data_r5lq5sf
# 
_audit.revision_id     1_0 
_audit.creation_date   2017-12-06 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5lq5 
_cell.length_a      46.3300 
_cell.length_b      57.6100 
_cell.length_c      54.7900 
_cell.angle_alpha   90.0000 
_cell.angle_beta    107.1500 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97950 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.460 
_diffrn_reflns.pdbx_d_res_low    44.270 
_diffrn_reflns.limit_h_max       28 
_diffrn_reflns.limit_h_min       -31 
_diffrn_reflns.limit_k_max       39 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       37 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            46424 
_diffrn_reflns.pdbx_number_obs   46405 
# 
_entry.id   5lq5 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5lq5 
_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.F_calc 
_refln.phase_calc 
_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 
_refln.fom 
1 1 1 -31 6  15 o 5.756967 2.769605  -12.05415      13.09566 7.649385      94.7   0.000000       0.000000 -12.05415      13.09566 ?        ?        5.756967 2.769605 ?              ?        0.01 
1 1 1 -31 6  16 o 11.56463 3.962200  28.77948       15.42044 8.001481      -76.7  0.000000       0.000000 28.77948       15.42044 ?        ?        11.56463 3.962200 ?              ?        0.02 
1 1 1 -31 7  14 o 10.05835 3.895634  19.40276       15.60255 2.103005      -10.2  0.000000       0.000000 19.40276       15.60255 ?        ?        10.05835 3.895634 ?              ?        0.00 
1 1 1 -31 7  15 o 5.941952 2.818303  -8.200337      12.57472 5.341251      -90.6  0.000000       0.000000 -8.200337      12.57472 ?        ?        5.941952 2.818303 ?              ?        0.01 
1 1 1 -30 0  8  o 5.037997 3.378443  -3.353468      13.32619 11.72759      0.0    -3.353468      13.32619 -3.353468      13.32619 5.037997 3.378443 5.037997 3.378443 0.000000       0.000000 0.01 
1 1 1 -30 0  9  o 4.228259 2.945886  -10.06613      12.51846 5.684553      0.0    -10.06613      12.51846 -10.06613      12.51846 4.228259 2.945886 4.228259 2.945886 0.000000       0.000000 0.00 
1 1 1 -30 0  10 o 4.206179 2.930121  -9.831239      12.37389 3.374547      180.0  -9.831239      12.37389 -9.831239      12.37389 4.206179 2.930121 4.206179 2.930121 0.000000       0.000000 0.00 
1 1 1 -30 0  11 o 6.834448 4.091519  9.187663       13.92481 13.38474      180.0  9.187663       13.92481 9.187663       13.92481 6.834448 4.091519 6.834448 4.091519 0.000000       0.000000 0.01 
1 1 1 -30 0  12 o 6.495659 3.927766  7.936797       13.09252 10.72962      180.0  7.936797       13.09252 7.936797       13.09252 6.495659 3.927766 6.495659 3.927766 0.000000       0.000000 0.01 
1 1 1 -30 0  14 o 5.195884 3.445450  -0.7424991     13.20521 16.92868      0.0    -0.7424991     13.20521 -0.7424991     13.20521 5.195884 3.445450 5.195884 3.445450 0.000000       0.000000 0.01 
1 1 1 -30 0  15 o 9.723812 4.685893  23.33678       14.75832 3.459807      0.0    23.33678       14.75832 23.33678       14.75832 9.723812 4.685893 9.723812 4.685893 0.000000       0.000000 0.01 
1 1 1 -30 0  16 o 6.352669 3.949832  7.467005       14.11007 0.9379746     0.0    7.467005       14.11007 7.467005       14.11007 6.352669 3.949832 6.352669 3.949832 0.000000       0.000000 0.00 
1 1 1 -30 0  17 o 3.003947 2.205316  -30.72739      12.36544 3.483836      0.0    -30.72739      12.36544 -30.72739      12.36544 3.003947 2.205316 3.003947 2.205316 0.000000       0.000000 0.00 
1 1 1 -30 0  18 o 6.984728 4.248222  11.67794       15.50644 12.99122      180.0  11.67794       15.50644 11.67794       15.50644 6.984728 4.248222 6.984728 4.248222 0.000000       0.000000 0.02 
1 1 1 -30 0  19 o 3.988168 2.844126  -15.60050      14.06595 9.403568      180.0  -15.60050      14.06595 -15.60050      14.06595 3.988168 2.844126 3.988168 2.844126 0.000000       0.000000 0.01 
1 1 1 -30 0  20 o 3.497547 2.548454  -27.23261      14.56604 11.95706      0.0    -27.23261      14.56604 -27.23261      14.56604 3.497547 2.548454 3.497547 2.548454 0.000000       0.000000 0.01 
1 1 1 -30 1  7  o 8.475095 3.591401  4.734196       14.72693 13.80280      -168.7 0.000000       0.000000 4.734196       14.72693 ?        ?        8.475095 3.591401 ?              ?        0.01 
1 1 1 -30 1  8  o 9.236256 3.183662  12.91437       9.960339 30.30776      49.9   30.93746       14.58819 -2.824476      13.63243 13.52062 3.737196 7.207790 3.239965 6.312829       4.946111 0.03 
1 1 1 -30 1  9  o 6.865115 2.874604  2.912701       9.256763 16.63172      -130.8 -11.52134      13.06071 17.48158       13.12158 6.123005 2.894704 10.46008 3.651458 -4.337079      4.659663 0.01 
1 1 1 -30 1  10 o 5.864277 2.641841  -2.780248      9.120137 6.391366      62.7   -1.509443      12.95831 -4.027599      12.83817 7.141163 3.188197 6.805610 3.093265 0.3355532      4.442172 0.00 
1 1 1 -30 1  11 o 8.905030 3.174139  12.01015       9.955062 11.01625      16.6   12.77794       14.25293 11.27881       13.91048 9.506955 3.711704 9.202705 3.644270 0.3042498      5.201677 0.01 
1 1 1 -30 1  12 o 15.91379 3.868583  44.95481       17.03065 18.75033      -125.6 44.95481       17.03065 0.000000       0.000000 15.91379 3.868583 ?        ?        ?              ?        0.05 
1 1 1 -30 1  13 o 8.007230 3.069821  8.750887       9.618692 3.375352      22.5   -4.684543      13.71098 21.77081       13.49730 6.836956 3.141067 11.11596 3.707286 -4.279006      4.859040 0.00 
1 1 1 -30 1  14 o 8.821739 3.566989  10.58940       13.61434 24.15939      44.3   0.000000       0.000000 10.58940       13.61434 ?        ?        8.821739 3.566989 ?              ?        0.03 
1 1 1 -30 1  15 f 7.240151 2.984507  5.460832       9.758495 15.38309      -123.4 5.563014       13.80143 5.358674       13.79976 7.981919 3.431924 7.952899 3.425714 0.2902031E-01  4.849084 0.02 
1 1 1 -30 1  16 o 9.397368 3.236472  15.31095       10.29277 7.550130      92.5   2.820657       14.48926 28.03469       14.62404 7.652935 3.396698 12.01268 3.850053 -4.359746      5.134244 0.01 
1 1 1 -30 1  17 o 8.719688 3.251442  12.81135       10.61786 7.781214      -127.4 11.66457       15.76529 13.76335       14.36417 8.870581 3.735186 9.093299 3.668502 -0.2227182     5.235411 0.01 
1 1 1 -30 1  18 o 18.18926 2.769430  56.02031       13.63035 8.286622      158.6  56.08848       19.47075 55.95480       19.08740 16.24973 4.243440 16.35518 4.166194 -0.1054497     5.946761 0.03 
1 1 1 -30 1  19 o 14.11860 4.317816  45.96696       18.61426 12.77797      17.2   0.000000       0.000000 45.96696       18.61426 ?        ?        14.11860 4.317816 ?              ?        0.04 
1 1 1 -30 1  20 o 7.540568 3.417333  4.810585       15.52986 6.858702      -54.3  0.000000       0.000000 4.810585       15.52986 ?        ?        7.540568 3.417333 ?              ?        0.01 
1 1 1 -30 2  7  o 18.75478 3.666811  58.03639       18.52488 10.57457      85.7   0.000000       0.000000 58.03639       18.52488 ?        ?        18.75478 3.666811 ?              ?        0.02 
1 1 1 -30 2  8  o 14.05925 3.927384  34.03121       16.01797 22.81386      -69.0  0.000000       0.000000 34.03121       16.01797 ?        ?        14.05925 3.927384 ?              ?        0.04 
1 1 1 -30 2  9  o 8.176718 3.113548  8.665847       9.850914 14.61647      141.4  -0.1622498     14.31504 16.60692       13.57684 7.661908 3.389688 10.29104 3.702286 -2.629135      5.019652 0.01 
1 1 1 -30 2  10 o 18.22516 3.657629  56.05028       17.97633 13.73922      -31.0  56.05028       17.97633 0.000000       0.000000 18.22516 3.657629 ?        ?        ?              ?        0.04 
1 1 1 -30 2  11 o 9.745897 3.247828  15.31966       10.35944 6.577454      68.1   13.50172       14.26247 17.34981       15.07194 9.627903 3.725763 10.39747 3.874476 -0.7695646     5.375210 0.01 
1 1 1 -30 2  12 o 15.07648 2.807912  36.46576       11.39244 12.71080      123.5  33.51559       15.88722 39.58850       16.34524 13.60484 3.948532 14.86630 3.890802 -1.261454      5.543397 0.03 
1 1 1 -30 2  13 o 13.24497 2.984180  29.05282       10.77731 8.847560      -27.8  29.98260       15.43548 28.16837       15.05449 12.76297 3.937177 12.40715 3.897954 0.3558197      5.540344 0.02 
1 1 1 -30 2  14 o 7.405112 2.974534  6.395333       9.399634 11.73146      -75.0  5.488535       13.26990 7.308498       13.31641 7.953800 3.391194 8.238150 3.448545 -0.2843499     4.836596 0.01 
1 1 1 -30 2  15 o 13.86557 3.064134  32.77787       11.55368 10.98657      158.4  25.47566       16.88530 39.20655       15.84318 11.43400 4.126823 14.42424 3.856792 -2.990231      5.648496 0.03 
1 1 1 -30 2  16 o 9.397566 3.231853  15.34027       10.26221 8.251654      -16.7  8.421865       14.35447 22.57289       14.67682 8.371859 3.546587 10.84321 3.855223 -2.471354      5.238418 0.01 
1 1 1 -30 2  17 o 12.41873 3.997030  31.64406       15.75019 4.347657      -116.9 0.000000       0.000000 31.64406       15.75019 ?        ?        12.41873 3.997030 ?              ?        0.01 
1 1 1 -30 2  18 o 9.091107 3.762092  14.34773       15.58744 5.341393      52.6   0.000000       0.000000 14.34773       15.58744 ?        ?        9.091107 3.762092 ?              ?        0.01 
1 1 1 -30 2  19 o 7.069257 3.261848  -0.3468052     15.01205 3.180500      78.4   0.000000       0.000000 -0.3468052     15.01205 ?        ?        7.069257 3.261848 ?              ?        0.00 
1 1 1 -30 2  20 o 10.87090 4.164185  29.33330       17.68901 6.816257      -121.5 0.000000       0.000000 29.33330       17.68901 ?        ?        10.87090 4.164185 ?              ?        0.02 
1 1 1 -30 2  21 o 9.878548 3.990989  24.15796       17.02751 1.352848      89.4   0.000000       0.000000 24.15796       17.02751 ?        ?        9.878548 3.990989 ?              ?        0.00 
1 1 1 -30 2  22 o 15.24787 4.549798  62.98256       20.84953 2.757697      94.6   0.000000       0.000000 62.98256       20.84953 ?        ?        15.24787 4.549798 ?              ?        0.02 
1 1 1 -30 3  7  o 7.202907 3.219600  -2.163713      13.25657 7.826975      -49.1  0.000000       0.000000 -2.163713      13.25657 ?        ?        7.202907 3.219600 ?              ?        0.01 
1 1 1 -30 3  8  o 11.41570 3.869962  21.63713       14.70459 14.78186      -6.4   0.000000       0.000000 21.63713       14.70459 ?        ?        11.41570 3.869962 ?              ?        0.02 
1 1 1 -30 3  10 o 12.00570 3.821919  24.92185       14.42998 2.884111      44.6   0.000000       0.000000 24.92185       14.42998 ?        ?        12.00570 3.821919 ?              ?        0.00 
1 1 1 -30 3  11 o 5.367886 2.498740  -6.312635      9.106643 14.64526      -85.9  -6.670652      13.50020 -6.013708      12.33589 6.646009 3.075972 6.403447 2.955425 0.2425618      4.265694 0.01 
1 1 1 -30 3  12 o 9.740701 3.206936  15.57162       10.10881 12.55702      119.0  19.30727       14.70458 12.22412       13.91971 10.65473 3.850381 9.277448 3.654313 1.377282       5.308431 0.02 
1 1 1 -30 3  13 o 11.40873 3.303636  22.41155       11.13297 5.698614      113.5  26.02948       16.05059 19.05710       15.45508 11.85610 4.042845 10.52129 3.922864 1.334812       5.633245 0.01 
1 1 1 -30 3  14 o 7.889197 3.090383  8.347420       9.907806 16.09575      -40.6  13.24773       15.12426 4.663536       13.11341 9.384654 3.771930 7.792371 3.347783 1.592283       5.043323 0.02 
1 1 1 -30 3  15 o 20.45187 3.443046  73.29505       18.97562 12.57135      132.6  0.000000       0.000000 73.29505       18.97562 ?        ?        20.45187 3.443046 ?              ?        0.05 
1 1 1 -30 3  16 o 9.279337 3.717687  14.18158       14.64315 2.134710      -106.8 0.000000       0.000000 14.18158       14.64315 ?        ?        9.279337 3.717687 ?              ?        0.00 
1 1 1 -30 3  17 o 14.67614 3.955908  43.12148       16.58601 6.236338      -81.5  0.000000       0.000000 43.12148       16.58601 ?        ?        14.67614 3.955908 ?              ?        0.02 
1 1 1 -30 3  19 o 7.323712 3.363895  1.335467       15.71244 6.095098      -71.1  0.000000       0.000000 1.335467       15.71244 ?        ?        7.323712 3.363895 ?              ?        0.01 
1 1 1 -30 3  20 o 5.342985 2.633642  -18.97689      14.03413 7.588144      128.4  0.000000       0.000000 -18.97689      14.03413 ?        ?        5.342985 2.633642 ?              ?        0.01 
1 1 1 -30 3  21 o 6.752219 3.174702  -1.603974      15.32376 0.4935232     177.7  0.000000       0.000000 -1.603974      15.32376 ?        ?        6.752219 3.174702 ?              ?        0.00 
1 1 1 -30 4  7  o 6.821328 3.116591  -5.335758      13.25013 1.850916      137.0  0.000000       0.000000 -5.335758      13.25013 ?        ?        6.821328 3.116591 ?              ?        0.00 
1 1 1 -30 4  9  o 9.848215 3.775716  14.09946       14.55110 9.753378      49.9   0.000000       0.000000 14.09946       14.55110 ?        ?        9.848215 3.775716 ?              ?        0.01 
1 1 1 -30 4  10 o 13.40985 3.828694  31.52948       15.05341 11.41551      -19.1  0.000000       0.000000 31.52948       15.05341 ?        ?        13.40985 3.828694 ?              ?        0.02 
1 1 1 -30 4  11 o 12.90602 3.878393  29.71524       15.10962 1.827307      -33.1  0.000000       0.000000 29.71524       15.10962 ?        ?        12.90602 3.878393 ?              ?        0.00 
1 1 1 -30 4  12 o 11.29788 3.937489  22.68747       15.25433 3.262034      57.5   0.000000       0.000000 22.68747       15.25433 ?        ?        11.29788 3.937489 ?              ?        0.01 
1 1 1 -30 4  13 o 12.33098 3.858662  27.95830       14.76724 0.7836785     -130.9 0.000000       0.000000 27.95830       14.76724 ?        ?        12.33098 3.858662 ?              ?        0.00 
1 1 1 -30 4  14 o 12.21488 3.932547  28.24476       15.24535 17.38234      -150.1 0.000000       0.000000 28.24476       15.24535 ?        ?        12.21488 3.932547 ?              ?        0.04 
1 1 1 -30 4  15 o 11.77769 3.995864  27.06073       15.67718 11.12750      76.8   0.000000       0.000000 27.06073       15.67718 ?        ?        11.77769 3.995864 ?              ?        0.02 
1 1 1 -30 4  16 o 8.963013 3.649521  12.50103       14.36741 11.88679      -98.8  0.000000       0.000000 12.50103       14.36741 ?        ?        8.963013 3.649521 ?              ?        0.02 
1 1 1 -30 4  18 o 10.35661 3.889869  22.34372       15.25351 1.399744      -88.6  0.000000       0.000000 22.34372       15.25351 ?        ?        10.35661 3.889869 ?              ?        0.00 
1 1 1 -30 4  19 o 8.037433 3.542660  8.303462       15.49848 3.712972      100.5  0.000000       0.000000 8.303462       15.49848 ?        ?        8.037433 3.542660 ?              ?        0.01 
1 1 1 -30 4  20 o 6.076946 2.912904  -8.460059      14.18904 4.636837      132.5  0.000000       0.000000 -8.460059      14.18904 ?        ?        6.076946 2.912904 ?              ?        0.01 
1 1 1 -30 4  21 o 9.515594 3.945092  22.11456       17.18497 7.152681      -84.6  0.000000       0.000000 22.11456       17.18497 ?        ?        9.515594 3.945092 ?              ?        0.02 
1 1 1 -30 5  7  f 7.107945 3.178590  -2.123609      12.93656 6.198200      37.3   0.000000       0.000000 -2.123609      12.93656 ?        ?        7.107945 3.178590 ?              ?        0.00 
1 1 1 -30 5  8  o 15.10828 3.844740  39.30204       16.26686 7.879301      -56.4  0.000000       0.000000 39.30204       16.26686 ?        ?        15.10828 3.844740 ?              ?        0.01 
1 1 1 -30 5  9  o 12.50647 3.935607  27.36629       15.34062 3.104994      -113.2 0.000000       0.000000 27.36629       15.34062 ?        ?        12.50647 3.935607 ?              ?        0.00 
1 1 1 -30 5  10 o 7.333100 3.213532  0.9548600      12.58442 8.688148      147.2  0.000000       0.000000 0.9548600      12.58442 ?        ?        7.333100 3.213532 ?              ?        0.01 
1 1 1 -30 5  11 o 4.964739 2.427492  -18.05067      11.18545 17.53374      -161.8 0.000000       0.000000 -18.05067      11.18545 ?        ?        4.964739 2.427492 ?              ?        0.01 
1 1 1 -30 5  12 o 7.248862 3.179044  1.363349       12.33684 8.239083      66.0   0.000000       0.000000 1.363349       12.33684 ?        ?        7.248862 3.179044 ?              ?        0.01 
1 1 1 -30 5  13 o 5.087188 2.475283  -16.04929      11.23498 4.335522      110.0  0.000000       0.000000 -16.04929      11.23498 ?        ?        5.087188 2.475283 ?              ?        0.00 
1 1 1 -30 5  14 o 11.60910 3.827174  25.20830       14.39540 8.195770      -49.3  0.000000       0.000000 25.20830       14.39540 ?        ?        11.60910 3.827174 ?              ?        0.02 
1 1 1 -30 5  15 o 9.316860 3.707080  14.07655       14.45940 8.182868      -74.6  0.000000       0.000000 14.07655       14.45940 ?        ?        9.316860 3.707080 ?              ?        0.01 
1 1 1 -30 5  17 o 16.73038 3.868346  54.94265       17.72063 8.831889      -177.9 0.000000       0.000000 54.94265       17.72063 ?        ?        16.73038 3.868346 ?              ?        0.03 
1 1 1 -30 5  18 o 11.83702 4.028155  30.76559       15.93293 4.860694      50.7   0.000000       0.000000 30.76559       15.93293 ?        ?        11.83702 4.028155 ?              ?        0.01 
1 1 1 -30 5  19 o 16.08299 4.404557  60.38535       20.36973 8.424627      -72.6  0.000000       0.000000 60.38535       20.36973 ?        ?        16.08299 4.404557 ?              ?        0.04 
1 1 1 -30 5  20 o 8.130419 3.606172  10.08714       16.30384 3.201465      116.1  0.000000       0.000000 10.08714       16.30384 ?        ?        8.130419 3.606172 ?              ?        0.01 
1 1 1 -30 5  21 o 6.467290 3.078101  -4.579508      15.25960 0.6373919     103.3  0.000000       0.000000 -4.579508      15.25960 ?        ?        6.467290 3.078101 ?              ?        0.00 
1 1 1 -30 6  7  o 13.79245 4.002949  33.13364       16.32820 2.412051      -83.7  0.000000       0.000000 33.13364       16.32820 ?        ?        13.79245 4.002949 ?              ?        0.00 
1 1 1 -30 6  8  o 12.24388 4.086232  26.12497       16.39713 7.318562      135.5  0.000000       0.000000 26.12497       16.39713 ?        ?        12.24388 4.086232 ?              ?        0.01 
1 1 1 -30 6  9  o 6.874387 3.100106  -2.755726      12.59600 7.258841      60.6   0.000000       0.000000 -2.755726      12.59600 ?        ?        6.874387 3.100106 ?              ?        0.01 
1 1 1 -30 6  10 o 11.67314 3.935910  23.94789       15.20938 17.62208      -99.7  0.000000       0.000000 23.94789       15.20938 ?        ?        11.67314 3.935910 ?              ?        0.03 
1 1 1 -30 6  11 o 21.37865 3.303814  75.91137       19.09807 4.129828      -119.9 0.000000       0.000000 75.91137       19.09807 ?        ?        21.37865 3.303814 ?              ?        0.01 
1 1 1 -30 6  12 o 14.23991 3.839851  36.85760       15.62334 10.51996      3.1    0.000000       0.000000 36.85760       15.62334 ?        ?        14.23991 3.839851 ?              ?        0.02 
1 1 1 -30 6  13 o 7.751783 3.331971  4.443919       13.00180 3.967396      -90.2  0.000000       0.000000 4.443919       13.00180 ?        ?        7.751783 3.331971 ?              ?        0.00 
1 1 1 -30 6  14 o 11.35496 3.883350  24.36803       14.81125 6.595968      96.3   0.000000       0.000000 24.36803       14.81125 ?        ?        11.35496 3.883350 ?              ?        0.01 
1 1 1 -30 6  15 o 9.958960 3.800697  17.85970       14.69975 10.37953      -27.5  0.000000       0.000000 17.85970       14.69975 ?        ?        9.958960 3.800697 ?              ?        0.02 
1 1 1 -30 6  16 o 8.656180 3.633452  10.64860       14.84468 12.26235      150.9  0.000000       0.000000 10.64860       14.84468 ?        ?        8.656180 3.633452 ?              ?        0.02 
1 1 1 -30 6  17 o 11.66149 3.983330  28.76038       15.58274 5.374402      -24.4  0.000000       0.000000 28.76038       15.58274 ?        ?        11.66149 3.983330 ?              ?        0.01 
1 1 1 -30 6  18 o 5.432641 2.657324  -16.71196      13.44313 1.899994      61.2   0.000000       0.000000 -16.71196      13.44313 ?        ?        5.432641 2.657324 ?              ?        0.00 
1 1 1 -30 6  19 o 8.547800 3.695944  12.59078       16.18234 7.833177      6.0    0.000000       0.000000 12.59078       16.18234 ?        ?        8.547800 3.695944 ?              ?        0.01 
1 1 1 -30 6  20 o 6.215424 3.008779  -10.83193      16.04864 3.595333      119.2  0.000000       0.000000 -10.83193      16.04864 ?        ?        6.215424 3.008779 ?              ?        0.00 
1 1 1 -30 7  7  o 7.300754 3.313411  -3.941662      14.66362 5.081413      -180.0 0.000000       0.000000 -3.941662      14.66362 ?        ?        7.300754 3.313411 ?              ?        0.00 
1 1 1 -30 7  8  o 6.260819 2.929797  -8.958496      12.78979 8.121429      -139.1 0.000000       0.000000 -8.958496      12.78979 ?        ?        6.260819 2.929797 ?              ?        0.00 
1 1 1 -30 7  9  o 13.12294 3.966126  30.70830       15.76841 1.853747      178.6  0.000000       0.000000 30.70830       15.76841 ?        ?        13.12294 3.966126 ?              ?        0.00 
1 1 1 -30 7  10 o 6.060514 2.872568  -11.25398      13.02038 3.104857      -29.1  0.000000       0.000000 -11.25398      13.02038 ?        ?        6.060514 2.872568 ?              ?        0.00 
1 1 1 -30 7  11 o 8.139531 3.436021  5.946868       13.39526 10.48367      75.7   0.000000       0.000000 5.946868       13.39526 ?        ?        8.139531 3.436021 ?              ?        0.01 
1 1 1 -30 7  12 o 6.080639 2.882717  -10.65051      13.12593 14.29219      -3.3   0.000000       0.000000 -10.65051      13.12593 ?        ?        6.080639 2.882717 ?              ?        0.01 
1 1 1 -30 7  14 o 11.97920 3.938118  27.74823       15.24604 1.038841      -49.6  0.000000       0.000000 27.74823       15.24604 ?        ?        11.97920 3.938118 ?              ?        0.00 
1 1 1 -30 7  15 o 8.630448 3.589750  10.35641       14.29406 9.069779      -165.5 0.000000       0.000000 10.35641       14.29406 ?        ?        8.630448 3.589750 ?              ?        0.01 
1 1 1 -30 7  16 o 9.105488 3.632699  14.21978       13.92163 5.045981      74.6   0.000000       0.000000 14.21978       13.92163 ?        ?        9.105488 3.632699 ?              ?        0.01 
1 1 1 -30 7  17 o 8.071140 3.570192  6.836797       15.87435 5.820001      -106.5 0.000000       0.000000 6.836797       15.87435 ?        ?        8.071140 3.570192 ?              ?        0.01 
1 1 1 -30 7  18 o 5.694686 2.755726  -12.59651      13.43261 6.818500      37.3   0.000000       0.000000 -12.59651      13.43261 ?        ?        5.694686 2.755726 ?              ?        0.01 
1 1 1 -30 7  19 o 6.019969 2.886004  -8.926032      13.93922 7.486619      -168.5 0.000000       0.000000 -8.926032      13.93922 ?        ?        6.019969 2.886004 ?              ?        0.01 
1 1 1 -30 7  20 o 6.540063 3.099045  -4.136454      15.13508 3.324241      -108.2 0.000000       0.000000 -4.136454      15.13508 ?        ?        6.540063 3.099045 ?              ?        0.00 
1 1 1 -30 8  7  o 22.46137 3.513422  83.18740       21.32644 3.746286      163.4  0.000000       0.000000 83.18740       21.32644 ?        ?        22.46137 3.513422 ?              ?        0.01 
1 1 1 -30 8  8  o 11.17024 4.046173  21.02602       16.25023 9.521324      0.4    0.000000       0.000000 21.02602       16.25023 ?        ?        11.17024 4.046173 ?              ?        0.01 
1 1 1 -30 8  9  o 6.074266 2.860965  -9.781586      12.54195 8.688318      -7.5   0.000000       0.000000 -9.781586      12.54195 ?        ?        6.074266 2.860965 ?              ?        0.01 
1 1 1 -30 8  10 o 9.019027 3.642140  10.53402       14.17396 15.45744      -154.2 0.000000       0.000000 10.53402       14.17396 ?        ?        9.019027 3.642140 ?              ?        0.02 
1 1 1 -30 8  11 f 21.57613 3.262831  77.68741       19.05521 7.344380      58.7   0.000000       0.000000 77.68741       19.05521 ?        ?        21.57613 3.262831 ?              ?        0.02 
1 1 1 -30 8  13 o 7.956049 3.402098  5.719612       13.42548 8.511827      -169.6 0.000000       0.000000 5.719612       13.42548 ?        ?        7.956049 3.402098 ?              ?        0.01 
1 1 1 -30 8  14 o 12.16644 3.937714  28.98955       15.27254 1.814945      -55.5  0.000000       0.000000 28.98955       15.27254 ?        ?        12.16644 3.937714 ?              ?        0.00 
1 1 1 -30 8  15 o 8.435658 3.563515  9.332802       14.42416 6.639131      175.9  0.000000       0.000000 9.332802       14.42416 ?        ?        8.435658 3.563515 ?              ?        0.01 
1 1 1 -30 8  16 o 4.992202 2.460316  -19.72741      12.23002 10.30598      40.6   0.000000       0.000000 -19.72741      12.23002 ?        ?        4.992202 2.460316 ?              ?        0.01 
1 1 1 -30 8  17 o 6.736119 3.081074  -0.5991495     12.99701 11.55378      -89.7  -11.63210      26.01439 3.070830       15.00374 7.783341 3.782452 7.478091 3.376879 0.3052506      5.070529 0.01 
1 1 1 -30 8  18 o 8.017501 3.384298  9.796231       12.99371 7.238142      99.4   35.48260       26.12988 1.357811       14.97672 11.05480 4.737126 7.193758 3.296776 3.861040       5.771403 0.01 
1 1 1 -30 8  19 o 7.449383 3.275672  6.508159       13.17751 4.972310      -66.9  3.592183       27.13815 7.407804       15.07384 8.355827 4.011352 7.757339 3.452523 0.5984879      5.292529 0.01 
1 1 1 -30 9  7  o 14.27459 4.093425  36.60933       17.17066 10.00118      -108.9 0.000000       0.000000 36.60933       17.17066 ?        ?        14.27459 4.093425 ?              ?        0.02 
1 1 1 -30 9  8  o 23.76121 3.279755  92.41135       21.19306 16.02546      61.8   0.000000       0.000000 92.41135       21.19306 ?        ?        23.76121 3.279755 ?              ?        0.05 
1 1 1 -30 9  9  o 16.28980 3.938147  47.47564       17.72374 5.218723      -125.4 0.000000       0.000000 47.47564       17.72374 ?        ?        16.28980 3.938147 ?              ?        0.01 
1 1 1 -30 9  10 o 7.854187 3.432471  2.830205       14.27112 5.063963      170.8  0.000000       0.000000 2.830205       14.27112 ?        ?        7.854187 3.432471 ?              ?        0.00 
1 1 1 -30 9  11 o 9.166551 3.805247  10.84339       16.01693 2.604898      28.9   0.000000       0.000000 10.84339       16.01693 ?        ?        9.166551 3.805247 ?              ?        0.00 
1 1 1 -30 9  12 o 9.953060 3.793633  16.87429       14.63331 10.19948      -139.8 0.000000       0.000000 16.87429       14.63331 ?        ?        9.953060 3.793633 ?              ?        0.01 
1 1 1 -30 9  13 o 6.110994 2.895412  -9.603982      13.20450 12.64415      -11.0  0.000000       0.000000 -9.603982      13.20450 ?        ?        6.110994 2.895412 ?              ?        0.01 
1 1 1 -30 9  14 o 7.507237 3.328421  2.759545       13.87521 8.238521      -117.5 0.000000       0.000000 2.759545       13.87521 ?        ?        7.507237 3.328421 ?              ?        0.01 
1 1 1 -30 9  15 o 7.272694 3.275784  1.308540       14.01562 8.345375      119.5  0.000000       0.000000 1.308540       14.01562 ?        ?        7.272694 3.275784 ?              ?        0.01 
1 1 1 -30 9  16 o 6.911867 3.096606  1.537587       12.33886 9.446925      -14.4  -16.41213      25.57388 6.983846       14.08695 7.577181 3.697402 7.897129 3.431311 -0.3199482     5.044271 0.01 
1 1 1 -30 9  17 o 8.330915 3.397901  11.49177       12.47997 7.419587      132.3  25.13192       24.87144 6.901728       14.42778 10.25624 4.505395 7.828146 3.435357 2.428097       5.665709 0.01 
1 1 1 -30 9  18 o 8.098529 3.420969  10.44432       13.29243 8.596037      -35.3  -14.78696      23.90853 21.73261       15.99180 7.221079 3.534588 9.902574 3.911811 -2.681494      5.272151 0.02 
1 1 1 -30 10 7  o 12.26658 4.166211  27.11802       17.04278 5.949617      81.2   0.000000       0.000000 27.11802       17.04278 ?        ?        12.26658 4.166211 ?              ?        0.01 
1 1 1 -30 10 8  o 16.86950 3.890929  50.47390       17.96461 6.698690      -116.8 0.000000       0.000000 50.47390       17.96461 ?        ?        16.86950 3.890929 ?              ?        0.01 
1 1 1 -30 10 10 o 10.21389 3.832447  17.64963       14.79861 13.58598      99.6   0.000000       0.000000 17.64963       14.79861 ?        ?        10.21389 3.832447 ?              ?        0.02 
1 1 1 -30 10 11 o 9.498602 3.734254  14.23696       14.51096 9.437826      -61.7  0.000000       0.000000 14.23696       14.51096 ?        ?        9.498602 3.734254 ?              ?        0.01 
1 1 1 -30 10 12 f 8.427368 3.528122  8.540268       13.94027 5.777265      127.2  0.000000       0.000000 8.540268       13.94027 ?        ?        8.427368 3.528122 ?              ?        0.01 
1 1 1 -30 10 13 o 6.818194 3.166980  -4.856418      14.50572 2.995023      -5.2   0.000000       0.000000 -4.856418      14.50572 ?        ?        6.818194 3.166980 ?              ?        0.00 
1 1 1 -30 10 14 o 17.10842 3.863258  56.37494       18.02777 2.015604      117.9  0.000000       0.000000 56.37494       18.02777 ?        ?        17.10842 3.863258 ?              ?        0.01 
1 1 1 -30 10 15 o 6.707235 3.043070  -0.4897714     12.35631 5.758774      166.8  -18.64078      26.18965 4.707460       14.01411 7.615912 3.721779 7.645987 3.369487 -0.3007507E-01 5.020467 0.01 
1 1 1 -30 10 16 o 8.460542 3.471885  11.61938       13.12862 7.403733      -43.1  -8.948948      25.80682 18.80119       15.24938 7.939751 3.836671 9.716640 3.825616 -1.776889      5.418061 0.01 
1 1 1 -30 10 17 o 6.597142 3.007595  -0.1046307     12.25297 7.712542      147.1  33.99302       25.46502 -10.37742      13.97739 11.02955 4.700016 5.982707 2.873845 5.046843       5.509005 0.01 
1 1 1 -30 11 9  o 11.80017 4.010286  25.70483       15.79123 2.000787      103.6  0.000000       0.000000 25.70483       15.79123 ?        ?        11.80017 4.010286 ?              ?        0.00 
1 1 1 -30 11 10 o 6.459172 3.009571  -6.737492      13.26014 11.69293      88.5   0.000000       0.000000 -6.737492      13.26014 ?        ?        6.459172 3.009571 ?              ?        0.01 
1 1 1 -30 11 11 o 8.548193 3.580668  8.801900       14.37057 7.870484      -64.7  0.000000       0.000000 8.801900       14.37057 ?        ?        8.548193 3.580668 ?              ?        0.01 
1 1 1 -30 11 12 o 28.11231 3.067797  133.2030       23.70483 7.212820      84.9   0.000000       0.000000 133.2030       23.70483 ?        ?        28.11231 3.067797 ?              ?        0.04 
1 1 1 -30 11 13 o 14.47954 4.242332  43.42703       18.26284 12.81600      -125.1 0.000000       0.000000 43.42703       18.26284 ?        ?        14.47954 4.242332 ?              ?        0.03 
1 1 1 -30 11 14 o 5.667866 2.738589  -13.69842      13.14104 5.060794      110.2  0.000000       0.000000 -13.69842      13.14104 ?        ?        5.667866 2.738589 ?              ?        0.00 
1 1 1 -30 11 15 o 10.82309 3.833906  24.06991       14.50316 6.160738      70.9   -18.35623      28.91759 38.32808       16.76398 7.884441 3.865099 13.38057 4.098651 -5.496132      5.633643 0.01 
1 1 1 -30 11 16 o 9.984480 3.716673  20.31076       13.86216 8.021808      -85.7  -28.51212      27.68454 36.64753       16.01433 7.221161 3.584313 13.01031 4.009767 -5.789145      5.378246 0.02 
1 1 1 -30 12 8  o 12.42801 4.080290  28.76038       16.36887 3.734974      113.4  0.000000       0.000000 28.76038       16.36887 ?        ?        12.42801 4.080290 ?              ?        0.01 
1 1 1 -30 12 9  o 10.14130 3.887535  17.25050       15.42427 4.840482      139.7  0.000000       0.000000 17.25050       15.42427 ?        ?        10.14130 3.887535 ?              ?        0.01 
1 1 1 -30 12 10 o 9.588259 3.812117  14.57498       15.27896 2.447875      -131.5 0.000000       0.000000 14.57498       15.27896 ?        ?        9.588259 3.812117 ?              ?        0.00 
1 1 1 -30 12 11 o 10.10370 3.892364  18.10797       15.51577 1.730195      -107.3 0.000000       0.000000 18.10797       15.51577 ?        ?        10.10370 3.892364 ?              ?        0.00 
1 1 1 -30 12 12 o 8.924489 3.783835  10.80329       16.36194 3.228196      -101.5 0.000000       0.000000 10.80329       16.36194 ?        ?        8.924489 3.783835 ?              ?        0.00 
1 1 1 -30 12 13 o 8.613806 3.679526  9.735752       15.67486 4.283243      -179.4 0.000000       0.000000 9.735752       15.67486 ?        ?        8.613806 3.679526 ?              ?        0.01 
1 1 1 -30 12 14 o 6.248305 2.980028  -9.907628      14.45524 6.731893      69.2   0.000000       0.000000 -9.907628      14.45524 ?        ?        6.248305 2.980028 ?              ?        0.01 
1 1 1 -29 0  4  o 6.753541 4.132868  6.853985       14.87535 7.750517      0.0    6.853985       14.87535 6.853985       14.87535 6.753541 4.132868 6.753541 4.132868 0.000000       0.000000 0.00 
1 1 1 -29 0  5  o 20.36868 3.760891  66.34367       19.25420 1.331260      0.0    66.34367       19.25420 66.34367       19.25420 20.36868 3.760891 20.36868 3.760891 0.000000       0.000000 0.00 
1 1 1 -29 0  6  o 36.68276 2.711348  196.8921       27.43127 9.012685      180.0  196.8921       27.43127 196.8921       27.43127 36.68276 2.711348 36.68276 2.711348 0.000000       0.000000 0.03 
1 1 1 -29 0  7  o 31.30789 2.862821  145.1769       24.53481 26.44645      0.0    145.1769       24.53481 145.1769       24.53481 31.30789 2.862821 31.30789 2.862821 0.000000       0.000000 0.09 
1 1 1 -29 0  8  o 13.31262 5.067823  36.20829       17.73410 20.62646      180.0  36.20829       17.73410 36.20829       17.73410 13.31262 5.067823 13.31262 5.067823 0.000000       0.000000 0.03 
1 1 1 -29 0  9  o 6.428857 4.046885  4.646349       15.29968 7.481723      0.0    4.646349       15.29968 4.646349       15.29968 6.428857 4.046885 6.428857 4.046885 0.000000       0.000000 0.01 
1 1 1 -29 0  10 o 15.74258 4.050177  43.01504       15.39536 3.607006      0.0    43.01504       15.39536 43.01504       15.39536 15.74258 4.050177 15.74258 4.050177 0.000000       0.000000 0.01 
1 1 1 -29 0  11 o 38.02304 2.218488  209.5174       23.38233 17.97181      180.0  209.5174       23.38233 209.5174       23.38233 38.02304 2.218488 38.02304 2.218488 0.000000       0.000000 0.09 
1 1 1 -29 0  12 o 22.55747 2.748369  77.18603       16.63587 21.69344      0.0    77.18603       16.63587 77.18603       16.63587 22.55747 2.748369 22.55747 2.748369 0.000000       0.000000 0.07 
1 1 1 -29 0  13 o 9.036107 5.529333  17.73939       26.62228 6.189993      0.0    17.73939       26.62228 17.73939       26.62228 9.036107 5.529333 9.036107 5.529333 0.000000       0.000000 0.01 
1 1 1 -29 0  14 o 4.200295 2.914998  -8.643529      11.94358 25.47740      180.0  -8.643529      11.94358 -8.643529      11.94358 4.200295 2.914998 4.200295 2.914998 0.000000       0.000000 0.01 
1 1 1 -29 0  15 f 4.109410 2.861851  -9.094114      11.78002 12.98472      0.0    -9.094114      11.78002 -9.094114      11.78002 4.109410 2.861851 4.109410 2.861851 0.000000       0.000000 0.01 
1 1 1 -29 0  16 o 5.194661 3.407324  0.3340041      12.37466 1.790907      180.0  0.3340041      12.37466 0.3340041      12.37466 5.194661 3.407324 5.194661 3.407324 0.000000       0.000000 0.00 
1 1 1 -29 0  17 o 16.47059 4.849209  52.99473       19.39264 5.814691      180.0  52.99473       19.39264 52.99473       19.39264 16.47059 4.849209 16.47059 4.849209 0.000000       0.000000 0.02 
1 1 1 -29 0  18 o 11.02827 5.088429  30.42184       17.24145 12.91631      0.0    30.42184       17.24145 30.42184       17.24145 11.02827 5.088429 11.02827 5.088429 0.000000       0.000000 0.03 
1 1 1 -29 0  19 o 8.762916 4.727700  20.73956       16.08196 6.484128      180.0  20.73956       16.08196 20.73956       16.08196 8.762916 4.727700 8.762916 4.727700 0.000000       0.000000 0.01 
1 1 1 -29 0  20 o 4.024508 2.866631  -15.56995      14.13007 6.644704      180.0  -15.56995      14.13007 -15.56995      14.13007 4.024508 2.866631 4.024508 2.866631 0.000000       0.000000 0.00 
1 1 1 -29 0  21 o 6.689039 4.173091  10.39079       15.88644 4.274697      180.0  10.39079       15.88644 10.39079       15.88644 6.689039 4.173091 6.689039 4.173091 0.000000       0.000000 0.01 
1 1 1 -29 0  23 o 8.767112 4.915104  25.39928       18.12670 3.441033      0.0    25.39928       18.12670 25.39928       18.12670 8.767112 4.915104 8.767112 4.915104 0.000000       0.000000 0.01 
1 1 1 -29 0  24 o 4.891248 3.406818  -5.446522      16.70967 8.403920      0.0    -5.446522      16.70967 -5.446522      16.70967 4.891248 3.406818 4.891248 3.406818 0.000000       0.000000 0.01 
1 1 1 -29 1  2  o 22.54131 3.527925  79.08150       21.49013 9.211951      -60.5  79.08150       21.49013 0.000000       0.000000 22.54131 3.527925 ?        ?        ?              ?        0.02 
1 1 1 -29 1  3  o 19.14532 2.593166  54.72242       13.51459 16.58107      81.1   62.48604       19.58597 47.66661       18.67181 19.89741 3.657960 17.14835 3.974884 2.749056       5.401886 0.03 
1 1 1 -29 1  4  f 24.21659 3.145741  89.60406       20.78118 10.16198      -2.3   0.000000       0.000000 89.60406       20.78118 ?        ?        24.21659 3.145741 ?              ?        0.02 
1 1 1 -29 1  5  o 9.773543 3.777597  11.68940       14.64911 17.26377      -150.5 0.000000       0.000000 11.68940       14.64911 ?        ?        9.773543 3.777597 ?              ?        0.01 
1 1 1 -29 1  6  o 7.918743 3.097978  6.648555       9.945914 16.65023      58.7   -1.777567      13.79343 15.77429       14.35464 7.520374 3.327202 10.48708 3.802281 -2.966709      5.052485 0.01 
1 1 1 -29 1  7  o 17.31546 2.707512  45.48723       12.66960 9.353426      -91.9  48.94612       17.92349 42.03294       17.91157 17.35992 3.801008 15.93291 4.023485 1.427011       5.534988 0.02 
1 1 1 -29 1  8  o 6.596746 2.885029  -0.6887346     10.09795 7.901545      132.8  -7.096519      13.80298 6.689749       14.81162 6.877105 3.156590 8.908319 3.675004 -2.031213      4.844555 0.00 
1 1 1 -29 1  9  o 17.14195 2.521431  44.37031       11.71538 29.90739      -4.7   36.99168       15.27700 54.90445       18.25365 15.03396 3.669724 18.39835 3.679717 -3.364388      5.196845 0.06 
1 1 1 -29 1  10 o 16.68396 2.574651  42.34475       11.61556 14.54333      139.8  34.70583       15.37624 52.49820       17.72723 14.44938 3.769808 17.93149 3.662394 -3.482112      5.255909 0.03 
1 1 1 -29 1  11 o 8.177701 3.060128  8.705235       9.421803 6.577728      -179.4 7.704600       13.50340 9.654527       13.15241 8.719347 3.542621 8.999158 3.549864 -0.2798109     5.015147 0.01 
1 1 1 -29 1  12 f 9.390768 3.463707  12.71039       11.98939 11.52006      -150.0 -0.2219663     13.27604 69.89575       27.91723 7.445637 3.280442 19.14278 5.120203 -11.69714      6.080935 0.01 
1 1 1 -29 1  13 o 14.31550 2.595759  31.88295       9.999809 13.42440      -153.7 28.07519       14.30555 35.52129       13.98367 12.79636 3.756181 14.58021 3.481043 -1.783849      5.121187 0.03 
1 1 1 -29 1  14 o 7.712371 3.206987  5.074898       11.40376 5.748704      -55.0  -28.79858      23.06267 16.03719       13.11989 7.225963 3.522751 10.04631 3.636107 -2.820347      5.062711 0.01 
1 1 1 -29 1  15 o 4.509293 2.180653  -11.73707      8.376307 7.034590      19.6   -3.993253      11.46620 -20.59884      12.26597 6.363993 2.904422 5.115748 2.509769 1.248244       3.838568 0.00 
1 1 1 -29 1  16 o 10.58570 3.371412  19.25706       11.22758 4.102723      54.9   9.686100       15.78161 29.06594       15.97656 9.003517 3.760507 12.47743 4.026529 -3.473915      5.509478 0.01 
1 1 1 -29 1  17 o 3.788700 1.898961  -22.39283      8.627207 8.398934      45.7   -19.52170      12.04404 -25.41838      12.36366 5.064371 2.485051 4.798038 2.383898 0.2663321      3.443610 0.00 
1 1 1 -29 1  18 o 17.68585 2.406358  49.62273       11.58229 4.114185      -147.2 44.58596       14.74067 57.74993       18.72456 15.81231 3.435117 17.47536 3.930610 -1.663053      5.220127 0.02 
1 1 1 -29 1  19 o 13.25763 2.956420  30.43057       10.67158 16.55455      -156.4 25.21785       13.58691 38.82461       17.24146 11.36155 3.716697 13.63624 4.152660 -2.274692      5.573009 0.05 
1 1 1 -29 1  20 o 4.659355 2.280551  -14.71565      9.949113 5.576952      89.2   -19.32637      14.34024 -10.43662      13.81481 5.522234 2.710106 6.019642 2.882447 -0.4974079     3.956409 0.00 
1 1 1 -29 1  21 o 6.766803 3.185997  -4.390446      15.52850 10.24279      23.5   -4.390446      15.52850 0.000000       0.000000 6.766803 3.185997 ?        ?        ?              ?        0.01 
1 1 1 -29 1  22 o 5.531847 2.627501  -6.714163      11.00573 14.11903      -10.0  -4.623432      15.77504 -8.696865      15.36209 6.664091 3.159594 6.280499 3.015836 0.3835917      4.367871 0.01 
1 1 1 -29 1  23 o 5.960257 2.801777  -3.384678      11.92455 11.26366      -152.8 -28.01559      17.66270 17.24477       16.16444 5.505458 2.753196 8.794477 3.746005 -3.289018      4.648940 0.01 
1 1 1 -29 1  24 o 7.004817 3.133296  5.998899       12.57935 3.468654      133.3  2.515101       18.00458 9.321343       17.58269 7.177670 3.394916 7.724782 3.551908 -0.5471129     4.913400 0.01 
1 1 1 -29 2  2  o 19.18089 2.595297  54.90337       13.55155 13.43481      -106.7 75.16658       19.54183 36.13190       18.80877 22.11958 3.259726 14.79955 4.296567 7.320032       5.393172 0.02 
1 1 1 -29 2  3  o 14.98188 3.084792  34.73718       12.48192 19.12847      -50.5  38.95829       17.71406 30.57462       17.59080 15.43449 4.055740 13.69320 4.199280 1.741286       5.838063 0.02 
1 1 1 -29 2  4  o 11.37031 3.315501  20.22061       11.17798 6.221244      149.7  22.61109       15.87367 17.86925       15.74324 12.01697 4.020668 11.06863 3.986139 0.9483395      5.661720 0.01 
1 1 1 -29 2  5  o 8.688102 3.629745  5.028293       14.70904 9.664552      -143.9 0.000000       0.000000 5.028293       14.70904 ?        ?        8.688102 3.629745 ?              ?        0.01 
1 1 1 -29 2  6  o 9.140578 3.693287  8.196518       14.58391 15.46364      -10.7  0.000000       0.000000 8.196518       14.58391 ?        ?        9.140578 3.693287 ?              ?        0.01 
1 1 1 -29 2  7  o 9.754189 3.299781  14.16982       10.69047 13.70968      -91.9  24.90275       14.76268 2.335588       15.50158 12.40464 3.854430 8.443510 3.633861 3.961135       5.297318 0.01 
1 1 1 -29 2  8  o 18.75936 2.388578  52.51408       12.23544 19.53160      82.1   54.60118       16.30585 49.82459       18.51003 18.66090 3.245286 17.39815 3.904138 1.262754       5.076828 0.04 
1 1 1 -29 2  9  o 6.379900 2.805115  -1.088561      9.661274 7.424711      -152.3 -8.628285      12.75441 9.061622       14.79856 6.394216 2.969912 9.243443 3.725511 -2.849227      4.764431 0.00 
1 1 1 -29 2  10 o 11.73599 3.162974  22.03367       10.60416 13.06271      171.0  26.62158       13.88815 15.61960       16.42118 12.69747 3.693681 10.51978 4.016506 2.177691       5.456702 0.02 
1 1 1 -29 2  11 o 22.27044 2.076468  73.21657       12.77117 11.28538      61.7   89.64928       17.15820 52.80376       19.12355 24.33447 2.562107 17.66632 3.971303 6.668152       4.726059 0.03 
1 1 1 -29 2  12 f 18.88276 2.295912  53.64128       11.86381 5.676481      -36.1  63.35301       15.91042 41.47912       17.80487 20.13015 2.913569 15.44108 4.070255 4.689065       5.005583 0.01 
1 1 1 -29 2  13 o 8.287055 3.131986  9.174695       9.923015 17.92711      -76.7  12.76373       13.49787 4.953814       14.63787 9.498659 3.637809 8.391035 3.569118 1.107624       5.096299 0.02 
1 1 1 -29 2  14 o 7.689963 3.023426  7.004452       9.512930 17.12481      59.3   11.84969       12.86743 1.163974       14.12728 9.176725 3.542164 7.710826 3.391114 1.465899       4.903731 0.02 
1 1 1 -29 2  15 o 12.36964 3.309555  26.03708       11.66156 5.482562      -116.4 22.55379       16.50999 29.50517       16.47396 11.29206 4.080018 12.65959 4.089023 -1.367527      5.776387 0.01 
1 1 1 -29 2  16 o 9.948771 3.608093  16.57172       12.92703 11.94516      -151.8 -11.16613      22.33902 30.53642       15.85052 7.972440 3.774014 12.78812 3.997090 -4.815678      5.497263 0.02 
1 1 1 -29 2  17 o 13.76334 2.922900  31.60008       10.89199 17.76604      30.3   36.22268       14.34347 25.30379       16.73992 14.15576 3.614549 11.49494 4.113946 2.660820       5.476269 0.04 
1 1 1 -29 2  18 o 14.90141 2.806196  36.93198       11.25452 14.26847      -174.5 35.70713       14.44428 38.82461       17.95509 13.82825 3.675876 13.76768 4.246249 0.6057072E-01  5.616289 0.04 
1 1 1 -29 2  19 o 7.295574 3.019001  6.202142       10.03761 12.95271      98.6   3.629236       13.05742 9.919086       15.69417 7.411369 3.259773 8.607341 3.679409 -1.195972      4.915706 0.02 
1 1 1 -29 2  20 o 6.091340 2.857766  -5.629663      12.30052 10.94659      -25.4  -5.629663      12.30052 0.000000       0.000000 6.091340 2.857766 ?        ?        ?              ?        0.01 
1 1 1 -29 2  21 o 12.77971 3.414142  31.91504       12.42178 2.259628      -88.3  37.88884       17.41222 25.72393       17.72610 12.74798 4.209426 10.52509 4.130434 2.222890       5.897436 0.01 
1 1 1 -29 2  22 o 12.38376 3.547741  31.92503       12.90391 4.409199      1.6    30.03990       18.13253 33.85934       18.36750 10.84302 4.199596 11.43185 4.273707 -0.5888300     5.991759 0.01 
1 1 1 -29 2  23 o 14.57162 3.523038  44.51305       14.18341 6.089872      -179.3 62.54333       20.83181 28.93226       19.36514 15.29849 4.543710 10.12777 4.192378 5.170721       6.182341 0.03 
1 1 1 -29 2  24 o 8.519717 3.785675  17.22567       18.04869 2.314737      -38.7  0.000000       0.000000 17.22567       18.04869 ?        ?        8.519717 3.785675 ?              ?        0.01 
1 1 1 -29 3  2  o 21.84476 2.413026  70.46162       14.48203 8.173346      -141.4 87.54156       20.47346 53.35757       20.48790 23.96110 3.133245 18.05641 4.148509 5.904692       5.198783 0.02 
1 1 1 -29 3  3  o 33.10328 1.982987  158.4480       18.25603 7.452132      -60.6  153.5033       25.17696 163.9304       26.51048 32.01833 2.844011 33.05087 2.900306 -1.032543      4.062040 0.02 
1 1 1 -29 3  4  o 29.31191 2.055886  124.7972       16.72982 7.258646      -82.9  109.7898       22.84316 142.1596       24.57022 26.84178 3.103108 30.73568 2.895357 -3.893904      4.244098 0.02 
1 1 1 -29 3  5  o 17.38210 2.650557  45.58475       12.46548 4.647508      80.7   46.82633       17.37323 44.26731       17.89610 17.03748 3.751459 16.44471 3.945661 0.5927677      5.444417 0.01 
1 1 1 -29 3  6  o 9.656718 3.796362  10.93124       14.99748 12.47894      31.7   0.000000       0.000000 10.93124       14.99748 ?        ?        9.656718 3.796362 ?              ?        0.01 
1 1 1 -29 3  7  o 15.61680 3.971531  40.42877       17.36545 6.698996      135.6  0.000000       0.000000 40.42877       17.36545 ?        ?        15.61680 3.971531 ?              ?        0.01 
1 1 1 -29 3  8  o 9.788662 3.227674  14.55914       10.23857 4.853863      45.0   4.565910       13.35652 28.79858       15.94361 8.261158 3.455644 13.17561 3.989391 -4.914451      5.277946 0.00 
1 1 1 -29 3  9  o 6.950222 3.103990  -2.593010      12.29367 23.60536      -100.9 -2.593010      12.29367 0.000000       0.000000 6.950222 3.103990 ?        ?        ?              ?        0.02 
1 1 1 -29 3  10 f 21.14744 2.156081  66.19601       12.56094 11.54951      22.7   77.12172       16.41510 50.76036       19.51108 22.52629 2.659424 17.26926 4.104587 5.257025       4.890825 0.03 
1 1 1 -29 3  11 o 7.803480 3.058182  6.854075       9.706076 5.801589      75.3   5.738546       12.90078 8.309192       14.73413 8.258821 3.420561 9.011434 3.685728 -0.7526131     5.028402 0.01 
1 1 1 -29 3  12 o 17.97522 2.408613  49.07138       11.79213 11.17136      154.0  39.56119       15.51847 62.06590       18.13988 15.32788 3.671991 19.49178 3.457587 -4.163900      5.043652 0.03 
1 1 1 -29 3  13 o 16.45559 2.830242  42.75479       12.54304 4.649661      172.4  31.03295       18.23520 53.28119       17.28035 13.10734 4.306799 17.82222 3.594584 -4.714878      5.609773 0.01 
1 1 1 -29 3  14 o 7.900236 3.087785  7.724849       9.872780 11.55010      118.6  -2.281546      12.90486 21.84720       15.33091 6.984529 3.144878 11.25857 3.945726 -4.274040      5.045692 0.01 
1 1 1 -29 3  15 o 8.958082 3.123696  12.63348       9.601162 11.10653      -97.5  16.14050       12.87279 8.236623       14.41368 9.936805 3.600974 8.670527 3.605439 1.266277       5.095705 0.02 
1 1 1 -29 3  16 o 11.94378 3.053392  24.04584       10.22706 11.99688      4.4    24.09319       13.69251 23.98608       15.38074 11.55743 3.727433 11.43625 3.955558 0.1211796      5.435089 0.02 
1 1 1 -29 3  17 o 5.907813 2.770225  -7.395050      11.53283 5.523540      22.6   -1.540953      20.99510 -9.924815      13.80156 8.362212 3.858090 6.266342 2.966395 2.095870       4.866658 0.00 
1 1 1 -29 3  18 o 5.814754 2.643118  -2.434057      9.375873 3.504209      103.3  -0.7544696     12.30709 -4.757113      14.47384 6.785230 3.061717 6.822134 3.166989 -0.3690434E-01 4.404989 0.00 
1 1 1 -29 3  19 o 6.191136 2.876342  -4.559266      11.97550 3.693472      82.3   -4.559266      11.97550 0.000000       0.000000 6.191136 2.876342 ?        ?        ?              ?        0.00 
1 1 1 -29 3  20 o 10.33616 3.274945  20.17756       10.60585 12.68734      -100.9 22.74195       13.92085 16.62984       16.37380 10.53736 3.753769 9.385607 3.867123 1.151752       5.389381 0.03 
1 1 1 -29 3  21 o 6.191061 2.776128  0.6195971      9.940962 5.770274      -85.2  8.863349       13.15812 -10.34304      15.17361 7.896832 3.372182 6.213852 2.987311 1.682980       4.505068 0.01 
1 1 1 -29 3  22 o 7.439264 3.220681  7.396829       12.31911 3.662873      -89.8  9.074989       17.98775 5.914402       16.90622 8.115990 3.677999 7.717247 3.523824 0.3987422      5.093625 0.01 
1 1 1 -29 3  23 o 6.859129 3.245502  -1.095415      16.48453 8.023126      96.0   0.000000       0.000000 -1.095415      16.48453 ?        ?        6.859129 3.245502 ?              ?        0.01 
1 1 1 -29 3  24 o 5.560382 2.749857  -17.68210      15.74683 2.567522      -78.0  0.000000       0.000000 -17.68210      15.74683 ?        ?        5.560382 2.749857 ?              ?        0.00 
1 1 1 -29 4  2  o 17.40628 4.038214  49.44265       19.25764 19.11924      137.3  0.000000       0.000000 49.44265       19.25764 ?        ?        17.40628 4.038214 ?              ?        0.03 
1 1 1 -29 4  3  o 15.78920 2.933935  38.24877       12.46630 9.806348      -160.6 42.64405       16.98381 33.11454       18.35607 16.24958 3.807854 14.15436 4.279486 2.095218       5.728329 0.01 
1 1 1 -29 4  4  o 9.140343 3.295775  11.43444       10.76624 7.910154      -85.6  6.409020       14.41143 17.78140       16.19584 8.840013 3.633657 11.06881 4.035006 -2.228799      5.429985 0.01 
1 1 1 -29 4  5  o 8.111869 3.184783  6.965361       10.54249 18.96844      69.6   10.21127       14.28144 3.078469       15.62805 9.429467 3.705350 8.589640 3.671741 0.8398275      5.216445 0.01 
1 1 1 -29 4  6  o 5.414533 2.530485  -7.973847      9.489952 6.406770      -166.3 5.326209       13.21553 -22.13366      13.63598 8.379077 3.465427 5.555360 2.708409 2.823717       4.398257 0.00 
1 1 1 -29 4  7  f 8.628174 3.231317  9.571438       10.50983 6.987215      -121.8 11.59391       15.34401 7.784019       14.42483 9.780005 3.841436 8.996938 3.659238 0.7830677      5.305342 0.01 
1 1 1 -29 4  8  o 11.99852 5.213217  13.09495       32.51487 8.774109      -74.1  13.09495       32.51487 0.000000       0.000000 11.99852 5.213217 ?        ?        ?              ?        0.01 
1 1 1 -29 4  9  o 13.73365 3.902046  31.64412       15.67358 10.37317      73.8   -6.855895      32.33809 43.46523       17.91897 10.35553 4.781471 16.04589 4.008858 -5.690360      6.239664 0.02 
1 1 1 -29 4  10 f 5.948415 2.673332  -2.929381      9.275895 16.49056      126.9  1.617738       11.97949 -9.737662      14.65848 7.418563 3.193632 6.781092 3.161139 0.6374712      4.493561 0.01 
1 1 1 -29 4  11 o 19.50790 2.265116  57.03319       12.11633 16.31169      12.8   52.02742       15.85894 64.05201       18.77893 17.98940 3.276000 19.81027 3.521952 -1.820871      4.810023 0.04 
1 1 1 -29 4  12 o 18.42102 2.532149  52.02282       12.68762 12.22819      -68.4  57.32980       18.12323 46.92182       17.76805 18.54710 3.627436 16.50857 3.912465 2.038527       5.335324 0.03 
1 1 1 -29 4  13 o 14.71313 2.795382  34.33261       11.07097 22.20751      -143.7 29.40664       14.41292 41.42183       17.29041 13.02188 3.755355 15.30010 4.000436 -2.278219      5.486909 0.05 
1 1 1 -29 4  14 o 9.180969 3.120648  13.33730       9.562179 16.30758      3.4    11.18414       13.10891 15.78575       13.97890 9.044361 3.551200 9.993766 3.729899 -0.9494047     5.150065 0.02 
1 1 1 -29 4  15 o 6.855926 2.871298  3.474564       9.238137 2.124563      173.1  -0.8261306     12.78482 8.173601       13.36380 7.072211 3.161445 8.485038 3.494604 -1.412827      4.712429 0.00 
1 1 1 -29 4  16 o 33.43494 1.697439  164.7390       15.80456 18.04407      111.3  173.4333       20.63308 152.3957       24.58465 33.71882 2.202237 30.67467 2.903168 3.044144       3.643931 0.10 
1 1 1 -29 4  17 o 28.07970 2.384552  123.2824       18.53050 21.88779      -49.8  123.2824       18.53050 0.000000       0.000000 28.07970 2.384552 ?        ?        ?              ?        0.12 
1 1 1 -29 4  18 o 7.882243 3.290500  7.356799       12.07406 11.85514      168.2  1.497602       22.90420 9.611621       14.20863 8.654041 4.005768 8.509914 3.562247 0.1441269      5.360577 0.02 
1 1 1 -29 4  19 o 10.09814 3.261192  18.75333       10.47905 11.00659      6.5    20.92711       13.75959 15.75137       16.16966 10.33537 3.725978 9.407031 3.855870 0.9283342      5.361963 0.02 
1 1 1 -29 4  20 o 4.925258 2.368777  -9.919394      9.562918 10.44637      -107.1 -9.207963      12.39497 -10.96561      15.03108 5.765099 2.752313 6.212782 2.983280 -0.4476833     4.058963 0.01 
1 1 1 -29 4  21 o 13.75452 4.384047  45.75689       18.98211 6.591762      108.3  0.000000       0.000000 45.75689       18.98211 ?        ?        13.75452 4.384047 ?              ?        0.02 
1 1 1 -29 4  22 o 9.862654 3.781954  22.28108       14.60106 2.009408      20.2   -0.1179634     22.41668 38.78642       19.24282 7.697491 3.682067 11.95210 4.391590 -4.254613      5.730940 0.00 
1 1 1 -29 4  23 o 5.974435 2.845738  -5.395048      13.09441 6.542540      109.0  32.50343       22.67833 -24.34893      16.03797 10.12873 4.377412 5.353006 2.668640 4.775727       5.126731 0.01 
1 1 1 -29 4  24 o 5.048707 2.527467  -25.51386      15.06817 5.790230      -104.2 0.000000       0.000000 -25.51386      15.06817 ?        ?        5.048707 2.527467 ?              ?        0.01 
1 1 1 -29 5  2  o 8.330448 3.616885  0.9191483      15.62770 11.28942      148.0  0.000000       0.000000 0.9191483      15.62770 ?        ?        8.330448 3.616885 ?              ?        0.01 
1 1 1 -29 5  3  o 10.52427 3.266659  17.08332       10.60674 1.074972      176.5  20.66317       13.94460 12.16874       16.33867 11.50187 3.765463 10.10062 3.965005 1.401251       5.468087 0.00 
1 1 1 -29 5  4  o 13.51217 3.089596  28.56358       11.40920 11.38826      -94.7  29.75344       15.03095 26.94615       17.52470 13.52602 3.813797 12.87809 4.221550 0.6479254      5.689160 0.01 
1 1 1 -29 5  5  o 10.54814 3.346859  17.22338       11.07333 2.336530      75.4   1.221075       14.70613 38.17530       16.82748 8.120829 3.517320 15.22088 3.930010 -7.100048      5.274137 0.00 
1 1 1 -29 5  6  o 6.617982 2.890348  -0.5633574     10.10495 14.75994      -32.6  6.659194       13.85877 -8.761796      14.76539 8.716224 3.570879 6.970284 3.222828 1.745940       4.810176 0.01 
1 1 1 -29 5  7  o 14.46288 3.050909  32.85497       11.93963 7.010397      157.9  58.38014       16.89210 7.371519       16.87829 19.27425 3.252498 9.355630 3.896835 9.918624       5.075831 0.01 
1 1 1 -29 5  8  o 16.16820 2.625762  39.90343       11.45462 14.56727      -47.3  36.76683       15.36459 43.82808       17.18667 14.92857 3.702042 16.23836 3.847592 -1.309786      5.339389 0.03 
1 1 1 -29 5  9  o 13.94389 3.770661  32.49881       15.03983 28.74499      -168.0 33.78295       31.55987 32.12149       17.10728 13.87653 5.491052 13.69831 4.129130 0.1782188      6.870325 0.05 
1 1 1 -29 5  10 o 21.72037 2.928829  73.34981       17.32094 10.48588      16.3   41.32634       32.86079 85.67004       20.38231 14.62556 5.656510 23.25859 3.223116 -8.633030      6.510345 0.03 
1 1 1 -29 5  11 o 14.15490 3.066358  32.16727       11.77534 18.14873      -23.9  32.08330       16.46598 32.25517       16.84620 13.57851 4.041293 13.58425 4.098105 -0.5738258E-02 5.755564 0.03 
1 1 1 -29 5  12 o 11.28060 3.096865  20.75532       10.05592 7.631809      104.5  22.80269       13.34965 18.06977       15.28931 11.61784 3.673378 10.64840 3.914213 0.9694414      5.367939 0.01 
1 1 1 -29 5  13 o 9.665536 3.132387  15.02104       9.662491 14.24131      56.6   24.33335       13.29081 4.581418       14.07230 11.89808 3.650377 8.171624 3.488382 3.726455       5.049165 0.02 
1 1 1 -29 5  14 o 7.049040 2.881415  4.621696       8.998608 14.38441      -70.2  10.42412       12.10420 -2.547566      13.45454 8.753531 3.419645 7.059599 3.191906 1.693932       4.677845 0.01 
1 1 1 -29 5  15 o 6.517642 2.815932  1.433080       9.379109 16.56420      132.8  22.65054       13.45231 -18.63696      13.08351 11.30486 3.698246 5.461571 2.660524 5.843292       4.555811 0.02 
1 1 1 -29 5  16 o 14.31799 3.585833  36.63625       14.31166 8.432689      -113.6 36.63625       14.31166 0.000000       0.000000 14.31799 3.585833 ?        ?        ?              ?        0.02 
1 1 1 -29 5  17 o 16.60213 2.470010  43.93821       11.10864 6.991256      -33.6  56.34514       14.91330 28.47393       16.64970 18.30948 3.020561 11.97843 4.116663 6.331059       5.105948 0.02 
1 1 1 -29 5  18 o 8.605636 3.177225  12.25569       10.09237 7.723402      -23.5  16.22321       13.33402 6.934194       15.44252 9.544024 3.625194 8.248033 3.588103 1.295992       5.100638 0.01 
1 1 1 -29 5  19 o 7.692776 3.335726  5.951888       13.25748 9.409376      144.5  -21.82810      23.80746 18.43835       15.96124 7.139422 3.501342 9.777137 3.893327 -2.637714      5.236162 0.01 
1 1 1 -29 5  20 o 12.59225 4.266895  36.78121       17.87557 12.09443      131.7  0.000000       0.000000 36.78121       17.87557 ?        ?        12.59225 4.266895 ?              ?        0.04 
1 1 1 -29 5  21 o 6.662123 3.039085  0.4786899      12.53553 1.400258      -88.4  1.029721       21.54058 0.1965102      15.41460 7.882351 3.723755 7.097985 3.285748 0.7843666      4.966135 0.00 
1 1 1 -29 5  22 o 6.872887 3.134396  2.439515       13.32277 9.510725      -135.5 23.75692       22.67727 -8.796170      16.46354 9.518891 4.235714 6.383230 3.079557 3.135661       5.236883 0.01 
1 1 1 -29 5  23 o 7.744326 3.400633  10.16941       14.15701 2.023062      94.5   24.92185       22.16147 -0.1192047E-02 18.40094 9.346389 4.171275 7.119807 3.386236 2.226582       5.372721 0.00 
1 1 1 -29 6  2  o 15.57739 4.377314  40.92530       19.83598 23.03494      28.4   0.000000       0.000000 40.92530       19.83598 ?        ?        15.57739 4.377314 ?              ?        0.03 
1 1 1 -29 6  3  o 12.34316 3.139996  23.97362       10.85256 9.963707      163.4  24.08157       14.43583 23.83331       16.45789 12.24770 3.812456 12.22355 4.094054 0.2415180E-01  5.594291 0.01 
1 1 1 -29 6  4  o 10.41002 3.245470  16.76924       10.45694 8.509584      -145.2 5.566834       13.43382 33.99302       16.65744 8.472205 3.497973 14.33159 4.005578 -5.859384      5.317939 0.01 
1 1 1 -29 6  5  o 12.49309 3.869766  25.38018       14.89356 22.81016      21.8   25.38018       14.89356 0.000000       0.000000 12.49309 3.869766 ?        ?        ?              ?        0.03 
1 1 1 -29 6  6  f 8.462429 3.203679  8.939369       10.39274 14.48116      -161.3 12.71682       14.14137 4.503120       15.32498 9.801717 3.730907 8.668500 3.668031 1.133217       5.232028 0.01 
1 1 1 -29 6  7  o 18.05337 2.543600  49.27066       12.47456 2.058262      -94.7  50.98952       17.15514 47.34196       18.17213 17.75201 3.582538 16.85938 3.930675 0.8926296      5.318344 0.00 
1 1 1 -29 6  8  o 11.52440 3.180201  21.26321       10.57346 0.9418939     -28.1  22.32146       14.13408 19.91838       15.93334 11.70094 3.788193 11.25784 4.015351 0.4430990      5.520277 0.00 
1 1 1 -29 6  9  o 9.340099 3.275558  12.96519       10.56651 21.12211      -22.5  13.32030       14.60803 12.57551       15.30278 9.860833 3.782452 9.815398 3.841933 0.4543495E-01  5.391419 0.02 
1 1 1 -29 6  10 o 13.08509 3.849195  29.15278       15.00913 10.26864      29.7   17.06335       30.37746 33.05725       17.26354 11.84283 5.091761 13.75858 4.148088 -1.915750      6.567546 0.02 
1 1 1 -29 6  11 o 22.44393 2.747230  77.99794       16.86806 10.51470      -69.5  32.50343       31.83682 95.75336       19.88912 13.34383 5.432885 24.72616 2.936311 -11.38233      6.175611 0.03 
1 1 1 -29 6  12 o 10.49665 3.173796  18.00114       10.09590 11.28447      -172.5 20.97737       13.23485 13.85884       15.61375 11.16868 3.669058 9.887083 3.877579 1.281597       5.338315 0.02 
1 1 1 -29 6  13 o 9.014839 3.118562  12.63373       9.560440 20.59429      137.2  29.92520       13.22500 -6.294437      13.83675 13.21414 3.519450 6.772495 3.127285 6.441649       4.708125 0.03 
1 1 1 -29 6  14 o 7.760637 3.019801  7.666394       9.409246 10.67979      -138.1 -2.435484      12.74569 19.76560       13.94893 6.881107 3.109375 10.73097 3.763470 -3.849861      4.881794 0.01 
1 1 1 -29 6  15 o 23.50166 2.641886  87.31689       17.04688 7.110833      -19.6  87.31689       17.04688 0.000000       0.000000 23.50166 2.641886 ?        ?        ?              ?        0.03 
1 1 1 -29 6  16 f 26.36599 1.880025  104.1784       13.75814 11.14649      -5.1   96.98929       18.00081 114.2776       21.33531 24.63081 2.657821 26.38605 2.944211 -1.755236      3.966408 0.06 
1 1 1 -29 6  17 o 9.647536 3.230945  16.22971       10.25009 7.605748      -146.9 25.13097       13.70119 4.915619       15.44694 11.51273 3.729930 8.081956 3.550430 3.430771       5.149556 0.01 
1 1 1 -29 6  18 o 13.30849 3.003328  30.84893       10.90108 10.00004      113.3  26.83701       14.42597 36.18919       16.64370 11.60623 3.831456 13.21540 4.090369 -1.609170      5.604568 0.03 
1 1 1 -29 6  19 o 7.774285 3.507042  3.605551       16.13468 3.068599      -78.6  0.000000       0.000000 3.605551       16.13468 ?        ?        7.774285 3.507042 ?              ?        0.00 
1 1 1 -29 6  20 o 5.986073 2.828072  -6.484570      12.42750 8.803242      130.0  1.446613       21.64094 -10.38697      15.18004 8.066928 3.786503 6.248105 2.999663 1.818823       4.830692 0.01 
1 1 1 -29 6  21 o 5.599045 2.708351  -11.52358      12.94185 7.461943      -36.8  8.668219       21.61829 -22.80206      16.15693 8.398957 3.889094 5.586541 2.766852 2.812416       4.772894 0.01 
1 1 1 -29 6  22 o 9.250357 3.714683  19.46691       14.65499 6.232254      -88.4  23.08851       24.20420 17.37081       18.41389 9.334482 4.244480 8.855232 3.883701 0.4792500      5.753151 0.01 
1 1 1 -29 6  23 o 10.19805 3.892494  26.85037       15.41982 2.057109      109.7  17.36699       24.87234 32.77080       19.65223 8.621662 4.050825 10.42347 4.259169 -1.801811      5.877900 0.01 
1 1 1 -29 7  3  o 29.48664 3.028866  132.7637       24.59824 20.67867      101.9  0.000000       0.000000 132.7637       24.59824 ?        ?        29.48664 3.028866 ?              ?        0.06 
1 1 1 -29 7  4  o 10.42705 3.745472  15.97099       13.88935 12.69902      -158.5 15.97099       13.88935 0.000000       0.000000 10.42705 3.745472 ?        ?        ?              ?        0.01 
1 1 1 -29 7  5  o 11.37582 3.283420  20.56708       11.01366 5.679821      -127.4 10.49582       14.11100 36.26558       17.61754 9.393454 3.685581 14.66706 4.126614 -5.273606      5.532852 0.01 
1 1 1 -29 7  6  o 6.573567 2.847486  0.1729684      9.640428 5.725148      -134.1 7.925338       12.79765 -9.997384      14.65821 8.690061 3.477589 6.797149 3.166111 1.892912       4.702965 0.00 
1 1 1 -29 7  7  o 10.22454 3.271853  16.34764       10.56446 15.35656      -52.3  13.01856       14.18715 20.49130       15.82796 9.807385 3.736016 11.37760 4.007445 -1.570213      5.478817 0.02 
1 1 1 -29 7  8  o 18.55906 2.509336  52.20314       12.67840 11.49054      133.9  46.46349       17.29131 58.87667       18.64503 16.69386 3.793749 18.96142 3.651976 -2.267561      5.265877 0.02 
1 1 1 -29 7  9  o 7.418709 2.984782  5.279261       9.480726 24.52157      125.5  1.911151       12.43062 9.963009       14.65874 7.551255 3.252008 9.257452 3.715978 -1.706197      4.938020 0.02 
1 1 1 -29 7  10 o 23.20916 2.026622  79.62073       13.00975 10.31036      -63.8  88.62211       17.44094 68.32978       19.53352 24.05351 2.638515 20.38863 3.558490 3.664877       4.429967 0.03 
1 1 1 -29 7  11 o 21.16929 2.129865  66.93884       12.42604 15.74840      149.0  72.99174       16.94032 59.88882       18.28247 21.56282 2.884200 18.95882 3.582789 2.603996       4.599455 0.04 
1 1 1 -29 7  12 o 14.32248 3.472775  34.68153       13.75113 7.267359      -73.1  48.94612       29.85982 30.84198       15.49166 15.10561 5.482910 13.20495 3.917378 1.900659       6.738557 0.01 
1 1 1 -29 7  13 o 11.15500 3.117571  20.69590       10.09075 7.967052      -52.8  28.01138       13.79738 12.28332       14.79584 12.64066 3.682865 9.421237 3.749518 3.219423       5.255699 0.01 
1 1 1 -29 7  14 o 7.084096 2.943496  4.253872       9.596423 10.15809      148.4  12.32137       13.51126 -3.958849      13.63233 9.210267 3.608578 6.902405 3.156509 2.307862       4.794307 0.01 
1 1 1 -29 7  15 o 7.628911 3.044726  7.095739       9.783331 15.23057      -22.3  5.111793       13.35956 9.390093       14.36671 7.927828 3.391973 8.726286 3.611509 -0.7984581     4.954642 0.02 
1 1 1 -29 7  16 o 7.419111 2.995018  6.566275       9.581006 4.206984      -150.8 5.172717       13.09494 8.171692       14.05514 7.802165 3.348601 8.392409 3.529899 -0.5902443     4.865523 0.01 
1 1 1 -29 7  17 o 9.971996 3.877689  18.14425       15.50661 6.497637      130.0  0.000000       0.000000 18.14425       15.50661 ?        ?        9.971996 3.877689 ?              ?        0.01 
1 1 1 -29 7  18 o 9.361639 3.572458  15.82170       12.98662 8.624026      -127.5 23.98608       23.90123 12.40172       15.46929 10.59508 4.535162 8.900436 3.720694 1.694643       5.866111 0.02 
1 1 1 -29 7  19 o 6.646775 3.042796  -1.162642      12.71181 8.605452      24.8   -39.66488      23.29451 15.16509       15.16958 6.266885 3.138073 9.144463 3.739927 -2.877577      4.882065 0.01 
1 1 1 -29 7  20 o 8.840895 3.584982  14.55012       13.79687 8.827408      28.0   13.87030       24.36500 14.87099       16.73914 9.138989 4.194453 8.966323 3.815363 0.1726665      5.670135 0.02 
1 1 1 -29 7  21 o 7.869155 3.362912  9.784539       13.10370 4.945133      175.9  29.40969       22.78282 0.8314921E-01  16.01835 10.26783 4.412013 7.077939 3.301182 3.189892       5.510323 0.01 
1 1 1 -29 7  22 o 9.888652 4.394304  30.11628       24.32356 4.498016      168.6  30.11628       24.32356 0.000000       0.000000 9.888652 4.394304 ?        ?        ?              ?        0.01 
1 1 1 -29 7  23 o 6.095555 2.895358  -3.939465      13.36653 10.07374      26.5   -19.82290      22.77534 4.405724       16.50862 6.471059 3.218536 7.233088 3.366088 -0.7620296     4.657201 0.01 
1 1 1 -29 8  3  o 10.58899 4.002133  15.64825       16.20306 8.708365      23.0   0.000000       0.000000 15.64825       16.20306 ?        ?        10.58899 4.002133 ?              ?        0.01 
1 1 1 -29 8  4  o 20.52949 3.610879  67.71867       19.95524 18.49765      126.9  0.000000       0.000000 67.71867       19.95524 ?        ?        20.52949 3.610879 ?              ?        0.04 
1 1 1 -29 8  5  o 27.49707 2.026321  110.5897       15.45767 20.96446      -75.1  99.80196       20.66143 124.3037       23.29579 25.48507 2.956575 28.45223 2.974452 -2.967161      4.193889 0.06 
1 1 1 -29 8  6  o 14.55439 2.912675  33.14015       11.43023 5.902296      93.6   15.76474       14.70130 59.69785       18.17538 10.37824 3.834146 19.25306 3.508091 -8.874819      5.196863 0.01 
1 1 1 -29 8  7  o 8.768328 3.185091  10.74486       10.07908 9.873644      45.1   17.45484       13.36153 1.885657       15.35299 10.58873 3.685439 8.246470 3.582651 2.342261       5.139830 0.01 
1 1 1 -29 8  8  o 19.44048 2.252582  56.50495       12.00867 15.00776      -168.6 40.51503       15.24239 82.67178       19.49869 15.67039 3.562428 22.92216 3.126035 -7.251769      4.739514 0.03 
1 1 1 -29 8  9  o 17.42073 2.526804  46.41930       11.93987 5.236649      -131.4 40.09377       15.63580 55.26730       18.49244 15.45365 3.675321 18.14954 3.770194 -2.695896      5.265202 0.01 
1 1 1 -29 8  10 o 17.00204 2.526408  44.43515       11.63669 5.424064      -102.4 29.01167       15.33847 65.35062       17.86178 12.93790 3.911999 20.09327 3.295902 -7.155365      5.115340 0.01 
1 1 1 -29 8  11 o 14.55463 2.785435  33.56988       10.91427 17.45963      -99.8  25.05430       14.88070 43.48433       16.05648 12.01936 3.886605 15.96401 3.675956 -3.944644      5.349612 0.03 
1 1 1 -29 8  12 o 18.93936 3.234999  58.83213       16.50368 2.382413      110.3  58.83213       16.50368 0.000000       0.000000 18.93936 3.234999 ?        ?        ?              ?        0.01 
1 1 1 -29 8  13 f 13.75500 3.557393  32.91610       13.77244 13.18721      47.4   51.75341       29.55501 27.69094       15.56580 15.13238 5.460049 12.34809 3.973498 2.784296       6.752838 0.03 
1 1 1 -29 8  14 o 11.16737 3.748399  22.29088       13.79544 7.320532      71.3   12.32342       26.97995 25.81941       16.05261 10.38972 4.621850 11.79169 4.042521 -1.401966      6.140315 0.01 
1 1 1 -29 8  15 o 9.963092 3.629494  17.14921       13.10096 10.81205      -71.0  16.43314       26.60352 17.37845       15.05270 10.53832 4.643357 10.05642 3.844054 0.4818964      6.028060 0.02 
1 1 1 -29 8  16 o 10.99185 4.029803  23.39407       16.18861 7.138152      155.4  0.000000       0.000000 23.39407       16.18861 ?        ?        10.99185 4.029803 ?              ?        0.01 
1 1 1 -29 8  17 o 9.759119 3.587327  17.40504       12.84225 3.856361      -101.3 20.98782       24.11227 15.98627       15.17341 10.42581 4.509752 9.529725 3.795625 0.8960867      5.894458 0.01 
1 1 1 -29 8  18 o 6.736120 3.040189  0.1461690      12.14195 7.685908      48.4   -16.79790      22.69396 6.941832       14.37201 7.239851 3.521636 7.981032 3.466827 -0.7411819     4.941742 0.01 
1 1 1 -29 8  19 f 6.795113 3.061439  1.115762       12.25022 5.978669      -41.2  -0.5799820     23.26225 1.766491       14.41025 8.141368 3.853159 7.243722 3.286393 0.8976455      5.064308 0.01 
1 1 1 -29 8  20 o 7.858013 3.379490  8.812454       13.38926 2.649113      46.7   19.26908       24.49333 4.356071       15.98981 9.465806 4.290571 7.590833 3.450933 1.874973       5.506173 0.00 
1 1 1 -29 8  21 o 10.06361 4.421158  29.42879       23.95483 2.744942      -142.0 29.42879       23.95483 0.000000       0.000000 10.06361 4.421158 ?        ?        ?              ?        0.01 
1 1 1 -29 8  22 o 12.15286 3.872939  35.19096       14.81457 3.781707      99.6   37.46870       25.23434 33.99302       18.30024 10.41735 4.558195 11.00721 4.230652 -0.5898647     6.218968 0.01 
1 1 1 -29 9  3  o 9.915161 3.936942  11.78297       16.27554 19.41072      12.6   0.000000       0.000000 11.78297       16.27554 ?        ?        9.915161 3.936942 ?              ?        0.02 
1 1 1 -29 9  4  o 14.45343 4.162557  35.65447       17.71929 5.836918      80.6   0.000000       0.000000 35.65447       17.71929 ?        ?        14.45343 4.162557 ?              ?        0.01 
1 1 1 -29 9  5  o 12.07609 4.050119  24.08157       16.10599 8.326878      144.8  0.000000       0.000000 24.08157       16.10599 ?        ?        12.07609 4.050119 ?              ?        0.01 
1 1 1 -29 9  6  o 15.02927 4.043442  38.69093       17.34800 4.689410      91.8   0.000000       0.000000 38.69093       17.34800 ?        ?        15.02927 4.043442 ?              ?        0.01 
1 1 1 -29 9  7  o 8.481048 3.162074  9.659856       10.04160 17.17363      -145.8 10.07759       13.23005 9.092177       15.42273 9.060958 3.564590 9.238965 3.773892 -0.1780071     5.191201 0.02 
1 1 1 -29 9  8  o 11.51494 3.098163  21.43848       10.18445 5.081299      -52.3  17.53630       13.07363 27.46177       16.24275 10.50482 3.646141 12.62678 4.058587 -2.121959      5.455866 0.01 
1 1 1 -29 9  9  o 12.10838 3.103954  23.85484       10.54862 26.16751      49.3   17.26352       13.76058 33.24823       16.42713 10.43496 3.730462 13.77283 4.020194 -3.337863      5.484369 0.04 
1 1 1 -29 9  10 o 10.45485 3.159919  17.82666       10.00919 14.81941      -108.9 21.04004       13.48295 13.88175       14.93903 11.18441 3.704583 9.826904 3.810282 1.357505       5.314338 0.02 
1 1 1 -29 9  11 o 12.30210 3.754549  26.41027       14.08392 9.796672      35.8   26.41027       14.08392 0.000000       0.000000 12.30210 3.754549 ?        ?        ?              ?        0.02 
1 1 1 -29 9  12 o 6.666196 2.865781  1.725280       9.620790 8.599832      2.2    -6.877336      13.62869 10.27047       13.58313 6.627829 3.075532 8.909703 3.576821 -2.281874      4.717260 0.01 
1 1 1 -29 9  13 o 15.34223 3.655346  41.56100       15.44448 15.41364      -171.0 21.90449       31.07306 48.01036       17.79873 11.53359 5.052074 16.22482 3.961422 -4.691221      6.419993 0.04 
1 1 1 -29 9  14 o 13.48828 3.666221  32.97924       14.17499 10.55596      43.7   39.32113       28.82578 30.95656       16.27927 13.07423 5.223523 12.72058 4.060549 0.3536520      6.616135 0.03 
1 1 1 -29 9  15 o 7.946389 3.474220  4.413363       14.63376 12.00024      -141.0 0.000000       0.000000 4.413363       14.63376 ?        ?        7.946389 3.474220 ?              ?        0.02 
1 1 1 -29 9  16 o 14.61001 3.489810  38.93898       14.04896 8.451519      85.4   71.02248       26.56980 26.48782       16.55207 17.36403 5.124932 11.45215 4.091693 5.911881       6.557963 0.02 
1 1 1 -29 9  17 o 6.016991 2.841953  -7.743866      12.53494 13.68037      -39.0  -25.59025      24.81294 -1.628800      14.52458 7.176361 3.530443 7.052405 3.237421 0.1239552      4.790086 0.01 
1 1 1 -29 9  18 o 9.614658 3.630281  17.70162       13.32439 9.660767      145.3  17.47585       24.14300 17.80050       15.97813 9.754189 4.353488 9.614666 3.872546 0.1395226      5.826618 0.02 
1 1 1 -29 9  19 o 7.831183 3.333556  8.439545       12.78655 5.616829      16.4   14.27134       23.61752 6.021348       15.20824 9.189921 4.184186 7.777112 3.464193 1.412810       5.432130 0.01 
1 1 1 -29 9  20 o 10.90798 4.732155  37.62148       26.70675 3.379054      -100.8 37.62148       26.70675 0.000000       0.000000 10.90798 4.732155 ?        ?        ?              ?        0.01 
1 1 1 -29 9  21 o 9.209632 3.700103  18.95407       14.54755 8.266577      76.8   50.55029       25.73783 4.121176       17.63468 12.05856 4.894004 7.522563 3.493374 4.536001       6.012897 0.02 
1 1 1 -29 9  22 o 9.540434 3.729027  21.99357       14.39969 3.318706      143.3  17.92654       24.79839 24.06247       17.68703 8.719354 4.080063 9.535128 3.981690 -0.8157740     5.700945 0.01 
1 1 1 -29 10 3  o 10.70358 4.173670  15.61005       18.00343 9.764633      -49.8  0.000000       0.000000 15.61005       18.00343 ?        ?        10.70358 4.173670 ?              ?        0.01 
1 1 1 -29 10 4  o 6.030673 2.892548  -16.62411      14.04066 11.14947      21.4   0.000000       0.000000 -16.62411      14.04066 ?        ?        6.030673 2.892548 ?              ?        0.01 
1 1 1 -29 10 5  o 17.46437 4.069485  52.05897       19.48703 6.538611      83.3   0.000000       0.000000 52.05897       19.48703 ?        ?        17.46437 4.069485 ?              ?        0.01 
1 1 1 -29 10 6  o 10.47716 3.922897  16.44460       15.48816 9.443104      175.0  0.000000       0.000000 16.44460       15.48816 ?        ?        10.47716 3.922897 ?              ?        0.01 
1 1 1 -29 10 7  o 8.037229 3.464632  2.830205       14.13551 15.37083      -89.6  0.000000       0.000000 2.830205       14.13551 ?        ?        8.037229 3.464632 ?              ?        0.01 
1 1 1 -29 10 8  o 8.143804 3.423335  5.080392       13.20720 13.11634      69.6   -35.53989      31.36648 13.83401       14.56090 8.394300 4.095834 9.826925 3.774585 -1.432626      5.569860 0.01 
1 1 1 -29 10 9  o 8.043403 3.494471  2.654386       14.60688 10.72550      30.1   4.025690       31.80544 2.287844       16.44357 10.62825 4.845456 8.356694 3.667399 2.271561       6.076862 0.01 
1 1 1 -29 10 10 o 21.53845 2.955000  73.93257       17.31381 21.26266      -135.8 96.00163       36.01371 67.29853       19.74537 20.78048 5.918351 19.88326 3.690234 0.8972244      6.974576 0.07 
1 1 1 -29 10 11 o 7.174587 3.177112  0.3204384E-01  12.60501 9.025586      96.1   22.28643       30.56646 -4.527946      13.83628 11.77080 5.084522 6.928711 3.172861 4.842088       5.993280 0.01 
1 1 1 -29 10 12 o 8.695709 3.599727  8.738812       14.27789 13.70099      153.1  -15.24339      29.96991 15.78002       16.23919 8.875680 4.248823 10.02833 3.947978 -1.152652      5.799916 0.02 
1 1 1 -29 10 13 o 10.96797 3.752156  21.59987       13.82763 11.90944      -35.6  39.32113       30.10326 16.86092       15.56709 13.08785 5.299700 10.06458 3.893061 3.023269       6.575922 0.02 
1 1 1 -29 10 14 o 10.95051 3.816061  22.16335       14.32780 4.347953      46.8   20.49130       31.17547 22.61109       16.13249 11.02942 4.933143 10.97624 4.023019 0.5317879E-01  6.365578 0.01 
1 1 1 -29 10 15 o 13.32629 3.676116  33.24990       14.13103 12.29406      -151.9 32.59892       26.96011 33.49649       16.59295 11.92296 4.942082 12.92487 4.096455 -1.001916      6.419121 0.03 
1 1 1 -29 10 16 o 7.227628 3.206464  2.196205       12.89706 8.951310      33.2   -8.666309      26.09231 5.708153       14.83616 8.267452 3.959478 7.997754 3.497386 0.2696981      5.282913 0.01 
1 1 1 -29 10 17 o 6.905735 3.086943  1.341739       12.18849 7.701833      -111.5 -8.540268      23.85363 4.833501       14.17928 7.876360 3.775799 7.693249 3.389841 0.1831112      5.074217 0.01 
1 1 1 -29 10 18 o 12.99186 3.780734  34.67070       14.54807 2.397531      18.6   24.34893       25.37925 39.72218       17.75461 10.26220 4.527919 13.24051 4.242033 -2.978308      6.204587 0.01 
1 1 1 -29 10 19 o 14.20825 3.822122  42.59565       15.50194 2.655802      1.8    65.99992       27.45667 31.64406       18.78187 14.47771 5.257266 11.24038 4.294567 3.237329       6.788383 0.01 
1 1 1 -29 10 20 o 11.72725 3.808696  30.99817       14.28097 1.934806      -161.2 33.51559       26.81767 30.00170       16.87227 10.37167 4.611223 10.97791 4.097655 -0.6062393     6.168805 0.01 
1 1 1 -29 10 21 o 8.772501 3.644521  16.66862       14.70875 5.073664      133.8  26.41143       26.01081 12.08853       17.83401 9.507494 4.352460 8.237402 3.704028 1.270092       5.715219 0.01 
1 1 1 -29 11 4  o 18.38808 4.116278  57.80723       20.61912 8.067512      153.9  0.000000       0.000000 57.80723       20.61912 ?        ?        18.38808 4.116278 ?              ?        0.01 
1 1 1 -29 11 5  o 11.62416 4.066720  22.28643       16.28108 5.797719      65.6   0.000000       0.000000 22.28643       16.28108 ?        ?        11.62416 4.066720 ?              ?        0.01 
1 1 1 -29 11 6  o 11.05367 4.060728  19.51734       16.45132 8.371274      -86.7  0.000000       0.000000 19.51734       16.45132 ?        ?        11.05367 4.060728 ?              ?        0.01 
1 1 1 -29 11 7  o 16.16378 3.936901  45.27946       17.61169 17.17822      109.9  0.000000       0.000000 45.27946       17.61169 ?        ?        16.16378 3.936901 ?              ?        0.03 
1 1 1 -29 11 8  o 11.89619 5.121925  20.37671       30.82129 6.930182      10.3   20.37671       30.82129 0.000000       0.000000 11.89619 5.121925 ?        ?        ?              ?        0.01 
1 1 1 -29 11 9  o 4.960630 2.432549  -19.66521      11.48169 10.12296      -86.4  -24.57810      29.80120 -18.80883      12.44221 8.548350 4.128836 5.313181 2.589631 3.235169       4.873754 0.00 
1 1 1 -29 11 10 o 13.52530 3.784520  32.47018       14.86060 12.45035      154.2  56.31764       32.33966 26.08678       16.73172 15.56077 5.697180 12.00097 4.126703 3.559801       7.034738 0.02 
1 1 1 -29 11 11 o 14.28837 3.810413  36.71407       15.48975 8.259683      -46.6  28.03469       31.45321 39.49301       17.79757 12.17722 5.207225 14.49628 4.170767 -2.319068      6.671618 0.02 
1 1 1 -29 11 12 o 6.888032 3.156153  -3.895829      13.71882 7.698931      -155.9 0.000000       0.000000 -3.895829      13.71882 ?        ?        6.888032 3.156153 ?              ?        0.01 
1 1 1 -29 11 13 o 11.83785 3.730034  25.83699       13.77561 15.55796      43.9   14.94547       28.06157 29.29510       15.81201 10.49736 4.688775 12.37069 4.006886 -1.873333      6.167636 0.03 
1 1 1 -29 11 14 o 8.099105 3.421205  7.124481       13.29421 7.120381      -79.4  4.201384       26.88578 8.070477       15.29486 9.394648 4.345567 8.510118 3.634927 0.8845291      5.665390 0.01 
1 1 1 -29 11 15 o 10.32286 3.755831  20.00212       14.02267 5.682571      140.9  15.24720       27.72163 21.63713       16.25575 10.12730 4.580039 10.56956 4.005492 -0.4422550     6.084466 0.01 
1 1 1 -29 11 16 o 11.27820 3.818853  25.43173       14.31849 11.46715      -50.2  14.00398       27.64868 29.61976       16.73781 9.813319 4.490560 11.82594 4.124315 -2.012619      6.097139 0.03 
1 1 1 -29 11 17 o 11.91704 4.912174  39.26384       26.43377 12.36458      -167.4 39.26384       26.43377 0.000000       0.000000 11.91704 4.912174 ?        ?        ?              ?        0.03 
1 1 1 -29 11 18 o 6.977873 3.144242  2.072529       12.92729 9.070754      44.1   -6.183673      24.22261 5.360584       15.28623 7.791833 3.753168 7.698616 3.448052 0.9321737E-01  5.096600 0.01 
1 1 1 -29 11 19 o 7.452290 3.296951  6.043179       13.54246 5.235654      -65.9  -9.428288      25.49139 12.12672       15.98476 7.583723 3.698582 8.428495 3.658723 -0.8447723     5.202477 0.01 
1 1 1 -29 11 20 o 6.151187 2.896015  -3.863587      12.82778 4.607904      75.5   -1.159964      25.99150 -4.734196      14.74925 7.877079 3.816933 6.418314 3.046575 1.458766       4.883708 0.01 
1 1 1 -29 12 4  o 8.659429 3.765088  3.114753       16.98482 7.612682      -101.6 0.000000       0.000000 3.114753       16.98482 ?        ?        8.659429 3.765088 ?              ?        0.01 
1 1 1 -29 12 5  o 16.46664 4.141321  47.57113       19.03149 20.45151      -87.9  0.000000       0.000000 47.57113       19.03149 ?        ?        16.46664 4.141321 ?              ?        0.04 
1 1 1 -29 12 6  o 8.455672 3.603057  4.906071       14.96426 22.10744      49.2   0.000000       0.000000 4.906071       14.96426 ?        ?        8.455672 3.603057 ?              ?        0.02 
1 1 1 -29 12 8  o 15.07559 3.942044  40.31419       16.78847 5.219659      -115.6 0.000000       0.000000 40.31419       16.78847 ?        ?        15.07559 3.942044 ?              ?        0.01 
1 1 1 -29 12 9  o 5.435205 2.635291  -16.88799      12.43827 18.97565      -39.7  -40.08502      26.84618 -10.54738      14.03562 7.325336 3.616752 6.397082 3.017156 0.9282537      4.710002 0.01 
1 1 1 -29 12 10 o 10.42335 3.764007  18.38105       14.04906 20.29431      131.9  34.14579       29.28875 13.66978       16.01129 12.83945 5.217099 9.697510 3.886714 3.141945       6.505741 0.03 
1 1 1 -29 12 11 o 24.64103 3.369114  102.5520       22.58773 4.004500      -100.3 0.000000       0.000000 102.5520       22.58773 ?        ?        24.64103 3.369114 ?              ?        0.02 
1 1 1 -29 12 12 o 9.142884 3.579277  12.75095       13.28372 11.29718      52.2   -24.32983      27.72926 23.79511       15.13318 7.961938 3.877355 11.32238 3.923221 -3.360447      5.515935 0.02 
1 1 1 -29 12 13 o 11.36842 3.770365  24.17105       13.96482 7.107744      -117.7 34.52774       30.26573 21.36977       15.74053 12.22059 5.162121 10.71682 3.965883 1.503767       6.509664 0.01 
1 1 1 -29 12 14 o 12.23088 3.755386  28.64367       14.06307 8.461614      -75.7  10.48627       27.42754 35.11975       16.38009 9.799027 4.479690 13.25599 4.049721 -3.456960      6.038863 0.02 
1 1 1 -29 12 15 o 8.685982 3.545073  11.58627       13.59542 8.168505      129.8  -0.1861977     26.52727 15.78002       15.83287 8.794007 4.147729 9.492595 3.843618 -0.6985874     5.654826 0.01 
1 1 1 -29 12 16 o 7.203262 3.562729  -28.11108      26.45880 3.192702      10.9   -28.11108      26.45880 0.000000       0.000000 7.203262 3.562729 ?        ?        ?              ?        0.00 
1 1 1 -29 12 17 o 8.115505 3.411490  9.827069       13.11627 10.12903      -175.5 -27.97740      27.29409 21.17879       14.95643 7.182878 3.564216 10.06275 3.835326 -2.879877      5.235777 0.02 
1 1 1 -29 12 18 o 5.221970 2.545885  -14.16105      12.04902 4.662829      18.6   5.171522       26.12640 -19.38366      13.57933 8.532015 4.051298 5.254079 2.589971 3.277936       4.808426 0.00 
1 1 1 -29 12 19 o 8.840058 3.637799  15.80805       14.46565 8.947944      -101.2 9.588704       26.74757 18.37914       17.19773 8.635337 4.100017 9.187635 3.886603 -0.5522985     5.649409 0.02 
1 1 1 -29 13 4  o 10.84081 4.234608  17.64008       18.55935 16.39941      -82.8  0.000000       0.000000 17.64008       18.55935 ?        ?        10.84081 4.234608 ?              ?        0.02 
1 1 1 -29 13 6  o 5.459719 2.666153  -20.77775      13.36952 11.70350      132.0  0.000000       0.000000 -20.77775      13.36952 ?        ?        5.459719 2.666153 ?              ?        0.01 
1 1 1 -29 13 7  o 11.24580 4.154139  21.59893       17.25666 10.02267      -20.9  0.000000       0.000000 21.59893       17.25666 ?        ?        11.24580 4.154139 ?              ?        0.01 
1 1 1 -29 13 8  o 9.487146 3.789732  12.47811       15.17036 2.655686      -42.4  0.000000       0.000000 12.47811       15.17036 ?        ?        9.487146 3.789732 ?              ?        0.00 
1 1 1 -29 13 9  o 10.50100 4.085810  18.10224       17.22376 2.865362      154.2  0.000000       0.000000 18.10224       17.22376 ?        ?        10.50100 4.085810 ?              ?        0.00 
1 1 1 -29 13 10 o 7.153368 3.209800  -0.8958849     13.31403 6.760366      117.1  10.31440       25.79894 -4.965272      15.54383 10.12906 4.511881 7.204585 3.322437 2.924476       5.603183 0.01 
1 1 1 -29 13 11 o 5.669610 2.728024  -13.97586      12.71747 2.840822      3.0    -6.535062      26.94490 -16.10849      14.42530 8.855782 4.177898 5.958837 2.876746 2.896945       5.072524 0.00 
1 1 1 -29 13 12 o 5.798202 2.765897  -11.19033      12.46512 2.892512      86.9   -14.64755      25.82860 -10.14061      14.23226 8.118902 3.901702 6.338965 3.004176 1.779937       4.924262 0.00 
1 1 1 -29 13 13 o 11.55255 3.881125  25.90917       14.78945 13.08500      -91.1  -7.990269      26.66948 40.96349       17.77251 8.495458 4.050655 14.22052 4.190008 -5.725063      5.827862 0.03 
1 1 1 -29 13 14 o 6.162604 2.905818  -7.656469      13.00366 3.141753      87.6   15.40953       27.13477 -14.53297      14.81575 10.00152 4.526431 6.032589 2.913107 3.968927       5.382822 0.00 
1 1 1 -29 13 15 o 8.398870 4.024470  -5.280376      27.03164 2.014351      90.4   -5.280376      27.03164 0.000000       0.000000 8.398870 4.024470 ?        ?        ?              ?        0.00 
1 1 1 -29 13 16 o 7.333345 3.233940  4.286635       12.93021 12.46512      168.6  53.24299       28.56105 -8.334018      14.50142 13.15705 5.218146 6.311309 3.002954 6.845743       6.020530 0.02 
1 1 1 -29 13 17 o 7.656083 3.329952  6.952765       13.29506 5.751617      9.5    18.52047       28.10197 3.617010       15.09074 9.602554 4.442098 7.472230 3.379258 2.130324       5.581363 0.01 
1 1 1 -29 13 18 o 9.324488 3.795979  18.45744       15.54015 3.764012      -41.0  0.000000       0.000000 18.45744       15.54015 ?        ?        9.324488 3.795979 ?              ?        0.01 
1 1 1 -29 14 5  o 10.33140 4.020826  16.09321       16.68352 11.00645      146.5  0.000000       0.000000 16.09321       16.68352 ?        ?        10.33140 4.020826 ?              ?        0.01 
1 1 1 -29 14 6  o 8.616486 3.716623  5.160064       16.28601 9.142638      -30.4  0.000000       0.000000 5.160064       16.28601 ?        ?        8.616486 3.716623 ?              ?        0.01 
1 1 1 -29 14 7  o 20.24700 3.707844  70.71693       20.20186 1.341437      -165.4 0.000000       0.000000 70.71693       20.20186 ?        ?        20.24700 3.707844 ?              ?        0.00 
1 1 1 -29 14 8  o 10.37886 4.089486  17.43765       17.43741 8.633110      131.8  0.000000       0.000000 17.43765       17.43741 ?        ?        10.37886 4.089486 ?              ?        0.01 
1 1 1 -29 14 9  o 7.376179 3.253294  1.344419       13.08986 18.06590      -124.4 -18.52619      26.14955 7.988359       15.12068 8.104833 3.902836 8.651616 3.651322 -0.5467834     5.344556 0.02 
1 1 1 -29 14 10 o 6.106539 2.885409  -9.503072      12.94533 12.35265      67.7   14.11665       25.61882 -17.60189      15.00142 10.30980 4.549066 5.991028 2.902254 4.318770       5.396024 0.01 
1 1 1 -29 14 11 o 8.974567 3.577429  12.13398       13.48987 4.211412      142.2  33.91663       28.71300 5.964056       15.28141 12.20850 5.083668 8.261148 3.581749 3.947356       6.218730 0.01 
1 1 1 -29 14 12 o 6.758121 3.098858  -2.900263      13.25737 9.685056      -36.1  4.625342       27.41931 -5.196348      15.14537 9.391640 4.359519 6.930564 3.224899 2.461076       5.422673 0.01 
1 1 1 -29 14 13 o 11.54159 4.916003  31.79684       27.83730 9.039501      130.7  31.79684       27.83730 0.000000       0.000000 11.54159 4.916003 ?        ?        ?              ?        0.02 
1 1 1 -29 14 14 o 6.029576 2.842147  -7.134613      12.42133 8.135301      139.6  12.45710       26.90834 -12.43992      14.00250 9.602833 4.407561 5.957726 2.865601 3.645106       5.257210 0.01 
1 1 1 -29 14 15 o 9.733250 3.745634  18.52442       14.35714 4.505686      -24.5  48.52599       29.33554 9.074989       16.46360 12.66161 5.192168 8.415716 3.682093 4.245896       6.365251 0.01 
1 1 1 -29 14 16 o 8.039789 3.416924  9.252291       13.39722 4.273912      -62.9  -31.79684      27.42813 22.11456       15.35335 7.043025 3.507749 10.18433 3.884864 -3.141307      5.234164 0.01 
1 1 1 -29 14 17 o 5.789112 2.791808  -11.08974      13.49796 9.254505      109.0  0.000000       0.000000 -11.08974      13.49796 ?        ?        5.789112 2.791808 ?              ?        0.01 
1 1 1 -29 15 6  o 12.02920 4.154428  26.27775       16.96367 8.816658      73.1   0.000000       0.000000 26.27775       16.96367 ?        ?        12.02920 4.154428 ?              ?        0.01 
1 1 1 -29 15 7  o 8.094125 3.563462  2.631594       15.63808 1.919440      -73.0  0.000000       0.000000 2.631594       15.63808 ?        ?        8.094125 3.563462 ?              ?        0.00 
1 1 1 -29 15 8  o 10.39826 4.035809  18.20727       16.77246 9.019786      -130.6 0.000000       0.000000 18.20727       16.77246 ?        ?        10.39826 4.035809 ?              ?        0.01 
1 1 1 -29 15 9  o 6.578915 3.060031  -6.377360      13.61476 8.234884      49.4   -23.73782      26.07506 0.1295363      15.96363 7.760377 3.774841 7.757408 3.494900 0.2968788E-02  5.144293 0.01 
1 1 1 -29 15 10 o 6.985322 3.163521  -1.472836      13.28115 7.849470      77.1   24.63539       26.55424 -10.18263      15.33730 11.27179 4.801237 6.596861 3.124107 4.674925       5.728169 0.01 
1 1 1 -29 15 11 f 10.63256 3.851349  21.21865       14.72292 8.309721      -83.5  11.93002       26.85946 25.20830       17.60311 9.943303 4.501419 11.25607 4.188599 -1.312763      6.148750 0.02 
1 1 1 -29 15 12 o 10.88363 4.718015  24.40622       26.50642 1.704316      -9.6   24.40622       26.50642 0.000000       0.000000 10.88363 4.718015 ?        ?        ?              ?        0.00 
1 1 1 -29 15 13 o 9.038441 3.626868  13.73076       13.95928 9.130395      164.0  15.69026       26.72598 12.99565       16.36963 9.914811 4.489201 9.072446 3.812305 0.8423653      5.889533 0.02 
1 1 1 -29 15 14 o 11.04953 3.896882  25.33788       14.97024 2.274513      -38.1  1.986109       29.70703 33.28642       17.33178 8.983010 4.280885 12.27360 4.200714 -3.290586      5.997663 0.01 
1 1 1 -29 15 15 o 8.483695 3.545633  11.54313       14.04283 6.842250      -67.8  20.68227       29.22672 8.799990       16.01223 9.969929 4.582471 8.270738 3.624634 1.699191       5.842689 0.01 
1 1 1 -29 16 10 o 10.14256 4.486495  14.99130       25.06880 12.14496      -50.6  14.99130       25.06880 0.000000       0.000000 10.14256 4.486495 ?        ?        ?              ?        0.02 
1 1 1 -28 0  1  o 5.863967 3.817973  -0.2723261     15.12462 26.10216      0.0    -0.2723261     15.12462 -0.2723261     15.12462 5.863967 3.817973 5.863967 3.817973 0.000000       0.000000 0.01 
1 1 1 -28 0  3  o 12.55007 7.081540  36.72392       37.93918 20.97194      180.0  36.72392       37.93918 36.72392       37.93918 12.55007 7.081540 12.55007 7.081540 0.000000       0.000000 0.02 
1 1 1 -28 0  4  o 33.07723 2.356044  157.6383       21.51457 10.65586      0.0    157.6383       21.51457 157.6383       21.51457 33.07723 2.356044 33.07723 2.356044 0.000000       0.000000 0.03 
1 1 1 -28 0  5  o 10.26577 4.676362  22.54946       14.54335 12.16807      0.0    22.54946       14.54335 22.54946       14.54335 10.26577 4.676362 10.26577 4.676362 0.000000       0.000000 0.01 
1 1 1 -28 0  6  o 7.174731 4.184771  9.609191       13.90625 0.1007699     0.0    9.609191       13.90625 9.609191       13.90625 7.174731 4.184771 7.174731 4.184771 0.000000       0.000000 0.00 
1 1 1 -28 0  7  o 8.691929 4.540427  16.53308       14.43752 14.72561      180.0  16.53308       14.43752 16.53308       14.43752 8.691929 4.540427 8.691929 4.540427 0.000000       0.000000 0.01 
1 1 1 -28 0  8  o 17.57805 4.673442  53.72042       19.82979 12.88865      0.0    53.72042       19.82979 53.72042       19.82979 17.57805 4.673442 17.57805 4.673442 0.000000       0.000000 0.02 
1 1 1 -28 0  9  o 3.347065 2.430405  -25.75567      12.60967 27.17552      180.0  -25.75567      12.60967 -25.75567      12.60967 3.347065 2.430405 3.347065 2.430405 0.000000       0.000000 0.01 
1 1 1 -28 0  10 o 20.42371 3.213674  64.39099       16.98227 12.53872      180.0  64.39099       16.98227 64.39099       16.98227 20.42371 3.213674 20.42371 3.213674 0.000000       0.000000 0.03 
1 1 1 -28 0  11 o 17.04838 3.895944  48.31632       16.16645 12.26037      0.0    48.31632       16.16645 48.31632       16.16645 17.04838 3.895944 17.04838 3.895944 0.000000       0.000000 0.03 
1 1 1 -28 0  12 o 11.12088 4.672685  26.07770       14.59608 12.79482      180.0  26.07770       14.59608 26.07770       14.59608 11.12088 4.672685 11.12088 4.672685 0.000000       0.000000 0.02 
1 1 1 -28 0  13 o 23.84398 5.125055  97.28114       29.96768 3.532552      0.0    97.28114       29.96768 97.28114       29.96768 23.84398 5.125055 23.84398 5.125055 0.000000       0.000000 0.01 
1 1 1 -28 0  14 f 6.718821 4.067276  7.726673       14.07202 18.10051      0.0    7.726673       14.07202 7.726673       14.07202 6.718821 4.067276 6.718821 4.067276 0.000000       0.000000 0.02 
1 1 1 -28 0  15 o 7.769433 4.303265  13.47972       13.69456 4.652762      0.0    13.47972       13.69456 13.47972       13.69456 7.769433 4.303265 7.769433 4.303265 0.000000       0.000000 0.01 
1 1 1 -28 0  16 o 3.943905 2.774392  -11.91717      11.90657 3.386225      0.0    -11.91717      11.90657 -11.91717      11.90657 3.943905 2.774392 3.943905 2.774392 0.000000       0.000000 0.00 
1 1 1 -28 0  17 o 25.29248 3.404549  100.9478       22.83366 14.88199      180.0  100.9478       22.83366 100.9478       22.83366 25.29248 3.404549 25.29248 3.404549 0.000000       0.000000 0.06 
1 1 1 -28 0  18 o 33.57292 2.148001  165.2913       19.95657 5.549712      180.0  165.2913       19.95657 165.2913       19.95657 33.57292 2.148001 33.57292 2.148001 0.000000       0.000000 0.03 
1 1 1 -28 0  19 o 11.86607 4.353932  29.25673       13.32880 4.502207      0.0    29.25673       13.32880 29.25673       13.32880 11.86607 4.353932 11.86607 4.353932 0.000000       0.000000 0.01 
1 1 1 -28 0  20 o 18.45095 3.083282  55.43100       14.56149 9.077283      0.0    55.43100       14.56149 55.43100       14.56149 18.45095 3.083282 18.45095 3.083282 0.000000       0.000000 0.03 
1 1 1 -28 0  21 o 10.61922 4.508579  26.29605       13.56365 5.052853      0.0    26.29605       13.56365 26.29605       13.56365 10.61922 4.508579 10.61922 4.508579 0.000000       0.000000 0.01 
1 1 1 -28 0  22 o 11.56706 4.567765  30.68828       14.19317 1.928226      180.0  30.68828       14.19317 30.68828       14.19317 11.56706 4.567765 11.56706 4.567765 0.000000       0.000000 0.01 
1 1 1 -28 0  23 o 4.487529 3.082206  -4.510578      12.53341 7.096743      180.0  -4.510578      12.53341 -4.510578      12.53341 4.487529 3.082206 4.487529 3.082206 0.000000       0.000000 0.01 
1 1 1 -28 0  24 o 13.04739 5.477794  46.13884       20.06235 5.233337      0.0    46.13884       20.06235 46.13884       20.06235 13.04739 5.477794 13.04739 5.477794 0.000000       0.000000 0.02 
1 1 1 -28 0  25 o 4.652929 3.076807  1.306389       10.41202 20.74487      180.0  1.306389       10.41202 1.306389       10.41202 4.652929 3.076807 4.652929 3.076807 0.000000       0.000000 0.02 
1 1 1 -28 0  26 o 4.744698 3.359637  -10.35450      18.41006 12.04447      0.0    -10.35450      18.41006 -10.35450      18.41006 4.744698 3.359637 4.744698 3.359637 0.000000       0.000000 0.01 
1 1 1 -28 1  1  o 22.00685 3.357298  73.48602       19.98977 17.59841      -46.2  73.48602       19.98977 0.000000       0.000000 22.00685 3.357298 ?        ?        ?              ?        0.03 
1 1 1 -28 1  2  o 30.00805 2.837567  132.8401       23.50746 4.154346      -99.0  132.8401       23.50746 0.000000       0.000000 30.00805 2.837567 ?        ?        ?              ?        0.01 
1 1 1 -28 1  3  o 18.03195 2.368506  47.66607       11.64420 13.39882      67.5   50.49757       16.92981 45.12410       16.04089 18.11833 3.470760 17.10218 3.475748 1.016144       4.911924 0.02 
1 1 1 -28 1  4  o 14.36823 3.530968  32.12720       14.07178 14.72760      -128.9 -39.85585      36.41127 44.76611       15.25722 9.659950 4.639762 17.10140 3.312932 -7.441446      5.701133 0.02 
1 1 1 -28 1  5  o 30.33639 2.169008  132.8941       18.26252 9.391285      59.7   112.9217       40.70923 137.9262       20.43408 25.52237 5.836288 30.80040 2.393357 -5.278030      6.307965 0.03 
1 1 1 -28 1  6  o 29.43457 1.820818  124.0147       14.90060 1.555931      -103.2 125.3540       22.92842 123.0355       19.60498 29.09382 2.857565 29.04412 2.438497 0.4969788E-01  3.756587 0.00 
1 1 1 -28 1  7  o 6.057548 2.713885  -3.394103      9.477563 20.43413      30.6   -7.453663      13.20415 0.9199438      13.61173 6.766091 3.098821 7.934030 3.409752 -1.167939      4.607505 0.01 
1 1 1 -28 1  8  o 12.80953 3.059323  25.27404       10.79786 4.724913      135.0  13.31491       15.16546 37.57028       15.37772 10.26013 3.873199 15.44643 3.625842 -5.186303      5.305507 0.01 
1 1 1 -28 1  9  o 13.33103 3.146870  27.53972       11.53120 14.03517      132.3  22.63670       15.55844 33.51559       17.17651 12.10476 3.978202 14.40703 4.081984 -2.302271      5.699884 0.02 
1 1 1 -28 1  10 o 7.169024 3.004547  2.364341       10.12635 23.91290      -36.4  11.78362       14.71455 -6.110160      13.95710 9.858253 3.792429 7.095176 3.225022 2.763077       4.978281 0.02 
1 1 1 -28 1  11 o 6.958529 2.945177  1.673150       9.883944 10.25051      -177.3 -7.176611      13.84669 10.86677       14.11313 6.926676 3.172725 9.560990 3.704479 -2.634314      4.877433 0.01 
1 1 1 -28 1  12 o 11.62079 3.577868  21.38134       12.75420 14.22866      -6.6   26.51342       14.72544 5.969785       25.51793 12.79391 3.825099 10.66063 4.625235 2.133279       6.002015 0.02 
1 1 1 -28 1  13 o 32.73278 1.611571  153.7578       14.69285 12.96193      -49.0  160.9643       21.11805 146.9964       20.45544 33.04439 2.301807 31.54642 2.337461 1.497971       3.280555 0.06 
1 1 1 -28 1  14 o 22.69660 1.912484  75.20853       12.01472 23.41139      148.9  68.96976       16.91503 81.56122       17.06877 21.12496 2.945953 23.17578 2.685732 -2.050819      3.986451 0.08 
1 1 1 -28 1  15 o 28.80631 1.691172  120.1471       13.55100 6.865901      -93.5  113.9567       19.26480 126.2097       19.06478 27.45752 2.540050 29.04492 2.369951 -1.587399      3.473977 0.03 
1 1 1 -28 1  16 o 9.115978 3.210558  12.52209       10.15882 14.96325      26.2   8.605199       16.40853 14.95666       12.93627 9.230981 3.843354 9.898812 3.606529 -0.6678314     5.270524 0.02 
1 1 1 -28 1  17 o 11.90527 2.937306  23.07484       9.709023 14.82549      133.8  27.51117       14.15900 19.13753       13.33893 12.55208 3.750337 10.69852 3.684402 1.853554       5.257361 0.03 
1 1 1 -28 1  18 o 7.271883 2.898277  5.974213       8.852819 7.595005      -29.8  11.18845       12.83748 1.246001       12.22455 8.939246 3.512943 7.217379 3.164910 1.721867       4.728364 0.01 
1 1 1 -28 1  19 o 24.37537 1.700868  87.89588       11.51063 9.945601      -35.5  73.26411       15.92192 103.9159       16.66015 21.34229 2.732825 25.90599 2.326554 -4.563705      3.589037 0.05 
1 1 1 -28 1  20 o 10.27328 3.019419  18.25648       9.238950 6.099733      -96.5  24.78095       13.31067 12.19089       12.83405 11.48314 3.672359 8.859572 3.502941 2.623568       5.075118 0.01 
1 1 1 -28 1  21 o 8.303555 3.233346  10.82850       10.79306 5.039754      22.2   8.394497       12.57209 17.64963       21.04630 8.049059 3.358723 9.921096 4.251373 -1.872037      5.418044 0.01 
1 1 1 -28 1  22 o 18.32875 2.125138  53.18932       10.68110 10.81152      168.5  59.24794       15.52314 47.74172       14.71958 18.14775 3.177283 15.98259 3.400934 2.165157       4.654189 0.05 
1 1 1 -28 1  23 o 7.494213 3.085091  8.319984       10.40889 9.143313      -135.9 1.970768       13.23286 18.62359       16.85730 6.962071 3.154897 9.401177 3.903321 -2.439106      5.018894 0.02 
1 1 1 -28 1  24 o 8.060669 3.079347  11.96559       9.655709 7.729823      34.1   -1.708054      21.09559 15.58942       10.86009 7.468134 3.572238 8.832022 3.289302 -1.363888      4.855965 0.02 
1 1 1 -28 1  25 o 6.012977 2.560235  3.918087       7.545522 6.417058      -136.3 -7.398649      10.65005 15.32420       10.69203 5.254228 2.519888 8.561434 3.247572 -3.307206      4.110543 0.01 
1 1 1 -28 1  26 o 4.029337 1.968748  -9.737866      7.319496 4.009614      -28.7  0.7596220      10.70630 -18.95005      10.02947 6.019704 2.769270 4.201927 2.097229 1.817778       3.473791 0.00 
1 1 1 -28 2  1  f 20.22466 3.452121  62.58153       18.80688 17.13154      -132.3 62.58153       18.80688 0.000000       0.000000 20.22466 3.452121 ?        ?        ?              ?        0.03 
1 1 1 -28 2  2  o 15.42725 2.883450  35.88535       11.97146 16.10194      -63.6  29.14233       16.81527 42.81592       17.04751 13.61150 4.091686 16.52124 3.775911 -2.909743      5.567710 0.02 
1 1 1 -28 2  3  o 25.19304 1.887507  91.05923       13.18898 33.38380      124.5  96.03018       19.09914 86.52795       18.23493 25.52505 2.720013 24.20524 2.744794 1.319809       3.864242 0.07 
1 1 1 -28 2  4  o 38.69014 1.606286  212.7595       17.32560 21.96788      -21.6  228.2854       25.00604 198.4250       24.02745 39.74997 2.260956 37.00976 2.335614 2.740208       3.250695 0.07 
1 1 1 -28 2  5  o 36.76453 2.329725  195.8952       23.80702 18.39626      -37.3  0.000000       0.000000 195.8952       23.80702 ?        ?        36.76453 2.329725 ?              ?        0.06 
1 1 1 -28 2  6  o 12.54815 3.671811  24.51849       13.68856 15.91988      171.5  -0.5935410     34.08614 29.34708       14.94676 11.64593 5.186943 13.64746 3.786902 -2.001534      6.422227 0.02 
1 1 1 -28 2  7  o 8.515524 3.163742  8.892649       10.03519 10.84626      91.0   17.78735       14.28473 0.2254401      14.10087 11.04834 3.812454 7.959108 3.445732 3.089229       5.138859 0.01 
1 1 1 -28 2  8  o 16.12355 2.541238  38.72259       11.06905 11.65881      -168.7 52.12886       15.83100 25.89954       15.48282 18.47039 3.182626 12.82415 3.940916 5.646242       5.065563 0.02 
1 1 1 -28 2  9  o 14.19839 2.852549  30.73077       10.92259 24.94127      31.2   25.72984       15.87592 35.22540       15.05083 12.75767 4.002153 14.90333 3.645277 -2.145655      5.413435 0.04 
1 1 1 -28 2  10 o 12.18624 3.241236  23.21792       11.22639 1.605770      -17.6  27.62972       15.14345 17.83488       16.72749 13.13417 3.867114 11.19843 4.097815 1.935735       5.634417 0.00 
1 1 1 -28 2  11 o 9.168029 3.512625  10.15923       12.58833 1.646621      -21.3  6.493194       14.27114 23.01213       26.72150 8.838040 3.622520 12.81493 5.058376 -3.976888      6.221722 0.00 
1 1 1 -28 2  12 o 20.41242 2.159655  61.21463       12.13000 8.966949      128.7  60.67739       17.19810 61.74645       17.11105 19.75537 3.227227 19.96376 3.173902 -0.2083912     4.526439 0.02 
1 1 1 -28 2  13 o 34.43967 1.594697  170.1340       15.30267 11.16310      119.5  171.0539       22.09419 169.2858       21.21507 34.02962 2.338070 33.91921 2.251401 0.1104050      3.245824 0.05 
1 1 1 -28 2  14 o 30.38791 1.636628  133.0457       13.84383 17.11160      -66.1  128.2567       19.79872 137.6271       19.36477 29.29803 2.440887 30.47115 2.291426 -1.173124      3.347919 0.07 
1 1 1 -28 2  15 o 17.22547 2.491112  45.16850       11.64105 5.903618      -110.1 37.86975       18.09803 50.31932       15.20355 14.71499 4.197000 17.76799 3.179376 -3.053001      5.265286 0.02 
1 1 1 -28 2  16 o 11.19669 3.396673  20.74539       11.55032 11.12207      10.2   76.77074       23.39864 2.695205       13.28126 21.00140 4.135026 7.798404 3.359967 13.20300       5.328022 0.02 
1 1 1 -28 2  17 o 19.53664 1.988031  56.92408       10.70035 7.044735      109.1  49.63308       15.22801 64.03515       15.03894 17.35351 3.260515 20.19307 2.735975 -2.839558      4.256351 0.02 
1 1 1 -28 2  18 o 21.00697 1.912519  65.86827       11.10189 3.984856      -20.2  51.39657       15.59888 80.72312       15.80403 17.47288 3.316624 22.75139 2.528955 -5.278513      4.170805 0.02 
1 1 1 -28 2  19 f 13.04009 2.750345  27.88828       9.704396 11.24830      -101.4 18.06754       14.00010 36.97101       13.46378 10.17687 3.744760 14.54582 3.377887 -4.368950      5.043149 0.03 
1 1 1 -28 2  20 o 12.00871 3.778847  27.61145       14.14300 6.870401      176.4  27.61145       14.14300 0.000000       0.000000 12.00871 3.778847 ?        ?        ?              ?        0.02 
1 1 1 -28 2  21 o 16.85137 2.254745  45.03511       10.34942 8.164477      153.4  34.22126       14.84463 55.26249       14.43648 13.15463 3.816453 17.94593 2.984032 -4.791299      4.844560 0.03 
1 1 1 -28 2  22 f 12.00461 3.161898  26.61616       10.75011 4.167753      8.0    32.69627       13.82042 17.30206       17.10550 12.74929 3.677542 9.469384 3.931823 3.279909       5.383637 0.01 
1 1 1 -28 2  23 o 4.547440 2.231597  -14.48557      9.719352 2.891968      -22.7  -21.04141      12.50735 -4.491662      15.44255 4.891850 2.424834 6.683942 3.156188 -1.792091      3.980119 0.00 
1 1 1 -28 2  24 o 7.534910 2.934457  9.761321       8.890877 3.584412      -29.5  -1.692776      17.45368 13.77500       10.33185 7.057457 3.339403 8.443522 3.194789 -1.386065      4.621503 0.01 
1 1 1 -28 2  25 o 8.436197 2.842108  13.77301       7.930562 10.20056      53.1   4.862072       11.26670 22.52380       11.16500 6.741154 2.993448 10.13978 3.371546 -3.398627      4.508664 0.02 
1 1 1 -28 2  26 o 15.43726 2.300422  41.37667       9.619235 5.467336      -119.8 52.01686       14.03882 31.96058       13.20660 15.83904 3.280442 11.50278 3.655684 4.336266       4.911754 0.03 
1 1 1 -28 3  1  o 26.71997 2.078080  102.9633       15.39159 20.82555      -175.8 99.76378       21.43134 106.3714       22.11893 25.85731 3.023593 26.71270 3.016407 -0.8553925     4.270928 0.04 
1 1 1 -28 3  2  o 32.34757 1.940768  150.0749       17.45920 5.587286      164.2  149.7411       24.34056 150.4286       25.05710 31.89552 2.758517 31.92159 2.839132 -0.2606773E-01 3.958546 0.01 
1 1 1 -28 3  3  o 47.93124 2.225900  331.4708       29.72677 12.06120      -35.5  331.4708       29.72677 0.000000       0.000000 47.93124 2.225900 ?        ?        ?              ?        0.05 
1 1 1 -28 3  4  o 28.99651 1.895963  120.5794       15.27558 7.728153      35.3   119.1665       23.74273 121.5774       19.95380 28.25533 3.056182 28.84485 2.500656 -0.5895252     3.948864 0.02 
1 1 1 -28 3  5  f 15.81248 2.642463  37.31688       11.26236 9.919716      156.6  28.69854       16.59228 44.68004       15.33650 13.48740 4.066712 17.04671 3.339647 -3.559311      5.262260 0.01 
1 1 1 -28 3  6  o 28.78305 2.242420  120.1900       17.89067 7.173868      -121.6 81.73602       39.55347 130.0809       20.06000 21.15825 6.255093 29.85796 2.425568 -8.699709      6.708917 0.02 
1 1 1 -28 3  7  o 13.08304 3.694812  26.94449       14.09606 14.65075      -69.1  9.017698       37.24973 29.94071       15.22855 12.75331 5.560008 13.73866 3.826274 -0.9853468     6.749375 0.02 
1 1 1 -28 3  8  o 14.27806 2.807847  30.95524       10.80157 17.39081      -1.7   25.47911       15.20568 36.53347       15.34676 12.71567 3.905103 15.19308 3.659252 -2.477408      5.351631 0.03 
1 1 1 -28 3  9  o 13.64599 3.577304  29.50322       13.80250 19.83716      92.0   30.76734       15.70290 25.20830       28.94434 13.84297 3.896344 13.40796 5.273119 0.4350185      6.556468 0.03 
1 1 1 -28 3  10 o 10.77271 3.227116  17.90755       10.47345 15.24748      -129.8 0.1010436      14.75960 35.96766       14.86433 8.044770 3.503664 15.03144 3.589118 -6.986671      5.015719 0.02 
1 1 1 -28 3  11 o 13.98466 2.818777  30.02110       10.63261 12.99729      -81.4  25.52755       15.28993 34.22892       14.79580 12.60025 3.923842 14.58980 3.641477 -1.989549      5.353213 0.02 
1 1 1 -28 3  12 o 10.16987 3.268502  15.85282       10.53455 22.04021      158.1  8.193388       15.03485 23.23977       14.76501 9.202779 3.738456 12.03965 3.869534 -2.836871      5.380459 0.03 
1 1 1 -28 3  13 o 33.51367 1.598643  161.2357       14.92555 11.64735      -91.3  153.2083       21.55968 168.6239       20.68340 32.11631 2.420549 33.87584 2.197204 -1.759521      3.269062 0.05 
1 1 1 -28 3  14 o 21.93933 1.950514  70.50396       11.83142 16.84550      15.5   69.98048       17.57873 70.93749       15.99719 21.17729 3.059619 21.55628 2.716377 -0.3789921     4.091451 0.05 
1 1 1 -28 3  15 o 7.741536 2.981346  7.197622       9.100517 17.67108      84.2   -7.588596      13.07040 21.11086       12.67869 6.531223 3.024163 11.33447 3.579373 -4.803247      4.685880 0.02 
1 1 1 -28 3  16 o 23.51213 1.799355  81.02031       11.73025 34.30580      -95.9  85.39652       16.76911 76.82711       16.41473 23.57369 2.588615 22.26818 2.693026 1.305502       3.735414 0.13 
1 1 1 -28 3  17 o 9.675271 3.388938  14.97734       11.30843 19.06181      77.2   43.44613       23.40709 6.309464       12.91574 14.70600 4.881478 8.182659 3.408603 6.523344       5.953772 0.03 
1 1 1 -28 3  18 o 7.819670 2.991072  8.281965       9.117619 5.477019      -82.6  4.852393       12.83452 11.77614       12.95484 7.849996 3.340622 9.033707 3.535233 -1.183711      4.863911 0.01 
1 1 1 -28 3  19 o 11.76392 3.286570  24.27930       11.21657 19.80191      -162.9 30.34863       13.33581 9.603982       20.73684 12.94600 3.571171 9.398262 4.121643 3.547740       5.453549 0.05 
1 1 1 -28 3  20 o 17.57812 2.148925  48.01139       10.33451 13.14252      79.0   46.97670       14.86269 48.97993       14.37967 16.25298 3.383227 16.82325 3.175730 -0.5702686     4.640203 0.05 
1 1 1 -28 3  21 o 6.571256 2.865378  2.214976       9.897137 3.216818      -78.4  -5.870863      12.52152 15.67689       16.15653 6.189135 2.897112 9.439159 3.859970 -3.250024      4.826244 0.00 
1 1 1 -28 3  22 o 13.87752 3.046038  34.64338       11.48558 3.239264      12.3   28.06850       14.50404 45.69960       18.80827 11.51702 3.843105 14.12051 4.344345 -2.603483      5.800240 0.01 
1 1 1 -28 3  23 o 7.725997 3.143129  9.562038       10.64599 6.152326      -145.1 -14.38081      13.41553 50.28292       17.49559 5.518893 2.689699 15.07160 4.063118 -9.552710      4.872720 0.01 
1 1 1 -28 3  24 o 9.093882 2.999539  15.97623       8.842133 4.330055      1.6    8.844881       13.87388 20.85416       11.47439 7.713901 3.377445 9.927110 3.417268 -2.213209      4.804670 0.01 
1 1 1 -28 3  25 f 7.630829 2.691052  10.78053       7.138942 5.947426      57.5   13.48443       9.316183 6.934162       11.11138 8.208210 3.048537 7.007337 3.046043 1.200873       4.309519 0.01 
1 1 1 -28 3  26 o 10.44884 3.218033  23.72792       10.31679 7.846766      170.3  22.92981       12.09643 25.85761       19.75987 9.764511 3.496831 9.150880 4.017952 0.6136312      5.326516 0.03 
1 1 1 -28 4  1  o 20.43650 2.392125  61.19116       13.40030 17.14637      161.2  67.45131       18.73721 54.63709       19.17204 21.05972 3.292221 18.66394 3.805828 2.395782       5.032200 0.03 
1 1 1 -28 4  2  f 17.90857 2.580697  47.51340       12.54024 6.322313      -16.1  48.81244       16.82675 45.89057       18.80722 17.75532 3.516464 16.97295 4.027053 0.7823715      5.346277 0.01 
1 1 1 -28 4  3  o 27.40552 1.978723  108.0581       15.04872 9.162724      -160.0 103.7741       19.72150 114.0294       23.28350 26.52773 2.698422 27.61235 3.069941 -1.084621      4.087300 0.02 
1 1 1 -28 4  4  o 33.06068 1.689725  155.8959       15.55592 13.43449      -100.5 153.2716       22.66259 158.2340       21.39122 32.37481 2.525450 33.00351 2.334949 -0.6287003     3.439460 0.04 
1 1 1 -28 4  5  o 29.69132 1.777176  126.1188       14.67502 12.89947      -98.7  164.1394       22.42281 97.63162       19.40911 33.57045 2.406650 25.68488 2.747309 7.885578       3.652352 0.03 
1 1 1 -28 4  6  o 25.41207 1.864949  92.77921       13.14869 3.839590      48.5   86.02592       19.28267 98.64834       17.97613 23.98179 2.939273 25.92285 2.513511 -1.941059      3.867436 0.01 
1 1 1 -28 4  7  o 25.56786 1.804126  93.82848       12.80485 14.04224      -28.4  98.62763       19.19785 89.98236       17.18627 25.80077 2.703322 24.72435 2.523311 1.076416       3.697979 0.04 
1 1 1 -28 4  8  o 13.16175 4.681846  26.79400       21.64791 24.33967      115.8  19.46005       33.95607 31.81594       28.09855 13.24004 5.521970 14.24159 5.293415 -1.001545      7.649340 0.03 
1 1 1 -28 4  9  o 10.75768 3.676990  17.18646       13.27854 22.49697      -37.2  -35.00517      32.07607 27.98038       14.58715 8.993390 4.328637 13.23327 3.765877 -4.239879      5.737502 0.03 
1 1 1 -28 4  10 o 25.20123 1.867371  91.69559       13.05469 14.27859      -49.2  81.90259       18.20367 102.0652       18.73190 23.31368 2.854173 26.21539 2.591357 -2.901709      3.855053 0.04 
1 1 1 -28 4  11 o 10.50002 3.212301  17.06267       10.30150 5.249977      116.3  21.67364       14.90162 12.84212       14.25680 11.73924 3.894824 9.908148 3.751986 1.831089       5.408054 0.01 
1 1 1 -28 4  12 o 25.40950 1.973514  94.00335       13.90052 5.395588      99.6   104.5763       23.07182 87.97846       17.41642 25.95425 3.252982 24.21243 2.616091 1.741817       4.174425 0.02 
1 1 1 -28 4  13 o 20.01561 2.246514  59.46542       12.34629 18.60131      -57.6  61.72637       16.59333 56.66140       18.47907 19.90870 3.082742 18.67005 3.673513 1.238653       4.795622 0.05 
1 1 1 -28 4  14 o 28.31551 1.635923  115.7077       12.88681 13.83014      156.4  111.2551       18.86308 119.6046       17.64703 27.18490 2.511953 28.39797 2.242383 -1.213064      3.367224 0.06 
1 1 1 -28 4  15 o 10.98467 3.048178  19.44454       9.683846 6.618948      134.8  52.10870       15.23828 -2.683460      12.54213 18.06729 3.132251 6.928998 3.111743 11.13829       4.415194 0.01 
1 1 1 -28 4  16 o 28.58477 1.667647  118.9244       13.26048 22.15672      -98.8  125.2813       19.72953 113.6867       17.90873 28.65338 2.489181 27.40233 2.362233 1.251053       3.431642 0.10 
1 1 1 -28 4  17 o 19.09862 2.068903  54.85824       10.86350 13.86196      54.3   47.94741       15.62818 61.31966       15.11148 16.84806 3.436640 19.62574 2.838268 -2.777679      4.457159 0.05 
1 1 1 -28 4  18 o 12.79883 4.043427  30.75070       16.17782 3.704422      158.0  39.55030       24.13024 23.56594       21.80399 13.60793 4.930359 11.35760 4.541199 2.250335       6.703054 0.01 
1 1 1 -28 4  19 o 8.396041 3.033983  11.11393       9.129868 7.671399      130.1  8.608869       12.86125 13.65859       12.96251 8.311405 3.426205 9.221381 3.556333 -0.9099760     4.938257 0.01 
1 1 1 -28 4  20 o 7.642265 3.099410  7.461005       10.31432 4.997657      49.0   7.467141       13.29418 7.451727       16.34821 8.075780 3.416753 8.468955 3.687917 -0.3931751     5.027418 0.01 
1 1 1 -28 4  21 o 18.35591 2.719069  56.37154       13.52351 8.823903      171.6  31.24302       18.69845 83.93220       19.58244 11.80677 4.330548 21.57419 3.358018 -9.767413      5.479957 0.04 
1 1 1 -28 4  22 o 5.220150 2.474824  -7.070972      9.675126 15.23584      -38.9  -4.209258      12.57337 -11.22533      15.14923 6.245171 2.916723 6.187654 2.977328 0.5751705E-01  4.167944 0.02 
1 1 1 -28 4  23 o 4.591163 2.180419  -6.239537      7.574266 0.5819549     47.7   -13.16140      12.89947 -2.597274      9.357198 5.474061 2.660969 5.574004 2.573102 -0.9994364E-01 3.701568 0.00 
1 1 1 -28 4  24 f 10.16960 2.951034  19.85715       8.874776 3.874856      -119.8 -7.507389      13.93201 38.54358       11.51285 6.019077 2.885492 14.36698 2.966492 -8.347902      4.138374 0.01 
1 1 1 -28 4  25 o 8.709294 3.578946  17.64157       13.97577 5.848712      18.1   25.76212       21.07679 11.26926       18.67068 9.307755 4.115670 7.943077 3.655149 1.364679       5.504439 0.01 
1 1 1 -28 4  26 o 7.700139 3.230865  12.14597       11.73012 0.4482580     -146.6 12.14597       11.73012 0.000000       0.000000 7.700139 3.230865 ?        ?        ?              ?        0.00 
1 1 1 -28 5  1  o 12.68870 3.138881  24.83419       11.06560 7.409106      122.0  29.08504       15.01760 19.78470       16.36766 13.56902 3.807238 11.63482 4.077005 1.934199       5.578264 0.01 
1 1 1 -28 5  2  o 15.47500 2.811171  36.11054       11.70672 10.01611      136.4  47.30376       16.12117 23.62324       17.02760 17.49514 3.420765 12.43273 4.164314 5.062406       5.389169 0.01 
1 1 1 -28 5  3  o 20.06612 2.344289  58.99126       12.89536 11.09645      -134.0 71.45779       17.35819 43.63710       19.26392 21.84994 2.916182 16.44304 4.183717 5.406891       5.099765 0.02 
1 1 1 -28 5  4  o 21.43812 2.273595  67.08990       13.41055 11.75121      -43.4  64.46328       17.70885 70.62144       20.53398 20.60270 3.178622 21.37435 3.563922 -0.7716522     4.775477 0.02 
1 1 1 -28 5  5  o 17.63417 2.346578  45.76880       11.27445 8.136273      -1.3   41.33819       16.81824 49.38501       15.19413 16.14020 3.794014 17.99390 3.136262 -1.853701      4.922467 0.01 
1 1 1 -28 5  6  o 25.79466 1.833335  95.57142       13.12631 4.002264      159.4  118.8198       19.97421 77.89942       17.41471 28.43250 2.541216 22.86394 2.783468 5.568558       3.769015 0.01 
1 1 1 -28 5  7  o 25.74728 2.323873  96.90177       16.53711 4.991350      -85.5  109.3498       19.82477 68.42526       29.98479 27.19133 2.642858 19.82419 5.308184 7.367134       5.929714 0.01 
1 1 1 -28 5  8  o 14.46582 2.701787  31.68300       10.51810 12.68163      -83.2  25.45922       15.78198 36.65654       14.10806 12.67159 3.992397 15.29178 3.391081 -2.620188      5.238193 0.02 
1 1 1 -28 5  9  o 7.278184 3.195476  -1.182367      12.49622 5.701131      5.4    -1.400398      31.78691 -1.142511      13.59046 11.02027 4.951080 7.581039 3.330316 3.439234       5.966925 0.00 
1 1 1 -28 5  10 o 18.77203 2.922264  53.74009       14.82782 18.05608      -173.9 48.90793       33.95039 54.87909       16.48298 16.35070 5.857926 18.79142 3.257534 -2.440720      6.702748 0.04 
1 1 1 -28 5  11 o 4.753210 2.293679  -13.18870      9.145444 19.77692      117.3  -13.46735      14.41628 -13.00104      11.83082 6.451005 3.047196 5.708624 2.715109 0.7423811      4.081326 0.01 
1 1 1 -28 5  12 o 14.39545 2.680854  31.77316       10.38560 12.03923      86.1   47.29498       15.58368 19.37087       13.92996 17.25975 3.352516 11.12446 3.766685 6.135282       5.042548 0.02 
1 1 1 -28 5  13 o 28.18315 1.652306  114.5254       12.95333 17.55988      -133.4 114.8429       19.00569 114.2500       17.70134 27.69187 2.482845 27.74812 2.304060 -0.5625725E-01 3.387213 0.07 
1 1 1 -28 5  14 o 18.22533 2.458861  50.36086       12.20135 13.02073      7.1    44.24868       16.81502 57.15792       17.73211 16.23925 3.777579 18.72200 3.519139 -2.482754      5.162794 0.03 
1 1 1 -28 5  15 o 10.93012 3.047055  19.33232       9.652457 8.518991      -14.5  21.13681       15.58797 18.21010       12.29277 11.28567 3.976789 10.58722 3.538145 0.6984501      5.322905 0.01 
1 1 1 -28 5  16 o 9.914438 3.545579  15.59233       12.43151 20.30490      168.6  19.95134       15.20466 6.802423       21.59112 10.92348 3.919415 9.634413 4.215955 1.289070       5.756396 0.03 
1 1 1 -28 5  17 o 8.673899 3.053890  11.60529       9.191025 18.60309      -2.2   6.729662       13.42741 15.90363       12.60745 8.290114 3.466068 9.885601 3.566215 -1.595487      4.973079 0.03 
1 1 1 -28 5  18 o 8.336255 3.097815  10.40521       9.622306 12.29117      -174.5 25.34121       12.39011 -12.29287      15.27400 11.95405 3.492032 6.468421 3.078897 5.485634       4.655523 0.02 
1 1 1 -28 5  19 o 7.199026 3.031793  4.620286       10.38917 21.99018      79.2   -4.101179      13.02987 19.84199       17.21381 6.612468 3.046693 10.42825 4.076832 -3.815781      5.089489 0.03 
1 1 1 -28 5  20 o 20.09424 2.671379  66.20939       14.62627 24.35258      -72.6  74.36449       21.36039 59.01035       20.06927 19.58600 4.037732 17.09009 4.226924 2.495911       5.845525 0.10 
1 1 1 -28 5  21 o 4.626310 2.257413  -13.59201      9.530912 8.765411      -165.0 -14.70919      12.41894 -11.99113      14.86630 5.375460 2.612556 6.156626 2.959053 -0.7811661     3.947334 0.01 
1 1 1 -28 5  22 o 7.231957 3.051669  6.428061       10.55919 2.780364      46.4   14.16348       13.34643 -6.515965      17.26466 8.788920 3.539525 6.889296 3.277574 1.899624       4.823975 0.00 
1 1 1 -28 5  23 o 8.323032 3.241940  12.79681       10.85320 6.804389      84.5   14.85536       13.95193 9.642177       17.27146 8.727118 3.579944 8.185484 3.665689 0.5416336      5.123795 0.01 
1 1 1 -28 5  24 o 9.708482 3.712975  22.05505       14.04841 2.199974      -146.4 11.87464       22.37074 28.68399       18.05177 8.363107 3.900801 10.30054 4.127448 -1.937433      5.679090 0.01 
1 1 1 -28 5  25 o 6.579499 3.231776  -10.84148      20.53258 8.349188      -76.9  -10.84148      20.53258 0.000000       0.000000 6.579499 3.231776 ?        ?        ?              ?        0.01 
1 1 1 -28 5  26 o 10.64721 3.219526  24.75360       10.38869 8.676883      92.1   23.00795       11.93997 30.19267       21.07596 9.760805 3.476525 9.408142 4.139612 0.3526630      5.405795 0.03 
1 1 1 -28 6  1  o 19.54863 2.466060  56.35207       13.16974 18.79996      81.2   45.39404       17.61529 70.23950       19.83055 16.92222 3.817027 21.37378 3.437326 -4.451563      5.136624 0.03 
1 1 1 -28 6  2  o 16.02782 2.802318  38.74189       12.09216 3.552549      152.2  41.67009       16.50489 35.34892       17.76652 16.23664 3.718544 14.80070 4.136811 1.435935       5.562443 0.00 
1 1 1 -28 6  3  o 19.87723 2.308495  57.89836       12.58204 23.61979      68.8   60.11750       16.76701 55.03813       19.03545 19.89633 3.118687 18.68742 3.775971 1.208918       4.897363 0.04 
1 1 1 -28 6  4  o 23.92579 2.074753  82.94046       13.73200 14.48645      -149.9 76.87696       18.11494 91.13184       21.05493 22.63149 2.933904 24.54781 3.141874 -1.916319      4.298739 0.03 
1 1 1 -28 6  5  o 21.59026 2.526352  68.88158       14.95140 16.34260      -139.6 69.59152       17.16502 66.64923       30.43768 21.50556 2.933190 19.50898 5.400457 1.996576       6.145611 0.03 
1 1 1 -28 6  6  o 10.17855 3.270227  15.53550       10.54627 4.709179      95.1   9.501958       14.37297 22.57289       15.52266 9.413471 3.711658 12.07097 3.973951 -2.657495      5.437710 0.00 
1 1 1 -28 6  7  o 26.76490 1.750129  102.8027       13.01540 10.39336      108.2  104.7527       19.46188 101.2248       17.50618 26.56965 2.657346 26.24807 2.414192 0.3215828      3.590239 0.03 
1 1 1 -28 6  8  o 15.69743 2.500993  36.86845       10.60089 13.51010      8.1    24.48182       15.77942 47.05791       14.31166 12.43305 4.000656 17.52956 3.031866 -5.096517      5.019707 0.02 
1 1 1 -28 6  9  o 21.79971 2.024883  69.17374       12.19181 24.81748      -126.1 70.74510       18.30192 67.92016       16.34689 21.46867 3.144476 21.20674 2.829537 0.2619286      4.230131 0.06 
1 1 1 -28 6  10 o 27.29630 2.376464  109.9663       17.94318 15.79396      125.0  0.000000       0.000000 109.9663       17.94318 ?        ?        27.29630 2.376464 ?              ?        0.05 
1 1 1 -28 6  11 o 6.992992 3.034900  0.1533083      10.99345 11.50837      -58.7  -17.98192      28.61393 3.293800       11.90734 9.186886 4.325251 7.734223 3.250796 1.452662       5.410682 0.01 
1 1 1 -28 6  12 o 35.30449 1.539501  178.6454       15.14870 4.591003      40.8   159.6020       21.97790 195.8815       20.90904 32.76294 2.418040 36.61630 2.052059 -3.853363      3.171414 0.02 
1 1 1 -28 6  13 o 24.97017 1.742403  90.44797       12.07945 7.166279      106.1  93.54116       18.15511 87.99096       16.18072 24.80457 2.661292 24.21699 2.424027 0.5875854      3.599776 0.03 
1 1 1 -28 6  14 o 9.957808 3.140043  15.73159       9.760646 17.61007      -64.1  0.2554133      15.91378 25.06464       12.35814 8.095614 3.578119 12.29830 3.454791 -4.202687      4.973783 0.03 
1 1 1 -28 6  15 o 8.049356 3.499167  2.495786       14.66454 9.157858      42.5   2.495786       14.66454 0.000000       0.000000 8.049356 3.499167 ?        ?        ?              ?        0.01 
1 1 1 -28 6  16 o 15.27136 2.498231  36.29746       10.29090 18.37284      134.3  43.82229       15.44096 30.28406       13.80340 16.04144 3.540224 13.20878 3.629148 2.832662       5.069901 0.05 
1 1 1 -28 6  17 o 17.21901 2.534421  46.54527       11.82828 9.511232      -90.3  46.49549       15.42689 46.61627       18.42501 16.46120 3.464172 15.83700 4.124093 0.6241980      5.385966 0.03 
1 1 1 -28 6  18 o 7.530393 3.046306  6.603486       9.935142 10.70275      9.3    -10.43751      13.04115 30.17358       15.33730 6.043399 2.867489 12.63340 3.929244 -6.589999      4.864304 0.01 
1 1 1 -28 6  19 o 9.488859 3.428698  15.54444       11.65975 4.799271      13.8   -0.4279682     16.31079 32.23607       16.67397 7.637949 3.477432 12.67806 4.115292 -5.040114      5.387779 0.01 
1 1 1 -28 6  20 o 8.456203 3.201037  11.62147       10.37506 4.907115      178.3  14.90061       13.40687 6.726034       16.38112 9.264435 3.604745 8.309359 3.653072 0.9550762      5.132166 0.01 
1 1 1 -28 6  21 o 9.822423 3.742094  19.05567       14.23419 7.052197      40.8   25.36108       23.18894 15.24339       18.03088 10.51173 4.482383 9.273593 3.953427 1.238132       5.976733 0.02 
1 1 1 -28 6  22 o 6.895576 2.752432  6.706457       7.996208 6.411699      -147.9 9.432338       13.64281 5.280027       9.869055 8.019734 3.429432 6.904839 2.933556 1.114895       4.512954 0.01 
1 1 1 -28 6  23 o 10.05460 3.770307  22.81945       14.31785 6.185336      160.0  37.98433       21.77721 11.27308       19.00227 11.43639 4.549759 8.402439 3.796729 3.033955       5.925830 0.02 
1 1 1 -28 6  24 o 9.170941 4.107822  22.36282       21.70075 5.038436      -91.2  22.36282       21.70075 0.000000       0.000000 9.170941 4.107822 ?        ?        ?              ?        0.01 
1 1 1 -28 6  25 o 5.639329 2.736055  -9.342176      13.46508 4.272147      -137.7 -10.43089      19.86117 -8.416136      18.31738 6.499708 3.189732 6.429602 3.135612 0.7010603E-01  4.472857 0.01 
1 1 1 -28 7  1  o 12.88232 3.172928  25.74012       11.34363 3.789742      -61.0  20.85414       14.74382 32.82809       17.75804 11.69663 3.873919 14.25417 4.185199 -2.557535      5.702907 0.00 
1 1 1 -28 7  2  o 8.612155 3.191861  9.284442       10.20290 18.92309      42.6   -6.332632      13.01116 34.22218       16.44163 6.810232 3.102621 14.58905 3.941336 -7.778815      5.016013 0.01 
1 1 1 -28 7  3  o 12.47677 3.922791  24.47479       15.24413 14.11111      138.8  -19.13539      42.43244 30.93746       16.33466 11.42846 5.344275 13.87232 3.997048 -2.443851      6.673655 0.01 
1 1 1 -28 7  4  o 6.719752 3.042634  -5.177017      12.27807 26.37897      -102.2 -5.177017      12.27807 0.000000       0.000000 6.719752 3.042634 ?        ?        ?              ?        0.01 
1 1 1 -28 7  5  o 15.74512 2.668816  37.32923       11.32133 12.26891      73.3   38.72509       15.03563 35.50169       17.20412 15.66880 3.520668 14.78488 4.047385 0.8839264      5.364367 0.02 
1 1 1 -28 7  6  o 10.98817 3.040548  18.66533       9.650465 7.398510      128.0  25.61957       13.77134 11.95513       13.52756 12.69837 3.673474 9.697379 3.658663 3.000987       5.184615 0.01 
1 1 1 -28 7  7  o 11.23979 3.218322  19.67965       10.62152 19.04505      169.1  12.10316       13.93804 30.17358       16.40352 9.768126 3.707308 13.62490 4.028244 -3.856777      5.474566 0.02 
1 1 1 -28 7  8  o 11.20052 3.187238  19.59747       10.44909 1.936316      -69.5  -5.196348      16.09709 37.65268       13.73653 7.724886 3.492145 15.49145 3.276272 -7.766560      4.788427 0.00 
1 1 1 -28 7  9  o 10.13746 3.091712  15.82409       9.552293 13.65831      -3.1   16.91939       15.18479 15.10678       12.28830 10.78236 3.910490 10.13404 3.533879 0.6483202      5.270696 0.02 
1 1 1 -28 7  10 f 12.85539 2.862033  25.69093       10.01520 5.038000      -126.7 23.66163       15.89866 27.02599       12.89549 12.12376 4.023032 12.95258 3.486761 -0.8288288     5.323748 0.01 
1 1 1 -28 7  11 o 10.23103 3.150091  16.34189       9.886581 15.66399      68.4   6.320442       15.29262 23.53806       12.95888 8.904202 3.709076 12.04871 3.584975 -3.144508      5.158419 0.02 
1 1 1 -28 7  12 o 14.29297 3.296249  32.93397       12.89423 20.23010      -8.9   51.12321       33.21636 29.70670       13.99144 16.02292 5.787446 13.39733 3.642786 2.625586       6.838452 0.04 
1 1 1 -28 7  13 o 17.04437 2.341754  43.84529       10.85703 9.533516      152.5  45.69381       17.35380 42.65643       13.91710 16.44536 3.845959 16.33415 3.163898 0.1112099      4.980126 0.02 
1 1 1 -28 7  14 o 29.86006 2.013482  131.5940       16.69947 12.73792      -117.3 124.9200       19.91693 147.3922       30.64294 28.67088 2.511742 29.74709 3.771680 -1.076212      4.531491 0.06 
1 1 1 -28 7  15 o 22.27538 2.125540  74.32744       13.06813 0.8694652     -145.1 86.14910       17.88484 60.78638       19.14133 23.45668 2.783210 18.84568 3.767169 4.611002       4.683783 0.00 
1 1 1 -28 7  16 o 18.78185 2.277862  53.89756       11.70898 9.285171      119.8  48.92164       15.19632 61.16833       18.36925 17.12527 3.295681 18.90077 3.610181 -1.775497      4.888243 0.03 
1 1 1 -28 7  17 o 17.91641 2.410836  50.07487       11.76186 7.023709      -21.2  56.64536       15.33817 40.69613       18.32512 18.50538 3.074479 14.52244 4.248083 3.982937       5.243913 0.02 
1 1 1 -28 7  18 o 8.762047 3.342104  11.89391       11.36247 10.79486      -55.1  27.86281       16.94020 -1.165884      15.31966 11.92304 4.149742 7.444791 3.381910 4.478247       5.353286 0.02 
1 1 1 -28 7  19 o 9.984324 3.213750  17.60909       10.18191 4.450741      56.4   28.90064       13.58931 3.156767       15.37409 12.36189 3.669406 7.834577 3.486828 4.527317       5.061868 0.01 
1 1 1 -28 7  20 o 8.979772 3.268175  14.14183       10.61882 15.17414      150.0  9.660973       13.34801 21.86629       17.52549 8.300226 3.461966 10.38159 4.096946 -2.081367      5.363784 0.03 
1 1 1 -28 7  21 o 11.62580 3.265351  25.55785       11.04094 5.093724      46.4   16.19048       14.33351 39.22565       17.31383 9.236418 3.685675 13.23758 4.183106 -4.001166      5.575175 0.01 
1 1 1 -28 7  22 o 12.89942 3.915884  36.58422       15.34775 1.099836      -145.6 21.33157       24.55148 46.36800       19.66339 9.653464 4.342940 13.59458 4.472548 -3.941113      6.234165 0.00 
1 1 1 -28 7  23 o 11.06920 3.964149  29.60419       15.54570 5.530958      -142.7 26.16316       22.86788 32.56073       21.19697 9.797916 4.311526 10.66028 4.396919 -0.8623638     6.158097 0.02 
1 1 1 -28 7  24 o 7.629377 3.381399  9.419382       14.30815 2.991704      150.0  7.936797       22.35567 10.44808       18.62178 7.926291 3.758991 7.955543 3.657040 -0.2925205E-01 5.244421 0.01 
1 1 1 -28 7  25 o 7.783863 3.442743  11.91608       14.75733 1.705190      -115.3 5.389230       22.03370 17.22567       19.87315 7.536520 3.617098 8.370448 3.821495 -0.8339286     5.261865 0.00 
1 1 1 -28 8  1  o 12.82861 3.097396  25.50839       10.97480 33.78570      -0.5   21.99997       14.10082 30.89927       17.47910 11.89682 3.777008 13.82754 4.175003 -1.930726      5.629959 0.03 
1 1 1 -28 8  2  o 7.773811 3.063371  5.933148       9.785545 8.754549      -11.0  -7.258845      12.45892 27.17532       15.80973 6.528105 2.997348 13.04278 3.977417 -6.514674      4.980355 0.00 
1 1 1 -28 8  3  o 13.42313 3.874516  28.95136       15.33573 8.016659      -43.1  28.95136       15.33573 0.000000       0.000000 13.42313 3.874516 ?        ?        ?              ?        0.01 
1 1 1 -28 8  4  o 23.36131 2.908906  82.27502       18.57603 4.822685      142.0  114.5450       42.32182 74.57457       20.67392 24.80099 6.140617 21.88104 3.499645 2.919947       7.067863 0.01 
1 1 1 -28 8  5  o 23.61615 2.087101  81.18418       13.62934 17.19788      82.6   84.37618       17.78085 76.63706       21.22214 23.75064 2.729113 22.13592 3.551544 1.614719       4.479009 0.04 
1 1 1 -28 8  6  o 6.251968 2.751141  -1.452857      9.310799 10.14667      -121.4 -4.908229      12.17112 3.422218       14.45685 6.691114 3.029541 8.411087 3.561028 -1.719973      4.675365 0.01 
1 1 1 -28 8  7  o 25.98224 2.071872  98.31857       14.91559 16.31751      -30.0  84.04678       20.30616 115.0415       21.98089 23.37069 3.193328 27.60571 2.892852 -4.235014      4.308820 0.05 
1 1 1 -28 8  8  o 35.51197 1.731128  181.2921       17.12396 11.95508      -7.1   180.8817       22.61490 181.8435       26.21610 35.08160 2.320340 34.86308 2.712820 0.2185211      3.569786 0.05 
1 1 1 -28 8  9  o 20.73420 1.981160  62.77909       11.33733 23.38886      159.9  55.43328       17.27668 68.33485       15.02491 18.69690 3.433849 21.33576 2.572386 -2.638857      4.290512 0.06 
1 1 1 -28 8  10 o 27.26434 1.704118  107.2443       12.91601 19.19344      -37.5  113.8898       20.33643 102.7512       16.72158 27.47520 2.683416 26.34989 2.294218 1.125313       3.530462 0.06 
1 1 1 -28 8  11 o 9.626214 3.202381  14.15305       10.07244 6.816564      161.7  11.20516       15.15564 16.48522       13.48027 9.607893 3.804146 10.41220 3.695464 -0.8043032     5.303582 0.01 
1 1 1 -28 8  12 o 11.83864 3.275398  22.75776       11.19975 4.021521      -146.9 39.31443       15.12252 2.644962       16.66763 15.42478 3.578479 8.581177 3.730429 6.843601       5.169295 0.01 
1 1 1 -28 8  13 o 7.070351 3.163165  -2.126318      12.82634 8.472140      36.1   -37.71697      30.31281 5.635584       14.15606 8.176340 3.997447 8.442106 3.546172 -0.2657661     5.343680 0.01 
1 1 1 -28 8  14 o 15.16986 3.542409  38.80160       14.74029 20.24564      -171.7 8.652942       29.60839 48.73605       16.99624 10.78443 4.816685 16.93179 3.696750 -6.147361      6.071772 0.05 
1 1 1 -28 8  15 o 9.906218 3.222097  16.02944       10.21865 10.18474      -26.8  2.492101       13.91548 31.87323       15.05431 7.817846 3.403455 13.41306 3.828549 -5.595218      5.122626 0.02 
1 1 1 -28 8  16 o 7.814976 3.113677  7.379781       10.21419 4.707150      -24.8  12.31184       13.49759 0.7705720      15.62488 9.200562 3.606166 7.858104 3.505081 1.342458       5.028919 0.01 
1 1 1 -28 8  17 o 8.638323 3.171910  11.61006       10.03580 4.807021      114.1  24.42692       13.00209 -7.279852      15.78473 11.63118 3.617809 6.989767 3.265649 4.641414       4.873705 0.01 
1 1 1 -28 8  18 o 7.214110 3.011273  5.042851       10.11029 7.032395      -30.0  -2.672881      13.22048 15.91179       15.69106 6.808487 3.111628 9.733051 3.865291 -2.924564      4.962127 0.01 
1 1 1 -28 8  19 o 10.01404 3.262853  18.00714       10.47639 4.177299      160.0  13.29898       14.07688 23.85240       15.68494 9.052529 3.638793 10.95284 3.974077 -1.900311      5.388330 0.01 
1 1 1 -28 8  20 o 5.822091 2.666975  -2.573644      9.786489 3.362375      59.5   3.649775       12.82114 -11.26162      15.14857 7.298234 3.219288 6.268877 3.006194 1.029358       4.404659 0.00 
1 1 1 -28 8  21 o 8.129339 3.485511  9.471997       14.16110 4.362675      -146.1 -12.23749      21.53546 26.01039       18.79645 7.160497 3.470809 10.56091 4.218491 -3.400410      5.462800 0.01 
1 1 1 -28 8  22 o 12.24974 3.890808  33.53600       14.96190 6.330523      -159.3 24.53990       23.46076 39.70308       19.42472 9.871264 4.354506 12.33613 4.429605 -2.464868      6.211532 0.02 
1 1 1 -28 8  23 o 6.147431 2.924230  -5.372115      13.73329 9.174682      19.8   13.67741       23.40165 -15.37897      16.96107 8.577332 3.997036 6.024140 2.954573 2.553192       4.970493 0.01 
1 1 1 -28 8  24 o 6.044705 2.889172  -5.286036      13.74316 6.795825      164.6  0.1059322      22.88292 -8.328289      17.18840 7.424568 3.593779 6.353710 3.084661 1.070858       4.736073 0.01 
1 1 1 -28 9  1  o 26.11952 2.821317  102.1700       20.26232 2.825109      111.8  102.1700       20.26232 0.000000       0.000000 26.11952 2.821317 ?        ?        ?              ?        0.01 
1 1 1 -28 9  2  o 12.07109 3.157128  22.74514       10.76683 7.847058      -77.7  9.749121       13.48858 45.56592       17.87418 9.267390 3.612922 16.80395 3.884868 -7.536555      5.305225 0.01 
1 1 1 -28 9  3  o 20.08276 2.452547  59.82420       13.47590 11.39370      32.9   64.51034       17.49877 52.99473       21.12485 20.49538 3.157127 17.88683 4.283741 2.608547       5.321455 0.02 
1 1 1 -28 9  4  o 16.25065 2.634521  39.84426       11.55223 21.72437      155.5  34.90715       14.37937 48.83154       19.40069 14.79183 3.528901 17.23548 4.090595 -2.443645      5.402417 0.03 
1 1 1 -28 9  5  o 13.75404 4.043125  31.05400       16.56454 7.718823      -56.1  42.18571       38.07245 28.45483       18.39702 15.53064 6.065508 13.19347 4.325366 2.337173       7.449777 0.01 
1 1 1 -28 9  6  f 12.36964 3.141647  24.07183       10.87631 5.921728      -67.7  33.73333       14.47497 11.54426       16.48272 14.47276 3.595750 9.997941 3.964456 4.474820       5.352226 0.01 
1 1 1 -28 9  7  f 8.867658 3.186908  10.83111       10.05702 21.94043      57.6   10.46597       13.16008 11.34374       15.59294 9.271597 3.581301 9.806876 3.866220 -0.5352793     5.270045 0.02 
1 1 1 -28 9  8  o 15.97712 2.735980  39.04990       11.77400 15.26871      -134.6 41.99016       16.06235 35.63538       17.30941 16.07745 3.658469 14.57588 4.086607 1.501575       5.484957 0.03 
1 1 1 -28 9  9  f 12.99425 3.201282  26.94431       11.54516 10.69293      -152.8 17.51536       15.52363 38.61454       17.27035 10.82415 3.949682 15.15209 4.015568 -4.327936      5.632475 0.02 
1 1 1 -28 9  10 o 17.02141 2.563989  44.06806       11.81520 9.159925      84.3   48.71700       16.57366 39.26384       16.84816 17.31666 3.545115 15.26828 3.927371 2.048378       5.290754 0.02 
1 1 1 -28 9  11 o 10.63353 3.894561  17.25943       15.11441 9.220243      38.4   17.25943       15.11441 0.000000       0.000000 10.63353 3.894561 ?        ?        ?              ?        0.01 
1 1 1 -28 9  12 o 11.51296 3.343633  21.74148       11.38892 23.62467      -98.5  18.29718       16.21656 25.09372       15.99839 10.83122 4.022210 12.13983 4.035855 -1.308611      5.697921 0.04 
1 1 1 -28 9  13 o 9.044662 3.295666  12.02093       10.80271 14.79707      76.1   1.037252       15.66499 21.98088       14.91711 8.078472 3.561159 11.41273 3.897351 -3.334259      5.279318 0.02 
1 1 1 -28 9  14 o 15.24473 3.612620  39.83424       15.15005 12.36250      179.6  56.35584       32.30744 35.17704       17.15295 15.80736 5.707965 13.91838 4.120319 1.888984       7.039737 0.03 
1 1 1 -28 9  15 f 11.10845 4.055075  21.63713       16.36559 16.16901      -4.5   0.000000       0.000000 21.63713       16.36559 ?        ?        11.10845 4.055075 ?              ?        0.03 
1 1 1 -28 9  16 o 9.648623 3.223255  15.54601       10.20221 2.476488      -91.1  12.55601       13.76325 19.19269       15.19965 9.210936 3.631993 10.50342 3.895261 -1.292487      5.325827 0.00 
1 1 1 -28 9  17 o 4.856130 2.334121  -10.88402      9.252868 2.582986      -142.4 -8.636682      12.57222 -13.53992      13.66733 6.068790 2.860240 5.933722 2.848090 0.1350675      4.036408 0.00 
1 1 1 -28 9  18 f 5.996404 2.699983  -1.442671      9.512134 10.92076      144.3  -8.752424      12.20525 9.865614       15.18076 5.907732 2.794535 8.696373 3.663754 -2.788641      4.607876 0.01 
1 1 1 -28 9  19 o 15.59052 2.781831  40.97289       11.67265 7.308369      -39.5  48.75206       15.63128 31.16663       17.55008 16.18037 3.555061 12.01240 4.220747 4.167973       5.518438 0.03 
1 1 1 -28 9  20 o 9.590212 4.257725  16.99269       22.78182 4.069659      73.5   16.99269       22.78182 0.000000       0.000000 9.590212 4.257725 ?        ?        ?              ?        0.01 
1 1 1 -28 9  21 o 9.738334 3.724443  19.79836       14.13545 8.147774      -65.3  37.73607       23.52401 9.661274       17.68416 11.57604 4.685847 8.370413 3.731557 3.205625       5.990132 0.02 
1 1 1 -28 9  22 o 5.585823 2.707475  -11.78615      13.10257 7.205747      52.1   -28.93226      22.34357 -2.799649      16.17578 6.296308 3.140635 6.848099 3.232657 -0.5517917     4.507068 0.01 
1 1 1 -28 9  23 o 8.814494 3.603921  17.25211       14.08123 8.521713      84.8   10.13488       24.16462 20.91143       17.32707 8.239807 3.907803 9.197657 3.896488 -0.9578495     5.518473 0.02 
1 1 1 -28 9  24 o 5.874387 2.833440  -7.475506      13.91853 3.632657      -42.9  -21.33157      23.66292 -0.1455970     17.21066 6.460854 3.224169 6.875629 3.271461 -0.4147749     4.593226 0.00 
1 1 1 -28 10 1  o 9.897713 3.300234  14.57800       10.69618 28.02686      -89.1  13.33558       13.66174 16.54581       17.19340 9.950378 3.692424 10.96364 4.127261 -1.013262      5.537894 0.02 
1 1 1 -28 10 2  o 13.22234 3.112075  27.34107       11.30418 8.081271      -72.9  29.40969       14.80000 24.44442       17.51341 13.48542 3.778039 12.42041 4.223276 1.065008       5.666537 0.01 
1 1 1 -28 10 3  o 15.81050 2.849536  38.25313       12.12431 9.034018      157.7  35.15795       15.30664 43.46523       19.86294 14.74513 3.717149 16.09286 4.325316 -1.347730      5.703118 0.01 
1 1 1 -28 10 4  o 8.044216 3.122127  7.167439       10.03770 6.633162      28.3   3.374475       12.65948 13.58957       16.47275 7.956238 3.348464 10.32940 4.002200 -2.373167      5.218219 0.00 
1 1 1 -28 10 5  o 17.56543 2.462209  46.21666       11.75216 8.986721      -91.0  44.42739       14.60753 49.49995       19.78761 16.83274 3.223412 17.21325 4.160957 -0.3805161     5.263454 0.02 
1 1 1 -28 10 6  o 11.48056 3.160142  20.84404       10.45528 16.90737      78.0   9.183173       13.07778 41.49821       17.40495 8.997443 3.542670 15.81498 3.950811 -6.817533      5.306545 0.02 
1 1 1 -28 10 7  o 14.67478 3.882026  35.78890       16.15938 11.96625      -77.4  56.12667       36.76275 30.91837       17.99057 16.78184 6.084835 13.52942 4.262599 3.252418       7.429331 0.02 
1 1 1 -28 10 8  o 6.354289 2.806265  -1.429034      9.770091 17.62901      -133.6 0.7543688      13.19679 -4.077252      14.53376 7.633611 3.318927 7.366358 3.325262 0.2672524      4.698153 0.01 
1 1 1 -28 10 9  o 7.016153 2.979438  2.020741       10.17194 19.18757      93.0   4.667184       13.91441 -1.016926      14.90746 8.337523 3.509812 7.791528 3.452469 0.5459943      4.923243 0.01 
1 1 1 -28 10 10 o 10.08737 3.805835  14.61483       14.63783 12.69639      -82.2  14.61483       14.63783 0.000000       0.000000 10.08737 3.805835 ?        ?        ?              ?        0.02 
1 1 1 -28 10 11 o 11.89833 3.182126  23.03714       10.78361 10.36702      114.7  21.18153       14.97385 25.03643       15.54271 11.33395 3.903654 12.13527 3.975532 -0.8013182     5.571658 0.02 
1 1 1 -28 10 12 o 12.33936 3.260508  25.14729       11.40758 9.751272      -33.3  16.55663       15.92425 34.20309       16.34968 10.41725 3.960558 13.94934 3.992528 -3.532086      5.623726 0.02 
1 1 1 -28 10 13 o 6.069957 2.752942  -3.431820      10.10139 12.48766      -119.4 -6.996789      13.75809 0.7375339      14.87868 6.694893 3.100908 7.822608 3.458516 -1.127715      4.645101 0.01 
1 1 1 -28 10 14 o 8.756538 3.340945  10.94394       11.35664 15.06352      71.4   29.71524       16.86798 -4.619613      15.35926 12.69763 4.140419 7.269725 3.334203 5.427902       5.316012 0.02 
1 1 1 -28 10 15 o 16.87184 3.320391  48.20089       15.09414 16.21210      -118.0 33.03815       29.18142 53.73952       17.63677 12.59525 5.173221 17.44001 3.732342 -4.844757      6.379075 0.05 
1 1 1 -28 10 16 o 13.15710 3.629261  31.33364       13.77349 8.363209      142.9  7.940616       26.63243 39.87495       16.09274 9.854947 4.469758 14.66277 3.871746 -4.807819      5.913472 0.02 
1 1 1 -28 10 17 o 10.18994 3.258000  18.23102       10.47688 8.293413      -12.1  17.00463       14.13242 19.72741       15.61074 9.863525 3.735471 10.38179 3.927294 -0.5182686     5.420090 0.02 
1 1 1 -28 10 18 o 8.265591 3.404061  9.408178       12.67948 6.711062      -141.7 -9.781586      23.49610 17.29251       15.06065 7.888343 3.772362 9.761688 3.814189 -1.873345      5.364583 0.01 
1 1 1 -28 10 19 o 16.72538 5.272990  73.86797       27.52596 5.126257      -7.0   73.86797       27.52596 0.000000       0.000000 16.72538 5.272990 ?        ?        ?              ?        0.02 
1 1 1 -28 10 20 o 5.067309 2.494746  -18.69881      12.46631 6.302365      -66.1  3.817530       23.77927 -27.23261      14.63932 8.453251 3.968259 5.124037 2.553715 3.329214       4.718955 0.01 
1 1 1 -28 10 21 o 7.687576 3.371844  7.311326       13.88228 7.944917      70.5   -22.53470      23.92602 22.45831       17.04473 6.849566 3.387814 9.920711 3.998338 -3.071145      5.240610 0.01 
1 1 1 -28 10 22 o 7.227766 3.268553  4.750924       14.11629 6.795722      124.7  -2.324129      25.56380 7.854679       16.93184 7.754724 3.764147 7.823036 3.554392 -0.6831217E-01 5.177113 0.01 
1 1 1 -28 10 23 o 8.878134 3.662548  18.25979       14.71136 3.145235      -56.6  18.50519       24.83081 18.12706       18.26145 8.736550 4.086361 8.748424 3.851174 -0.1187325E-01 5.615149 0.01 
1 1 1 -28 11 1  o 7.178127 3.012281  2.525175       10.19894 8.007215      58.1   -14.90727      12.92418 31.30031       16.60475 5.892458 2.812382 13.77937 4.047346 -7.886912      4.928539 0.00 
1 1 1 -28 11 2  o 22.41471 2.286621  74.14436       14.11949 7.536621      157.9  80.51379       19.00917 66.30548       21.08821 22.91772 3.044003 20.23085 3.871904 2.686871       4.925200 0.02 
1 1 1 -28 11 3  o 14.56413 2.980699  32.98706       11.71974 13.12539      -105.1 17.64008       14.93116 57.61626       18.91504 10.87298 3.886026 18.91301 3.712211 -8.040030      5.374171 0.02 
1 1 1 -28 11 4  o 25.16760 1.947494  92.11709       13.58748 13.48720      -59.5  76.46136       16.73211 122.4321       23.28324 22.50073 2.716518 28.32439 2.987131 -5.823658      4.037625 0.04 
1 1 1 -28 11 5  o 7.435719 2.970887  5.219520       9.324858 21.56630      40.7   4.109328       11.32948 7.551033       16.41837 7.718080 3.201840 9.311076 3.857819 -1.592997      5.013437 0.01 
1 1 1 -28 11 6  o 9.813214 3.186961  14.78249       9.999095 11.21154      177.3  14.66602       12.50063 14.98939       16.66099 9.978024 3.556855 10.48057 4.034526 -0.5025511     5.378533 0.01 
1 1 1 -28 11 7  o 14.39742 2.829685  32.26413       10.97635 11.99672      -48.3  31.40673       13.92995 33.66837       17.82695 13.82735 3.578478 14.00936 4.213354 -0.1820164     5.527916 0.02 
1 1 1 -28 11 8  o 13.17740 5.661181  24.82636       37.49693 4.653886      177.0  24.82636       37.49693 0.000000       0.000000 13.17740 5.661181 ?        ?        ?              ?        0.01 
1 1 1 -28 11 9  o 13.38599 2.991088  28.54649       10.90430 21.72821      105.6  28.21781       14.52872 28.97045       16.50089 12.92935 3.782666 12.98008 4.081325 -0.5073833E-01 5.564691 0.04 
1 1 1 -28 11 10 o 8.220183 3.116199  8.796843       9.840833 17.05616      -86.5  13.76290       13.50020 3.166316       14.37504 9.740785 3.659294 8.130921 3.499330 1.609863       5.063175 0.02 
1 1 1 -28 11 11 f 23.78766 2.079574  84.15172       13.68208 18.14665      -2.9   71.44217       18.52098 99.42002       20.29991 21.02176 3.258852 25.14152 2.945754 -4.119761      4.392901 0.06 
1 1 1 -28 11 12 o 14.58698 2.995368  34.41462       11.79847 19.12356      169.1  40.42383       15.89526 27.04164       17.60681 15.27613 3.751998 12.28637 4.232915 2.989760       5.656418 0.04 
1 1 1 -28 11 13 o 5.729170 2.610476  -3.691950      9.214945 9.920300      -59.5  -17.99270      12.46166 13.56283       13.68835 5.361761 2.608436 9.534191 3.660357 -4.172430      4.494681 0.01 
1 1 1 -28 11 14 o 7.216673 3.004203  4.451517       10.02319 15.16502      54.2   1.647518       13.72484 7.656067       14.67242 7.590528 3.340184 8.594437 3.610221 -1.003908      4.918386 0.02 
1 1 1 -28 11 15 o 10.95424 3.220686  20.64360       10.51013 18.43169      -132.3 21.55653       14.19672 19.53644       15.63419 10.94633 3.799519 10.54220 3.942551 0.4041300      5.475404 0.03 
1 1 1 -28 11 16 o 8.122499 3.159191  9.422866       10.29430 15.78989      122.0  4.203178       14.13633 15.31595       15.02055 7.852957 3.424370 9.640059 3.796395 -1.787102      5.112624 0.02 
1 1 1 -28 11 17 o 6.858962 3.100945  -0.7294365     12.69568 11.05279      -22.2  19.47914       25.49562 -7.392526      14.63981 10.43085 4.572449 6.597760 3.102381 3.833090       5.525582 0.01 
1 1 1 -28 11 18 o 7.777614 3.722961  -8.935580      23.00326 2.356262      -178.5 -8.935580      23.00326 0.000000       0.000000 7.777614 3.722961 ?        ?        ?              ?        0.00 
1 1 1 -28 11 19 o 8.607391 3.541941  12.22619       13.71277 10.83548      -3.0   -2.201907      25.57035 18.05067       16.24654 8.313043 3.964411 9.601928 3.891463 -1.288885      5.555181 0.02 
1 1 1 -28 11 20 o 4.575197 2.284307  -24.52183      11.94260 4.147315      -171.2 -61.41660      23.60234 -11.82499      13.84588 5.574733 2.833728 5.836671 2.817919 -0.2619376     3.996334 0.00 
1 1 1 -28 11 21 o 9.788118 4.047625  23.03122       18.02562 5.612839      147.4  0.000000       0.000000 23.03122       18.02562 ?        ?        9.788118 4.047625 ?              ?        0.01 
1 1 1 -28 11 22 o 10.05099 3.836634  24.65854       14.98110 6.424018      -24.4  13.34512       25.75934 30.44094       18.41585 8.547842 4.048245 10.49861 4.181543 -1.950766      5.820103 0.02 
1 1 1 -28 11 23 o 5.224320 2.578306  -16.75928      13.59232 5.226327      -66.3  -23.50865      23.93262 -13.54564      16.51418 6.448450 3.221748 5.939161 2.913406 0.5092883      4.343684 0.01 
1 1 1 -28 12 1  o 27.75478 2.113716  112.6487       16.26734 8.000990      -146.3 105.2256       21.60073 122.3749       24.72559 26.24013 3.000269 28.15646 3.199786 -1.916327      4.386370 0.02 
1 1 1 -28 12 2  o 6.544634 2.852464  -0.3903241     9.798554 12.98433      -173.9 5.121869       12.37847 -9.640266      16.03520 8.141048 3.359162 7.211751 3.342874 0.9292970      4.739069 0.01 
1 1 1 -28 12 3  o 7.730803 3.107494  5.593578       10.26622 10.14709      -63.8  21.90449       13.48542 -16.88956      15.83266 11.66643 3.692424 6.533143 3.116682 5.133283       4.831945 0.01 
1 1 1 -28 12 4  o 5.633408 2.601942  -6.265382      9.587048 2.627704      -6.1   -2.383331      12.29794 -12.27950      15.30692 6.980936 3.111991 6.760937 3.176967 0.2199993      4.447202 0.00 
1 1 1 -28 12 5  o 8.377192 3.079396  9.391073       9.463091 14.26253      95.2   4.337137       11.65007 19.19269       16.22417 7.803504 3.242871 11.15999 4.042862 -3.356485      5.182755 0.01 
1 1 1 -28 12 6  o 11.02339 3.217999  19.41891       10.52492 15.50294      -71.3  24.60575       13.05755 9.798774       17.78281 12.24757 3.586827 9.771996 4.028582 2.475572       5.393960 0.02 
1 1 1 -28 12 7  o 6.841727 3.002509  -0.4998931     11.02140 14.93983      -178.1 -0.4998931     11.02140 0.000000       0.000000 6.841727 3.002509 ?        ?        ?              ?        0.01 
1 1 1 -28 12 8  f 16.70022 2.584307  42.79229       11.66897 10.43285      103.3  31.20852       14.47414 64.30028       19.72275 13.61460 3.706433 19.69511 3.720566 -6.080513      5.251691 0.02 
1 1 1 -28 12 9  f 19.33324 3.341662  60.56273       17.39733 8.358338      -14.9  42.37669       33.56859 67.24124       20.34247 14.50871 5.686920 20.02746 3.773921 -5.518743      6.825214 0.02 
1 1 1 -28 12 10 o 12.04766 3.231133  23.93023       11.09909 8.203555      -120.6 12.17221       14.74910 39.28294       16.85353 9.535249 3.759837 14.97819 3.965575 -5.442937      5.464628 0.01 
1 1 1 -28 12 11 o 15.54712 3.045499  39.11873       12.75533 6.540934      73.3   48.46869       17.94114 29.56247       18.13800 16.63182 3.924711 12.75350 4.298171 3.878319       5.820449 0.01 
1 1 1 -28 12 12 o 6.875938 2.917092  2.681026       9.734772 5.969424      -161.7 2.940903       13.38343 2.389060       14.18566 7.759490 3.358123 7.849144 3.426384 -0.8965397E-01 4.797614 0.01 
1 1 1 -28 12 13 o 8.182774 3.139194  9.182812       10.06284 3.393818      40.8   4.575673       13.68214 14.61127       14.85171 7.994370 3.426821 9.754249 3.794386 -1.759879      5.112775 0.00 
1 1 1 -28 12 14 o 16.09620 2.727185  41.71259       11.82703 7.287371      175.1  33.80504       15.47369 52.82286       18.34151 13.51858 3.888791 16.99287 3.940075 -3.474296      5.535963 0.02 
1 1 1 -28 12 15 o 6.747825 3.066674  -2.260720      12.61425 9.550710      111.6  -16.46752      28.07413 1.332985       14.11983 8.340700 4.023305 7.500906 3.339748 0.8397942      5.228853 0.01 
1 1 1 -28 12 16 o 13.58763 5.267297  47.83849       28.54372 7.649924      -25.2  47.83849       28.54372 0.000000       0.000000 13.58763 5.267297 ?        ?        ?              ?        0.02 
1 1 1 -28 12 17 o 13.31728 3.687454  34.18138       14.18861 4.206510      -123.2 51.75341       28.58335 28.43573       16.34450 13.66281 5.277849 11.69108 4.075681 1.971734       6.668348 0.01 
1 1 1 -28 12 18 o 9.781693 3.648452  18.44531       13.37091 3.122771      -173.7 37.58329       25.74217 11.37429       15.64726 11.87721 4.866388 8.677488 3.690513 3.199721       6.107505 0.01 
1 1 1 -28 12 19 o 8.451249 3.531425  11.64007       13.92670 1.442777      -89.0  -48.65967      25.79195 36.45655       16.54613 6.285293 3.167877 12.79890 4.094564 -6.513604      5.176959 0.00 
1 1 1 -28 12 20 o 8.073735 3.565799  9.172385       15.77627 5.778702      143.4  0.000000       0.000000 9.172385       15.77627 ?        ?        8.073735 3.565799 ?              ?        0.01 
1 1 1 -28 12 21 o 6.291365 2.973521  -4.061844      13.76485 7.163974      -43.8  -23.62324      25.60173 3.892009       16.32519 6.823563 3.396903 7.381278 3.404279 -0.5577154     4.809165 0.01 
1 1 1 -28 12 22 o 12.31612 3.987994  37.56151       15.66397 2.185616      101.7  39.49301       27.25941 36.60933       19.13938 10.31796 4.614067 11.18146 4.318948 -0.8634987     6.320042 0.01 
1 1 1 -28 13 1  f 19.50813 4.310371  64.54854       22.86630 8.461948      -59.4  0.000000       0.000000 64.54854       22.86630 ?        ?        19.50813 4.310371 ?              ?        0.01 
1 1 1 -28 13 2  f 16.26791 2.855506  40.90917       12.50535 9.625364      -78.4  34.35586       15.76250 52.03987       20.54262 14.36841 3.849233 17.47053 4.249864 -3.102122      5.733928 0.01 
1 1 1 -28 13 3  o 5.870229 2.670023  -4.356813      9.586580 23.86204      106.0  -5.748257      12.10752 -2.018574      15.69520 6.500373 2.973445 7.872783 3.512205 -1.372410      4.601843 0.01 
1 1 1 -28 13 4  o 20.76354 2.366753  64.58894       13.48498 13.75317      131.3  59.62146       17.74133 71.38533       20.75187 19.26846 3.420851 20.91213 3.686456 -1.643669      5.029133 0.03 
1 1 1 -28 13 5  o 11.13889 3.220997  19.97164       10.58976 16.64919      -80.3  23.90332       13.10443 12.57169       17.97808 12.03425 3.610857 10.15067 4.100896 1.883572       5.464031 0.02 
1 1 1 -28 13 6  o 13.64723 2.929127  29.50840       10.83429 4.259095      -170.6 24.18977       13.23857 40.29509       18.85321 12.06543 3.631346 15.12273 4.273786 -3.057302      5.608201 0.01 
1 1 1 -28 13 7  o 17.22281 2.395732  45.01366       11.21632 5.374728      76.6   61.32923       14.32417 19.15449       18.03332 19.99229 2.628038 11.10227 4.216161 8.890024       4.968159 0.01 
1 1 1 -28 13 8  o 13.59045 2.951108  29.55284       10.88373 13.59876      -168.6 27.81159       13.69187 32.54163       17.93819 12.80931 3.649556 13.50625 4.256536 -0.6969347     5.606903 0.02 
1 1 1 -28 13 9  o 14.40373 2.920367  33.18456       11.34961 26.00612      19.5   37.60458       14.88284 27.04164       17.54531 14.88392 3.615306 12.36863 4.226689 2.515292       5.561954 0.05 
1 1 1 -28 13 10 o 16.29755 2.862387  42.29222       12.55820 4.789453      170.3  45.26036       16.84285 38.57634       18.84533 16.14780 3.797454 14.43725 4.329757 1.710551       5.759120 0.01 
1 1 1 -28 13 11 o 9.769171 3.795686  14.27680       14.84816 8.921922      -121.9 21.21699       32.57781 12.45710       16.68154 11.80736 5.172448 9.655149 3.932044 2.152213       6.497322 0.01 
1 1 1 -28 13 12 o 15.46161 2.852091  38.67031       11.86672 14.80322      86.0   17.47699       15.58059 67.94784       18.31266 10.29808 3.917035 20.08905 3.382792 -9.790974      5.175562 0.04 
1 1 1 -28 13 13 o 12.31341 3.257481  26.12211       11.37787 6.524597      -122.0 23.61129       15.89522 28.76038       16.29364 11.32979 4.013659 12.33169 4.071974 -1.001903      5.717555 0.01 
1 1 1 -28 13 14 o 7.944195 3.420037  5.187591       13.73918 8.408828      -73.9  8.207976       28.88588 4.304509       15.61906 9.979719 4.575387 8.135593 3.572197 1.844126       5.804718 0.01 
1 1 1 -28 13 15 o 11.80292 5.099307  32.27427       30.75532 4.118328      132.8  32.27427       30.75532 0.000000       0.000000 11.80292 5.099307 ?        ?        ?              ?        0.01 
1 1 1 -28 13 16 o 7.018184 3.129114  1.251970       12.43901 13.28958      20.2   -9.466482      26.64283 4.239579       14.06618 8.288374 3.977820 7.696549 3.384342 0.5918245      5.222721 0.02 
1 1 1 -28 13 17 o 8.441879 3.520960  10.48033       13.80629 9.444227      -118.0 -28.83677      28.24706 22.82115       15.82540 7.436338 3.678579 10.55772 3.962813 -3.121382      5.407016 0.02 
1 1 1 -28 13 18 o 10.32469 3.772299  21.93344       14.16733 6.578338      108.7  54.23605       28.28981 11.12030       16.36768 13.32924 5.221830 8.605215 3.718902 4.724027       6.410752 0.01 
1 1 1 -28 13 19 f 8.683834 3.721358  13.30120       16.12716 13.66060      -91.2  0.000000       0.000000 13.30120       16.12716 ?        ?        8.683834 3.721358 ?              ?        0.03 
1 1 1 -28 13 20 o 7.670274 3.360046  8.136213       13.74677 1.363672      88.5   -31.37670      26.47215 22.72567       16.08567 6.707901 3.356902 9.835911 3.911174 -3.128010      5.154228 0.00 
1 1 1 -28 13 21 o 9.189311 3.737031  19.47357       15.04254 4.926719      113.3  31.79684       27.35859 14.13384       18.00904 9.863622 4.495747 8.453867 3.767418 1.409755       5.865592 0.01 
1 1 1 -28 14 2  f 9.332110 3.913323  7.367700       17.19352 16.26797      82.1   0.000000       0.000000 7.367700       17.19352 ?        ?        9.332110 3.913323 ?              ?        0.01 
1 1 1 -28 14 3  o 14.26058 4.296433  35.50169       18.52507 14.66852      76.5   0.000000       0.000000 35.50169       18.52507 ?        ?        14.26058 4.296433 ?              ?        0.02 
1 1 1 -28 14 4  f 8.270671 3.488337  4.673085       13.78679 10.59903      -117.7 4.673085       13.78679 0.000000       0.000000 8.270671 3.488337 ?        ?        ?              ?        0.01 
1 1 1 -28 14 5  o 9.708081 3.227597  14.71057       10.23204 6.630746      -20.9  14.30313       12.86049 15.41335       16.89018 9.808630 3.592455 10.40174 4.046371 -0.5931053     5.410994 0.01 
1 1 1 -28 14 6  o 10.23701 3.258594  16.84058       10.48989 7.008951      -177.8 20.95658       13.30016 10.06613       17.06302 11.23998 3.677288 9.554270 3.943250 1.685712       5.391815 0.01 
1 1 1 -28 14 7  o 6.133955 2.722078  -1.390774      9.301674 11.22453      -113.1 -1.631924      11.48559 -0.9311795     15.85615 6.745607 3.007245 7.886178 3.523355 -1.140570      4.632229 0.01 
1 1 1 -28 14 8  o 18.22635 2.649393  51.72824       13.09661 18.53144      45.4   54.14056       18.26457 49.17529       18.78938 17.74511 3.798643 16.63901 4.074814 1.106096       5.570799 0.05 
1 1 1 -28 14 9  o 8.430696 3.165487  9.981753       10.09962 2.285634      -117.9 13.34424       13.05671 4.972911       15.93574 9.468884 3.589466 8.537704 3.679493 0.9311810      5.140325 0.00 
1 1 1 -28 14 10 o 6.641193 2.885569  1.009352       9.962049 13.02843      -178.0 5.913391       13.18217 -5.521000      15.21172 8.135010 3.419891 7.145318 3.292098 0.9896922      4.746953 0.01 
1 1 1 -28 14 11 o 17.88268 3.365020  54.11635       16.19562 10.29913      -29.8  77.78289       30.32054 44.66835       19.15753 18.72293 5.460849 15.28766 4.303889 3.435265       6.953009 0.03 
1 1 1 -28 14 12 o 8.055410 3.467842  5.024619       14.12537 8.389900      108.1  -12.86769      30.28460 9.999294       15.96875 8.927167 4.272826 9.023545 3.776794 -0.9637833E-01 5.702738 0.01 
1 1 1 -28 14 13 o 9.596010 3.735761  15.05786       14.40521 7.997034      -128.5 -1.379773      28.56635 20.66317       16.68149 9.289769 4.357274 10.64494 4.052088 -1.355173      5.950231 0.01 
1 1 1 -28 14 14 o 10.23314 4.684698  12.88488       30.13428 8.388986      -7.8   12.88488       30.13428 0.000000       0.000000 10.23314 4.684698 ?        ?        ?              ?        0.01 
1 1 1 -28 14 15 o 6.857364 3.126139  -1.583424      13.23672 5.969964      58.1   3.804162       27.25441 -3.246524      15.14254 9.208098 4.298454 7.068798 3.266735 2.139300       5.398913 0.01 
1 1 1 -28 14 16 o 8.230844 3.483850  8.838347       13.83126 10.44657      179.5  16.40640       27.19267 6.197042       16.06457 9.954197 4.515469 8.146811 3.598145 1.807385       5.773743 0.02 
1 1 1 -28 14 17 f 9.066411 3.804151  14.29425       16.26236 5.429942      12.1   0.000000       0.000000 14.29425       16.26236 ?        ?        9.066411 3.804151 ?              ?        0.01 
1 1 1 -28 14 18 o 12.86253 3.761993  34.63389       14.37222 3.200303      -131.8 7.138534       28.86863 43.69439       16.57191 8.888132 4.231272 14.19817 4.004941 -5.310036      5.826080 0.01 
1 1 1 -28 14 19 o 6.702304 3.096462  -0.3630438     13.59065 4.378034      176.0  9.548600       27.60234 -3.534892      15.61454 8.721709 4.147894 6.735371 3.178423 1.986339       5.225648 0.01 
1 1 1 -28 14 20 o 9.878116 3.792900  22.80366       14.69895 2.614404      129.4  3.781245       27.53674 30.38365       17.38257 8.195465 3.960955 10.81329 4.131467 -2.617826      5.723477 0.01 
1 1 1 -28 15 2  o 10.99813 4.240793  18.01821       18.42987 8.975487      165.2  0.000000       0.000000 18.01821       18.42987 ?        ?        10.99813 4.240793 ?              ?        0.01 
1 1 1 -28 15 3  o 6.925775 3.296468  -16.14859      17.50556 17.51530      1.2    0.000000       0.000000 -16.14859      17.50556 ?        ?        6.925775 3.296468 ?              ?        0.01 
1 1 1 -28 15 4  o 10.69485 4.208270  16.56109       18.44298 4.254988      147.6  0.000000       0.000000 16.56109       18.44298 ?        ?        10.69485 4.208270 ?              ?        0.00 
1 1 1 -28 15 5  o 13.05893 4.269628  30.34545       17.93139 7.202339      -114.4 0.000000       0.000000 30.34545       17.93139 ?        ?        13.05893 4.269628 ?              ?        0.01 
1 1 1 -28 15 6  o 7.418556 3.302685  -0.9318318     13.80392 12.87095      110.8  -4.596696      26.17521 0.4801036      16.24683 9.333685 4.306847 8.117859 3.600270 1.215826       5.613455 0.01 
1 1 1 -28 15 7  f 7.194562 3.305307  -5.574473      15.18147 9.572482      -16.3  0.000000       0.000000 -5.574473      15.18147 ?        ?        7.194562 3.305307 ?              ?        0.01 
1 1 1 -28 15 8  o 9.522836 3.698996  13.17159       14.09843 10.86326      111.3  -3.238885      25.78900 20.16664       16.83718 9.241696 4.268159 10.94926 4.092102 -1.707566      5.912908 0.01 
1 1 1 -28 15 9  o 10.10084 3.780040  16.50112       14.37683 23.36042      -69.0  47.85759       27.10223 4.222391       16.95970 14.84806 5.242710 8.546490 3.738284 6.301572       6.439004 0.03 
1 1 1 -28 15 10 o 17.04596 3.390693  49.46779       15.57962 2.834282      5.2    72.13013       28.60830 39.91315       18.57578 18.19265 5.303917 14.41458 4.292953 3.778069       6.823561 0.01 
1 1 1 -28 15 11 o 9.610989 3.722397  14.69104       14.24580 5.244878      -179.4 -7.730546      26.45046 23.85240       16.90753 8.757594 4.133949 11.33068 4.123876 -2.573085      5.839169 0.01 
1 1 1 -28 15 12 o 9.246874 4.326865  -1.102481      27.88810 10.05172      -26.3  -1.102481      27.88810 0.000000       0.000000 9.246874 4.326865 ?        ?        ?              ?        0.01 
1 1 1 -28 15 13 o 12.44456 3.820606  29.55385       14.55624 7.522592      124.0  23.71872       29.71726 31.39580       16.69637 11.10774 4.900370 12.53492 4.121194 -1.427178      6.402957 0.02 
1 1 1 -28 15 14 o 9.083204 3.647876  13.27229       14.13389 6.290428      -160.7 -1.082620      27.86769 18.24356       16.39964 8.972606 4.237806 9.996949 3.957509 -1.024343      5.798351 0.01 
1 1 1 -28 15 15 o 9.361174 3.629044  15.66166       13.54981 5.959336      54.8   22.51560       27.25704 13.41196       15.61602 10.50672 4.661308 9.079953 3.762245 1.426767       5.990182 0.01 
1 1 1 -28 15 16 o 9.084856 3.769208  14.45849       15.70253 3.288285      -32.5  0.000000       0.000000 14.45849       15.70253 ?        ?        9.084856 3.769208 ?              ?        0.01 
1 1 1 -28 15 17 o 11.13936 3.851977  26.79774       14.58542 4.458593      -132.3 12.72446       28.69285 31.70135       16.93690 9.274966 4.355584 11.71445 4.143733 -2.439485      6.011791 0.01 
1 1 1 -28 15 18 o 7.481809 3.306714  6.026145       13.59005 2.692465      131.7  -6.044264      28.36881 9.621170       15.48215 8.027161 3.911947 8.117386 3.560587 -0.9022522E-01 5.289717 0.00 
1 1 1 -28 15 19 o 5.190979 2.549034  -16.18758      12.74514 11.00638      176.0  -60.93917      27.43279 -3.869093      14.39277 5.982892 3.042565 6.456290 3.048186 -0.4733987     4.306813 0.01 
1 1 1 -28 16 2  f 8.489350 3.789750  -0.5007286     18.30517 14.02152      4.0    0.000000       0.000000 -0.5007286     18.30517 ?        ?        8.489350 3.789750 ?              ?        0.01 
1 1 1 -28 16 3  f 6.512110 3.100955  -14.80033      15.52573 8.821645      -112.7 0.000000       0.000000 -14.80033      15.52573 ?        ?        6.512110 3.100955 ?              ?        0.00 
1 1 1 -28 16 4  o 14.40890 4.242814  37.56419       18.22815 6.752976      33.8   0.000000       0.000000 37.56419       18.22815 ?        ?        14.40890 4.242814 ?              ?        0.01 
1 1 1 -28 16 5  o 17.14125 4.348973  53.73952       20.85744 9.831102      -71.3  0.000000       0.000000 53.73952       20.85744 ?        ?        17.14125 4.348973 ?              ?        0.02 
1 1 1 -28 16 6  o 6.963470 3.169341  -3.832996      13.53503 12.59905      101.5  0.8198428      25.19930 -5.719612      16.04616 9.512005 4.327406 7.357000 3.386570 2.155005       5.495025 0.01 
1 1 1 -28 16 7  o 10.44457 3.836732  18.01670       14.68606 5.531137      142.9  3.424128       25.98631 24.86455       17.80147 9.758368 4.421674 11.76204 4.238338 -2.003668      6.124926 0.01 
1 1 1 -28 16 8  o 18.65935 3.293049  58.09675       16.54005 19.93921      -87.6  12.82950       27.63661 83.35928       20.64577 10.64318 4.709173 22.26600 3.428642 -11.62282      5.825109 0.05 
1 1 1 -28 16 9  o 5.291644 2.572644  -16.89355      12.06838 1.675129      44.4   17.42238       24.78580 -27.55726      13.81685 10.78000 4.616406 5.116477 2.538341 5.663522       5.268243 0.00 
1 1 1 -28 16 10 f 16.05201 3.651564  45.86366       16.00589 23.42581      91.7   55.84021       28.50380 41.26905       19.34358 15.38117 5.380906 14.39699 4.401329 0.9841757      6.951680 0.06 
1 1 1 -28 16 11 o 11.02646 4.767935  21.65623       26.93376 9.874578      -138.3 21.65623       26.93376 0.000000       0.000000 11.02646 4.767935 ?        ?        ?              ?        0.02 
1 1 1 -28 16 12 o 13.75074 3.799671  35.78675       15.08252 12.67970      32.5   24.06247       27.46534 40.84891       18.04721 11.08544 4.804060 14.21871 4.230657 -3.133274      6.401363 0.03 
1 1 1 -28 16 13 o 7.058552 3.186940  -0.1111816     13.35741 6.047747      173.3  -21.63713      25.99663 7.610234       15.56985 7.616558 3.719057 8.376635 3.623632 -0.7600770     5.192504 0.01 
1 1 1 -28 16 14 o 9.623120 3.727115  17.08018       14.28199 5.190041      -164.9 68.61623       29.58667 1.423123       16.30781 15.63525 5.481259 7.662314 3.484074 7.972941       6.494843 0.01 
1 1 1 -28 16 15 o 7.783819 3.486634  4.403814       15.63534 7.748223      -14.1  0.000000       0.000000 4.403814       15.63534 ?        ?        7.783819 3.486634 ?              ?        0.01 
1 1 1 -28 16 16 o 9.716266 3.690008  19.04594       13.81368 4.941878      137.8  22.32463       27.70242 17.96092       15.93630 9.995731 4.543473 9.482247 3.850035 0.5134840      5.955327 0.01 
1 1 1 -28 16 17 o 8.784833 3.607618  14.49472       14.18858 4.400656      -75.9  -13.66596      28.45403 23.81421       16.36885 7.748575 3.805697 10.24016 3.983457 -2.491583      5.509198 0.01 
1 1 1 -28 16 18 o 6.959209 3.167182  2.262980       13.51365 6.575199      135.9  12.75120       27.97530 -0.9292698     15.43378 8.894561 4.214315 6.920274 3.231853 1.974287       5.310869 0.01 
1 1 1 -28 17 3  o 11.96634 4.307547  24.88365       18.38204 12.81871      -34.0  0.000000       0.000000 24.88365       18.38204 ?        ?        11.96634 4.307547 ?              ?        0.02 
1 1 1 -28 17 4  o 8.456287 3.714416  2.664059       16.90206 2.522585      173.2  0.000000       0.000000 2.664059       16.90206 ?        ?        8.456287 3.714416 ?              ?        0.00 
1 1 1 -28 17 5  o 10.14742 4.117675  14.56353       18.21645 2.208316      -0.1   0.000000       0.000000 14.56353       18.21645 ?        ?        10.14742 4.117675 ?              ?        0.00 
1 1 1 -28 17 6  o 6.064136 2.902992  -14.22958      13.99245 15.13015      63.4   -19.19269      25.95189 -12.19547      16.61420 8.161676 3.919334 6.869956 3.252882 1.291720       5.093370 0.01 
1 1 1 -28 17 7  o 6.658840 3.111756  -8.030806      14.34564 23.00219      -124.3 -17.26387      25.25827 -3.634197      17.42969 8.099318 3.883395 7.743225 3.551540 0.3560925      5.262527 0.02 
1 1 1 -28 17 8  o 10.28936 3.790602  18.15523       14.35197 20.06471      46.7   50.30202       27.79153 6.464402       16.75970 14.76911 5.298979 8.677346 3.756625 6.091767       6.495492 0.03 
1 1 1 -28 17 9  o 7.434876 3.610849  -22.30553      23.60860 17.43070      166.0  -22.30553      23.60860 0.000000       0.000000 7.434876 3.610849 ?        ?        ?              ?        0.01 
1 1 1 -28 17 10 f 16.26394 3.739935  48.42984       16.63902 6.404249      172.8  4.464925       28.74540 70.58325       20.40495 9.646881 4.473063 19.60189 3.863286 -9.955013      5.910438 0.02 
1 1 1 -28 17 11 o 6.851304 3.136856  -2.635597      13.51603 8.544942      -21.8  -7.684714      27.16817 -0.9749120     15.58103 8.589561 4.093521 7.440702 3.391925 1.148860       5.316208 0.01 
1 1 1 -28 17 12 o 13.72577 3.928972  37.25201       15.83245 11.04325      -131.9 38.86280       29.33929 36.59024       18.80560 12.26303 5.125046 13.00743 4.376529 -0.7443981     6.739444 0.03 
1 1 1 -28 17 13 f 7.229118 3.298849  -0.3311454     14.78613 6.539407      69.5   0.000000       0.000000 -0.3311454     14.78613 ?        ?        7.229118 3.298849 ?              ?        0.01 
1 1 1 -28 17 14 o 7.479794 3.305881  4.150582       13.58378 5.960739      139.1  -0.9815961E-01 28.01859 5.456070       15.53111 8.730657 4.159735 7.913012 3.514159 0.8176451      5.445431 0.01 
1 1 1 -28 17 15 o 8.626508 3.571180  12.52215       14.05287 4.690149      -19.9  -6.638186      28.21832 18.84130       16.20536 8.241819 3.989709 9.660812 3.896857 -1.418993      5.577031 0.01 
1 1 1 -28 17 16 o 5.724392 2.751490  -10.33622      12.85871 5.669685      -127.6 12.11144       29.91238 -15.42481      14.24178 9.197860 4.357949 5.668498 2.764527 3.529362       5.160846 0.01 
1 1 1 -28 18 6  o 11.27751 4.321633  22.76386       19.05695 3.419511      -147.1 0.000000       0.000000 22.76386       19.05695 ?        ?        11.27751 4.321633 ?              ?        0.01 
1 1 1 -28 18 7  o 9.005680 3.700033  10.53830       14.93377 1.775983      155.0  -20.43400      25.46474 26.77427       18.43706 7.895514 3.814281 11.84682 4.307164 -3.951303      5.753295 0.00 
1 1 1 -28 18 8  o 13.42032 5.255032  42.37669       28.63939 10.73201      102.4  42.37669       28.63939 0.000000       0.000000 13.42032 5.255032 ?        ?        ?              ?        0.02 
1 1 1 -28 18 9  o 13.61387 3.905225  35.25942       15.62564 2.802461      115.9  -8.465789      27.43206 56.26035       19.01130 8.683492 4.131243 17.24901 4.019643 -8.565518      5.764087 0.01 
1 1 1 -28 18 10 o 8.010421 3.494052  5.134387       14.72669 21.84351      -46.2  -52.38362      27.30784 28.72219       17.48756 6.678653 3.351819 11.88786 4.210040 -5.209205      5.381368 0.03 
1 1 1 -28 18 11 o 5.666100 2.729553  -13.19015      12.82027 5.020211      -159.5 -56.89056      26.33031 0.3893919      14.67762 6.338604 3.195504 7.365969 3.331799 -1.027365      4.616507 0.00 
1 1 1 -28 18 12 o 5.239707 2.592992  -24.11976      14.08601 6.119501      73.7   0.000000       0.000000 -24.11976      14.08601 ?        ?        5.239707 2.592992 ?              ?        0.00 
1 1 1 -28 18 13 o 7.963788 3.435530  7.295750       13.91918 6.297612      22.3   -31.41489      27.99016 20.01387       16.04359 7.281518 3.612509 10.02807 3.931271 -2.746557      5.339018 0.01 
1 1 1 -27 0  1  o 7.417681 4.280918  10.28415       14.31204 8.280937      180.0  10.28415       14.31204 10.28415       14.31204 7.417681 4.280918 7.417681 4.280918 0.000000       0.000000 0.00 
1 1 1 -27 0  2  o 10.34262 4.713185  22.56564       14.77373 16.46006      0.0    22.56564       14.77373 22.56564       14.77373 10.34262 4.713185 10.34262 4.713185 0.000000       0.000000 0.01 
1 1 1 -27 0  3  o 6.561245 4.646650  -40.71523      35.26517 16.89963      180.0  -40.71523      35.26517 -40.71523      35.26517 6.561245 4.646650 6.561245 4.646650 0.000000       0.000000 0.01 
1 1 1 -27 0  4  o 23.84154 2.857567  84.08709       18.31172 6.143723      0.0    84.08709       18.31172 84.08709       18.31172 23.84154 2.857567 23.84154 2.857567 0.000000       0.000000 0.01 
1 1 1 -27 0  5  o 12.46900 4.711842  30.29292       15.38216 25.51964      0.0    30.29292       15.38216 30.29292       15.38216 12.46900 4.711842 12.46900 4.711842 0.000000       0.000000 0.03 
1 1 1 -27 0  6  o 43.21072 2.163910  265.5072       25.97392 6.415843      180.0  265.5072       25.97392 265.5072       25.97392 43.21072 2.163910 43.21072 2.163910 0.000000       0.000000 0.02 
1 1 1 -27 0  7  o 14.77196 4.469050  38.84613       16.08641 2.046112      180.0  38.84613       16.08641 38.84613       16.08641 14.77196 4.469050 14.77196 4.469050 0.000000       0.000000 0.00 
1 1 1 -27 0  8  o 6.750984 4.160726  5.744438       15.32524 20.11191      0.0    5.744438       15.32524 5.744438       15.32524 6.750984 4.160726 6.750984 4.160726 0.000000       0.000000 0.01 
1 1 1 -27 0  9  o 17.74833 3.793778  50.80603       16.52486 7.590203      180.0  50.80603       16.52486 50.80603       16.52486 17.74833 3.793778 17.74833 3.793778 0.000000       0.000000 0.01 
1 1 1 -27 0  10 o 31.51558 2.394411  143.2132       20.79631 11.34199      0.0    143.2132       20.79631 143.2132       20.79631 31.51558 2.394411 31.51558 2.394411 0.000000       0.000000 0.04 
1 1 1 -27 0  11 o 5.183205 3.452270  -3.388365      13.50505 0.1575527     0.0    -3.388365      13.50505 -3.388365      13.50505 5.183205 3.452270 5.183205 3.452270 0.000000       0.000000 0.00 
1 1 1 -27 0  12 o 9.299189 4.551167  18.87075       13.99611 19.14464      180.0  18.87075       13.99611 18.87075       13.99611 9.299189 4.551167 9.299189 4.551167 0.000000       0.000000 0.02 
1 1 1 -27 0  13 o 6.303039 4.290779  -10.20172      23.12952 16.80076      0.0    -10.20172      23.12952 -10.20172      23.12952 6.303039 4.290779 6.303039 4.290779 0.000000       0.000000 0.01 
1 1 1 -27 0  14 f 8.905473 4.601919  17.64058       14.71930 0.7277719     0.0    17.64058       14.71930 17.64058       14.71930 8.905473 4.601919 8.905473 4.601919 0.000000       0.000000 0.00 
1 1 1 -27 0  15 o 7.061967 4.162708  9.351345       14.00763 11.44783      0.0    9.351345       14.00763 9.351345       14.00763 7.061967 4.162708 7.061967 4.162708 0.000000       0.000000 0.01 
1 1 1 -27 0  16 o 3.734294 2.649355  -14.40359      11.64297 5.788724      0.0    -14.40359      11.64297 -14.40359      11.64297 3.734294 2.649355 3.734294 2.649355 0.000000       0.000000 0.00 
1 1 1 -27 0  17 o 2.929249 2.145251  -27.74871      11.20021 2.493031      180.0  -27.74871      11.20021 -27.74871      11.20021 2.929249 2.145251 2.929249 2.145251 0.000000       0.000000 0.00 
1 1 1 -27 0  18 o 7.935269 4.226913  14.36095       12.70831 6.545352      180.0  14.36095       12.70831 14.36095       12.70831 7.935269 4.226913 7.935269 4.226913 0.000000       0.000000 0.01 
1 1 1 -27 0  19 o 14.92459 3.718099  38.58692       13.41445 9.126081      180.0  38.58692       13.41445 38.58692       13.41445 14.92459 3.718099 14.92459 3.718099 0.000000       0.000000 0.02 
1 1 1 -27 0  20 o 11.85704 4.258113  28.39319       12.90112 11.83513      0.0    28.39319       12.90112 28.39319       12.90112 11.85704 4.258113 11.85704 4.258113 0.000000       0.000000 0.03 
1 1 1 -27 0  21 f 24.68395 2.454152  92.18699       16.51261 0.8249436     180.0  92.18699       16.51261 92.18699       16.51261 24.68395 2.454152 24.68395 2.454152 0.000000       0.000000 0.00 
1 1 1 -27 0  22 o 14.36223 4.054339  38.77659       14.08518 12.41188      180.0  38.77659       14.08518 38.77659       14.08518 14.36223 4.054339 14.36223 4.054339 0.000000       0.000000 0.04 
1 1 1 -27 0  23 o 9.781309 5.394560  28.70309       21.41784 16.34055      0.0    28.70309       21.41784 28.70309       21.41784 9.781309 5.394560 9.781309 5.394560 0.000000       0.000000 0.04 
1 1 1 -27 0  24 o 6.672904 3.489146  10.89837       8.531970 17.55035      180.0  10.89837       8.531970 10.89837       8.531970 6.672904 3.489146 6.672904 3.489146 0.000000       0.000000 0.03 
1 1 1 -27 0  25 o 9.383192 3.783948  19.87192       9.671558 10.03311      0.0    19.87192       9.671558 19.87192       9.671558 9.383192 3.783948 9.383192 3.783948 0.000000       0.000000 0.03 
1 1 1 -27 0  26 o 5.162539 3.626642  -8.773253      20.13120 0.7059898     0.0    -8.773253      20.13120 -8.773253      20.13120 5.162539 3.626642 5.162539 3.626642 0.000000       0.000000 0.00 
1 1 1 -27 0  27 o 9.994059 4.417152  26.55259       12.96757 0.8129051     180.0  26.55259       12.96757 26.55259       12.96757 9.994059 4.417152 9.994059 4.417152 0.000000       0.000000 0.00 
1 1 1 -27 0  28 o 5.849877 3.675505  8.956178       12.55603 1.207805      0.0    8.956178       12.55603 8.956178       12.55603 5.849877 3.675505 5.849877 3.675505 0.000000       0.000000 0.00 
1 1 1 -27 1  1  o 35.84873 2.108029  183.5939       21.02036 6.929172      -123.6 210.7367       24.21575 100.6232       42.33830 38.34905 2.270284 24.43454 6.194415 13.91451       6.597345 0.02 
1 1 1 -27 1  2  o 11.54143 3.748635  19.43405       13.83397 28.57797      67.1   18.61493       14.95493 24.29164       36.41857 11.46521 3.902554 14.63322 5.862864 -3.168013      7.042946 0.02 
1 1 1 -27 1  3  o 29.70283 1.729331  125.2761       14.28909 36.73233      -102.0 136.4008       20.85182 115.4270       19.62003 30.75497 2.446868 28.25285 2.511727 2.502125       3.506556 0.08 
1 1 1 -27 1  4  o 18.52436 3.063302  51.06748       15.30054 12.43494      9.4    13.40623       37.43662 58.61998       16.76465 13.66752 5.755501 19.85159 3.125914 -6.184067      6.549590 0.02 
1 1 1 -27 1  5  f 34.31965 2.050046  168.1758       19.56742 8.932899      107.1  172.9251       42.87625 166.9265       21.99104 33.32732 4.738083 34.08749 2.322966 -0.7601700     5.276893 0.03 
1 1 1 -27 1  6  o 43.88467 1.637996  272.6618       20.04812 28.92337      62.3   273.8539       31.81792 271.8770       25.81781 43.52929 2.628499 43.62431 2.124653 -0.9502792E-01 3.379816 0.11 
1 1 1 -27 1  7  o 5.550052 2.563447  -6.988285      9.305537 4.028529      143.6  -14.62575      13.15321 0.6650163      13.16684 6.099032 2.889755 7.866265 3.366566 -1.767233      4.436717 0.00 
1 1 1 -27 1  8  o 10.77458 3.209886  17.32684       10.38392 14.40132      -19.2  22.34458       14.29805 11.72648       15.10533 12.18852 3.794249 10.11088 3.854201 2.077642       5.408437 0.01 
1 1 1 -27 1  9  o 11.63872 3.237062  20.54879       10.90754 2.575896      -119.4 17.59954       14.56868 24.31074       16.45398 11.15869 3.850176 12.69478 4.085310 -1.536096      5.613698 0.00 
1 1 1 -27 1  10 o 7.802478 3.073220  5.628597       9.844457 37.13972      -141.9 -4.676833      14.06054 15.53810       13.78779 7.379627 3.305924 10.61659 3.740193 -3.236967      4.991811 0.03 
1 1 1 -27 1  11 o 19.66511 2.159347  56.08866       11.66902 16.81099      83.6   59.71740       16.69204 52.62019       16.31924 19.93253 3.097905 18.62013 3.255406 1.312399       4.493849 0.04 
1 1 1 -27 1  12 o 27.59308 2.127668  109.9835       16.27608 6.747168      -86.6  109.6712       19.07140 110.8211       31.22754 27.37378 2.521991 26.37722 4.391732 0.9965553      5.064361 0.02 
1 1 1 -27 1  13 o 6.907253 2.905822  1.777664       9.527682 9.575320      -156.8 19.24356       14.15153 -12.70322      12.88562 11.32734 3.796401 6.126015 2.889797 5.201324       4.771120 0.01 
1 1 1 -27 1  14 o 11.80383 3.131397  21.66860       10.49553 9.209484      175.1  27.69971       15.10401 16.03723       14.59491 13.15457 3.859109 10.64159 3.837276 2.512980       5.442188 0.01 
1 1 1 -27 1  15 o 16.51235 2.943663  41.88726       13.08216 4.396880      17.2   74.42179       25.75186 30.57044       15.18793 21.02996 4.517661 13.71044 3.822189 7.319522       5.917634 0.01 
1 1 1 -27 1  16 o 5.650347 2.607953  -6.269161      9.607206 2.547597      -131.7 7.016312       15.97236 -13.80045      12.02583 9.157607 3.800604 5.685886 2.713537 3.471721       4.669890 0.00 
1 1 1 -27 1  17 o 26.13446 1.686421  98.72052       12.24801 4.309953      -82.9  79.87735       17.31187 117.6048       17.33076 22.85889 2.766928 28.20003 2.217496 -5.341139      3.545868 0.02 
1 1 1 -27 1  18 o 17.44522 2.170881  45.51497       10.35265 8.044332      34.0   45.12636       14.66763 45.90076       14.61422 16.72437 3.256222 16.90016 3.212489 -0.1757870     4.574174 0.02 
1 1 1 -27 1  19 o 44.68532 1.586395  289.0915       19.77414 5.131038      147.9  286.8264       24.69142 293.1420       33.01941 44.04321 2.011892 43.53608 2.728338 0.5071335      3.389917 0.04 
1 1 1 -27 1  20 o 14.13649 2.468436  31.29892       9.394768 5.036006      132.3  28.98713       13.62341 33.39519       12.97287 12.83469 3.634970 14.00406 3.358935 -1.169374      4.949288 0.01 
1 1 1 -27 1  21 o 8.366111 2.959026  10.95919       8.636522 5.772367      -78.2  9.390112       12.54034 12.37490       11.91167 8.464480 3.423092 8.959212 3.420798 -0.4947319     4.839361 0.01 
1 1 1 -27 1  22 f 13.53009 2.622230  30.03650       9.554509 6.529986      29.5   45.56535       13.67880 15.24218       13.35138 16.26659 3.123339 9.433735 3.616740 6.832859       4.778708 0.02 
1 1 1 -27 1  23 o 9.264041 3.084819  15.22503       9.346019 4.618234      -54.3  28.24443       13.51287 3.285655       12.94025 11.98318 3.681532 7.310377 3.229010 4.672800       4.896957 0.01 
1 1 1 -27 1  24 o 10.74608 2.329999  19.14685       6.793483 8.039436      42.1   17.79386       10.06935 20.27722       9.203762 9.715620 3.200767 10.53726 2.988882 -0.8216391     4.379306 0.02 
1 1 1 -27 1  25 o 6.493805 2.689018  5.207573       7.970607 11.22021      -145.7 7.465096       18.05343 4.660987       8.883267 8.004966 3.649915 6.546639 2.782351 1.458326       4.589483 0.02 
1 1 1 -27 1  26 o 6.437511 2.561141  6.104080       6.900939 3.600731      95.6   5.720713       9.761997 6.487040       9.756807 6.756296 2.895310 6.887878 2.921201 -0.1315823     4.112936 0.01 
1 1 1 -27 1  27 o 8.485380 3.093085  15.09310       9.516795 2.429488      50.1   12.23399       10.48172 28.51212       22.70793 7.803682 3.138842 9.317993 4.185629 -1.514311      5.231809 0.01 
1 1 1 -27 1  28 o 6.050043 2.661126  3.901309       8.702724 2.130573      -139.1 17.85588       12.74121 -8.302756      11.91529 8.519667 3.448597 5.316763 2.578200 3.202904       4.305803 0.00 
1 1 1 -27 2  1  o 21.21421 2.758168  65.94546       15.96109 6.479214      46.1   61.75542       17.85686 82.59539       35.59606 20.33818 3.252051 22.36391 5.685429 -2.025730      6.549804 0.01 
1 1 1 -27 2  2  o 35.12404 1.648867  174.7850       16.13567 35.51997      -65.9  173.5266       23.56242 175.8964       22.14230 34.70877 2.445449 35.01640 2.275617 -0.3076210     3.340457 0.09 
1 1 1 -27 2  3  o 29.36778 1.719806  122.4748       14.04936 6.422193      71.9   121.7961       20.25412 123.1041       19.50467 29.01738 2.523365 29.21701 2.410854 -0.1996288     3.489926 0.01 
1 1 1 -27 2  4  o 21.23790 2.078275  64.80665       12.17410 3.763238      -57.1  77.57720       17.58734 53.05841       16.86870 23.01527 2.792137 18.78275 3.336729 4.232519       4.350838 0.01 
1 1 1 -27 2  5  o 54.80735 2.115528  428.7120       32.33345 18.84291      -164.6 0.000000       0.000000 428.7120       32.33345 ?        ?        54.80735 2.115528 ?              ?        0.08 
1 1 1 -27 2  6  o 44.31758 1.889520  279.3467       23.34213 8.873298      29.2   264.1143       48.65073 283.9017       26.60425 41.63335 4.241692 44.56503 2.142992 -2.931686      4.752301 0.03 
1 1 1 -27 2  7  o 6.181085 2.754686  -3.216535      9.629333 7.955158      -85.7  1.990060       13.89176 -8.031924      13.35968 8.251414 3.491958 6.813201 3.119129 1.438213       4.682173 0.00 
1 1 1 -27 2  8  o 9.056238 3.155560  11.00936       9.797033 8.011934      -176.1 14.15992       14.09332 8.063171       13.62856 10.40833 3.768383 9.168239 3.614480 1.240092       5.221606 0.01 
1 1 1 -27 2  9  o 6.475294 2.808015  -0.7394103     9.396059 25.99099      169.8  -11.50114      13.23398 10.19997       13.34276 6.400615 2.990321 9.491327 3.621315 -3.090713      4.696376 0.01 
1 1 1 -27 2  10 o 26.25908 1.954184  98.84991       14.23414 20.80666      -25.9  105.8294       18.64075 89.08844       22.04499 26.96037 2.503318 24.34146 3.328653 2.618910       4.164917 0.06 
1 1 1 -27 2  11 o 12.28661 3.618068  23.25549       13.25498 25.44453      137.2  33.80487       15.34612 -7.734366      26.30237 14.69135 3.732030 9.861812 4.460490 4.829536       5.815842 0.03 
1 1 1 -27 2  12 f 5.329746 2.500300  -8.916077      9.413117 5.418173      -9.9   1.527107       13.59393 -18.53616      13.04722 8.023712 3.427001 5.697618 2.746963 2.326095       4.392055 0.00 
1 1 1 -27 2  13 o 35.16994 1.573012  176.1264       15.41750 31.54550      -25.3  183.5143       22.51301 169.6014       21.15736 35.53684 2.279503 34.18824 2.227123 1.348595       3.186882 0.14 
1 1 1 -27 2  14 o 23.32193 1.882211  78.54382       12.16023 23.46126      135.0  75.22978       17.42062 81.69311       16.98208 22.36139 2.853302 23.43009 2.640126 -1.068697      3.887363 0.07 
1 1 1 -27 2  15 o 6.408890 2.820717  -1.386578      9.791898 27.69529      -98.5  -12.08853      15.06158 6.448165       12.88699 6.762717 3.169399 8.517211 3.460699 -1.754494      4.692710 0.02 
1 1 1 -27 2  16 o 13.81320 3.142338  30.19620       11.85278 17.03888      20.2   26.08678       23.35459 31.62187       13.75601 12.77901 4.810334 13.96171 3.526157 -1.182701      5.964319 0.04 
1 1 1 -27 2  17 o 11.08223 2.949278  19.45275       9.291695 11.12507      178.4  23.33346       13.60845 16.06348       12.71762 11.91779 3.700282 10.25077 3.593643 1.667023       5.158135 0.02 
1 1 1 -27 2  18 o 4.887398 2.322934  -9.380975      8.630364 9.537036      111.9  -7.098396      12.50786 -11.45524      11.92346 6.412682 2.965444 5.803031 2.750051 0.6096506      4.044334 0.01 
1 1 1 -27 2  19 o 21.51147 1.894604  68.36416       11.27050 13.34756      70.7   57.61394       16.31123 78.18592       15.59095 18.81905 3.217804 22.56671 2.515546 -3.747667      4.084389 0.05 
1 1 1 -27 2  20 o 20.21147 2.818242  65.23962       15.48209 14.55305      -80.8  65.23962       15.48209 0.000000       0.000000 20.21147 2.818242 ?        ?        ?              ?        0.06 
1 1 1 -27 2  21 o 9.858759 2.918810  16.28255       8.607398 5.610994      -157.2 17.88359       12.56362 14.86634       11.81613 10.13672 3.570366 9.463813 3.447031 0.6729116      4.962815 0.01 
1 1 1 -27 2  22 o 21.18363 1.845170  67.81286       10.81177 12.02570      38.4   87.46978       15.92342 50.99911       14.72688 23.40597 2.472316 17.14056 3.192655 6.265408       4.037993 0.05 
1 1 1 -27 2  23 o 12.32323 2.259815  24.43836       7.493879 7.887703      -76.6  -7.564564      14.10059 37.03559       8.846675 6.368658 3.009907 15.33525 2.121570 -8.966591      3.682472 0.02 
1 1 1 -27 2  24 o 5.343216 2.388596  -0.4758670     7.298505 12.17242      91.5   -8.580372      17.49858 1.230962       8.030354 6.797598 3.252030 5.844087 2.563854 0.9535112      4.141141 0.01 
1 1 1 -27 2  25 o 11.16688 2.459581  21.45863       7.465946 13.15710      171.8  29.26183       11.44981 15.68680       9.847342 12.17021 3.289551 8.989185 3.161365 3.181027       4.562387 0.04 
1 1 1 -27 2  26 o 13.33373 2.260456  29.98610       8.120418 10.83474      -40.0  23.59437       10.62144 38.97789       12.59786 10.68429 3.260472 13.94024 3.288209 -3.255953      4.630659 0.04 
1 1 1 -27 2  27 f 5.416746 2.420660  1.040338       7.489151 3.565823      -61.6  -5.644370      9.647019 11.17966       11.88109 5.112712 2.437323 7.615421 3.226389 -2.502709      4.043530 0.00 
1 1 1 -27 2  28 o 7.605145 3.044889  11.98470       9.815909 2.439456      -170.8 7.121519       10.77722 35.65447       23.77627 6.785337 2.973661 9.474691 4.267190 -2.689354      5.201113 0.01 
1 1 1 -27 3  1  o 43.88194 1.557007  272.2786       19.05893 13.41284      -92.0  288.9172       27.95328 257.8245       26.05366 44.92147 2.234257 42.44334 2.204649 2.478123       3.138851 0.04 
1 1 1 -27 3  2  o 12.07487 3.201482  22.06168       10.97454 19.17855      -11.6  22.49528       15.12689 21.57984       15.94618 12.29295 3.913095 12.15470 4.028896 0.1382446      5.616433 0.02 
1 1 1 -27 3  3  o 9.818646 3.183019  13.81161       9.976918 35.39415      158.3  11.65733       14.59703 15.70032       13.66776 10.03003 3.796866 10.69498 3.727120 -0.6649475     5.320490 0.03 
1 1 1 -27 3  4  o 36.81589 1.719079  192.3291       17.63360 3.579825      162.6  216.1803       28.15346 176.9320       22.62021 38.64840 2.622829 35.08379 2.320742 3.564606       3.502153 0.01 
1 1 1 -27 3  5  o 7.607203 3.037654  4.689093       9.743048 18.67190      -17.3  5.170757       14.09200 4.247996       13.48550 8.797040 3.602030 8.502530 3.507020 0.2945099      5.027306 0.01 
1 1 1 -27 3  6  o 17.65224 3.090471  46.63010       14.68674 23.18085      -54.3  94.66483       38.88280 38.63647       15.86178 23.74492 5.889766 15.85019 3.656326 7.894730       6.932393 0.04 
1 1 1 -27 3  7  o 23.41005 2.465991  79.59925       15.88690 9.103486      46.9   88.76379       39.02673 77.77892       17.39327 22.84622 6.027864 23.02955 2.758030 -0.1833363     6.628867 0.02 
1 1 1 -27 3  8  o 33.55271 1.637087  159.7561       15.30020 12.96920      -86.6  153.6864       22.01495 165.4270       21.27930 32.60184 2.434511 33.90883 2.259007 -1.306988      3.321138 0.04 
1 1 1 -27 3  9  f 15.03240 2.774637  33.77326       11.22401 12.40803      179.0  32.36790       15.74484 35.22538       16.00463 14.40867 3.841282 15.03198 3.807298 -0.6233091     5.408416 0.02 
1 1 1 -27 3  10 o 18.45339 2.320721  49.70373       11.70093 8.982955      112.7  54.81509       16.54048 44.58354       16.55476 19.04094 3.224144 16.98028 3.601318 2.060659       4.833694 0.02 
1 1 1 -27 3  11 o 6.636404 2.850861  0.1374462      9.507572 8.841560      62.2   5.024414       13.74926 -4.340607      13.16147 8.614874 3.546005 7.133163 3.196772 1.481711       4.774254 0.01 
1 1 1 -27 3  12 o 4.996862 2.415693  -15.52025      10.25956 23.88676      -109.6 -17.60073      13.88264 -13.01665      15.22908 6.025465 2.886378 6.807849 3.189401 -0.7823849     4.301564 0.01 
1 1 1 -27 3  13 o 7.836253 3.088704  5.985850       9.950145 8.673443      71.0   4.774683       14.78258 6.989136       13.45428 8.741885 3.644491 8.811630 3.551990 -0.6974506E-01 5.089101 0.01 
1 1 1 -27 3  14 o 11.63762 3.218516  21.16230       10.81649 9.009474      85.3   20.01387       17.50335 21.87182       13.75786 11.63564 4.201395 11.80898 3.728514 -0.1733446     5.617253 0.01 
1 1 1 -27 3  15 o 18.47351 2.163755  50.25738       10.95645 17.23185      -134.3 53.47115       15.71658 47.21886       15.28207 18.56856 3.141400 17.35513 3.271651 1.213430       4.535647 0.04 
1 1 1 -27 3  16 o 10.66325 3.091657  17.89431       9.744493 23.79066      53.7   8.600238       13.85585 26.98968       13.70694 9.005387 3.613475 12.84689 3.648686 -3.841500      5.135184 0.04 
1 1 1 -27 3  17 f 7.954265 3.177983  6.513992       10.66992 9.200993      -157.1 -23.52775      23.18246 14.58845       12.01859 7.720133 3.706520 9.857568 3.490264 -2.137435      5.091192 0.01 
1 1 1 -27 3  18 o 5.257255 2.434212  -5.674266      8.467451 5.527933      7.4    -18.62074      12.16811 6.480919       11.79039 5.284241 2.572260 8.114587 3.305312 -2.830346      4.188271 0.00 
1 1 1 -27 3  19 o 7.396982 3.063419  4.588847       10.34655 7.966906      -6.6   -2.083886      12.64976 18.07550       17.98384 6.963278 3.126269 10.72676 4.174612 -3.763486      5.215452 0.01 
1 1 1 -27 3  20 o 8.623998 2.976774  11.63636       8.708967 4.419799      -137.9 10.67503       12.91248 12.43862       11.79581 8.845642 3.508479 9.066257 3.417360 -0.2206144     4.897731 0.01 
1 1 1 -27 3  21 o 6.610967 2.835716  2.337338       9.380702 7.601779      -63.7  -1.863385      12.08599 8.702594       14.87744 6.681448 3.022658 8.629765 3.630827 -1.948317      4.724338 0.01 
1 1 1 -27 3  22 o 17.85176 2.125904  49.53126       10.39510 3.310036      -161.7 53.59083       14.99893 45.77907       14.41993 17.57265 3.171688 16.05450 3.324330 1.518145       4.594646 0.01 
1 1 1 -27 3  23 o 6.792109 2.633472  6.342712       7.135972 9.585813      -172.7 10.08141       17.90556 5.636774       7.780563 8.735794 3.830566 6.737125 2.706242 1.998669       4.690094 0.01 
1 1 1 -27 3  24 o 5.363223 2.348183  0.7244284      6.706056 7.954188      -4.3   -4.528306      12.88388 2.676301       7.853795 6.258871 2.932646 6.049336 2.594745 0.2095342      3.915752 0.01 
1 1 1 -27 3  25 o 12.55976 2.365303  26.65121       7.995575 5.585374      -165.6 28.45881       10.73125 24.39556       11.98770 12.16496 3.137090 10.77165 3.488834 1.393311       4.691833 0.02 
1 1 1 -27 3  26 o 5.255139 2.372062  -0.3174283     7.394137 2.652458      -3.7   -0.4273764E-01 10.54593 -0.5830341     10.37007 6.037897 2.766836 5.936295 2.728903 0.1016021      3.886167 0.00 
1 1 1 -27 3  27 o 10.08345 2.797704  19.84755       8.158383 3.467046      7.9    18.27264       10.42986 22.33021       13.09511 9.081177 3.247612 9.492952 3.595623 -0.4117756     4.845150 0.01 
1 1 1 -27 3  28 o 7.139565 2.823966  9.756783       8.343935 3.036360      147.9  19.14026       10.87408 -3.678662      13.01178 9.011404 3.302909 5.868090 2.806516 3.143314       4.334252 0.01 
1 1 1 -27 4  1  o 17.65325 2.346446  45.36473       11.28667 6.526746      3.8    49.35957       16.09757 41.50193       15.82934 18.09845 3.305281 16.48067 3.543200 1.617775       4.845529 0.01 
1 1 1 -27 4  2  o 25.56578 1.934139  93.38442       13.71273 26.75295      -156.7 102.1891       21.09601 86.94238       18.04494 26.39498 2.908850 24.41000 2.690497 1.984983       3.962345 0.05 
1 1 1 -27 4  3  f 40.90546 1.731712  237.4365       19.74623 8.585959      43.2   226.2105       25.96059 252.8469       30.41654 39.66479 2.353178 41.80392 2.617380 -2.139126      3.519677 0.03 
1 1 1 -27 4  4  o 36.74163 1.617676  191.2799       16.56513 14.07408      -56.5  197.9297       24.39532 185.5906       22.56487 37.08153 2.367072 35.95064 2.257950 1.130890       3.271295 0.04 
1 1 1 -27 4  5  o 36.25226 1.603813  186.2194       16.20404 15.31700      96.4   192.1745       23.99534 181.2270       21.97028 36.53033 2.363743 35.53162 2.224302 0.9987144      3.245736 0.05 
1 1 1 -27 4  6  o 24.86691 1.886511  88.36422       13.00887 10.78799      -116.2 97.09988       19.22152 80.98122       17.67078 25.77866 2.709247 23.50684 2.742045 2.271820       3.854716 0.02 
1 1 1 -27 4  7  o 10.48110 3.188529  16.31731       10.16839 9.614800      55.1   10.42818       14.89800 21.45346       13.91303 9.828403 3.806639 11.95201 3.746175 -2.123606      5.340817 0.01 
1 1 1 -27 4  8  o 12.90594 4.669651  23.50118       21.63628 7.756221      1.3    42.58676       32.99150 9.097906       28.66025 16.36832 5.783911 11.92074 5.028769 4.447577       7.664343 0.01 
1 1 1 -27 4  9  o 22.58975 2.440700  74.38257       15.15981 30.36270      125.4  115.2898       36.51761 65.86472       16.66355 26.59534 5.100080 21.05878 2.909880 5.536566       5.871816 0.07 
1 1 1 -27 4  10 o 20.03425 2.135786  58.15739       11.77067 5.365172      -49.3  35.35230       16.89450 79.66953       16.40860 14.95985 3.974876 23.31463 2.561144 -8.354786      4.728541 0.01 
1 1 1 -27 4  11 o 16.78599 2.472875  41.63147       11.25030 10.28878      -24.8  34.22586       16.42956 48.16966       15.43741 14.69101 3.927243 17.77060 3.228158 -3.079588      5.083724 0.02 
1 1 1 -27 4  12 o 12.47876 3.016882  23.95280       10.40112 5.201279      116.1  29.41742       15.89545 19.86108       13.75453 13.60022 3.950246 11.44527 3.739272 2.154947       5.439357 0.01 
1 1 1 -27 4  13 o 23.16212 2.149786  78.12771       13.75306 13.61233      -65.7  100.3321       18.47812 50.55029       20.59280 26.05400 2.571985 17.56949 4.243325 8.484505       4.961947 0.04 
1 1 1 -27 4  14 o 10.10830 3.132549  15.60739       9.758122 9.955161      20.2   16.13918       14.44678 15.16120       13.23309 10.59713 3.818207 10.27187 3.659795 0.3252592      5.288932 0.01 
1 1 1 -27 4  15 o 12.58306 2.989867  24.78832       10.35498 20.57297      168.0  11.00294       15.25819 36.55825       14.09875 9.692652 3.823473 15.13218 3.416013 -5.439526      5.127191 0.04 
1 1 1 -27 4  16 o 10.82971 3.292148  18.59404       10.84273 26.91034      -48.7  17.60189       17.13313 19.25686       14.00375 10.96315 4.121536 11.06487 3.776206 -0.1017122     5.589883 0.04 
1 1 1 -27 4  17 o 12.67329 2.777199  25.18980       9.561288 10.34825      149.5  27.86149       13.93926 22.81586       13.13955 12.92247 3.682570 11.77232 3.632756 1.150157       5.172837 0.02 
1 1 1 -27 4  18 o 22.10307 2.194275  73.10011       13.37175 20.40647      41.6   74.09969       16.51023 71.19436       22.79699 21.84431 2.767229 20.18621 4.179850 1.658104       5.012854 0.08 
1 1 1 -27 4  19 o 28.25431 1.632774  116.2769       12.83417 17.66943      -118.5 90.71905       18.18939 141.6160       18.11138 24.05748 2.755868 30.76923 2.119757 -6.711742      3.476806 0.09 
1 1 1 -27 4  20 o 32.24220 1.488651  151.0632       13.37380 6.797071      176.1  143.2251       19.18052 158.4794       18.65715 30.63851 2.256523 32.45171 2.068539 -1.813202      3.061168 0.04 
1 1 1 -27 4  21 o 18.83854 2.044426  54.15872       10.58811 9.791761      41.9   46.15731       15.14164 61.81504       14.81152 16.18078 3.454505 19.45957 2.805217 -3.278788      4.450039 0.04 
1 1 1 -27 4  22 o 7.912831 3.244849  8.204453       11.45748 7.807362      104.3  7.480373       16.73078 8.843914       15.72281 8.472937 3.709372 8.530599 3.665366 -0.5766201E-01 5.214820 0.01 
1 1 1 -27 4  23 o 14.41712 2.038155  32.60551       7.980994 14.88002      -113.6 21.13597       14.69483 37.40424       9.505055 10.25221 3.824644 15.23556 2.304939 -4.983352      4.465495 0.05 
1 1 1 -27 4  24 o 10.72808 2.760471  20.45436       8.321713 10.45466      -40.8  27.94233       14.14019 16.48671       10.29295 11.39141 3.794439 9.293574 3.234677 2.097835       4.986071 0.03 
1 1 1 -27 4  25 o 12.92122 2.312634  28.03510       8.042185 15.42790      67.0   23.50546       10.56160 34.28555       12.40662 10.84775 3.238569 13.06973 3.374473 -2.221978      4.677114 0.05 
1 1 1 -27 4  26 o 10.48715 2.768588  20.65450       8.229825 12.73860      -134.7 11.25877       10.84435 33.41516       12.63790 7.776037 3.168988 12.44902 3.492444 -4.672978      4.715893 0.04 
1 1 1 -27 4  27 o 8.394570 2.968648  14.49580       8.692514 3.721473      92.1   11.52647       12.15964 17.59914       12.43099 7.640195 3.251482 8.660647 3.440079 -1.020452      4.733528 0.01 
1 1 1 -27 5  1  o 18.25977 2.381495  48.58828       11.86020 2.393286      169.0  61.09194       17.64579 38.28528       16.01786 20.19192 3.237247 15.75088 3.702726 4.441037       4.918328 0.00 
1 1 1 -27 5  2  o 5.186318 2.425734  -8.164628      8.748857 8.136523      7.7    -4.886313      12.16214 -11.68029      12.59470 6.804623 3.059374 6.188759 2.899715 0.6158638      4.215224 0.00 
1 1 1 -27 5  3  o 31.99347 1.682756  145.3321       14.98869 11.57740      146.9  145.2431       22.21939 145.4063       20.30426 31.66497 2.532649 31.78057 2.302339 -0.1156044     3.422730 0.03 
1 1 1 -27 5  4  o 10.87191 3.309770  17.60851       10.95377 4.625432      -19.0  13.32166       15.44862 21.94268       15.53366 10.44907 3.916748 12.16164 3.973783 -1.712576      5.579594 0.00 
1 1 1 -27 5  5  o 27.31160 1.831694  106.4101       13.89608 11.44897      104.9  91.19565       20.26875 119.9042       19.08839 24.84867 2.978831 28.79403 2.394419 -3.945358      3.821868 0.03 
1 1 1 -27 5  6  o 18.61394 2.270041  50.35305       11.56155 18.19841      -118.8 40.73035       17.04201 58.55832       15.73688 16.18044 3.829706 19.85872 2.923739 -3.678278      4.818184 0.03 
1 1 1 -27 5  7  o 5.586792 2.674411  -15.49329      11.87399 13.40637      -88.1  -8.671103      13.35426 -41.24995      25.94794 6.723102 3.092845 7.679283 3.742167 -0.9561815     4.854844 0.01 
1 1 1 -27 5  8  o 9.309225 3.181470  12.02877       9.940723 14.31623      135.6  19.62709       15.04210 6.137287       13.24531 11.59045 3.914204 8.714476 3.520215 2.875970       5.264305 0.01 
1 1 1 -27 5  9  o 18.30593 2.954061  50.21040       14.59432 11.53553      113.2  -4.172738      35.24698 61.46334       16.03330 11.64493 5.224102 20.31088 2.908324 -8.665951      5.979095 0.02 
1 1 1 -27 5  10 o 12.43167 3.545633  23.93387       12.91660 15.13802      -24.8  36.30378       33.49340 21.77278       13.99951 15.34270 5.763767 11.94076 3.759923 3.401943       6.881717 0.02 
1 1 1 -27 5  11 o 25.39033 1.963364  92.85172       13.81959 14.96404      1.6    107.6700       23.47029 84.98782       17.09773 26.71852 3.208184 24.01997 2.588563 2.698547       4.122269 0.04 
1 1 1 -27 5  12 o 33.15001 1.590925  156.6359       14.69178 17.22897      119.6  147.4607       21.85487 164.2009       19.84489 31.71051 2.486679 33.68646 2.119284 -1.975950      3.267252 0.07 
1 1 1 -27 5  13 o 30.98737 1.638973  137.3355       14.13905 20.02430      -109.4 130.2974       20.86560 143.3110       19.22613 29.70317 2.538613 31.36315 2.208241 -1.659973      3.364652 0.08 
1 1 1 -27 5  14 f 24.13922 2.057436  84.92277       13.74375 21.93990      38.5   83.98252       17.82764 86.30025       21.57819 23.62864 2.751946 23.55291 3.375504 0.7573509E-01  4.355139 0.07 
1 1 1 -27 5  15 o 8.272726 3.132904  8.429569       9.940568 16.00308      127.5  27.08660       14.84837 -6.724175      13.38189 12.85265 3.840646 6.792581 3.114182 6.060066       4.944562 0.02 
1 1 1 -27 5  16 o 21.82333 1.880186  69.47410       11.35224 24.32409      -88.3  71.29507       16.44412 67.81603       15.69132 21.58211 2.792530 21.08392 2.727630 0.4981861      3.903612 0.08 
1 1 1 -27 5  17 o 23.05872 2.199944  79.13683       14.00128 16.49119      60.9   78.31615       17.11001 80.80025       24.35946 22.54324 2.775083 21.72057 4.165584 0.8226738      5.005314 0.06 
1 1 1 -27 5  18 o 5.055464 2.370591  -7.125732      8.445982 6.522184      -60.6  -10.45670      12.45794 -4.292473      11.48958 6.028602 2.843109 6.404320 2.916870 -0.3757186     4.073255 0.00 
1 1 1 -27 5  19 o 21.51188 1.863207  68.55712       11.08794 17.33684      -150.6 58.78388       15.61159 78.50542       15.75078 19.05629 3.033846 22.49376 2.551286 -3.437471      3.963998 0.07 
1 1 1 -27 5  20 o 7.065392 3.036286  2.746733       10.79221 11.98426      47.1   4.340794       20.53955 2.138802       12.68428 8.961921 4.006594 7.393986 3.233579 1.567935       5.148673 0.01 
1 1 1 -27 5  21 o 5.043487 2.359328  -5.832322      8.282197 14.67551      164.5  -8.343450      12.54629 -3.892886      11.02602 6.063058 2.857462 6.127206 2.815646 -0.6414843E-01 4.011602 0.01 
1 1 1 -27 5  22 o 8.428705 2.598147  11.81411       6.723209 3.437510      -69.5  4.480781       13.81337 14.09063       7.696339 7.669091 3.363608 9.094672 2.775445 -1.425581      4.360843 0.01 
1 1 1 -27 5  23 o 6.284680 2.798736  0.6987051      9.920376 4.555845      -130.8 -5.114306      12.60529 10.15780       16.07967 6.218948 2.909679 8.515659 3.683126 -2.296711      4.693788 0.01 
1 1 1 -27 5  24 o 4.080431 1.985544  -10.06204      7.232065 7.062636      -90.4  4.981369       13.71207 -15.85944      8.512291 7.393977 3.291715 4.064440 2.012161 3.329537       3.858002 0.01 
1 1 1 -27 5  25 o 6.977616 2.932306  6.662617       9.685969 5.518985      73.7   18.80288       14.72824 -2.589580      12.85759 9.222013 3.716728 6.281124 2.938731 2.940890       4.738166 0.01 
1 1 1 -27 5  26 o 9.274250 2.818528  16.59103       7.948131 2.974515      48.6   9.902327       10.43640 25.82782       12.26424 7.471862 3.083864 10.65952 3.533279 -3.187654      4.689806 0.01 
1 1 1 -27 5  27 o 8.902509 3.271772  17.87359       10.68142 1.574106      -51.7  18.94790       12.09247 14.05936       22.78525 8.926836 3.436964 8.041097 3.807995 0.8857393      5.129673 0.00 
1 1 1 -27 6  1  o 26.28105 2.355225  99.90767       17.11046 1.995489      -127.9 85.89920       46.00473 102.1566       18.43280 21.93499 6.802349 26.51329 2.518589 -4.578304      7.253637 0.00 
1 1 1 -27 6  2  o 12.52505 2.971507  23.74954       10.24070 27.28097      91.4   31.54205       14.73357 16.46640       14.24390 14.28266 3.672032 10.88933 3.804203 3.393332       5.287323 0.03 
1 1 1 -27 6  3  o 6.208186 2.726012  -1.749805      9.096581 37.52232      -122.4 10.26584       13.54444 -11.62297      12.27766 9.549400 3.647335 6.084212 2.854641 3.465188       4.631633 0.02 
1 1 1 -27 6  4  o 10.57016 3.122120  16.71720       9.857684 11.99486      53.9   22.98907       14.67347 11.55824       13.30807 12.32378 3.844887 9.751376 3.639328 2.572404       5.294135 0.01 
1 1 1 -27 6  5  o 36.45944 1.603372  188.5609       16.29265 12.42142      84.2   188.5168       24.16758 188.5976       22.05907 36.11379 2.409016 36.22680 2.189671 -0.1130142     3.255460 0.04 
1 1 1 -27 6  6  o 48.72445 1.528799  336.1599       20.78597 14.90207      -149.4 356.5251       30.65369 318.8253       28.28106 49.82070 2.207710 47.13990 2.153001 2.680801       3.083731 0.06 
1 1 1 -27 6  7  o 18.04436 2.330943  47.56813       11.47698 21.82997      -41.8  63.00360       17.67462 36.31465       15.09154 20.45578 3.197178 15.29957 3.592335 5.156207       4.809035 0.04 
1 1 1 -27 6  8  o 10.35740 3.193460  16.00848       10.15640 22.73396      -16.0  22.33707       15.42774 11.16794       13.49261 12.15694 3.959416 9.662599 3.652067 2.494345       5.386517 0.02 
1 1 1 -27 6  9  o 24.01614 1.896252  82.82344       12.62043 8.728350      122.6  109.7011       19.21532 62.43346       16.73634 27.38282 2.540621 20.39179 3.029536 6.991028       3.953839 0.02 
1 1 1 -27 6  10 o 26.66542 2.359530  103.6382       17.39739 7.424050      14.9   0.000000       0.000000 103.6382       17.39739 ?        ?        26.66542 2.359530 ?              ?        0.02 
1 1 1 -27 6  11 o 14.23992 3.402907  31.70772       13.35336 9.013145      -82.0  -6.145479      32.11477 39.62017       14.68281 10.84354 4.914224 15.95320 3.398340 -5.109656      5.974806 0.01 
1 1 1 -27 6  12 o 15.50041 2.556371  36.00885       10.68518 7.422323      -142.1 34.03834       16.45007 37.44704       14.05358 14.50849 3.951973 15.47529 3.347872 -0.9667931     5.179415 0.01 
1 1 1 -27 6  13 o 25.99116 1.732961  97.10784       12.51230 17.43003      -121.9 100.3178       18.53792 94.42179       16.95762 25.98050 2.588290 25.28876 2.429956 0.6917400      3.550202 0.06 
1 1 1 -27 6  14 o 18.40077 2.249621  50.09056       11.32506 9.729212      -32.5  47.51134       16.77283 52.25168       15.35327 17.21041 3.603937 18.36537 3.102605 -1.154966      4.755473 0.03 
1 1 1 -27 6  15 o 9.338604 3.680130  10.26063       14.12296 23.29391      112.6  10.26063       14.12296 0.000000       0.000000 9.338604 3.680130 ?        ?        ?              ?        0.03 
1 1 1 -27 6  16 o 26.49021 1.718796  101.6150       12.65230 16.41987      -113.7 95.34659       18.25659 107.4078       17.55040 25.06434 2.647006 26.82458 2.365991 -1.760237      3.550289 0.07 
1 1 1 -27 6  17 o 16.80550 2.326296  42.73925       10.63005 4.060870      0.9    54.33267       15.78695 33.12291       14.37797 18.41719 3.183165 14.02132 3.639054 4.395865       4.834796 0.01 
1 1 1 -27 6  18 o 4.807108 2.289092  -9.305372      8.460899 8.813328      -112.6 -8.765761      12.55436 -9.754416      11.45245 6.203953 2.903030 5.780020 2.725902 0.4239330      3.982226 0.01 
1 1 1 -27 6  19 o 11.85449 3.193539  23.70567       10.81290 17.18951      107.6  23.75692       17.20190 23.67220       13.90299 11.49282 4.162975 11.57162 3.757939 -0.7880020E-01 5.608250 0.04 
1 1 1 -27 6  20 o 18.89783 2.021773  54.15787       10.50901 8.530509      -52.6  48.93236       14.58185 59.80516       15.15892 17.02559 3.182469 19.09275 2.935637 -2.067165      4.329673 0.03 
1 1 1 -27 6  21 o 19.18594 2.457220  58.68681       12.86961 4.569988      -159.3 63.63187       23.69719 56.61818       15.32686 17.07542 4.779466 18.18380 3.129757 -1.108374      5.713027 0.02 
1 1 1 -27 6  22 o 12.39339 2.437794  25.12194       8.140206 9.456255      -62.8  27.98942       14.37699 23.76894       9.875656 11.82396 3.819991 11.59581 3.019140 0.2281532      4.869039 0.03 
1 1 1 -27 6  23 o 8.947802 2.807983  14.10641       7.814507 9.287448      142.7  11.59122       13.92580 15.26246       9.441094 8.486521 3.537608 9.146391 3.100923 -0.6598701     4.704296 0.02 
1 1 1 -27 6  24 o 11.00750 3.289478  23.94468       10.89216 3.115097      -146.2 16.92050       15.37931 31.01385       15.42848 9.100249 3.748523 11.61842 3.963681 -2.518175      5.455473 0.01 
1 1 1 -27 6  25 o 9.417718 3.062505  17.43322       9.231734 12.39911      -15.9  16.55901       14.93961 17.97324       11.74181 8.814054 3.668326 9.224678 3.423147 -0.4106245     5.017425 0.03 
1 1 1 -27 6  26 o 18.04535 2.531901  57.79138       12.41436 9.533646      114.0  64.35738       14.80807 42.26210       22.77317 18.32254 2.996148 10.95537 4.541680 7.367173       5.440933 0.05 
1 1 1 -27 6  27 o 8.356958 3.883023  19.11630       21.83491 3.901359      -83.1  0.000000       0.000000 19.11630       21.83491 ?        ?        8.356958 3.883023 ?              ?        0.01 
1 1 1 -27 7  1  o 12.72962 2.887102  24.51250       10.03103 12.48730      -175.2 22.28583       14.20534 26.72711       14.16678 12.12695 3.782994 13.14954 3.700757 -1.022593      5.292130 0.01 
1 1 1 -27 7  2  o 15.73467 2.506959  36.52728       10.65138 18.66986      -117.1 22.15462       15.28953 50.07974       14.84686 12.15696 3.940326 18.29313 3.009493 -6.136167      4.958147 0.02 
1 1 1 -27 7  3  o 8.082052 3.341844  3.739062       12.28604 20.65049      47.9   -20.43400      43.63238 5.820744       12.80413 11.87546 5.507974 8.566249 3.460824 3.309212       6.505004 0.01 
1 1 1 -27 7  4  o 33.23728 2.059212  158.4027       19.02827 6.211886      86.0   166.6681       22.67135 138.7030       35.00065 33.93906 2.406538 29.83075 4.325576 4.108315       4.949953 0.02 
1 1 1 -27 7  5  o 7.326146 2.950819  4.101229       9.277320 17.14451      -124.5 9.841581       14.17898 -0.1959242     12.26779 9.557573 3.710365 7.449279 3.219481 2.108294       4.912420 0.01 
1 1 1 -27 7  6  o 6.286086 2.767375  -1.900132      9.430639 10.35810      150.2  -6.418535      14.98806 1.061093       12.13357 7.428293 3.362746 7.593188 3.240254 -0.1648951     4.669829 0.01 
1 1 1 -27 7  7  o 36.92229 1.797540  194.5274       18.48719 3.526165      94.4   218.6118       25.29883 166.9286       27.08182 38.86773 2.340547 33.62467 2.911422 5.243061       3.735577 0.01 
1 1 1 -27 7  8  o 15.16810 2.720593  34.49013       11.10579 15.00821      105.2  36.69835       17.50418 33.00230       14.36802 15.17822 4.051921 14.53924 3.564907 0.6389828      5.396909 0.02 
1 1 1 -27 7  9  o 9.838138 3.898089  10.03607       15.92399 21.36693      -79.4  10.03607       15.92399 0.000000       0.000000 9.838138 3.898089 ?        ?        ?              ?        0.02 
1 1 1 -27 7  10 o 18.89954 2.273575  52.33848       11.76444 8.823558      124.8  47.73464       18.07800 55.72033       15.49414 17.34274 3.833100 19.20299 2.984846 -1.860256      4.858185 0.02 
1 1 1 -27 7  11 o 16.04798 2.616121  38.61725       11.32605 17.26245      -132.4 47.03149       18.24797 33.34453       14.44524 17.12259 3.901724 14.50661 3.584994 2.615987       5.298644 0.03 
1 1 1 -27 7  12 o 7.874104 3.281971  3.665660       11.98402 12.11243      48.5   40.31419       33.35476 -1.766495      12.84150 15.36374 5.755973 7.293306 3.219277 8.070438       6.595072 0.01 
1 1 1 -27 7  13 o 11.07286 3.193102  19.18168       10.42046 15.04883      151.3  35.64734       16.30263 7.807281       13.54978 14.75344 3.897491 8.887088 3.570806 5.866349       5.285933 0.02 
1 1 1 -27 7  14 o 12.56321 3.449136  25.38450       12.47345 15.05548      -89.7  23.31550       15.21821 29.61976       21.77328 12.02859 3.933408 13.32423 4.699596 -1.295642      6.128450 0.03 
1 1 1 -27 7  15 o 12.33577 2.903244  23.93181       9.838421 10.18644      26.8   21.04509       14.71157 26.26739       13.23286 11.45647 3.870957 12.66631 3.580852 -1.209844      5.273216 0.02 
1 1 1 -27 7  16 o 21.38216 1.894821  67.00660       11.20252 2.754379      146.3  71.67825       16.70934 63.19233       15.09838 21.51768 2.849378 20.26338 2.736809 1.254295       3.950833 0.01 
1 1 1 -27 7  17 o 20.53572 2.243605  63.39558       12.66344 7.470767      -20.9  60.82037       15.86969 67.90965       21.01099 19.59666 2.993315 19.94368 3.910594 -0.3470249     4.924701 0.03 
1 1 1 -27 7  18 o 22.47971 2.022666  75.43242       12.56787 7.387533      171.6  53.18570       21.28863 87.33368       15.57081 16.82344 4.458220 23.93141 2.359459 -7.107969      5.044082 0.03 
1 1 1 -27 7  19 o 5.038899 2.377801  -7.710683      8.737943 6.564992      57.1   0.1781474      12.76870 -14.65888      11.98330 7.177994 3.187123 5.439633 2.625070 1.738361       4.129012 0.01 
1 1 1 -27 7  20 o 13.56283 3.053475  31.21796       11.29094 9.633437      -145.0 36.10245       13.97063 22.01907       19.17228 14.18539 3.537294 10.87663 4.287335 3.308760       5.558209 0.03 
1 1 1 -27 7  21 o 15.24966 2.019630  35.90766       8.393496 9.294778      84.3   30.71653       15.39952 38.10161       10.01128 12.42325 3.947463 15.42789 2.400643 -3.004648      4.620124 0.03 
1 1 1 -27 7  22 o 15.11441 2.356743  36.90094       9.627588 5.288132      -8.6   22.34372       22.67721 40.10166       10.63346 10.35126 4.423823 15.61887 2.522714 -5.267618      5.092572 0.02 
1 1 1 -27 7  23 o 5.676455 2.572948  -1.176868      8.807817 12.40876      123.8  1.536659       13.88492 -3.003989      11.39358 7.092373 3.220967 6.098845 2.823805 0.9935279      4.283515 0.02 
1 1 1 -27 7  24 o 6.905677 2.820590  6.703567       8.614357 1.792905      -8.8   12.26352       14.70649 3.799521       10.62857 8.349625 3.565294 6.709281 2.946320 1.640344       4.625162 0.00 
1 1 1 -27 7  25 o 7.628234 3.394563  8.338645       14.56650 7.280103      -130.5 -3.357288      22.01061 17.45293       19.43014 7.332324 3.543176 8.811915 3.920961 -1.479592      5.284698 0.01 
1 1 1 -27 7  26 f 12.33497 4.698851  53.01383       22.44193 2.988002      -44.1  0.000000       0.000000 53.01383       22.44193 ?        ?        12.33497 4.698851 ?              ?        0.01 
1 1 1 -27 7  27 o 12.28990 3.283548  32.81942       11.48910 2.971421      75.1   38.87813       13.70549 18.49755       21.07193 12.75617 3.656857 8.268684 3.832549 4.487482       5.297267 0.01 
1 1 1 -27 8  1  o 21.75301 1.980700  68.10630       11.90596 6.751028      -154.7 67.97744       17.49604 68.21745       16.24826 21.33178 3.019978 21.47680 2.772479 -0.1450233     4.099622 0.01 
1 1 1 -27 8  2  o 19.62014 2.123109  55.73759       11.45299 18.24415      -14.3  50.82820       16.82405 59.97764       15.63516 18.23022 3.428969 20.08483 2.867588 -1.854610      4.469999 0.03 
1 1 1 -27 8  3  o 28.49949 2.150081  117.0493       16.99370 35.05484      141.3  101.0880       19.95757 159.1370       32.40794 26.20967 2.767154 32.39368 3.643930 -6.184010      4.575518 0.08 
1 1 1 -27 8  4  o 33.26309 2.025956  158.7539       18.73868 22.04702      -34.7  118.2308       45.25552 167.1392       20.58635 25.85555 6.319102 34.06579 2.174317 -8.210241      6.682717 0.06 
1 1 1 -27 8  5  o 20.68706 2.091545  61.88233       11.92275 12.07411      -26.9  60.63992       18.00026 62.85349       15.91438 19.97383 3.343652 20.56426 2.846123 -0.5904293     4.390949 0.02 
1 1 1 -27 8  6  o 25.01671 1.847442  89.68047       12.82144 22.39834      91.1   98.55118       19.45048 82.86404       17.05020 25.85960 2.733463 23.74549 2.613173 2.114107       3.781599 0.05 
1 1 1 -27 8  7  o 25.94227 1.891032  96.59856       13.61209 38.34539      -160.6 82.78636       22.29118 104.8116       17.18914 23.24237 3.544756 26.85418 2.313567 -3.611809      4.232953 0.10 
1 1 1 -27 8  8  o 26.66859 2.012701  102.5321       14.88582 12.95507      -92.1  110.0913       20.25405 93.65266       21.95174 27.31709 2.688596 24.88557 3.233657 2.431519       4.205364 0.04 
1 1 1 -27 8  9  o 14.69087 2.714046  32.54628       10.72949 13.01752      16.4   34.65308       17.47674 31.27186       13.59264 14.66093 4.104822 14.12208 3.470247 0.5388441      5.375144 0.02 
1 1 1 -27 8  10 o 9.211737 3.181915  11.97057       9.951343 17.78668      -13.2  17.19487       16.68327 9.085173       12.39852 11.10966 4.087907 8.974060 3.473501 2.135598       5.364345 0.02 
1 1 1 -27 8  11 o 20.01468 2.087958  58.44044       11.50415 16.61349      167.1  64.46611       18.30370 54.50582       14.79067 20.41510 3.323253 18.96924 2.881283 1.445854       4.398386 0.04 
1 1 1 -27 8  12 o 6.438066 2.785221  -0.5217839E-01 9.199728 14.51955      85.8   -13.99999      14.83539 8.662780       11.72677 6.542413 3.090614 8.707162 3.375934 -2.164749      4.576988 0.01 
1 1 1 -27 8  13 o 15.47823 4.293664  40.54264       19.21781 9.219704      -116.1 45.79509       33.17074 37.88884       23.57807 15.76276 5.770116 14.75281 4.899346 1.009953       7.569533 0.02 
1 1 1 -27 8  14 o 6.410252 2.894930  -3.921958      11.02950 12.18154      -127.1 -24.94094      29.57405 -0.5261545     11.88711 8.881162 4.243085 7.122581 3.122200 1.758580       5.268008 0.01 
1 1 1 -27 8  15 o 12.32320 2.848624  23.92330       9.611433 13.50607      18.1   10.03656       14.47713 34.86842       12.85265 9.279188 3.703644 14.74404 3.211217 -5.464854      4.901928 0.03 
1 1 1 -27 8  16 o 10.42984 3.045662  17.44520       9.426529 3.790025      130.0  25.54660       14.43761 11.42535       12.44539 12.27367 3.811437 9.164035 3.497182 3.109637       5.172750 0.01 
1 1 1 -27 8  17 o 8.928637 3.161464  12.05491       9.860906 13.53337      118.3  23.50865       17.00340 6.250536       12.10431 11.65983 4.149140 8.071225 3.325185 3.588603       5.317163 0.02 
1 1 1 -27 8  18 o 7.859653 3.109410  7.513597       10.11784 16.05198      -81.5  -6.579142      13.41813 26.08678       15.40415 6.600351 3.058940 12.03463 3.958593 -5.434283      5.002756 0.02 
1 1 1 -27 8  19 o 19.72660 2.343929  60.35846       12.66609 8.289107      46.1   50.27074       16.33517 75.56762       20.05763 16.93245 3.565830 20.85055 3.571516 -3.918100      5.046867 0.03 
1 1 1 -27 8  20 o 6.225930 2.823017  -2.144744      10.61462 6.366622      166.1  1.639503       13.52007 -8.225164      17.13783 7.374634 3.276703 7.096524 3.343024 0.2781100      4.681088 0.01 
1 1 1 -27 8  21 o 7.908128 2.712812  10.14662       7.229332 7.352141      15.6   10.87755       14.37025 9.898952       8.364940 8.657875 3.600077 7.908490 2.897177 0.7493849      4.621058 0.01 
1 1 1 -27 8  22 o 20.30015 2.078378  64.64680       11.62162 2.469468      -15.0  31.37374       15.81940 103.6596       17.12960 12.10699 4.012840 25.20444 2.463972 -13.09745      4.708932 0.01 
1 1 1 -27 8  23 o 11.29891 3.063672  23.83476       9.912747 5.738683      90.8   14.10901       24.14881 25.80563       10.87083 9.096576 4.175288 11.58967 3.234654 -2.493092      5.281668 0.02 
1 1 1 -27 8  24 o 14.19613 3.927185  44.95875       16.10167 8.607290      -165.4 53.79681       25.36887 38.99648       20.83665 12.79934 4.964623 11.69362 4.509141 1.105723       6.706701 0.04 
1 1 1 -27 8  25 o 9.550661 4.109839  25.43747       19.82376 4.037192      -84.8  0.000000       0.000000 25.43747       19.82376 ?        ?        9.550661 4.109839 ?              ?        0.01 
1 1 1 -27 8  26 o 13.98202 3.056307  38.87346       11.60531 6.279913      15.5   47.01493       13.85683 19.74651       21.23906 14.85204 3.411335 8.570803 3.927155 6.281239       5.201898 0.03 
1 1 1 -27 9  1  o 13.33456 3.446253  27.61260       12.93141 8.739540      46.4   26.22129       14.69464 32.38885       27.22638 12.96448 3.807297 14.50420 5.239586 -1.539720      6.476787 0.01 
1 1 1 -27 9  2  o 8.989286 3.077590  11.23360       9.303071 17.06684      134.6  24.84114       13.69800 -0.4165787     12.67458 12.64748 3.665147 7.509125 3.258799 5.138355       4.904393 0.01 
1 1 1 -27 9  3  o 9.777255 3.078921  14.11647       9.387368 8.927426      -4.0   15.66376       13.64838 12.72734       12.93205 10.57554 3.721612 9.867622 3.604282 0.7079201      5.180853 0.01 
1 1 1 -27 9  4  o 28.55203 1.707768  116.3217       13.56087 15.75694      -73.2  99.84162       19.55059 131.6027       18.82588 26.01961 2.729960 30.14904 2.251218 -4.129433      3.538455 0.04 
1 1 1 -27 9  5  o 15.83580 3.188004  38.39096       13.61627 22.78470      67.4   157.6665       44.69530 26.18856       14.29581 30.64253 5.418865 12.94413 3.742232 17.69840       6.585469 0.03 
1 1 1 -27 9  6  o 20.15064 2.140463  58.99505       11.86643 2.602316      -28.5  54.44612       18.56807 62.13558       15.42813 18.67781 3.689124 20.42971 2.774608 -1.751902      4.616069 0.01 
1 1 1 -27 9  7  o 21.90584 1.914407  69.15949       11.59908 10.83416      -131.0 78.84859       18.23266 62.57226       15.03350 22.96680 2.906419 20.52633 2.685792 2.440472       3.957366 0.02 
1 1 1 -27 9  8  o 37.07914 1.540082  195.5656       15.91982 21.67408      10.9   224.0826       25.24000 176.7255       20.51533 39.26389 2.311053 34.97018 2.109570 4.293713       3.129098 0.09 
1 1 1 -27 9  9  o 35.32729 1.608837  178.0204       15.83769 15.84975      169.3  194.1462       24.05920 165.6889       21.03912 36.46026 2.374763 33.75112 2.243891 2.709141       3.267192 0.06 
1 1 1 -27 9  10 o 36.25260 1.549300  187.3723       15.65607 15.77973      60.7   192.3525       24.25161 183.8136       20.50023 36.22160 2.410125 35.62708 2.068422 0.5945206      3.176015 0.07 
1 1 1 -27 9  11 o 22.49323 2.361105  74.66255       14.61716 10.98367      -131.6 65.23537       18.56830 90.02420       23.70282 20.46756 3.363855 23.89180 3.667943 -3.424240      4.976879 0.03 
1 1 1 -27 9  12 o 14.99784 2.632153  34.18213       10.62728 7.537694      -42.7  42.27833       16.35592 28.26678       13.98056 16.15725 3.702701 13.21000 3.661300 2.947250       5.207217 0.01 
1 1 1 -27 9  13 o 5.344096 2.478613  -6.441786      8.835186 14.25485      97.7   5.494655       14.28314 -13.83983      11.24462 8.592827 3.582376 5.424036 2.598122 3.168791       4.425343 0.01 
1 1 1 -27 9  14 o 9.831936 3.408089  14.62353       11.42050 4.456221      -165.6 20.37671       29.25224 13.58891       12.40497 12.28038 5.123756 9.693374 3.531689 2.587006       6.222998 0.01 
1 1 1 -27 9  15 o 11.10005 3.404828  20.06333       11.56365 14.38471      -6.4   -7.083151      28.24911 25.52773       12.67416 9.611689 4.448914 12.41151 3.502936 -2.799824      5.662455 0.02 
1 1 1 -27 9  16 o 10.73544 2.999350  18.65390       9.341564 9.673807      -175.5 14.32342       14.06396 22.07286       12.49645 9.845493 3.726920 11.47354 3.543120 -1.628049      5.142337 0.02 
1 1 1 -27 9  17 o 6.926054 2.864544  3.888844       9.030132 5.930092      -156.9 3.577935       13.32919 4.152592       12.27671 7.847632 3.373421 7.716212 3.274823 0.1314201      4.701535 0.01 
1 1 1 -27 9  18 o 10.72788 3.336327  19.70002       11.05802 12.22257      -28.9  7.756786       14.08599 38.88190       17.85139 8.504483 3.552461 14.31635 4.194201 -5.811871      5.496481 0.02 
1 1 1 -27 9  19 o 26.16802 1.937142  103.1018       14.06218 6.782051      48.1   92.66855       17.77764 120.5415       22.98451 24.01948 2.695567 26.84807 3.122343 -2.828590      4.124937 0.04 
1 1 1 -27 9  20 o 26.69432 1.546579  105.0963       11.48519 11.18147      82.7   80.39040       18.49977 120.5906       14.65049 21.64996 3.150816 28.26643 1.865544 -6.616468      3.661680 0.06 
1 1 1 -27 9  21 o 12.11469 2.630561  24.61511       8.648032 3.010464      4.7    -7.236835      14.93215 40.69114       10.60825 6.593599 3.110508 15.79631 2.485725 -9.202713      3.981719 0.01 
1 1 1 -27 9  22 o 7.091738 2.763584  7.372964       7.889497 2.337666      -139.4 1.343527       14.81967 9.757645       9.319985 7.257200 3.308174 7.790193 3.012557 -0.5329928     4.474318 0.00 
1 1 1 -27 9  23 o 7.661655 3.353502  7.358777       13.66823 2.803964      -106.8 4.151731       23.58093 8.981413       16.77331 8.236957 3.892734 8.136838 3.630363 0.1001186      5.322867 0.01 
1 1 1 -27 9  24 o 9.869144 4.049143  24.65449       17.85285 1.076536      -64.1  0.000000       0.000000 24.65449       17.85285 ?        ?        9.869144 4.049143 ?              ?        0.00 
1 1 1 -27 9  25 o 8.921856 3.709178  19.29039       15.25052 9.503862      102.4  25.68573       23.53166 14.65901       20.02517 9.213585 4.187779 8.311383 3.810148 0.9022017      5.661689 0.02 
1 1 1 -27 9  26 o 6.730560 2.921209  6.555895       10.18668 3.912365      -124.8 -2.151628      11.92662 30.03990       19.58646 5.904217 2.783644 9.649161 4.117193 -3.744944      4.969905 0.01 
1 1 1 -27 10 1  o 5.786539 2.651090  -5.892033      9.675157 5.977983      70.9   -22.68277      12.43182 19.89928       15.40765 5.198417 2.545419 11.58012 3.960753 -6.381703      4.708155 0.00 
1 1 1 -27 10 2  o 8.254784 3.039038  8.458358       9.222459 14.26364      -106.6 8.129527       13.11230 8.780281       12.97386 8.976023 3.543295 9.068112 3.540991 -0.9208965E-01 5.009347 0.01 
1 1 1 -27 10 3  o 17.70295 2.196466  45.80025       10.63088 19.08942      15.4   28.58892       14.95771 63.36883       15.11215 13.45300 3.808388 20.66300 2.680848 -7.210000      4.657335 0.03 
1 1 1 -27 10 4  o 14.04488 2.607733  29.61488       9.856113 13.32418      -154.8 31.39580       15.13719 28.30416       12.98607 14.07826 3.772379 13.45848 3.440734 0.6197824      5.105829 0.02 
1 1 1 -27 10 5  o 12.26872 2.858060  23.00254       9.613976 5.342439      -99.5  18.76557       13.85340 26.93885       13.35284 11.21127 3.756181 13.10326 3.556952 -1.891984      5.173085 0.01 
1 1 1 -27 10 6  o 17.64000 2.172154  45.50642       10.47951 13.93029      -14.0  45.48541       16.43554 45.52081       13.60345 17.04045 3.566813 17.34967 2.909275 -0.3092270     4.602829 0.02 
1 1 1 -27 10 7  o 6.913503 3.023758  -1.045230      11.09403 24.07384      103.5  -15.66734      39.79316 0.1870565      11.55205 11.27693 5.240539 7.233757 3.125238 4.043170       6.101668 0.01 
1 1 1 -27 10 8  o 5.756049 2.612787  -4.452723      9.122598 9.037020      177.9  -12.87564      14.29306 1.337084       11.85021 6.515060 3.064096 7.481905 3.197737 -0.9668455     4.428792 0.00 
1 1 1 -27 10 9  o 23.10291 1.853520  77.05920       11.86365 8.582820      -120.8 103.1128       19.42157 61.55091       14.98415 26.31040 2.679429 20.25362 2.716433 6.056782       3.815540 0.02 
1 1 1 -27 10 10 o 24.54378 2.199167  88.21883       14.92065 14.36135      -58.6  91.74749       18.83340 82.27074       24.45191 24.70595 2.776450 22.54524 4.029845 2.160715       4.893703 0.04 
1 1 1 -27 10 11 o 17.38529 2.585744  45.57283       12.17789 15.61565      156.1  46.12300       16.86799 44.97391       17.59958 16.90275 3.676735 16.57046 3.871651 0.3322945      5.339294 0.04 
1 1 1 -27 10 12 o 7.743784 2.998092  6.752203       9.238674 15.43251      -19.5  3.755516       15.23600 8.494756       11.61832 8.538099 3.636820 8.587733 3.351627 -0.4963398E-01 4.945691 0.01 
1 1 1 -27 10 13 o 11.00046 3.053415  19.20656       9.715655 7.439950      77.6   24.63818       15.25796 15.50230       12.60035 12.20607 3.934578 10.13525 3.575088 2.070822       5.316216 0.01 
1 1 1 -27 10 14 o 10.64609 3.112086  18.13371       9.837646 19.49675      -174.8 16.16196       17.62535 19.02595       11.85633 10.63754 4.134788 10.85685 3.465278 -0.2193193     5.394870 0.03 
1 1 1 -27 10 15 o 8.994405 3.337782  11.54704       11.16362 20.86741      38.7   -17.00033      28.05603 16.91712       12.16840 8.834105 4.195750 10.27792 3.519742 -1.443816      5.476578 0.03 
1 1 1 -27 10 16 o 20.45495 2.935454  66.58639       16.29578 11.93559      -96.2  42.98780       31.33008 75.33846       19.07979 14.20530 5.515177 21.45987 3.286766 -7.254568      6.420281 0.04 
1 1 1 -27 10 17 o 23.32149 2.096522  81.94840       13.51486 11.82007      10.4   67.70100       17.31274 104.1752       21.62403 20.29575 3.155658 25.25454 3.131752 -4.958788      4.445902 0.05 
1 1 1 -27 10 18 o 12.12222 3.156663  25.15077       10.79477 6.191552      -167.0 19.22617       13.85627 34.29857       17.21770 10.45489 3.742739 13.31317 4.166608 -2.858283      5.600778 0.01 
1 1 1 -27 10 19 o 13.17089 3.953104  33.66164       15.70453 6.792799      140.0  33.66164       15.70453 0.000000       0.000000 13.17089 3.953104 ?        ?        ?              ?        0.02 
1 1 1 -27 10 20 o 9.002241 3.316287  13.88005       10.98479 5.941079      10.8   12.64301       14.15453 15.75328       17.41800 8.937370 3.628566 9.600109 3.975180 -0.6627388     5.382244 0.01 
1 1 1 -27 10 21 f 4.638266 2.162980  -4.388688      6.872573 7.609601      -66.9  3.277123       14.06316 -6.793848      7.877274 7.440400 3.321594 4.707443 2.232142 2.732957       4.001931 0.01 
1 1 1 -27 10 22 o 8.510389 3.533154  12.48385       13.80987 9.405326      -175.2 14.99321       24.39044 11.29981       16.75411 9.235787 4.223031 8.518224 3.720963 0.7175636      5.628459 0.02 
1 1 1 -27 10 23 o 9.949439 4.093992  24.10067       18.31929 4.542754      41.6   0.000000       0.000000 24.10067       18.31929 ?        ?        9.949439 4.093992 ?              ?        0.01 
1 1 1 -27 10 24 o 5.307137 2.605963  -15.39221      13.31629 9.187984      54.7   7.052596       22.15208 -28.09198      16.66305 7.975585 3.770334 5.320510 2.662700 2.655075       4.615777 0.01 
1 1 1 -27 10 25 o 7.501114 3.363568  9.089202       14.59317 4.985379      -168.9 9.682281       23.59301 8.721691       18.57217 7.943686 3.793720 7.674794 3.571182 0.2688928      5.210149 0.01 
1 1 1 -27 11 1  o 26.76079 1.773777  102.7169       13.18715 4.784161      -132.4 102.8068       18.82978 102.6303       18.47420 26.39335 2.586705 26.39745 2.536080 -0.4100800E-02 3.622533 0.01 
1 1 1 -27 11 2  o 9.765012 3.256295  13.92191       10.41322 21.61749      12.8   3.330652       13.36442 30.28816       16.61312 8.198379 3.444803 13.73698 4.051956 -5.538606      5.318366 0.02 
1 1 1 -27 11 3  o 7.942272 3.020087  7.199728       9.260398 3.794661      174.2  5.035932       13.65060 9.044518       12.60425 8.530676 3.524483 9.012938 3.498449 -0.4822617     4.965997 0.00 
1 1 1 -27 11 4  o 7.795333 2.914116  7.264052       8.539764 10.54141      107.9  1.348825       12.64847 12.21927       11.57668 7.709220 3.299500 9.491807 3.418209 -1.782587      4.750879 0.01 
1 1 1 -27 11 5  o 28.58197 1.645073  116.7986       13.08126 15.86285      -107.2 110.5222       19.32672 122.1049       17.77050 27.36225 2.557745 28.96215 2.212887 -1.599895      3.382148 0.04 
1 1 1 -27 11 6  o 24.80959 1.738090  88.38272       11.97144 12.36577      136.8  81.68201       18.27716 93.41743       15.84293 23.31382 2.866231 25.27461 2.267648 -1.960793      3.654793 0.03 
1 1 1 -27 11 7  o 23.20071 1.856514  77.69885       11.93367 12.54381      47.8   62.53421       17.92860 89.76236       15.99069 20.10724 3.306226 24.71969 2.343313 -4.612444      4.052437 0.03 
1 1 1 -27 11 8  o 18.88944 2.664357  53.60027       13.67112 21.47272      -80.3  31.33851       42.03249 56.23391       14.45720 14.70742 6.139552 19.30852 2.758226 -4.601096      6.730669 0.05 
1 1 1 -27 11 9  o 13.62386 3.298068  29.37981       12.41771 12.57840      89.2   28.29699       15.39554 31.39580       21.00683 13.18426 3.903682 13.73412 4.625603 -0.5498619     6.052680 0.02 
1 1 1 -27 11 10 o 32.93666 1.577340  155.3651       14.47277 3.280357      12.2   161.4390       22.67316 151.1886       18.80143 32.99234 2.477839 32.18536 2.102351 0.8069725      3.249548 0.01 
1 1 1 -27 11 11 o 23.43134 1.824567  79.65570       11.85040 14.58102      81.6   86.47160       19.61060 75.73518       14.87310 23.68379 3.033199 22.54489 2.398003 1.138905       3.866615 0.04 
1 1 1 -27 11 12 o 9.587730 3.282242  13.85312       10.58142 13.69088      -137.0 3.905841       14.72873 24.46351       15.21174 8.404540 3.577706 12.16588 3.929227 -3.761344      5.314020 0.02 
1 1 1 -27 11 13 o 4.208058 2.063586  -15.23149      8.265179 6.985800      22.0   -36.32287      13.79603 -3.423162      10.32276 4.771937 2.393137 6.209143 2.802697 -1.437206      3.685406 0.00 
1 1 1 -27 11 14 o 8.389052 3.017887  10.07412       9.021083 3.170284      30.0   0.1814922      13.87047 17.32628       11.87596 7.605554 3.351902 10.37502 3.477810 -2.769471      4.830156 0.00 
1 1 1 -27 11 15 o 13.62780 3.016499  30.16525       11.18137 3.352346      -137.1 25.77164       15.18558 35.36802       16.52485 12.13365 3.926438 14.08634 4.008059 -1.952692      5.610833 0.01 
1 1 1 -27 11 16 o 8.028874 3.120242  8.361349       10.03569 3.711467      -58.0  5.511732       13.81411 11.54617       14.60401 8.189203 3.474625 9.253534 3.710881 -1.064331      5.083665 0.00 
1 1 1 -27 11 17 o 13.32350 3.795866  32.39149       14.81205 4.577177      -143.1 51.94439       29.12687 25.57115       17.20249 14.85416 5.411718 11.67820 4.171439 3.175953       6.832832 0.01 
1 1 1 -27 11 18 o 19.21870 5.505742  87.33150       31.07798 4.659807      130.0  87.33150       31.07798 0.000000       0.000000 19.21870 5.505742 ?        ?        ?              ?        0.02 
1 1 1 -27 11 19 f 19.74570 1.746374  58.50402       9.535085 5.909276      -122.7 42.13455       16.43600 66.80803       11.70637 14.73734 3.922772 20.85979 2.034463 -6.122457      4.418957 0.02 
1 1 1 -27 11 20 o 16.30989 2.057312  41.50569       9.166643 15.63668      -28.6  13.90316       14.90580 58.29380       11.62469 9.086987 3.710755 19.21478 2.205311 -10.12779      4.316607 0.06 
1 1 1 -27 11 21 o 17.07505 3.500738  55.45630       16.13937 4.871177      127.6  82.07977       27.72063 41.80377       19.85077 17.48914 5.252680 13.10451 4.495308 4.384634       6.913642 0.02 
1 1 1 -27 11 22 o 7.167943 3.246301  2.862586       13.98625 4.490568      -115.3 -0.2360414     25.85738 4.144093       16.62878 8.162844 3.917881 7.638601 3.490530 0.5242429      5.247246 0.01 
1 1 1 -27 11 23 o 5.979985 2.859734  -7.359577      13.50233 10.05020      56.0   -7.209193      23.41046 -7.434540      16.52854 7.356176 3.577897 6.502450 3.123928 0.8537254      4.749766 0.01 
1 1 1 -27 11 24 o 8.667932 3.667724  17.19303       15.32195 3.457047      -83.4  45.96696       25.06563 0.2753816E-01  19.36008 11.12853 4.699142 7.178986 3.430723 3.949543       5.818229 0.01 
1 1 1 -27 11 25 o 9.719164 3.826777  25.47627       15.25922 2.159468      -80.5  10.78419       24.08369 35.32982       19.72322 7.935338 3.801383 10.41309 4.262284 -2.477748      5.711180 0.01 
1 1 1 -27 12 1  o 16.99761 2.649784  43.36063       12.17354 14.07794      -56.4  35.01463       15.29825 57.76903       20.10066 14.79978 3.707866 18.98528 3.919441 -4.185502      5.395395 0.02 
1 1 1 -27 12 2  o 15.74438 2.476484  37.02619       10.53427 25.25355      100.9  56.61685       15.21589 18.99263       14.59868 19.33125 2.907189 11.23305 3.854973 8.098202       4.828308 0.03 
1 1 1 -27 12 3  o 8.118872 3.043878  8.002331       9.331183 5.930341      123.7  -3.580246      13.15436 19.73377       13.23862 7.152772 3.201454 11.30922 3.666618 -4.156448      4.867586 0.00 
1 1 1 -27 12 4  o 21.75028 2.143066  69.10167       12.85401 17.22860      -92.5  66.33488       17.11253 72.68394       19.47177 20.87269 3.022286 21.68961 3.318599 -0.8169117     4.488576 0.04 
1 1 1 -27 12 5  o 7.628278 2.960801  6.208603       9.027425 6.818564      -111.0 4.206972       13.30322 7.917018       12.29027 8.268457 3.452994 8.686285 3.429961 -0.4178276     4.867011 0.00 
1 1 1 -27 12 6  o 17.53797 2.227952  45.38709       10.67077 5.386701      177.0  31.09081       16.37277 55.94369       14.06931 13.78275 4.010818 19.28224 2.684258 -5.499496      4.826169 0.01 
1 1 1 -27 12 7  o 27.89221 2.041032  113.1922       15.79526 9.844995      18.5   101.7971       20.03167 131.9235       25.68267 25.99224 2.802687 29.32273 3.186065 -3.330486      4.243356 0.03 
1 1 1 -27 12 8  o 22.27476 1.823796  71.86212       11.25082 21.13009      15.2   58.01243       17.35852 81.89493       14.77420 19.20770 3.356771 23.56549 2.272105 -4.357794      4.053440 0.06 
1 1 1 -27 12 9  o 9.208709 3.363441  11.69472       11.26133 10.43130      174.6  83.76032       38.92168 5.110667       11.76452 20.30601 6.249886 7.996823 3.284625 12.30919       7.060442 0.01 
1 1 1 -27 12 10 o 11.95131 3.013651  22.60012       10.05919 15.40260      -142.3 10.65008       16.52818 29.63059       12.67746 9.750925 3.934671 13.54958 3.364340 -3.798652      5.176912 0.02 
1 1 1 -27 12 11 o 24.94140 1.744562  90.20869       12.08011 19.83700      50.3   83.72534       19.13373 94.50586       15.57725 23.20449 3.023132 25.24320 2.231658 -2.038710      3.757609 0.07 
1 1 1 -27 12 12 o 6.321241 2.707814  0.9851099      8.532437 22.86730      -127.6 -10.21859      13.90610 7.749722       10.80553 6.509076 3.048879 8.196759 3.222412 -1.687683      4.436170 0.02 
1 1 1 -27 12 13 o 4.825926 2.321362  -12.00627      9.192158 8.651774      -138.8 -2.363152      11.85802 -26.52601      14.55067 6.768324 3.033726 5.459949 2.689444 1.308376       4.054207 0.00 
1 1 1 -27 12 14 o 7.936038 3.168745  7.101555       10.60140 25.64116      36.2   21.17436       14.14825 -10.91596      16.00884 11.18225 3.795991 6.905008 3.246023 4.277237       4.994619 0.03 
1 1 1 -27 12 15 o 12.76311 3.134508  27.10645       11.09452 23.52077      -88.2  33.22363       15.22778 20.18574       16.19708 13.65329 3.834824 10.89712 4.024718 2.756171       5.559157 0.05 
1 1 1 -27 12 16 f 6.644758 2.906064  0.8336346      10.24603 17.45608      164.4  24.31075       14.50099 -22.57289      14.47917 11.58796 3.842026 5.574957 2.733363 6.013004       4.715128 0.02 
1 1 1 -27 12 17 o 8.549808 3.622285  8.025125       14.97593 3.959274      -20.6  8.025125       14.97593 0.000000       0.000000 8.549808 3.622285 ?        ?        ?              ?        0.01 
1 1 1 -27 12 18 o 16.96704 3.395900  50.87664       15.53576 10.50590      -159.7 59.43049       27.91008 47.03640       18.70075 15.39202 5.328204 15.30035 4.232149 0.9167194E-01  6.804472 0.04 
1 1 1 -27 12 19 o 14.08404 2.649965  32.93086       10.04487 12.04853      43.2   14.97984       26.81620 35.86069       10.83362 9.925022 4.495005 14.62134 2.752997 -4.696321      5.271059 0.04 
1 1 1 -27 12 20 o 10.36269 4.027632  22.64928       16.72261 4.288961      -148.1 0.000000       0.000000 22.64928       16.72261 ?        ?        10.36269 4.027632 ?              ?        0.01 
1 1 1 -27 12 21 o 9.441508 3.697990  18.00907       14.18529 6.941142      -104.9 36.81940       25.93124 9.976377       16.94555 11.27377 4.770957 8.378481 3.698194 2.895289       6.036446 0.02 
1 1 1 -27 12 22 o 17.40928 3.508731  60.03788       16.47616 10.34290      60.7   77.15269       28.35563 51.31418       20.24435 15.38364 5.367920 14.08469 4.531392 1.298944       7.024819 0.05 
1 1 1 -27 12 23 o 6.688015 3.139778  -0.9433998     14.89038 5.967435      -22.5  -26.81247      24.50742 14.19495       18.74763 6.512515 3.254737 8.449155 3.798610 -1.936640      5.002274 0.01 
1 1 1 -27 12 24 o 9.325925 3.775131  22.17137       15.26907 2.811247      -63.5  8.509712       25.14219 30.15448       19.21929 7.972920 3.836157 10.00004 4.161216 -2.027123      5.659666 0.01 
1 1 1 -27 13 1  o 28.34625 3.211850  122.9478       24.98902 19.49129      41.3   0.000000       0.000000 122.9478       24.98902 ?        ?        28.34625 3.211850 ?              ?        0.05 
1 1 1 -27 13 2  o 13.45941 3.026397  28.17155       11.10345 7.342654      -86.9  34.89433       13.89039 16.27272       18.47956 14.83687 3.420872 11.05501 4.250735 3.781857       5.456291 0.01 
1 1 1 -27 13 3  o 25.04293 2.006379  91.16322       13.92077 18.91001      -96.9  102.3363       17.99618 74.51728       21.96581 26.27986 2.480360 21.59708 3.777843 4.682772       4.519324 0.04 
1 1 1 -27 13 4  o 35.18839 1.537191  176.9230       15.07610 4.401385      169.9  164.4097       21.91187 188.1717       20.77516 33.41566 2.362256 35.96535 2.076345 -2.549690      3.145069 0.02 
1 1 1 -27 13 5  o 16.88317 2.627000  43.11000       11.98864 1.223418      -178.6 36.60123       15.95791 51.54334       18.16463 14.95606 3.809156 17.84362 3.762310 -2.887561      5.353937 0.00 
1 1 1 -27 13 6  o 12.37003 3.419249  24.51069       12.21139 4.269473      -91.1  24.82197       15.12896 23.92879       20.68529 12.36742 3.910544 12.37155 4.551943 -0.4127502E-02 6.001045 0.01 
1 1 1 -27 13 7  f 36.13712 1.519698  186.8226       15.30915 13.32073      24.8   212.2553       23.79064 168.8484       20.00019 37.99913 2.250982 33.97709 2.117391 4.022041       3.090350 0.06 
1 1 1 -27 13 8  o 19.53928 2.024933  56.06594       10.89422 14.80626      171.8  46.45196       16.87746 62.93277       14.26375 16.86038 3.685905 20.43230 2.554298 -3.571926      4.484455 0.04 
1 1 1 -27 13 9  o 12.50353 2.826453  24.49869       9.641022 3.363067      -173.3 40.02677       16.28341 16.11703       11.96332 15.50611 3.790930 10.22718 3.490274 5.278927       5.152976 0.01 
1 1 1 -27 13 10 o 11.94727 3.389335  23.29122       11.83434 18.00102      -52.6  9.554329       17.98394 33.78295       15.71681 9.722604 4.033766 14.12506 3.869175 -4.402457      5.589435 0.03 
1 1 1 -27 13 11 o 10.79483 3.672990  18.78060       13.24710 9.979946      -15.1  11.76388       36.54577 19.84199       14.21375 11.87851 5.324917 11.05253 3.803421 0.8259802      6.543757 0.01 
1 1 1 -27 13 12 o 29.98747 1.867994  131.8079       15.57270 15.39872      170.0  121.6788       20.47985 145.6926       23.97773 28.16968 2.632652 30.62951 2.834061 -2.459824      3.868172 0.07 
1 1 1 -27 13 13 o 15.61151 2.787818  38.58877       11.71341 17.75861      -14.2  39.35999       15.77344 37.64058       17.48971 15.07379 3.758474 14.44358 4.127898 0.6302109      5.582622 0.04 
1 1 1 -27 13 14 o 9.787288 3.309160  15.63463       10.75127 3.911586      -157.8 19.63902       14.39065 10.57603       16.17436 10.74866 3.817878 9.303891 3.839482 1.444774       5.414592 0.01 
1 1 1 -27 13 15 o 10.71917 3.425191  19.80273       11.58106 2.530611      100.8  26.73892       14.98358 9.510406       18.25205 12.09350 3.899107 9.298779 3.971271 2.794719       5.565432 0.00 
1 1 1 -27 13 16 o 9.529075 3.333038  15.22145       10.93606 0.6428738     167.0  26.00891       14.74689 2.039581       16.30156 11.81850 3.872454 8.023909 3.579530 3.794587       5.273417 0.00 
1 1 1 -27 13 17 o 10.38381 3.368520  19.16260       11.17259 6.387451      111.1  25.02110       15.70894 13.16561       15.89352 11.38112 3.993667 9.314919 3.820983 2.066204       5.527142 0.01 
1 1 1 -27 13 18 o 16.39079 2.210479  42.24010       9.864922 8.178871      -66.0  17.12223       17.22215 54.50585       12.03491 9.804018 3.994284 18.48140 2.386408 -8.677382      4.652875 0.03 
1 1 1 -27 13 19 o 6.841604 3.174739  -3.162496      14.52226 4.281929      116.8  0.000000       0.000000 -3.162496      14.52226 ?        ?        6.841604 3.174739 ?              ?        0.01 
1 1 1 -27 13 20 o 6.435215 2.979934  -2.656722      12.69448 7.687935      -101.8 -35.36802      24.66660 9.128462       14.80569 6.569465 3.280454 8.165909 3.533033 -1.596444      4.821172 0.01 
1 1 1 -27 13 21 o 12.89283 3.921271  36.73055       15.38015 10.78331      -1.4   35.32982       26.89231 37.41142       18.74915 10.82530 4.721748 12.16523 4.353841 -1.339924      6.422682 0.04 
1 1 1 -27 13 22 o 5.781156 2.795063  -10.39024      13.74141 8.422783      174.1  -9.460753      26.11868 -10.74599      16.15849 7.461461 3.660928 6.200760 3.005807 1.260701       4.736800 0.01 
1 1 1 -27 13 23 o 5.552547 2.710815  -12.55150      13.79660 3.643681      -91.9  1.341387       25.02260 -18.61977      16.53745 7.691241 3.731173 5.701669 2.819423 1.989573       4.676622 0.00 
1 1 1 -27 13 24 o 7.978500 3.840471  10.32586       25.26132 1.638763      168.2  10.32586       25.26132 0.000000       0.000000 7.978500 3.840471 ?        ?        ?              ?        0.00 
1 1 1 -27 14 1  f 21.16579 2.449749  66.70467       14.21948 5.602866      -165.5 67.60409       18.05600 65.23604       23.07278 20.87926 3.196849 19.74426 4.304327 1.134996       5.361629 0.01 
1 1 1 -27 14 2  o 16.34435 3.788219  43.55325       16.96040 20.30274      -11.2  67.50860       32.10459 34.27947       19.97534 18.92723 5.645381 14.21206 4.493402 4.715168       7.215330 0.03 
1 1 1 -27 14 3  o 7.787668 3.066346  6.287046       9.797531 16.95243      -172.3 3.948190       12.36298 10.23610       16.06453 7.957633 3.326367 9.689854 3.889898 -1.732220      5.118205 0.01 
1 1 1 -27 14 4  o 8.558544 3.455735  7.079924       12.75840 4.494397      -146.0 7.079924       12.75840 0.000000       0.000000 8.558544 3.455735 ?        ?        ?              ?        0.00 
1 1 1 -27 14 5  o 8.839731 3.198419  10.80274       10.15044 22.04779      96.1   20.91616       13.41127 -2.759545      15.53057 11.43855 3.688943 7.780513 3.480795 3.658039       5.071906 0.02 
1 1 1 -27 14 6  o 7.832000 3.117613  6.220994       10.23088 14.88482      -79.6  6.531372       13.54975 5.809368       15.60405 8.583294 3.525227 8.870836 3.724496 -0.2875423     5.128264 0.01 
1 1 1 -27 14 7  o 14.45313 2.886254  32.67815       11.24661 12.87640      44.0   31.67568       14.79505 34.05031       17.30951 13.78930 3.744510 14.10119 4.129747 -0.3118916     5.574600 0.02 
1 1 1 -27 14 8  o 8.052651 3.201937  6.934285       10.78034 24.13261      -116.0 10.26736       14.64046 2.986802       15.93282 9.334172 3.724848 8.492395 3.669653 0.8417768      5.228848 0.02 
1 1 1 -27 14 9  o 5.891288 2.721205  -6.341385      10.48821 7.377637      10.0   5.377771       15.30419 -16.71960      14.40202 8.656281 3.664326 6.094820 2.924949 2.561460       4.688562 0.00 
1 1 1 -27 14 10 o 10.33188 3.292005  17.18315       10.70397 10.11412      173.4  7.042076       14.64387 28.81767       15.68513 8.736088 3.633526 12.90636 3.966653 -4.170269      5.379298 0.01 
1 1 1 -27 14 11 o 7.175903 2.974739  3.982608       9.769318 4.721612      -54.1  0.8249813      12.86208 8.288185       15.01919 7.426712 3.251824 8.934836 3.694726 -1.508125      4.921926 0.00 
1 1 1 -27 14 12 o 10.81173 3.916975  19.45822       15.22986 21.65339      101.9  -34.01212      36.22658 30.93746       16.78524 8.992822 4.390887 13.07954 4.116855 -4.086720      6.019002 0.03 
1 1 1 -27 14 13 o 13.42083 3.115147  29.89198       11.45524 5.551322      -148.8 38.79054       15.45269 19.03609       17.06778 14.85392 3.729416 10.70937 4.093365 4.144547       5.537525 0.01 
1 1 1 -27 14 14 o 5.492112 2.668024  -17.52793      12.91207 8.412416      -53.9  -17.52793      12.91207 0.000000       0.000000 5.492112 2.668024 ?        ?        ?              ?        0.01 
1 1 1 -27 14 15 o 5.565361 2.578740  -5.282163      9.528592 12.38553      134.2  -19.19366      12.56503 13.54564       14.61762 5.247417 2.567221 9.413734 3.733225 -4.166317      4.530738 0.01 
1 1 1 -27 14 16 o 7.875029 3.163204  8.016418       10.62954 3.718085      66.1   -6.257562      14.86899 22.93574       15.20139 6.823050 3.181717 11.02758 3.923230 -4.204526      5.051243 0.01 
1 1 1 -27 14 17 o 8.983497 3.575867  12.99453       13.45917 9.299042      -118.4 -9.600163      29.75849 18.80501       15.09085 8.662737 4.169448 10.07116 3.849111 -1.408422      5.674500 0.02 
1 1 1 -27 14 18 o 5.312534 2.600594  -17.83488      12.95023 11.94998      107.7  0.000000       0.000000 -17.83488      12.95023 ?        ?        5.312534 2.600594 ?              ?        0.01 
1 1 1 -27 14 19 o 11.63517 3.844370  28.45970       14.52235 7.327775      -17.3  70.37318       29.00797 14.44130       16.77605 15.34290 5.423319 9.065617 3.836994 6.277284       6.643412 0.02 
1 1 1 -27 14 20 o 6.896767 3.155502  0.5515731      13.64604 9.023139      -43.4  -48.41140      26.07155 19.02654       16.01492 6.269517 3.163042 9.527830 3.862825 -3.258313      4.992620 0.01 
1 1 1 -27 14 21 o 7.681577 3.407265  7.626140       14.55672 11.36177      154.8  -15.91561      27.38346 16.89911       17.18615 7.376289 3.643923 8.961259 3.840948 -1.584970      5.294436 0.02 
1 1 1 -27 14 22 f 8.827119 3.669930  17.40942       14.93028 3.034704      -26.4  10.57985       26.07821 20.73956       18.21008 8.354084 3.989391 9.159237 3.940181 -0.8051529     5.607162 0.01 
1 1 1 -27 14 23 o 8.309064 3.566097  15.06534       14.85079 4.357249      -71.2  19.93748       26.36398 12.80085       17.97364 8.688954 4.109248 8.076834 3.666712 0.6121206      5.507331 0.01 
1 1 1 -27 15 1  o 19.99520 2.537423  60.10712       13.85643 22.08571      -60.2  62.12319       18.20371 57.32980       21.36584 19.79896 3.414120 18.42721 4.238424 1.371748       5.442468 0.04 
1 1 1 -27 15 2  f 9.463753 3.329541  13.06730       10.92367 14.08495      -170.3 21.06421       14.11189 1.112221       17.25442 11.47630 3.789560 8.606312 3.767387 2.869989       5.343592 0.01 
1 1 1 -27 15 3  o 10.34867 3.628725  16.23064       12.96758 10.99784      96.0   16.23064       12.96758 0.000000       0.000000 10.34867 3.628725 ?        ?        ?              ?        0.01 
1 1 1 -27 15 4  o 6.602033 3.085234  -10.28366      14.10260 7.978902      -14.4  0.7472734E-01  28.60885 -13.60867      16.20877 10.36403 4.673102 6.870444 3.240999 3.493588       5.686999 0.00 
1 1 1 -27 15 5  o 10.14599 3.283309  16.08104       10.61832 14.53040      109.0  40.43698       13.57261 -22.34372      17.04773 15.96737 3.154345 6.433136 3.110993 9.534239       4.430369 0.02 
1 1 1 -27 15 6  o 14.96044 2.914551  35.12533       11.74412 7.830086      153.8  32.25392       14.44063 40.73433       20.18279 13.92149 3.663658 15.15009 4.465415 -1.228601      5.776013 0.01 
1 1 1 -27 15 7  o 7.741778 3.187238  4.994312       11.11063 24.67873      -79.2  5.700514       15.35664 4.218572       16.09495 8.722449 3.680378 8.658314 3.714168 0.6413555E-01  5.228788 0.02 
1 1 1 -27 15 8  f 18.69553 2.467242  53.18461       12.57299 10.93881      86.4   43.05238       15.79358 70.71693       20.77532 16.07009 3.606433 20.60010 3.747687 -4.530006      5.201108 0.03 
1 1 1 -27 15 9  o 20.22827 2.309240  61.75919       12.81732 13.20584      87.8   59.27621       16.36894 65.69437       20.60704 19.22539 3.156913 19.62948 3.894992 -0.4040909     5.013687 0.04 
1 1 1 -27 15 10 o 16.10344 2.639676  40.45049       11.46515 21.52890      -163.5 32.77085       14.49173 53.30029       18.74554 13.80352 3.687647 17.51141 3.928403 -3.707887      5.388050 0.05 
1 1 1 -27 15 11 o 5.178608 2.436783  -7.818513      9.059949 11.04413      -16.2  -9.931279      11.75755 -4.730377      14.21476 5.838147 2.755948 7.033092 3.218896 -1.194946      4.237515 0.01 
1 1 1 -27 15 12 f 15.10133 2.938552  37.02865       11.95191 13.11129      94.9   30.95873       15.40238 46.21523       18.94842 13.09615 3.911219 15.77868 4.217364 -2.682532      5.751852 0.03 
1 1 1 -27 15 13 o 10.55137 4.828503  8.717872       31.97144 10.96066      -144.3 8.717872       31.97144 0.000000       0.000000 10.55137 4.828503 ?        ?        ?              ?        0.02 
1 1 1 -27 15 14 o 7.667175 3.100358  6.890064       10.28606 4.022784      -1.7   15.04199       14.00086 -2.669788      15.16178 9.634954 3.701173 7.309154 3.337327 2.325800       4.983616 0.01 
1 1 1 -27 15 15 o 9.022200 3.296520  13.39110       10.81913 4.653154      167.3  17.74665       15.02794 8.704504       15.58859 10.04345 3.840447 8.657441 3.682845 1.386011       5.320938 0.01 
1 1 1 -27 15 16 o 6.827767 3.123571  -2.219010      13.36616 9.506266      -109.0 -11.46978      32.28982 -0.3061281     14.68320 8.826548 4.271582 7.300940 3.314336 1.525608       5.406592 0.01 
1 1 1 -27 15 17 o 8.645541 3.552027  11.55893       13.76271 6.558039      67.8   -13.15606      30.51294 17.87116       15.42038 8.394580 4.083362 9.757489 3.845378 -1.362909      5.608991 0.01 
1 1 1 -27 15 18 o 7.107656 3.192535  1.924765       13.20829 1.750513      -16.2  -32.40795      28.05392 11.70276       14.97147 7.190186 3.575528 8.627020 3.636688 -1.436834      5.099990 0.00 
1 1 1 -27 15 19 o 8.306479 3.499094  11.02030       13.84437 3.541714      9.5    -5.540098      26.96728 16.94686       16.13255 8.090969 3.912719 9.273118 3.831401 -1.182149      5.476222 0.01 
1 1 1 -27 15 20 o 6.749866 3.106738  0.2653875      13.49850 9.127668      -169.3 -6.960929      26.83296 2.713712       15.61869 7.785550 3.796495 7.304122 3.354510 0.4814281      5.066173 0.01 
1 1 1 -27 15 21 f 7.318024 3.607572  -12.07516      26.35800 6.683258      -154.5 -12.07516      26.35800 0.000000       0.000000 7.318024 3.607572 ?        ?        ?              ?        0.01 
1 1 1 -27 15 22 o 7.834840 3.448375  10.89419       14.63508 4.502074      41.2   3.301906       26.73871 14.14148       17.48698 7.871574 3.827484 8.294057 3.703225 -0.4224830     5.325740 0.01 
1 1 1 -27 16 1  f 11.47533 3.852008  21.15970       14.56860 13.14786      110.6  21.15970       14.56860 0.000000       0.000000 11.47533 3.852008 ?        ?        ?              ?        0.01 
1 1 1 -27 16 2  o 7.895177 3.211487  5.622086       11.11217 23.13470      -72.9  3.288538       13.71889 10.07377       18.94842 8.095837 3.449805 9.981170 4.140734 -1.885333      5.389511 0.02 
1 1 1 -27 16 3  o 12.29500 3.227842  24.41286       11.22686 15.58549      59.6   20.94010       13.52648 32.10239       20.12786 11.35328 3.708076 13.53356 4.527489 -2.180285      5.852178 0.02 
1 1 1 -27 16 4  o 13.95540 2.936573  30.79927       11.08657 8.936022      -172.7 21.10384       13.45768 51.27598       19.55764 11.35730 3.697914 17.26079 4.114006 -5.903481      5.531692 0.01 
1 1 1 -27 16 5  o 10.18452 3.858724  15.08714       15.08432 12.62303      28.7   -27.95830      27.55032 33.51559       18.02633 8.223793 3.971528 13.80082 4.254347 -5.577028      5.820009 0.01 
1 1 1 -27 16 6  o 15.86738 3.063627  40.20405       13.08980 21.28726      -151.3 25.05553       17.31574 60.40444       19.99566 12.11284 4.196632 18.84353 3.925663 -6.730686      5.746525 0.04 
1 1 1 -27 16 7  o 6.419309 2.868540  -2.076930      10.51540 17.83521      29.9   -0.3826905     12.99940 -5.284195      17.88559 7.320968 3.234913 7.886451 3.609918 -0.5654831     4.847285 0.01 
1 1 1 -27 16 8  o 8.216803 3.248637  8.013518       11.03775 24.94497      150.4  12.54232       13.80347 -0.1736508E-01 18.38139 9.474220 3.665583 8.472015 3.788724 1.002205       5.271710 0.03 
1 1 1 -27 16 9  f 5.977652 2.727334  -4.162976      10.10143 11.80996      -171.0 -3.233299      12.94792 -5.608848      16.14726 6.900795 3.124577 7.411005 3.406241 -0.5102091     4.622278 0.01 
1 1 1 -27 16 10 o 21.09423 2.275663  67.65979       13.19967 14.03431      -6.1   58.82675       16.38524 83.98949       22.27855 18.93239 3.212383 22.14309 3.733789 -3.210699      4.925504 0.05 
1 1 1 -27 16 11 o 7.504640 3.284527  1.825041       13.10957 4.065322      -50.3  1.825041       13.10957 0.000000       0.000000 7.504640 3.284527 ?        ?        ?              ?        0.00 
1 1 1 -27 16 12 o 4.587392 2.239843  -15.00780      9.425924 6.151721      13.0   -19.02420      12.71422 -10.10624      14.04553 5.321040 2.598770 6.374784 3.010154 -1.053744      3.976761 0.00 
1 1 1 -27 16 13 o 19.67900 2.305217  60.11366       12.43441 7.887077      144.4  55.11336       15.85598 68.10062       20.03946 17.97254 3.278475 19.39587 3.833942 -1.423328      5.044553 0.03 
1 1 1 -27 16 14 o 14.86706 3.799789  41.37103       15.84084 9.307946      -73.8  16.72151       32.39375 49.11800       18.16030 10.67478 4.875615 15.94457 4.064911 -5.269788      6.347844 0.03 
1 1 1 -27 16 15 o 12.31684 4.176468  31.39580       17.12616 1.515754      122.5  0.000000       0.000000 31.39580       17.12616 ?        ?        12.31684 4.176468 ?              ?        0.00 
1 1 1 -27 16 16 o 8.526425 3.510697  10.85898       13.48235 7.156600      19.2   6.817700       29.83947 11.89565       15.11298 9.443204 4.436849 8.822968 3.682157 0.6202354      5.765753 0.01 
1 1 1 -27 16 17 o 10.58994 3.802019  22.86635       14.30984 6.666320      79.0   -2.799649      29.55238 30.72739       16.35511 8.678761 4.171462 11.90031 4.080410 -3.221550      5.835310 0.02 
1 1 1 -27 16 18 o 8.297137 3.524776  10.57908       14.24575 7.630066      55.3   -25.85761      28.96037 22.21004       16.36223 7.422498 3.681087 10.12515 3.969883 -2.702653      5.413905 0.01 
1 1 1 -27 16 19 o 6.601240 3.077773  -2.129036      13.90411 7.978013      -109.5 -1.581630      27.42587 -2.318400      16.13075 8.144736 3.940444 6.941272 3.261591 1.203465       5.115181 0.01 
1 1 1 -27 16 20 o 7.063042 3.500463  -18.97307      26.02229 4.171169      -169.3 -18.97307      26.02229 0.000000       0.000000 7.063042 3.500463 ?        ?        ?              ?        0.01 
1 1 1 -27 16 21 o 8.005857 3.457439  11.86010       14.12738 2.211972      62.6   48.01036       28.36109 -0.7004853E-01 16.29259 11.00885 4.824280 6.917264 3.258875 4.091586       5.821851 0.00 
1 1 1 -27 17 1  o 11.28426 3.413292  20.68441       11.67543 13.95073      -142.7 21.82810       14.89557 18.86230       18.80135 11.53971 3.895096 11.19093 4.291519 0.3487749      5.795594 0.02 
1 1 1 -27 17 2  o 8.175928 3.273978  7.080421       11.35052 17.71852      77.2   15.04859       14.17175 -7.176728      18.95660 10.10809 3.758860 8.004745 3.683346 2.103341       5.262705 0.01 
1 1 1 -27 17 3  o 8.189761 3.183352  8.077293       10.44725 5.533788      -141.4 24.53598       12.87416 -23.66143      17.87788 12.14875 3.562556 6.509498 3.156931 5.639247       4.760044 0.00 
1 1 1 -27 17 4  o 11.35749 3.474767  21.28299       12.05352 5.484217      -87.4  34.16489       15.56059 1.957463       19.05908 14.11457 3.843220 8.879218 3.920508 5.235350       5.490057 0.01 
1 1 1 -27 17 5  o 9.622737 3.307681  14.43041       10.74902 4.116807      -16.3  5.587932       13.40660 30.34545       17.98603 8.262948 3.459653 13.05010 4.276688 -4.787150      5.500842 0.00 
1 1 1 -27 17 6  o 6.280822 2.976590  -12.33372      13.97140 9.510750      101.2  -5.163883      24.50315 -15.78765      17.00688 9.036935 4.168880 6.774665 3.231426 2.262269       5.274626 0.01 
1 1 1 -27 17 7  o 10.58794 3.295127  18.52720       10.78452 9.972956      60.4   25.75405       13.42347 5.370133       18.11215 12.23039 3.651010 8.979344 3.896235 3.251044       5.339525 0.01 
1 1 1 -27 17 8  o 7.627010 3.080645  6.180679       10.14289 11.73093      -90.9  3.977861       12.93373 9.699468       16.34674 7.825055 3.342467 9.232478 3.839400 -1.407423      5.090489 0.01 
1 1 1 -27 17 9  o 21.77113 2.188962  71.84362       13.13415 18.06911      -53.9  75.96204       16.59138 64.93048       21.49589 21.89545 2.774368 18.85674 4.189051 3.038710       5.024467 0.06 
1 1 1 -27 17 10 o 14.89252 3.706080  39.41370       15.35849 12.45114      88.9   39.41370       15.35849 0.000000       0.000000 14.89252 3.706080 ?        ?        ?              ?        0.03 
1 1 1 -27 17 11 o 5.313166 2.519744  -9.150435      10.04540 9.305689      -127.6 -14.87603      13.18196 -1.219929      15.51388 5.739477 2.765629 7.553515 3.420151 -1.814038      4.398424 0.01 
1 1 1 -27 17 12 o 8.513319 3.551003  8.672555       14.04434 8.252226      21.2   -30.97566      27.67846 22.42011       16.29832 7.620716 3.745015 10.97370 4.040025 -3.352980      5.508806 0.01 
1 1 1 -27 17 13 o 9.844538 3.786994  16.85767       14.67198 5.461088      179.3  -10.03940      28.19004 26.85066       17.18268 8.618953 4.124528 11.61641 4.166746 -2.997461      5.862892 0.01 
1 1 1 -27 17 14 o 9.734781 3.877021  16.67949       15.83006 9.134939      -27.4  0.000000       0.000000 16.67949       15.83006 ?        ?        9.734781 3.877021 ?              ?        0.02 
1 1 1 -27 17 15 o 8.176105 3.460326  8.436261       13.64278 6.368961      78.9   -28.20656      28.14611 19.68921       15.59758 7.517891 3.710223 10.10649 3.900190 -2.588597      5.383051 0.01 
1 1 1 -27 17 16 o 9.242264 3.647715  15.59854       13.89419 7.788198      178.1  7.486103       28.88269 18.04112       15.84846 9.241347 4.349224 9.673115 3.870309 -0.4317675     5.821945 0.01 
1 1 1 -27 17 17 o 7.909471 3.414551  8.113524       13.76906 8.258448      23.2   -37.79336      27.23787 23.87150       15.95822 6.808987 3.407136 10.44473 3.966239 -3.635740      5.228731 0.01 
1 1 1 -27 17 18 o 5.941199 2.825186  -7.098269      12.79728 7.909964      -148.3 -35.99822      26.44435 1.739564       14.62370 6.648615 3.331288 7.121943 3.261553 -0.4733281     4.662103 0.01 
1 1 1 -27 17 19 o 7.559470 3.388604  6.505107       14.79772 1.186705      153.5  25.20830       28.32599 -0.5150515     17.35404 9.618597 4.453109 7.169713 3.373328 2.448884       5.586548 0.00 
1 1 1 -27 17 20 o 7.356556 3.305554  6.313101       14.17458 1.113249      159.7  -6.158847      28.85489 10.28002       16.27343 7.714884 3.797674 7.965475 3.563340 -0.2505908     5.207660 0.00 
1 1 1 -27 18 1  o 12.34229 3.428646  25.17410       12.24484 15.78963      26.1   31.10934       15.81126 16.28036       19.35484 13.44512 3.949534 10.77233 4.288052 2.672791       5.829769 0.02 
1 1 1 -27 18 2  o 7.672085 3.176790  4.803606       11.12383 17.17529      -153.2 9.670822       13.93980 -3.729683      18.45757 9.039043 3.625289 8.166633 3.710731 0.8724108      5.187702 0.01 
1 1 1 -27 18 3  o 8.099562 3.250524  7.164845       11.21405 4.929452      59.9   -6.790965      14.15055 30.72739       18.38683 6.859906 3.165829 13.07987 4.325900 -6.219964      5.360587 0.00 
1 1 1 -27 18 4  o 14.14840 3.114797  32.60738       11.97851 5.409906      -100.9 27.71424       14.41553 43.52252       21.53036 12.65553 3.784846 15.15940 4.645179 -2.503868      5.991890 0.01 
1 1 1 -27 18 5  o 8.447025 3.288538  9.199540       11.16286 6.804347      -37.5  -0.7623202     13.69148 28.95136       19.27896 7.387295 3.288960 12.60602 4.424196 -5.218727      5.512782 0.01 
1 1 1 -27 18 6  o 7.260106 3.076834  3.274151       10.81092 15.79683      66.4   13.27925       13.43197 -15.12880      18.21683 9.497786 3.631043 7.051516 3.358136 2.446270       4.945862 0.01 
1 1 1 -27 18 7  o 13.53763 3.276763  30.82698       12.25903 21.51259      -80.4  15.21299       14.95202 62.84888       21.41245 9.937679 3.822927 18.55993 4.224531 -8.622253      5.697495 0.04 
1 1 1 -27 18 8  o 14.75589 5.460048  49.61452       29.83413 9.898495      58.2   49.61452       29.83413 0.000000       0.000000 14.75589 5.460048 ?        ?        ?              ?        0.02 
1 1 1 -27 18 9  o 18.71352 2.590438  55.26784       13.18097 8.945419      54.5   51.97183       16.86410 60.44264       21.13079 17.24434 3.616010 17.89246 4.283863 -0.6481171     5.605980 0.03 
1 1 1 -27 18 10 o 12.21814 3.804580  27.50837       14.37488 9.327130      -172.5 25.01733       26.64362 28.53122       17.07291 11.51815 4.853214 12.18030 4.169212 -0.6621532     6.398126 0.02 
1 1 1 -27 18 11 o 12.94805 3.992515  32.21180       15.87451 4.228693      101.1  45.24126       29.14703 26.71698       18.92814 13.59983 5.308365 11.62493 4.339936 1.974898       6.856660 0.01 
1 1 1 -27 18 12 o 16.84242 4.181796  55.66834       19.58709 6.232587      -29.6  0.000000       0.000000 55.66834       19.58709 ?        ?        16.84242 4.181796 ?              ?        0.02 
1 1 1 -27 18 13 o 6.988066 3.163727  -0.5917738     13.26986 4.156679      72.2   4.327425       27.71530 -2.054859      15.11496 9.307640 4.341517 7.193673 3.302378 2.113967       5.454766 0.00 
1 1 1 -27 18 14 o 12.56545 3.959129  32.30216       15.51990 6.106376      -145.8 -18.83175      29.54360 51.79161       18.23932 8.060086 3.941844 16.00553 4.070148 -7.945447      5.666060 0.02 
1 1 1 -27 18 15 o 9.240367 3.697663  15.63603       14.46807 7.073314      30.3   -6.049993      29.73472 22.36282       16.56066 8.516474 4.116078 10.34007 4.011069 -1.823597      5.747241 0.01 
1 1 1 -27 18 16 o 9.400183 3.674212  17.42850       13.97948 5.328830      -161.0 23.41317       28.05389 15.45155       16.12397 10.05954 4.572371 9.097434 3.800505 0.9621096      5.945622 0.01 
1 1 1 -27 18 17 f 8.172378 3.958032  -3.137670      27.85871 2.983438      -63.2  -3.137670      27.85871 0.000000       0.000000 8.172378 3.958032 ?        ?        ?              ?        0.00 
1 1 1 -27 18 18 o 8.351470 3.516061  12.69347       13.96640 6.190056      -29.6  9.518044       28.75793 13.67359       15.97710 8.705313 4.165858 8.554850 3.685550 0.1504631      5.562162 0.01 
1 1 1 -27 19 2  o 8.028123 3.279009  6.364765       11.64184 7.396515      -46.6  1.432481       14.49600 15.32550       19.53872 7.879695 3.451128 10.52763 4.267228 -2.647939      5.488125 0.01 
1 1 1 -27 19 3  o 11.03984 3.566315  20.46738       12.53110 5.255063      98.3   19.00362       15.88586 22.87845       20.38827 10.78925 3.985688 11.61669 4.465340 -0.8274355     5.985396 0.01 
1 1 1 -27 19 4  o 7.168169 3.027282  3.306993       10.40523 4.435015      -155.8 1.089694       12.80167 7.623602       17.86183 7.397205 3.241401 9.185417 3.925874 -1.788212      5.091087 0.00 
1 1 1 -27 19 5  o 11.15148 3.345647  21.07352       11.25056 8.427349      16.7   18.69428       14.00692 25.39928       18.88661 10.54742 3.764484 11.83201 4.350198 -1.284587      5.752874 0.01 
1 1 1 -27 19 6  o 12.66376 3.376581  27.54648       12.16470 6.336322      -13.9  32.66456       15.37397 18.97689       19.89357 13.42696 3.880470 10.77645 4.327822 2.650506       5.812753 0.01 
1 1 1 -27 19 7  o 9.442827 4.358922  0.2654511      26.85004 8.658454      -131.2 0.2654511      26.85004 0.000000       0.000000 9.442827 4.358922 ?        ?        ?              ?        0.01 
1 1 1 -27 19 8  o 12.54530 4.028508  29.71568       16.00559 7.666505      114.7  54.00688       27.82021 17.69737       19.56849 15.25180 5.317319 10.41285 4.251888 4.838947       6.808262 0.01 
1 1 1 -27 19 9  o 9.852496 3.800542  16.22814       14.80615 15.37000      167.5  17.47776       28.33999 15.75901       17.36443 10.74322 4.760313 9.917915 4.021807 0.8253069      6.231814 0.02 
1 1 1 -27 19 10 o 9.156699 3.687049  12.76075       14.47964 14.20413      23.6   32.40795       25.91028 3.838537       17.46056 12.09514 4.909812 8.317505 3.707936 3.777637       6.152645 0.02 
1 1 1 -27 19 11 o 7.910553 3.538557  2.771004       16.04526 10.70004      -55.4  0.000000       0.000000 2.771004       16.04526 ?        ?        7.910553 3.538557 ?              ?        0.01 
1 1 1 -27 19 12 o 13.66069 3.933917  37.09443       15.82682 13.43841      172.2  26.37323       29.33105 41.49821       18.79834 11.01076 4.862533 13.91181 4.353619 -2.901055      6.526731 0.04 
1 1 1 -27 19 13 o 12.94632 3.909577  34.09592       15.32638 11.08385      53.7   23.27949       28.44861 38.51905       18.19213 10.51833 4.707926 13.24967 4.298385 -2.731340      6.375004 0.03 
1 1 1 -27 19 14 o 7.347013 3.284242  3.020250       13.79679 8.943968      -101.2 -48.73605      27.86900 19.82290       15.87920 6.637663 3.338641 9.925646 3.905065 -3.287982      5.137709 0.01 
1 1 1 -27 19 15 o 8.032608 3.448427  8.786787       13.89429 1.564431      -159.5 -8.761796      28.03165 14.50241       15.99778 8.086870 3.929132 8.981050 3.771007 -0.8941793     5.445969 0.00 
1 1 1 -27 19 16 o 7.569664 3.716103  -14.96648      27.03070 5.575183      143.9  -14.96648      27.03070 0.000000       0.000000 7.569664 3.716103 ?        ?        ?              ?        0.01 
1 1 1 -27 20 5  f 12.54318 5.102021  31.56767       28.04526 4.749938      22.6   31.56767       28.04526 0.000000       0.000000 12.54318 5.102021 ?        ?        ?              ?        0.01 
1 1 1 -27 20 6  f 8.423030 3.571556  6.849754       14.57987 5.960341      -144.3 16.27654       27.58888 3.196871       17.17395 10.80314 4.745407 8.372766 3.708050 2.430376       6.022336 0.01 
1 1 1 -27 20 7  o 9.077272 3.760871  10.79575       15.60309 11.85923      175.3  -4.988189      27.51668 18.27602       18.94293 9.040174 4.251612 10.42863 4.210819 -1.388458      5.983912 0.02 
1 1 1 -27 20 8  o 11.02567 4.011915  22.73980       16.00060 10.97430      -7.0   14.10137       27.05707 27.38538       19.84192 10.32886 4.609441 11.70670 4.427840 -1.377836      6.391613 0.02 
1 1 1 -27 20 9  o 13.00892 4.467611  35.74996       19.60846 1.914357      9.8    0.000000       0.000000 35.74996       19.60846 ?        ?        13.00892 4.467611 ?              ?        0.00 
1 1 1 -27 20 10 f 5.706541 2.760382  -15.00586      13.44487 2.067775      -30.6  -44.61106      26.12050 -4.335064      15.68180 6.728417 3.362259 7.104486 3.297525 -0.3760691     4.709400 0.00 
1 1 1 -27 20 11 o 6.744025 3.116161  -3.508703      13.77095 4.509528      2.8    10.77273       27.36640 -8.351206      15.93554 9.662205 4.438534 6.748502 3.192515 2.913702       5.467425 0.00 
1 1 1 -27 20 12 f 7.336650 3.300040  1.758265       14.16856 7.352316      -120.6 10.26474       27.42895 -1.337568      16.54714 9.474735 4.384939 7.409815 3.420975 2.064920       5.561543 0.01 
1 1 1 -27 20 13 o 5.031842 2.481462  -20.03439      12.50990 2.264675      -9.7   -40.50516      25.21021 -13.34703      14.40909 6.545681 3.275748 5.940166 2.869550 0.6055155      4.354865 0.00 
1 1 1 -27 20 14 o 7.675948 3.744285  -13.79391      26.16117 8.112222      148.0  -13.79391      26.16117 0.000000       0.000000 7.675948 3.744285 ?        ?        ?              ?        0.01 
1 1 1 -26 0  1  o 22.34780 2.882284  73.98126       17.17422 33.64101      0.0    73.98126       17.17422 73.98126       17.17422 22.34780 2.882284 22.34780 2.882284 0.000000       0.000000 0.05 
1 1 1 -26 0  2  o 20.84239 3.170273  65.53650       17.19648 17.01210      180.0  65.53650       17.19648 65.53650       17.19648 20.84239 3.170273 20.84239 3.170273 0.000000       0.000000 0.02 
1 1 1 -26 0  3  o 11.21358 6.693484  21.94268       37.05768 24.43623      0.0    21.94268       37.05768 21.94268       37.05768 11.21358 6.693484 11.21358 6.693484 0.000000       0.000000 0.02 
1 1 1 -26 0  4  o 22.16946 3.093711  73.42122       18.09484 13.42534      180.0  73.42122       18.09484 73.42122       18.09484 22.16946 3.093711 22.16946 3.093711 0.000000       0.000000 0.02 
1 1 1 -26 0  5  o 7.415992 4.276970  10.04401       14.27062 6.362352      180.0  10.04401       14.27062 10.04401       14.27062 7.415992 4.276970 7.415992 4.276970 0.000000       0.000000 0.00 
1 1 1 -26 0  6  o 74.18899 2.110423  775.8342       43.66407 11.78724      0.0    775.8342       43.66407 775.8342       43.66407 74.18899 2.110423 74.18899 2.110423 0.000000       0.000000 0.06 
1 1 1 -26 0  7  o 46.61676 2.141565  307.6024       27.75780 4.434176      180.0  307.6024       27.75780 307.6024       27.75780 46.61676 2.141565 46.61676 2.141565 0.000000       0.000000 0.02 
1 1 1 -26 0  8  o 29.51908 3.054283  127.3019       24.51760 8.313115      180.0  127.3019       24.51760 127.3019       24.51760 29.51908 3.054283 29.51908 3.054283 0.000000       0.000000 0.02 
1 1 1 -26 0  9  o 70.60484 2.092263  703.3056       41.19050 33.74309      180.0  703.3056       41.19050 703.3056       41.19050 70.60484 2.092263 70.60484 2.092263 0.000000       0.000000 0.19 
1 1 1 -26 0  10 o 43.53041 2.179767  268.9119       26.35785 4.863678      0.0    268.9119       26.35785 268.9119       26.35785 43.53041 2.179767 43.53041 2.179767 0.000000       0.000000 0.02 
1 1 1 -26 0  11 o 22.03459 2.972303  72.47191       17.36193 13.41435      0.0    72.47191       17.36193 72.47191       17.36193 22.03459 2.972303 22.03459 2.972303 0.000000       0.000000 0.03 
1 1 1 -26 0  12 o 22.03928 2.795806  72.07770       16.46128 6.729753      0.0    72.07770       16.46128 72.07770       16.46128 22.03928 2.795806 22.03928 2.795806 0.000000       0.000000 0.01 
1 1 1 -26 0  13 o 11.83221 4.599316  27.61917       14.47711 23.43731      180.0  27.61917       14.47711 27.61917       14.47711 11.83221 4.599316 11.83221 4.599316 0.000000       0.000000 0.03 
1 1 1 -26 0  14 o 11.34630 5.736743  28.76038       22.57381 21.70312      0.0    28.76038       22.57381 28.76038       22.57381 11.34630 5.736743 11.34630 5.736743 0.000000       0.000000 0.03 
1 1 1 -26 0  15 o 4.925823 3.300362  -4.056571      12.66771 7.339716      180.0  -4.056571      12.66771 -4.056571      12.66771 4.925823 3.300362 4.925823 3.300362 0.000000       0.000000 0.00 
1 1 1 -26 0  16 o 6.545598 3.912373  7.132753       12.69313 25.57599      0.0    7.132753       12.69313 7.132753       12.69313 6.545598 3.912373 6.545598 3.912373 0.000000       0.000000 0.02 
1 1 1 -26 0  17 o 9.062635 4.468437  18.12436       13.53179 9.877644      0.0    18.12436       13.53179 18.12436       13.53179 9.062635 4.468437 9.062635 4.468437 0.000000       0.000000 0.01 
1 1 1 -26 0  18 o 25.70681 3.204204  100.3940       22.04916 0.4300652     180.0  100.3940       22.04916 100.3940       22.04916 25.70681 3.204204 25.70681 3.204204 0.000000       0.000000 0.00 
1 1 1 -26 0  19 o 17.49973 3.124750  48.44133       13.82774 1.005794      0.0    48.44133       13.82774 48.44133       13.82774 17.49973 3.124750 17.49973 3.124750 0.000000       0.000000 0.00 
1 1 1 -26 0  20 o 3.750136 2.644914  -11.89034      11.04356 3.124529      180.0  -11.89034      11.04356 -11.89034      11.04356 3.750136 2.644914 3.750136 2.644914 0.000000       0.000000 0.00 
1 1 1 -26 0  21 o 8.018622 4.243300  14.95676       12.73672 7.584165      180.0  14.95676       12.73672 14.95676       12.73672 8.018622 4.243300 8.018622 4.243300 0.000000       0.000000 0.01 
1 1 1 -26 0  22 o 5.649673 3.593777  3.398872       12.42971 4.246973      0.0    3.398872       12.42971 3.398872       12.42971 5.649673 3.593777 5.649673 3.593777 0.000000       0.000000 0.00 
1 1 1 -26 0  23 o 8.152564 4.937037  16.09130       20.75008 14.50279      180.0  16.09130       20.75008 16.09130       20.75008 8.152564 4.937037 8.152564 4.937037 0.000000       0.000000 0.03 
1 1 1 -26 0  24 o 14.66857 2.338876  33.87612       8.856039 1.205182      0.0    33.87612       8.856039 33.87612       8.856039 14.66857 2.338876 14.66857 2.338876 0.000000       0.000000 0.00 
1 1 1 -26 0  25 o 3.949005 2.599452  -0.1818606     7.299886 2.609706      0.0    -0.1818606     7.299886 -0.1818606     7.299886 3.949005 2.599452 3.949005 2.599452 0.000000       0.000000 0.00 
1 1 1 -26 0  26 o 6.728755 4.103913  11.34899       14.55864 0.4347458     0.0    11.34899       14.55864 11.34899       14.55864 6.728755 4.103913 6.728755 4.103913 0.000000       0.000000 0.00 
1 1 1 -26 0  27 o 4.833155 3.111588  2.990479       9.670912 1.400291      0.0    2.990479       9.670912 2.990479       9.670912 4.833155 3.111588 4.833155 3.111588 0.000000       0.000000 0.00 
1 1 1 -26 0  28 o 4.412106 2.922200  0.8129940      9.452336 5.133604      180.0  0.8129940      9.452336 0.8129940      9.452336 4.412106 2.922200 4.412106 2.922200 0.000000       0.000000 0.01 
1 1 1 -26 0  29 o 14.41332 3.482133  39.75953       12.15531 3.832765      180.0  39.75953       12.15531 39.75953       12.15531 14.41332 3.482133 14.41332 3.482133 0.000000       0.000000 0.02 
1 1 1 -26 1  1  f 20.83768 2.834292  63.19962       16.07346 30.72790      -113.7 68.54739       17.64935 37.20135       38.91475 21.66710 2.995581 16.65401 6.221735 5.013088       6.905323 0.04 
1 1 1 -26 1  2  o 18.65282 2.963769  51.00251       14.92934 33.92033      74.7   48.81228       16.24082 62.94437       37.92264 18.13514 3.327959 19.94277 6.174574 -1.807634      7.014319 0.04 
1 1 1 -26 1  3  o 5.828528 2.617469  -3.966291      8.873553 21.50002      -147.6 4.057710       13.05878 -10.84936      12.09479 8.450008 3.464553 6.156504 2.870460 2.293505       4.499185 0.01 
1 1 1 -26 1  4  o 18.00306 3.094619  47.75817       15.00462 26.18127      -178.8 43.48433       38.60064 48.51889       16.28533 17.42049 6.245643 18.07670 3.347791 -0.6562099     7.086308 0.03 
1 1 1 -26 1  5  o 37.11898 2.010643  195.3238       20.77387 23.88783      26.7   173.0206       43.53631 201.8989       23.63849 33.82916 4.735839 37.66983 2.256371 -3.840664      5.245892 0.06 
1 1 1 -26 1  6  o 21.30896 2.129953  64.90577       12.51095 7.586508      -110.9 58.80803       17.88344 70.75072       17.50882 19.94826 3.325771 22.05029 2.913254 -2.102034      4.421290 0.01 
1 1 1 -26 1  7  o 14.61878 2.865676  31.59591       11.28580 14.41500      -137.4 36.82574       16.27543 26.75212       15.66323 15.60042 3.775274 13.38115 3.931072 2.219268       5.450323 0.02 
1 1 1 -26 1  8  o 10.60471 3.312857  16.22400       10.88985 28.03810      65.7   23.73958       15.25901 8.422897       15.54616 12.68951 3.914622 9.742915 3.854351 2.946597       5.493659 0.02 
1 1 1 -26 1  9  o 27.08877 1.977551  104.3873       14.86366 27.24672      -109.8 105.0786       19.34997 103.3922       23.21463 27.00540 2.596560 26.58371 3.189205 0.4216824      4.112560 0.06 
1 1 1 -26 1  10 o 26.04419 1.820898  96.33146       13.16626 26.61714      51.9   86.20467       18.40869 106.9367       18.83858 24.37097 2.751638 27.25673 2.501671 -2.885759      3.718853 0.06 
1 1 1 -26 1  11 o 34.76944 1.592973  170.8802       15.43339 14.39435      -92.0  161.7953       21.73441 180.1200       21.91899 33.60661 2.329205 35.50598 2.220691 -1.899376      3.218178 0.04 
1 1 1 -26 1  12 f 14.65091 3.395890  32.59777       13.62873 22.05070      -136.8 32.22053       15.88651 33.64927       26.52283 14.48073 3.857631 15.02694 5.194477 -0.5462046     6.470232 0.03 
1 1 1 -26 1  13 o 17.34728 2.299876  43.76120       10.87234 13.42720      97.9   40.88432       15.81553 46.33898       14.97084 16.34869 3.563342 17.57359 3.165533 -1.224907      4.766340 0.02 
1 1 1 -26 1  14 o 21.61846 1.942711  67.07482       11.60893 17.80172      -100.6 81.36069       16.81866 54.07502       16.04376 23.59568 2.593950 18.98146 3.134600 4.614218       4.068696 0.04 
1 1 1 -26 1  15 o 23.27307 2.175594  78.37964       13.98234 14.05479      -9.9   60.86278       26.24328 85.32332       16.52284 19.22382 4.878761 24.16782 2.482261 -4.944000      5.473932 0.04 
1 1 1 -26 1  16 o 15.51483 2.450755  35.70227       10.27091 14.77668      62.5   50.40449       15.23257 23.44555       13.90814 18.21522 3.104357 12.28253 3.727522 5.932692       4.850923 0.03 
1 1 1 -26 1  17 o 8.837798 3.078502  10.87499       9.324012 16.94777      62.0   20.76165       13.67196 2.278541       12.74869 11.58254 3.723639 7.862587 3.337072 3.719954       5.000154 0.02 
1 1 1 -26 1  18 o 21.27210 1.835577  65.54646       10.80261 4.518549      46.4   65.86003       15.79225 65.27071       14.80946 20.86263 2.778348 20.86705 2.596183 -0.4419327E-02 3.802549 0.01 
1 1 1 -26 1  19 o 19.60968 2.179788  56.97194       11.74094 16.80158      -130.5 64.33685       14.94728 45.10759       18.97143 20.57735 2.662266 16.25945 4.159764 4.317902       4.938755 0.05 
1 1 1 -26 1  20 o 10.87672 2.856837  18.80955       8.791688 13.64593      152.1  12.71885       12.60131 24.58596       12.27188 9.460497 3.539235 12.19548 3.448597 -2.734979      4.941559 0.03 
1 1 1 -26 1  21 o 21.99393 1.715653  70.72865       10.45914 11.12430      -51.9  47.87074       14.47968 95.66694       15.12427 17.19922 3.128493 25.28050 2.162036 -8.081282      3.802876 0.05 
1 1 1 -26 1  22 o 22.34936 2.094315  75.28966       12.92495 13.38424      -129.3 65.50762       15.32414 99.40092       24.05865 20.29663 2.774933 24.01002 3.705599 -3.713387      4.629440 0.06 
1 1 1 -26 1  23 o 33.63688 1.230189  162.9242       11.54160 21.17794      55.7   183.6453       19.91189 152.4400       14.16361 34.80193 2.057025 32.22651 1.577874 2.575428       2.592497 0.15 
1 1 1 -26 1  24 o 5.424922 2.138514  3.195405       4.770299 14.11767      -154.2 12.78806       7.064648 -4.843642      6.467305 8.746452 2.657091 4.451607 2.083231 4.294845       3.376387 0.02 
1 1 1 -26 1  25 o 4.774710 2.206420  -3.468593      6.906342 6.874881      -99.8  -11.17377      18.80980 -2.267990      7.424936 6.926121 3.328783 5.135435 2.341220 1.790687       4.069657 0.01 
1 1 1 -26 1  26 o 6.514701 2.502285  6.186253       6.399071 2.402436      55.5   1.337861       8.913099 11.34358       9.192680 6.037755 2.672760 8.044320 3.020098 -2.006565      4.032944 0.00 
1 1 1 -26 1  27 f 9.683407 2.880063  17.77274       8.365020 3.255970      -142.3 24.12280       10.44226 6.399089       13.97511 10.96298 3.206730 7.395214 3.305622 3.567769       4.605459 0.01 
1 1 1 -26 1  28 o 11.89759 2.456322  25.10638       7.894324 3.360082      -23.6  20.54966       11.04338 29.86821       11.28919 9.637488 3.350750 11.92378 3.284383 -2.286296      4.691982 0.01 
1 1 1 -26 1  29 o 10.81352 2.917729  23.64533       9.017201 3.014645      -158.3 29.72485       11.30341 13.00490       14.95391 11.56594 3.322652 7.775951 3.451046 3.789990       4.790588 0.01 
1 1 1 -26 2  1  o 36.45034 2.019318  188.5285       20.48409 20.85470      -64.1  204.6293       23.77971 142.2169       40.33014 37.90791 2.255453 30.48172 4.901811 7.426184       5.395815 0.05 
1 1 1 -26 2  2  o 19.02884 2.184854  51.95869       11.40523 57.41306      114.6  47.43381       16.14666 56.46431       16.11226 17.85753 3.359580 19.62087 3.037234 -1.763340      4.528969 0.07 
1 1 1 -26 2  3  o 31.96919 1.696172  144.4022       15.09577 19.18254      -96.9  161.4172       21.99645 129.2538       20.75490 33.63457 2.355648 30.04020 2.495413 3.594372       3.431642 0.04 
1 1 1 -26 2  4  o 25.30892 1.909488  90.95737       13.40251 18.07575      -38.9  86.92449       19.34780 94.67785       18.58333 24.48468 2.883535 25.64191 2.631242 -1.157230      3.903615 0.03 
1 1 1 -26 2  5  o 42.36453 2.185989  254.9670       25.78636 21.10001      -50.2  0.000000       0.000000 254.9670       25.78636 ?        ?        42.36453 2.185989 ?              ?        0.06 
1 1 1 -26 2  6  o 53.12872 1.815815  398.7286       26.91368 9.912535      153.9  433.5064       57.61678 389.0223       30.43858 54.39555 3.815380 52.38538 2.083871 2.010166       4.347372 0.04 
1 1 1 -26 2  7  o 48.82341 1.496805  335.6385       20.39347 17.10799      110.5  327.3877       29.29063 343.4010       28.41091 48.00389 2.189711 49.20921 2.071095 -1.205315      3.014012 0.06 
1 1 1 -26 2  8  o 20.49266 2.167018  60.19071       12.21942 6.445619      151.4  38.88680       17.14802 82.16782       17.41685 15.99404 3.878046 23.84259 2.659848 -7.848551      4.702556 0.01 
1 1 1 -26 2  9  o 28.89207 1.743027  118.2378       14.00454 22.99314      80.3   105.1341       19.80058 131.3542       19.81026 26.98717 2.660661 30.29022 2.359467 -3.303055      3.556150 0.05 
1 1 1 -26 2  10 o 35.41895 1.750439  177.6223       17.26815 22.45195      -35.6  166.5349       22.10510 194.9824       27.65998 34.11528 2.333216 36.77865 2.710866 -2.663368      3.576687 0.07 
1 1 1 -26 2  11 o 46.78748 1.747887  309.8878       22.80813 18.61433      -145.6 309.8628       27.15175 309.9476       42.03887 46.65466 2.088306 46.03188 3.290449 0.6227837      3.897188 0.08 
1 1 1 -26 2  12 o 35.37842 1.545210  176.9630       15.23660 18.60702      -11.2  184.1824       22.11438 170.4388       21.02265 35.87007 2.217482 34.51060 2.191663 1.359474       3.117790 0.07 
1 1 1 -26 2  13 o 16.64633 2.489739  40.63475       11.22419 11.49237      75.0   50.68696       16.23938 31.44029       15.53109 18.34546 3.289158 14.26337 3.820776 4.082090       5.041516 0.02 
1 1 1 -26 2  14 o 18.25307 2.205552  48.37680       11.01992 10.95278      -94.7  53.41140       16.05364 43.89051       15.15425 18.84418 3.161026 16.98728 3.312037 1.856899       4.578392 0.02 
1 1 1 -26 2  15 o 18.67760 2.287126  50.92079       11.68623 22.41182      57.5   42.54856       19.09358 55.93568       14.77737 16.32491 4.171347 19.38791 2.809874 -3.062992      5.029466 0.05 
1 1 1 -26 2  16 o 31.89857 1.800854  145.6797       15.98428 21.04716      -122.9 152.4529       29.95851 142.9843       18.89909 31.65299 3.443035 31.43232 2.165286 0.2206688      4.067303 0.08 
1 1 1 -26 2  17 o 9.632096 3.071018  13.87050       9.313918 9.906010      -95.2  3.975666       13.57099 22.68125       12.80601 8.317520 3.481533 12.00950 3.561400 -3.691978      4.980425 0.01 
1 1 1 -26 2  18 o 23.29148 1.751373  78.28787       11.31342 7.641852      -118.1 82.22234       16.48746 74.78693       15.55261 23.46253 2.556475 22.38009 2.531719 1.082441       3.597939 0.03 
1 1 1 -26 2  19 o 26.76319 1.591315  103.0956       11.84512 1.771498      -45.2  105.2318       17.24109 101.1859       16.30145 26.59159 2.344640 26.13193 2.254802 0.4596615      3.252917 0.01 
1 1 1 -26 2  20 o 20.14098 2.101885  60.27668       11.65383 5.112530      137.0  72.73137       14.85350 40.33329       18.79585 21.90345 2.470236 15.07645 4.269529 6.826996       4.932641 0.02 
1 1 1 -26 2  21 o 5.587608 2.579845  -5.501751      9.412436 7.254853      -27.1  -13.70086      11.59308 10.35641       16.12285 5.461460 2.621847 9.368468 3.846305 -3.907009      4.654906 0.01 
1 1 1 -26 2  22 o 22.19921 1.732711  72.63757       10.66161 15.64812      146.5  82.20254       15.45691 63.95667       14.72527 23.05899 2.436007 20.11294 2.687667 2.946054       3.627353 0.07 
1 1 1 -26 2  23 o 6.358416 2.383395  5.309928       5.720446 8.344046      15.8   7.286497       12.96953 4.832532       6.373943 8.128797 3.403090 6.372367 2.483788 1.756430       4.213102 0.01 
1 1 1 -26 2  24 f 5.382022 2.278048  1.611421       5.913876 3.929786      112.9  30.84198       18.63688 -1.661437      6.236173 11.94422 4.332195 4.849047 2.184517 7.095175       4.851806 0.00 
1 1 1 -26 2  25 o 8.069507 2.466376  10.89371       6.074633 11.47703      -40.3  19.51799       9.095637 3.949580       8.161703 10.41358 2.977052 6.423125 2.695018 3.990460       4.015714 0.02 
1 1 1 -26 2  26 o 9.574040 2.494641  15.85142       6.739015 2.041476      -45.8  14.91670       9.358141 16.85827       9.712548 8.914565 3.085316 9.386400 3.145108 -0.4718351     4.405778 0.01 
1 1 1 -26 2  27 o 4.601038 2.131655  -2.906647      6.508012 4.285757      131.9  -1.525089      9.128162 -4.334913      9.281183 5.575190 2.561945 5.275129 2.477224 0.3000607      3.563734 0.00 
1 1 1 -26 2  28 o 12.90543 2.585607  30.12762       8.997633 5.361310      118.3  21.51074       11.51322 43.64783       14.42160 9.747450 3.419091 13.94681 3.656889 -4.199362      5.006298 0.02 
1 1 1 -26 2  29 o 6.759330 2.813038  7.716861       8.784667 3.223097      -9.5   8.677787       10.48275 5.450341       16.09940 7.036397 3.007461 7.035968 3.290761 0.4286766E-03  4.458019 0.01 
1 1 1 -26 3  1  o 30.76657 1.727073  133.9128       14.78610 43.33124      140.3  124.6147       21.09211 142.8977       20.73390 29.44376 2.590369 31.61570 2.364417 -2.171938      3.507204 0.09 
1 1 1 -26 3  2  o 69.00106 1.677518  670.9553       32.33954 23.15959      -23.3  687.5339       42.14100 647.2041       50.43961 69.61252 2.169388 67.26016 2.689550 2.352356       3.455419 0.10 
1 1 1 -26 3  3  o 17.78691 2.347661  45.67928       11.38209 14.08750      -154.9 51.03009       16.66941 41.00546       15.57924 18.54002 3.340968 16.53998 3.481644 2.000048       4.825340 0.02 
1 1 1 -26 3  4  o 19.76184 2.231724  56.06041       12.10662 23.37687      27.4   52.09716       18.55945 58.99594       15.97289 18.62854 3.696456 20.09239 2.931729 -1.463852      4.717926 0.03 
1 1 1 -26 3  5  o 47.21455 1.517443  313.9535       19.99101 23.34867      -90.1  303.2092       29.02936 323.6447       27.57015 46.17224 2.257167 47.77297 2.070516 -1.600731      3.062979 0.08 
1 1 1 -26 3  6  o 16.95015 2.604077  41.87228       11.93828 27.61298      44.2   40.26753       17.78867 43.18737       16.10339 16.27416 3.952224 16.96990 3.512288 -0.6957455     5.287366 0.04 
1 1 1 -26 3  7  o 26.51743 2.311969  100.6369       16.95761 1.749848      91.0   72.97041       39.34187 106.9499       18.79299 21.23936 6.227566 27.29079 2.492203 -6.051439      6.707730 0.00 
1 1 1 -26 3  8  o 21.46917 2.066172  65.88425       12.24059 16.85675      -169.1 75.62786       17.75400 57.05626       16.89923 22.79762 2.849430 19.65300 3.186752 3.144611       4.274885 0.03 
1 1 1 -26 3  9  o 16.00890 2.573417  37.48794       11.12019 15.70555      -95.5  49.50632       16.11801 26.57074       15.36187 18.23252 3.284933 13.28941 3.890058 4.943103       5.091496 0.02 
1 1 1 -26 3  10 o 9.910691 3.580924  12.39762       12.71785 3.350636      -60.9  4.106752       14.69894 37.08676       25.36524 8.826223 3.652964 15.60909 5.076426 -6.782862      6.254138 0.00 
1 1 1 -26 3  11 o 13.55015 2.939158  27.49449       10.80620 4.673739      70.9   29.10060       15.34144 25.91291       15.22379 13.80608 3.838708 13.09053 3.883344 0.7155418      5.460407 0.01 
1 1 1 -26 3  12 o 17.82532 2.667859  46.68323       12.87859 8.374090      63.1   50.96106       16.97851 40.88711       19.76315 18.37055 3.434240 16.16770 4.300632 2.202850       5.503584 0.02 
1 1 1 -26 3  13 o 29.86771 1.654450  126.6554       13.75202 8.549791      21.7   113.1813       19.90931 138.9500       19.01788 27.90549 2.582922 31.09937 2.203027 -3.193878      3.394822 0.03 
1 1 1 -26 3  14 o 15.36059 2.849716  35.37697       11.77965 18.45094      165.6  42.62495       19.70056 31.34360       14.69618 16.37319 4.264824 14.20250 3.675586 2.170693       5.630156 0.03 
1 1 1 -26 3  15 o 14.11036 2.724972  29.93652       10.35368 12.88166      -88.0  31.61980       14.93417 28.37868       14.36692 14.19584 3.720883 13.46868 3.703252 0.7271681      5.249671 0.02 
1 1 1 -26 3  16 o 13.85924 2.736786  29.07239       10.22101 11.21441      82.3   33.73510       15.11721 25.14602       13.87228 14.59284 3.702510 12.65440 3.694547 1.938442       5.230513 0.02 
1 1 1 -26 3  17 o 17.81800 2.491497  47.30267       12.06449 16.67790      -46.3  57.15792       24.59904 44.18132       13.84381 18.29212 4.766121 16.96567 3.031894 1.326443       5.648742 0.04 
1 1 1 -26 3  18 o 14.08907 2.517823  30.09219       9.547249 4.897331      166.9  29.14263       14.00303 30.91702       13.05089 13.39464 3.645228 13.90062 3.391070 -0.5059881     4.978659 0.01 
1 1 1 -26 3  19 o 33.04216 1.742758  157.9650       16.03164 7.070774      61.9   153.2151       19.51443 167.8262       28.11732 32.22954 2.179987 32.88096 3.097166 -0.6514168     3.787450 0.04 
1 1 1 -26 3  20 o 17.81426 2.052136  47.17469       10.02733 18.44681      31.7   35.35682       14.69244 57.47863       13.71912 14.49780 3.634557 19.35172 2.603422 -4.853921      4.470772 0.06 
1 1 1 -26 3  21 f 12.37272 3.033788  25.05173       10.40545 15.96742      -171.9 8.675171       13.32103 50.68397       16.66555 8.677066 3.521128 17.32367 3.562289 -8.646605      5.008817 0.04 
1 1 1 -26 3  22 o 11.17281 2.913787  20.65088       9.188457 9.956467      -171.6 15.15512       13.31146 25.65260       12.69904 9.719679 3.637309 12.08589 3.536626 -2.366215      5.073238 0.02 
1 1 1 -26 3  23 o 8.982706 2.526415  13.14805       6.604606 18.27812      -12.4  -11.50033      18.85958 16.59345       7.051116 7.207448 3.427993 10.09407 2.510652 -2.886617      4.249060 0.03 
1 1 1 -26 3  24 o 3.560683 1.722236  -7.434604      5.230870 5.053495      79.1   9.814275       12.98731 -10.77456      5.714911 8.336815 3.440444 3.437726 1.691815 4.899089       3.833913 0.00 
1 1 1 -26 3  25 o 19.38650 1.456955  55.82237       7.833703 13.48394      176.1  57.21581       11.19200 54.48404       10.96844 18.99456 2.146521 18.51825 2.160535 0.4763069      3.045564 0.06 
1 1 1 -26 3  26 o 4.914448 2.212466  -0.9768316     6.384332 11.59852      58.8   -1.935510      9.242498 -0.1019577     8.829288 5.633810 2.584842 5.780225 2.602075 -0.1464152     3.667724 0.01 
1 1 1 -26 3  27 o 14.71286 2.197942  35.96010       8.758345 1.691961      161.3  34.06003       11.17023 38.99247       14.11132 13.33504 3.062788 13.40023 3.664458 -0.6518745E-01 4.775869 0.01 
1 1 1 -26 3  28 o 6.935251 2.832609  8.005570       8.687699 12.95630      -118.3 8.149060       10.59707 7.711450       15.17184 7.105952 3.030118 7.382810 3.358371 -0.2768574     4.523303 0.02 
1 1 1 -26 3  29 o 8.002471 2.914770  13.24387       8.448783 7.669086      53.6   13.54545       10.60178 12.71901       13.98612 7.900118 3.163940 7.705214 3.381858 0.1949048      4.631143 0.02 
1 1 1 -26 4  1  o 13.49123 2.889253  27.07529       10.56228 25.24957      -153.4 26.71382       15.47442 27.39059       14.45254 13.34071 3.904063 13.47675 3.717731 -0.1360378     5.391033 0.02 
1 1 1 -26 4  2  o 19.97478 2.212403  57.27811       12.14012 41.59208      6.9    50.69539       17.47853 63.41394       16.87482 18.40472 3.527453 20.81404 2.987334 -2.409323      4.622455 0.06 
1 1 1 -26 4  3  f 51.48030 1.832560  374.6552       26.31580 13.08508      -120.9 381.3711       37.30512 368.0031       37.12785 51.63604 2.594168 50.70444 2.629842 0.9315987      3.694019 0.04 
1 1 1 -26 4  4  o 39.15328 1.580607  216.2048       17.25478 16.60962      141.7  230.1179       25.67341 204.7428       23.30241 40.18676 2.296154 37.92739 2.208615 2.259365       3.185954 0.04 
1 1 1 -26 4  5  o 18.73292 2.234648  50.47977       11.46532 21.84704      -143.4 41.23165       16.94242 58.29315       15.57285 16.50250 3.758935 19.97622 2.872769 -3.473719      4.731003 0.03 
1 1 1 -26 4  6  o 21.63614 2.043268  66.85133       12.20510 7.658766      -66.6  70.08768       17.75424 63.95145       16.80600 21.90076 2.978694 20.90997 2.959341 0.9907951      4.198847 0.01 
1 1 1 -26 4  7  o 15.88434 2.638498  36.96080       11.29882 14.30705      72.0   28.72953       16.12131 44.90759       15.84028 13.79765 3.969418 17.32649 3.393676 -3.528840      5.222386 0.02 
1 1 1 -26 4  8  o 36.45080 2.777184  191.6109       28.06989 9.688630      14.2   143.6682       41.34507 232.6039       38.23119 30.45075 5.035613 39.84514 3.468786 -9.394390      6.114726 0.03 
1 1 1 -26 4  9  o 28.11444 2.128031  112.8611       16.59133 13.45564      -45.9  144.7759       38.70569 105.6769       18.36402 30.73168 4.653403 27.10341 2.451602 3.628267       5.259706 0.03 
1 1 1 -26 4  10 o 19.59219 2.168865  55.23392       11.67349 15.79146      -28.6  56.44168       16.86424 54.12286       16.17495 19.48692 3.209122 19.09722 3.140609 0.3897038      4.490199 0.03 
1 1 1 -26 4  11 o 6.135433 2.756153  -4.165281      9.847311 17.81667      81.2   3.477233       15.13660 -9.773357      12.96633 8.809319 3.681381 6.519732 3.016479 2.289588       4.759381 0.01 
1 1 1 -26 4  12 o 36.41533 1.542324  187.5983       15.65619 32.32232      -136.3 178.7729       23.22875 194.9448       21.19337 35.24601 2.372700 36.94265 2.061517 -1.696644      3.143177 0.12 
1 1 1 -26 4  13 o 10.63572 3.594467  16.10516       12.68505 30.83282      18.7   31.68225       18.45071 2.142706       17.46830 14.25126 4.286506 9.110887 3.887879 5.140374       5.787032 0.03 
1 1 1 -26 4  14 o 21.25440 1.974637  65.01199       11.59182 26.59910      -124.5 69.07791       17.27899 61.68459       15.63119 21.54533 2.947686 20.39491 2.818472 1.150429       4.078313 0.06 
1 1 1 -26 4  15 o 11.23943 3.115712  19.32444       10.12335 20.54662      -91.2  2.800435       14.54610 34.84515       14.09758 8.448367 3.574183 14.97698 3.441418 -6.528613      4.961668 0.03 
1 1 1 -26 4  16 o 43.84876 1.417691  272.7495       17.34517 15.02856      65.3   242.7779       24.39694 303.3828       24.66480 40.96899 2.138828 45.95598 1.925254 -4.986984      2.877705 0.08 
1 1 1 -26 4  17 o 14.32704 2.467203  30.84391       9.519498 10.92372      -169.7 35.56386       13.95911 26.74047       13.01557 14.99248 3.409790 12.95485 3.509670 2.037634       4.893307 0.02 
1 1 1 -26 4  18 o 8.242061 3.184689  7.888796       10.40919 14.94593      142.1  21.29332       13.25238 -13.70033      16.81844 11.54428 3.661198 7.053348 3.319289 4.490935       4.941867 0.02 
1 1 1 -26 4  19 o 6.707614 2.905959  0.4477020      10.04328 19.99549      7.8    -8.211796      21.36804 2.903136       11.37843 8.435306 3.891953 7.468649 3.160493 0.9666562      5.013583 0.02 
1 1 1 -26 4  20 o 16.19840 2.196085  39.48239       9.683004 8.575752      152.9  39.26510       14.43892 39.65998       13.05334 15.40490 3.441656 15.72363 3.081611 -0.3187351     4.619667 0.02 
1 1 1 -26 4  21 o 6.248459 2.688150  1.075032       8.476798 9.087565      -144.5 4.023221       13.16738 -1.011626      11.07764 7.889491 3.371324 6.671490 2.965042 1.218001       4.489688 0.01 
1 1 1 -26 4  22 o 18.55584 2.362358  53.39870       11.96992 10.04978      -8.5   47.43744       22.27908 55.81778       14.19231 15.16385 4.738701 18.60722 2.818112 -3.443364      5.513351 0.04 
1 1 1 -26 4  23 o 3.959661 1.846966  -3.918028      5.015923 2.466500      -85.8  1.730613       12.36555 -5.030512      5.487674 7.161864 3.160251 4.017192 1.892199 3.144671       3.683423 0.00 
1 1 1 -26 4  24 o 11.50716 2.324759  21.45833       7.216510 8.806457      57.3   11.67336       14.65972 24.58788       8.290611 8.749268 3.636957 12.20032 2.515829 -3.451052      4.422313 0.02 
1 1 1 -26 4  25 o 20.12894 1.704469  61.53551       9.495605 8.356530      -122.2 34.30818       16.54642 74.90565       11.59497 12.44092 4.103238 22.00548 1.904675 -9.564562      4.523754 0.04 
1 1 1 -26 4  26 o 12.60232 2.384782  26.77756       8.089291 3.791180      35.4   35.07399       10.63280 15.37706       12.46419 14.01191 2.813885 8.832438 3.464332 5.179475       4.463131 0.01 
1 1 1 -26 4  27 o 8.038852 2.916430  12.13409       8.446869 2.860528      -41.9  13.40393       10.28019 9.495128       14.81982 8.277035 3.173533 7.785389 3.446400 0.4916453      4.684975 0.01 
1 1 1 -26 4  28 o 17.47029 2.700882  56.16392       12.75826 4.733902      2.7    56.16392       12.75826 0.000000       0.000000 17.47029 2.700882 ?        ?        ?              ?        0.02 
1 1 1 -26 4  29 o 5.372670 2.453185  0.1333404      8.192957 1.953643      -162.1 3.792443       10.64464 -5.184879      12.83296 6.302772 2.845407 5.723828 2.750576 0.5789442      3.957526 0.00 
1 1 1 -26 5  1  o 6.233608 2.759210  -2.746647      9.496925 26.18129      32.3   -10.58558      14.08049 3.795537       12.86325 6.810341 3.148283 8.328149 3.429111 -1.517808      4.655157 0.01 
1 1 1 -26 5  2  o 25.47883 1.873679  92.25314       13.24456 35.71211      -112.2 108.8342       19.26722 77.39867       18.23651 27.50164 2.536098 23.04481 2.896233 4.456833       3.849670 0.06 
1 1 1 -26 5  3  o 22.38836 2.028127  71.54033       12.54863 33.08284      48.5   68.49905       18.28097 74.25020       17.25620 21.59446 3.120404 22.60388 2.791711 -1.009422      4.186953 0.05 
1 1 1 -26 5  4  o 44.42233 1.700252  278.7248       21.06314 14.49759      -120.4 264.5063       27.50943 298.8712       32.74568 43.07875 2.293910 45.68248 2.576065 -2.603737      3.449367 0.04 
1 1 1 -26 5  5  o 34.72496 1.600416  170.2584       15.48517 27.06912      -168.2 187.5938       23.31948 156.5849       20.71060 36.24820 2.314711 33.12446 2.251238 3.123745       3.228925 0.07 
1 1 1 -26 5  6  o 28.83101 1.739896  117.7445       13.94980 21.08113      -77.2  99.51671       20.31328 134.0131       19.19056 26.19481 2.819950 30.62551 2.258707 -4.430704      3.613015 0.05 
1 1 1 -26 5  7  o 31.79936 2.105597  144.0801       18.60166 21.23755      -19.3  129.1943       21.83714 183.4477       35.51231 29.93587 2.637872 35.24739 3.659317 -5.311520      4.510983 0.06 
1 1 1 -26 5  8  o 32.08681 1.635684  145.6065       14.61509 27.16487      119.1  160.7652       21.95647 133.5467       19.58409 33.50388 2.360728 30.53756 2.312590 2.966320       3.304710 0.07 
1 1 1 -26 5  9  o 20.66154 2.599411  62.07225       14.67409 1.307493      -136.1 15.36561       33.34777 73.28759       16.34118 13.46168 5.529768 22.45694 2.655820 -8.995260      6.134470 0.00 
1 1 1 -26 5  10 o 30.60812 2.085693  133.8033       17.72946 4.306767      96.8   113.5138       38.75489 139.1735       19.93817 26.59708 5.399951 31.14362 2.307823 -4.546537      5.872437 0.01 
1 1 1 -26 5  11 o 23.58696 2.078800  79.78983       13.55917 23.71832      -135.2 77.89748       22.40015 80.88418       17.03444 22.71300 3.653836 23.56904 2.631734 -0.8560390     4.502948 0.06 
1 1 1 -26 5  12 o 8.585143 3.161490  8.918824       9.981719 13.35301      -146.5 27.83364       15.34484 -4.955739      13.14228 13.44522 3.874072 7.097541 3.186548 6.347674       5.016226 0.01 
1 1 1 -26 5  13 o 29.09381 1.664567  120.3667       13.47399 9.247496      28.6   121.1399       19.75906 119.6946       18.42139 28.88522 2.472130 28.77981 2.310387 0.1054173      3.383684 0.03 
1 1 1 -26 5  14 o 11.13987 3.394317  18.77127       11.51718 24.09353      105.4  19.99593       14.98575 17.00415       18.00123 11.62857 3.906798 11.36597 4.234494 0.2625980      5.761425 0.03 
1 1 1 -26 5  15 o 8.029417 3.059694  7.236105       9.517467 16.22822      -115.8 -1.704810      13.81802 15.30630       13.12794 7.627756 3.354214 10.40497 3.650893 -2.777209      4.957799 0.01 
1 1 1 -26 5  16 o 15.63175 2.424164  36.36898       10.24454 13.56282      14.4   45.85921       15.12152 28.31783       13.92791 17.21011 3.264259 13.34669 3.636787 3.863425       4.886881 0.03 
1 1 1 -26 5  17 o 16.06997 2.806853  39.43323       12.14381 19.89899      -119.0 47.56097       15.12568 24.69268       20.36981 17.46910 3.217608 12.55915 4.532710 4.909946       5.558639 0.05 
1 1 1 -26 5  18 o 15.71663 2.261213  36.90779       9.643729 14.07706      49.4   38.58027       14.41320 35.55217       12.97628 15.48061 3.423410 14.96493 3.200471 0.5156765      4.686443 0.03 
1 1 1 -26 5  19 o 8.525790 3.018766  10.44002       8.990780 5.683898      -116.9 -5.240781      13.51313 22.89495       12.04321 6.918123 3.155673 11.81789 3.440119 -4.899770      4.668263 0.01 
1 1 1 -26 5  20 f 13.25006 2.962008  28.21897       10.68929 11.76980      -84.7  17.42047       21.07189 31.96058       12.40369 10.97041 4.436994 13.95442 3.243310 -2.984008      5.495996 0.03 
1 1 1 -26 5  21 o 19.17313 2.147067  55.54087       11.30407 7.701798      -61.8  58.20826       20.25767 54.33473       13.62213 17.95073 4.125778 18.57022 2.704964 -0.6194916     4.933444 0.03 
1 1 1 -26 5  22 o 5.507273 2.269451  2.221477       5.640179 24.60314      95.1   -17.09813      12.73190 6.938568       6.291166 5.447097 2.646890 6.984467 2.519241 -1.537370      3.654121 0.02 
1 1 1 -26 5  23 o 14.71390 1.861393  32.87643       7.481081 12.01954      -100.0 20.51835       14.44577 37.40543       8.745125 10.49458 3.812989 15.57261 2.060505 -5.078023      4.334116 0.04 
1 1 1 -26 5  24 o 6.417547 2.587733  4.758784       7.143378 11.62218      3.4    6.020121       13.91416 4.307352       8.324103 7.822934 3.404513 6.576210 2.737686 1.246724       4.368711 0.02 
1 1 1 -26 5  25 o 12.57535 3.046901  28.77895       10.59126 8.709641      123.2  23.26842       15.41455 33.70700       14.57712 10.40070 3.909518 12.70033 3.807809 -2.299629      5.457448 0.03 
1 1 1 -26 5  26 o 16.70506 1.914475  44.15466       8.774041 15.85572      -75.9  41.17488       11.33437 48.61029       13.85991 15.22683 2.766117 15.98553 3.214826 -0.7587023     4.241051 0.07 
1 1 1 -26 5  27 o 5.969495 2.563464  3.366469       7.682158 4.712146      75.0   3.413503       10.20794 3.305042       11.66586 6.443205 2.855868 6.655365 2.993945 -0.2121601     4.137595 0.01 
1 1 1 -26 5  28 o 7.217522 2.828225  9.605803       8.300492 12.95553      142.8  12.71689       10.53122 4.503312       13.48696 7.865346 3.152242 6.827182 3.128681 1.038164       4.441314 0.03 
1 1 1 -26 5  29 f 8.555333 3.306082  17.32893       11.21872 6.665317      -63.2  12.42553       12.46202 38.28989       25.76591 7.618404 3.268150 9.418181 4.319164 -1.799777      5.416270 0.02 
1 1 1 -26 6  1  o 25.16412 2.445621  91.21836       16.97758 18.51098      70.9   134.2724       49.33996 85.43611       18.08174 28.50636 6.357086 24.26125 2.714022 4.245104       6.912196 0.03 
1 1 1 -26 6  2  o 42.59455 1.549098  255.9860       18.40432 32.57375      -59.9  254.3223       26.85159 257.4600       25.27517 42.21098 2.285369 42.52908 2.133964 -0.3181000     3.126773 0.10 
1 1 1 -26 6  3  o 11.98274 3.055398  21.50275       10.25901 23.47652      148.3  52.02368       15.41787 -2.747279      13.74300 18.77440 3.043434 7.606751 3.345033 11.16765       4.522360 0.02 
1 1 1 -26 6  4  o 31.98381 1.683948  144.7264       14.99467 18.39144      116.2  148.4341       21.87729 141.4415       20.59233 32.16820 2.452691 31.42691 2.362568 0.7412910      3.405498 0.04 
1 1 1 -26 6  5  o 14.13186 2.841502  29.65310       10.82976 18.05383      64.1   46.74999       16.29029 16.11275       14.49723 17.65769 3.425669 10.96036 3.837258 6.697330       5.143905 0.02 
1 1 1 -26 6  6  o 19.13226 2.896594  53.76511       14.99943 8.204167      -155.6 55.41309       17.49573 49.19439       29.13729 19.27266 3.371972 17.67096 5.401741 1.601700       6.367810 0.01 
1 1 1 -26 6  7  o 6.857013 2.896407  0.9877616      9.527853 3.673760      -105.9 -12.73752      14.46870 11.49676       12.66046 6.710871 3.132449 9.710829 3.563136 -2.999958      4.744278 0.00 
1 1 1 -26 6  8  o 32.90323 1.648799  153.2225       15.10884 7.092153      27.9   151.2987       22.36958 154.8363       20.48838 32.42958 2.487912 32.89713 2.242557 -0.4675522     3.349443 0.02 
1 1 1 -26 6  9  o 16.13236 2.504577  38.10248       10.92277 7.566181      166.9  41.28280       16.45455 35.59706       14.60465 16.44435 3.674145 15.30055 3.493470 1.143799       5.069879 0.01 
1 1 1 -26 6  10 o 13.66687 3.644716  28.58377       14.17178 29.57425      -140.7 0.000000       0.000000 28.58377       14.17178 ?        ?        13.66687 3.644716 ?              ?        0.04 
1 1 1 -26 6  11 o 19.18548 2.657645  54.02909       13.86349 28.03836      -3.4   79.23428       35.10732 49.37254       15.08986 21.79578 5.701133 18.17809 3.081084 3.617683       6.480432 0.05 
1 1 1 -26 6  12 o 14.76804 2.737814  32.53739       10.88048 20.62601      140.4  31.45127       16.34684 33.40130       14.57909 14.20774 3.966995 14.71038 3.581357 -0.5026369     5.344452 0.03 
1 1 1 -26 6  13 o 14.51892 2.756721  31.60058       10.77363 23.26545      -87.7  26.66252       16.14149 35.56776       14.46794 13.12226 4.022269 15.17292 3.486249 -2.050662      5.322836 0.04 
1 1 1 -26 6  14 o 31.52270 1.597259  141.3733       14.02141 18.27947      72.4   152.7150       20.93896 132.1532       18.87916 32.44378 2.325426 30.20467 2.253402 2.239115       3.238121 0.07 
1 1 1 -26 6  15 o 10.98045 3.098364  18.52359       9.916739 10.93217      -169.6 10.97745       14.80584 24.66319       13.35489 9.768351 3.791690 12.53534 3.614845 -2.766991      5.238704 0.02 
1 1 1 -26 6  16 o 52.31811 1.652255  391.1454       24.12099 1.160354      -67.2  396.9759       29.61393 379.6523       41.57768 52.41247 2.026140 50.30287 2.971638 2.109600       3.596648 0.01 
1 1 1 -26 6  17 o 34.72255 1.492961  172.1963       14.44957 7.020455      76.3   171.3566       21.10152 172.9377       19.82749 34.18886 2.221138 34.45338 2.069337 -0.2645226     3.035722 0.04 
1 1 1 -26 6  18 o 7.387696 2.912939  5.666335       8.852726 15.14287      4.0    -8.212824      13.56607 15.96012       11.68316 6.650944 3.080078 10.17650 3.449536 -3.525557      4.624519 0.02 
1 1 1 -26 6  19 o 5.503205 2.506814  -3.981067      8.490084 19.01997      -157.3 -9.952269      13.06897 0.3790291      11.16757 6.291752 2.949840 6.986374 3.045104 -0.6946225     4.239601 0.01 
1 1 1 -26 6  20 o 12.09184 2.945951  23.67661       9.859399 15.38680      45.1   14.80754       14.79144 30.76782       13.22610 9.966805 3.810363 13.49339 3.484277 -3.526586      5.163240 0.03 
1 1 1 -26 6  21 o 18.31491 1.686302  49.36547       8.532002 9.810799      42.8   11.70467       21.93784 56.07710       9.261104 10.04743 4.323520 19.51120 1.716377 -9.463765      4.651750 0.03 
1 1 1 -26 6  22 o 17.94066 1.594076  47.45848       7.907112 10.16628      116.7  30.03289       15.31737 53.78907       9.232353 12.60693 3.927587 19.00173 1.758998 -6.394802      4.303489 0.04 
1 1 1 -26 6  23 o 15.31835 2.432919  37.66893       10.06466 5.431801      -89.3  34.32696       15.48057 40.11585       13.24633 13.20887 3.915330 15.09344 3.238230 -1.884564      5.080939 0.02 
1 1 1 -26 6  24 o 5.301736 2.339233  -0.2182383E-01 6.773641 11.49770      -101.5 -7.456328      14.42195 2.082370       7.672567 6.426896 3.039401 5.965638 2.561836 0.4612579      3.975042 0.01 
1 1 1 -26 6  25 o 5.266152 2.314499  0.4655547      6.571277 3.531584      -133.0 -2.155064      8.320848 4.808810       10.71207 5.385707 2.464106 6.977922 3.012068 -1.592216      3.891577 0.00 
1 1 1 -26 6  26 o 19.34626 1.741362  58.09102       9.311708 5.492209      -140.9 60.12701       12.22055 55.27248       14.37856 18.93360 2.361372 17.16479 3.112834 1.768806       3.907149 0.03 
1 1 1 -26 6  27 o 10.96214 2.856694  22.88644       8.836310 3.880288      4.0    14.79502       11.51396 34.48071       13.78269 8.439074 3.323718 12.27189 3.707800 -3.832814      4.979446 0.01 
1 1 1 -26 6  28 f 11.80635 3.473006  31.74660       12.21879 0.8942721     150.4  59.89595       14.18741 -49.09890      24.04345 17.44621 3.019959 5.570268 2.834248 11.87594       4.141632 0.00 
1 1 1 -26 7  1  o 22.80646 2.055210  74.45028       12.95525 27.70559      -85.4  99.98012       19.13413 52.83961       17.60430 26.26745 2.643129 18.73508 3.491625 7.532368       4.379221 0.04 
1 1 1 -26 7  2  o 16.14145 2.613566  38.23472       11.38388 53.19009      107.8  32.72693       16.87545 42.83411       15.42115 14.60980 4.012184 16.86723 3.390086 -2.257426      5.252647 0.06 
1 1 1 -26 7  3  o 15.29548 2.670396  34.46871       10.99671 31.94986      -81.6  43.20332       16.55531 27.57187       14.71095 16.87566 3.619813 13.47687 3.763394 3.398794       5.221703 0.04 
1 1 1 -26 7  4  o 36.99168 1.951827  194.4467       20.10096 3.029993      122.6  202.7332       23.98477 174.8922       36.84463 37.65500 2.290664 34.20839 3.926135 3.446617       4.545512 0.01 
1 1 1 -26 7  5  o 48.20727 1.485602  327.6884       19.98514 44.83592      85.7   301.0920       28.92003 351.9990       27.64929 45.92613 2.260814 49.78248 1.991931 -3.856346      3.013149 0.16 
1 1 1 -26 7  6  o 58.76945 1.461232  486.5048       23.99284 36.93277      -153.7 484.7071       35.25164 488.0562       32.74847 58.33477 2.166688 58.61836 2.002556 -0.2835922     2.950384 0.17 
1 1 1 -26 7  7  o 30.17944 1.877747  129.5142       15.75441 21.50075      -77.6  141.3077       21.35274 115.4235       23.33984 31.33677 2.458541 28.08985 3.021429 3.246920       3.895312 0.05 
1 1 1 -26 7  8  o 24.16531 1.845436  83.20107       12.36529 32.10332      20.9   71.49493       18.67217 92.34477       16.50247 21.98445 3.128129 25.31457 2.360492 -3.330116      3.918815 0.07 
1 1 1 -26 7  9  o 21.86870 2.064831  68.63299       12.46654 8.631957      -149.9 78.89053       21.45922 63.40763       15.31618 22.95343 3.453102 20.81719 2.696711 2.136232       4.381342 0.02 
1 1 1 -26 7  10 o 45.94217 1.469783  298.1418       18.84154 19.43510      119.3  298.5977       28.59658 297.7922       25.04680 45.64167 2.249479 45.71725 1.965518 -0.7558441E-01 2.987209 0.08 
1 1 1 -26 7  11 o 39.40498 1.494355  219.6623       16.42207 7.454189      119.6  223.1170       24.84358 216.9813       21.88532 39.39650 2.266642 38.96381 2.017260 0.4326859      3.034304 0.03 
1 1 1 -26 7  12 o 21.06299 2.497419  64.88477       14.41111 11.82994      -99.2  113.9148       34.48057 54.50742       15.86304 26.64616 4.808465 19.05791 3.084536 7.588253       5.712766 0.03 
1 1 1 -26 7  13 o 12.95316 3.399988  25.96832       12.45782 10.62169      154.3  37.88884       31.15546 23.69963       13.59169 15.47033 5.602679 12.38505 3.668077 3.085283       6.696626 0.02 
1 1 1 -26 7  14 o 8.096434 3.233219  5.883363       11.03867 34.52960      12.9   -9.146891      13.57093 35.27253       18.97668 6.689756 3.091921 14.76023 4.324412 -8.070477      5.316062 0.03 
1 1 1 -26 7  15 f 13.62706 2.750879  28.27138       10.11198 9.985620      140.5  5.534854       14.99844 47.21873       13.69173 8.880013 3.683935 17.65435 2.874665 -8.774333      4.672802 0.02 
1 1 1 -26 7  16 o 7.532249 3.003691  5.281688       9.513655 2.247992      64.0   13.16679       14.28906 -0.9969442     12.75066 9.980398 3.761374 7.348146 3.226966 2.632252       4.955930 0.00 
1 1 1 -26 7  17 o 22.34405 2.167031  73.57893       13.35847 14.02917      -162.6 81.86234       17.14134 60.76729       21.31779 23.26630 2.686248 19.05053 4.124911 4.215773       4.922482 0.05 
1 1 1 -26 7  18 o 4.959686 2.369470  -10.98162      9.220836 8.959979      11.8   -13.32412      15.52439 -9.704768      11.46163 6.690181 3.160765 5.854614 2.750464 0.8355665      4.189927 0.01 
1 1 1 -26 7  19 o 14.63712 2.535678  33.06819       9.994092 10.84245      162.7  42.59744       15.03905 25.53164       13.37449 16.06441 3.453547 12.30934 3.636857 3.755075       5.015348 0.03 
1 1 1 -26 7  20 o 6.182348 2.704691  -0.6016656E-01 8.881454 3.117156      -130.6 6.308794       13.38764 -5.066562      11.86950 8.289349 3.462989 6.386072 2.929711 1.903277       4.536022 0.00 
1 1 1 -26 7  21 o 21.77166 1.489997  69.03898       9.008696 3.346776      -92.6  43.87511       16.75266 79.27588       10.68512 15.56513 3.869003 23.22586 1.657528 -7.660734      4.209107 0.01 
1 1 1 -26 7  22 o 11.25546 2.406837  20.32191       7.339492 9.803119      6.6    -4.264405      21.37034 23.60976       7.814841 8.168049 3.810736 12.16877 2.383904 -4.000724      4.494965 0.02 
1 1 1 -26 7  23 o 12.80772 2.409552  26.59532       8.305850 17.48826      -173.8 20.96877       15.27163 28.95874       9.897737 10.38748 3.894125 13.07582 2.794096 -2.688346      4.792827 0.05 
1 1 1 -26 7  24 o 12.67518 2.615720  27.15095       8.955762 13.10909      -71.6  24.71570       15.56695 28.35572       10.94919 10.80622 3.953297 12.46827 3.144218 -1.662050      5.051205 0.04 
1 1 1 -26 7  25 o 14.22403 2.572284  34.58657       9.846205 2.883054      50.6   17.70329       15.79763 45.31142       12.59096 9.273574 3.807327 15.88919 2.944671 -6.615613      4.813193 0.01 
1 1 1 -26 7  26 o 15.46281 3.280656  46.75661       13.73346 7.257812      117.1  47.03160       17.32483 46.29161       22.52840 14.01280 4.139020 12.23701 4.696394 1.775792       6.260001 0.03 
1 1 1 -26 7  27 o 8.508780 2.921915  14.30810       8.387364 7.472783      -79.6  7.614764       11.00304 23.59186       12.95845 7.100774 3.058806 9.965145 3.612695 -2.864371      4.733694 0.02 
1 1 1 -26 7  28 o 7.215251 3.074829  9.425695       10.90024 4.878763      38.4   8.462599       12.27663 13.01283       23.69289 7.144702 3.150932 7.934361 3.792672 -0.7896581     4.930795 0.01 
1 1 1 -26 8  1  o 28.13641 1.834654  112.6256       14.34361 8.989296      14.5   112.8971       21.25324 112.3985       19.43795 27.85529 2.767468 27.88670 2.522076 -0.3140259E-01 3.744295 0.02 
1 1 1 -26 8  2  o 9.181458 3.224677  11.10096       10.24333 16.39336      -151.4 -3.435921      14.86926 24.23092       14.13141 7.809300 3.454799 12.66382 3.737512 -4.854516      5.089659 0.01 
1 1 1 -26 8  3  o 32.90009 2.073550  154.4896       18.96302 27.68693      -23.8  166.2342       22.76574 127.8748       34.27083 34.00740 2.411706 28.87388 4.386003 5.133524       5.005332 0.07 
1 1 1 -26 8  4  o 36.83490 1.973493  193.1232       20.23567 30.55931      27.4   127.1110       49.39816 206.4344       22.18227 27.38518 6.545516 38.04228 2.095119 -10.65710      6.872649 0.09 
1 1 1 -26 8  5  o 40.66439 1.540881  233.6121       17.47462 5.024659      -103.9 229.7784       25.80282 236.8602       23.75026 40.04847 2.315938 40.75535 2.092809 -0.7068825     3.121445 0.02 
1 1 1 -26 8  6  o 18.26439 2.256457  48.27327       11.26984 27.52517      -157.9 54.08493       17.40495 44.07748       14.78868 18.96588 3.410000 17.14907 3.204380 1.816803       4.679332 0.04 
1 1 1 -26 8  7  o 30.97649 1.738488  136.2148       14.98540 18.52339      1.2    134.5780       24.64184 137.1754       18.87714 30.34545 2.943413 30.93964 2.198100 -0.5941887     3.673599 0.05 
1 1 1 -26 8  8  o 23.03628 2.127273  76.25175       13.53678 13.57130      108.2  84.04689       19.01072 68.23429       19.27992 23.92104 2.903916 21.35099 3.341537 2.570053       4.427030 0.03 
1 1 1 -26 8  9  o 32.00474 1.600863  145.1888       14.26916 9.376086      3.0    140.2456       22.19794 148.6698       18.62761 31.09885 2.577947 32.22862 2.079839 -1.129768      3.312332 0.03 
1 1 1 -26 8  10 o 30.59493 1.653232  132.9465       14.07920 20.15991      139.1  141.2745       22.31308 127.4373       18.14807 31.18021 2.584554 29.76536 2.197770 1.414852       3.392656 0.06 
1 1 1 -26 8  11 o 28.15432 1.690900  112.8454       13.23938 29.17357      -105.6 123.5995       20.46430 105.1044       17.36239 29.13777 2.539129 26.94160 2.329479 2.196167       3.445816 0.08 
1 1 1 -26 8  12 o 14.07137 2.718922  29.73594       10.30229 13.51346      78.0   28.35339       16.03902 30.70701       13.44191 13.45438 3.984622 14.07491 3.446318 -0.6205282     5.268237 0.02 
1 1 1 -26 8  13 o 11.39747 4.131245  18.21881       16.94444 1.675272      69.7   29.71524       32.93489 14.08037       19.76027 14.41582 5.638143 11.06401 4.355223 3.351810       7.124368 0.00 
1 1 1 -26 8  14 o 7.249993 3.096596  1.130546       11.09941 11.36721      -45.0  -23.27949      29.02094 5.312972       12.01272 9.127391 4.315024 8.195888 3.337116 0.9315033      5.454886 0.01 
1 1 1 -26 8  15 o 16.94939 2.216721  42.36497       10.24594 17.67892      163.4  36.71893       15.33328 46.91978       13.77202 15.12680 3.666696 17.53849 2.912699 -2.411695      4.682785 0.04 
1 1 1 -26 8  16 o 18.98960 2.068394  52.92949       10.79672 12.09961      -123.3 44.33046       16.31126 59.63493       14.40377 16.57083 3.624295 19.87201 2.661153 -3.301178      4.496359 0.03 
1 1 1 -26 8  17 o 22.76783 1.964499  75.86021       12.37427 8.300043      -59.3  82.07977       20.58255 72.33973       15.48532 22.78114 3.332355 21.87654 2.583328 0.9045944      4.216417 0.03 
1 1 1 -26 8  18 o 20.90015 2.261725  65.33557       12.99669 8.323279      75.4   67.28810       16.91828 62.52423       20.30083 20.71255 3.011736 19.26658 3.905239 1.445963       4.931678 0.03 
1 1 1 -26 8  19 o 19.32982 2.055340  55.69861       10.93000 10.79964      42.2   81.03820       16.95614 37.68453       14.29662 22.86053 2.707273 15.00018 3.478981 7.860354       4.408247 0.04 
1 1 1 -26 8  20 o 13.93402 1.920670  29.12099       7.278532 18.36479      -86.6  11.73116       15.60537 33.95572       8.228350 9.413246 3.814300 15.01491 2.012057 -5.601662      4.312453 0.05 
1 1 1 -26 8  21 o 9.827334 2.393110  15.42414       6.508515 2.577114      -159.4 11.90115       14.80360 16.26830       7.246454 9.176800 3.716282 10.01525 2.575398 -0.8384504     4.521441 0.01 
1 1 1 -26 8  22 o 16.43078 1.947538  41.18406       8.766703 2.881089      -7.5   36.87033       15.95848 43.04851       10.49156 13.77910 3.944689 16.50955 2.340036 -2.730449      4.586539 0.01 
1 1 1 -26 8  23 o 17.30081 2.017421  46.44163       9.568772 2.798055      -155.8 22.92512       17.05471 57.24536       11.55966 10.57886 4.079409 19.03865 2.214472 -8.459788      4.641709 0.01 
1 1 1 -26 8  24 o 21.34829 1.851857  70.19790       10.93625 14.15100      113.2  55.61919       17.42214 79.67781       14.04896 16.64402 3.826648 22.21693 2.296398 -5.572906      4.462811 0.08 
1 1 1 -26 8  25 o 8.066812 2.997730  11.68259       9.010654 6.441021      -136.5 7.586127       15.30481 13.85579       11.14742 7.809820 3.477192 8.548895 3.297698 -0.7390747     4.792252 0.01 
1 1 1 -26 8  26 o 18.44944 1.871715  54.01990       9.514549 3.486594      -130.8 36.34446       12.45148 78.82279       14.74982 13.40640 3.337368 21.33051 2.523832 -7.924112      4.184226 0.02 
1 1 1 -26 8  27 o 7.633064 3.154845  11.17121       10.94318 0.8763978     -12.1  10.67270       12.36916 12.96700       23.47654 7.591554 3.256278 8.133539 3.855755 -0.5419855     5.046801 0.00 
1 1 1 -26 8  28 o 9.412431 3.399270  21.20755       11.45857 3.405838      139.7  23.66408       12.93039 12.22221       24.72963 9.615680 3.587587 7.835703 3.778799 1.779976       5.210576 0.01 
1 1 1 -26 9  1  o 47.32172 1.560044  316.5999       20.59748 8.482496      163.6  320.5103       30.37432 313.2709       28.02569 47.28183 2.306288 46.82309 2.148048 0.4587402      3.151678 0.03 
1 1 1 -26 9  2  o 43.44580 1.952852  268.7631       23.64375 34.39499      20.1   279.6993       28.61072 245.2081       41.98919 44.14855 2.327764 40.47793 3.755691 3.670620       4.418563 0.12 
1 1 1 -26 9  3  o 30.21493 1.727829  129.6757       14.52509 37.02287      -157.5 143.9732       21.89059 118.4295       19.41470 31.56440 2.502744 28.63044 2.450670 2.933964       3.502786 0.09 
1 1 1 -26 9  4  o 19.65364 2.165902  55.72665       11.69606 15.08129      43.4   64.30036       17.87073 49.30228       15.46939 20.77811 3.179353 18.14905 3.165832 2.629061       4.486733 0.02 
1 1 1 -26 9  5  o 35.42376 1.975637  178.9442       19.47551 18.88800      3.5    104.0988       45.88618 195.3894       21.50896 24.51975 6.567008 36.97589 2.090560 -12.45614      6.891737 0.06 
1 1 1 -26 9  6  o 52.41761 1.563429  388.5342       22.87075 24.62309      88.7   390.3468       37.88884 387.4952       28.68647 51.97739 2.617496 52.16135 1.971969 -0.1839600     3.277186 0.12 
1 1 1 -26 9  7  o 33.01523 1.610328  154.5159       14.80906 28.25391      174.5  141.8978       22.59202 164.0224       19.60957 31.26573 2.610071 33.85472 2.083274 -2.588997      3.339536 0.09 
1 1 1 -26 9  8  o 19.06688 2.104721  52.49009       11.02568 10.34609      -81.3  41.58392       17.54249 59.61149       14.17549 16.34620 3.896481 20.18094 2.572517 -3.834738      4.669091 0.02 
1 1 1 -26 9  9  o 10.06437 3.407398  14.29869       11.39925 15.92103      -68.9  12.87210       15.97642 15.77811       16.26953 10.42696 3.966380 10.99146 4.038170 -0.5644932     5.660299 0.02 
1 1 1 -26 9  10 o 12.69519 2.896571  24.42861       10.04619 2.729308      29.5   29.74054       16.55068 21.32968       12.64140 13.78922 4.038164 11.83319 3.545561 1.956033       5.373804 0.00 
1 1 1 -26 9  11 o 18.02804 2.219260  47.38219       10.94245 7.152849      48.4   45.83092       16.62142 48.56879       14.53711 17.19473 3.576554 17.96084 3.002877 -0.7661133     4.670012 0.01 
1 1 1 -26 9  12 o 34.21204 1.928225  167.9843       18.35634 13.69612      121.0  163.8909       23.28732 174.7012       29.83079 33.48628 2.507300 34.14351 3.163084 -0.6572266     4.036292 0.06 
1 1 1 -26 9  13 o 12.16391 2.937915  22.75944       9.871120 24.34545      3.4    30.39852       15.88394 17.95290       12.59953 13.77888 3.932518 10.91479 3.579599 2.864096       5.317728 0.04 
1 1 1 -26 9  14 o 21.97763 2.234503  70.80114       13.53002 24.39458      -96.3  85.17352       33.46547 67.99284       14.79293 21.81678 5.494281 21.39784 2.522862 0.4189377      6.045821 0.07 
1 1 1 -26 9  15 f 21.12071 2.357914  66.11955       13.67678 14.79330      173.7  59.01035       34.24282 67.46890       14.91837 17.54662 5.905704 21.22738 2.567554 -3.680756      6.439695 0.04 
1 1 1 -26 9  16 o 23.10854 1.951502  77.95238       12.48181 15.60479      -14.1  76.80894       21.05930 78.57158       15.49718 21.90687 3.563078 22.91854 2.458606 -1.011673      4.329004 0.06 
1 1 1 -26 9  17 f 11.27939 3.021868  20.28692       9.714328 15.43852      134.6  4.959100       14.04616 34.34023       13.44952 8.388632 3.528568 14.53114 3.377221 -6.142512      4.884303 0.03 
1 1 1 -26 9  18 o 20.35138 1.990353  61.26478       11.17258 6.385456      -38.3  53.09137       16.12076 68.81931       15.49843 18.08893 3.311795 21.12190 2.687038 -3.032969      4.264758 0.02 
1 1 1 -26 9  19 o 25.76624 2.041359  98.87381       14.57539 9.362213      -30.3  96.74486       19.28249 101.7117       22.26265 24.79925 2.833817 24.99591 3.265877 -0.1966610     4.323942 0.04 
1 1 1 -26 9  20 f 20.67032 1.536465  62.37682       8.809750 6.266260      139.3  72.67777       17.64888 58.95838       10.16699 21.04641 3.093678 19.90284 1.849544 1.143568       3.604394 0.03 
1 1 1 -26 9  21 f 13.27989 2.256989  27.61566       8.074656 18.35008      137.4  4.899180       15.62022 35.89972       9.432744 8.210678 3.589597 15.14485 2.301613 -6.934173      4.264109 0.05 
1 1 1 -26 9  22 o 6.133811 2.482590  3.909296       6.602132 17.20317      -64.5  19.47548       15.10162 0.2311993      7.340809 10.17654 3.859731 5.583095 2.450272 4.593441       4.571800 0.02 
1 1 1 -26 9  23 o 19.59906 3.422189  70.40406       18.05768 20.92956      67.6   70.40406       18.05768 0.000000       0.000000 19.59906 3.422189 ?        ?        ?              ?        0.10 
1 1 1 -26 9  24 o 12.20455 3.016529  27.25655       10.22624 12.10149      -156.7 3.983676       21.29004 34.23635       11.65931 8.174986 3.810510 13.61297 3.130898 -5.437981      4.931786 0.04 
1 1 1 -26 9  25 o 12.76047 3.152786  31.30635       11.17396 5.226974      -130.5 -7.361970      23.32262 42.82669       12.73011 7.390849 3.589339 15.06580 3.126827 -7.674956      4.760294 0.02 
1 1 1 -26 9  26 o 11.01970 3.268026  25.21577       10.78289 8.098854      41.3   19.33990       12.63129 41.00169       20.70362 9.275846 3.527187 11.53349 4.481813 -2.257646      5.703306 0.02 
1 1 1 -26 9  27 o 9.563318 3.336567  20.74439       10.95517 3.793237      110.9  19.56893       12.67521 24.21525       21.78059 9.021907 3.506513 8.917858 4.043714 0.1040487      5.352313 0.01 
1 1 1 -26 10 1  o 10.83217 3.380355  17.35439       11.34127 21.19860      -43.5  24.88263       15.08292 7.560582       17.20342 12.78054 3.882397 9.818294 3.995095 2.962243       5.570798 0.02 
1 1 1 -26 10 2  o 32.43245 1.731220  149.4915       15.63027 16.59460      171.7  168.7698       23.85711 134.9933       20.68896 34.15001 2.518150 30.55526 2.443851 3.594753       3.509058 0.04 
1 1 1 -26 10 3  o 44.06154 1.538775  274.6979       18.91378 21.51831      159.1  296.5917       29.00987 258.5106       24.94437 45.43848 2.292538 42.50581 2.107023 2.932674       3.113724 0.08 
1 1 1 -26 10 4  o 39.62854 1.578039  222.4483       17.43682 27.59294      -79.4  234.8404       26.72618 213.2642       23.00816 40.36927 2.380163 38.57644 2.143184 1.792839       3.202876 0.09 
1 1 1 -26 10 5  o 34.44711 1.694590  168.5631       16.25897 6.623116      83.4   179.6092       26.86065 162.1754       20.42607 35.08870 2.762181 33.60105 2.187706 1.487652       3.523592 0.02 
1 1 1 -26 10 6  o 21.45078 2.031954  66.19275       12.03259 13.44183      76.4   76.20815       19.90529 60.42566       15.10472 22.55731 3.252256 20.24809 2.740315 2.309221       4.252822 0.03 
1 1 1 -26 10 7  o 43.59052 1.479739  268.8246       17.99526 16.15863      -81.4  285.9320       28.14995 257.0022       23.40125 44.58414 2.267330 42.40915 1.980476 2.174984       3.010493 0.07 
1 1 1 -26 10 8  o 53.17700 1.439633  399.8351       21.36912 12.90039      27.8   419.7602       32.96603 385.3956       28.06349 54.06568 2.186912 51.95497 1.936710 2.110710       2.921204 0.07 
1 1 1 -26 10 9  o 30.29712 1.612956  130.5197       13.60400 16.34530      -119.6 131.6829       21.43366 129.7350       17.60452 30.02880 2.579721 30.01876 2.112529 0.1004410E-01  3.334327 0.05 
1 1 1 -26 10 10 o 25.74449 2.130503  95.77792       15.18710 17.58302      38.6   96.88177       19.36777 94.01551       24.47241 25.61638 2.749104 24.74429 3.649314 0.8720837      4.568924 0.05 
1 1 1 -26 10 11 o 17.62375 2.592673  46.14954       12.38489 16.71055      -169.0 43.86858       17.51489 48.43050       17.51486 16.63337 3.845760 17.57342 3.685205 -0.9400520     5.326406 0.04 
1 1 1 -26 10 12 f 19.58971 2.021826  55.72580       10.90700 18.32683      -0.7   53.87415       17.35485 56.93460       14.02228 18.61238 3.464869 19.55401 2.633576 -0.9416256     4.352130 0.04 
1 1 1 -26 10 13 o 6.493794 2.786932  0.4413765      9.069677 15.98969      -144.8 10.37117       14.54878 -5.870560      11.59946 9.556291 3.744443 6.406741 2.922904 3.149550       4.750181 0.01 
1 1 1 -26 10 14 o 20.94651 1.951108  63.84093       11.28705 14.30354      135.9  57.38101       17.56336 68.38591       14.73193 19.09702 3.417255 21.41595 2.509685 -2.318937      4.239829 0.04 
1 1 1 -26 10 15 o 15.31524 2.549654  35.59211       10.52639 6.560844      11.1   28.03729       16.65438 40.61790       13.58370 12.98987 4.102391 16.08255 3.135792 -3.092682      5.163604 0.02 
1 1 1 -26 10 16 o 23.71617 2.205762  83.30305       14.44797 3.870628      99.8   66.59194       33.45407 87.13458       16.01888 18.16608 5.823238 24.13093 2.408127 -5.964849      6.301522 0.01 
1 1 1 -26 10 17 o 28.66242 1.637918  118.8589       13.06183 16.02715      147.6  115.6614       19.19834 121.6147       17.82272 27.64259 2.513295 28.56441 2.251443 -0.9218178     3.374262 0.08 
1 1 1 -26 10 18 o 7.538741 2.991092  6.278853       9.387824 10.95597      -66.2  -2.202492      13.94765 13.30359       12.69357 7.292526 3.277703 9.492339 3.551959 -2.199813      4.833192 0.01 
1 1 1 -26 10 19 o 23.29913 1.438015  78.59984       9.315208 16.97206      -30.8  61.22962       17.46924 85.50121       11.01131 19.10327 3.397593 24.17820 1.639764 -5.074924      3.772594 0.07 
1 1 1 -26 10 20 o 24.64363 2.822467  97.90051       19.08299 14.74785      155.1  97.90051       19.08299 0.000000       0.000000 24.64363 2.822467 ?        ?        ?              ?        0.08 
1 1 1 -26 10 21 o 3.464331 1.683127  -8.024971      5.142381 3.078403      135.0  -7.316873      14.38270 -8.128758      5.506362 6.588320 3.090692 3.628085 1.757748 2.960235       3.555567 0.00 
1 1 1 -26 10 22 f 16.67723 1.991327  42.99799       9.095364 10.85934      17.4   53.28274       17.11142 38.94794       10.73789 16.71206 3.756409 15.37761 2.591331 1.334445       4.563508 0.04 
1 1 1 -26 10 23 o 24.73297 1.872277  94.08265       12.84161 7.651196      -127.8 58.95306       25.23606 106.3574       14.91736 14.74589 5.068175 26.04736 2.066760 -11.30147      5.473381 0.05 
1 1 1 -26 10 24 o 21.67347 1.888990  73.44829       11.32432 7.591530      -3.7   52.97106       18.20430 86.37434       14.46343 15.35424 4.146873 22.96737 2.284222 -7.613128      4.734366 0.04 
1 1 1 -26 10 25 o 8.309917 3.566220  12.90046       14.84993 9.565020      112.9  4.472564       23.04695 18.88331       19.41816 7.984937 3.795411 9.081770 3.985475 -1.096833      5.503558 0.02 
1 1 1 -26 10 26 o 7.509058 3.069848  10.27537       10.21565 8.696830      95.5   17.42507       11.99410 -8.614747      19.49579 8.844913 3.418305 6.622850 3.230963 2.222064       4.703609 0.02 
1 1 1 -26 10 27 o 8.956192 3.308274  18.37245       10.94440 7.592830      -63.2  16.35835       12.76910 23.94789       21.24511 8.369249 3.428050 8.823333 3.998001 -0.4540834     5.266454 0.02 
1 1 1 -26 11 1  o 14.92911 2.708704  33.23497       10.88217 20.68438      82.7   37.70274       15.59902 28.99920       15.18860 15.60179 3.644725 13.66343 3.827103 1.938361       5.284954 0.02 
1 1 1 -26 11 2  o 6.291690 2.829515  -4.270345      10.41107 14.83410      -96.8  -6.183413      13.95946 -1.872481      15.62844 7.177970 3.247770 8.148324 3.575668 -0.9703541     4.830467 0.01 
1 1 1 -26 11 3  o 26.13631 1.908705  97.76003       13.84170 6.114969      16.9   114.2395       22.95631 88.34636       17.35044 27.79990 3.003232 24.60367 2.561522 3.196230       3.947252 0.01 
1 1 1 -26 11 4  o 42.00489 1.518456  249.8787       17.79090 20.79465      -117.1 245.5027       27.23777 253.1348       23.49529 41.23285 2.374422 42.06678 2.004852 -0.8339348     3.107621 0.08 
1 1 1 -26 11 5  f 31.73333 1.648421  143.1714       14.56476 11.85073      -39.1  142.7874       22.72427 143.4391       18.97451 31.27834 2.624553 31.56548 2.164633 -0.2871380     3.402045 0.04 
1 1 1 -26 11 6  o 28.30909 1.738841  114.2951       13.68661 25.66321      -2.6   129.9600       22.09090 104.5360       17.43628 29.78755 2.683137 26.84190 2.348675 2.945654       3.565880 0.07 
1 1 1 -26 11 7  o 28.25514 1.709466  113.8573       13.43174 13.57046      74.0   112.3092       21.61823 114.8307       17.14193 27.57155 2.847302 28.19176 2.193592 -0.6202106     3.594298 0.04 
1 1 1 -26 11 8  o 15.50473 2.996283  36.46837       12.50977 11.07944      -138.2 79.73081       41.25352 32.08730       13.12791 20.89881 6.434748 14.40896 3.328088 6.489848       7.244457 0.02 
1 1 1 -26 11 9  o 7.676023 3.186006  3.286459       11.22569 26.00062      -176.3 2.732203       14.23080 4.199474       18.26472 8.351662 3.534344 9.439971 3.999896 -1.088309      5.337674 0.02 
1 1 1 -26 11 10 o 9.219051 3.087470  12.20333       9.359951 24.01320      43.0   11.44554       14.92504 12.69455       12.01667 9.878391 3.814377 9.679724 3.482983 0.1986675      5.165331 0.02 
1 1 1 -26 11 11 o 22.74159 1.833158  74.50312       11.54885 20.11870      -142.4 92.32423       19.43536 64.77594       14.35882 24.83035 2.853352 20.92010 2.506493 3.910246       3.797911 0.05 
1 1 1 -26 11 12 o 35.92999 1.770473  185.3134       17.71812 15.04967      45.6   193.2269       23.92064 175.6942       26.37287 36.31010 2.370918 34.32336 2.773762 1.986740       3.648973 0.07 
1 1 1 -26 11 13 o 18.23066 2.159526  48.91502       10.78611 8.813485      -28.5  37.33503       18.19466 55.18974       13.39328 14.95735 4.188453 19.19041 2.561942 -4.233059      4.909856 0.02 
1 1 1 -26 11 14 o 11.61290 2.987366  21.19124       9.747669 25.83157      -156.3 30.87712       15.88302 15.33875       12.34622 13.64391 3.944496 10.14465 3.541893 3.499265       5.301326 0.04 
1 1 1 -26 11 15 o 8.225838 3.015209  9.050070       9.062482 14.43947      61.1   1.246309       14.39066 14.17890       11.66643 7.974956 3.466587 9.767875 3.440515 -1.792919      4.884093 0.02 
1 1 1 -26 11 16 o 15.62238 2.499747  37.30299       10.54305 3.332827      -143.1 34.53078       17.01455 39.03087       13.43270 14.11751 4.082936 15.59196 3.191145 -1.474446      5.182063 0.01 
1 1 1 -26 11 17 o 6.627718 2.936503  -1.093848      10.78214 17.26539      46.9   -28.64580      28.71282 3.429125       11.63353 8.290591 4.015991 7.536158 3.192694 0.7544332      5.130447 0.02 
1 1 1 -26 11 18 o 15.73209 4.042927  44.56776       17.86551 5.563742      -91.9  28.26386       29.61848 53.89230       22.39910 12.42791 5.168149 16.72899 4.633474 -4.301079      6.941098 0.02 
1 1 1 -26 11 19 o 13.20155 2.196575  26.90021       7.817237 11.57368      -165.0 12.04047       16.00258 31.55760       8.958920 9.387369 3.840485 14.23876 2.332728 -4.851388      4.493433 0.03 
1 1 1 -26 11 20 o 6.881296 2.549220  6.583134       6.506718 6.161651      -6.3   20.58149       14.95552 3.314766       7.226507 10.61351 3.876128 6.221329 2.566791 4.392180       4.648955 0.01 
1 1 1 -26 11 21 o 16.87537 1.943777  43.62500       8.997314 21.78010      13.7   51.62075       17.03066 40.52937       10.59683 16.53808 3.769922 15.84877 2.473933 0.6893167      4.509175 0.08 
1 1 1 -26 11 22 o 7.281329 2.832910  7.646575       8.279748 6.878728      154.7  -0.9653634     19.90502 9.448421       9.104812 7.891525 3.680413 7.792861 2.986931 0.9866381E-01  4.739957 0.01 
1 1 1 -26 11 23 o 14.14282 2.546083  33.78469       9.690572 8.998296      -79.4  18.98450       16.80276 41.16078       11.86206 9.576761 3.928615 15.27967 2.884367 -5.702913      4.873765 0.03 
1 1 1 -26 11 24 o 14.15188 3.870266  43.74079       15.74030 8.231152      116.0  54.04507       25.46937 37.37322       20.02148 12.94274 4.986730 11.69914 4.442577 1.243602       6.678621 0.03 
1 1 1 -26 11 25 o 11.67697 4.004033  34.05436       15.74862 8.047719      98.3   22.01907       24.74965 42.24301       20.41490 9.142830 4.207633 11.90053 4.493516 -2.757700      6.155962 0.03 
1 1 1 -26 11 26 o 4.657842 2.268686  -10.39985      9.504310 14.01502      -50.4  -16.65360      10.88182 9.716656       19.51674 4.579438 2.268528 7.764713 3.628863 -3.185275      4.279587 0.01 
1 1 1 -26 11 27 o 5.213137 2.487745  -5.175586      10.10400 4.805667      -164.0 -8.591718      11.56866 5.811278       20.74687 5.239075 2.540503 7.341014 3.519739 -2.101940      4.340820 0.01 
1 1 1 -26 12 1  o 6.615789 2.854192  -0.2019909     9.608299 28.13564      -145.4 -15.33930      13.87169 13.75812       13.32139 6.225894 2.955040 10.14867 3.665177 -3.922771      4.708055 0.01 
1 1 1 -26 12 2  o 11.21109 3.113178  19.13435       10.09740 14.05359      8.5    26.46872       15.51798 13.74873       13.29754 13.05138 3.932329 10.14940 3.662366 2.901978       5.373652 0.01 
1 1 1 -26 12 3  o 8.247170 3.067390  8.130378       9.438130 11.61904      146.5  -4.015270      14.78389 16.48588       12.26210 7.637578 3.407900 10.63116 3.533265 -2.993577      4.908945 0.01 
1 1 1 -26 12 4  o 32.32596 1.618030  148.6023       14.56686 9.613181      -124.8 172.8670       22.99939 132.3486       18.82367 34.51628 2.399909 30.25505 2.242823 4.261230       3.284786 0.03 
1 1 1 -26 12 5  o 38.61110 1.541347  211.5788       16.59395 8.645963      85.9   210.7572       25.99668 212.1437       21.55678 38.08119 2.456516 38.45098 2.013640 -0.3697968     3.176353 0.03 
1 1 1 -26 12 6  o 28.27718 1.752130  114.2600       13.77446 4.647837      131.5  136.8375       22.59414 100.9050       17.37724 30.51771 2.677007 26.31220 2.389855 4.205511       3.588562 0.01 
1 1 1 -26 12 7  o 8.667270 3.118301  9.825042       9.631679 8.783990      -179.8 4.869030       16.37649 12.44598       11.90921 9.140876 3.825221 9.633383 3.467240 -0.4925070     5.162758 0.01 
1 1 1 -26 12 8  o 6.432054 2.917647  -5.285270      11.35194 15.08405      -77.4  10.46792       14.97561 -26.56421      17.40505 9.723374 3.802186 6.391217 3.103142 3.332157       4.907761 0.01 
1 1 1 -26 12 9  o 7.848286 3.177275  4.970395       10.81691 6.589962      38.6   -85.99469      41.65274 11.54876       11.20121 8.658299 4.313911 9.293371 3.360258 -0.6350718     5.468196 0.01 
1 1 1 -26 12 10 o 27.51111 1.676595  108.3806       12.82567 13.02217      -68.9  127.1009       20.34058 96.02526       16.52469 29.37562 2.502159 25.59489 2.336578 3.780725       3.423506 0.04 
1 1 1 -26 12 11 o 19.23198 1.994856  53.86438       10.56330 18.92274      118.7  54.94112       16.97553 53.18400       13.49416 18.76826 3.360764 18.83197 2.636887 -0.6371117E-01 4.271757 0.05 
1 1 1 -26 12 12 o 16.52654 2.298219  40.57618       10.32495 12.42515      -77.9  28.55031       16.94024 47.68398       13.02354 13.19089 4.133565 17.74430 2.713043 -4.553404      4.944387 0.03 
1 1 1 -26 12 13 o 12.29342 3.230627  24.04419       11.23900 11.77657      91.0   23.35838       15.39702 24.82636       16.44322 12.03546 3.957617 12.35348 4.091075 -0.3180189     5.692068 0.02 
1 1 1 -26 12 14 f 7.630468 2.934452  6.760695       8.807792 6.328626      -56.4  0.1508980      14.86771 10.33471       10.93272 7.945339 3.487046 8.822551 3.297401 -0.8772120     4.799202 0.01 
1 1 1 -26 12 15 o 12.63754 2.936664  25.37560       10.17073 9.638513      104.2  15.66438       16.26634 31.60932       13.03246 10.42816 3.993562 13.89554 3.387967 -3.467383      5.237066 0.02 
1 1 1 -26 12 16 o 11.54107 3.025833  21.55155       9.874260 8.546029      39.9   16.88986       15.83419 24.51799       12.63112 10.50145 3.959132 12.09645 3.523625 -1.594999      5.300063 0.02 
1 1 1 -26 12 17 o 12.08899 3.558818  25.07276       12.82600 9.728333      -88.6  36.92013       16.98824 9.367176       19.55980 14.30335 4.061892 9.635962 4.113057 4.667384       5.780675 0.02 
1 1 1 -26 12 18 o 10.88026 2.632859  19.07725       7.916063 1.856840      103.4  35.69267       30.03399 17.83682       8.206233 12.97753 5.279400 10.45790 2.766380 2.519628       5.960279 0.00 
1 1 1 -26 12 19 o 4.440791 2.055536  -3.937823      6.030956 14.78749      -137.0 35.63538       27.82996 -5.887839      6.177761 12.63837 5.103578 4.227262 1.996174 8.411107       5.480074 0.01 
1 1 1 -26 12 20 o 11.33519 2.567355  21.12851       7.941307 14.58134      16.1   -2.914039      15.59763 29.54164       9.226714 7.235662 3.333677 13.47932 2.543235 -6.243659      4.193024 0.04 
1 1 1 -26 12 21 o 5.916840 2.556635  1.563172       7.733010 6.274832      95.3   -3.513885      19.07336 2.561894       8.459478 7.643601 3.577187 6.293429 2.696063 1.350173       4.479400 0.01 
1 1 1 -26 12 22 o 16.26932 2.237820  42.56145       9.902782 8.484193      -103.2 20.25028       16.45764 55.22400       12.39844 9.912142 3.951321 18.28314 2.491997 -8.370998      4.671508 0.04 
1 1 1 -26 12 23 o 10.94565 3.906456  27.09626       15.08318 10.50925      119.1  25.18921       25.28868 28.14927       18.79154 9.964933 4.451017 10.65375 4.230280 -0.6888199     6.140588 0.03 
1 1 1 -26 12 24 o 6.253119 2.973450  -5.544367      14.17426 5.278658      -34.1  -5.173431      23.01068 -5.771174      17.99318 7.424502 3.596149 6.826448 3.274295 0.5980539      4.863466 0.01 
1 1 1 -26 12 25 o 7.031021 3.455141  -9.076899      23.55505 2.879227      -36.1  -9.076899      23.55505 0.000000       0.000000 7.031021 3.455141 ?        ?        ?              ?        0.00 
1 1 1 -26 12 26 o 6.578855 2.894357  5.408408       10.30024 6.617023      -15.4  5.282515       12.21798 5.717702       19.15073 6.774020 3.054183 7.360789 3.487378 -0.5867691     4.635713 0.01 
1 1 1 -26 13 1  o 19.09754 2.893431  54.73171       14.95533 26.23218      -59.6  54.67528       41.81686 54.73999       16.01454 17.61805 6.473787 18.99377 3.126501 -1.375727      7.189223 0.04 
1 1 1 -26 13 2  o 19.24398 2.106809  53.80912       11.14251 11.54212      165.1  50.84647       16.15258 56.49890       15.39078 18.21553 3.295137 19.39238 2.932111 -1.176849      4.410805 0.02 
1 1 1 -26 13 3  o 8.714875 3.040776  10.36142       9.098981 21.81348      120.8  -3.701191      13.59639 21.76791       12.24522 7.317950 3.266530 11.86945 3.472737 -4.551504      4.767612 0.02 
1 1 1 -26 13 4  o 24.86112 1.787327  88.58525       12.33183 15.04749      30.5   78.85635       18.97954 95.69321       16.22282 22.90850 3.040359 25.64209 2.288472 -2.733583      3.805376 0.04 
1 1 1 -26 13 5  o 29.25379 1.931225  123.0534       15.69602 12.94643      -82.2  125.9564       21.67728 119.8540       22.75712 29.21821 2.685479 28.36525 2.912920 0.8529606      3.961931 0.04 
1 1 1 -26 13 6  o 15.21836 3.245375  35.82088       13.37745 3.763171      -179.5 32.63369       16.98952 41.02079       21.70078 14.25263 4.066863 15.74498 4.627516 -1.492351      6.160623 0.01 
1 1 1 -26 13 7  o 28.82523 1.651189  118.7112       13.24218 14.64977      -100.2 114.7394       21.04491 121.3146       17.03798 27.80261 2.745040 28.93361 2.122448 -1.130999      3.469875 0.05 
1 1 1 -26 13 8  o 19.53679 2.025829  55.48903       10.89745 11.99681      44.1   34.00608       17.09959 70.18134       14.14112 14.47815 4.062679 21.85439 2.353009 -7.376240      4.694892 0.03 
1 1 1 -26 13 9  f 24.76766 1.729505  88.11437       11.89269 17.86452      121.4  94.55818       19.55112 84.32970       14.98353 25.10179 2.837449 23.99586 2.261620 1.105930       3.628504 0.05 
1 1 1 -26 13 10 o 23.69282 2.135054  81.99878       13.98161 20.86387      -68.6  56.89056       42.00039 85.12798       14.82728 17.21093 6.456729 24.09813 2.227453 -6.887203      6.830146 0.06 
1 1 1 -26 13 11 o 8.988461 3.021689  11.81942       8.964623 26.44089      82.0   19.56381       14.04230 6.491875       11.64685 11.22721 3.781878 8.249231 3.311943 2.977978       5.027083 0.03 
1 1 1 -26 13 12 o 8.777644 2.998969  11.19838       8.832834 12.98119      -76.5  4.319324       14.35701 15.38790       11.20422 8.438579 3.559481 10.05910 3.378087 -1.620520      4.907278 0.02 
1 1 1 -26 13 13 o 17.03126 2.242365  43.29210       10.41102 10.93110      -112.0 40.40232       16.37440 45.25303       13.48849 15.58192 3.796651 17.05135 2.937348 -1.469425      4.800268 0.03 
1 1 1 -26 13 14 o 22.91137 1.831458  76.62623       11.62601 25.34253      76.9   71.73463       18.31450 79.92783       15.04638 21.29077 3.175869 23.07935 2.366946 -1.788574      3.960881 0.09 
1 1 1 -26 13 15 o 5.646552 2.643286  -8.134572      10.42611 12.77754      -77.4  -16.77541      14.39877 1.389703       15.11692 6.061982 2.913199 8.033235 3.521160 -1.971253      4.570043 0.01 
1 1 1 -26 13 16 o 8.963753 3.384629  11.50468       11.58237 16.46767      -117.4 27.61419       15.61216 -8.215615      17.27342 12.47792 3.975749 7.410624 3.446837 5.067293       5.261869 0.02 
1 1 1 -26 13 17 o 11.13188 3.438181  21.28281       11.76661 6.133206      44.8   28.10683       16.30687 13.87030       16.99547 12.36441 4.073219 9.835321 3.982291 2.529086       5.696468 0.01 
1 1 1 -26 13 18 o 17.27024 1.929392  44.94987       9.150705 7.492990      -42.0  39.82126       18.02041 46.73181       10.62211 14.32747 4.218496 17.40320 2.236215 -3.075732      4.774554 0.03 
1 1 1 -26 13 19 o 30.97590 1.697622  142.4896       14.63566 6.853759      152.8  103.4113       33.96149 151.4023       16.21902 20.45498 5.720337 31.77550 1.834729 -11.32052      6.007370 0.04 
1 1 1 -26 13 20 o 8.986195 3.004345  13.86919       8.863225 6.873999      148.2  23.71872       26.94122 12.67380       9.385674 10.75064 4.706786 8.672520 3.083000 2.078116       5.626608 0.01 
1 1 1 -26 13 21 o 10.25174 2.966329  18.79634       8.978803 11.33851      -96.3  -7.951101      16.01254 31.06347       10.84403 6.685875 3.173806 13.24521 3.000194 -6.559334      4.367403 0.03 
1 1 1 -26 13 22 o 5.768148 2.775751  -10.76010      13.17500 4.600785      -92.2  -25.49476      23.90439 -4.331245      15.78972 6.793352 3.364714 6.805477 3.206819 -0.1212454E-01 4.648116 0.01 
1 1 1 -26 13 23 o 12.81954 3.978507  37.66299       15.73377 2.228787      65.0   39.98954       27.21310 36.49475       19.28354 11.02213 4.779264 11.70158 4.378080 -0.6794462     6.481431 0.01 
1 1 1 -26 13 24 o 9.060142 4.225933  21.35067       26.25573 6.028985      37.3   21.35067       26.25573 0.000000       0.000000 9.060142 4.225933 ?        ?        ?              ?        0.01 
1 1 1 -26 13 25 o 9.642323 3.859824  24.85997       15.77039 3.498334      -79.2  -5.983153      24.94537 45.39404       20.35393 7.190637 3.537935 11.89142 4.487527 -4.700785      5.714445 0.01 
1 1 1 -26 14 1  o 18.09817 2.184583  47.95454       10.82302 28.11083      114.7  40.90919       15.47661 54.69765       15.14102 16.13098 3.532128 19.01417 2.945315 -2.883194      4.599000 0.04 
1 1 1 -26 14 2  o 13.93645 3.345241  30.38365       12.85972 4.301044      -72.2  85.55546       39.82141 23.96005       13.58774 21.37775 6.264654 12.34926 3.670074 9.028487       7.260532 0.01 
1 1 1 -26 14 3  o 28.81346 1.683377  118.7667       13.49249 17.04780      -8.9   132.8705       20.46350 107.9197       17.94592 30.09489 2.455065 27.13861 2.391264 2.956280       3.427169 0.05 
1 1 1 -26 14 4  o 28.93559 1.666227  119.7512       13.41334 26.02509      116.9  137.8679       21.50654 108.2177       17.15975 30.59882 2.538505 27.22787 2.276545 3.370947       3.409790 0.07 
1 1 1 -26 14 5  o 10.34322 3.443894  15.91940       11.64846 17.44503      -25.0  18.98553       15.15217 11.48888       18.21406 11.29206 3.924963 10.35478 4.147057 0.9372749      5.709940 0.02 
1 1 1 -26 14 6  o 31.17541 1.849216  139.8130       16.03448 14.24041      -107.3 139.9667       21.48024 139.6196       24.09706 30.81907 2.516536 30.55602 2.855724 0.2630520      3.806325 0.05 
1 1 1 -26 14 7  o 8.650764 3.048376  10.30183       9.159325 11.68277      135.0  21.63490       14.78474 3.243171       11.66812 11.78556 3.878264 7.723831 3.230293 4.061725       5.047348 0.01 
1 1 1 -26 14 8  o 20.89385 1.929230  63.37423       11.13483 4.651848      -91.0  53.96313       18.12407 69.08006       14.11222 18.40715 3.653132 21.61854 2.375553 -3.211391      4.357594 0.01 
1 1 1 -26 14 9  o 16.72924 2.318409  41.61304       10.54531 18.58322      164.5  31.14754       18.03152 47.05309       13.00031 13.69322 4.260646 17.61344 2.730085 -3.920218      5.060283 0.04 
1 1 1 -26 14 10 o 4.637443 2.210725  -9.527066      7.936108 3.852555      13.3   -10.25486      13.35979 -9.130210      9.865342 6.428364 3.003685 5.416277 2.546798 1.012087       3.938058 0.00 
1 1 1 -26 14 11 o 16.19097 2.278111  39.15939       10.02066 20.85964      30.0   26.52694       15.80891 47.64369       12.95586 12.65714 3.996852 17.66499 2.711571 -5.007841      4.829849 0.05 
1 1 1 -26 14 12 o 5.522234 2.594138  -8.947502      10.19279 24.06872      -147.1 -1.315988      40.82473 -9.454846      10.52615 11.62277 5.368646 5.582114 2.626626 6.040658       5.976748 0.01 
1 1 1 -26 14 13 o 4.102211 2.014323  -15.01829      7.956649 5.721051      4.6    -24.57469      12.49443 -8.499074      10.31969 5.002439 2.469399 5.592137 2.621651 -0.5896983     3.601525 0.00 
1 1 1 -26 14 14 o 7.213995 2.952267  4.510190       9.460204 4.595665      166.3  2.653145       14.41975 5.913481       12.53489 8.038759 3.482337 8.140086 3.371575 -0.1013269     4.847080 0.00 
1 1 1 -26 14 15 o 9.010203 3.324325  11.99778       11.04528 11.34528      -97.4  25.94072       14.99409 -4.545134      16.33236 12.15444 3.898757 7.549535 3.453405 4.604909       5.208292 0.02 
1 1 1 -26 14 16 o 7.367766 3.093235  4.255013       10.76188 7.862437      -14.5  9.482961       15.21358 -0.9812142     15.22562 8.982203 3.716834 7.613849 3.423146 1.368354       5.052997 0.01 
1 1 1 -26 14 17 o 9.809051 3.360857  16.24509       11.09494 9.671306      97.4   11.66041       15.82049 20.68227       15.56390 9.252654 3.805624 10.76328 3.950414 -1.510629      5.485303 0.02 
1 1 1 -26 14 18 o 7.675301 2.719329  9.031404       7.296581 1.505831      150.1  6.258152       18.48370 9.543346       7.941552 8.719876 3.855027 7.878462 2.831895 0.8414140      4.783394 0.00 
1 1 1 -26 14 19 o 18.34228 1.954854  51.47861       9.863749 10.38993      -172.1 44.66380       18.21637 54.30555       11.73256 14.77150 4.209909 18.53157 2.316511 -3.760077      4.805160 0.04 
1 1 1 -26 14 20 o 19.54891 1.999309  59.23680       10.76614 1.661127      -146.7 18.19540       18.68852 79.62284       13.17135 9.800678 4.092743 22.55656 2.114658 -12.75589      4.606770 0.01 
1 1 1 -26 14 21 o 10.65715 3.866019  24.36643       14.84257 10.28396      -28.3  11.51179       26.69867 30.11628       17.85616 9.162920 4.269722 11.34144 4.218939 -2.178524      6.002498 0.03 
1 1 1 -26 14 22 o 6.217601 2.956857  -6.756746      14.02353 4.067986      -158.2 4.501210       24.99567 -11.92811      16.94094 8.348754 3.963811 6.370606 3.085665 1.978148       5.023259 0.01 
1 1 1 -26 14 23 o 7.651245 3.726125  -4.359891      25.61189 5.644297      -5.3   -4.359891      25.61189 0.000000       0.000000 7.651245 3.726125 ?        ?        ?              ?        0.01 
1 1 1 -26 14 24 o 9.593508 3.836695  23.66162       15.56708 3.964630      166.9  57.13882       28.06141 8.778983       18.71005 11.65872 4.949699 7.774503 3.606221 3.884217       6.124079 0.01 
1 1 1 -26 14 25 o 8.802325 3.667157  19.62685       14.95198 1.341216      39.7   10.46336       25.15125 24.63539       18.59448 7.921497 3.817843 9.170342 3.963475 -1.248845      5.503186 0.00 
1 1 1 -26 15 1  o 5.894866 2.637412  -2.915587      8.918193 16.01287      -90.3  6.015695       12.83074 -11.26336      12.40452 8.469337 3.448713 6.080494 2.858082 2.388842       4.479091 0.01 
1 1 1 -26 15 2  o 5.059724 2.364404  -7.232832      8.281378 18.19565      51.0   -6.604805      11.67503 -7.868797      11.74858 6.338159 2.906944 6.218415 2.875051 0.1197438      4.088551 0.01 
1 1 1 -26 15 3  o 13.15136 3.397925  27.40499       12.57372 8.783799      -173.2 21.49965       16.09697 36.64753       20.13804 11.80068 4.048022 14.78667 4.484882 -2.985990      6.041577 0.01 
1 1 1 -26 15 4  o 12.21573 2.865223  23.07070       9.608757 6.663451      -81.4  39.79646       16.08159 13.78411       11.98296 15.72185 3.719607 9.836090 3.484854 5.885764       5.097027 0.01 
1 1 1 -26 15 5  o 5.317732 2.462610  -6.341847      8.671381 13.26830      174.0  -2.601696      14.07690 -8.628920      11.00784 7.498954 3.337031 5.883572 2.741616 1.615382       4.318823 0.01 
1 1 1 -26 15 6  o 19.47691 1.973249  55.30733       10.58974 17.95304      -10.0  68.31980       17.39219 47.64100       13.34960 21.11238 3.035705 17.69855 2.792187 3.413826       4.124537 0.04 
1 1 1 -26 15 7  o 6.961533 2.870533  3.189229       9.031069 28.00904      159.2  0.4594981      15.71701 4.534762       11.03461 8.249182 3.603687 7.744534 3.181061 0.5046477      4.806839 0.02 
1 1 1 -26 15 8  f 25.99265 1.800611  97.73349       12.99537 6.406780      -156.5 78.43221       22.60506 107.2614       15.88225 22.01490 3.813240 27.06165 2.117465 -5.046753      4.361703 0.02 
1 1 1 -26 15 9  o 23.23649 1.799109  78.31133       11.58897 35.54081      8.3    70.83482       18.27331 83.34180       14.98896 21.30347 3.166260 23.71106 2.291116 -2.407583      3.908249 0.11 
1 1 1 -26 15 10 o 5.895686 2.598968  -1.248999      8.343723 9.753416      -124.5 -0.3933716     13.20266 -1.817968      10.76623 7.462300 3.280162 6.595338 2.927590 0.8669624      4.396618 0.01 
1 1 1 -26 15 11 o 12.23051 2.779394  23.51048       9.281035 4.356236      -18.0  20.13194       14.98724 25.61202       11.82021 11.19126 3.902702 12.53585 3.322003 -1.344588      5.125113 0.01 
1 1 1 -26 15 12 o 11.10907 2.877113  19.68701       9.000185 9.626908      179.9  22.76772       14.48264 17.74867       11.48779 11.66339 3.838455 10.49869 3.416442 1.164701       5.138659 0.02 
1 1 1 -26 15 13 o 7.157882 3.274370  -5.127949      14.68461 11.55705      -120.6 -72.98950      35.39076 8.985232       16.13951 7.647744 3.835023 9.214378 3.821975 -1.566635      5.414323 0.01 
1 1 1 -26 15 14 o 7.910073 3.139377  7.334023       10.34469 17.64608      -28.2  -1.137186      13.63485 18.82411       15.87959 7.306153 3.265520 10.70543 3.979308 -3.399282      5.147670 0.02 
1 1 1 -26 15 15 o 7.512907 3.126811  5.003715       10.85446 8.641642      89.6   9.575475       14.79630 -0.3235066     15.97209 8.931662 3.677696 7.830945 3.514595 1.100717       5.087025 0.01 
1 1 1 -26 15 16 o 5.738114 2.651152  -5.058239      9.964712 10.31557      113.6  -8.513805      13.81886 -1.315033      14.38250 6.442378 3.024535 7.310407 3.303216 -0.8680286     4.478733 0.01 
1 1 1 -26 15 17 f 6.048913 2.792588  -4.697443      11.02530 8.800607      -29.1  -0.7799297     17.39197 -7.329505      14.25580 7.848266 3.579988 6.596356 3.088863 1.251910       4.728360 0.01 
1 1 1 -26 15 18 o 12.90600 3.215911  29.48649       11.55350 11.45919      -128.4 20.83830       16.08229 38.71003       16.60865 10.46626 3.979933 13.95625 4.033233 -3.489998      5.666289 0.03 
1 1 1 -26 15 19 o 7.754741 3.233897  7.553097       11.64434 4.744725      129.9  14.37297       17.84697 2.497914       15.36543 9.316205 3.950948 7.621497 3.431657 1.694708       5.233188 0.01 
1 1 1 -26 15 20 o 10.44790 3.827509  22.82492       14.59982 4.253580      -26.5  -20.01387      28.05884 38.72912       17.09649 7.625226 3.751854 13.21277 4.154309 -5.587543      5.597740 0.01 
1 1 1 -26 15 21 o 9.192693 3.702247  16.96813       14.60227 0.3325476     25.7   -3.208329      27.29805 25.05553       17.28278 8.149830 3.940081 10.37345 4.076192 -2.223624      5.669178 0.00 
1 1 1 -26 15 22 o 9.970750 3.944066  23.72396       16.27670 6.504273      -173.3 7.086971       26.97615 33.24823       20.41072 8.444732 4.039425 10.92219 4.384624 -2.477458      5.961702 0.02 
1 1 1 -26 15 23 o 8.571873 3.655703  16.06025       15.42805 0.4331039     -16.4  25.83851       26.46210 11.02481       18.98944 9.289804 4.302012 8.077741 3.705740 1.212064       5.678011 0.00 
1 1 1 -26 15 24 o 7.963028 3.505134  12.83416       15.12419 3.501858      48.9   28.43573       27.50294 6.071000       18.10797 9.121766 4.277494 7.420479 3.476864 1.701287       5.512308 0.01 
1 1 1 -26 16 1  o 7.075515 2.920764  3.234802       9.363754 9.808331      22.1   -6.675834      12.73975 14.87979       13.80955 6.637927 3.041512 10.24418 3.727184 -3.606254      4.810686 0.01 
1 1 1 -26 16 2  o 27.17698 2.006816  107.4099       15.13022 6.341416      139.5  107.0750       18.39979 108.1092       26.58864 26.86051 2.479796 26.05205 3.761764 0.8084660      4.505580 0.02 
1 1 1 -26 16 3  o 11.90723 2.867917  22.06607       9.426664 15.90451      -126.4 23.46600       13.74667 20.82341       12.95147 12.08469 3.713341 11.46565 3.617265 0.6190405      5.183967 0.02 
1 1 1 -26 16 4  o 12.16440 2.893353  23.09837       9.689372 13.50923      13.8   -2.932911      14.44780 44.37669       13.06238 7.515458 3.360095 17.00233 2.850618 -9.486870      4.406389 0.02 
1 1 1 -26 16 5  o 10.13470 3.464117  15.51236       11.78557 2.795703      163.0  61.62667       37.01635 10.31037       12.43256 17.52967 6.132021 9.094131 3.489178 8.435542       7.055215 0.00 
1 1 1 -26 16 6  o 8.973263 3.091778  11.73092       9.393377 6.126525      87.7   14.44894       17.33878 10.60178       11.17546 10.48485 4.093737 8.943224 3.335541 1.541623       5.280580 0.01 
1 1 1 -26 16 7  o 14.81341 2.442256  33.22818       9.755874 7.990230      169.8  42.73367       16.87357 28.45502       11.95701 16.05457 3.817883 13.32696 3.242607 2.727609       5.009065 0.01 
1 1 1 -26 16 8  o 17.83239 2.114301  47.11633       10.32911 16.93578      -41.4  54.66826       17.18357 42.84387       12.92478 18.41640 3.466804 16.59720 2.892336 1.819193       4.514902 0.04 
1 1 1 -26 16 9  o 29.08449 1.922664  123.6256       15.53576 18.15906      64.9   115.3676       19.98427 136.2394       24.69884 27.57617 2.625486 29.60933 3.028241 -2.033154      4.007920 0.07 
1 1 1 -26 16 10 o 20.01542 1.968480  59.07295       10.86568 23.24650      -151.6 51.59552       16.76757 64.48599       14.26643 17.73358 3.508542 20.57952 2.534738 -2.845936      4.328367 0.07 
1 1 1 -26 16 11 o 10.14269 3.013093  16.49334       9.159928 9.787919      -45.3  8.453190       14.63943 21.66633       11.74257 8.936173 3.666547 11.43755 3.414881 -2.501381      5.010487 0.01 
1 1 1 -26 16 12 o 18.03305 3.404504  53.79894       16.52415 10.43330      102.3  53.79894       16.52415 0.000000       0.000000 18.03305 3.404504 ?        ?        ?              ?        0.03 
1 1 1 -26 16 13 o 5.785723 2.649022  -4.350511      9.639466 8.459714      -30.8  -8.085010      12.75410 0.6246694      14.72102 6.293537 2.938752 7.738943 3.429905 -1.445406      4.516693 0.01 
1 1 1 -26 16 14 o 14.68852 3.093284  35.82222       12.29253 6.291914      71.2   33.68032       16.83117 38.27079       17.99572 13.42259 4.105969 14.21125 4.223677 -0.7886581     5.890537 0.02 
1 1 1 -26 16 15 o 9.067613 3.349802  13.01024       11.22143 13.63905      139.3  5.468392       15.85132 20.58678       15.88775 8.394732 3.643748 10.74208 3.982700 -2.347344      5.398036 0.02 
1 1 1 -26 16 16 o 5.232034 2.328059  -1.061598      6.849868 3.205135      71.0   -15.59709      15.64495 2.385642       7.618950 6.254582 3.013612 6.133806 2.590447 0.1207757      3.973950 0.00 
1 1 1 -26 16 17 o 6.426426 2.595017  4.448352       7.194972 10.07118      -133.4 -14.87784      14.64269 10.59977       8.261051 6.012547 2.901603 8.138024 2.892462 -2.125478      4.097027 0.01 
1 1 1 -26 16 18 o 16.84404 3.533261  52.54562       16.09611 4.412593      13.8   51.08501       33.19161 52.99473       18.40514 12.91898 5.428582 16.19436 4.072468 -3.275378      6.786346 0.02 
1 1 1 -26 16 19 o 13.51805 3.960538  38.38951       15.91739 3.134503      109.2  41.78468       30.72527 37.14405       18.60928 11.75594 5.087925 12.63317 4.351777 -0.8772364     6.695143 0.01 
1 1 1 -26 16 20 o 13.28103 5.445769  64.03291       32.26815 4.316505      -44.6  64.03291       32.26815 0.000000       0.000000 13.28103 5.445769 ?        ?        ?              ?        0.02 
1 1 1 -26 16 21 o 10.31706 3.899730  24.72981       15.38535 5.287902      -174.3 21.38886       29.89054 25.93400       17.94510 9.462341 4.444203 10.24470 4.111749 -0.7823629     6.054537 0.01 
1 1 1 -26 16 22 o 6.403363 3.044402  -4.254294      14.84677 6.371250      117.0  -20.98782      28.13187 2.205727       17.47921 7.082531 3.531422 7.272790 3.410321 -0.1902595     4.909301 0.01 
1 1 1 -26 16 23 o 9.599387 3.880127  24.26370       16.10357 6.230707      -40.5  46.53988       29.39222 14.70866       19.24990 10.43864 4.718896 8.304577 3.779705 2.134065       6.046003 0.02 
1 1 1 -26 17 1  o 11.69138 3.264962  21.79345       11.07200 20.95456      173.3  28.67559       13.62461 8.410407       18.99940 13.26662 3.589449 9.849687 4.120893 3.416934       5.464971 0.02 
1 1 1 -26 17 2  o 12.97065 2.785678  26.12402       9.793512 6.757435      -11.5  22.71313       13.64985 29.74271       14.05947 11.84960 3.710065 13.47664 3.646287 -1.627031      5.201922 0.01 
1 1 1 -26 17 3  o 10.99731 3.051992  19.09584       9.707562 4.802036      49.5   28.15478       14.09466 10.92055       13.38960 13.08909 3.693975 9.335771 3.610700 3.753319       5.165521 0.01 
1 1 1 -26 17 4  o 9.625640 3.081232  14.24461       9.368742 5.575209      -39.1  4.424516       13.20220 24.20639       13.29711 8.173526 3.428426 12.17450 3.633655 -4.000974      4.995754 0.01 
1 1 1 -26 17 5  o 21.07263 2.091668  65.49416       12.15229 9.330723      81.7   71.86276       20.13924 61.84754       15.23934 21.12433 3.537268 20.07181 2.793056 1.052515       4.507042 0.02 
1 1 1 -26 17 6  o 14.00987 3.289734  31.74179       12.65546 23.39066      -104.5 -2.215275      32.90658 37.63611       13.70991 10.66225 4.886494 15.27537 3.308339 -4.613122      5.901095 0.04 
1 1 1 -26 17 7  o 17.61545 2.196572  46.37162       10.57635 22.32589      66.4   34.27718       16.01972 55.71648       14.08148 14.16935 3.916178 19.01639 2.728438 -4.847039      4.772926 0.05 
1 1 1 -26 17 8  o 6.549506 2.763346  2.067446       8.656405 10.91399      37.5   6.403770       13.02850 -1.359834      11.58266 8.359205 3.447412 6.845602 3.037739 1.513603       4.594835 0.01 
1 1 1 -26 17 9  o 14.67870 2.635000  33.54746       10.40925 24.80909      -144.8 18.40995       15.68094 45.47269       13.91804 10.76512 3.962849 16.86076 3.067510 -6.095641      5.011366 0.05 
1 1 1 -26 17 10 o 5.212647 2.553772  -21.07074      12.56518 10.33933      146.7  -21.07074      12.56518 0.000000       0.000000 5.212647 2.553772 ?        ?        ?              ?        0.01 
1 1 1 -26 17 11 o 7.194148 3.031777  3.441629       10.40023 10.30104      -22.6  1.422111       13.13131 6.840617       17.03565 7.522393 3.289893 8.971184 3.834150 -1.448791      5.052139 0.01 
1 1 1 -26 17 12 o 5.855758 2.705398  -5.588326      10.37514 9.268079      107.7  -14.06604      13.70612 5.788361       15.87753 6.005663 2.874500 8.584115 3.685780 -2.578452      4.674155 0.01 
1 1 1 -26 17 13 o 14.72303 3.002361  35.73475       11.93100 10.66429      140.6  35.10029       15.90135 36.55204       18.04770 13.83268 3.930334 13.82296 4.256103 0.9718895E-02  5.793266 0.03 
1 1 1 -26 17 14 o 16.51558 3.027332  45.28360       13.45436 11.64040      -124.0 46.44439       19.59503 44.24821       18.50628 15.36070 4.362502 15.14246 4.218281 0.2182417      6.068386 0.03 
1 1 1 -26 17 15 o 13.15700 2.441808  27.65004       8.645541 6.891918      115.8  31.60865       16.29898 26.10017       10.19851 12.71975 4.063299 12.40348 2.980209 0.3162699      5.039052 0.02 
1 1 1 -26 17 16 o 7.962249 2.973842  9.745844       8.889380 5.904832      -63.1  -27.09893      32.20258 12.78505       9.248745 8.169191 4.019473 8.743731 3.064651 -0.5745401     5.054528 0.01 
1 1 1 -26 17 17 o 9.287643 3.677830  15.18629       14.16759 12.91854      -93.5  72.14922       32.61552 1.938366       15.72904 15.38271 5.705774 7.629001 3.450087 7.753709       6.667755 0.03 
1 1 1 -26 17 18 o 4.972075 2.453235  -19.94235      12.28036 15.76893      112.1  -43.35064      31.14452 -15.63297      13.36302 7.194255 3.606193 5.528597 2.692194 1.665658       4.500282 0.01 
1 1 1 -26 17 19 f 12.49871 5.192055  51.77251       29.84781 4.272566      -86.2  51.77251       29.84781 0.000000       0.000000 12.49871 5.192055 ?        ?        ?              ?        0.01 
1 1 1 -26 17 20 o 6.365035 2.980980  -3.304620      13.28558 4.970366      86.0   -0.4314058     28.26722 -4.119266      15.05163 8.234663 3.987900 6.605297 3.118123 1.629366       5.062216 0.01 
1 1 1 -26 17 21 o 4.991068 2.484508  -22.81549      13.68755 3.026914      28.6   -37.04857      28.19029 -18.42498      15.65698 6.620019 3.333422 5.627873 2.775529 0.9921460      4.337656 0.00 
1 1 1 -26 17 22 o 8.386477 3.750762  14.90345       18.01860 2.971838      157.0  0.000000       0.000000 14.90345       18.01860 ?        ?        8.386477 3.750762 ?              ?        0.01 
1 1 1 -26 18 1  o 5.540575 2.542579  -5.124435      8.948886 5.861123      -15.7  4.016416       11.82420 -17.38016      13.69140 7.781356 3.252908 5.876373 2.828288 1.904983       4.310524 0.00 
1 1 1 -26 18 2  f 12.76604 3.145490  26.12858       11.14511 7.068006      -2.9   22.02406       13.41530 35.27253       20.02332 11.61280 3.683719 14.14714 4.501942 -2.534346      5.816981 0.01 
1 1 1 -26 18 3  o 14.95101 2.705479  34.61304       10.88530 16.76237      148.5  21.42706       16.31237 45.19818       14.61534 11.50608 4.066932 16.81532 3.228293 -5.309231      5.192476 0.03 
1 1 1 -26 18 4  f 9.965750 3.124069  15.65927       9.675441 12.77055      -26.5  -0.6189374     13.59643 32.35943       13.77153 7.491501 3.309402 13.98554 3.525918 -6.494042      4.835726 0.02 
1 1 1 -26 18 5  o 9.565352 3.159269  14.20881       9.807829 6.671222      -91.3  6.843536       13.80039 21.72538       13.94141 8.591383 3.546101 11.46752 3.765643 -2.876141      5.172513 0.01 
1 1 1 -26 18 6  o 13.70004 2.763556  29.49191       10.21258 13.45098      -167.2 16.26891       14.57451 42.24736       14.31453 10.33111 3.817426 16.13104 3.287843 -5.799937      5.038120 0.02 
1 1 1 -26 18 7  o 15.86516 2.824014  39.59271       12.05873 17.97198      43.5   33.60519       15.27398 49.49995       19.64741 13.98437 3.807617 16.71464 4.210093 -2.730270      5.676516 0.04 
1 1 1 -26 18 8  o 14.26368 3.156328  33.19880       12.24513 9.841828      -155.4 16.88909       15.27179 62.56243       20.49141 10.41142 3.895988 18.99893 3.987694 -8.587513      5.574982 0.02 
1 1 1 -26 18 9  o 9.909701 3.794009  14.70611       14.67874 7.216843      -25.5  14.70611       14.67874 0.000000       0.000000 9.909701 3.794009 ?        ?        ?              ?        0.01 
1 1 1 -26 18 10 o 7.871404 3.179507  6.790723       10.80489 7.804917      90.0   4.198995       13.78372 10.92169       17.40193 8.023059 3.439326 9.533806 3.962766 -1.510747      5.247140 0.01 
1 1 1 -26 18 11 o 8.970026 3.299620  12.26114       10.86810 13.35696      130.6  4.244327       13.77580 25.47566       17.68649 7.979307 3.429739 11.80163 4.228080 -3.822324      5.444242 0.02 
1 1 1 -26 18 12 o 8.822871 3.332960  11.70472       11.23439 9.865705      -45.4  -1.769297      14.52624 31.75864       17.72165 7.319126 3.312205 12.85221 4.246783 -5.533079      5.385709 0.01 
1 1 1 -26 18 13 o 10.41675 3.505714  19.06986       12.06645 15.16977      -131.9 13.89512       17.32208 23.94789       16.81815 9.659131 3.978440 11.27893 4.111766 -1.619802      5.721416 0.03 
1 1 1 -26 18 14 o 3.956178 1.916660  -9.440656      6.546044 12.72490      33.0   -26.73965      12.79008 -3.301001      7.619646 4.823392 2.401143 5.143914 2.355177 -0.3205223     3.363383 0.01 
1 1 1 -26 18 15 o 7.361552 2.845795  7.587958       8.314558 4.075849      -164.9 25.77579       15.20633 -0.1687005     9.930503 11.40827 3.933650 6.270865 2.795888 5.137408       4.826033 0.01 
1 1 1 -26 18 16 o 11.52918 3.893554  26.98646       14.88380 10.75830      -50.9  34.14579       30.21520 24.69268       17.10271 11.50892 5.012679 10.88664 4.112385 0.6222763      6.483723 0.03 
1 1 1 -26 18 17 o 15.49414 3.701015  46.88050       15.80086 9.146493      86.4   49.55724       32.65891 46.06245       18.05462 12.41432 5.307291 14.59876 4.200941 -2.184435      6.768695 0.03 
1 1 1 -26 18 18 o 7.669133 3.783763  -20.01387      29.19952 3.939150      -139.1 -20.01387      29.19952 0.000000       0.000000 7.669133 3.783763 ?        ?        ?              ?        0.01 
1 1 1 -26 18 19 o 7.813361 3.426544  8.188047       14.33193 4.965136      18.2   -9.363357      29.86655 13.43870       16.33563 7.954915 3.905421 8.615180 3.719203 -0.6602654     5.393032 0.01 
1 1 1 -26 18 20 o 5.892527 2.830209  -8.397055      13.54748 2.534867      72.8   -13.97724      28.81725 -6.813881      15.34944 7.489839 3.706933 6.341307 3.036969 1.148532       4.792132 0.00 
1 1 1 -26 18 21 o 10.37444 4.140328  29.92531       18.09025 3.306908      147.1  0.000000       0.000000 29.92531       18.09025 ?        ?        10.37444 4.140328 ?              ?        0.01 
1 1 1 -26 19 1  o 9.305966 3.463944  12.19188       12.04078 7.271561      125.2  5.373952       14.41093 27.95830       21.91452 8.494598 3.573673 12.74188 4.685746 -4.247280      5.892992 0.01 
1 1 1 -26 19 2  o 13.71463 3.104450  30.23247       11.61735 3.289560      65.9   17.73430       13.95301 58.47563       20.97498 10.61302 3.760392 18.36487 4.181895 -7.751847      5.623949 0.00 
1 1 1 -26 19 3  o 9.909100 3.324910  15.43314       10.85443 5.232744      125.9  17.00423       13.12716 12.03697       19.30034 10.38596 3.650268 10.14930 4.191807 0.2366619      5.558390 0.01 
1 1 1 -26 19 4  o 8.670582 3.238984  10.39531       10.54612 10.00628      -51.7  10.29323       12.86263 10.60468       18.42115 8.980462 3.520197 9.802835 4.076091 -0.8223724     5.385750 0.01 
1 1 1 -26 19 5  o 9.184757 3.291020  12.67310       10.71600 18.66194      175.5  22.94168       12.96916 -9.422559      19.02436 11.66247 3.610888 7.733422 3.603808 3.929043       5.101563 0.02 
1 1 1 -26 19 6  o 16.69530 2.755577  43.84658       12.40537 3.097187      -85.2  54.95927       15.79133 25.93400       20.04879 18.40388 3.186477 12.10767 4.476697 6.296206       5.494948 0.01 
1 1 1 -26 19 7  o 20.66580 2.934355  67.99999       16.46671 16.63165      10.3   67.99999       16.46671 0.000000       0.000000 20.66580 2.934355 ?        ?        ?              ?        0.05 
1 1 1 -26 19 8  o 7.961560 3.217335  7.046730       11.06894 4.612319      -96.1  13.64403       13.97534 -4.058155      18.13160 9.581229 3.693305 7.918774 3.628438 1.662455       5.177457 0.01 
1 1 1 -26 19 9  f 10.04678 3.898223  15.84341       15.64478 9.673871      105.7  9.476030       29.59732 18.31231       18.42993 10.52815 4.749578 10.61743 4.197795 -0.8927727E-01 6.338768 0.01 
1 1 1 -26 19 10 f 5.464721 2.576443  -8.373729      10.21729 7.167177      -28.4  -11.87287      13.24087 -3.223607      16.06367 6.021009 2.866141 7.496232 3.427456 -1.475222      4.467910 0.01 
1 1 1 -26 19 11 o 8.985596 3.444772  12.33708       12.11153 11.73923      -141.4 28.51212       17.74595 -1.766873      16.57094 12.12673 4.245501 7.685002 3.501255 4.441726       5.503005 0.02 
1 1 1 -26 19 12 f 15.07132 3.028335  38.25405       12.30869 9.635565      47.1   33.43539       16.45113 44.38189       18.55181 13.10569 4.068336 14.98381 4.241186 -1.878121      5.876991 0.03 
1 1 1 -26 19 13 o 13.26961 3.153701  30.64946       11.51887 0.2486940     155.4  34.30300       15.47181 26.10587       17.25377 13.31885 3.905406 11.43776 4.165432 1.881085       5.709905 0.00 
1 1 1 -26 19 14 o 11.60117 3.845556  26.45202       14.52787 2.335727      155.7  53.10931       29.44779 17.87689       16.70187 13.92608 5.363001 9.919399 3.971690 4.006685       6.673537 0.01 
1 1 1 -26 19 15 o 8.288529 3.473214  9.411776       13.52879 5.193688      -5.2   -0.9124642     27.33622 12.76075       15.56916 8.754428 4.153172 8.967348 3.739474 -0.2129202     5.588604 0.01 
1 1 1 -26 19 16 o 7.141908 3.530891  -27.07983      25.88965 8.262080      91.2   -27.07983      25.88965 0.000000       0.000000 7.141908 3.530891 ?        ?        ?              ?        0.01 
1 1 1 -26 19 17 o 9.692487 3.701088  19.15186       13.94441 3.129709      -141.7 -4.044787      27.96024 26.83157       16.08795 8.266601 3.994349 10.93329 4.015778 -2.666688      5.664036 0.01 
1 1 1 -26 19 18 o 7.026161 3.205807  1.916846       13.95784 6.624725      -24.7  -31.10934      29.44048 11.49269       15.85274 7.117893 3.558795 8.350541 3.634039 -1.232648      5.086380 0.01 
1 1 1 -26 19 19 o 6.050479 2.886064  -6.727485      13.56747 9.705676      116.3  13.61630       29.73792 -12.07516      15.24675 8.859459 4.238711 5.973528 2.901275 2.885931       5.136542 0.01 
1 1 1 -26 19 20 o 8.123868 3.608174  11.87082       16.37749 1.392770      17.9   0.000000       0.000000 11.87082       16.37749 ?        ?        8.123868 3.608174 ?              ?        0.00 
1 1 1 -26 20 1  o 6.685736 3.256110  -26.83157      19.56565 11.41449      -37.1  0.000000       0.000000 -26.83157      19.56565 ?        ?        6.685736 3.256110 ?              ?        0.01 
1 1 1 -26 20 2  o 8.382962 3.276844  8.717319       11.11986 9.792914      165.3  14.81299       13.21637 -6.055722      20.57484 9.871966 3.637423 8.324616 3.833004 1.547350       5.284199 0.01 
1 1 1 -26 20 3  o 16.60059 2.782835  43.37617       12.45054 13.54653      19.9   42.49854       14.91432 45.39404       22.61486 15.96877 3.444238 15.36813 4.769863 0.6006403      5.883398 0.03 
1 1 1 -26 20 4  o 17.10788 2.718278  45.91249       12.55862 5.581628      -122.5 40.38689       15.15633 58.01729       22.43278 15.41619 3.586638 17.65633 4.526624 -2.240141      5.775318 0.01 
1 1 1 -26 20 5  f 5.734138 2.646789  -5.534678      9.897654 11.41985      170.1  -2.881870      12.02371 -11.11075      17.43210 6.690472 3.021931 7.193506 3.383395 -0.5030341     4.536455 0.01 
1 1 1 -26 20 6  o 10.95319 3.696181  20.49791       13.41304 13.44195      -6.4   20.49791       13.41304 0.000000       0.000000 10.95319 3.696181 ?        ?        ?              ?        0.02 
1 1 1 -26 20 7  o 6.614667 2.942159  -0.8766402     10.92963 2.732151      -77.0  -8.845925      13.50900 14.22550       18.59657 6.397407 2.999285 10.04765 4.128616 -3.650244      5.103056 0.00 
1 1 1 -26 20 8  o 16.56169 2.814991  44.19537       12.55975 7.229342      77.2   50.05569       16.18707 35.32982       19.90953 17.04020 3.516696 13.37424 4.503168 3.665963       5.713639 0.02 
1 1 1 -26 20 9  o 20.89420 2.384876  67.80453       13.67300 18.14729      -106.6 73.56426       17.52275 58.83847       21.86261 21.13071 3.056800 17.31231 4.484420 3.818396       5.427159 0.06 
1 1 1 -26 20 10 o 7.451488 3.416976  -2.961976      16.12189 10.68515      85.0   0.000000       0.000000 -2.961976      16.12189 ?        ?        7.451488 3.416976 ?              ?        0.01 
1 1 1 -26 20 11 o 12.35275 3.362353  27.16329       11.91266 18.46210      16.1   21.08092       15.89943 34.94788       17.98718 10.66360 3.978278 13.13473 4.275066 -2.471131      5.839767 0.04 
1 1 1 -26 20 12 o 9.732575 3.442367  16.72656       11.68844 10.66098      -113.6 33.78222       16.40338 -0.8658670     16.65950 13.00162 4.066556 7.635067 3.490749 5.366551       5.359310 0.02 
1 1 1 -26 20 13 o 8.178523 3.511680  7.433770       14.41337 19.23383      139.3  50.43571       27.97361 -8.108671      16.81760 13.72871 5.242138 6.947720 3.284642 6.780989       6.186185 0.03 
1 1 1 -26 20 14 o 5.295302 2.585045  -16.53898      12.53978 13.55713      -8.4   6.189403       26.05002 -23.39407      14.30640 9.079167 4.226275 5.315975 2.627539 3.763192       4.976481 0.01 
1 1 1 -26 20 15 o 10.84341 4.821590  30.72739       29.33014 7.459880      15.2   30.72739       29.33014 0.000000       0.000000 10.84341 4.821590 ?        ?        ?              ?        0.02 
1 1 1 -26 20 16 f 9.469013 3.742924  18.17286       14.64927 13.29389      -165.8 -0.7340964     29.21945 24.52080       16.93082 8.500711 4.101500 10.41440 4.051253 -1.913690      5.764976 0.03 
1 1 1 -26 20 17 o 5.583708 2.707239  -12.45746      13.12498 7.424671      -23.0  -24.78817      27.97635 -8.977593      14.86204 7.204774 3.580741 6.203434 2.975554 1.001340       4.655709 0.01 
1 1 1 -26 20 18 o 8.017741 3.545743  9.833149       15.64883 3.877733      116.9  0.000000       0.000000 9.833149       15.64883 ?        ?        8.017741 3.545743 ?              ?        0.01 
1 1 1 -26 21 2  o 5.955675 2.767897  -7.005817      11.10419 13.69433      -26.1  -5.881938      14.03870 -8.884018      18.14840 6.890726 3.170379 7.554252 3.520163 -0.6635256     4.737389 0.01 
1 1 1 -26 21 3  o 12.43071 4.160233  27.94833       16.99466 1.159997      46.2   53.31939       27.33898 11.97013       21.69587 15.89026 5.275594 10.17345 4.336832 5.716812       6.829349 0.00 
1 1 1 -26 21 4  o 6.077789 2.865175  -9.849816      12.62945 3.317248      132.8  -9.849816      12.62945 0.000000       0.000000 6.077789 2.865175 ?        ?        ?              ?        0.00 
1 1 1 -26 21 5  o 7.431676 3.118551  4.466868       10.93053 6.841856      64.3   -2.171914      13.18701 19.04182       19.53914 7.011554 3.166057 10.76814 4.301105 -3.756584      5.340733 0.01 
1 1 1 -26 21 6  o 7.685702 3.183838  5.800985       11.18008 2.723508      -150.4 -1.506663      13.72927 20.18574       19.26238 7.187568 3.239378 10.85085 4.291090 -3.663287      5.376526 0.00 
1 1 1 -26 21 7  o 10.90941 3.392319  20.70818       11.43273 7.152426      -78.1  1.723533       14.01109 58.53292       19.77693 7.606827 3.359956 17.77592 4.070062 -10.16909      5.277757 0.01 
1 1 1 -26 21 8  o 8.900457 3.432370  12.04139       12.07411 5.227460      -103.7 -6.737492      15.77364 38.61454       18.76371 7.029304 3.277624 13.89807 4.349648 -6.868764      5.446307 0.01 
1 1 1 -26 21 9  f 6.893447 3.007043  1.909260       10.90909 2.067932      48.1   -14.93618      13.95323 28.39754       17.49687 5.891864 2.840645 11.96647 4.213545 -6.074604      5.081656 0.00 
1 1 1 -26 21 10 o 4.906057 2.393647  -15.64525      10.70743 4.307544      44.1   -7.688139      14.45390 -25.32289      15.94014 6.569612 3.087099 5.684286 2.802811 0.8853259      4.169644 0.00 
1 1 1 -26 21 11 o 12.17816 3.967772  29.64926       15.49220 6.238587      50.2   -6.836797      27.60435 46.42529       18.71797 8.596461 4.104950 15.00347 4.264656 -6.407013      5.919282 0.01 
1 1 1 -26 21 12 o 6.777054 3.135969  -3.427690      14.02112 4.506234      -100.0 5.160064       28.29850 -6.221868      16.14176 9.255831 4.339901 6.935784 3.260171 2.320047       5.428025 0.00 
1 1 1 -26 21 13 o 10.23483 4.616293  21.29338       27.94276 2.723332      -18.5  21.29338       27.94276 0.000000       0.000000 10.23483 4.616293 ?        ?        ?              ?        0.01 
1 1 1 -26 21 14 o 7.528949 3.346998  4.437078       14.12481 6.072165      92.1   7.318047       26.78005 3.326732       16.62536 8.975447 4.212702 7.741453 3.519188 1.233994       5.489221 0.01 
1 1 1 -26 21 15 o 5.424208 2.631796  -13.17852      12.46191 0.7428312     -153.8 7.165269       26.08871 -19.19269      14.18485 8.766916 4.128288 5.433586 2.672339 3.333330       4.917739 0.00 
1 1 1 -26 21 16 o 7.951900 3.443942  9.168374       14.09718 7.338589      -62.3  -17.87307      26.29884 20.07116       16.69899 7.315883 3.605944 9.571754 3.920374 -2.255870      5.326553 0.01 
1 1 1 -26 22 5  o 13.90134 3.231863  32.85778       12.31351 6.816661      26.5   24.81015       14.84976 50.56938       22.02999 11.66267 3.888568 15.78962 4.668254 -4.126945      6.075652 0.01 
1 1 1 -26 22 6  o 10.58619 3.529819  19.69291       12.23613 2.486924      -79.1  12.59304       14.87883 34.52774       21.50725 9.283584 3.737743 12.89565 4.657093 -3.612070      5.971535 0.00 
1 1 1 -26 22 7  o 19.93062 2.536489  63.05891       13.80468 6.276292      129.0  59.26976       17.37178 69.55200       22.74048 18.36562 3.513512 18.81475 4.404292 -0.4491291     5.634053 0.02 
1 1 1 -26 22 8  o 10.60998 3.966212  20.93117       15.81899 5.823058      -99.3  22.45831       27.86362 20.20484       19.21610 10.99646 4.801149 10.51937 4.243342 0.4770927      6.407572 0.01 
1 1 1 -26 22 9  f 11.07170 4.004356  23.97527       15.90827 9.454752      163.8  2.524650       27.82284 34.39406       19.39055 9.270310 4.332601 12.66534 4.437590 -3.395034      6.201906 0.02 
1 1 1 -26 22 10 o 9.073038 3.718562  13.03994       15.03647 13.26928      -8.7   47.36106       28.19547 -0.6004160     17.77507 13.32490 5.215182 7.764746 3.570650 5.560152       6.320416 0.02 
1 1 1 -26 22 11 o 5.683342 2.753212  -14.69230      13.50063 11.16993      -91.0  19.21178       28.22557 -24.74997      15.37324 10.23696 4.626338 5.505219 2.721566 4.731745       5.367487 0.01 
1 1 1 -26 22 12 o 11.48577 4.943000  35.59718       28.68088 10.20013      164.1  35.59718       28.68088 0.000000       0.000000 11.48577 4.943000 ?        ?        ?              ?        0.03 
1 1 1 -26 22 13 o 6.905549 3.200074  -2.080317      14.67952 12.29486      24.5   -2.969615      29.42260 -1.785588      16.93827 8.559593 4.126368 7.302387 3.402122 1.257206       5.348023 0.02 
1 1 1 -25 0  1  o 66.42073 2.113559  620.9709       39.13189 2.420331      0.0    620.9709       39.13189 620.9709       39.13189 66.42073 2.113559 66.42073 2.113559 0.000000       0.000000 0.01 
1 1 1 -25 0  2  o 6.365205 3.947232  4.126942       13.99963 62.28160      180.0  4.126942       13.99963 4.126942       13.99963 6.365205 3.947232 6.365205 3.947232 0.000000       0.000000 0.02 
1 1 1 -25 0  3  o 40.67320 4.144402  241.9615       45.88250 4.058192      180.0  241.9615       45.88250 241.9615       45.88250 40.67320 4.144402 40.67320 4.144402 0.000000       0.000000 0.01 
1 1 1 -25 0  4  o 6.627822 4.070648  5.184454       14.55036 37.66177      0.0    5.184454       14.55036 5.184454       14.55036 6.627822 4.070648 6.627822 4.070648 0.000000       0.000000 0.01 
1 1 1 -25 0  5  o 101.4336 2.272294  1446.926       64.32279 28.66166      0.0    1446.926       64.32279 1446.926       64.32279 101.4336 2.272294 101.4336 2.272294 0.000000       0.000000 0.18 
1 1 1 -25 0  6  o 21.53509 3.140159  69.36900       17.72164 2.947952      0.0    69.36900       17.72164 69.36900       17.72164 21.53509 3.140159 21.53509 3.140159 0.000000       0.000000 0.00 
1 1 1 -25 0  7  o 8.700101 4.608172  15.64607       15.03263 6.136871      0.0    15.64607       15.03263 15.64607       15.03263 8.700101 4.608172 8.700101 4.608172 0.000000       0.000000 0.00 
1 1 1 -25 0  8  o 29.18703 3.013459  123.9026       23.92102 5.026312      180.0  123.9026       23.92102 123.9026       23.92102 29.18703 3.013459 29.18703 3.013459 0.000000       0.000000 0.01 
1 1 1 -25 0  9  o 29.63626 2.416320  125.9389       19.69129 18.08786      0.0    125.9389       19.69129 125.9389       19.69129 29.63626 2.416320 29.63626 2.416320 0.000000       0.000000 0.04 
1 1 1 -25 0  10 o 8.047373 4.407163  13.03562       14.18632 29.93070      180.0  13.03562       14.18632 13.03562       14.18632 8.047373 4.407163 8.047373 4.407163 0.000000       0.000000 0.02 
1 1 1 -25 0  11 o 15.37662 4.144901  40.00573       15.38714 14.58256      0.0    40.00573       15.38714 40.00573       15.38714 15.37662 4.144901 15.37662 4.144901 0.000000       0.000000 0.02 
1 1 1 -25 0  12 o 36.91190 2.140604  193.5062       21.90429 16.55291      0.0    193.5062       21.90429 193.5062       21.90429 36.91190 2.140604 36.91190 2.140604 0.000000       0.000000 0.05 
1 1 1 -25 0  13 f 21.63735 2.910675  69.66508       16.70167 11.95875      0.0    69.66508       16.70167 69.66508       16.70167 21.63735 2.910675 21.63735 2.910675 0.000000       0.000000 0.02 
1 1 1 -25 0  14 o 4.406988 3.163484  -30.05899      18.59357 22.71193      0.0    -30.05899      18.59357 -30.05899      18.59357 4.406988 3.163484 4.406988 3.163484 0.000000       0.000000 0.01 
1 1 1 -25 0  15 o 52.46178 1.935731  388.9136       28.28479 13.72611      0.0    388.9136       28.28479 388.9136       28.28479 52.46178 1.935731 52.46178 1.935731 0.000000       0.000000 0.08 
1 1 1 -25 0  16 o 33.65715 2.206411  161.9947       20.54049 26.09014      180.0  161.9947       20.54049 161.9947       20.54049 33.65715 2.206411 33.65715 2.206411 0.000000       0.000000 0.09 
1 1 1 -25 0  17 o 32.24437 2.184233  148.9987       19.46666 11.50124      0.0    148.9987       19.46666 148.9987       19.46666 32.24437 2.184233 32.24437 2.184233 0.000000       0.000000 0.04 
1 1 1 -25 0  18 o 44.57064 2.699090  286.6490       33.32547 23.92386      180.0  286.6490       33.32547 286.6490       33.32547 44.57064 2.699090 44.57064 2.699090 0.000000       0.000000 0.14 
1 1 1 -25 0  19 o 7.976017 4.230765  13.81735       12.68629 17.93089      180.0  13.81735       12.68629 13.81735       12.68629 7.976017 4.230765 7.976017 4.230765 0.000000       0.000000 0.02 
1 1 1 -25 0  20 o 22.90724 2.499141  77.73500       15.51161 16.45752      180.0  77.73500       15.51161 77.73500       15.51161 22.90724 2.499141 22.90724 2.499141 0.000000       0.000000 0.05 
1 1 1 -25 0  21 o 4.771774 3.198552  -3.346712      11.92181 10.55234      0.0    -3.346712      11.92181 -3.346712      11.92181 4.771774 3.198552 4.771774 3.198552 0.000000       0.000000 0.01 
1 1 1 -25 0  22 o 26.76395 2.302880  105.4745       16.91475 10.25465      0.0    105.4745       16.91475 105.4745       16.91475 26.76395 2.302880 26.76395 2.302880 0.000000       0.000000 0.05 
1 1 1 -25 0  23 o 12.36940 2.745537  25.17212       8.293571 8.937748      180.0  25.17212       8.293571 25.17212       8.293571 12.36940 2.745537 12.36940 2.745537 0.000000       0.000000 0.02 
1 1 1 -25 0  24 o 14.95514 2.305653  34.64061       8.953290 3.112777      0.0    34.64061       8.953290 34.64061       8.953290 14.95514 2.305653 14.95514 2.305653 0.000000       0.000000 0.01 
1 1 1 -25 0  25 o 14.18983 2.514084  32.18104       9.033985 9.534731      0.0    32.18104       9.033985 32.18104       9.033985 14.18983 2.514084 14.18983 2.514084 0.000000       0.000000 0.03 
1 1 1 -25 0  26 o 21.60236 3.024388  75.66796       17.22866 3.387002      180.0  75.66796       17.22866 75.66796       17.22866 21.60236 3.024388 21.60236 3.024388 0.000000       0.000000 0.02 
1 1 1 -25 0  27 o 4.206163 2.847425  -2.477307      9.900520 0.9898064     0.0    -2.477307      9.900520 -2.477307      9.900520 4.206163 2.847425 4.206163 2.847425 0.000000       0.000000 0.00 
1 1 1 -25 0  28 o 10.75669 3.866353  24.92026       10.63107 6.178489      180.0  24.92026       10.63107 24.92026       10.63107 10.75669 3.866353 10.75669 3.866353 0.000000       0.000000 0.02 
1 1 1 -25 0  29 o 13.46010 3.615165  35.07152       11.74715 10.37968      0.0    35.07152       11.74715 35.07152       11.74715 13.46010 3.615165 13.46010 3.615165 0.000000       0.000000 0.04 
1 1 1 -25 0  30 o 6.107605 3.850781  10.09178       13.91366 0.5406807     180.0  10.09178       13.91366 10.09178       13.91366 6.107605 3.850781 6.107605 3.850781 0.000000       0.000000 0.00 
1 1 1 -25 1  1  o 28.31152 2.269688  113.8591       17.80285 32.54349      67.9   109.4180       19.72479 133.3748       41.34825 27.68289 2.579999 29.73260 5.164832 -2.049706      5.773377 0.05 
1 1 1 -25 1  2  o 24.73323 2.447036  87.30063       16.68816 54.26004      -128.1 93.70081       18.60007 60.88187       37.78981 25.58948 2.639436 20.00087 6.158765 5.588602       6.700523 0.08 
1 1 1 -25 1  3  o 11.41641 3.159777  19.13583       10.42082 28.72647      26.6   11.20379       15.11565 26.32051       14.38594 10.22820 3.865565 13.34377 3.719883 -3.115568      5.364711 0.02 
1 1 1 -25 1  4  o 26.53475 2.366290  100.2155       17.35873 22.06546      9.1    94.79850       40.84277 101.4098       19.17695 24.72601 5.978579 26.64082 2.609897 -1.914808      6.523417 0.04 
1 1 1 -25 1  5  o 80.30016 1.802840  906.7047       40.44682 24.35429      143.1  879.8080       75.98657 917.3383       47.77771 78.33257 3.480724 80.64076 2.122450 -2.308189      4.076792 0.12 
1 1 1 -25 1  6  o 73.35969 1.481016  755.2133       30.35485 24.79817      49.3   741.2788       43.03705 769.0078       42.82027 72.47483 2.127722 73.83633 2.077784 -1.361496      2.973952 0.12 
1 1 1 -25 1  7  o 59.14386 1.596592  491.6714       26.35828 24.91575      -147.2 467.6904       42.54163 506.6136       33.58053 57.36901 2.661406 59.92994 2.008384 -2.560928      3.334169 0.10 
1 1 1 -25 1  8  o 64.94277 1.435835  591.8890       26.05231 4.234806      28.3   595.5287       37.07300 588.3380       36.61826 64.95770 2.045304 64.56812 2.032404 0.3895874      2.883389 0.02 
1 1 1 -25 1  9  o 44.76047 1.621846  281.9768       20.24867 26.45732      -10.8  294.3936       26.14057 263.3504       32.01659 45.63476 2.055534 42.97708 2.679746 2.657681       3.377316 0.09 
1 1 1 -25 1  10 o 20.38403 2.097565  59.28266       11.77551 43.21158      -161.7 58.90918       16.81939 59.64172       16.49163 20.07812 3.097854 20.22917 3.009442 -0.1510544     4.318963 0.07 
1 1 1 -25 1  11 o 34.41462 1.557771  166.8702       14.93929 11.51817      20.5   176.9338       21.44070 157.3742       20.82735 35.29670 2.184884 33.26305 2.254419 2.033646       3.139446 0.03 
1 1 1 -25 1  12 o 24.48467 2.185937  85.57041       14.79639 18.02931      59.2   86.45215       17.37630 83.24470       28.22062 24.51159 2.575761 23.39503 4.480594 1.116558       5.168198 0.04 
1 1 1 -25 1  13 o 28.51721 1.654384  114.9796       13.12458 27.62051      -131.7 116.8900       18.69832 113.1243       18.42659 28.57869 2.362896 28.11007 2.368244 0.4686165      3.345423 0.07 
1 1 1 -25 1  14 o 8.509888 3.093744  8.788558       9.511904 20.85045      64.5   3.384298       13.49756 14.12024       13.40662 8.422696 3.494532 10.39376 3.685708 -1.971066      5.078995 0.02 
1 1 1 -25 1  15 o 12.41467 3.334804  23.26869       11.81138 31.45449      -156.8 26.41143       21.30879 21.87486       14.19092 13.53199 4.656918 12.14311 3.779990 1.388884       5.997934 0.04 
1 1 1 -25 1  16 o 31.84885 1.530519  143.5348       13.57908 8.461948      29.9   143.6905       19.63055 143.3920       18.80358 31.63929 2.235111 31.64154 2.139605 -0.2243042E-02 3.094129 0.03 
1 1 1 -25 1  17 o 38.14514 1.653852  206.5465       17.58383 5.792099      106.1  202.4303       30.51066 208.5935       21.51649 37.11824 2.966750 38.18398 2.024108 -1.065739      3.591465 0.03 
1 1 1 -25 1  18 o 11.99504 2.843980  21.88504       9.385246 12.76475      20.2   14.17889       13.33794 29.44235       13.20849 10.22263 3.670575 13.76607 3.443303 -3.543442      5.032838 0.02 
1 1 1 -25 1  19 o 21.92136 2.052145  69.72804       12.42249 4.682936      167.7  59.40857       15.15233 90.88358       21.69515 19.90113 2.802681 24.41499 3.262050 -4.513859      4.300696 0.01 
1 1 1 -25 1  20 o 20.64882 1.816544  61.68764       10.37306 14.07349      -6.0   62.33434       14.56897 61.02273       14.77259 20.39304 2.617299 20.13531 2.693452 0.2577343      3.755654 0.05 
1 1 1 -25 1  21 o 11.18562 2.883277  19.67609       9.067719 12.71722      83.6   7.339115       12.70204 32.49728       12.94891 8.550488 3.449655 14.21359 3.320925 -5.663102      4.788389 0.02 
1 1 1 -25 1  22 o 25.72574 1.914811  97.16682       13.66403 11.44316      17.4   118.8702       16.87341 55.82111       23.28922 28.29179 2.150791 17.38089 4.688772 10.91090       5.158535 0.05 
1 1 1 -25 1  23 o 23.19776 1.394523  77.57155       8.996481 13.28477      -146.6 70.69489       16.18816 80.64451       10.82149 21.18906 2.803179 23.50597 1.658422 -2.316910      3.257019 0.06 
1 1 1 -25 1  24 o 14.44637 1.597100  30.76925       6.338662 6.179972      -108.5 35.67611       9.451699 26.75852       8.545142 15.16940 2.302362 13.02432 2.437879 2.145073       3.353226 0.02 
1 1 1 -25 1  25 o 8.449497 2.559797  11.65106       6.562984 12.10053      26.6   3.614475       14.14455 13.85594       7.408781 7.728819 3.396306 9.125518 2.709542 -1.396699      4.344711 0.02 
1 1 1 -25 1  26 o 9.296341 2.279587  14.13226       5.874682 13.97856      -147.0 13.42009       8.345863 14.83168       8.270758 8.798603 2.914634 9.212735 2.888460 -0.4141321     4.103448 0.03 
1 1 1 -25 1  27 o 6.550279 2.508952  6.166270       6.421060 10.16755      36.5   16.05705       8.887466 -4.634289      9.287220 9.355281 3.001689 5.364970 2.506006 3.990311       3.910269 0.02 
1 1 1 -25 1  28 o 10.33968 2.846367  19.89021       8.481674 3.495006      149.1  23.06508       10.83545 14.86699       13.62933 10.64424 3.301327 8.625836 3.538347 2.018407       4.839283 0.01 
1 1 1 -25 1  29 o 14.74384 2.089962  35.94553       8.368145 7.748607      -129.1 39.54569       11.77055 32.26624       11.89919 14.31224 3.037688 12.40588 3.353583 1.906369       4.524828 0.03 
1 1 1 -25 1  30 o 10.46295 2.790270  21.46946       8.305986 3.088213      55.0   28.50699       11.33035 13.29406       12.21201 11.28505 3.350771 7.861180 3.297377 3.423866       4.701103 0.01 
1 1 1 -25 2  1  o 9.652350 3.593548  10.44263       12.95981 17.92094      -81.5  12.77973       13.86894 -5.650862      36.39396 10.29410 3.736674 12.36816 5.440982 -2.074058      6.600532 0.01 
1 1 1 -25 2  2  o 24.84798 1.882667  87.36407       12.97274 30.08663      69.6   85.13376       18.50800 89.51807       18.18861 24.34641 2.770113 25.00246 2.643788 -0.6560516     3.829248 0.04 
1 1 1 -25 2  3  o 23.40853 1.953909  77.66385       12.66233 28.13995      -36.8  89.02486       18.62521 67.90012       17.26637 24.91685 2.719550 21.67396 2.926030 3.242893       3.994697 0.04 
1 1 1 -25 2  4  o 12.20784 3.071883  22.03129       10.46738 25.25938      -165.7 19.48955       15.29632 24.26974       14.35473 11.88557 3.946155 12.86602 3.758779 -0.9804544     5.449822 0.02 
1 1 1 -25 2  5  o 69.17111 2.053760  674.7613       39.64643 11.36744      -68.7  0.000000       0.000000 674.7613       39.64643 ?        ?        69.17111 2.053760 ?              ?        0.05 
1 1 1 -25 2  6  o 56.13039 1.755031  443.4106       27.48905 19.34031      -154.3 468.2633       55.24974 435.2344       31.68986 57.07346 3.481418 55.53616 2.045863 1.537308       4.038047 0.07 
1 1 1 -25 2  7  o 16.97416 2.490963  41.62049       11.46189 23.89524      -103.8 33.98189       16.93824 48.07280       15.56750 15.06872 3.968947 18.10012 3.195193 -3.031396      5.095272 0.03 
1 1 1 -25 2  8  o 35.20977 1.594693  174.5335       15.64669 14.32863      26.9   169.1167       22.58937 179.5290       21.69334 34.49954 2.357752 35.59018 2.192292 -1.090633      3.219493 0.04 
1 1 1 -25 2  9  f 28.65898 1.739402  115.9824       13.86187 12.17720      137.3  103.0581       20.03695 127.8462       19.19728 26.79667 2.713701 29.97573 2.310043 -3.179052      3.563772 0.03 
1 1 1 -25 2  10 o 34.48941 1.594395  167.5968       15.32202 27.43682      56.1   185.0229       22.17838 151.6855       21.19244 36.10434 2.209245 32.64485 2.339071 3.459492       3.217455 0.07 
1 1 1 -25 2  11 o 36.69243 1.864320  190.3483       19.04943 15.41594      19.3   185.4820       22.51142 202.6213       35.75031 36.12312 2.241568 37.32809 3.467588 -1.204979      4.129018 0.05 
1 1 1 -25 2  12 o 16.38243 2.508460  39.02003       11.11652 26.29274      -149.4 56.85014       16.18786 23.10760       15.29258 19.69318 3.039884 12.57311 3.925542 7.120067       4.964955 0.04 
1 1 1 -25 2  13 o 9.589277 3.170273  12.75536       9.875512 5.805362      -99.2  16.66459       14.30343 9.194348       13.65153 11.07396 3.815218 9.479198 3.651240 1.594763       5.280856 0.00 
1 1 1 -25 2  14 o 9.409632 3.165689  12.14897       9.839311 8.926497      -162.8 1.077281       14.11250 22.62153       13.72535 8.231925 3.503069 12.32347 3.694901 -4.091541      5.091541 0.01 
1 1 1 -25 2  15 o 14.36104 2.974371  30.86077       11.54119 5.743657      -101.4 26.67879       19.83660 33.00082       14.19017 13.46531 4.494421 14.72748 3.500431 -1.262165      5.696739 0.01 
1 1 1 -25 2  16 o 34.19531 1.733363  166.0312       16.50623 19.06311      -48.1  174.8158       31.15474 162.6031       19.46229 34.39357 3.281920 33.72168 2.075792 0.6718864      3.883286 0.07 
1 1 1 -25 2  17 o 8.697485 3.087910  9.905128       9.412866 18.66525      54.3   -5.681298      13.45697 24.83669       13.17124 7.087290 3.199459 12.71015 3.565259 -5.622859      4.790366 0.02 
1 1 1 -25 2  18 o 40.95489 1.392965  237.4363       15.91565 15.41408      57.0   238.9628       22.60713 235.9362       22.41040 40.80959 1.988759 40.55231 1.984008 0.2572708      2.809172 0.08 
1 1 1 -25 2  19 o 43.78947 1.356508  271.7549       16.57597 10.14273      32.9   270.6511       23.64823 272.8210       23.24099 43.36728 1.956797 43.56864 1.913952 -0.2013550     2.737200 0.06 
1 1 1 -25 2  20 o 19.85684 2.147919  57.89003       11.72677 20.55280      131.5  67.40805       14.61074 40.65794       19.65929 21.26497 2.507367 15.52318 4.356243 5.741788       5.026305 0.06 
1 1 1 -25 2  21 o 16.14022 2.612836  39.78747       11.37993 14.70953      133.8  28.56100       13.81732 63.46000       20.06432 13.16313 3.636626 19.65422 3.791292 -6.491088      5.253469 0.04 
1 1 1 -25 2  22 o 9.717991 2.965106  14.97088       8.784681 23.69199      -48.5  9.267580       12.73699 20.14517       12.13192 8.781836 3.484112 11.06342 3.502306 -2.281582      4.940160 0.04 
1 1 1 -25 2  23 o 15.88182 1.666776  37.03735       7.285784 9.494820      131.4  41.66896       14.48161 35.46771       8.430427 15.77000 3.387870 15.37233 2.011083 0.3976698      3.939811 0.03 
1 1 1 -25 2  24 o 10.36742 2.291759  16.93263       6.461462 0.9103174     148.5  24.81135       13.99550 14.79837       7.284247 11.71057 3.767689 9.548450 2.641410 2.162120       4.601361 0.00 
1 1 1 -25 2  25 o 8.419415 2.202132  11.32031       5.238176 3.725481      -38.4  14.60407       7.413298 8.046104       7.402514 9.356474 2.691733 7.384765 2.722027 1.971709       3.828166 0.01 
1 1 1 -25 2  26 o 15.05323 1.621189  34.10110       6.710897 10.59511      145.7  33.33326       9.485471 34.87061       9.495822 14.24803 2.472443 14.63481 2.405920 -0.3867731     3.449844 0.04 
1 1 1 -25 2  27 o 12.52670 2.206040  25.51648       7.438871 8.156161      -161.7 25.76917       10.40782 25.25257       10.63620 11.75967 3.117639 11.55980 3.189489 0.1998701      4.460102 0.03 
1 1 1 -25 2  28 o 10.27170 2.632565  18.93048       7.589043 11.08673      31.1   27.42133       10.69060 10.30510       10.77495 11.83013 3.170373 7.747499 3.158278 4.082635       4.475040 0.03 
1 1 1 -25 2  29 o 5.487239 2.517330  -0.9956903     8.762885 7.174134      -100.1 -0.8575901     10.23728 -1.374235      16.94907 5.836709 2.693307 6.829927 3.248804 -0.9932189     4.220027 0.01 
1 1 1 -25 2  30 o 5.867094 2.597068  2.875860       8.414276 2.276320      -48.7  12.10195       10.68982 -12.14997      13.64209 7.670580 3.138598 5.411597 2.653249 2.258983       4.109809 0.00 
1 1 1 -25 3  1  o 59.61371 1.500824  499.1578       24.97706 61.66769      -44.7  519.1202       36.07381 480.7751       34.61702 60.62815 2.132966 58.34498 2.127173 2.283173       3.012376 0.19 
1 1 1 -25 3  2  o 70.44956 1.523883  696.7143       29.99445 53.14618      146.8  717.3267       42.61158 676.4711       42.22813 71.28400 2.141991 69.20715 2.186681 2.076851       3.060997 0.20 
1 1 1 -25 3  3  o 11.06196 3.193323  17.85110       10.41677 21.41567      23.5   27.39764       15.13315 9.254742       14.36030 13.60327 3.823642 9.714790 3.744080 3.888477       5.351483 0.01 
1 1 1 -25 3  4  o 42.47264 1.632896  253.7652       19.34056 34.57419      -112.5 264.1143       31.10445 247.2419       24.69487 43.10588 2.594720 41.82237 2.120346 1.283508       3.350886 0.09 
1 1 1 -25 3  5  f 86.67376 1.526326  1054.578       36.96117 10.37314      14.2   1029.732       52.39268 1079.194       52.15012 85.39618 2.197771 87.47622 2.133804 -2.080040      3.063220 0.06 
1 1 1 -25 3  6  o 25.26046 1.878286  90.29999       13.16117 22.27876      -58.5  110.1921       19.50435 73.67070       17.83314 27.78182 2.540914 22.58814 2.892027 5.193682       3.849684 0.04 
1 1 1 -25 3  7  o 18.24147 3.069247  48.67044       15.08756 4.551820      129.1  50.47390       35.43867 48.27120       16.67416 18.40445 6.001392 18.07516 3.427181 0.3292866      6.911026 0.01 
1 1 1 -25 3  8  o 26.56032 1.809443  99.74870       13.34713 18.23381      77.9   113.8581       19.72821 87.83943       18.12492 28.23175 2.527871 24.73624 2.664577 3.495502       3.672887 0.03 
1 1 1 -25 3  9  o 18.33791 2.345396  48.35025       11.74176 31.53246      -94.2  56.21082       17.52894 41.95259       15.81390 19.54472 3.329303 16.79005 3.485338 2.754663       4.819942 0.04 
1 1 1 -25 3  10 o 21.19412 2.555294  64.69252       14.82601 5.278558      102.4  68.65060       17.55994 54.86625       27.66782 21.73224 2.969663 18.85417 5.120955 2.878071       5.919720 0.01 
1 1 1 -25 3  11 o 59.99309 1.412155  505.6158       23.66979 24.90769      157.4  494.1346       33.73252 516.7519       33.22160 59.09240 2.046267 60.45959 1.969357 -1.367188      2.839995 0.12 
1 1 1 -25 3  12 o 11.47530 3.427575  19.34204       11.82814 32.54737      -24.8  13.48943       15.39058 27.78643       18.48690 10.61892 3.923011 13.72418 4.320599 -3.105259      5.835888 0.03 
1 1 1 -25 3  13 o 31.78089 1.588281  142.6335       14.05807 33.56400      -157.6 137.3441       20.43058 147.3898       19.37371 30.97718 2.378835 32.15989 2.168877 -1.182709      3.219143 0.10 
1 1 1 -25 3  14 o 29.39159 1.780713  122.5390       14.55411 6.111969      -58.4  144.0120       24.88482 111.3753       17.94289 31.51279 2.857451 27.86455 2.325979 3.648243       3.684454 0.02 
1 1 1 -25 3  15 o 9.145053 3.131726  11.33690       9.633388 27.11604      59.8   13.68835       14.22070 9.342686       13.09602 10.38451 3.781661 9.337575 3.581451 1.046939       5.208431 0.03 
1 1 1 -25 3  16 o 30.26727 1.573908  129.8201       13.26383 7.406765      -24.3  142.2388       19.47322 119.0722       18.11599 31.46616 2.229486 28.76103 2.272948 2.705137       3.183850 0.02 
1 1 1 -25 3  17 o 7.813493 2.960882  6.764605       8.882262 13.18332      85.1   24.37569       13.32207 -7.329286      11.91775 12.58625 3.604454 6.410323 2.938912 6.175925       4.650731 0.01 
1 1 1 -25 3  18 o 24.60056 1.718828  86.55295       11.73944 24.33373      -26.2  84.78135       16.99850 88.16841       16.23215 24.00588 2.574617 24.56693 2.395294 -0.5610428     3.516545 0.08 
1 1 1 -25 3  19 o 16.28665 2.212836  39.03857       9.808924 18.74288      -169.9 32.42837       14.16341 45.13128       13.59771 14.30385 3.558614 17.22965 2.929504 -2.925801      4.609309 0.04 
1 1 1 -25 3  20 o 6.486041 2.866297  -1.714101      10.20831 13.39089      -146.1 -2.766210      12.75602 0.1598818      17.02424 7.100759 3.167150 8.508227 3.732815 -1.407469      4.895380 0.01 
1 1 1 -25 3  21 o 18.76980 1.956711  51.74523       10.11068 20.48932      1.8    51.45316       14.89037 51.99508       13.77231 18.11997 3.049466 18.38848 2.766329 -0.2685108     4.117259 0.06 
1 1 1 -25 3  22 o 9.928702 2.241599  15.17869       6.070397 9.683733      -160.2 4.823218       12.94510 18.09775       6.872927 8.057274 3.388213 10.82291 2.341120 -2.765638      4.118352 0.02 
1 1 1 -25 3  23 o 3.031183 1.489588  -8.598780      4.378621 11.17389      -109.6 20.20484       18.48209 -10.31158      4.506928 11.01839 4.247272 2.926982 1.451694 8.091407       4.488512 0.00 
1 1 1 -25 3  24 o 7.624094 2.171533  9.079116       4.848227 10.50972      117.2  11.35677       7.012264 6.993248       6.710540 8.428696 2.661970 7.071873 2.594220 1.356823       3.716997 0.02 
1 1 1 -25 3  25 o 17.74901 1.390294  46.11098       6.839339 6.833901      -94.4  49.19541       9.808982 43.19269       9.541150 17.92205 1.992607 16.71211 2.088918 1.209932       2.886878 0.03 
1 1 1 -25 3  26 o 9.359296 2.315931  14.42238       6.022604 2.720203      -156.2 17.99518       8.717801 11.16042       8.329926 10.07091 2.925528 8.153455 2.903810 1.917451       4.121993 0.01 
1 1 1 -25 3  27 o 11.92101 2.255457  23.35164       7.236983 9.340293      -37.3  18.74868       10.33244 27.78437       10.13957 9.862132 3.241981 12.36138 2.972536 -2.499245      4.398455 0.03 
1 1 1 -25 3  28 o 10.74514 2.708188  20.96708       8.126156 4.792125      100.9  10.73410       10.54359 35.93903       12.75342 7.802111 3.144620 13.28102 3.417345 -5.478912      4.644016 0.01 
1 1 1 -25 3  29 o 5.380083 2.459654  -0.8004937     8.269995 8.717962      156.9  -8.707451      10.56330 11.72032       13.29263 5.107667 2.464811 7.856692 3.372923 -2.749024      4.177547 0.01 
1 1 1 -25 3  30 o 6.146424 2.753145  3.298782       9.748409 4.846521      -41.9  7.063655       10.48012 -20.87324      26.55508 6.795403 2.956037 6.572213 3.299356 0.2231898      4.429888 0.01 
1 1 1 -25 4  1  o 62.80019 1.508582  553.7372       26.46919 14.61605      96.3   566.9731       38.50084 541.8742       36.44952 63.33647 2.178977 61.93977 2.109335 1.396702       3.032695 0.05 
1 1 1 -25 4  2  o 20.43904 2.182787  59.61111       12.27201 28.18666      42.5   73.18468       18.20384 48.30323       16.61524 22.49090 2.969457 18.09036 3.412465 4.400545       4.523560 0.03 
1 1 1 -25 4  3  o 35.37963 1.921798  176.7617       18.92510 47.80671      -168.2 179.3800       26.97503 174.2238       26.55812 35.44537 2.745286 34.92983 2.743385 0.5155449      3.881077 0.10 
1 1 1 -25 4  4  o 33.97993 1.637653  162.6022       15.50154 28.33993      129.0  164.4068       22.56374 160.9892       21.33297 34.01577 2.389414 33.68406 2.280255 0.3317146      3.302856 0.06 
1 1 1 -25 4  5  o 43.67299 1.515721  268.0960       18.46649 23.83178      -89.2  273.7084       27.26056 263.3366       25.10368 43.97291 2.226148 43.16390 2.087834 0.8090096      3.052013 0.07 
1 1 1 -25 4  6  o 53.78260 1.463319  406.3009       21.96787 19.44679      111.9  418.6273       32.22194 395.5955       30.02844 54.42958 2.122948 52.93368 2.034225 1.495907       2.940235 0.07 
1 1 1 -25 4  7  o 32.15462 1.636288  145.6941       14.65156 43.31741      66.8   127.2153       20.91029 163.5167       20.53566 29.85519 2.530676 33.96062 2.175769 -4.105433      3.337408 0.10 
1 1 1 -25 4  8  o 48.12216 1.758043  326.3344       23.59689 38.83980      -106.3 305.7462       47.48085 333.0873       27.19276 45.88029 3.736410 48.55399 2.008892 -2.673702      4.242217 0.14 
1 1 1 -25 4  9  o 32.66467 2.023486  151.1630       18.37603 19.26214      29.4   183.6005       39.30424 142.0892       20.78794 35.31909 4.056642 31.58174 2.373304 3.737354       4.699885 0.05 
1 1 1 -25 4  10 o 30.11431 1.682943  128.0455       14.10334 24.22125      -139.7 114.1561       20.45596 140.6293       19.47076 28.20926 2.625625 31.44124 2.231016 -3.231976      3.445481 0.06 
1 1 1 -25 4  11 o 4.968857 2.382100  -13.27617      9.496605 26.56930      -73.2  -15.62944      14.23062 -11.38672      12.75128 6.404167 3.025806 6.323760 2.948073 0.8040667E-01  4.224528 0.01 
1 1 1 -25 4  12 o 17.21753 2.387198  42.91012       11.17484 22.67790      65.1   52.42265       16.98320 35.64700       14.83998 18.78463 3.359304 15.38624 3.527601 3.398396       4.871231 0.04 
1 1 1 -25 4  13 o 21.82108 2.458361  68.71371       14.72710 8.537670      144.2  86.93046       21.38099 52.26904       20.31445 24.32076 3.226079 18.50213 4.043059 5.818628       5.172418 0.02 
1 1 1 -25 4  14 o 15.54376 2.503583  35.37468       10.50325 20.40993      -52.5  27.99268       15.77107 41.25849       14.08004 13.57869 3.932047 16.62288 3.146906 -3.044189      5.036269 0.03 
1 1 1 -25 4  15 f 18.50288 2.197765  49.46608       11.13969 1.996567      9.7    44.96684       16.35773 53.35730       15.21236 17.20727 3.521264 18.98436 2.964959 -1.777090      4.603291 0.00 
1 1 1 -25 4  16 o 12.00058 3.011854  21.80505       10.08117 17.01048      151.1  11.35455       14.88579 30.65897       13.70158 9.999131 3.822552 14.13002 3.491240 -4.130888      5.176935 0.02 
1 1 1 -25 4  17 o 21.09457 1.871905  63.87357       10.91785 19.78984      -56.3  50.31478       15.77994 76.32437       15.12145 18.22105 3.217312 22.88702 2.400472 -4.665966      4.014145 0.05 
1 1 1 -25 4  18 o 25.11561 1.932865  90.81754       13.45875 12.28572      -149.0 93.47953       16.88904 86.18566       22.27824 25.27384 2.421368 23.71392 3.464810 1.559912       4.227047 0.04 
1 1 1 -25 4  19 o 31.14461 1.735832  139.1088       15.04456 2.470901      -18.7  144.6040       28.43620 136.9728       17.72906 30.69702 3.371020 30.73322 2.076946 -0.3619766E-01 3.959479 0.01 
1 1 1 -25 4  20 o 8.603137 2.981579  10.54058       8.740713 10.29631      20.7   24.94343       13.24086 -0.5833160     11.63645 12.42643 3.604172 7.068343 3.094009 5.358092       4.750047 0.01 
1 1 1 -25 4  21 o 23.48480 1.712180  79.98148       11.15715 25.97318      39.5   88.99929       16.76635 72.81451       14.94707 24.28978 2.506567 21.96942 2.478360 2.320364       3.524933 0.10 
1 1 1 -25 4  22 f 19.37569 1.604081  54.57108       8.605746 26.79779      -152.2 71.38533       23.61477 51.99613       9.241230 20.00265 4.349776 18.82709 1.777911 1.175560       4.699098 0.10 
1 1 1 -25 4  23 f 6.923554 2.492609  6.633061       6.155433 14.32738      20.0   -0.5396260     12.70117 8.834856       7.037061 7.125186 3.170297 7.717576 2.675244 -0.5923896     4.148218 0.02 
1 1 1 -25 4  24 o 9.893435 1.944965  15.05888       5.184396 3.633046      -149.4 20.75774       7.455112 9.721956       7.214494 11.41077 2.413922 7.913283 2.710167 3.497486       3.629328 0.01 
1 1 1 -25 4  25 o 11.06684 1.939101  18.95487       5.777218 15.03946      -102.1 25.54214       8.289986 12.73497       8.055500 12.55337 2.451628 8.714516 2.862453 3.838856       3.768835 0.04 
1 1 1 -25 4  26 o 6.158997 2.371026  5.014312       5.754419 10.38380      80.4   7.160571       8.154836 2.885708       8.121224 7.123706 2.799754 6.218419 2.652175 0.9052868      3.856508 0.01 
1 1 1 -25 4  27 o 10.20030 2.630919  18.25446       7.546718 12.19505      87.6   15.18354       10.10876 22.12096       11.34288 8.956442 3.197881 10.51403 3.392725 -1.557584      4.662299 0.03 
1 1 1 -25 4  28 o 17.60804 1.921166  49.42548       9.298059 10.63595      -100.8 58.47629       13.74262 41.78452       12.62699 17.97729 2.829530 14.72491 3.163625 3.252379       4.244380 0.05 
1 1 1 -25 4  29 o 5.063652 2.356360  -2.695356      8.088152 1.140949      -174.3 -13.95783      10.08108 17.65181       13.55009 4.564433 2.246438 8.734506 3.548755 -4.170073      4.200017 0.00 
1 1 1 -25 4  30 o 6.199090 2.876258  1.263433       11.91468 1.714349      -38.9  -11.56908      24.63843 5.180284       13.61212 6.726238 3.345809 6.812577 3.129814 -0.8633852E-01 4.581503 0.00 
1 1 1 -25 5  1  o 11.37898 3.391163  18.84731       11.58826 55.10831      -146.6 3.605551       17.11853 31.73993       15.74416 9.423362 3.924713 14.56084 3.822343 -5.137483      5.478474 0.04 
1 1 1 -25 5  2  o 50.34909 1.530896  356.3480       21.51015 57.73676      68.1   391.4470       32.23432 328.1716       28.88106 52.60180 2.198190 48.16835 2.151484 4.433449       3.075861 0.16 
1 1 1 -25 5  3  o 44.77943 1.531129  281.9250       19.12766 8.376481      69.4   270.3796       27.86508 292.2128       26.30360 43.67770 2.291456 45.46896 2.076045 -1.791260      3.092043 0.02 
1 1 1 -25 5  4  o 40.01810 1.721710  225.6249       19.20481 6.148310      -152.0 202.4930       25.02498 258.7671       29.95426 37.75794 2.384395 42.66074 2.524442 -4.902798      3.472484 0.02 
1 1 1 -25 5  5  o 39.52334 1.537817  219.7260       16.94883 24.47435      -176.5 226.5239       25.12661 214.0508       22.95838 39.97387 2.259009 38.88816 2.121097 1.085712       3.098737 0.06 
1 1 1 -25 5  6  o 88.36735 1.519536  1096.728       37.51574 6.524606      -76.9  1065.108       53.26201 1127.862       52.85091 86.80360 2.197954 89.38802 2.116227 -2.584427      3.051134 0.04 
1 1 1 -25 5  7  o 61.79498 1.725275  537.6729       29.75754 12.26697      -3.7   566.6274       36.73344 482.3953       50.75481 63.32645 2.079001 57.99891 3.143933 5.327549       3.769159 0.05 
1 1 1 -25 5  8  o 28.19228 1.742382  112.2937       13.65706 24.53247      -15.2  95.27954       19.98487 127.2007       18.70645 25.71360 2.828464 29.90317 2.255679 -4.189569      3.617775 0.05 
1 1 1 -25 5  9  o 16.11628 3.155943  38.43762       13.70163 39.27537      -168.0 12.16110       32.97861 43.91964       15.06325 13.32800 5.489506 17.23057 3.248117 -3.902574      6.378474 0.05 
1 1 1 -25 5  10 o 28.94503 2.063366  119.0218       16.57691 10.78325      -43.9  131.1596       37.09179 115.9925       18.53047 29.45827 4.661682 28.50251 2.347778 0.9557610      5.219515 0.03 
1 1 1 -25 5  11 o 18.87176 2.210476  51.14551       11.43431 28.02984      79.5   61.57605       17.72890 43.71663       14.96203 20.45535 3.207536 17.16054 3.239396 3.294815       4.558725 0.05 
1 1 1 -25 5  12 o 5.639071 2.606696  -7.549508      9.650965 15.40224      -83.7  -8.647212      16.86968 -7.015457      11.76672 7.826858 3.552870 6.461039 2.946226 1.365819       4.615532 0.01 
1 1 1 -25 5  13 o 8.632908 3.161985  8.924288       9.963271 27.78560      74.7   -2.438900      14.59938 18.82976       13.63082 7.886833 3.458578 11.44425 3.721299 -3.557415      5.080337 0.02 
1 1 1 -25 5  14 o 23.69223 2.149303  80.49815       14.07239 7.586445      -137.5 92.50304       18.08341 62.06590       22.40736 25.26689 2.598646 20.08123 4.131737 5.185656       4.881005 0.02 
1 1 1 -25 5  15 o 28.14494 1.666229  112.4317       13.04362 9.387268      140.1  122.9638       19.12641 103.2747       17.83422 29.21142 2.363701 26.73783 2.413306 2.473583       3.378036 0.03 
1 1 1 -25 5  16 f 19.80807 2.034022  56.53261       11.09688 20.20063      -42.7  43.17323       15.73110 69.76456       15.65589 16.79638 3.467188 21.82305 2.620073 -5.026667      4.345822 0.05 
1 1 1 -25 5  17 o 15.73176 2.884343  37.28105       12.21050 16.41670      -16.8  36.21947       15.31966 39.13016       20.21885 15.22250 3.649453 15.57544 4.434032 -0.3529425     5.742747 0.03 
1 1 1 -25 5  18 o 7.542090 2.935092  5.802801       8.889554 25.27405      -152.4 -12.14421      12.97656 21.67272       12.20256 6.203484 2.918188 11.81316 3.469542 -5.609680      4.533602 0.02 
1 1 1 -25 5  19 o 23.76907 1.686553  81.14930       11.12739 25.37574      44.7   62.89399       16.17186 97.56310       15.33451 20.34835 2.928843 25.86418 2.141244 -5.515829      3.628092 0.08 
1 1 1 -25 5  20 o 12.14383 3.065743  23.31592       10.40137 16.08359      51.8   32.65621       21.66310 20.51750       11.85760 13.78957 4.696903 11.34154 3.441754 2.448033       5.822935 0.03 
1 1 1 -25 5  21 o 11.26485 2.211379  19.30121       6.711271 2.574265      -163.9 18.02394       19.74936 19.46796       7.135932 11.10150 4.358846 11.26393 2.343899 -0.1624279     4.949081 0.00 
1 1 1 -25 5  22 o 8.395923 2.384406  10.93437       5.853847 10.38473      -127.0 3.271689       14.28295 12.48138       6.417612 8.065899 3.479860 8.931491 2.482568 -0.8655920     4.274642 0.02 
1 1 1 -25 5  23 o 11.91163 2.156766  21.83097       6.913508 10.25099      178.6  11.33248       14.98425 24.67026       7.792502 9.235056 3.739245 12.60686 2.296978 -3.371807      4.388402 0.02 
1 1 1 -25 5  24 o 8.106767 3.238970  8.699727       11.08358 3.636173      90.0   19.99859       13.95060 -10.63905      18.25115 10.53926 3.757420 7.184357 3.403994 3.354903       5.070047 0.01 
1 1 1 -25 5  25 o 25.88802 1.743201  100.6019       12.53481 3.716059      -64.2  100.8479       18.59494 100.3971       16.97009 24.72146 2.738063 25.03271 2.458079 -0.3112469     3.679558 0.02 
1 1 1 -25 5  26 o 17.11987 3.744534  57.41671       17.41086 8.007558      75.2   57.41671       17.41086 0.000000       0.000000 17.11987 3.744534 ?        ?        ?              ?        0.03 
1 1 1 -25 5  27 o 11.45091 2.404475  22.19335       7.447266 4.758655      169.7  15.71549       10.65693 28.37617       10.41141 9.007458 3.274659 12.34914 3.038656 -3.341682      4.467306 0.01 
1 1 1 -25 5  28 o 8.563188 2.935478  14.05701       8.464413 9.473451      -26.6  17.21227       10.67700 8.719313       13.88701 9.120689 3.282938 7.640332 3.361060 1.480357       4.698341 0.02 
1 1 1 -25 5  29 o 8.563119 3.566644  17.16304       14.13864 5.397584      60.8   0.000000       0.000000 17.16304       14.13864 ?        ?        8.563119 3.566644 ?              ?        0.01 
1 1 1 -25 5  30 o 4.526818 2.192588  -8.148953      8.553189 6.547631      -135.3 -14.69734      10.91355 2.277062       13.77077 4.648099 2.296966 6.513012 3.045295 -1.864913      3.814430 0.01 
1 1 1 -25 6  1  o 18.45216 3.180793  50.05043       15.80611 35.21095      61.5   39.70308       47.99354 51.30928       16.74000 17.85616 6.854281 18.64608 3.335818 -0.7899151     7.622917 0.04 
1 1 1 -25 6  2  o 23.80216 2.023491  80.48811       13.32895 44.10370      -96.9  84.39526       19.86953 77.29131       17.97282 24.14096 3.011221 23.13365 2.840282 1.007315       4.139403 0.06 
1 1 1 -25 6  3  o 34.66751 1.676311  169.4040       16.18821 33.13301      73.9   183.7348       24.68374 158.5884       21.44381 35.92321 2.474494 33.40392 2.311967 2.519291       3.386489 0.07 
1 1 1 -25 6  4  o 63.88288 1.466698  573.0372       26.17797 27.51275      19.6   565.2953       38.18251 579.9041       35.95986 63.22340 2.164796 64.08960 2.010746 -0.8661995     2.954563 0.11 
1 1 1 -25 6  5  o 36.44106 1.783742  187.3759       18.10558 32.81522      -149.7 186.8075       24.00134 188.1265       27.58043 36.24453 2.383411 36.27026 2.742005 -0.2573013E-01 3.633076 0.08 
1 1 1 -25 6  6  o 13.05784 3.659602  25.32566       13.88391 18.42449      -7.9   33.87110       16.02491 -0.3985586     27.80350 15.01914 3.812794 11.21413 4.846685 3.805011       6.166665 0.02 
1 1 1 -25 6  7  f 37.26307 1.553344  195.5005       16.13629 35.42804      -22.0  180.4977       23.67736 208.5117       22.04978 35.60876 2.393847 38.37223 2.064325 -2.763470      3.161003 0.10 
1 1 1 -25 6  8  o 42.68939 1.489364  256.3875       17.73641 34.62477      171.2  252.8631       26.19864 259.3697       24.09887 42.21036 2.229418 42.81102 2.020494 -0.6006584     3.008770 0.11 
1 1 1 -25 6  9  o 63.19914 1.421558  561.1273       25.10074 11.87572      -33.0  549.2488       36.44658 571.8447       34.61948 62.28622 2.097364 63.61284 1.950196 -1.326618      2.863949 0.06 
1 1 1 -25 6  10 o 55.73862 1.945522  439.4397       30.25080 8.648902      131.1  0.000000       0.000000 439.4397       30.25080 ?        ?        55.73862 1.945522 ?              ?        0.04 
1 1 1 -25 6  11 o 13.78622 3.397389  28.58761       13.00013 21.60066      -86.2  9.105545       33.68626 31.99688       14.09177 13.01005 5.467990 14.56906 3.504848 -1.559011      6.494834 0.03 
1 1 1 -25 6  12 o 26.30849 1.752356  98.14995       12.80697 4.892570      130.3  106.3715       19.17899 91.53371       17.20496 27.17239 2.556345 25.21457 2.474073 1.957821       3.557519 0.01 
1 1 1 -25 6  13 o 27.84031 1.734469  109.9423       13.42421 14.28611      20.4   93.36513       20.19669 123.0623       17.96762 25.29177 2.911226 29.32687 2.209116 -4.035103      3.654508 0.04 
1 1 1 -25 6  14 o 51.90808 1.397409  379.8219       20.24762 16.52271      178.0  384.5060       29.94764 375.8778       27.48015 51.95089 2.067411 51.43465 1.915631 0.5162315      2.818481 0.09 
1 1 1 -25 6  15 o 24.26252 1.786539  83.92844       12.02549 4.749094      -128.3 79.01366       17.51550 88.31084       16.53964 23.21806 2.753695 24.68525 2.429612 -1.467188      3.672309 0.01 
1 1 1 -25 6  16 o 32.91269 2.263931  156.2834       20.69111 4.695574      -152.1 156.2834       20.69111 0.000000       0.000000 32.91269 2.263931 ?        ?        ?              ?        0.02 
1 1 1 -25 6  17 o 12.82647 2.777284  24.94984       9.663816 12.01381      -98.2  11.83842       14.13101 36.46923       13.24534 9.858297 3.734875 15.42100 3.179925 -5.562700      4.905223 0.02 
1 1 1 -25 6  18 o 18.09631 2.101151  47.80956       10.42601 15.79197      128.5  41.65336       15.53346 52.85673       14.06489 16.27579 3.518668 18.76028 2.766321 -2.484488      4.475886 0.04 
1 1 1 -25 6  19 o 14.72021 2.451330  32.57751       9.727154 8.678048      38.0   38.38372       14.85625 28.22057       12.86926 15.49942 3.512239 13.29246 3.439281 2.206962       4.915738 0.02 
1 1 1 -25 6  20 o 7.306163 2.957980  4.643318       9.375915 10.98435      -66.3  -17.55606      17.15847 14.09343       11.19506 6.805858 3.246164 9.711000 3.373835 -2.905142      4.681916 0.01 
1 1 1 -25 6  21 o 17.45329 1.701309  44.45067       8.190865 17.02699      -92.2  41.57460       23.90696 44.83318       8.718544 14.81247 4.933802 17.47992 1.811455 -2.667442      5.255832 0.05 
1 1 1 -25 6  22 o 12.35740 2.029063  23.06966       6.762482 17.32825      121.8  17.09117       15.13617 24.56063       7.558839 10.38178 3.879918 12.67230 2.215581 -2.290511      4.467948 0.04 
1 1 1 -25 6  23 o 5.097834 2.191957  0.4236815      5.630456 22.12618      -90.7  25.83186       14.61837 -4.002219      6.101171 11.94791 3.851218 4.481759 2.072025 7.466147       4.373233 0.02 
1 1 1 -25 6  24 o 5.078075 2.216424  -0.2436713E-01 5.934083 16.87947      72.8   16.50352       14.66374 -3.261092      6.489169 9.813418 3.783078 4.722588 2.166436 5.090830       4.359487 0.02 
1 1 1 -25 6  25 o 22.40810 2.097021  78.11794       12.97610 7.280481      130.0  78.11794       12.97610 0.000000       0.000000 22.40810 2.097021 ?        ?        ?              ?        0.04 
1 1 1 -25 6  26 o 9.209661 2.499927  14.43463       6.596009 10.77144      -72.1  17.81512       9.436931 11.20561       9.223076 9.828404 3.085937 8.123775 3.030145 1.704629       4.324903 0.02 
1 1 1 -25 6  27 o 5.982691 2.563283  2.961406       7.648610 13.30579      20.8   2.542588       9.884509 3.586407       12.07485 6.386322 2.821430 6.912390 3.082391 -0.5260677     4.178709 0.02 
1 1 1 -25 6  28 o 13.62983 3.355981  37.89719       12.69326 10.15086      -174.0 52.51730       24.64379 32.61797       14.80870 12.29822 4.856707 11.63542 3.883271 0.6627951      6.218311 0.04 
1 1 1 -25 6  29 o 10.33065 2.964622  21.58290       9.003249 1.067778      88.4   22.58441       11.46312 19.97041       14.54540 9.890755 3.415130 8.902053 3.653893 0.9887018      5.001405 0.00 
1 1 1 -25 6  30 o 6.912337 3.059486  7.672058       11.67502 2.230228      151.0  5.373993       12.95132 17.63817       26.97092 6.728146 3.076757 8.052246 3.898560 -1.324100      4.966408 0.00 
1 1 1 -25 7  1  f 37.84826 1.650786  201.9582       17.41413 45.59558      121.5  202.8000       25.46255 201.2184       23.86919 37.72803 2.428509 37.62306 2.281492 0.1049728      3.332095 0.11 
1 1 1 -25 7  2  o 16.59404 3.385404  40.95628       15.16323 51.52989      -38.7  29.02774       44.05309 42.55946       16.15008 16.39790 6.487891 16.88595 3.536744 -0.4880486     7.389268 0.05 
1 1 1 -25 7  3  o 41.89111 1.562883  247.0197       18.25985 25.94398      -54.9  269.0217       27.57180 229.8307       24.37020 43.53839 2.274524 40.26117 2.174586 3.277222       3.146790 0.07 
1 1 1 -25 7  4  o 30.00169 1.743309  127.1329       14.54977 34.05872      150.5  139.6359       22.05434 117.4976       19.36076 31.25948 2.547296 28.68579 2.438809 2.573694       3.526543 0.07 
1 1 1 -25 7  5  o 30.43805 1.759665  130.8857       14.90055 17.03662      125.4  137.9423       22.07319 124.9778       20.19674 31.05960 2.566544 29.58091 2.466178 1.478691       3.559380 0.03 
1 1 1 -25 7  6  o 84.21830 1.506893  996.7768       35.45681 23.23767      1.4    987.7993       51.42997 1004.909       48.94899 83.52544 2.205804 84.33442 2.077438 -0.8089752     3.030069 0.14 
1 1 1 -25 7  7  o 46.91425 1.678718  310.2192       21.96811 24.22541      -145.5 298.9047       28.57810 326.5621       34.34640 45.89180 2.235611 47.85040 2.578648 -1.958603      3.412827 0.09 
1 1 1 -25 7  8  o 29.60767 1.700974  123.8666       14.01139 19.80153      -165.7 108.4195       20.64531 137.0569       19.07760 27.44209 2.728855 31.03042 2.215088 -3.588335      3.514721 0.05 
1 1 1 -25 7  9  o 8.454302 3.245536  7.194861       10.76108 35.80421      106.7  17.48922       18.29604 1.750127       13.30595 11.78383 4.289711 8.144700 3.430630 3.639130       5.492799 0.02 
1 1 1 -25 7  10 o 49.56227 1.430277  345.6839       19.78462 32.21808      -114.7 321.8696       29.28934 365.6688       26.83132 47.58075 2.209300 50.83734 1.892375 -3.256588      2.908967 0.14 
1 1 1 -25 7  11 o 36.64603 1.531461  189.4434       15.64535 36.69455      38.5   199.6801       23.85808 181.7201       20.72334 37.40211 2.294157 35.74160 2.084315 1.660503       3.099601 0.12 
1 1 1 -25 7  12 o 6.432461 2.937256  -7.092683      11.74744 21.41152      -140.2 7.999817       31.28252 -9.570455      12.67511 12.44334 5.251747 6.461496 2.987025 5.981840       6.041785 0.01 
1 1 1 -25 7  13 o 20.38607 2.545409  60.44578       14.18277 3.947517      -59.9  -10.71544      33.08732 76.46394       15.69807 11.06978 5.005230 22.98182 2.484283 -11.91205      5.587843 0.01 
1 1 1 -25 7  14 o 6.790194 2.883228  0.7533738      9.524178 6.307339      92.4   3.790524       14.84673 -1.370503      12.41545 8.764402 3.653019 7.360299 3.209364 1.404103       4.862568 0.00 
1 1 1 -25 7  15 o 10.96895 3.444533  17.86856       11.75715 12.98764      -91.3  5.920356       14.79209 38.36627       19.37452 9.042283 3.695023 15.56964 4.308129 -6.527358      5.675665 0.02 
1 1 1 -25 7  16 o 8.407185 3.104448  8.650940       9.635973 16.24072      -156.6 15.23672       14.81948 3.827027       12.68320 10.63993 3.862545 8.167662 3.387986 2.472271       5.137870 0.02 
1 1 1 -25 7  17 o 7.185619 3.044348  1.557278       10.57848 9.995069      19.1   7.986377       13.35664 -9.262142      17.32704 8.986307 3.567013 7.704669 3.536525 1.281638       5.023006 0.01 
1 1 1 -25 7  18 o 5.833379 2.622265  -3.369052      8.930913 5.174043      -34.0  -7.693492      13.86665 -0.3036959     11.67474 6.884398 3.161385 7.171160 3.119725 -0.2867613     4.441513 0.00 
1 1 1 -25 7  19 o 10.46369 3.244616  17.04505       10.46703 22.67682      -104.3 18.37914       19.20405 16.48124       12.48441 11.36123 4.342116 10.42440 3.565284 0.9368343      5.618294 0.04 
1 1 1 -25 7  20 o 14.79702 1.740756  32.01383       7.059013 2.337358      -74.9  14.86268       15.00876 36.88540       7.998948 10.19400 3.852046 15.85649 1.839676 -5.662496      4.268801 0.01 
1 1 1 -25 7  21 o 19.19484 2.001243  54.63693       10.57491 1.781426      166.5  65.49181       16.76617 47.46585       13.62741 20.31505 3.047899 17.33581 2.917042 2.979237       4.218866 0.01 
1 1 1 -25 7  22 o 27.35106 1.460718  108.1742       11.12175 12.60020      146.1  75.33846       27.33506 114.6882       12.17505 19.46853 4.999735 28.10036 1.556857 -8.631836      5.236522 0.07 
1 1 1 -25 7  23 o 12.60683 2.140776  24.53392       7.270888 16.23271      55.3   29.04790       15.36190 23.23077       8.253952 12.48152 3.939751 12.04163 2.533753 0.4398870      4.684180 0.04 
1 1 1 -25 7  24 o 5.546168 2.325976  1.971220       6.075125 0.7816729     67.7   -2.373996      14.25640 2.935340       6.715365 7.036537 3.221650 5.962701 2.468573 1.073836       4.058680 0.00 
1 1 1 -25 7  25 o 16.83397 1.567838  42.35996       7.289144 3.914033      165.0  43.79247       10.36452 40.95807       10.25319 16.52343 2.307996 15.91173 2.379326 0.6116953      3.314820 0.02 
1 1 1 -25 7  26 o 17.88862 2.086799  50.81542       10.23396 9.138873      -100.4 50.90622       11.45007 50.45480       22.81893 17.58931 2.391874 13.72491 4.813546 3.864400       5.375062 0.04 
1 1 1 -25 7  27 o 8.342978 2.989870  13.00629       8.844936 4.545166      47.7   19.85256       12.48393 6.105569       12.53347 9.632573 3.537579 7.264833 3.194568 2.367740       4.766522 0.01 
1 1 1 -25 7  28 o 8.810739 2.964049  15.29849       8.625793 4.687033      -129.3 24.46276       11.13651 1.556161       13.63736 10.69872 3.351343 6.704360 3.098957 3.994365       4.564541 0.01 
1 1 1 -25 7  29 o 5.985768 2.767688  0.3531097      10.89040 6.738440      24.1   1.958537       12.14465 -6.237145      24.60600 6.358248 2.933801 7.023047 3.466579 -0.6647992     4.541405 0.01 
1 1 1 -25 8  1  o 34.79886 1.699130  170.9799       16.46977 40.54690      -42.1  174.9886       24.03711 167.4326       22.61173 35.00006 2.474061 34.26169 2.376923 0.7383728      3.430852 0.09 
1 1 1 -25 8  2  o 22.89472 2.046310  74.66668       12.95149 32.08268      -173.9 80.03378       19.46934 70.40627       17.34629 23.44764 3.043705 22.01475 2.889932 1.432896       4.197124 0.05 
1 1 1 -25 8  3  o 7.339714 3.248853  -3.724492      13.16704 25.47559      57.9   -8.150224      15.27768 9.055892       25.96192 7.452582 3.382223 11.84414 4.873686 -4.391562      5.932306 0.01 
1 1 1 -25 8  4  o 36.82798 1.969132  192.0399       20.18746 13.13477      -91.8  236.4233       50.85669 183.7385       21.99450 39.72901 4.670861 35.96103 2.199652 3.767986       5.162888 0.03 
1 1 1 -25 8  5  o 27.11249 1.862577  104.1567       14.02323 27.71190      77.7   101.2626       20.95901 106.5024       18.86893 26.47363 2.880019 27.26468 2.505034 -0.7910538     3.817028 0.05 
1 1 1 -25 8  6  o 28.89901 1.754559  118.1133       14.09973 21.41023      -179.5 125.9397       21.78893 112.4751       18.49385 29.61535 2.661712 28.05268 2.382126 1.562670       3.572007 0.04 
1 1 1 -25 8  7  o 50.63649 1.459769  360.7328       20.63028 35.50793      -70.1  338.7763       30.72637 378.7557       27.83820 48.82920 2.258389 51.75193 1.928698 -2.922733      2.969882 0.13 
1 1 1 -25 8  8  o 40.24313 1.892646  229.2213       21.22040 17.79411      73.0   224.5831       30.52594 233.5588       29.51969 39.53661 2.781241 40.38063 2.630868 -0.8440170     3.828415 0.06 
1 1 1 -25 8  9  o 31.35332 1.643841  138.8995       14.34942 12.28210      -142.5 139.1180       22.57096 138.7513       18.58980 31.10930 2.621225 31.21309 2.144741 -0.1037865     3.386847 0.03 
1 1 1 -25 8  10 o 49.42094 1.430808  343.8946       19.73539 7.838745      88.2   358.9219       29.98561 332.4105       26.21333 50.24799 2.140819 48.42827 1.941303 1.819717       2.889941 0.03 
1 1 1 -25 8  11 f 30.34129 1.646191  130.2697       13.90258 16.18120      67.9   111.0617       20.97469 145.3213       18.56714 27.68536 2.747881 31.92867 2.092929 -4.243309      3.454157 0.04 
1 1 1 -25 8  12 o 19.46916 2.155467  54.56382       11.52848 20.85543      -63.2  50.15824       17.45668 57.97143       15.35270 18.21335 3.558182 19.86698 2.847218 -1.653627      4.557117 0.04 
1 1 1 -25 8  13 o 28.28038 2.657876  116.1570       20.75438 37.21294      -134.0 140.2880       36.77798 104.8818       25.13979 30.11111 4.510356 26.50537 3.478707 3.605732       5.696026 0.11 
1 1 1 -25 8  14 o 10.41879 3.440500  15.61413       11.63187 22.08626      88.9   14.88436       31.48060 15.72951       12.51770 12.94923 5.351386 10.53786 3.570626 2.411365       6.433249 0.02 
1 1 1 -25 8  15 o 10.50375 3.121614  16.57766       9.830047 7.096048      -92.8  0.2364949      15.30062 28.06334       12.82762 8.313227 3.594180 13.48308 3.404987 -5.169851      4.950966 0.01 
1 1 1 -25 8  16 o 13.37606 2.772719  27.08896       10.02145 15.51015      56.3   35.57030       15.12919 20.45844       13.37696 15.05114 3.638375 11.58959 3.678703 3.461546       5.174034 0.03 
1 1 1 -25 8  17 o 6.893963 2.918557  1.475108       9.709993 7.105599      -85.8  22.07636       16.26352 -9.935956      12.10405 12.00237 4.069924 6.133512 2.863651 5.868853       4.976422 0.01 
1 1 1 -25 8  18 o 7.721137 3.130313  4.993392       10.51684 7.501350      10.5   13.69948       14.00249 -6.273430      15.92921 10.04138 3.735904 7.557294 3.439079 2.484085       5.077819 0.01 
1 1 1 -25 8  19 o 11.40702 2.944893  20.49660       9.449507 5.558764      15.0   22.17113       14.82216 19.34996       12.26525 11.71843 3.884307 11.03437 3.524809 0.6840553      5.245200 0.01 
1 1 1 -25 8  20 f 9.599871 2.387642  14.25847       6.377277 17.83965      145.1  8.091152       15.35070 15.54491       7.010916 9.057647 3.739407 9.990202 2.514151 -0.9325552     4.506009 0.03 
1 1 1 -25 8  21 o 10.20604 2.346196  16.19332       6.549939 15.91091      -75.4  -10.49841      15.34441 22.14048       7.242968 6.795643 3.189348 12.02355 2.238471 -5.227911      3.896498 0.03 
1 1 1 -25 8  22 o 29.36230 1.352077  124.2395       11.06204 20.82776      32.1   119.9387       20.57882 125.9873       13.11857 27.62999 2.700234 29.38697 1.603874 -1.756977      3.140649 0.12 
1 1 1 -25 8  23 o 4.656497 2.090337  -1.666395      5.653382 24.21561      171.0  -13.82996      14.74789 0.4288814      6.120967 6.192344 2.968614 5.256986 2.273062 0.9353580      3.738914 0.02 
1 1 1 -25 8  24 f 7.864462 2.644658  9.976961       6.867041 14.66551      -25.5  13.76009       15.91179 9.111073       7.612454 9.263566 3.814027 7.660281 2.770093 1.603285       4.713832 0.02 
1 1 1 -25 8  25 o 15.03961 1.853120  34.84919       7.622184 1.273912      81.6   31.92751       10.14376 38.63823       11.55176 13.66252 2.752650 14.94781 2.870367 -1.285282      3.976944 0.00 
1 1 1 -25 8  26 o 9.865271 2.817024  17.59703       8.148691 5.348748      95.2   20.19201       11.12316 14.59111       11.97153 10.07928 3.365563 8.784358 3.409569 1.294921       4.790843 0.01 
1 1 1 -25 8  27 o 13.24343 2.922463  32.55432       10.52312 13.12466      -81.9  35.53688       11.70271 19.95657       24.05126 13.57247 3.147411 9.151174 4.187820 4.421300       5.238706 0.05 
1 1 1 -25 8  28 o 16.60907 2.206422  46.49119       9.985662 6.075070      99.1   56.74273       12.83963 30.79925       15.88534 17.69085 2.681694 10.75120 3.983080 6.939650       4.801709 0.03 
1 1 1 -25 8  29 o 7.689686 3.205561  12.25431       11.43488 6.170512      -56.2  13.65405       12.68598 6.189403       26.40661 7.901915 3.340171 7.621548 3.727229 0.2803669      5.004896 0.01 
1 1 1 -25 9  1  o 24.74486 2.019837  87.20019       13.84270 18.70739      72.1   114.1540       20.58599 64.95328       18.70236 28.15735 2.647870 20.97532 3.300277 7.182032       4.231198 0.03 
1 1 1 -25 9  2  o 50.87397 1.845332  365.8460       26.18551 30.99595      174.6  379.5451       31.81283 337.0656       46.11102 51.68897 2.207980 48.12711 3.452221 3.561855       4.097928 0.10 
1 1 1 -25 9  3  o 27.21250 1.892735  105.0781       14.30058 22.20691      -72.7  119.1722       21.81094 94.45039       18.93978 28.75249 2.748529 25.58687 2.689563 3.165625       3.845538 0.04 
1 1 1 -25 9  4  o 19.98864 2.274037  57.39484       12.47412 27.20039      39.5   59.18869       18.77777 55.97794       16.68859 19.95178 3.495970 19.49055 3.173781 0.4612331      4.721726 0.04 
1 1 1 -25 9  5  o 8.218991 3.375962  3.709744       12.42829 25.26859      31.1   -6.323083      41.64316 4.690755       13.02174 12.95392 5.753474 8.540925 3.475622 4.412991       6.721786 0.01 
1 1 1 -25 9  6  o 11.38124 3.288906  19.14704       11.04438 26.23311      -97.7  56.58500       18.95724 -0.8902773E-01 13.58867 19.45175 3.621464 7.945178 3.410582 11.50657       4.974643 0.02 
1 1 1 -25 9  7  o 17.95398 2.336933  46.54716       11.44451 13.78181      114.1  68.03512       18.49319 33.20996       14.56955 21.51585 3.171395 14.83502 3.560543 6.680826       4.768145 0.02 
1 1 1 -25 9  8  o 41.13639 1.495150  238.4749       17.15531 2.392426      33.9   227.6626       26.27854 246.5053       22.64704 39.92963 2.366174 41.69785 1.949354 -1.768215      3.065740 0.01 
1 1 1 -25 9  9  o 29.04423 1.941664  119.9254       15.66546 13.86717      14.9   133.7085       21.40326 104.0225       22.99040 30.49457 2.535060 26.65970 3.147194 3.834867       4.041208 0.03 
1 1 1 -25 9  10 o 63.59119 1.428611  569.2620       25.38176 26.34464      118.5  597.8122       38.43391 547.1797       33.80116 64.83340 2.124672 62.11147 1.950237 2.721939       2.884035 0.15 
1 1 1 -25 9  11 o 16.04136 2.453567  37.60473       10.64744 27.40795      -52.2  53.65379       17.18777 27.61059       13.56337 18.91543 3.376189 13.47257 3.553063 5.442859       4.901317 0.04 
1 1 1 -25 9  12 o 39.92010 1.777757  226.1855       19.77807 15.70774      171.9  237.5413       25.88634 210.2602       30.65539 40.70497 2.285388 37.98603 2.910670 2.718937       3.700675 0.07 
1 1 1 -25 9  13 o 8.965572 3.148908  10.67035       9.767650 26.35001      120.5  12.02205       15.80448 9.834963       12.42460 10.27414 3.935987 9.259781 3.503482 1.014359       5.269382 0.02 
1 1 1 -25 9  14 o 13.92164 3.228446  29.67136       12.31287 21.52848      15.6   19.74651       35.03743 31.06974       13.15172 13.75134 5.660487 14.21132 3.364758 -0.4599781     6.585037 0.03 
1 1 1 -25 9  15 o 5.961094 2.753612  -7.632046      10.74183 1.019502      -12.7  43.46523       31.87276 -14.17958      11.40932 16.20835 5.688553 5.524265 2.638237 10.68409       6.270561 0.00 
1 1 1 -25 9  16 o 33.73557 1.667996  162.4777       15.67274 15.43318      142.4  153.2741       26.90588 167.2044       19.28173 31.97548 3.048607 34.04628 2.036360 -2.070803      3.666165 0.07 
1 1 1 -25 9  17 o 27.10824 1.723639  105.5410       12.98684 20.82131      -74.2  93.34700       19.69629 114.9197       17.27358 24.88406 2.886527 28.04323 2.222840 -3.159166      3.643220 0.08 
1 1 1 -25 9  18 o 26.93256 1.726822  104.5944       12.92533 2.268475      -153.9 87.50896       19.43554 118.1431       17.30737 23.90588 2.974044 28.36048 2.201501 -4.454596      3.700208 0.01 
1 1 1 -25 9  19 o 9.572228 3.433569  13.45203       11.66784 22.85008      128.3  12.33762       15.97625 14.72585       17.08071 9.878423 3.907510 10.39975 4.062391 -0.5213242     5.636635 0.03 
1 1 1 -25 9  20 o 11.78601 2.085112  20.98611       6.614890 3.091903      -70.7  30.45120       17.08708 19.31752       7.174298 13.15646 4.155386 11.18391 2.369770 1.972548       4.783623 0.01 
1 1 1 -25 9  21 f 13.93598 2.109135  29.42849       7.955554 8.340917      -41.0  48.44134       17.21671 24.26670       8.970711 16.70741 3.777312 12.34692 2.677749 4.360494       4.630165 0.02 
1 1 1 -25 9  22 o 17.98462 1.718697  47.87376       8.531051 13.22205      68.7   37.82887       17.96541 50.79825       9.693699 14.04312 4.231063 18.41010 1.912448 -4.366982      4.643205 0.05 
1 1 1 -25 9  23 o 20.60554 1.574808  62.65432       8.997446 7.568534      -58.1  57.62004       17.96351 64.34025       10.39542 17.74970 3.740511 20.70413 1.815462 -2.954430      4.157803 0.03 
1 1 1 -25 9  24 o 19.73038 1.821006  59.16026       9.925042 6.090309      112.9  47.27168       17.04971 65.25384       12.20642 15.43018 3.941261 20.38757 2.176576 -4.957389      4.502335 0.03 
1 1 1 -25 9  25 o 13.99528 2.190224  31.45488       8.283469 4.219038      27.9   38.09177       11.53756 24.39441       11.90003 14.74330 2.904334 11.16512 3.459180 3.578185       4.516756 0.01 
1 1 1 -25 9  26 o 15.78773 2.021920  39.84489       8.714106 6.957134      -120.9 44.58943       11.45407 33.32520       13.42694 16.03923 2.648377 12.62115 3.619933 3.418078       4.485289 0.03 
1 1 1 -25 9  27 o 9.995011 2.903105  19.11576       8.585179 5.819623      -142.0 29.18124       10.93059 2.907799       13.87045 12.11468 3.187111 6.945925 3.179254 5.168752       4.501703 0.02 
1 1 1 -25 9  28 o 7.487821 3.155819  10.34075       11.27027 3.608376      -164.8 19.42096       12.71062 -23.05032      24.37441 9.054406 3.513559 6.438737 3.222046 2.615669       4.767250 0.01 
1 1 1 -25 9  29 o 6.598511 3.040340  3.868999       12.97676 5.348855      -43.6  3.868999       12.97676 0.000000       0.000000 6.598511 3.040340 ?        ?        ?              ?        0.01 
1 1 1 -25 10 1  o 46.19219 1.736476  301.6737       22.37042 19.32678      -128.8 315.0113       29.05482 282.2566       35.05687 47.02811 2.217557 44.23161 2.852006 2.796501       3.612686 0.06 
1 1 1 -25 10 2  o 24.47305 1.981703  85.33052       13.43413 30.09820      70.3   73.85454       19.40878 95.88541       18.61360 22.40344 3.190887 25.77217 2.621495 -3.368732      4.129648 0.05 
1 1 1 -25 10 3  f 19.78840 2.231938  56.29270       12.12464 45.55178      -83.3  63.03274       18.47416 51.19289       16.06981 20.62916 3.317813 18.58181 3.211490 2.047350       4.617527 0.06 
1 1 1 -25 10 4  o 29.56433 1.748033  123.7880       14.37427 13.05110      22.7   118.7813       21.99892 127.5182       18.98831 28.66023 2.782297 29.86341 2.293361 -1.203182      3.605646 0.03 
1 1 1 -25 10 5  o 27.05424 1.860744  103.9372       13.97912 5.890668      -44.5  90.86448       23.32210 111.2674       17.46398 24.78889 3.461712 27.89114 2.260482 -3.102243      4.134396 0.01 
1 1 1 -25 10 6  o 22.19749 2.459313  71.09158       14.99649 19.45645      89.6   108.1283       43.73899 66.15771       15.96415 25.71308 6.167774 21.32121 2.743438 4.391869       6.750399 0.04 
1 1 1 -25 10 7  o 17.29318 2.487705  43.51482       11.67403 31.89866      -168.5 53.41025       19.05330 37.56727       14.77141 18.78600 3.761455 15.78239 3.446720 3.003612       5.101806 0.05 
1 1 1 -25 10 8  o 9.284526 3.137053  11.78485       9.661978 22.42535      149.4  10.89600       17.13586 12.19914       11.69901 10.41533 4.068809 9.700830 3.442693 0.7144995      5.329854 0.02 
1 1 1 -25 10 9  o 12.27984 2.969214  22.63290       10.07392 31.24209      16.1   18.48933       17.13525 24.82152       12.45341 11.71947 4.165731 12.81050 3.416735 -1.091025      5.387708 0.03 
1 1 1 -25 10 10 f 13.86301 2.773594  28.61990       10.36726 9.496630      -140.6 26.27339       16.32549 30.20567       13.42070 13.18674 4.045707 14.08972 3.439745 -0.9029703     5.310328 0.01 
1 1 1 -25 10 11 o 8.799647 3.720769  2.530613       15.74953 2.890053      -114.8 2.530613       15.74953 0.000000       0.000000 8.799647 3.720769 ?        ?        ?              ?        0.00 
1 1 1 -25 10 12 o 7.621951 2.981969  5.486685       9.215236 14.64496      177.6  3.291222       15.20333 6.761743       11.58619 8.751191 3.675443 8.471773 3.334882 0.2794180      4.962894 0.01 
1 1 1 -25 10 13 o 17.15899 2.253400  42.93235       10.54209 12.40944      78.3   50.81918       16.50700 37.49984       13.69988 18.27542 3.356535 15.68727 3.233326 2.588159       4.660551 0.02 
1 1 1 -25 10 14 o 13.40701 2.751918  27.11991       9.962432 18.67052      -60.4  36.07841       16.21549 21.68817       12.62646 15.12730 3.832762 11.88480 3.539305 3.242507       5.216967 0.03 
1 1 1 -25 10 15 o 16.53699 2.431064  40.47906       10.89719 9.605758      60.0   59.06764       19.33427 31.82492       13.19218 19.42558 3.697432 14.29192 3.360663 5.133654       4.996504 0.02 
1 1 1 -25 10 16 o 32.70351 1.815660  153.7134       16.52463 10.04717      60.2   146.8575       37.93793 155.3186       18.35754 29.73618 4.724270 32.76890 2.014870 -3.032721      5.135993 0.05 
1 1 1 -25 10 17 o 27.07587 1.720950  105.5394       12.95114 15.86348      -141.3 103.9714       20.23011 106.6284       16.85873 26.24891 2.801788 26.93044 2.261503 -0.6815281     3.600613 0.07 
1 1 1 -25 10 18 o 17.73879 2.301832  47.04208       11.13922 6.730505      96.3   37.53859       17.34751 53.70983       14.53065 14.86552 4.062091 18.64708 2.881921 -3.781558      4.980567 0.02 
1 1 1 -25 10 19 o 18.87829 1.565463  51.57248       8.182708 16.70518      -60.7  51.82744       18.39641 51.50960       9.136256 17.51138 3.863877 18.78129 1.761699 -1.269909      4.246543 0.06 
1 1 1 -25 10 20 o 7.010849 3.104455  -0.6678656     12.03367 13.34309      19.1   -11.57264      16.22847 12.65189       17.93567 6.917470 3.256959 9.957191 4.068804 -3.039722      5.211809 0.01 
1 1 1 -25 10 21 o 5.917577 2.403033  2.974795       6.209413 20.10539      150.1  14.35676       16.43997 1.080870       6.706157 9.886456 3.946502 5.653027 2.410518 4.233429       4.624443 0.02 
1 1 1 -25 10 22 o 25.34452 1.405546  93.34095       9.913699 22.04089      -88.4  80.79500       19.54709 97.68556       11.50286 21.78911 3.315335 25.77952 1.605018 -3.990417      3.683413 0.12 
1 1 1 -25 10 23 o 11.50422 2.453408  21.52630       7.644847 20.04987      80.0   11.27625       16.11928 24.50092       8.683568 8.959089 3.774921 12.17090 2.630514 -3.211813      4.601047 0.05 
1 1 1 -25 10 24 o 13.61730 2.532325  30.72615       9.279819 3.256890      -19.1  5.218012       16.62721 42.26618       11.18365 8.048313 3.601024 15.95413 2.598329 -7.905820      4.440573 0.01 
1 1 1 -25 10 25 o 8.182652 3.042666  11.69031       9.285542 13.60539      -116.6 5.208772       16.22146 14.84916       11.32441 7.790146 3.515122 8.899055 3.349671 -1.108909      4.855552 0.03 
1 1 1 -25 10 26 o 8.841886 2.962822  14.79732       8.619310 4.807105      80.8   27.67774       11.89291 0.5465935      12.50955 11.57650 3.431855 6.573948 3.012836 5.002549       4.566707 0.01 
1 1 1 -25 10 27 o 10.59515 3.351977  24.00288       11.11434 8.418111      169.2  22.91669       12.52863 28.01559       24.08061 10.01830 3.561930 9.559442 4.300828 0.4588623      5.584305 0.02 
1 1 1 -25 10 28 o 16.07009 3.449827  55.40487       15.02595 4.781330      15.0   55.40487       15.02595 0.000000       0.000000 16.07009 3.449827 ?        ?        ?              ?        0.03 
1 1 1 -25 11 1  o 15.48851 2.766660  35.47516       11.53289 29.01234      -21.3  35.29895       16.76231 35.63355       15.89239 15.15831 3.926743 15.26161 3.753594 -0.1032944     5.432199 0.03 
1 1 1 -25 11 2  o 17.06668 2.948775  43.13327       13.55220 13.64761      77.9   45.01009       18.36095 40.88711       20.08649 17.13579 3.920331 16.23442 4.343508 0.9013672      5.851073 0.02 
1 1 1 -25 11 3  o 26.82493 1.902858  102.4005       14.16861 11.34615      -170.3 106.0086       22.94338 100.1762       18.01398 26.89619 3.110460 26.36459 2.474480 0.5316048      3.974672 0.02 
1 1 1 -25 11 4  o 18.42381 2.351647  49.14007       11.82937 17.58109      11.8   65.51095       19.63367 39.81052       14.82162 20.93888 3.478092 16.26101 3.373102 4.677872       4.845095 0.02 
1 1 1 -25 11 5  o 26.53920 1.814357  100.0767       13.37215 13.20087      137.4  104.9438       20.81400 96.65572       17.44983 26.87121 2.814098 25.90393 2.439832 0.9672794      3.724504 0.03 
1 1 1 -25 11 6  o 19.95053 2.166218  57.24889       11.88088 29.77689      -141.9 63.31123       19.32094 53.56268       15.06602 20.55893 3.488248 19.06812 2.920896 1.490814       4.549671 0.05 
1 1 1 -25 11 7  o 23.92687 1.901988  81.63405       12.61009 6.157098      47.2   79.70314       20.52983 82.80392       15.97983 23.19698 3.257314 23.95035 2.421302 -0.7533665     4.058670 0.01 
1 1 1 -25 11 8  o 8.494191 3.287467  7.256993       11.10526 29.70816      35.0   33.74475       37.68631 4.738238       11.62128 15.81909 6.073443 8.134766 3.293277 7.684322       6.908863 0.02 
1 1 1 -25 11 9  o 27.38239 2.113413  107.4213       16.04335 5.801926      -118.1 109.5657       20.72316 104.2134       25.34607 27.42748 2.741002 26.39902 3.524441 1.028461       4.464838 0.02 
1 1 1 -25 11 10 o 9.172909 3.148004  11.47928       9.735134 9.429376      77.0   15.66857       16.78691 9.356431       11.94978 11.08469 4.096745 9.080053 3.435794 2.004635       5.346775 0.01 
1 1 1 -25 11 11 o 34.43044 1.532191  167.9101       14.70202 12.62117      -112.0 156.5452       23.18525 175.5531       19.01348 32.84643 2.546335 35.05974 1.948742 -2.213314      3.206465 0.05 
1 1 1 -25 11 12 o 31.39917 1.917039  141.0269       16.73729 19.28751      64.4   143.5809       22.56129 137.9009       24.96031 31.38190 2.596417 30.56177 2.960238 0.8201275      3.937562 0.07 
1 1 1 -25 11 13 f 23.79652 1.803150  81.11205       11.89903 16.96684      -67.5  73.19714       19.19573 86.05125       15.16385 22.01834 3.215208 24.34882 2.254658 -2.330486      3.926964 0.05 
1 1 1 -25 11 14 o 27.31259 1.687187  106.6125       12.81185 8.278322      -0.4   92.38300       20.74229 115.3899       16.29097 24.78576 3.060247 28.25745 2.078027 -3.471691      3.699095 0.03 
1 1 1 -25 11 15 f 7.497813 2.984206  5.142217       9.372863 8.283460      109.9  13.04036       15.38769 0.4832828      11.81827 10.17462 3.887242 7.337837 3.165579 2.836786       5.013137 0.01 
1 1 1 -25 11 16 o 18.35853 2.197178  49.67927       11.04619 8.302608      -66.0  31.07444       17.66671 61.62140       14.15414 13.69780 4.209743 20.29792 2.552150 -6.600124      4.922946 0.02 
1 1 1 -25 11 17 o 16.19817 3.008203  40.96164       13.11289 17.73217      -160.1 15.57759       36.37405 44.75335       14.05817 12.53657 5.479324 16.90103 3.091049 -4.364468      6.291071 0.04 
1 1 1 -25 11 18 o 29.73958 1.502310  127.0552       12.44218 6.995121      153.7  43.52252       37.65419 137.2937       13.18265 14.87726 5.961203 30.90062 1.531724 -16.02336      6.154845 0.04 
1 1 1 -25 11 19 o 17.96804 1.809572  47.42907       8.960617 20.84486      32.1   48.32217       17.94821 47.13257       10.34165 16.75786 3.905951 17.74911 2.127827 -0.9912472     4.447933 0.07 
1 1 1 -25 11 20 o 22.40137 1.522126  72.84438       9.469979 6.678030      -43.3  50.47651       18.95503 80.28455       10.93210 16.75401 4.086513 23.42673 1.681431 -6.672724      4.418914 0.03 
1 1 1 -25 11 21 f 22.39258 1.505562  73.13888       9.364450 13.37687      152.6  58.28853       18.67689 78.12588       10.82320 18.05000 3.822679 23.01846 1.694824 -4.968460      4.181543 0.06 
1 1 1 -25 11 22 o 12.79117 3.709287  30.54759       14.02561 6.418100      -71.2  38.59544       24.65681 26.69789       17.05339 12.95689 4.927766 11.62639 4.153279 1.330498       6.444580 0.02 
1 1 1 -25 11 23 o 16.50127 2.042644  42.29299       9.216284 5.159126      -20.4  27.22099       16.98183 48.58574       10.97285 11.38789 4.134654 17.47092 2.304093 -6.083023      4.733308 0.02 
1 1 1 -25 11 24 o 6.590466 2.757362  4.465398       8.506637 7.031405      -39.3  -7.075250      16.30064 8.784627       9.972239 6.772944 3.211378 7.677827 3.070714 -0.9048829     4.443223 0.01 
1 1 1 -25 11 25 o 6.682143 2.832286  4.938195       9.162843 5.733085      -146.7 -13.86401      16.01379 14.09029       11.17250 6.085616 2.959751 8.639108 3.309393 -2.553492      4.439843 0.01 
1 1 1 -25 11 26 o 5.034111 2.398533  -6.721942      9.315963 11.23800      124.6  -11.13485      10.53561 9.095997       19.94676 4.973179 2.414564 8.115278 3.749980 -3.142099      4.460097 0.01 
1 1 1 -25 11 27 o 8.056908 3.363554  13.32644       12.61691 5.299563      74.4   13.32644       12.61691 0.000000       0.000000 8.056908 3.363554 ?        ?        ?              ?        0.01 
1 1 1 -25 11 28 o 10.30601 3.425515  24.90467       11.52555 1.866605      -98.5  25.86882       13.07371 21.54164       24.41700 10.09254 3.632764 8.471174 3.990508 1.621363       5.396399 0.01 
1 1 1 -25 12 1  o 45.66337 1.545936  294.7040       19.69443 10.55473      117.3  329.7005       30.21360 268.8481       25.96988 47.99005 2.259758 43.37628 2.149621 4.613770       3.118875 0.04 
1 1 1 -25 12 2  o 28.70031 1.903401  117.3851       15.17633 8.140320      172.9  144.8905       24.73656 100.7828       19.21832 31.53878 2.837573 26.33719 2.647654 5.201584       3.880965 0.02 
1 1 1 -25 12 3  o 44.78396 1.751917  284.3113       21.87803 6.887786      -169.4 321.3824       29.62827 239.8608       32.44344 47.40108 2.243580 40.62456 2.877041 6.776520       3.648427 0.03 
1 1 1 -25 12 4  o 26.11580 1.817007  97.08258       13.17510 0.5687964     25.7   133.1711       21.26466 74.59764       16.78494 30.36161 2.529784 22.60607 2.711617 7.755547       3.708460 0.00 
1 1 1 -25 12 5  o 28.10416 1.732952  112.1860       13.54100 21.10681      -154.1 142.4194       22.01629 93.79070       17.17327 31.40146 2.530901 25.47496 2.442735 5.926498       3.517445 0.05 
1 1 1 -25 12 6  o 12.58386 3.090951  23.92737       10.78710 33.49599      -11.3  28.53446       17.91522 21.30711       13.51080 13.68643 4.245005 11.94585 3.683265 1.740575       5.620188 0.04 
1 1 1 -25 12 7  o 16.36314 2.468299  39.22120       10.93361 18.22736      63.3   38.83013       17.72781 39.46127       13.88995 15.80834 4.008704 16.18726 3.184752 -0.3789206     5.119801 0.03 
1 1 1 -25 12 8  o 19.94453 2.571610  58.15990       13.99663 14.65874      69.1   48.02842       17.99055 73.69609       22.27821 17.66656 3.760367 21.99150 3.760954 -4.324942      5.318377 0.03 
1 1 1 -25 12 9  o 29.34476 1.924800  123.0239       15.69361 49.68781      -97.4  150.3714       44.91930 119.2217       16.74907 30.29815 5.509359 28.82733 2.093853 1.470812       5.893832 0.14 
1 1 1 -25 12 10 o 15.20976 2.489716  34.16048       10.21422 27.32348      87.1   59.92670       18.24738 22.40297       12.32630 19.87346 3.409049 12.10915 3.466908 7.764314       4.862207 0.04 
1 1 1 -25 12 11 o 3.867011 1.918043  -18.35823      7.872454 12.84046      -117.3 -41.18792      13.46356 -6.497565      9.704307 4.553178 2.294096 5.738452 2.638649 -1.185274      3.496476 0.00 
1 1 1 -25 12 12 o 24.99991 1.821486  89.57257       12.63529 15.43376      71.6   102.8766       22.31094 83.29092       15.33073 26.20303 3.108047 23.91361 2.323868 2.289419       3.880763 0.05 
1 1 1 -25 12 13 o 5.385911 2.539937  -10.10561      9.941343 8.732988      -36.2  -17.90517      13.99521 -2.161803      14.12404 6.024870 2.889263 7.636801 3.373321 -1.611931      4.441525 0.00 
1 1 1 -25 12 14 o 14.31584 2.654133  31.00253       10.22494 16.90869      177.9  21.79656       17.03100 36.19093       12.78563 11.95935 4.160942 15.30761 3.096040 -3.348261      5.186415 0.03 
1 1 1 -25 12 15 o 13.32175 2.802041  27.32563       10.09797 17.85958      -121.7 10.81734       16.87196 36.53957       12.60484 9.950129 3.989177 15.34364 3.047814 -5.393514      5.020230 0.03 
1 1 1 -25 12 16 o 12.46433 2.990442  24.45536       10.28042 10.32259      1.2    28.46408       17.07988 22.17799       12.87354 13.05672 4.158239 11.73526 3.591150 1.321457       5.494298 0.02 
1 1 1 -25 12 17 o 7.874211 3.076717  7.008884       9.799796 8.053126      19.0   -4.668804      15.62914 14.57447       12.57993 7.537293 3.420761 9.905764 3.563758 -2.368471      4.939836 0.01 
1 1 1 -25 12 18 o 5.176165 2.217783  0.3448357      5.725951 14.35422      134.2  -19.99477      33.97402 0.9394820      5.809050 9.568357 4.564889 5.343699 2.259605 4.224658       5.093528 0.01 
1 1 1 -25 12 19 o 6.366954 2.433765  4.751393       6.033834 13.03812      -113.1 -13.09113      31.17430 5.445828       6.150133 9.385654 4.447514 6.594822 2.471437 2.790832       5.088063 0.01 
1 1 1 -25 12 20 o 4.756941 2.099447  -0.8617872     5.459760 7.507208      -85.4  -22.52374      15.66626 2.132889       5.824942 5.897338 2.881202 5.572102 2.302245 0.3252363      3.688042 0.01 
1 1 1 -25 12 21 o 10.26863 2.739346  17.46688       8.003940 7.209663      54.5   13.98297       21.33710 18.03740       8.634455 9.949169 4.272327 10.36654 2.878903 -0.4173670     5.151782 0.02 
1 1 1 -25 12 22 o 17.15912 1.940419  45.04099       9.139501 5.819870      126.4  36.71929       17.44984 48.18679       10.72879 13.31738 4.198354 17.50800 2.244919 -4.190620      4.760865 0.02 
1 1 1 -25 12 23 o 14.86792 3.190300  39.70243       12.85547 11.66921      -19.2  38.35432       17.48609 41.28815       18.96453 13.29140 4.204342 13.53267 4.388569 -0.2412701     6.077502 0.04 
1 1 1 -25 12 24 o 15.87453 2.422792  41.77083       10.40563 9.186146      -168.5 23.16758       17.90333 51.26099       12.78722 10.15555 4.096100 17.24252 2.746433 -7.086974      4.931625 0.04 
1 1 1 -25 12 25 o 8.155621 3.530877  11.07951       14.80694 9.601604      119.5  16.98123       24.00215 7.453637       18.81342 9.059511 4.159868 8.027794 3.684934 1.031717       5.557269 0.02 
1 1 1 -25 12 26 o 15.97225 2.929371  47.61728       12.59069 14.65094      -10.0  54.20141       14.74215 29.86802       24.20481 16.48370 3.316065 9.783298 4.363261 6.700400       5.480359 0.06 
1 1 1 -25 12 27 o 6.801063 2.999858  6.131783       11.13180 4.445778      174.8  13.25257       12.74321 -16.80363      22.87011 7.946797 3.352832 6.495041 3.229594 1.451756       4.655293 0.01 
1 1 1 -25 13 1  o 14.47760 3.016192  31.59539       11.80367 23.63504      -109.0 44.36280       19.30940 23.97808       14.91482 16.82128 4.137669 12.57564 3.868572 4.245634       5.664464 0.03 
1 1 1 -25 13 2  o 27.32534 1.805974  106.4132       13.71027 18.79025      23.6   131.5902       21.29570 88.59055       17.91747 30.11545 2.555094 24.63727 2.644327 5.478184       3.677087 0.04 
1 1 1 -25 13 3  o 15.26870 2.685166  34.60673       11.03672 4.629879      31.3   59.63573       17.93629 19.35538       14.00119 19.89245 3.345898 11.49483 3.773659 8.397612       5.043365 0.01 
1 1 1 -25 13 4  o 7.471283 3.039180  3.769134       9.952209 24.98062      -79.6  29.82653       17.07757 -9.631360      12.24675 13.87756 4.112024 6.279868 2.914538 7.597691       5.040166 0.01 
1 1 1 -25 13 5  o 11.83291 3.323021  21.25544       11.43528 9.628330      95.1   34.61446       17.16409 10.59322       15.33407 14.88703 4.029202 9.939815 3.858599 4.947218       5.578822 0.01 
1 1 1 -25 13 6  o 28.16389 2.157770  114.0424       16.84957 20.19356      162.5  118.0699       21.87489 108.1665       26.42165 28.39371 2.793622 26.75219 3.628453 1.641521       4.579300 0.06 
1 1 1 -25 13 7  o 16.13881 2.455860  38.29842       10.72478 12.81492      -94.1  38.54838       17.16215 38.13827       13.73742 15.69754 3.924118 15.84858 3.212568 -0.1510372     5.071419 0.02 
1 1 1 -25 13 8  o 24.37465 1.780199  84.86050       12.03962 9.835997      177.9  88.89461       19.78860 82.48959       15.17048 24.49805 2.950498 23.85428 2.304939 0.6437702      3.744086 0.03 
1 1 1 -25 13 9  o 23.58896 1.790671  79.59863       11.71328 4.571727      -114.7 85.47399       19.54613 76.30639       14.63151 23.97270 2.982644 22.91324 2.317377 1.059464       3.777089 0.01 
1 1 1 -25 13 10 o 6.953188 2.959693  0.9425046      10.07860 27.25799      4.2    -21.15970      41.70630 2.313278       10.38644 11.41879 5.326095 7.284164 3.047158 4.134625       6.136160 0.02 
1 1 1 -25 13 11 o 21.14744 1.935334  64.51450       11.30806 13.22343      -171.5 48.22043       19.05574 73.37132       14.04914 17.38247 4.006012 22.43412 2.272778 -5.051649      4.605828 0.03 
1 1 1 -25 13 12 o 11.76565 2.950626  21.30836       9.680812 15.62694      -58.5  12.54555       15.96678 26.40223       12.17362 10.21277 3.944780 12.99496 3.336175 -2.782196      5.166367 0.02 
1 1 1 -25 13 13 o 38.79748 1.497555  214.3306       16.20246 7.394732      149.3  199.4277       25.37748 224.5857       21.05154 36.82010 2.481397 39.48164 1.914140 -2.661545      3.133890 0.04 
1 1 1 -25 13 14 o 26.67296 1.703270  102.3292       12.62671 11.56198      -85.3  88.81258       20.08393 111.1638       16.23701 24.09327 3.051984 27.58997 2.122722 -3.496698      3.717601 0.04 
1 1 1 -25 13 15 o 11.33297 3.490766  20.48937       12.13917 11.36964      -30.1  25.83461       16.54110 14.25033       17.87063 12.52994 4.101017 10.52595 4.142259 2.003987       5.828949 0.02 
1 1 1 -25 13 16 o 16.13826 2.943678  40.72897       12.78376 22.39823      86.0   39.30074       17.71426 42.28120       18.46718 15.15322 4.089859 15.68537 4.150273 -0.5321465     5.826810 0.06 
1 1 1 -25 13 17 o 18.09288 1.679436  47.66986       8.392591 7.943631      114.6  50.51397       19.33738 47.00980       9.315696 17.06135 4.106486 17.86865 1.894852 -0.8072987     4.522576 0.02 
1 1 1 -25 13 18 o 6.831660 2.484015  6.227500       6.132401 6.620039      -112.4 10.58944       16.61145 5.539237       6.598498 9.484463 3.900137 6.735351 2.552080 2.749112       4.660921 0.01 
1 1 1 -25 13 19 o 19.47632 1.739833  55.93687       9.367692 13.71316      -38.7  88.05719       31.07051 52.72516       9.824874 20.40993 5.375309 18.81398 1.894898 1.595942       5.699525 0.05 
1 1 1 -25 13 20 o 5.007814 2.260101  -2.183305      6.709810 12.08937      -113.8 0.000000       0.000000 -2.183305      6.709810 ?        ?        5.007814 2.260101 ?              ?        0.01 
1 1 1 -25 13 21 o 9.176690 2.698164  14.03085       7.376345 11.20339      29.1   7.868714       16.15924 15.65285       8.290502 8.558935 3.697013 9.605700 2.869691 -1.046765      4.680067 0.02 
1 1 1 -25 13 22 o 6.993552 2.724484  6.678852       7.665954 3.733753      -55.7  -15.93513      15.57720 13.90604       8.806140 6.081347 2.948706 8.956670 2.994658 -2.875322      4.202718 0.01 
1 1 1 -25 13 23 o 11.05395 2.922389  21.86662       9.161226 9.728318      143.4  31.23170       16.40310 17.62107       11.04427 11.87219 4.085841 9.633482 3.350794 2.238711       5.284119 0.03 
1 1 1 -25 13 24 o 7.978465 3.488931  9.041140       14.76432 3.691172      -23.6  39.77947       24.59901 -8.267179      18.45886 11.47801 4.735661 6.849346 3.293352 4.628660       5.768245 0.01 
1 1 1 -25 13 25 o 7.912241 3.503317  9.686710       15.32150 3.718207      94.1   -4.422912      24.26077 19.04755       19.76079 7.544208 3.663122 9.083817 4.002205 -1.539609      5.425506 0.01 
1 1 1 -25 13 26 o 8.345507 3.207490  14.49473       10.51866 5.408452      -1.1   20.15789       12.53234 0.9957281      19.34877 9.313650 3.519814 7.192560 3.435160 2.121090       4.918273 0.01 
1 1 1 -25 13 27 o 6.306903 3.051806  -5.319549      16.46800 4.224626      29.9   -38.88190      23.77985 25.60935       22.82786 5.797442 2.935959 8.885781 4.071446 -3.088339      5.019615 0.01 
1 1 1 -25 14 1  o 36.76294 1.559326  191.6446       15.97977 2.775634      -19.6  180.7557       23.55696 200.9261       21.74880 35.34401 2.399805 37.42646 2.088195 -2.082451      3.181135 0.01 
1 1 1 -25 14 2  o 11.05969 3.595126  18.02888       12.72271 11.24168      88.2   64.03291       42.88551 13.58927       13.32247 19.14686 6.605830 10.14657 3.665204 9.000288       7.554516 0.01 
1 1 1 -25 14 3  o 18.76782 2.325285  51.35695       11.93213 21.44480      166.5  60.47243       19.43350 45.84100       15.11721 19.84677 3.638750 17.38770 3.230745 2.459063       4.866027 0.04 
1 1 1 -25 14 4  o 15.06599 2.664217  33.82370       10.80429 15.93680      -26.3  44.41940       18.52895 28.36509       13.29925 16.79213 4.005684 13.54418 3.492109 3.247941       5.314163 0.02 
1 1 1 -25 14 5  o 33.00016 2.023499  156.2263       18.56679 3.726419      167.9  173.9731       24.62800 132.8592       28.25989 34.55982 2.569000 29.67394 3.474372 4.885885       4.320998 0.01 
1 1 1 -25 14 6  o 18.54292 2.577112  50.73582       12.99091 29.29550      173.6  37.43988       18.11433 64.81590       18.64083 15.34075 4.133762 20.65955 3.343663 -5.318798      5.316772 0.05 
1 1 1 -25 14 7  f 33.98256 1.559018  164.0307       14.76249 21.06897      -27.9  121.1617       22.46567 196.6084       19.58430 28.63482 2.845729 37.06699 1.897394 -8.432169      3.420274 0.07 
1 1 1 -25 14 8  o 39.48264 1.489278  221.1242       16.39885 27.28831      11.2   222.6042       26.35745 220.1894       20.94679 39.13168 2.422697 39.20396 1.918215 -0.7227707E-01 3.090147 0.12 
1 1 1 -25 14 9  o 12.93572 2.861766  25.51026       10.06840 30.90335      159.8  34.39406       18.27542 21.63879       12.06440 14.61069 4.233291 11.82796 3.443171 2.782727       5.456756 0.04 
1 1 1 -25 14 10 o 8.767062 2.996746  10.79394       8.819955 18.08823      -53.4  8.236523       15.13210 12.10982       10.85440 9.359883 3.769084 9.377747 3.317239 -0.1786327E-01 5.020963 0.02 
1 1 1 -25 14 11 o 9.794079 3.020916  14.48413       9.087511 19.36541      -163.1 1.149880       15.62899 21.29489       11.16978 8.400164 3.632156 11.68369 3.285318 -3.283527      4.897537 0.02 
1 1 1 -25 14 12 o 8.965033 3.287685  10.62008       10.77634 4.705319      -44.3  -2.849302      41.89240 11.57452       11.15162 12.12410 5.540228 9.236577 3.350981 2.887519       6.474813 0.01 
1 1 1 -25 14 13 o 12.17478 2.888315  23.06610       9.675564 6.868561      -20.3  -2.416246      15.84575 38.21534       12.21767 7.938897 3.536170 15.75966 2.880922 -7.820766      4.561163 0.01 
1 1 1 -25 14 14 o 5.057926 2.378808  -8.121785      8.614949 20.67498      80.0   -13.36879      14.39065 -5.191040      10.75509 6.424913 3.037757 6.166874 2.813869 0.2580385      4.140752 0.01 
1 1 1 -25 14 15 o 16.55107 2.808658  42.39175       12.52401 6.251006      112.9  42.01951       17.77623 42.75863       17.64772 15.72411 4.028602 15.89586 3.982397 -0.1717491     5.664725 0.02 
1 1 1 -25 14 16 o 7.305511 3.139832  1.845190       11.54334 16.20011      -60.2  -0.2377861     15.73012 4.275863       16.99235 8.003731 3.546477 8.804797 3.797096 -0.8010664     5.195714 0.02 
1 1 1 -25 14 17 f 15.29656 2.454702  36.03650       10.13593 17.14483      -163.9 28.28403       17.58806 39.89157       12.40262 12.59809 4.232438 15.82806 2.911894 -3.229974      5.137378 0.05 
1 1 1 -25 14 18 o 5.380817 2.278653  1.112024       5.921846 12.57370      27.9   16.37981       17.41149 -0.8851082     6.297256 10.30276 4.078023 5.112530 2.255625 5.190230       4.660270 0.01 
1 1 1 -25 14 19 o 6.756369 2.608716  5.625334       6.980790 10.84677      135.0  -10.81878      18.30054 8.425496       7.551794 7.252674 3.428090 7.603067 2.757690 -0.3503928     4.399620 0.01 
1 1 1 -25 14 20 o 12.30995 2.506717  24.50297       8.328007 6.514884      -89.6  8.890070       17.99347 28.75928       9.394844 8.950942 3.883683 13.27901 2.625362 -4.328071      4.687805 0.02 
1 1 1 -25 14 21 o 18.10324 2.214967  51.52438       10.96992 6.242024      171.1  12.04842       28.95711 58.13906       11.85341 9.847342 4.538863 19.20535 2.251790 -9.358003      5.066738 0.02 
1 1 1 -25 14 22 o 8.078113 3.019762  10.75319       9.170075 7.802433      41.4   57.32980       26.30573 4.310302       9.783783 14.42771 5.157858 6.842201 2.914388 7.585514       5.924285 0.01 
1 1 1 -25 14 23 o 13.24753 5.065136  53.81591       26.13906 1.552172      -0.8   53.81591       26.13906 0.000000       0.000000 13.24753 5.065136 ?        ?        ?              ?        0.01 
1 1 1 -25 14 24 o 8.801728 3.645941  15.73522       14.65975 5.182724      18.1   11.12985       25.36562 18.04494       17.96360 8.645019 4.070821 9.104888 3.915069 -0.4598694     5.647952 0.01 
1 1 1 -25 14 25 o 6.658121 3.118226  -0.3165378     14.53674 4.942709      -24.3  4.806765       24.77085 -3.007809      17.95332 7.918158 3.809275 6.877122 3.291137 1.041036       5.034099 0.01 
1 1 1 -25 14 26 o 7.834266 3.673974  10.48054       20.29500 8.155182      -130.0 0.000000       0.000000 10.48054       20.29500 ?        ?        7.834266 3.673974 ?              ?        0.02 
1 1 1 -25 15 1  o 7.965723 3.062450  6.808270       9.590896 18.55184      127.4  7.870155       13.53331 5.736835       13.59404 9.038568 3.589633 8.687330 3.545170 0.3512383      5.045165 0.01 
1 1 1 -25 15 2  o 9.568196 3.134171  13.26093       9.660233 12.46275      -115.2 23.47229       14.66684 5.436987       12.83830 12.34569 3.842821 8.467747 3.449106 3.877948       5.163682 0.01 
1 1 1 -25 15 3  o 11.68912 3.526330  20.92689       12.47337 11.44156      -68.4  45.85238       41.32369 18.42826       13.08364 16.75105 6.377363 11.12596 3.647657 5.625092       7.346847 0.01 
1 1 1 -25 15 4  o 13.63921 3.494502  28.98037       13.37508 9.141384      162.1  28.34614       17.43618 29.88712       20.84831 13.43055 4.191404 13.80766 4.607585 -0.3771057     6.228781 0.01 
1 1 1 -25 15 5  o 13.01278 2.872060  25.76818       10.16174 15.11413      1.9    18.59777       17.08635 29.69236       12.64014 11.49960 4.151210 13.84693 3.311940 -2.347327      5.310508 0.02 
1 1 1 -25 15 6  f 16.45280 2.312264  39.82061       10.33600 16.97203      108.8  31.46926       17.18738 44.55193       12.93666 14.03893 4.116152 17.23931 2.780486 -3.200377      4.967274 0.03 
1 1 1 -25 15 7  o 28.56563 1.958847  117.4987       15.53884 9.727317      -20.5  121.0682       21.95325 113.9148       21.99728 28.57334 2.785279 27.64891 2.890253 0.9244308      4.013893 0.03 
1 1 1 -25 15 8  o 14.80703 2.660278  33.01542       10.60091 7.775719      66.3   36.74301       19.50816 31.45345       12.62813 14.97265 4.383973 14.22338 3.249178 0.7492762      5.456774 0.01 
1 1 1 -25 15 9  o 16.89155 2.216211  41.96100       10.20699 23.50162      -165.2 52.98636       17.42629 36.20316       12.59327 18.39315 3.519252 15.34164 3.045499 3.051515       4.654052 0.05 
1 1 1 -25 15 10 o 6.218513 2.681726  0.2378632E-01  8.475599 10.66959      -31.6  -18.54192      14.56843 9.522728       10.42064 6.114407 2.936293 8.668881 3.223316 -2.554475      4.360227 0.01 
1 1 1 -25 15 11 o 12.93492 2.739901  25.68686       9.593243 8.466493      143.0  12.47125       16.16652 32.86966       11.91846 10.11855 3.952289 14.54780 3.030828 -4.429247      4.980613 0.01 
1 1 1 -25 15 12 o 9.401483 3.032096  13.33211       9.060441 13.09625      -28.7  11.85454       15.63559 14.07910       11.11725 9.888184 3.879611 9.762409 3.363542 0.1257744      5.134666 0.02 
1 1 1 -25 15 13 o 8.419380 3.304634  7.950689       11.34831 7.387753      83.2   56.10757       44.92714 4.668705       11.72865 16.49508 6.543778 7.895387 3.264955 8.599691       7.313068 0.01 
1 1 1 -25 15 14 o 11.62051 3.002053  21.49651       9.815366 20.98600      140.4  11.35500       15.24883 28.67090       12.82560 9.617901 3.813365 13.23684 3.437765 -3.618939      5.134198 0.04 
1 1 1 -25 15 15 o 5.720260 2.594095  -3.616672      8.966726 6.979973      -99.5  -0.4923586     15.52596 -5.180299      10.98367 7.922145 3.516154 6.177367 2.828098 1.744778       4.512369 0.01 
1 1 1 -25 15 16 o 16.36056 1.756835  39.36422       7.904797 14.04963      -90.5  19.28636       18.15323 44.06208       8.781023 10.99267 4.216544 17.27387 1.848158 -6.281202      4.603795 0.04 
1 1 1 -25 15 17 o 5.776734 2.700865  -7.576764      10.82912 14.13853      17.8   -10.02985      18.59271 -6.317354      13.32201 7.483411 3.511690 6.614906 3.059479 0.8685045      4.657508 0.01 
1 1 1 -25 15 18 o 17.64742 2.857702  50.48824       13.60852 6.007070      138.8  59.09758       19.64696 42.54856       18.86740 17.96295 4.015779 14.82138 4.303362 3.141565       5.886035 0.02 
1 1 1 -25 15 19 o 19.88105 1.863682  59.48022       10.23126 17.93568      -107.9 14.43390       19.21479 77.30580       12.08726 9.781563 4.121474 22.62518 1.930590 -12.84362      4.551234 0.07 
1 1 1 -25 15 20 o 18.40780 2.016467  52.14396       10.20109 15.45423      124.8  36.68324       18.70910 58.68496       12.16914 13.07258 4.364853 19.27647 2.305196 -6.203887      4.936180 0.06 
1 1 1 -25 15 21 f 12.97848 2.755758  28.70646       9.683394 5.799796      41.9   32.14248       17.60854 27.21686       11.59392 12.09117 4.229320 12.10128 3.326500 -0.1011562E-01 5.380776 0.02 
1 1 1 -25 15 22 o 10.08297 4.509128  23.75692       26.03586 5.944838      -94.8  23.75692       26.03586 0.000000       0.000000 10.08297 4.509128 ?        ?        ?              ?        0.01 
1 1 1 -25 15 23 o 8.683996 3.616426  14.44058       14.53279 0.6653789     -142.7 31.05205       26.11862 6.991485       17.49033 10.34250 4.576983 7.941759 3.609982 2.400740       5.829300 0.00 
1 1 1 -25 15 24 o 9.546559 3.822313  21.69689       15.46878 0.9010810     -127.2 -17.04234      25.90708 43.15967       19.28351 7.067403 3.500871 12.47253 4.420571 -5.405129      5.638931 0.00 
1 1 1 -25 15 25 o 8.287603 3.769066  14.99703       19.09541 3.755480      -61.4  0.000000       0.000000 14.99703       19.09541 ?        ?        8.287603 3.769066 ?              ?        0.01 
1 1 1 -25 15 26 o 9.398145 3.385776  20.65362       11.35932 4.437415      162.1  19.23918       13.61680 23.89060       20.59931 8.793230 3.563021 8.864492 3.983857 -0.7126236E-01 5.344739 0.01 
1 1 1 -25 16 1  o 6.107340 2.739302  -3.475261      9.685896 17.98318      18.6   10.49076       14.43197 -14.92192      13.06558 9.619473 3.740826 5.981041 2.847113 3.638433       4.701046 0.01 
1 1 1 -25 16 2  o 7.452014 3.198305  0.8286611      11.94573 13.64360      -27.9  -8.974259      15.17940 16.77689       19.36124 7.157104 3.294293 11.37552 4.356800 -4.218418      5.462058 0.01 
1 1 1 -25 16 3  o 12.78138 2.945866  25.08482       10.30383 9.494532      45.0   3.179741       16.44796 39.23392       13.21917 8.888625 3.782157 16.01150 3.066651 -7.122874      4.869195 0.01 
1 1 1 -25 16 4  o 14.61055 2.712923  32.22860       10.66667 14.04616      175.1  37.71898       17.11983 28.74480       13.63720 15.31539 3.968887 13.50206 3.563610 1.813331       5.333983 0.02 
1 1 1 -25 16 5  o 8.431169 3.084212  9.091410       9.474628 10.12632      -110.1 26.84431       16.57502 0.4753287      11.54713 13.00052 4.090858 7.276781 3.134063 5.723742       5.153394 0.01 
1 1 1 -25 16 6  f 8.675500 3.096068  10.12327       9.474180 36.79404      46.0   6.722215       18.07388 11.41188       11.12515 9.659723 4.028697 9.236527 3.347563 0.4231958      5.237993 0.03 
1 1 1 -25 16 7  o 16.57428 2.323078  40.64965       10.46248 16.08289      -106.4 42.82737       18.09761 39.55647       12.82236 16.23088 4.013636 16.07879 2.963485 0.1520901      4.989140 0.03 
1 1 1 -25 16 8  o 39.14592 1.491128  218.2369       16.27862 24.34403      -160.8 184.5614       25.17181 242.4451       21.34218 35.33498 2.567269 41.04374 1.866030 -5.708755      3.173789 0.12 
1 1 1 -25 16 9  o 17.16023 2.652876  44.43179       12.30910 11.51873      80.6   57.97611       16.90863 29.16142       17.95372 19.32280 3.247090 13.33394 4.265114 5.988858       5.360484 0.03 
1 1 1 -25 16 10 o 10.41690 3.004542  16.86529       9.225232 13.35727      -48.2  -2.314708      15.43741 27.51946       11.50562 7.850040 3.493838 13.20818 3.160234 -5.358144      4.711049 0.02 
1 1 1 -25 16 11 o 16.88041 2.237780  42.36236       10.29413 29.77101      94.3   19.63714       16.85458 55.88324       13.00069 11.34768 4.119266 19.30651 2.466441 -7.958829      4.801217 0.07 
1 1 1 -25 16 12 o 7.241730 3.029987  3.103910       10.27267 6.279799      -119.8 3.139201       14.55896 3.068920       14.49673 8.267814 3.539281 8.244578 3.530574 0.2323532E-01  4.999146 0.01 
1 1 1 -25 16 13 o 9.001852 3.022707  12.22563       8.970836 13.96998      -138.3 5.702257       15.04364 15.82541       11.17518 8.679325 3.651328 10.06839 3.373621 -1.389062      4.971269 0.02 
1 1 1 -25 16 14 o 15.32697 2.978495  37.37754       12.29488 16.05363      16.9   53.41487       43.73126 36.00110       12.81164 15.41411 6.332168 14.91741 3.171715 0.4967003      7.082098 0.04 
1 1 1 -25 16 15 o 11.66663 2.193958  20.84254       6.888867 6.167699      160.3  26.14642       16.38603 19.70385       7.592430 12.17407 4.085203 11.20740 2.489480 0.9666672      4.783973 0.01 
1 1 1 -25 16 16 o 13.73547 2.222652  28.94651       8.238343 26.24882      -115.4 28.26386       20.25679 29.08180       9.017809 12.28557 4.507190 13.63899 2.456857 -1.353416      5.133314 0.07 
1 1 1 -25 16 17 o 5.497376 2.323050  1.411929       6.133177 20.85250      76.4   9.137499       16.10170 0.1008284      6.633221 8.957151 3.773413 5.403120 2.351046 3.554032       4.445904 0.02 
1 1 1 -25 16 18 o 13.17037 3.342082  30.60770       12.31598 5.815968      -42.0  11.98560       17.20723 50.16835       17.63552 9.308485 3.909879 16.38488 3.907514 -7.076395      5.527731 0.02 
1 1 1 -25 16 19 o 9.048584 3.421504  13.71690       11.84578 4.523061      12.4   5.391761       17.23016 21.17879       16.31240 8.344581 3.703851 10.50990 4.005494 -2.165317      5.455502 0.01 
1 1 1 -25 16 20 o 20.54875 1.918522  64.78410       10.88715 2.076994      171.7  32.09975       18.45206 82.23894       13.48444 12.02816 4.317493 22.93803 2.128375 -10.90987      4.813598 0.01 
1 1 1 -25 16 21 o 8.249842 3.964869  -3.859544      26.68099 7.268971      90.5   -3.859544      26.68099 0.000000       0.000000 8.249842 3.964869 ?        ?        ?              ?        0.01 
1 1 1 -25 16 22 o 6.231664 2.967753  -7.210268      14.22892 12.71421      -66.9  -42.51037      26.78711 6.664923       16.79413 6.493291 3.266969 7.904734 3.570816 -1.411442      4.839815 0.02 
1 1 1 -25 16 23 o 21.44955 3.224447  87.84709       18.72606 9.994487      -89.9  89.39400       31.80021 87.02594       23.16920 15.30996 5.642056 19.12080 4.424787 -3.810836      7.170183 0.06 
1 1 1 -25 16 24 o 8.449100 3.795067  15.67116       18.66436 5.684476      151.4  0.000000       0.000000 15.67116       18.66436 ?        ?        8.449100 3.795067 ?              ?        0.01 
1 1 1 -25 16 25 o 8.259592 3.624171  15.77315       16.05207 3.964027      155.5  49.00342       28.39819 0.1707481      19.45895 10.44436 4.687048 7.036642 3.382889 3.407713       5.780342 0.01 
1 1 1 -25 17 1  o 20.88742 2.034433  63.50395       11.72214 7.907190      -115.0 78.16481       16.73763 49.39065       16.42209 22.88097 2.668255 17.74712 3.436179 5.133852       4.350507 0.02 
1 1 1 -25 17 2  o 28.31856 1.677434  114.9278       13.21227 10.30036      97.8   114.8571       19.89948 114.9835       17.66875 27.83487 2.588496 28.03255 2.275515 -0.1976871     3.446488 0.03 
1 1 1 -25 17 3  o 28.49327 1.666504  116.3339       13.20868 15.89559      -62.2  127.9235       20.52840 108.1457       17.25495 29.42093 2.521695 27.16533 2.294911 2.255598       3.409628 0.05 
1 1 1 -25 17 4  o 15.88901 2.436357  37.69877       10.47108 13.30539      -166.5 31.14343       16.22644 42.37650       13.70702 13.82670 3.983750 16.57473 3.073091 -2.748033      5.031317 0.02 
1 1 1 -25 17 5  o 24.00583 1.895663  83.40092       12.61107 1.842564      102.0  79.46345       22.48958 85.20691       15.23105 22.37838 3.728105 24.07662 2.291858 -1.698236      4.376229 0.00 
1 1 1 -25 17 6  o 12.94719 3.163981  26.35286       11.34649 24.83993      12.7   -37.12495      38.51920 32.38414       11.87329 9.805459 4.725559 14.43138 3.040874 -4.625923      5.619415 0.04 
1 1 1 -25 17 7  o 12.57010 2.777272  24.38821       9.493368 25.42823      -169.4 24.90537       15.43961 24.07384       12.03783 12.42198 3.953241 12.29489 3.393465 0.1270962      5.209963 0.04 
1 1 1 -25 17 8  o 21.43181 1.890505  66.76231       11.20409 10.08912      -22.0  42.34272       18.08873 81.96251       14.27130 15.94179 4.052973 23.61292 2.188119 -7.671128      4.605915 0.03 
1 1 1 -25 17 9  o 22.71524 1.823103  74.86517       11.47308 26.03626      60.5   77.40782       18.82136 73.36169       14.47295 22.35773 3.096087 22.20600 2.369351 0.1517334      3.898663 0.08 
1 1 1 -25 17 10 o 15.60782 2.902437  37.92062       12.19085 12.12523      -155.2 39.37933       15.97007 35.88364       18.87193 15.42855 3.743442 14.40660 4.335591 1.021948       5.728064 0.03 
1 1 1 -25 17 11 o 18.86283 2.427230  53.68412       12.49555 8.386947      -95.4  48.39523       16.65229 60.49993       18.90384 17.18117 3.585140 19.20936 3.655817 -2.028193      5.120373 0.02 
1 1 1 -25 17 12 o 20.01637 1.973718  59.11737       10.89430 11.62067      -155.8 64.85492       17.81166 55.68801       13.77042 20.09732 3.285584 19.02102 2.664168 1.076298       4.229994 0.04 
1 1 1 -25 17 13 o 9.167009 2.992395  13.11825       8.809559 13.54070      -3.5   26.65816       15.75514 6.959342       10.62592 12.38177 3.998779 7.946230 3.172543 4.435540       5.104435 0.02 
1 1 1 -25 17 14 o 9.464156 3.003446  14.34514       8.917161 6.784256      -18.7  12.16833       15.28752 15.46770       10.97822 9.517435 3.803497 9.807846 3.343566 -0.2904110     5.064190 0.01 
1 1 1 -25 17 15 f 12.77723 2.291783  25.29674       7.880701 12.04588      -103.3 24.23435       19.16772 25.51286       8.645193 11.59179 4.359066 12.70646 2.524225 -1.114663      5.037179 0.03 
1 1 1 -25 17 16 o 6.742065 2.651409  5.276567       7.317509 12.63366      113.3  -45.69960      36.82188 7.372518       7.466428 8.344893 4.140649 7.305340 2.726058 1.039553       4.957456 0.01 
1 1 1 -25 17 17 o 9.024521 2.782708  13.46841       7.711557 6.692174      -71.8  -12.86217      16.64548 20.66419       8.701720 6.672333 3.186553 11.11946 2.802414 -4.447124      4.243542 0.01 
1 1 1 -25 17 18 o 7.386774 2.810535  7.799544       8.022865 7.218318      122.5  5.206846       16.27690 8.631581       9.220766 8.207591 3.623556 7.743636 2.995958 0.4639554      4.701694 0.01 
1 1 1 -25 17 19 o 15.06303 2.412168  36.74931       9.809082 12.17616      117.9  35.69883       17.62288 37.22086       11.80717 12.85212 4.234413 14.64367 2.987234 -1.791555      5.182067 0.04 
1 1 1 -25 17 20 o 14.18360 3.795135  40.81524       15.33397 5.039439      -59.3  46.23432       31.48476 39.13016       17.55692 12.03098 5.178326 13.19710 4.217336 -1.166117      6.678396 0.02 
1 1 1 -25 17 21 o 9.423835 3.803317  18.45025       15.44588 7.979554      -64.6  -25.51386      29.69501 34.75690       18.08493 7.411565 3.684449 11.91521 4.274643 -4.503647      5.643380 0.02 
1 1 1 -25 17 22 f 8.209368 3.557031  11.50587       15.05173 10.16041      153.8  16.18488       28.82061 9.751031       17.65001 9.055283 4.286638 8.154291 3.674183 0.9009914      5.645784 0.02 
1 1 1 -25 17 23 o 7.081919 3.348658  0.4508849      17.49347 5.263702      33.3   0.000000       0.000000 0.4508849      17.49347 ?        ?        7.081919 3.348658 ?              ?        0.01 
1 1 1 -25 17 24 f 6.416407 3.050175  -2.340508      14.89268 1.321603      -144.1 -0.2822566     27.36761 -3.206420      17.75107 7.586071 3.727177 6.704455 3.225200 0.8816156      4.928871 0.00 
1 1 1 -25 18 1  o 12.84164 2.927616  25.64693       10.26966 7.077760      -78.4  11.35315       14.15283 41.54275       14.92489 9.606341 3.713034 16.18557 3.408333 -6.579230      5.040174 0.01 
1 1 1 -25 18 2  o 8.439911 3.224231  8.545830       10.58571 1.912895      22.6   19.44481       13.43557 -9.294607      17.18961 11.16835 3.698024 7.555503 3.487708 3.612845       5.083256 0.00 
1 1 1 -25 18 3  o 17.68128 2.367080  46.62229       11.39982 10.15085      -78.4  43.92356       17.79384 48.50114       14.84692 16.30593 3.948360 17.65027 3.125098 -1.344341      5.035452 0.02 
1 1 1 -25 18 4  o 24.42869 1.810784  86.37418       12.27096 18.13578      122.4  95.72158       19.38999 80.12960       15.84834 25.13407 2.809228 23.17223 2.486827 1.961832       3.751809 0.05 
1 1 1 -25 18 5  o 6.336492 2.726753  0.4209689      8.726462 7.520700      -63.8  6.326430       14.22125 -3.145513      11.05175 8.723094 3.600046 6.532057 2.928226 2.191037       4.640564 0.00 
1 1 1 -25 18 6  o 16.62646 2.278522  41.23559       10.30622 14.75298      -6.5   50.06034       16.59608 35.69609       13.14890 17.66879 3.485789 14.99066 3.234535 2.678127       4.755307 0.03 
1 1 1 -25 18 7  o 14.91005 3.016880  34.91896       12.13544 20.67096      -178.8 -10.39652      40.16550 39.47120       12.73040 11.12004 5.199888 15.89801 2.975417 -4.777966      5.990989 0.04 
1 1 1 -25 18 8  o 15.31392 2.384548  35.43741       9.870384 16.29274      44.3   35.41015       15.77479 35.45494       12.65339 14.53401 3.831211 14.93612 3.132401 -0.4021082     4.948749 0.03 
1 1 1 -25 18 9  f 21.79410 2.245343  70.78318       13.47657 14.50192      -30.1  73.24612       18.45133 67.96693       19.73041 21.55080 3.158149 20.42151 3.589025 1.129286       4.780691 0.05 
1 1 1 -25 18 10 o 17.69178 2.157201  46.75419       10.44263 15.09471      166.7  14.86562       16.54642 67.86319       13.46233 10.27977 4.003269 21.26444 2.302676 -10.98466      4.618277 0.04 
1 1 1 -25 18 11 o 20.46103 2.418357  63.59597       13.55792 21.69233      -20.0  57.32824       17.92425 71.97735       20.72733 18.57060 3.584485 20.74308 3.712846 -2.172482      5.160790 0.07 
1 1 1 -25 18 12 o 13.50624 2.662848  28.74389       9.690975 4.650568      176.6  50.06878       16.62126 17.76108       11.92826 17.24889 3.566833 10.41059 3.485398 6.838303       4.987013 0.01 
1 1 1 -25 18 13 o 15.99471 2.487972  39.76331       10.75682 20.43090      97.3   47.64751       19.44489 36.28659       12.91255 16.05493 4.263676 14.78117 3.218205 1.273755       5.341888 0.06 
1 1 1 -25 18 14 o 16.31804 1.987744  40.12446       8.875553 27.30587      -92.8  54.89021       17.77955 35.22351       10.24315 17.68791 3.716107 14.94128 2.544906 2.746634       4.503998 0.08 
1 1 1 -25 18 15 o 11.06463 2.576820  19.81174       7.816825 22.53236      74.7   8.185110       16.40262 23.22815       8.891424 8.815310 3.764743 11.91109 2.730315 -3.095777      4.650582 0.05 
1 1 1 -25 18 16 o 13.44742 2.488511  29.00066       9.005258 18.02614      158.1  11.80435       17.74225 34.96803       10.45159 9.322615 3.945863 14.67796 2.645940 -5.355344      4.750877 0.05 
1 1 1 -25 18 17 o 14.43019 2.784896  34.71488       10.82102 12.53241      -44.2  -9.508496      35.83944 39.15075       11.35076 9.259006 4.485497 15.38201 2.741754 -6.123004      5.257080 0.04 
1 1 1 -25 18 18 o 12.50278 3.281805  28.60821       11.60672 7.157513      70.8   5.954298       17.51932 46.32981       15.49520 8.295752 3.705131 15.66838 3.613435 -7.372624      5.175414 0.02 
1 1 1 -25 18 19 o 7.228158 3.235081  2.777457       13.43086 7.126151      -95.6  -35.13885      31.70959 11.06683       14.82649 7.474473 3.730359 8.494738 3.601786 -1.020265      5.185407 0.01 
1 1 1 -25 18 20 o 8.111061 3.487967  9.695611       14.25988 7.218916      -159.8 -17.26578      28.11440 19.03418       16.54618 7.606421 3.745128 9.530256 3.902775 -1.923835      5.409032 0.01 
1 1 1 -25 18 21 o 10.30637 3.951775  25.14163       15.94087 7.623945      12.0   1.626127       30.31774 34.12670       18.74046 8.387033 4.077546 11.40308 4.305380 -3.016046      5.929813 0.02 
1 1 1 -25 18 22 o 6.744079 3.140130  0.4601650      14.39575 6.230513      -122.5 14.14148       29.24048 -3.916836      16.53899 8.647452 4.154595 6.669542 3.182774 1.977910       5.233613 0.01 
1 1 1 -25 18 23 o 9.841434 3.945957  26.24321       16.50990 5.504321      148.7  24.55900       29.86632 26.98434       19.81224 8.934757 4.267406 9.568782 4.113025 -0.6340246     5.926865 0.02 
1 1 1 -25 19 1  o 26.43270 1.748390  101.0054       12.83935 15.50795      88.1   96.52576       17.64719 106.0435       18.71500 25.38469 2.521544 26.59614 2.549800 -1.211454      3.586037 0.04 
1 1 1 -25 19 2  o 9.885023 3.286738  14.92685       10.61040 13.28104      -25.7  20.81595       15.32951 9.510785       14.70095 11.45519 3.949562 9.292241 3.724280 2.162950       5.428564 0.01 
1 1 1 -25 19 3  o 6.582154 2.924680  -2.004078      10.77198 20.99582      169.6  18.85034       13.10279 -45.48953      18.92068 10.93171 3.652848 5.714542 2.856521 5.217171       4.637134 0.01 
1 1 1 -25 19 4  o 19.38309 2.045368  55.34653       10.90975 12.11798      114.4  52.67188       15.96408 57.69024       14.94383 18.22227 3.255135 19.34748 2.849833 -1.125210      4.326367 0.03 
1 1 1 -25 19 5  o 18.10829 2.155659  48.71973       10.69223 18.48405      -35.6  47.57113       15.74837 49.70196       14.56328 17.17439 3.402385 17.79943 3.037391 -0.6250477     4.560917 0.04 
1 1 1 -25 19 6  o 5.569037 2.526092  -3.649771      8.508654 12.70806      157.7  -8.035337      12.38346 0.2722912      11.71080 6.302902 2.927125 7.138788 3.114795 -0.8358855     4.274343 0.01 
1 1 1 -25 19 7  o 12.42555 2.846472  24.44880       9.669080 4.550300      46.4   23.23981       14.92127 25.32396       12.69517 11.79474 3.896802 12.35772 3.512004 -0.5629740     5.245879 0.01 
1 1 1 -25 19 8  o 16.11211 2.872099  40.85929       12.45474 9.310159      -81.8  38.34982       16.59546 44.09543       18.84566 14.90270 3.930177 15.79731 4.198479 -0.8946056     5.750958 0.02 
1 1 1 -25 19 9  o 22.50350 2.255798  76.11060       13.99174 18.67953      -7.9   129.5363       41.69102 69.32944       14.85319 24.63976 6.091150 21.26545 2.550815 3.374319       6.603693 0.06 
1 1 1 -25 19 10 o 18.89594 2.175174  53.75604       11.27422 2.261578      -25.4  37.15258       17.44947 65.65412       14.77139 14.36408 4.128860 20.58055 2.628875 -6.216473      4.894739 0.01 
1 1 1 -25 19 11 o 7.419160 2.933967  6.287351       9.004963 20.63757      124.5  11.16709       14.60081 3.291804       11.43976 9.238904 3.708596 7.400636 3.151793 1.838268       4.866978 0.02 
1 1 1 -25 19 12 o 8.506030 3.376422  9.343731       11.96762 9.933632      140.9  0.2450171E-01  17.68299 17.21994       16.25640 8.196487 3.686745 10.32885 3.982844 -2.132359      5.427258 0.01 
1 1 1 -25 19 13 o 12.16636 3.451061  25.88529       12.27008 18.53447      -61.9  15.63511       16.36812 39.03468       18.53897 9.976569 3.952350 14.20619 4.301947 -4.229616      5.841902 0.04 
1 1 1 -25 19 14 o 12.29157 4.009181  28.70407       15.81503 10.28778      106.4  28.70407       15.81503 0.000000       0.000000 12.29157 4.009181 ?        ?        ?              ?        0.02 
1 1 1 -25 19 15 o 12.41749 2.628348  25.22359       8.833939 12.38196      172.3  5.410847       16.55867 33.10607       10.44442 8.363763 3.675044 14.19487 2.732708 -5.831112      4.579699 0.03 
1 1 1 -25 19 16 o 13.49876 2.516768  29.67505       9.142692 10.05155      -22.9  30.04375       17.02214 29.52556       10.83880 12.05558 4.161670 13.05104 3.030765 -0.9954615     5.148304 0.03 
1 1 1 -25 19 17 o 8.291265 3.256918  10.89306       11.03043 7.951477      -149.9 4.057077       16.28848 16.68331       14.99094 7.915394 3.551123 9.531577 3.780392 -1.616183      5.186698 0.01 
1 1 1 -25 19 18 o 7.943005 3.409961  7.962522       13.58604 4.841250      73.8   -33.80204      31.99553 17.14929       15.00606 7.556089 3.767318 9.448064 3.770812 -1.891975      5.330264 0.01 
1 1 1 -25 19 19 o 6.282623 2.958270  -5.279040      13.39278 8.878015      -61.6  -18.53192      29.51482 -1.842689      15.02913 7.709634 3.803819 6.904530 3.212689 0.8051043      4.978997 0.01 
1 1 1 -25 19 20 o 9.470012 3.911130  20.16664       16.80153 3.164142      96.0   0.000000       0.000000 20.16664       16.80153 ?        ?        9.470012 3.911130 ?              ?        0.01 
1 1 1 -25 19 21 f 8.711587 3.659734  16.30871       15.07958 2.236539      -106.1 29.04684       30.56513 12.21075       17.33632 9.552038 4.488767 8.231108 3.680328 1.320930       5.804639 0.01 
1 1 1 -25 19 22 o 5.907849 2.867702  -9.903701      14.83850 5.105222      50.2   -17.53123      28.94430 -7.184366      17.28233 7.137139 3.562313 6.459599 3.125851 0.6775408      4.739305 0.01 
1 1 1 -25 20 1  o 9.031603 3.505323  10.23304       12.65280 3.279613      -125.3 -19.26908      24.85515 20.55257       14.70008 8.300859 3.944404 11.29285 3.868563 -2.991988      5.524862 0.00 
1 1 1 -25 20 2  f 21.72178 1.973266  69.35461       11.84490 5.465822      -160.8 64.23068       16.41268 74.92423       17.11159 20.27626 2.986573 22.02175 2.847785 -1.745495      4.126682 0.01 
1 1 1 -25 20 3  o 25.09494 1.814902  91.81039       12.63880 2.481848      101.1  83.52720       17.33110 101.2193       18.47126 23.34847 2.706886 25.81094 2.596675 -2.462469      3.750993 0.01 
1 1 1 -25 20 4  o 15.87331 2.438656  38.39223       10.46965 6.179856      16.8   33.41123       14.73958 43.46446       14.87397 14.08116 3.699334 16.33766 3.370463 -2.256498      5.004507 0.01 
1 1 1 -25 20 5  o 16.96140 2.706038  44.61568       12.39287 10.38084      171.1  52.85331       15.27985 28.77948       21.18574 18.21339 3.114584 12.78032 4.621245 5.433073       5.572839 0.02 
1 1 1 -25 20 6  o 9.773558 3.382545  14.87852       11.24803 18.54686      -76.5  9.583342       13.79956 25.36108       19.41596 8.997812 3.607605 12.14605 4.419425 -3.148235      5.704922 0.02 
1 1 1 -25 20 7  o 4.749564 2.267540  -9.770411      8.414206 3.417487      145.5  -21.39737      12.14278 0.9692493      11.67025 5.070748 2.489606 7.161257 3.117225 -2.090509      3.989390 0.00 
1 1 1 -25 20 8  o 9.729465 3.124865  15.19764       9.630125 11.85759      -33.8  15.59565       14.46155 14.88053       12.90849 10.07454 3.786776 9.815669 3.598484 0.2588711      5.223864 0.02 
1 1 1 -25 20 9  o 4.778116 2.288419  -10.41387      8.717208 8.328742      128.7  -14.81948      13.56898 -7.317708      11.37513 5.932161 2.844836 5.988071 2.789194 -0.5590963E-01 3.984055 0.00 
1 1 1 -25 20 10 o 8.216257 3.711234  -0.7910061     18.13653 2.842156      75.2   0.000000       0.000000 -0.7910061     18.13653 ?        ?        8.216257 3.711234 ?              ?        0.00 
1 1 1 -25 20 11 o 10.94154 3.531854  20.75085       12.29159 5.406407      -92.8  8.184465       15.73719 40.40968       19.68343 8.825960 3.724964 14.37839 4.447884 -5.552434      5.801640 0.01 
1 1 1 -25 20 12 o 16.74045 2.092660  42.73664       9.574400 8.337576      172.8  31.66394       17.03080 47.85323       11.57707 12.83990 4.158412 17.47815 2.436960 -4.638250      4.819872 0.03 
1 1 1 -25 20 13 o 22.71675 1.763052  76.86654       11.10226 11.28434      1.2    48.75801       18.90480 91.66448       13.71683 15.81509 4.205912 24.58998 2.014206 -8.774886      4.663338 0.05 
1 1 1 -25 20 14 o 7.618461 3.160858  6.490117       11.04300 5.854815      157.1  13.88785       15.84433 -0.4980550     15.39949 9.374258 3.826655 7.461578 3.389997 1.912680       5.112277 0.01 
1 1 1 -25 20 15 o 11.12448 3.147714  22.10732       10.22064 10.82841      -82.5  20.68687       16.18063 23.05032       13.18373 10.33736 3.976838 10.96554 3.664113 -0.6281824     5.407491 0.03 
1 1 1 -25 20 16 o 10.04157 3.770572  19.62182       14.33026 11.16025      94.0   4.596696       28.94213 24.50171       16.49401 9.160027 4.324025 10.82513 4.049278 -1.665103      5.924006 0.02 
1 1 1 -25 20 17 f 11.89809 3.902945  29.97933       14.97822 1.857130      156.2  52.55550       30.62063 22.87845       17.17297 12.81431 5.284955 10.32485 4.061366 2.489463       6.665241 0.01 
1 1 1 -25 20 18 o 9.091247 3.647690  16.02953       14.11853 15.58762      -84.4  9.122732       29.28308 18.12133       16.11530 9.016328 4.283512 9.417429 3.853525 -0.4011011     5.761782 0.03 
1 1 1 -25 20 19 o 5.944346 2.874256  -11.13558      14.54040 6.528594      89.0   0.000000       0.000000 -11.13558      14.54040 ?        ?        5.944346 2.874256 ?              ?        0.01 
1 1 1 -25 20 20 o 5.061525 2.503624  -19.01118      13.07528 3.629112      77.7   -43.90446      28.24912 -12.22412      14.75043 6.437710 3.253242 5.831942 2.837335 0.6057682      4.316718 0.00 
1 1 1 -25 20 21 o 8.483916 3.605630  15.58059       14.91751 3.956672      -19.3  37.90794       30.72645 8.694955       17.06341 9.876286 4.594843 7.737306 3.535717 2.138979       5.797748 0.01 
1 1 1 -25 21 1  o 6.940748 2.912467  2.845126       9.533231 12.87125      -10.8  -5.096918      12.63075 13.35871       14.53244 6.667971 3.045135 9.787472 3.767928 -3.119501      4.844598 0.01 
1 1 1 -25 21 2  o 17.12526 3.052703  46.69761       14.07034 10.13581      -177.9 -3.135760      26.17631 66.94646       16.68585 9.538757 4.366588 20.62053 2.982814 -11.08177      5.288126 0.02 
1 1 1 -25 21 3  o 15.84935 2.508160  38.65961       10.73728 10.27073      73.5   44.96109       14.85069 31.75735       15.54252 16.58178 3.321445 13.52534 3.899495 3.056436       5.122310 0.02 
1 1 1 -25 21 4  o 9.437458 3.333951  13.69555       10.96111 7.379873      11.4   25.33759       13.57227 -8.139227      18.58712 12.18386 3.678996 7.743882 3.592823 4.439981       5.142313 0.01 
1 1 1 -25 21 5  o 12.65854 2.981261  26.01272       10.36855 10.54351      -170.1 18.31409       14.66870 33.70012       14.65799 10.60811 3.844004 13.97595 3.697348 -3.367843      5.333549 0.02 
1 1 1 -25 21 6  o 8.248408 3.283960  8.145166       11.35379 8.259433      -29.6  4.676224       13.93065 15.00849       19.59476 8.144115 3.473537 10.36778 4.246592 -2.223662      5.486256 0.01 
1 1 1 -25 21 7  o 7.959284 3.033757  8.465422       9.358335 5.668161      179.4  22.58096       13.83586 -3.438159      12.70563 11.39872 3.751785 6.779129 3.079668 4.619596       4.853890 0.01 
1 1 1 -25 21 8  o 5.021527 2.424371  -13.37422      10.24855 7.342262      108.4  -13.11673      12.76288 -13.84165      17.19601 5.812721 2.779902 6.866147 3.267833 -1.053425      4.290290 0.00 
1 1 1 -25 21 9  o 8.516842 3.430439  9.201431       12.53838 11.16880      -85.2  19.72741       17.09505 -3.053642      18.44579 10.71362 4.096227 7.978553 3.657287 2.735062       5.491341 0.01 
1 1 1 -25 21 10 o 14.91058 3.105628  37.31357       12.51691 5.397633      -104.2 23.77989       16.16805 57.55896       19.77484 11.34614 4.045039 17.56686 4.103594 -6.220717      5.762103 0.01 
1 1 1 -25 21 11 o 11.34331 2.762950  21.30825       8.674047 13.27605      97.4   -0.8891816     15.04340 32.36388       10.61662 7.442597 3.369111 14.02226 2.807927 -6.579664      4.385814 0.03 
1 1 1 -25 21 12 o 9.206907 3.163717  14.32200       9.833461 17.67459      3.5    13.28210       28.04168 14.46781       10.50025 10.19289 4.608370 9.250357 3.263531 0.9425364      5.646921 0.03 
1 1 1 -25 21 13 o 8.084761 2.930764  10.35582       8.527870 13.79384      -157.0 11.18340       15.82572 10.01718       10.12337 8.922284 3.748773 8.148559 3.142763 0.7737255      4.891856 0.02 
1 1 1 -25 21 14 o 12.22287 3.272625  27.14700       11.39773 4.454246      94.4   22.76566       17.15030 30.61281       15.25356 10.62402 4.092402 12.30856 3.930710 -1.684538      5.674349 0.01 
1 1 1 -25 21 15 o 10.67702 3.785758  22.89740       14.14404 6.062653      9.4    39.11106       28.93368 17.80623       16.21332 11.89110 5.036238 9.689486 3.901555 2.201612       6.370700 0.01 
1 1 1 -25 21 16 o 9.507523 3.687519  17.62859       13.99500 9.830974      141.3  24.36803       28.37936 15.46300       16.08713 10.26311 4.638464 9.173812 3.811374 1.089296       6.003493 0.02 
1 1 1 -25 21 17 o 7.149327 3.230092  2.722414       13.74853 1.569394      71.5   -20.01387      29.37877 9.097906       15.55718 7.595532 3.756278 8.122355 3.565789 -0.5268226     5.179235 0.00 
1 1 1 -25 21 18 o 9.207699 3.675165  17.97387       14.25556 6.036637      -47.3  79.40616       30.43369 0.7062144      16.13515 14.87187 5.512494 7.160075 3.330651 7.711791       6.440561 0.01 
1 1 1 -25 21 19 o 5.322931 2.604722  -14.44712      12.95549 6.893886      124.1  -19.49824      28.59699 -13.14269      14.53237 7.246739 3.604697 5.738604 2.797363 1.508135       4.562793 0.01 
1 1 1 -25 22 1  o 7.346156 2.987512  5.068036       9.613770 3.902194      150.7  -1.522406      12.60131 14.24588       14.87061 7.049515 3.145850 9.895814 3.811026 -2.846299      4.941689 0.00 
1 1 1 -25 22 2  o 6.165672 2.759325  -2.041067      9.768882 4.330135      100.7  -19.83151      13.00469 20.99788       14.79919 5.417470 2.642019 11.14281 3.878623 -5.725341      4.692972 0.00 
1 1 1 -25 22 3  o 19.93102 2.465569  61.08399       13.43711 9.247448      -81.4  48.12058       16.00312 92.06760       24.74064 16.90139 3.504127 22.99208 3.996413 -6.090693      5.315094 0.02 
1 1 1 -25 22 4  o 8.333739 3.384010  7.812314       12.31306 9.609550      55.5   0.7524297      26.14344 9.824768       13.95812 9.605311 4.384439 8.930700 3.611494 0.6746111      5.680334 0.01 
1 1 1 -25 22 5  o 10.22549 3.454152  17.37558       11.71399 6.838919      103.3  17.35332       14.22908 17.42238       20.63451 10.29181 3.777242 10.69296 4.366202 -0.4011431     5.773325 0.01 
1 1 1 -25 22 6  o 10.05132 3.452933  16.79973       11.71329 15.19796      -172.6 8.962536       14.28731 32.86628       20.45650 8.768409 3.612530 12.98777 4.557373 -4.219366      5.815498 0.02 
1 1 1 -25 22 7  f 11.90368 3.642878  25.15718       13.24686 3.338197      -9.8   13.76335       17.18066 41.86106       20.80242 9.778759 3.987410 14.45924 4.587214 -4.680476      6.077991 0.01 
1 1 1 -25 22 8  o 18.52191 2.590023  54.33073       13.03702 5.705060      -115.9 51.77039       16.22764 58.99125       21.89395 17.29454 3.479078 17.33466 4.486329 -0.4012108E-01 5.677246 0.02 
1 1 1 -25 22 9  o 9.511288 3.435943  15.08584       11.70817 1.486763      -79.8  27.08613       14.78103 -5.123779      19.18174 12.03743 3.871899 7.819229 3.635314 4.218196       5.311036 0.00 
1 1 1 -25 22 10 o 14.79719 2.456516  34.86772       9.799734 3.018520      128.4  32.87203       16.15083 36.03057       12.32853 13.00353 4.030115 14.51016 3.132936 -1.506634      5.104617 0.01 
1 1 1 -25 22 11 o 14.71625 2.453906  34.69920       9.734336 9.952724      9.6    25.39218       16.16684 39.99247       12.19219 11.36479 4.045613 15.41335 2.938448 -4.048555      5.000147 0.03 
1 1 1 -25 22 12 o 10.35021 3.237260  19.22255       10.39526 3.316750      -16.9  29.93314       15.76578 10.98471       13.82660 12.17864 4.004731 8.665436 3.560237 3.513206       5.358466 0.01 
1 1 1 -25 22 13 o 9.422411 3.783051  15.77871       15.19633 6.827305      -108.3 11.77724       28.78419 17.32498       17.89315 9.699513 4.490015 9.736581 4.030118 -0.3706741E-01 6.033413 0.01 
1 1 1 -25 22 14 o 6.432309 2.997143  -4.259209      13.15238 7.104361      116.4  -32.86628      26.17956 5.398778       15.21139 6.958854 3.459412 7.848097 3.481981 -0.8892426     4.908331 0.01 
1 1 1 -25 22 15 o 5.375502 2.625106  -15.85084      12.96383 1.878072      -109.2 -14.96838      25.56734 -16.15623      15.04067 7.529799 3.679181 5.829144 2.842462 1.700656       4.649297 0.00 
1 1 1 -25 22 16 o 8.451837 3.662029  11.69513       15.95290 8.168013      57.7   0.000000       0.000000 11.69513       15.95290 ?        ?        8.451837 3.662029 ?              ?        0.02 
1 1 1 -25 22 17 o 9.994379 3.763885  22.30979       14.30231 1.236037      -100.8 9.388184       28.26922 26.75518       16.58098 8.711547 4.158305 10.52425 4.031590 -1.812698      5.791823 0.00 
1 1 1 -25 22 18 o 9.362535 3.746228  19.90336       14.84930 4.804058      173.3  6.584714       29.40258 24.46351       17.20462 8.419561 4.074986 9.896482 4.006842 -1.476920      5.714919 0.01 
1 1 1 -25 23 2  o 6.918678 3.047058  0.1272655      11.44359 5.634530      -75.1  5.323838       13.64010 -12.22412      21.02892 8.159792 3.457000 7.809825 3.686396 0.3499670      5.053748 0.00 
1 1 1 -25 23 3  o 7.758159 3.212391  5.724600       11.37435 6.442670      29.7   8.952600       13.95472 -0.6651555     19.63345 8.736282 3.581623 8.474750 3.841372 0.2615328      5.252062 0.01 
1 1 1 -25 23 4  o 9.005602 3.396141  12.19119       11.65295 2.808070      -1.9   16.71087       13.97603 1.882984       21.10676 10.07810 3.735618 8.891901 4.011194 1.186200       5.481288 0.00 
1 1 1 -25 23 5  o 9.322882 4.098732  7.503290       20.62271 8.421206      158.4  0.000000       0.000000 7.503290       20.62271 ?        ?        9.322882 4.098732 ?              ?        0.01 
1 1 1 -25 23 6  o 5.752871 2.702286  -7.862650      11.05686 10.11998      -76.6  -4.492113      13.70335 -14.15102      18.71744 6.804716 3.131343 7.071228 3.377606 -0.2665119     4.605815 0.01 
1 1 1 -25 23 7  o 11.93855 3.430260  25.35838       12.04647 10.66750      35.8   19.78555       14.80314 36.28468       20.72777 10.50740 3.853291 13.16154 4.589673 -2.654140      5.992741 0.02 
1 1 1 -25 23 8  o 8.276852 3.290981  9.547970       11.38792 5.189000      168.5  9.967019       14.50428 8.874469       18.38792 8.721566 3.620865 9.014675 3.918554 -0.2931089     5.335329 0.01 
1 1 1 -25 23 9  o 10.16094 3.502800  18.59049       12.05744 8.345080      -128.2 3.798944       15.43779 41.72738       19.30772 7.952292 3.519038 14.09358 4.412460 -6.141286      5.643885 0.01 
1 1 1 -25 23 10 o 9.961751 3.059854  17.38376       9.335124 5.916058      37.6   18.37516       14.94707 16.74975       11.95296 9.991839 3.827760 9.674860 3.474672 0.3169794      5.169631 0.01 
1 1 1 -25 23 11 o 11.61388 3.301648  24.75204       11.21816 9.352359      25.5   36.75327       16.30172 13.95623       15.46137 13.39440 4.029235 9.174562 3.766623 4.219836       5.515631 0.02 
1 1 1 -25 23 12 o 9.959245 3.855817  19.47441       15.28098 13.51798      -113.0 70.60235       29.64018 0.9655545      17.83370 15.63894 5.485936 7.777436 3.576503 7.861505       6.548806 0.03 
1 1 1 -25 23 13 o 5.808437 2.804673  -12.77049      13.72757 4.092524      141.1  -48.69786      27.92098 -1.317325      15.76452 6.623144 3.332709 7.178306 3.322896 -0.5551615     4.706228 0.00 
1 1 1 -25 23 14 o 7.533148 3.358111  4.755011       14.31958 7.653153      -5.5   -3.594093      28.56733 7.556762       16.54872 8.354252 4.036892 8.112783 3.613681 0.2414684      5.418043 0.01 
1 1 1 -25 23 15 o 7.690367 3.381541  7.004899       14.04213 3.735648      129.8  -0.2144616     28.96003 9.223948       16.05584 8.403011 4.061452 8.152192 3.598992 0.2508192      5.426614 0.01 
1 1 1 -25 24 6  o 17.37614 2.869660  49.70980       13.44551 6.260398      24.7   48.75980       16.59620 51.52424       22.93616 16.38194 3.712219 15.41310 4.806779 0.9688368      6.073359 0.02 
1 1 1 -25 24 7  o 11.62273 3.605054  24.98663       12.92067 10.35205      130.7  6.971266       15.86146 60.51902       22.27584 8.437584 3.653696 17.04537 4.580142 -8.607784      5.858942 0.02 
1 1 1 -25 24 8  o 7.720324 3.217553  6.776970       11.51651 8.122186      115.0  4.152106       14.58833 11.11839       18.76152 7.830981 3.444909 9.189375 3.976475 -1.358394      5.261155 0.01 
1 1 1 -25 24 9  o 7.867708 3.130677  8.769026       10.31311 4.780299      -61.2  16.47100       15.25507 2.285935       13.99602 9.628006 3.815176 7.443791 3.319007 2.184215       5.056815 0.01 
1 1 1 -25 24 10 o 5.922011 2.860400  -14.04012      14.30563 4.204158      -45.9  -13.86457      27.81069 -14.10328      16.68190 8.098024 3.929689 6.429984 3.101565 1.668041       5.006213 0.00 
1 1 1 -25 24 11 o 7.977976 3.472159  6.948619       14.47410 12.12722      -96.9  8.414227       26.99800 6.357458       17.14650 9.219719 4.295320 8.220206 3.668844 0.9995127      5.648910 0.02 
1 1 1 -25 24 12 o 7.885007 3.441132  6.996032       14.29990 7.260056      140.9  -24.73087      26.83773 19.57463       16.89850 7.311825 3.611216 9.811025 3.971472 -2.499199      5.367818 0.01 
1 1 1 -24 0  1  o 8.397122 4.534005  14.22122       14.80252 75.41178      180.0  14.22122       14.80252 14.22122       14.80252 8.397122 4.534005 8.397122 4.534005 0.000000       0.000000 0.03 
1 1 1 -24 0  2  o 6.127839 3.868639  2.327892       14.09466 56.83991      0.0    2.327892       14.09466 2.327892       14.09466 6.127839 3.868639 6.127839 3.868639 0.000000       0.000000 0.02 
1 1 1 -24 0  3  o 59.07090 3.618627  497.2911       59.20226 24.04608      0.0    497.2911       59.20226 497.2911       59.20226 59.07090 3.618627 59.07090 3.618627 0.000000       0.000000 0.07 
1 1 1 -24 0  4  o 4.503814 3.153453  -15.20797      14.85240 4.035120      180.0  -15.20797      14.85240 -15.20797      14.85240 4.503814 3.153453 4.503814 3.153453 0.000000       0.000000 0.00 
1 1 1 -24 0  5  o 13.61670 4.859109  34.53775       16.86197 5.513179      0.0    34.53775       16.86197 34.53775       16.86197 13.61670 4.859109 13.61670 4.859109 0.000000       0.000000 0.00 
1 1 1 -24 0  6  o 44.29154 2.144584  276.8517       26.39594 20.34016      180.0  276.8517       26.39594 276.8517       26.39594 44.29154 2.144584 44.29154 2.144584 0.000000       0.000000 0.05 
1 1 1 -24 0  7  o 91.53556 2.157254  1176.366       55.10068 26.47755      0.0    1176.366       55.10068 1176.366       55.10068 91.53556 2.157254 91.53556 2.157254 0.000000       0.000000 0.14 
1 1 1 -24 0  8  o 6.176798 4.015437  -1.039461      16.63902 10.84236      180.0  -1.039461      16.63902 -1.039461      16.63902 6.176798 4.015437 6.176798 4.015437 0.000000       0.000000 0.00 
1 1 1 -24 0  9  o 21.13334 3.266166  67.15555       17.91517 44.99048      180.0  67.15555       17.91517 67.15555       17.91517 21.13334 3.266166 21.13334 3.266166 0.000000       0.000000 0.06 
1 1 1 -24 0  10 o 6.413202 3.988163  3.933681       14.39155 52.43800      0.0    3.933681       14.39155 3.933681       14.39155 6.413202 3.988163 6.413202 3.988163 0.000000       0.000000 0.02 
1 1 1 -24 0  11 o 17.64279 3.799301  49.51211       16.43369 8.788016      180.0  49.51211       16.43369 49.51211       16.43369 17.64279 3.799301 17.64279 3.799301 0.000000       0.000000 0.01 
1 1 1 -24 0  12 o 8.131667 4.473448  13.16376       14.68724 8.880327      180.0  13.16376       14.68724 13.16376       14.68724 8.131667 4.473448 8.131667 4.473448 0.000000       0.000000 0.01 
1 1 1 -24 0  13 o 28.76780 2.414275  118.7744       19.07853 1.771194      180.0  118.7744       19.07853 118.7744       19.07853 28.76780 2.414275 28.76780 2.414275 0.000000       0.000000 0.00 
1 1 1 -24 0  14 o 27.14407 3.866828  110.7447       27.60653 1.135830      0.0    110.7447       27.60653 110.7447       27.60653 27.14407 3.866828 27.14407 3.866828 0.000000       0.000000 0.00 
1 1 1 -24 0  15 o 46.99436 1.950585  311.7733       25.51015 23.20161      0.0    311.7733       25.51015 311.7733       25.51015 46.99436 1.950585 46.99436 1.950585 0.000000       0.000000 0.10 
1 1 1 -24 0  16 o 6.364552 3.907378  4.983305       13.39412 11.79343      0.0    4.983305       13.39412 4.983305       13.39412 6.364552 3.907378 6.364552 3.907378 0.000000       0.000000 0.01 
1 1 1 -24 0  17 o 53.92672 1.899787  410.4876       28.54265 7.801660      0.0    410.4876       28.54265 410.4876       28.54265 53.92672 1.899787 53.92672 1.899787 0.000000       0.000000 0.04 
1 1 1 -24 0  18 o 5.093046 3.493903  -10.08905      15.99507 19.39979      180.0  -10.08905      15.99507 -10.08905      15.99507 5.093046 3.493903 5.093046 3.493903 0.000000       0.000000 0.01 
1 1 1 -24 0  19 o 36.40641 2.007856  188.7068       20.28008 33.38260      0.0    188.7068       20.28008 188.7068       20.28008 36.40641 2.007856 36.40641 2.007856 0.000000       0.000000 0.15 
1 1 1 -24 0  20 o 8.760826 4.314779  16.63177       12.61129 13.78666      0.0    16.63177       12.61129 16.63177       12.61129 8.760826 4.314779 8.760826 4.314779 0.000000       0.000000 0.02 
1 1 1 -24 0  21 o 6.325391 3.785819  6.653530       11.91596 30.65668      180.0  6.653530       11.91596 6.653530       11.91596 6.325391 3.785819 6.325391 3.785819 0.000000       0.000000 0.03 
1 1 1 -24 0  22 o 27.88885 2.357936  113.5680       18.05907 4.481189      180.0  113.5680       18.05907 113.5680       18.05907 27.88885 2.357936 27.88885 2.357936 0.000000       0.000000 0.02 
1 1 1 -24 0  23 o 7.312188 3.246835  11.25132       7.005596 12.20276      0.0    11.25132       7.005596 11.25132       7.005596 7.312188 3.246835 7.312188 3.246835 0.000000       0.000000 0.02 
1 1 1 -24 0  24 o 17.46061 1.928946  45.13446       9.117234 6.356265      0.0    45.13446       9.117234 45.13446       9.117234 17.46061 1.928946 17.46061 1.928946 0.000000       0.000000 0.02 
1 1 1 -24 0  25 o 20.90297 1.906803  64.26761       10.91178 29.80545      180.0  64.26761       10.91178 64.26761       10.91178 20.90297 1.906803 20.90297 1.906803 0.000000       0.000000 0.12 
1 1 1 -24 0  26 o 22.89476 1.821585  76.93128       11.47715 16.32998      0.0    76.93128       11.47715 76.93128       11.47715 22.89476 1.821585 22.89476 1.821585 0.000000       0.000000 0.08 
1 1 1 -24 0  27 o 8.128231 5.132151  16.80172       24.81328 4.905931      180.0  16.80172       24.81328 16.80172       24.81328 8.128231 5.132151 8.128231 5.132151 0.000000       0.000000 0.01 
1 1 1 -24 0  28 o 14.79347 3.075094  37.43836       11.20974 0.3955748     180.0  37.43836       11.20974 37.43836       11.20974 14.79347 3.075094 14.79347 3.075094 0.000000       0.000000 0.00 
1 1 1 -24 0  29 o 5.160331 3.289242  4.106434       10.47614 4.525728      0.0    4.106434       10.47614 4.106434       10.47614 5.160331 3.289242 5.160331 3.289242 0.000000       0.000000 0.01 
1 1 1 -24 0  30 o 4.764925 3.119809  2.126849       10.30497 0.4081088E-01 180.0  2.126849       10.30497 2.126849       10.30497 4.764925 3.119809 4.764925 3.119809 0.000000       0.000000 0.00 
1 1 1 -24 0  31 o 12.38476 3.999722  33.19156       12.22363 4.116285      180.0  33.19156       12.22363 33.19156       12.22363 12.38476 3.999722 12.38476 3.999722 0.000000       0.000000 0.02 
1 1 1 -24 1  1  o 45.00783 1.928638  285.0190       24.19588 12.28765      -20.5  277.1131       27.48596 312.2392       51.00119 44.32511 2.226606 46.59624 3.954914 -2.271137      4.538625 0.03 
1 1 1 -24 1  2  o 63.35016 1.790704  563.6130       31.66258 16.67996      -170.8 549.1531       36.50981 607.4819       63.59236 62.47054 2.094779 65.29305 3.498776 -2.822506      4.077932 0.05 
1 1 1 -24 1  3  o 88.11414 1.535927  1088.198       37.81176 27.45801      170.7  1079.903       53.54722 1096.447       53.40090 87.62921 2.187143 88.30392 2.164501 -0.6747131     3.077119 0.12 
1 1 1 -24 1  4  o 95.22173 1.859577  1272.758       49.47218 22.28621      -63.7  1329.165       94.00459 1251.151       58.18101 96.66678 3.486365 94.31715 2.207901 2.349625       4.126690 0.11 
1 1 1 -24 1  5  o 37.70291 1.973677  200.2014       20.71795 4.239304      -146.7 222.4824       44.89032 194.1710       23.35396 39.23081 4.158841 37.08119 2.265024 2.149624       4.735641 0.01 
1 1 1 -24 1  6  o 29.79388 1.749611  124.9682       14.49985 30.11575      -28.7  135.9973       20.95835 114.8427       20.08151 30.97646 2.441389 28.42877 2.555538 2.547697       3.534283 0.05 
1 1 1 -24 1  7  o 53.47055 1.604214  401.2618       23.93847 10.67253      48.3   421.0933       39.58993 389.8324       30.05521 54.57304 2.604057 52.62576 2.048050 1.947285       3.312948 0.03 
1 1 1 -24 1  8  o 39.73170 1.527763  221.6301       16.92754 33.12832      91.4   212.9779       23.94728 230.2706       23.93104 38.83941 2.216047 40.40656 2.127314 -1.567150      3.071861 0.08 
1 1 1 -24 1  9  o 34.95679 1.770937  171.9977       17.23965 20.64952      19.2   156.9617       21.99715 195.9373       27.75609 33.28608 2.381064 37.14136 2.693083 -3.855286      3.594741 0.04 
1 1 1 -24 1  10 o 23.54705 1.922272  78.45762       12.53632 26.49479      -119.6 71.14003       17.96543 85.40232       17.50172 22.21083 2.969417 24.45001 2.601989 -2.239182      3.948137 0.04 
1 1 1 -24 1  11 o 21.01340 2.059721  62.75552       11.93732 18.67664      -168.6 75.13170       17.17155 51.18048       16.60648 22.87410 2.741467 18.69046 3.300804 4.183641       4.290798 0.03 
1 1 1 -24 1  12 o 42.90455 1.449950  258.5563       17.35572 21.23111      -41.9  226.9016       24.46718 290.6153       24.62296 40.04530 2.195260 45.39325 1.946023 -5.347954      2.933628 0.07 
1 1 1 -24 1  13 o 34.94894 1.804899  172.3454       17.56402 14.50055      84.2   185.4447       21.71553 147.5641       29.86811 36.18040 2.158064 31.91576 3.401969 4.264637       4.028726 0.04 
1 1 1 -24 1  14 o 86.80267 1.448632  1058.206       35.13194 14.39290      33.8   1062.409       49.88743 1054.071       49.48315 86.73933 2.058563 86.40219 2.049849 0.3371429      2.905092 0.11 
1 1 1 -24 1  15 o 44.23833 1.624291  275.8289       20.04174 37.37873      7.7    271.3712       35.63163 277.8918       24.23963 43.43927 2.953472 44.31384 1.962703 -0.8745651     3.546153 0.15 
1 1 1 -24 1  16 o 29.68201 1.563214  124.3946       12.91781 13.91781      175.4  116.0667       18.31120 132.6453       18.22617 28.48492 2.320962 30.51155 2.151864 -2.026632      3.165025 0.04 
1 1 1 -24 1  17 o 39.19179 1.618791  217.0435       17.68727 7.994737      61.1   179.4373       29.90585 237.2744       21.93484 35.09834 3.080939 40.88544 1.925649 -5.787098      3.633223 0.03 
1 1 1 -24 1  18 o 41.33385 1.360182  240.8383       15.68635 3.704187      -166.0 244.1189       22.41129 237.6877       21.96320 41.42212 1.941934 40.87680 1.928564 0.5453224      2.736872 0.02 
1 1 1 -24 1  19 f 9.450127 3.226010  12.36325       10.22044 16.11597      57.2   8.339698       12.43978 20.72046       17.92827 8.960061 3.476207 12.10059 4.264801 -3.140530      5.502048 0.02 
1 1 1 -24 1  20 o 11.14288 2.849493  18.87040       8.904943 13.78762      173.8  15.07544       12.61879 22.63508       12.56834 10.33456 3.582420 12.11896 3.510403 -1.784404      5.015642 0.02 
1 1 1 -24 1  21 o 23.49069 1.696791  79.10947       11.06109 22.74311      -113.7 86.30798       16.14616 72.74361       15.18366 24.23327 2.416971 22.19568 2.491445 2.037584       3.471173 0.08 
1 1 1 -24 1  22 o 26.44134 1.412254  99.68062       10.39510 14.03100      -161.6 97.58524       16.88847 100.9587       13.18966 25.69267 2.379760 26.44784 1.795624 -0.7551670     2.981195 0.06 
1 1 1 -24 1  23 o 27.04987 1.131361  103.8423       8.531343 8.532612      -134.4 96.50276       12.06098 111.1919       12.06931 25.83122 1.680313 27.79863 1.560251 -1.967409      2.292997 0.04 
1 1 1 -24 1  24 o 14.80796 1.474466  31.81739       6.019176 6.707386      17.2   31.59433       8.610597 32.03056       8.417487 14.43776 2.204401 14.57540 2.129941 -0.1376410     3.065295 0.02 
1 1 1 -24 1  25 o 13.93180 1.610164  28.57374       6.152201 14.42315      162.0  25.50381       8.535617 31.89295       8.875379 12.72052 2.490877 14.38148 2.285245 -1.660963      3.380357 0.04 
1 1 1 -24 1  26 o 20.45827 1.426446  61.07952       8.102256 6.239543      -2.3   55.45185       12.54774 65.10393       10.61089 18.73428 2.456391 20.83455 1.841826 -2.100269      3.070209 0.03 
1 1 1 -24 1  27 o 6.766530 2.312032  7.026084       5.249835 5.822428      -9.1   5.349407       7.284917 8.837605       7.572190 6.614688 2.631495 7.549402 2.757933 -0.9347134     3.811950 0.01 
1 1 1 -24 1  28 o 10.16599 3.067392  19.06190       9.437318 10.11062      -132.2 15.88368       10.28476 35.99822       23.74168 9.235549 3.232130 11.58690 4.701194 -2.351352      5.705075 0.02 
1 1 1 -24 1  29 o 9.260686 2.758104  15.66749       7.667447 3.486002      -123.4 13.06639       10.67945 18.43470       11.01515 8.347817 3.225710 9.524021 3.344039 -1.176204      4.646268 0.01 
1 1 1 -24 1  30 o 10.07205 2.741260  18.97217       7.918639 5.693820      36.1   17.80457       11.26580 20.11235       11.13268 9.104214 3.357638 9.648418 3.363670 -0.5442047     4.752685 0.02 
1 1 1 -24 1  31 o 6.337783 2.637104  5.913024       7.718101 3.824825      -133.4 8.671349       10.86812 3.106544       10.96258 7.115770 3.052256 6.328623 2.869316 0.7871470      4.189182 0.01 
1 1 1 -24 2  1  o 38.41619 2.027064  207.9727       21.67968 62.90292      54.6   207.0875       24.62448 211.0241       45.71741 38.28392 2.312972 38.10682 4.373218 0.1770935      4.947209 0.12 
1 1 1 -24 2  2  o 30.31813 1.746556  129.3915       14.73173 29.07143      -93.0  141.1510       21.11297 118.2341       20.56545 31.56549 2.412285 28.84299 2.579230 2.722498       3.531507 0.04 
1 1 1 -24 2  3  o 37.98277 1.605043  202.6328       16.99434 35.57994      -159.9 210.0288       24.50589 195.7807       23.58764 38.56556 2.284600 37.23092 2.278531 1.334644       3.226624 0.07 
1 1 1 -24 2  4  o 29.71603 1.754326  124.3217       14.50025 36.40001      -19.0  141.2188       21.19493 109.4547       19.88097 31.57311 2.421197 27.74149 2.595178 3.831617       3.549246 0.06 
1 1 1 -24 2  5  o 8.444604 3.594686  0.3000281      14.86832 20.19281      -94.0  0.000000       0.000000 0.3000281      14.86832 ?        ?        8.444604 3.594686 ?              ?        0.01 
1 1 1 -24 2  6  o 26.30092 2.350697  98.16406       17.09152 24.48797      60.1   66.11451       38.82880 105.8661       19.03475 20.95989 6.197804 27.28948 2.525188 -6.329590      6.692485 0.04 
1 1 1 -24 2  7  o 86.60423 1.495210  1051.254       36.17864 30.78723      63.5   1066.099       52.23442 1037.567       50.15741 87.05961 2.147480 85.90231 2.089871 1.157303       2.996537 0.15 
1 1 1 -24 2  8  o 49.87220 1.456616  348.8953       20.27444 50.33006      -127.9 349.6619       29.16734 348.1786       28.20182 49.81638 2.100338 49.72354 2.034334 0.9284592E-01  2.924028 0.15 
1 1 1 -24 2  9  o 24.12654 1.941516  82.33710       12.97679 46.83069      77.8   61.15175       18.79146 101.6502       17.94191 20.47050 3.405229 26.73916 2.428100 -6.268658      4.182254 0.07 
1 1 1 -24 2  10 o 42.61481 1.472898  254.9596       17.51018 21.88869      -120.0 271.3072       25.55507 240.4923       24.04054 43.85218 2.091843 41.28106 2.091219 2.571121       2.957872 0.06 
1 1 1 -24 2  11 o 20.36332 3.077543  60.21873       16.96334 26.47643      -48.0  60.21873       16.96334 0.000000       0.000000 20.36332 3.077543 ?        ?        ?              ?        0.04 
1 1 1 -24 2  12 o 50.69469 1.397729  360.7530       19.77797 33.59811      128.5  349.4056       28.23727 371.6812       27.71070 49.75539 2.035587 51.34442 1.935180 -1.589027      2.808654 0.13 
1 1 1 -24 2  13 o 47.50563 1.402532  316.9786       18.59486 15.80178      -61.5  310.4578       26.54271 323.2636       26.05821 46.87466 2.031555 47.85371 1.953133 -0.9790421     2.818145 0.06 
1 1 1 -24 2  14 o 27.00326 1.668089  102.9791       12.52336 16.78394      36.5   112.5374       18.06390 94.13334       17.37746 28.09552 2.321963 25.64734 2.455054 2.448175       3.379172 0.04 
1 1 1 -24 2  15 o 16.98714 2.328852  41.67336       10.76217 33.61947      -89.3  47.78142       15.99371 36.61914       14.54870 17.94830 3.311412 15.63921 3.424729 2.309082       4.763844 0.05 
1 1 1 -24 2  16 o 21.85100 2.572674  69.03693       15.40540 8.390702      137.0  0.000000       0.000000 69.03693       15.40540 ?        ?        21.85100 2.572674 ?              ?        0.02 
1 1 1 -24 2  17 o 8.985250 3.089859  10.81087       9.380222 10.92168      -158.6 31.00461       13.66102 -7.203212      12.90271 14.30357 3.457127 6.795030 3.093356 7.508536       4.639027 0.01 
1 1 1 -24 2  18 o 9.751601 3.024553  13.84953       9.094710 18.96062      171.6  33.88653       13.44362 -3.059117      12.34964 14.95017 3.306376 7.114206 3.147843 7.835960       4.565198 0.02 
1 1 1 -24 2  19 o 40.57429 1.370829  232.4701       15.51747 15.60575      -90.9  223.5212       22.11396 241.1506       21.77988 39.54227 2.008253 41.12400 1.900753 -1.581726      2.765129 0.07 
1 1 1 -24 2  20 o 36.80539 1.400023  191.7923       14.37027 7.840465      8.2    207.4188       20.62626 177.0533       20.03202 38.04398 1.947021 35.09225 2.052117 2.951729       2.828794 0.04 
1 1 1 -24 2  21 o 8.306290 3.167395  7.971361       10.20378 8.796690      -150.5 2.435933       12.87913 17.30397       16.72294 7.925253 3.358478 11.12084 4.092636 -3.195582      5.294246 0.01 
1 1 1 -24 2  22 o 4.706372 2.028892  -0.1829096     4.847948 11.82285      -170.0 -3.834799      12.80558 0.4280583      5.237808 6.979069 3.138410 5.029705 2.137023 1.949364       3.796905 0.01 
1 1 1 -24 2  23 o 3.199166 1.519059  -4.356482      3.672968 11.18736      27.8   -13.04386      5.152843 4.616630       5.236898 3.031360 1.511453 6.166135 2.286485 -3.134775      2.740895 0.00 
1 1 1 -24 2  24 o 4.861487 1.965383  1.776258       4.132465 21.94589      -146.3 -0.6249822     5.800178 4.251786       5.889216 4.985308 2.183247 6.198230 2.395320 -1.212922      3.241007 0.02 
1 1 1 -24 2  25 o 9.148191 2.215964  13.08487       5.603270 30.44246      85.8   12.48023       8.465909 13.55622       7.474762 8.857965 2.935565 9.177436 2.720734 -0.3194714     4.002491 0.05 
1 1 1 -24 2  26 o 15.39045 1.609163  35.11875       6.817163 18.69519      -67.1  33.03358       9.954206 36.96062       9.355474 14.30669 2.585464 15.39848 2.240237 -1.091791      3.421007 0.06 
1 1 1 -24 2  27 o 12.22573 1.885939  23.06068       6.234949 7.058026      -8.7   26.11315       8.991609 20.23364       8.653222 12.48121 2.659914 10.82681 2.829664 1.654405       3.883573 0.02 
1 1 1 -24 2  28 o 6.307089 2.522123  4.961716       6.726382 8.112667      161.0  -0.8378601     9.361004 11.15264       9.671684 5.885146 2.661509 8.113947 3.086175 -2.228801      4.075305 0.01 
1 1 1 -24 2  29 o 9.207816 3.293229  17.02642       10.72520 6.222629      -54.0  17.02642       10.72520 0.000000       0.000000 9.207816 3.293229 ?        ?        ?              ?        0.02 
1 1 1 -24 2  30 o 6.920033 2.700650  7.941012       7.543187 2.558684      53.0   0.4977575      10.33559 16.42415       11.03398 6.045613 2.758503 8.812227 3.308687 -2.766614      4.307755 0.00 
1 1 1 -24 2  31 o 11.55644 2.651496  25.08094       8.378950 10.64716      130.2  20.89555       12.08009 28.96149       11.63187 9.309524 3.468751 11.31853 3.403259 -2.009008      4.859465 0.04 
1 1 1 -24 3  1  o 58.78692 1.515438  484.7604       24.86952 31.58368      110.3  498.7170       34.98172 470.4979       35.36300 59.51460 2.107136 57.78485 2.194392 1.729748       3.042265 0.09 
1 1 1 -24 3  2  o 18.28690 2.414211  47.91150       12.03361 18.17182      126.1  50.66702       17.08118 45.19631       16.95571 18.60672 3.411450 17.51552 3.585669 1.091202       4.949244 0.02 
1 1 1 -24 3  3  o 23.94460 2.001132  81.11265       13.26503 15.82320      -50.4  89.85164       19.39936 73.43840       18.17920 25.06414 2.819107 22.60181 2.949132 2.462326       4.079797 0.02 
1 1 1 -24 3  4  o 34.25912 1.743118  165.1071       16.62968 18.97923      -148.9 180.7550       26.81871 155.3320       21.19672 35.68042 2.710559 33.13918 2.303713 2.541245       3.557278 0.03 
1 1 1 -24 3  5  o 78.16776 1.477318  856.3095       32.26358 31.55271      88.4   862.9192       46.58554 850.2169       44.72639 78.30487 2.131354 77.74461 2.060943 0.5602646      2.964820 0.13 
1 1 1 -24 3  6  o 45.18400 1.519169  286.5071       19.15066 5.905672      -59.0  256.9091       27.62485 313.8922       26.57206 42.64967 2.327137 47.21590 2.018970 -4.566223      3.080878 0.02 
1 1 1 -24 3  7  o 44.27493 1.823611  275.7034       22.50974 42.41530      -101.6 240.0518       46.14686 286.8346       25.78542 40.73587 4.110837 45.12145 2.050771 -4.385582      4.593978 0.11 
1 1 1 -24 3  8  o 13.94057 2.960100  28.54577       11.17251 36.12646      -5.9   45.06250       17.26325 16.64184       14.65567 17.46244 3.655848 11.24572 3.862381 6.216718       5.318197 0.03 
1 1 1 -24 3  9  o 37.47250 1.542736  197.2807       16.11705 27.14629      -173.6 202.5145       23.65753 192.7478       22.01672 37.84776 2.247389 36.94091 2.142405 0.9068489      3.104940 0.06 
1 1 1 -24 3  10 o 25.53239 2.249897  92.59592       15.88561 17.79488      -85.3  91.45761       19.10927 95.14225       28.58060 25.27097 2.750867 25.39819 4.172469 -0.1272182     4.997675 0.03 
1 1 1 -24 3  11 o 9.385816 3.260413  11.35825       10.45483 40.43078      74.7   15.02041       15.50903 8.307911       14.15438 11.01711 3.957785 9.506969 3.702528 1.510139       5.419666 0.03 
1 1 1 -24 3  12 o 41.08391 1.673893  237.6024       19.17343 24.65468      -178.7 245.5952       24.49753 224.9650       30.80370 41.67751 2.110698 39.70296 2.794812 1.974541       3.502288 0.08 
1 1 1 -24 3  13 o 16.11928 2.397242  37.56141       10.46801 34.35156      -49.8  35.36713       15.42097 39.43657       14.25562 15.37282 3.645969 16.32892 3.239169 -0.9560947     4.877018 0.04 
1 1 1 -24 3  14 o 24.74957 1.917136  86.90485       13.15329 6.866106      111.6  74.86102       21.53753 94.06885       16.61082 22.53440 3.537259 25.66144 2.342666 -3.127043      4.242675 0.01 
1 1 1 -24 3  15 o 22.09407 1.871429  69.38704       11.44351 9.964386      -178.5 91.12167       17.13269 51.87984       15.37650 25.19694 2.465206 18.79526 3.031284 6.401676       3.907163 0.02 
1 1 1 -24 3  16 o 15.94980 2.311997  36.88963       10.00272 24.36975      -84.1  32.36934       14.51942 40.97304       13.79995 14.62653 3.582027 16.61548 3.086304 -1.988950      4.728233 0.04 
1 1 1 -24 3  17 o 18.10796 2.064596  47.13488       10.25878 22.34298      57.5   56.05289       14.87160 39.03843       14.17003 19.55539 2.801908 16.12495 3.257557 3.430441       4.296785 0.04 
1 1 1 -24 3  18 o 52.05313 1.561402  383.0248       22.68199 6.629057      -125.5 382.5169       40.58643 383.2555       27.35195 51.32665 2.841352 51.92757 1.888440 -0.6009216     3.411669 0.04 
1 1 1 -24 3  19 o 29.44434 1.526099  122.9240       12.51154 17.09037      4.3    130.0620       18.06708 116.3465       17.34310 30.06915 2.165077 28.41753 2.201545 1.651617       3.087776 0.06 
1 1 1 -24 3  20 o 30.35420 1.754357  131.6396       14.81471 9.496974      18.3   134.4068       18.36301 126.4808       25.07286 30.49535 2.169425 29.05758 3.138120 1.437767       3.814997 0.04 
1 1 1 -24 3  21 o 16.46546 2.180966  39.85936       9.786570 38.09531      164.6  40.65720       14.39357 39.17341       13.34629 16.15445 3.300704 15.93747 3.108983 0.2169724      4.534360 0.09 
1 1 1 -24 3  22 o 5.053798 2.143718  0.5091013      5.255873 26.39404      1.1    2.168061       12.53255 0.1550594      5.789606 7.715277 3.292747 5.201705 2.229429 2.513572       3.976497 0.02 
1 1 1 -24 3  23 o 17.84735 1.611122  46.17109       7.947237 11.78582      131.7  51.50631       15.85511 44.38088       9.184293 17.92101 3.287741 17.36232 1.925677 0.5586910      3.810180 0.04 
1 1 1 -24 3  24 o 22.43642 1.249590  72.06659       7.802123 9.001166      -132.5 64.64335       11.22819 78.99730       10.84930 20.88826 1.946363 23.27100 1.679999 -2.382740      2.571133 0.04 
1 1 1 -24 3  25 o 16.29340 1.485183  38.73797       6.686625 17.30372      20.7   46.54107       9.582262 31.33205       9.335207 17.59156 1.984213 14.13330 2.453040 3.458254       3.155076 0.06 
1 1 1 -24 3  26 o 22.79360 1.328762  75.42412       8.425267 3.203932      1.3    85.82125       12.02480 65.39782       11.80840 23.94090 1.811173 20.67132 2.072546 3.269583       2.752416 0.02 
1 1 1 -24 3  27 o 6.555477 2.386598  6.277743       5.663327 12.21857      149.6  10.16853       8.021745 2.411288       7.996623 7.918118 2.846156 6.138615 2.625309 1.779503       3.872060 0.02 
1 1 1 -24 3  28 o 5.572487 2.404274  1.579077       6.818883 2.327984      163.1  -6.043658      9.080701 11.43493       10.32550 5.149449 2.428143 8.190889 3.169986 -3.041440      3.993080 0.00 
1 1 1 -24 3  29 o 7.479397 2.760610  9.670518       7.618205 1.990806      -51.4  6.005576       11.04731 12.99369       10.51959 7.061054 3.053422 8.295424 3.202542 -1.234370      4.424891 0.00 
1 1 1 -24 3  30 o 5.201008 2.454931  -4.629380      9.325040 4.868792      77.0   -6.508775      9.971405 8.473428       26.32871 5.176073 2.470419 8.138160 3.918199 -2.962087      4.631981 0.01 
1 1 1 -24 3  31 o 5.185753 2.538251  -11.80864      12.32653 1.975515      161.2  9.523773       24.43848 -19.08767      14.27548 7.760150 3.745867 5.144078 2.556794 2.616073       4.535275 0.00 
1 1 1 -24 4  1  o 48.00382 1.525287  323.3988       20.43086 47.65527      -7.3   327.4372       29.31753 319.5858       28.48754 48.18714 2.183308 47.61210 2.147067 0.5750389      3.062145 0.11 
1 1 1 -24 4  2  o 26.71306 1.860417  100.6919       13.79819 55.65042      -137.4 87.99321       19.68122 112.9670       19.35016 24.77645 2.897840 28.19818 2.481422 -3.421726      3.815093 0.08 
1 1 1 -24 4  3  o 28.73136 2.038611  116.6142       16.25817 26.42779      90.8   125.7169       23.36595 108.0711       22.63644 29.68510 2.852371 27.47162 2.997851 2.213486       4.138011 0.04 
1 1 1 -24 4  4  o 76.60468 1.487467  822.5234       31.83564 35.89520      -99.9  834.9745       46.17188 811.2393       43.95471 77.01324 2.147958 75.92978 2.073907 1.083458       2.985769 0.15 
1 1 1 -24 4  5  f 10.98183 3.199091  17.44979       10.41134 11.72315      108.2  37.71488       15.76329 1.768943       13.86620 15.96486 3.617985 8.376584 3.513590 7.588281       5.043325 0.01 
1 1 1 -24 4  6  o 40.62297 1.524775  231.6881       17.27495 22.01811      -58.0  239.1925       25.47095 225.2958       23.50789 41.16203 2.223064 39.96545 2.112826 1.196575       3.066929 0.05 
1 1 1 -24 4  7  o 65.17225 1.437432  595.3201       26.17345 41.09064      -62.3  572.7075       37.52629 616.7406       36.52376 63.76649 2.109261 66.20763 1.976712 -2.441132      2.890739 0.16 
1 1 1 -24 4  8  o 17.56313 3.015717  44.92760       14.26513 63.30775      117.8  29.61976       35.63911 47.84800       15.56651 15.86251 5.948364 18.09824 3.195327 -2.235725      6.752270 0.07 
1 1 1 -24 4  9  o 18.30393 4.223420  50.11261       21.15924 35.16354      -32.6  76.17873       35.42430 35.65447       26.38271 22.30596 5.672235 15.81655 5.179429 6.489414       7.681193 0.04 
1 1 1 -24 4  10 o 27.26903 1.769279  104.9257       13.40682 23.56607      -11.6  94.20705       19.73987 114.1035       18.26601 25.63282 2.801954 28.34196 2.327244 -2.709145      3.642391 0.04 
1 1 1 -24 4  11 o 12.92986 2.986430  24.70738       10.57095 15.07111      -171.3 21.23623       16.61448 27.06825       13.70210 12.38180 4.112727 13.50346 3.575882 -1.121659      5.449904 0.01 
1 1 1 -24 4  12 o 7.574549 3.069180  3.587984       10.10365 19.32243      18.9   15.21938       15.56877 -4.874969      13.28004 11.04167 3.965549 7.250425 3.232881 3.791246       5.116356 0.01 
1 1 1 -24 4  13 o 14.06091 3.506440  29.54666       13.72745 8.526961      -5.3   39.62669       18.93810 18.38678       19.92669 16.19587 4.162732 12.22130 4.472474 3.974569       6.109940 0.01 
1 1 1 -24 4  14 o 46.75804 1.381022  307.2936       18.02153 27.49975      170.0  298.3214       26.24083 315.3034       24.79330 45.90070 2.051380 47.24115 1.882233 -1.340446      2.784055 0.11 
1 1 1 -24 4  15 o 33.09149 1.520511  154.3925       14.02021 9.636129      -67.1  146.6361       20.59333 161.0936       19.14133 32.05287 2.315184 33.68037 2.043776 -1.627502      3.088219 0.03 
1 1 1 -24 4  16 o 36.16347 1.432160  184.3006       14.44151 28.58450      -14.6  186.3915       20.87345 182.3808       20.00123 36.19691 2.072675 35.82449 2.006340 0.3724213      2.884681 0.10 
1 1 1 -24 4  17 o 43.32985 1.361172  264.4883       16.45780 27.56257      163.2  259.1852       23.53811 269.5607       23.02023 42.69445 1.978663 43.57359 1.895465 -0.8791351     2.740054 0.13 
1 1 1 -24 4  18 o 16.65185 2.231897  40.29144       10.12235 53.47497      38.6   31.17801       14.83019 48.24036       13.85033 14.22688 3.697561 18.05102 2.840011 -3.824141      4.662362 0.10 
1 1 1 -24 4  19 o 23.68744 2.498514  81.86492       16.28644 14.23488      -143.8 100.5658       25.84779 69.55200       20.97358 25.67390 3.711012 21.30751 3.654640 4.366385       5.208455 0.04 
1 1 1 -24 4  20 o 14.11547 2.533027  29.78323       9.622501 8.210970      -91.0  42.32967       14.94068 20.89022       12.57866 16.55684 3.345110 11.65288 3.546621 4.903960       4.875273 0.02 
1 1 1 -24 4  21 o 13.59284 1.834552  26.93865       6.789382 20.01018      108.7  32.71850       14.17633 25.21836       7.734046 14.33468 3.556732 13.02691 2.203468 1.307776       4.183971 0.04 
1 1 1 -24 4  22 o 18.89120 1.530198  51.30466       8.007326 10.16839      67.0   46.41387       16.02646 52.93172       9.243794 17.01063 3.489298 19.10824 1.750928 -2.097610      3.903966 0.03 
1 1 1 -24 4  23 o 8.167900 3.232966  7.508202       10.94294 5.465121      -67.9  5.511262       13.91572 10.74408       17.71412 8.404382 3.522198 9.797531 4.028043 -1.393149      5.350795 0.01 
1 1 1 -24 4  24 o 8.767018 2.014073  11.76907       4.829421 8.529026      85.8   7.882398       6.894956 15.51229       6.766520 7.450982 2.643082 9.934101 2.452820 -2.483119      3.605858 0.01 
1 1 1 -24 4  25 o 16.31901 1.455696  38.82932       6.567450 8.047629      37.9   46.48946       9.406617 31.54442       9.173329 17.59137 1.946439 14.20040 2.397416 3.390968       3.088078 0.03 
1 1 1 -24 4  26 o 4.819757 2.039447  0.9703286      4.737570 9.214589      -135.9 9.684470       6.549886 -8.590723      6.860793 7.805895 2.581913 4.175879 2.007859 3.630017       3.270746 0.01 
1 1 1 -24 4  27 o 13.13717 1.970942  26.89099       7.011187 8.905977      -40.1  26.60862       9.414470 27.24260       10.50567 12.46341 2.774950 12.36337 3.058453 0.1000452      4.129707 0.03 
1 1 1 -24 4  28 o 15.91615 1.934224  39.67876       8.424770 3.809006      104.1  47.47084       12.45278 33.10220       11.44035 16.53216 2.795595 13.41451 3.112733 3.117652       4.183833 0.02 
1 1 1 -24 4  29 o 7.969309 2.798939  11.52478       7.717122 4.475945      -113.9 0.9777499      10.84511 22.34275       10.98353 6.300672 2.855552 10.40721 3.336709 -4.106536      4.391788 0.01 
1 1 1 -24 4  30 o 5.557796 2.675539  -7.999845      12.26807 3.162678      62.7   -15.29495      24.82035 -5.641413      14.11250 6.873553 3.408668 6.090483 2.915555 0.7830701      4.485474 0.00 
1 1 1 -24 4  31 o 5.301769 2.505591  -3.654264      9.769626 3.341348      -114.4 -7.679319      10.54663 20.68227       25.93327 5.100664 2.461787 8.385096 3.997008 -3.284432      4.694302 0.00 
1 1 1 -24 5  1  o 39.06141 1.708995  214.5677       18.60575 25.45329      -65.3  209.1143       28.72049 218.5114       24.42365 38.37150 2.696158 39.32830 2.231932 -0.9568024     3.500113 0.05 
1 1 1 -24 5  2  o 10.61419 3.248750  16.05392       10.53502 31.13373      58.2   12.31255       15.31185 19.41713       14.51741 10.49971 3.906625 11.82187 3.840146 -1.322153      5.477996 0.02 
1 1 1 -24 5  3  o 36.27735 1.610028  184.9634       16.27783 22.56929      -75.5  176.8060       23.41883 192.5882       22.64150 35.33779 2.385990 36.92287 2.204862 -1.585083      3.248748 0.04 
1 1 1 -24 5  4  o 21.92119 2.232283  68.34088       13.48121 30.91151      150.8  85.13070       18.68971 50.13015       19.46450 24.38239 2.793974 18.39051 3.908826 5.991882       4.804707 0.04 
1 1 1 -24 5  5  o 48.22832 1.489414  326.3946       20.04507 48.39883      -3.5   349.0191       29.66757 307.3908       27.19018 49.75641 2.139133 46.69929 2.089257 3.057125       2.990132 0.13 
1 1 1 -24 5  6  o 29.50647 1.707170  122.6089       14.01350 33.71563      -109.1 132.1084       20.66797 114.5257       19.06509 30.50736 2.445296 28.39489 2.426419 2.112476       3.444849 0.06 
1 1 1 -24 5  7  o 30.39967 2.113195  130.6885       17.83640 50.29770      134.9  130.7418       21.40580 130.5676       32.25998 30.32218 2.550353 29.94042 3.953004 0.3817635      4.704311 0.09 
1 1 1 -24 5  8  o 31.74832 1.688272  141.9104       14.92140 38.92508      -106.8 131.0957       21.90275 151.2766       20.38320 30.34384 2.608853 32.68692 2.245610 -2.343081      3.442220 0.08 
1 1 1 -24 5  9  o 31.17204 1.968916  137.2572       17.05998 17.54831      111.3  115.9391       38.53204 142.4550       19.02644 27.73898 5.161794 31.72406 2.159508 -3.985077      5.595319 0.04 
1 1 1 -24 5  10 f 37.99725 1.802359  203.4491       19.07939 5.822464      66.4   152.0328       39.61070 218.9819       21.77140 32.05415 4.550751 39.38869 1.984750 -7.334538      4.964732 0.02 
1 1 1 -24 5  11 o 20.79439 2.064568  61.54291       11.83637 18.35184      24.9   62.22036       18.63634 61.08487       15.32394 20.61068 3.351395 20.57458 2.733365 0.3610611E-01  4.324712 0.03 
1 1 1 -24 5  12 o 8.646126 3.244532  8.118649       10.60711 15.43073      125.8  10.91405       18.12424 6.662420       13.08135 10.72559 4.186097 8.940536 3.536034 1.785050       5.479684 0.01 
1 1 1 -24 5  13 o 40.50855 1.463704  230.8026       16.53851 21.07307      -178.7 237.9062       24.60454 224.9477       22.33744 40.96629 2.157303 39.87007 2.011784 1.096218       2.949785 0.07 
1 1 1 -24 5  14 o 30.87955 1.887153  135.0702       16.20354 10.46566      -82.0  145.9147       20.64594 117.6769       26.14690 31.98791 2.326032 28.38316 3.362463 3.604748       4.088592 0.03 
1 1 1 -24 5  15 o 7.660065 3.008325  5.150480       9.409091 20.57994      -50.4  -2.882607      13.70438 12.31390       12.94131 7.591483 3.339253 9.961226 3.610443 -2.369742      4.917917 0.01 
1 1 1 -24 5  16 o 29.04563 1.602641  119.3214       12.95512 17.92627      172.1  114.4554       18.95779 123.5847       17.74489 28.22102 2.427966 29.41172 2.174830 -1.190695      3.259586 0.05 
1 1 1 -24 5  17 f 33.74525 1.739115  161.5255       16.34121 9.863885      26.5   154.3345       20.31696 174.7012       27.50098 32.82385 2.228648 34.65967 2.865547 -1.835819      3.630184 0.04 
1 1 1 -24 5  18 o 36.84326 1.438200  191.8369       14.77587 10.38686      51.2   175.2576       21.25990 207.3284       20.55063 34.94704 2.188394 38.12852 1.935474 -3.181484      2.921494 0.05 
1 1 1 -24 5  19 o 55.21989 1.345831  430.4198       20.76333 14.57507      -117.9 427.8253       30.13532 432.7646       28.64862 54.69424 1.975319 55.07913 1.864371 -0.3848915     2.716204 0.10 
1 1 1 -24 5  20 o 43.89674 1.582875  274.2390       19.38108 17.55395      -95.3  286.4580       36.54312 269.4568       22.86122 43.83819 3.001725 43.34081 1.892516 0.4973755      3.548516 0.11 
1 1 1 -24 5  21 o 35.85506 1.312218  182.4135       13.12303 23.96165      69.6   196.5102       31.21862 179.3880       14.46290 35.94724 3.139888 35.49006 1.461734 0.4571800      3.463461 0.12 
1 1 1 -24 5  22 o 3.612293 1.710453  -5.173456      4.594430 19.69689      -138.3 -3.475561      13.96107 -5.379670      4.865440 7.292087 3.278245 3.728287 1.763832 3.563801       3.722633 0.01 
1 1 1 -24 5  23 o 6.473053 2.386340  5.291721       5.689678 15.43018      31.1   -5.858337      14.76934 7.234833       6.165545 7.140018 3.272790 7.178255 2.503176 -0.3823662E-01 4.120321 0.02 
1 1 1 -24 5  24 o 16.38193 1.867998  39.84750       8.397128 10.45094      103.1  43.20214       9.238685 23.90969       20.13731 17.00369 1.981824 11.69811 4.452290 5.305577       4.873449 0.03 
1 1 1 -24 5  25 o 18.50536 1.391942  49.74034       7.143885 17.41084      -102.8 50.03757       10.15490 49.44911       10.05185 18.17849 2.034276 18.07647 2.025083 0.1020184      2.870408 0.07 
1 1 1 -24 5  26 o 16.80262 1.527133  41.72929       7.090866 8.300361      -42.7  33.74195       9.377805 52.39249       10.83537 14.53883 2.391761 18.37387 2.151421 -3.835033      3.217007 0.03 
1 1 1 -24 5  27 o 7.299572 2.503713  8.549328       6.157782 4.697217      161.0  13.22751       8.702167 3.857674       8.714684 8.705502 2.976643 6.546241 2.767836 2.159261       4.064643 0.01 
1 1 1 -24 5  28 o 5.887823 2.476409  3.112962       6.917397 1.964851      131.7  -5.823174      9.825119 11.89634       9.740777 5.363060 2.527900 8.209313 3.102984 -2.846253      4.002347 0.00 
1 1 1 -24 5  29 o 11.88369 3.956963  33.82158       15.37773 0.9420075     15.2   0.000000       0.000000 33.82158       15.37773 ?        ?        11.88369 3.956963 ?              ?        0.00 
1 1 1 -24 5  30 f 5.243884 2.428814  -2.036527      8.440228 7.383869      -21.5  6.010043       10.63763 -15.71004      13.86690 6.795500 2.966761 5.330021 2.625454 1.465479       3.961651 0.01 
1 1 1 -24 5  31 o 6.387686 2.753478  5.613892       8.927628 2.413842      147.8  6.097660       11.13467 4.743093       14.93888 6.698755 2.975168 6.886990 3.204021 -0.1882343     4.372342 0.00 
1 1 1 -24 6  1  o 25.51444 2.529678  92.80769       17.79558 62.56594      -112.1 20.96873       44.44296 106.5250       19.42040 15.97199 6.449530 27.34286 2.572383 -11.37087      6.943601 0.09 
1 1 1 -24 6  2  o 33.03798 1.669902  153.5853       15.36402 15.47870      85.7   153.2463       22.47972 153.8825       21.04698 32.86226 2.466397 32.96413 2.299692 -0.1018715     3.372195 0.03 
1 1 1 -24 6  3  o 26.69999 1.827018  100.6070       13.54689 43.24356      84.0   107.5098       20.03032 94.78797       18.39090 27.45816 2.643629 25.77850 2.588485 1.679659       3.699869 0.06 
1 1 1 -24 6  4  o 48.94302 1.486426  336.1842       20.30212 22.09356      63.2   354.2036       29.93500 320.8364       27.62677 50.11530 2.142899 47.70576 2.077740 2.409542       2.984798 0.06 
1 1 1 -24 6  5  o 68.55380 1.650246  659.5566       31.60758 10.15243      -75.1  656.4714       40.45425 664.3916       50.64222 68.25781 2.123879 68.50603 2.650901 -0.2482147     3.396783 0.04 
1 1 1 -24 6  6  o 58.58392 1.762122  482.4670       28.80921 60.73796      178.4  474.2855       34.84044 500.1557       51.22881 57.99483 2.153965 59.26287 3.104833 -1.268040      3.778830 0.21 
1 1 1 -24 6  7  o 41.00999 1.506583  236.2172       17.23276 21.27982      -175.2 250.0684       26.19568 225.6497       22.88087 42.06239 2.237123 39.98730 2.054938 2.075089       3.037678 0.06 
1 1 1 -24 6  8  o 60.23486 1.431274  508.8054       24.08693 60.06858      31.2   488.2758       35.13565 527.0084       33.08490 58.82925 2.141258 61.17480 1.938183 -2.345543      2.888172 0.24 
1 1 1 -24 6  9  o 41.01913 1.492293  236.3969       17.07367 43.45723      -108.2 224.3780       25.44728 246.2371       23.02556 39.80442 2.297997 41.77597 1.978375 -1.971554      3.032286 0.12 
1 1 1 -24 6  10 o 69.39139 1.694386  676.7575       32.84949 17.90223      -21.5  637.6555       66.69626 689.2808       37.74506 66.56266 3.599805 69.94045 1.933471 -3.377792      4.086185 0.09 
1 1 1 -24 6  11 o 56.75871 1.654033  453.2289       26.20137 33.26337      173.0  474.7564       54.93301 446.8892       29.81087 57.42996 3.439366 56.29718 1.898011 1.132782       3.928318 0.14 
1 1 1 -24 6  12 o 29.66569 1.622367  124.1091       13.39548 5.042786      42.8   135.5529       20.98208 116.2357       17.40386 30.82567 2.456578 28.59287 2.195392 2.232801       3.294620 0.01 
1 1 1 -24 6  13 o 17.17515 2.364152  42.58921       11.04389 22.18463      -37.7  45.87624       17.82746 40.54218       14.06853 17.47340 3.763072 16.55332 3.157137 0.9200783      4.912049 0.03 
1 1 1 -24 6  14 o 44.05943 1.418913  273.1332       17.44371 16.32260      -70.1  265.6176       25.83135 279.4336       23.65086 43.25014 2.144397 44.43727 1.909428 -1.187126      2.871299 0.07 
1 1 1 -24 6  15 o 35.46233 1.474989  177.2959       14.58202 33.89427      170.7  182.7884       21.60451 172.7001       19.76256 35.82063 2.168903 34.85431 2.038335 0.9663162      2.976399 0.12 
1 1 1 -24 6  16 o 18.82013 3.249259  52.78876       16.46772 11.49938      -48.2  52.78876       16.46772 0.000000       0.000000 18.82013 3.249259 ?        ?        ?              ?        0.02 
1 1 1 -24 6  17 o 15.07623 2.459409  33.38117       10.00259 15.25604      59.1   40.18219       14.94220 27.85878       13.46452 16.27391 3.396275 13.50177 3.530191 2.772142       4.898666 0.03 
1 1 1 -24 6  18 o 26.77309 1.647407  101.9122       12.26315 28.00862      -83.4  108.0292       18.17373 96.79866       16.61617 27.30422 2.406956 25.86756 2.323877 1.436659       3.345720 0.09 
1 1 1 -24 6  19 o 25.69337 1.697644  94.24264       12.11819 6.408967      172.4  109.2939       18.21745 82.29673       16.22970 27.39300 2.404707 23.70917 2.487074 3.683832       3.459502 0.02 
1 1 1 -24 6  20 o 13.38965 2.003384  26.29951       7.264536 4.050232      119.6  1.751213       20.72226 29.73914       7.756801 9.559396 4.157547 14.25428 2.002894 -4.694881      4.614843 0.01 
1 1 1 -24 6  21 o 19.54458 1.578824  54.87269       8.547944 24.52765      37.9   56.85237       22.69278 54.54535       9.227624 18.30058 4.475928 19.43751 1.716807 -1.136929      4.793887 0.07 
1 1 1 -24 6  22 o 11.23919 2.181335  19.10328       6.602551 12.97977      -12.2  34.65261       15.92499 15.87559       7.255533 14.34695 3.880196 10.11556 2.564239 4.231383       4.650939 0.03 
1 1 1 -24 6  23 o 15.06357 1.914124  33.67580       7.874135 6.613213      163.9  29.22092       17.16017 34.86396       8.862200 12.85707 4.174971 15.22194 2.143072 -2.364865      4.692882 0.02 
1 1 1 -24 6  24 f 5.265031 2.060139  2.792558       4.398880 3.791437      141.7  0.8048381      6.077186 4.980168       6.375436 5.373418 2.293093 6.494812 2.496885 -1.121394      3.390090 0.00 
1 1 1 -24 6  26 o 13.71774 1.702170  28.35056       6.383844 1.890775      110.5  38.58627       9.083083 18.35893       8.974139 15.73845 2.119495 10.28228 2.962655 5.456166       3.642744 0.01 
1 1 1 -24 6  27 o 15.94980 1.725368  38.73421       7.566350 8.376606      -163.9 30.93266       10.83300 46.16524       10.57262 13.17763 3.008742 16.92211 2.295359 -3.744484      3.784336 0.03 
1 1 1 -24 6  28 f 7.833300 3.013217  10.50019       9.288607 11.20893      24.4   23.69963       22.91828 7.905873       10.16051 9.855906 4.327352 7.371589 3.042688 2.484317       5.289983 0.02 
1 1 1 -24 6  29 o 6.739640 2.790861  6.398541       8.585978 4.628696      -152.3 2.176004       10.80359 13.63789       14.14592 6.403246 2.880796 8.331457 3.524697 -1.928211      4.552195 0.01 
1 1 1 -24 6  30 o 10.52368 3.129098  23.09628       9.875290 3.761665      -128.6 31.35780       13.11070 12.26282       15.01341 11.52267 3.639979 7.872744 3.477708 3.649924       5.034272 0.01 
1 1 1 -24 6  31 o 8.323479 3.043170  14.94092       9.222259 8.369295      82.4   12.37774       11.53656 19.47856       15.34978 7.651451 3.206850 8.550304 3.646458 -0.8988533     4.855980 0.02 
1 1 1 -24 7  1  o 28.56307 1.845667  115.1538       14.65001 24.74341      135.8  120.6282       21.31257 110.2502       20.17102 29.08181 2.652187 27.79757 2.628445 1.284241       3.734008 0.04 
1 1 1 -24 7  2  o 22.63200 2.716402  73.49902       16.83338 21.36617      -11.4  32.57982       44.81902 80.21926       18.16315 17.12213 6.610330 23.63785 2.804863 -6.515722      7.180789 0.03 
1 1 1 -24 7  3  o 67.26183 1.470507  634.4623       27.63419 30.92610      142.3  643.2031       40.45762 626.8181       37.83533 67.54241 2.146667 66.70756 2.032444 0.8348541      2.956182 0.12 
1 1 1 -24 7  4  o 76.33244 1.489377  817.2128       31.76323 19.19233      1.6    785.8438       44.98804 848.3929       44.85224 74.65885 2.159043 77.60384 2.070514 -2.944992      2.991404 0.09 
1 1 1 -24 7  5  o 34.76993 1.989747  170.6527       19.24844 36.00335      -149.5 186.6544       23.33076 136.5450       34.06216 36.30463 2.312165 30.55315 4.093177 5.751476       4.701086 0.08 
1 1 1 -24 7  6  o 57.82532 1.444961  468.9341       23.34453 25.14502      -150.5 469.9407       34.54443 468.0879       31.67073 57.71321 2.146096 57.64411 1.969385 0.6910324E-01  2.912766 0.09 
1 1 1 -24 7  7  o 25.76442 2.069944  94.08242       14.77484 25.19499      60.3   89.60268       20.05404 99.40092       21.85097 24.95769 2.931833 26.27869 3.031669 -1.321001      4.217423 0.04 
1 1 1 -24 7  8  o 36.34734 1.561618  185.7965       15.82136 21.30646      171.6  163.3920       23.52328 204.3036       21.37960 33.89875 2.501343 38.03482 2.019139 -4.136078      3.214597 0.05 
1 1 1 -24 7  9  o 53.62722 1.547851  404.1209       23.16705 31.25970      25.8   423.0030       40.38692 394.8608       28.28297 54.55819 2.657531 52.92591 1.915857 1.632275       3.276123 0.12 
1 1 1 -24 7  10 o 25.39339 1.815333  91.20524       12.79422 6.854253      173.4  76.57103       19.65464 101.9661       16.85402 22.95670 3.147150 26.76691 2.275233 -3.810205      3.883457 0.01 
1 1 1 -24 7  11 o 42.65610 1.449954  255.7861       17.25498 30.92363      -97.7  279.7977       26.63566 238.4223       22.65034 44.45135 2.151092 41.06871 1.979858 3.382633       2.923531 0.10 
1 1 1 -24 7  12 o 20.17311 2.488851  58.62018       13.73045 11.24116      -156.4 31.05205       32.92262 64.42479       15.10696 15.49994 5.735646 21.13053 2.614645 -5.630585      6.303492 0.02 
1 1 1 -24 7  13 o 28.19144 2.000388  112.8755       15.65353 24.57059      42.9   109.9235       34.95525 113.6160       17.50709 26.80486 4.845860 28.22638 2.238287 -1.421520      5.337817 0.06 
1 1 1 -24 7  14 o 13.73812 2.786058  27.95160       10.32742 12.15341      118.4  19.82657       16.67410 33.00837       13.15427 11.98790 4.119687 14.84394 3.261101 -2.856033      5.254198 0.02 
1 1 1 -24 7  15 o 31.98212 1.839062  145.1159       16.36362 2.211046      24.1   129.9099       20.62064 170.9772       26.89179 30.06430 2.476887 34.38042 2.824495 -4.316122      3.756693 0.01 
1 1 1 -24 7  16 o 6.049654 2.695612  -3.177017      9.216338 4.708533      -30.5  -9.300625      14.34921 1.123160       12.02451 6.998972 3.214707 7.634480 3.240609 -0.6355081     4.564634 0.00 
1 1 1 -24 7  17 o 12.63772 3.321594  24.33156       11.87972 6.361612      -11.9  34.28653       14.98333 7.480373       19.49412 14.92284 3.629180 10.25799 4.222329 4.664848       5.567676 0.01 
1 1 1 -24 7  18 o 22.14905 1.843803  70.28091       11.30648 14.11543      -98.7  72.78118       17.30233 68.41758       14.93677 22.16915 2.860046 21.62164 2.519789 0.5475082      3.811719 0.04 
1 1 1 -24 7  19 o 36.92991 1.662202  194.3988       17.10639 22.89837      129.7  196.3192       30.35363 193.5050       20.70820 36.29687 3.020514 36.66636 2.029369 -0.3694916     3.638934 0.12 
1 1 1 -24 7  20 o 6.358461 2.357527  4.758204       5.567080 4.412420      -43.6  -0.7542734     15.14496 5.619416       5.986176 8.030600 3.522088 6.734703 2.453406 1.295897       4.292354 0.00 
1 1 1 -24 7  21 f 18.83178 1.523741  50.94949       7.948611 12.08891      -41.4  36.40411       16.41377 55.40557       9.084943 14.81918 3.908818 19.58747 1.676191 -4.768285      4.253055 0.04 
1 1 1 -24 7  22 o 17.80620 1.682787  46.11864       8.272344 25.49192      106.8  45.74479       18.86339 46.20766       9.204668 16.24887 4.143045 17.73503 1.886575 -1.486155      4.552361 0.08 
1 1 1 -24 7  23 o 4.703817 2.088654  -1.334270      5.484443 22.28262      -73.4  4.008605       16.64596 -1.984890      5.808782 8.605186 3.734537 4.724596 2.120051 3.880590       4.294343 0.02 
1 1 1 -24 7  24 o 10.19569 2.078423  16.01993       5.719503 6.498464      99.4   21.01384       7.709247 9.905939       8.530095 11.52110 2.469241 8.160587 2.934748 3.360516       3.835348 0.01 
1 1 1 -24 7  25 o 12.79062 1.798159  24.69714       6.248671 3.994388      130.5  26.63470       8.866212 22.78493       8.807985 12.83343 2.562551 11.73522 2.736915 1.098208       3.749316 0.01 
1 1 1 -24 7  26 o 17.57570 1.952205  47.50138       9.424725 14.94745      -121.5 45.43397       10.15695 60.30896       25.28037 16.99167 2.190426 15.61538 5.067143 1.376291       5.520317 0.06 
1 1 1 -24 7  27 o 4.199021 2.039533  -10.31966      7.537484 10.41005      45.6   -11.25971      22.73414 -10.20357      7.989379 7.428243 3.592302 4.374325 2.118814 3.053917       4.170612 0.01 
1 1 1 -24 7  28 o 8.117643 2.883548  11.89471       8.209142 2.208579      115.9  13.54093       10.50371 9.310992       13.15892 8.473285 3.217749 7.832178 3.359042 0.6411066      4.651567 0.00 
1 1 1 -24 7  29 o 6.441768 2.745741  4.894425       8.694880 5.436677      -151.6 4.808745       11.17124 5.026092       13.84846 6.792737 3.000287 7.145907 3.233894 -0.3531709     4.411325 0.01 
1 1 1 -24 7  30 o 12.17926 2.836744  28.63621       9.472400 6.739533      -98.5  29.43953       12.01402 27.31635       15.39965 11.36226 3.467685 9.975313 3.868371 1.386950       5.195107 0.02 
1 1 1 -24 8  1  o 20.38908 2.312468  59.41778       12.94063 33.83276      143.6  61.72995       18.66622 57.27821       17.95605 20.54061 3.369329 19.76877 3.371891 0.7718391      4.766763 0.04 
1 1 1 -24 8  2  o 18.14974 2.494405  47.41270       12.31456 10.08325      73.8   57.24181       18.69440 39.87818       16.36748 19.72890 3.520718 16.37339 3.669031 3.355515       5.085002 0.01 
1 1 1 -24 8  3  o 25.71595 2.393574  94.18225       16.99984 47.95530      -42.0  88.41317       20.12961 108.5294       31.74423 24.78041 2.966343 27.08255 4.341976 -2.302145      5.258512 0.07 
1 1 1 -24 8  4  o 49.82123 1.807709  349.4042       25.12079 11.59327      -49.6  311.2844       54.96647 359.4683       28.24286 46.19792 4.308249 50.49038 2.006109 -4.292458      4.752419 0.04 
1 1 1 -24 8  5  o 54.54815 1.456714  417.6964       22.18075 40.80818      -175.5 412.7104       32.66710 421.9614       30.21307 54.06194 2.167151 54.71375 1.979721 -0.6518097     2.935275 0.14 
1 1 1 -24 8  6  o 66.22184 1.443931  615.1915       26.71521 37.55936      47.4   612.9800       39.13754 617.1208       36.55642 65.90737 2.128230 66.17474 1.979471 -0.2673645     2.906487 0.16 
1 1 1 -24 8  7  o 59.70277 1.429934  500.0651       23.85180 30.08479      -72.6  485.2430       35.18877 512.6631       32.44154 58.61499 2.152399 60.31506 1.927627 -1.700069      2.889388 0.12 
1 1 1 -24 8  8  o 49.82629 1.831077  349.8222       25.44700 10.32368      -100.0 312.6212       35.61349 388.6280       36.37353 46.84891 2.732711 52.33182 2.494947 -5.482914      3.700334 0.04 
1 1 1 -24 8  9  o 28.56771 1.700296  115.1666       13.50958 31.62697      120.1  110.9052       20.85034 118.2500       17.73610 27.81437 2.717711 28.84868 2.217504 -1.034315      3.507603 0.07 
1 1 1 -24 8  10 o 50.80997 1.430972  362.7483       20.29356 20.57090      -107.7 370.3691       30.71508 356.8443       27.03477 51.15482 2.153908 50.27561 1.928237 0.8792076      2.890920 0.08 
1 1 1 -24 8  11 o 13.58670 2.887473  27.31048       10.62260 32.35429      96.1   21.19005       16.63916 31.52105       13.80101 12.31543 4.116402 14.51362 3.453736 -2.198195      5.373366 0.04 
1 1 1 -24 8  12 o 10.47674 3.129718  15.98668       9.861238 4.073606      152.3  17.16225       16.08445 15.27867       12.48239 11.43575 4.038750 10.56638 3.565649 0.8693771      5.387518 0.00 
1 1 1 -24 8  13 o 14.92294 3.130159  33.19529       12.63334 17.47897      -66.2  52.44091       32.12955 29.67563       13.74007 18.31886 5.685356 14.03436 3.512757 4.284493       6.683018 0.02 
1 1 1 -24 8  14 f 40.30147 2.233060  231.5405       25.04558 11.97522      107.3  170.9581       39.76649 271.3712       32.24430 33.67223 4.326913 43.45813 2.668519 -9.785904      5.083618 0.05 
1 1 1 -24 8  15 o 48.56331 1.394410  332.2696       18.89990 7.343718      60.6   375.8179       29.33858 301.3772       24.71037 51.40271 2.046971 46.07156 1.923943 5.331146       2.809207 0.04 
1 1 1 -24 8  16 o 7.423041 2.968959  4.347117       9.322744 28.61512      -136.6 17.76554       14.91993 -4.247747      11.94086 11.27556 3.896049 6.825691 3.052988 4.449873       4.949741 0.02 
1 1 1 -24 8  17 f 7.387762 2.964633  4.273693       9.327438 12.41042      58.8   2.735687       14.45057 5.372120       12.21214 8.478799 3.573460 8.354515 3.378225 0.1242838      4.917521 0.01 
1 1 1 -24 8  18 o 20.30200 2.631785  60.85826       14.57700 13.95413      119.1  66.64923       21.83623 56.20306       19.57812 20.63161 3.931707 18.95867 3.828194 1.672941       5.487566 0.04 
1 1 1 -24 8  19 o 26.61853 1.341055  100.5090       9.941229 17.34011      -84.3  76.00106       18.84330 109.9613       11.70232 22.39788 3.093727 27.78834 1.513003 -5.390457      3.443882 0.06 
1 1 1 -24 8  20 o 30.45430 1.282443  131.6087       10.88741 15.87230      -10.4  139.7327       21.50673 128.8094       12.62459 30.71033 2.528957 30.03850 1.509112 0.6718292      2.945003 0.07 
1 1 1 -24 8  21 o 18.81017 1.617388  51.10685       8.417527 4.734780      108.0  32.80477       18.13680 56.13144       9.502999 13.84910 4.267032 19.66645 1.747696 -5.817348      4.611074 0.02 
1 1 1 -24 8  22 o 13.92668 1.962874  28.86643       7.425916 13.93569      -140.0 30.30079       17.74559 28.56193       8.176226 13.11834 4.244470 13.74657 2.203258 -0.6282301     4.782246 0.03 
1 1 1 -24 8  23 o 6.104826 2.457147  3.359533       6.427845 10.02394      -39.8  14.53060       17.69571 1.661513       6.899091 10.13828 4.078201 5.865302 2.470391 4.272977       4.768076 0.01 
1 1 1 -24 8  24 o 12.52575 2.360695  24.62174       7.958474 7.043905      109.8  36.64753       22.37852 22.88060       8.515136 13.31991 4.757804 11.91430 2.628682 1.405615       5.435684 0.02 
1 1 1 -24 8  25 o 26.97575 1.440048  106.3773       10.81396 2.897555      -171.5 69.16362       19.52375 122.8468       12.98831 19.46519 3.725657 28.82700 1.619166 -9.361813      4.062293 0.02 
1 1 1 -24 8  26 o 10.70172 3.568706  22.18132       12.50716 7.242959      -159.8 9.105545       24.96701 26.56199       14.45116 9.195308 4.229703 11.42859 3.836452 -2.233285      5.710407 0.02 
1 1 1 -24 8  27 o 7.241404 2.904576  7.562696       8.949077 2.957449      117.5  8.321704       9.748270 3.494787       22.56783 7.491987 3.022253 8.290853 3.883650 -0.7988658     4.921052 0.01 
1 1 1 -24 8  28 o 9.826483 2.912451  18.22353       8.566127 7.458199      -93.2  11.07886       10.88417 29.85149       13.88533 7.916059 3.193426 11.53176 3.756314 -3.615698      4.930301 0.02 
1 1 1 -24 8  29 o 13.07594 2.706772  31.22995       9.562631 9.484173      98.5   38.01203       12.20719 20.45765       15.38469 13.75339 3.231918 9.177218 3.761329 4.576174       4.959122 0.03 
1 1 1 -24 8  30 o 5.750196 2.737581  -4.037234      12.08758 4.787539      -39.5  -4.037234      12.08758 0.000000       0.000000 5.750196 2.737581 ?        ?        ?              ?        0.01 
1 1 1 -24 9  1  o 45.12160 1.576134  286.2893       19.83906 35.68309      43.1   284.5310       28.95693 287.8447       27.23548 44.81182 2.320766 45.11318 2.167169 -0.3013649     3.175307 0.09 
1 1 1 -24 9  2  o 50.59035 1.814541  360.4996       25.60597 35.73839      -80.3  368.7979       31.19707 343.3676       44.82505 51.07432 2.191351 48.90917 3.299658 2.165150       3.961030 0.11 
1 1 1 -24 9  3  o 40.14907 1.568568  226.6927       17.56116 23.33998      78.6   239.0072       26.05084 216.4355       23.77530 41.07712 2.278853 39.10557 2.184775 1.971550       3.156963 0.06 
1 1 1 -24 9  4  o 20.38308 2.172566  59.25912       12.18192 21.74240      -140.3 55.69246       18.38368 62.05131       16.26576 19.43805 3.514406 20.70558 2.890407 -1.267534      4.550330 0.03 
1 1 1 -24 9  5  o 41.47904 1.875082  242.6437       21.67381 29.82718      79.8   238.5240       51.43701 243.5330       23.89903 40.16020 4.671340 41.51300 2.067063 -1.352806      5.108245 0.08 
1 1 1 -24 9  6  o 33.89531 1.725396  161.9577       16.28577 45.42155      154.1  184.9946       27.12688 148.9754       20.36399 36.00126 2.716994 32.39730 2.264047 3.603958       3.536660 0.11 
1 1 1 -24 9  7  o 23.64253 1.889631  79.20918       12.37812 38.08912      -7.1   88.11958       19.65573 73.35308       15.93473 24.72050 2.901048 22.60716 2.568296 2.113337       3.874561 0.06 
1 1 1 -24 9  8  o 24.00114 1.858320  81.60561       12.36429 28.58951      36.8   76.11187       19.38576 85.37293       16.05336 22.88514 3.112519 24.44611 2.380537 -1.560972      3.918511 0.05 
1 1 1 -24 9  9  o 47.84480 1.679740  322.4345       22.41885 3.526753      141.8  312.8280       29.16825 336.3017       35.04455 46.97871 2.228632 48.59154 2.590727 -1.612831      3.417407 0.01 
1 1 1 -24 9  10 o 31.57880 1.607262  140.6275       14.13391 23.63525      -143.4 154.0073       22.33851 131.6955       18.25180 32.85239 2.451425 30.44028 2.160114 2.412107       3.267350 0.06 
1 1 1 -24 9  11 o 50.64109 1.399840  360.5561       19.78679 33.32245      51.7   340.7391       29.68275 376.4048       26.54492 49.00725 2.173274 51.62268 1.843435 -2.615433      2.849802 0.15 
1 1 1 -24 9  12 o 44.33387 1.684474  277.4059       20.82668 9.792274      -145.1 273.0655       26.54388 284.3573       33.59221 43.83636 2.174085 44.52814 2.713059 -0.6917801     3.476684 0.04 
1 1 1 -24 9  13 o 37.77518 1.462828  201.1054       15.40951 30.48117      -77.7  217.7005       24.11287 189.6495       20.03423 39.08675 2.217140 36.55096 1.969108 2.535793       2.965315 0.11 
1 1 1 -24 9  14 o 8.954906 3.308347  9.498274       10.94569 18.72862      21.6   20.01387       32.07618 8.112409       11.64464 13.81090 5.512728 8.808016 3.377463 5.002882       6.465093 0.02 
1 1 1 -24 9  15 o 33.37035 1.795854  158.1715       16.68168 25.31165      140.3  168.4373       39.34070 155.9210       18.41962 33.18005 4.348336 33.06500 2.003289 0.1150513      4.787609 0.09 
1 1 1 -24 9  16 o 27.12346 1.814358  104.8746       13.67017 14.32208      -101.8 127.7985       24.43601 94.43233       16.49235 29.46490 3.010613 25.56192 2.335048 3.902983       3.810019 0.04 
1 1 1 -24 9  17 o 15.20226 2.555799  34.28866       10.47063 7.019743      -18.2  19.21308       16.35503 44.75916       13.63006 11.60691 4.074805 17.27819 2.927952 -5.671283      5.017663 0.01 
1 1 1 -24 9  18 o 14.58067 2.672022  31.95885       10.48399 19.82427      -133.4 25.59797       16.53674 36.23371       13.55663 12.79878 4.093284 15.31506 3.267896 -2.516287      5.237759 0.04 
1 1 1 -24 9  19 o 7.448568 3.164914  1.812476       11.48930 18.09856      24.2   -2.446614      15.65728 6.781415       16.91179 7.952121 3.530141 9.424000 3.910935 -1.471879      5.268520 0.02 
1 1 1 -24 9  20 o 8.862446 2.397521  11.95990       6.078945 11.42088      116.0  7.051234       16.52922 12.72767       6.537083 9.280001 3.860099 9.126684 2.493439 0.1533165      4.595389 0.02 
1 1 1 -24 9  21 o 7.959575 2.519527  9.491620       6.278664 9.701993      -123.8 -11.47297      17.15749 12.73317       6.746628 7.248678 3.392497 9.073554 2.553952 -1.824876      4.246375 0.01 
1 1 1 -24 9  22 o 9.656951 2.511158  14.63301       6.837728 12.74109      26.9   10.07325       18.67400 15.33902       7.348045 9.726088 4.078416 9.855483 2.622700 -0.1293955     4.848921 0.02 
1 1 1 -24 9  23 o 24.96278 1.489560  90.38593       10.34147 5.488066      -149.3 65.71414       20.66351 98.63050       11.94504 19.23938 3.975708 25.96920 1.654947 -6.729820      4.306403 0.03 
1 1 1 -24 9  24 o 22.98380 1.518808  77.31212       9.698272 4.750214      -101.5 55.80384       18.66671 85.26446       11.35043 17.39596 3.933290 24.00268 1.703623 -6.606720      4.286385 0.02 
1 1 1 -24 9  25 o 13.79845 2.480637  30.84478       9.211691 1.416681      116.3  0.000000       0.000000 30.84478       9.211691 ?        ?        13.79845 2.480637 ?              ?        0.00 
1 1 1 -24 9  26 o 21.27431 1.584585  67.76320       9.350863 14.57369      125.6  67.34549       12.07560 68.38882       14.77825 20.67874 2.120121 20.18651 2.686967 0.4922256      3.422675 0.07 
1 1 1 -24 9  27 o 15.62443 2.133288  39.33775       9.069507 7.768363      -22.1  39.97343       11.67587 38.37069       14.40108 14.96256 2.897715 13.62113 3.692414 1.341426       4.693685 0.03 
1 1 1 -24 9  28 o 8.373974 3.146850  13.58328       9.985589 3.224565      -118.2 15.74435       10.99740 3.433676       23.83307 8.801938 3.303541 7.942225 3.798451 0.8597136      5.034046 0.01 
1 1 1 -24 9  29 o 6.863684 3.062274  5.485451       11.93403 2.885003      10.1   5.485451       11.93403 0.000000       0.000000 6.863684 3.062274 ?        ?        ?              ?        0.00 
1 1 1 -24 9  30 o 4.961457 2.418201  -10.19679      10.84941 7.193532      -175.9 -13.15379      11.89248 4.476384       26.49164 4.987647 2.451805 7.518620 3.688565 -2.530972      4.429092 0.01 
1 1 1 -24 10 1  o 62.91774 1.532650  556.1297       26.94181 22.74998      30.8   604.3665       39.71423 515.0035       36.67049 65.36775 2.177601 60.33578 2.178937 5.031967       3.080538 0.08 
1 1 1 -24 10 2  o 68.74051 1.505233  663.6096       28.90861 19.23167      -153.3 696.5198       42.78429 635.9622       39.21447 70.18634 2.184489 67.09562 2.094467 3.090721       3.026349 0.08 
1 1 1 -24 10 3  o 47.10396 1.527126  311.9606       20.07099 6.139891      177.6  331.3832       30.03081 296.2809       26.98257 48.37637 2.227873 45.76762 2.115880 2.608749       3.072518 0.02 
1 1 1 -24 10 4  o 23.01114 2.037867  75.25433       12.96630 5.553036      171.0  85.16751       19.93493 67.98515       17.07069 24.26389 3.004809 21.67016 2.891646 2.593731       4.170191 0.01 
1 1 1 -24 10 5  o 49.41753 1.567931  343.4700       21.62066 23.68193      160.2  355.5899       36.48037 336.9079       26.84299 49.98279 2.621494 48.84694 1.970949 1.135853       3.279767 0.08 
1 1 1 -24 10 6  o 51.72739 1.742053  376.9397       25.14042 30.68691      11.0   336.1107       55.40450 387.5262       28.21206 47.89151 4.182647 52.39985 1.930354 -4.508339      4.606604 0.11 
1 1 1 -24 10 7  o 15.10555 2.605369  33.29005       10.59845 6.336718      33.0   31.02427       16.91392 34.75483       13.59941 14.39856 4.040640 15.29209 3.281309 -0.8935299     5.205166 0.01 
1 1 1 -24 10 8  o 37.76350 1.502422  200.7013       15.82003 5.349194      36.2   218.8073       25.06480 188.7124       20.39588 39.24327 2.296094 36.50951 2.007243 2.733761       3.049766 0.02 
1 1 1 -24 10 9  o 60.51674 1.408291  514.3991       23.81107 26.40681      -99.1  511.0277       35.76443 517.0833       31.91179 60.07023 2.134381 60.51425 1.889798 -0.4440193     2.850775 0.13 
1 1 1 -24 10 10 o 19.33249 2.101912  53.48366       11.17052 4.616789      1.3    58.17264       18.73231 50.89611       13.91542 19.78443 3.517803 18.69688 2.745627 1.087543       4.462444 0.01 
1 1 1 -24 10 11 o 42.79693 2.297167  260.8514       27.36666 14.51551      -22.3  260.8514       27.36666 0.000000       0.000000 42.79693 2.297167 ?        ?        ?              ?        0.06 
1 1 1 -24 10 12 o 14.08759 2.748342  29.35932       10.42873 20.30292      -89.0  44.44932       17.29646 20.74017       13.07208 17.13030 3.720675 11.86021 3.616668 5.270093       5.188807 0.03 
1 1 1 -24 10 13 f 40.73305 1.455486  233.9464       16.53740 12.74771      173.8  252.1459       25.78913 221.2361       21.55192 42.04219 2.203225 39.46028 1.961001 2.581917       2.949529 0.05 
1 1 1 -24 10 14 o 42.92036 1.439788  259.8900       17.24081 30.49049      78.0   264.1075       26.66635 256.8607       22.59958 42.97591 2.228506 42.51218 1.907584 0.4637260      2.933448 0.13 
1 1 1 -24 10 15 o 44.70128 1.532991  282.5878       19.11734 17.06988      -127.6 286.0760       33.57078 280.9137       23.25663 44.40258 2.719130 44.43338 1.877615 -0.3080368E-01 3.304407 0.08 
1 1 1 -24 10 16 o 11.85973 3.364415  21.46833       11.66111 12.62557      123.2  0.3248434      30.57343 25.06784       12.61472 11.34262 4.988489 12.76349 3.454090 -1.420864      6.067599 0.02 
1 1 1 -24 10 17 o 17.37000 2.304497  44.24777       10.90807 8.827751      -35.2  51.17211       17.45372 39.80977       13.97309 18.16234 3.566919 16.11649 3.215974 2.045847       4.802645 0.02 
1 1 1 -24 10 18 f 5.736923 2.218470  3.236983       5.054084 6.107185      21.3   -3.430982      16.34056 3.942349       5.314687 8.032907 3.583660 6.039644 2.289953 1.993264       4.252823 0.00 
1 1 1 -24 10 19 o 10.37515 2.206246  16.21502       6.198280 9.007092      -121.0 19.48356       16.62858 15.68761       6.679668 11.39983 4.097790 10.15493 2.393698 1.244901       4.745701 0.01 
1 1 1 -24 10 20 o 10.27651 2.468950  16.26557       6.999975 9.658619      171.3  3.693877       16.77644 18.91564       7.702508 8.804199 3.784601 11.06890 2.544054 -2.264704      4.560199 0.02 
1 1 1 -24 10 21 o 34.83954 1.428495  174.1326       13.87522 16.29837      -92.2  168.1136       24.75651 176.8892       16.75395 33.14324 2.696807 34.90766 1.723178 -1.764420      3.200330 0.10 
1 1 1 -24 10 22 o 31.89726 1.327142  145.9637       11.80135 16.14119      41.9   156.3725       24.12068 142.6879       13.53155 31.69462 2.751137 31.38901 1.547748 0.3056030      3.156625 0.10 
1 1 1 -24 10 23 o 5.583835 2.334693  1.812031       6.092681 6.941273      -148.0 0.3264673      15.36329 2.089268       6.636887 7.751485 3.465319 5.829055 2.436942 1.922430       4.236404 0.01 
1 1 1 -24 10 24 o 8.721967 2.726880  12.50448       7.376632 9.571730      136.8  -9.565787      25.67042 14.49098       7.701458 8.373520 3.987337 9.328847 2.760684 -0.9553270     4.849766 0.02 
1 1 1 -24 10 25 o 3.698604 1.756611  -5.159346      4.917142 5.273690      40.4   -2.838978      6.240959 -8.957427      7.984632 4.642710 2.127860 4.536279 2.177226 0.1064315      3.044355 0.00 
1 1 1 -24 10 26 o 11.52809 2.603595  22.69530       8.186909 5.908758      35.4   35.93905       11.00841 6.305423       12.24636 14.35738 2.844949 7.503487 3.229587 6.853892       4.303947 0.02 
1 1 1 -24 10 27 o 9.657712 2.905295  17.40225       8.475444 4.018051      -155.7 26.90115       11.09118 4.070456       13.13970 11.67740 3.270241 7.126464 3.193921 4.550933       4.571171 0.01 
1 1 1 -24 10 28 o 6.902010 2.873234  6.965660       9.168407 2.707823      -119.3 3.847244       10.65687 15.84877       17.98643 6.590330 2.919694 8.613846 3.805728 -2.023516      4.796684 0.00 
1 1 1 -24 10 29 o 6.592687 2.953467  4.559280       11.22306 4.284018      -29.8  -0.6017344     12.61708 24.11976       24.56298 6.199901 2.904084 8.824433 4.106410 -2.624533      5.029543 0.01 
1 1 1 -24 11 1  o 20.02449 2.329864  57.57223       12.79161 4.897224      -30.9  66.65405       18.57707 49.38401       17.63947 21.32687 3.217775 18.19232 3.597965 3.134552       4.826948 0.01 
1 1 1 -24 11 2  o 12.91309 3.472478  24.85600       12.79823 20.34922      147.8  26.26126       16.64062 22.82115       20.02434 13.36071 4.081816 12.97386 4.511934 0.3868475      6.084305 0.02 
1 1 1 -24 11 3  o 8.880624 3.307162  8.859475       10.97796 19.75245      -45.2  28.65503       16.33060 -7.461396      14.82826 13.86484 3.997060 7.404277 3.349016 6.460559       5.214633 0.01 
1 1 1 -24 11 4  o 32.27858 1.764100  147.1543       15.84873 24.62612      159.4  163.0710       26.89039 138.6824       19.61831 33.68819 2.884728 31.22156 2.264424 2.466633       3.667325 0.05 
1 1 1 -24 11 5  o 46.08381 1.486828  298.7072       19.11838 67.75139      -30.4  324.1733       29.62646 280.5348       25.02678 47.81181 2.223951 44.53043 2.016814 3.281380       3.002249 0.22 
1 1 1 -24 11 6  o 21.21204 2.072417  64.16673       12.12554 22.89240      80.6   67.53957       19.88014 62.16864       15.30127 21.40574 3.440704 20.72718 2.706881 0.6785603      4.377859 0.04 
1 1 1 -24 11 7  o 16.48502 2.471996  39.41628       11.03479 13.47657      -48.4  77.50556       19.11310 20.37249       13.51470 23.07677 3.038190 11.85283 3.688703 11.22394       4.778821 0.02 
1 1 1 -24 11 8  o 22.46971 2.313775  72.34923       14.31804 41.65554      -135.0 89.48948       40.89286 69.95432       15.28563 23.60867 6.141999 22.03712 2.528404 1.571543       6.642062 0.08 
1 1 1 -24 11 9  o 27.43019 1.730379  106.4874       13.19356 19.64651      73.1   115.5417       21.17022 100.7375       16.87044 28.32069 2.708496 26.54440 2.297392 1.776293       3.551614 0.05 
1 1 1 -24 11 10 o 43.88789 1.745592  272.1859       21.36147 6.766474      126.4  296.6501       28.65398 241.5796       32.04982 45.64937 2.253637 40.96457 2.817471 4.684799       3.607911 0.03 
1 1 1 -24 11 11 o 28.71774 1.640573  116.6751       13.10828 19.36546      15.1   132.7330       21.95513 107.7803       16.34032 30.35473 2.614245 27.47351 2.145814 2.881222       3.382129 0.05 
1 1 1 -24 11 12 o 18.86684 2.633764  51.95054       13.50528 15.15846      -165.3 51.30558       18.59789 52.67007       19.64370 18.37872 3.749063 18.57055 3.909884 -0.1918354     5.416887 0.03 
1 1 1 -24 11 13 o 28.98030 1.620280  118.9889       13.06685 25.71614      103.2  96.35835       20.47600 134.5366       16.97196 25.66139 2.907124 30.71551 1.988399 -5.054111      3.522087 0.08 
1 1 1 -24 11 14 o 19.13777 2.152854  52.89547       11.31167 26.70062      -128.0 70.65964       20.94877 45.58440       13.43930 21.60125 3.597584 17.53478 2.840330 4.066463       4.583676 0.05 
1 1 1 -24 11 15 o 37.89320 1.461724  203.1847       15.44622 31.39518      -37.8  220.4019       24.27785 191.4759       20.02098 39.14219 2.229223 36.59453 1.965416 2.547657       2.971918 0.14 
1 1 1 -24 11 16 o 30.40311 1.589065  131.4860       13.45118 27.45090      114.3  119.8876       21.23793 139.2551       17.38193 28.55079 2.694324 31.12605 2.009510 -2.575256      3.361177 0.11 
1 1 1 -24 11 17 o 12.17041 3.405498  23.10119       12.03289 8.360186      135.6  -11.59773      34.27309 27.97962       12.85095 10.77593 4.956368 13.35974 3.426634 -2.583816      6.025562 0.01 
1 1 1 -24 11 18 o 10.37520 2.369194  16.31149       6.716340 10.77896      -179.3 -12.77985      31.69958 17.67880       6.872365 10.14752 4.702457 10.81584 2.342176 -0.6683187     5.253465 0.02 
1 1 1 -24 11 19 o 7.524815 2.595990  7.896745       6.623076 15.30539      13.3   1.186654       17.17109 9.069498       7.178555 8.615730 3.765197 7.965574 2.703912 0.6501560      4.635499 0.02 
1 1 1 -24 11 20 o 12.75768 2.109435  24.43884       7.256269 13.52200      70.8   25.08542       19.09791 24.32974       7.844559 12.23175 4.392177 12.64801 2.304801 -0.4162664     4.960174 0.03 
1 1 1 -24 11 21 o 20.49619 1.612633  61.06634       9.160299 6.064668      -114.4 59.92726       20.64293 61.34564       10.22183 18.49537 4.102288 20.44215 1.808379 -1.946774      4.483191 0.02 
1 1 1 -24 11 22 o 29.53708 1.976484  129.8559       16.21679 12.10304      -34.0  113.4027       21.99456 149.4547       24.00514 26.54758 3.018935 30.74504 2.826188 -4.197460      4.135373 0.07 
1 1 1 -24 11 23 o 31.89636 1.323275  147.0268       11.76678 13.30515      166.8  120.3989       22.69084 156.8213       13.76175 26.98981 3.063239 32.78267 1.506541 -5.792856      3.413664 0.09 
1 1 1 -24 11 24 o 16.77319 2.036707  43.35381       9.349183 14.08799      56.2   19.23279       18.26282 51.92005       10.88341 10.21828 4.131437 18.25490 2.176739 -8.036618      4.669793 0.05 
1 1 1 -24 11 25 o 15.62778 1.796115  37.34090       7.699872 14.77338      -79.4  33.85755       10.28028 41.79215       11.62110 14.15149 2.698573 15.70710 2.748180 -1.555610      3.851596 0.05 
1 1 1 -24 11 26 f 8.945346 2.727797  14.19555       7.436213 8.267961      101.9  11.79844       9.591038 17.80828       11.77441 8.197345 3.083289 9.495057 3.443492 -1.297712      4.622154 0.02 
1 1 1 -24 11 27 o 11.51838 3.114875  25.75878       10.26314 5.778007      -60.1  26.03595       12.65992 25.22740       17.52914 10.93983 3.588188 10.04102 4.051945 0.8988123      5.412333 0.02 
1 1 1 -24 11 28 f 21.77099 2.376916  81.45117       14.22323 9.599668      131.7  89.86843       16.57317 57.92181       27.70929 22.25928 2.721448 11.90627 4.978634 10.35301       5.673894 0.06 
1 1 1 -24 11 29 o 12.88813 3.507520  37.48663       12.96473 3.031547      -50.2  44.16026       14.70163 14.14339       27.49570 13.63116 3.745435 8.087644 3.920588 5.543514       5.422112 0.01 
1 1 1 -24 12 1  o 12.61079 3.257544  23.78659       11.55796 17.25030      -34.8  23.54285       16.76566 24.00733       15.95528 12.76005 4.125370 12.80090 4.011631 -0.4085732E-01 5.754291 0.01 
1 1 1 -24 12 2  o 50.44235 1.623644  358.6340       22.85234 15.77052      137.0  394.7391       38.68909 339.2878       28.32060 52.54368 2.643961 48.92282 2.076678 3.620857       3.362011 0.06 
1 1 1 -24 12 3  o 45.84525 1.729293  296.6221       22.11029 4.012933      -117.5 307.7538       28.76113 280.5379       34.57207 46.54768 2.217933 44.21405 2.813279 2.333633       3.582424 0.01 
1 1 1 -24 12 4  o 12.12507 3.202499  21.91240       11.00833 11.90592      -42.0  18.55302       17.49374 24.11476       14.16436 11.87565 4.210295 12.74458 3.736678 -0.8689289     5.629330 0.01 
1 1 1 -24 12 5  o 12.40471 3.172482  22.96595       11.03736 29.97529      81.0   28.78348       17.84739 19.36307       14.04529 13.90396 4.223138 11.65386 3.776543 2.250095       5.665437 0.03 
1 1 1 -24 12 6  o 26.35485 1.813918  98.44550       13.27493 19.92631      -97.1  111.7893       21.82483 90.60976       16.72440 27.81387 2.848731 25.13848 2.410737 2.675388       3.731879 0.04 
1 1 1 -24 12 7  o 11.63039 3.127091  20.14078       10.37983 38.20577      -159.2 11.15698       17.83444 24.74278       12.76448 10.63879 4.152417 12.84886 3.473398 -2.210069      5.413599 0.03 
1 1 1 -24 12 8  o 13.83677 3.492757  28.85966       13.50172 19.32641      4.2    14.99570       17.62621 48.54508       21.00330 11.22601 4.188615 17.78197 4.279584 -6.555958      5.988266 0.02 
1 1 1 -24 12 9  o 41.00659 1.749913  237.8121       20.00237 28.17502      76.8   215.2254       50.56838 242.0015       21.77853 37.45210 4.954109 41.32457 1.891309 -3.872475      5.302853 0.10 
1 1 1 -24 12 10 o 7.677311 3.043833  4.904447       9.715069 18.83895      -142.7 9.100161       18.15467 3.220832       11.50024 10.33215 4.139508 7.853919 3.238959 2.478235       5.256081 0.01 
1 1 1 -24 12 11 o 8.130452 3.040612  7.465636       9.299147 23.31342      -90.1  4.886613       17.10781 8.547186       11.07873 9.481049 3.933979 8.769469 3.310456 0.7115793      5.141528 0.02 
1 1 1 -24 12 12 o 20.81669 1.962493  62.06278       11.27912 22.84022      91.9   61.28135       19.43398 62.45970       13.85054 20.13431 3.586227 20.74843 2.435623 -0.6141129     4.335122 0.05 
1 1 1 -24 12 13 o 44.10466 1.727815  276.0534       21.24964 11.06072      -152.3 287.3518       28.29628 261.4407       32.17997 44.74764 2.270756 42.42711 2.729236 2.320534       3.550361 0.06 
1 1 1 -24 12 14 o 10.98858 2.959276  18.27280       9.286594 15.44866      -16.6  23.93674       15.84349 15.30838       11.46202 12.55415 4.005658 10.30432 3.415775 2.249828       5.264296 0.02 
1 1 1 -24 12 15 f 31.10326 1.585293  137.5637       13.73066 22.27705      77.1   180.0581       23.05209 114.1975       17.09379 35.23673 2.355072 28.10154 2.194588 7.135193       3.219096 0.09 
1 1 1 -24 12 16 o 25.70152 1.734018  94.60547       12.37866 2.659651      0.2    105.0061       21.11804 89.16136       15.27869 26.52458 2.896698 24.74808 2.233722 1.776499       3.657919 0.01 
1 1 1 -24 12 17 o 12.40381 1.990788  22.67502       6.665741 15.87731      -126.5 4.203517       17.34600 25.87535       7.220131 9.144666 3.887312 13.26098 2.011834 -4.116316      4.377062 0.03 
1 1 1 -24 12 18 o 24.26377 1.795828  85.15211       12.08773 19.12929      -44.9  39.13016       36.12576 90.95423       12.82708 14.94087 5.886461 25.05726 1.845187 -10.11639      6.168885 0.08 
1 1 1 -24 12 19 o 39.40215 1.376751  221.7014       15.13277 14.60602      137.7  226.1109       43.02329 221.0788       16.16576 36.55900 4.293855 39.28342 1.475532 -2.724422      4.540307 0.10 
1 1 1 -24 12 20 o 28.99347 1.372625  120.4995       11.08736 14.90124      11.9   106.8107       22.70668 124.7850       12.70490 25.88587 3.208263 29.40215 1.552110 -3.516277      3.563986 0.08 
1 1 1 -24 12 21 o 7.218023 2.535599  7.428496       6.333521 19.25410      154.0  25.86585       18.22759 4.896805       6.754376 12.01882 4.293837 6.583663 2.559468 5.435156       4.998791 0.03 
1 1 1 -24 12 22 o 9.664042 2.560501  15.04665       7.023051 6.987562      -77.5  -6.057827      16.73540 19.55776       7.737322 7.358303 3.412285 11.03330 2.559642 -3.674997      4.265614 0.01 
1 1 1 -24 12 23 o 10.53612 3.565108  20.09246       12.47880 6.780577      28.7   23.52282       17.71767 16.71578       17.57854 11.03334 4.181618 9.958671 4.043519 1.074674       5.816870 0.02 
1 1 1 -24 12 24 o 13.42475 2.548103  29.72281       9.207790 8.163195      -0.6   18.36409       17.82068 33.85966       10.75461 9.896186 4.051193 14.10814 2.827017 -4.211950      4.940060 0.03 
1 1 1 -24 12 25 o 6.374454 2.504412  5.322885       6.523138 7.543594      -94.1  1.975399       8.448432 10.26448       10.26480 6.107273 2.655419 7.990372 3.140908 -1.883100      4.112974 0.01 
1 1 1 -24 12 26 o 16.92213 2.927408  51.57648       13.33967 6.085015      40.1   15.12929       18.09804 94.93218       19.73888 8.861852 3.869270 22.49053 3.234206 -13.62867      5.042950 0.03 
1 1 1 -24 12 27 o 13.02301 3.386218  34.78097       12.43408 3.952320      136.3  48.89806       14.38490 -6.936103      24.72812 15.57973 3.400432 7.401304 3.616804 8.178423       4.964293 0.01 
1 1 1 -24 12 28 o 11.60343 3.478816  30.22691       12.16718 6.350274      159.5  41.76999       14.09176 -3.586454      24.11840 13.58562 3.639519 7.227646 3.540366 6.357972       5.077430 0.02 
1 1 1 -24 12 29 o 12.71684 3.957879  42.57903       15.55877 3.163747      -1.6   46.00515       18.94593 35.48260       27.26678 11.96391 4.363721 9.224154 4.303792 2.739756       6.129004 0.02 
1 1 1 -24 13 1  o 21.67642 2.221529  67.43510       13.26383 20.87860      42.0   64.18569       20.54707 69.75657       17.36713 20.67539 3.692518 21.84635 2.918295 -1.170958      4.706499 0.03 
1 1 1 -24 13 2  o 5.915086 2.706131  -6.464286      10.03349 3.107708      -48.9  -9.145989      14.91685 -4.248545      13.55911 7.214070 3.300107 7.366617 3.276797 -0.1525464     4.650602 0.00 
1 1 1 -24 13 3  o 20.04538 2.269055  57.80024       12.48460 15.46252      -109.6 65.44678       18.92082 51.90396       16.61485 21.02349 3.332249 18.68408 3.303657 2.339409       4.692338 0.02 
1 1 1 -24 13 4  o 12.36493 3.554226  22.84301       12.93038 27.14520      89.6   20.49862       17.63153 25.57115       19.01994 12.20662 4.234428 13.28773 4.399940 -1.081105      6.106543 0.03 
1 1 1 -24 13 5  f 32.95045 1.642795  153.4466       15.07592 41.13086      -142.1 169.9202       24.30730 143.1480       19.21903 34.40728 2.546624 31.68089 2.184695 2.726391       3.355322 0.11 
1 1 1 -24 13 6  o 56.44916 1.436697  448.6346       22.64021 17.07402      -0.4   472.4452       35.27723 431.9591       29.52214 57.63178 2.194907 55.22184 1.916394 2.409943       2.913792 0.08 
1 1 1 -24 13 7  o 25.94326 2.243389  96.39680       16.10110 8.721122      35.4   118.5296       21.86971 70.20131       23.79240 28.61358 2.770259 21.46667 4.116739 7.146910       4.962043 0.02 
1 1 1 -24 13 8  o 55.80159 1.456010  438.7415       22.68040 25.48215      128.3  455.7017       35.90195 427.4777       29.25796 56.52306 2.278097 54.91089 1.910014 1.612167       2.972857 0.13 
1 1 1 -24 13 9  o 33.19775 1.600920  155.8722       14.80495 36.67048      -48.3  150.0938       24.55189 159.1739       18.55871 32.18970 2.756472 33.43553 1.995766 -1.245834      3.403119 0.12 
1 1 1 -24 13 10 o 15.33457 2.932822  35.06987       12.10743 21.55829      -170.9 74.24991       44.88071 31.99474       12.57360 20.88389 6.749487 14.56456 3.179369 6.319325       7.460828 0.03 
1 1 1 -24 13 11 o 29.09871 1.701359  120.2483       13.77152 18.25811      -59.9  104.1752       24.23827 127.9105       16.73516 26.45599 3.354496 29.91827 2.013816 -3.462278      3.912556 0.06 
1 1 1 -24 13 12 o 19.87108 2.003470  56.80891       10.97112 29.86457      90.2   54.10334       18.91075 58.18155       13.46964 18.75130 3.740869 19.96665 2.466988 -1.215353      4.481086 0.07 
1 1 1 -24 13 13 o 27.16257 1.687125  105.0840       12.74030 26.38028      -7.5   119.9326       21.44313 96.98246       15.83907 28.60652 2.715469 25.91246 2.208851 2.694056       3.500399 0.09 
1 1 1 -24 13 14 o 21.80511 1.912230  68.40469       11.53175 13.24072      152.3  48.46321       19.18861 79.67850       14.42780 17.47579 4.014597 23.42817 2.231105 -5.952375      4.592910 0.03 
1 1 1 -24 13 15 o 7.797216 3.218467  3.866289       11.36884 19.64130      -143.6 9.974155       16.82031 -1.270919      15.42598 9.949936 3.985125 8.083360 3.549631 1.866576       5.336769 0.02 
1 1 1 -24 13 16 o 16.78145 2.386889  41.82716       10.87590 2.131169      -39.0  18.64115       18.74100 53.60083       13.35475 11.50942 4.314021 18.93955 2.591712 -7.430135      5.032668 0.01 
1 1 1 -24 13 17 o 8.764586 2.475792  11.66863       6.328351 24.00858      8.8    -7.241468      18.06047 14.31534       6.756721 7.947505 3.633961 9.671021 2.486834 -1.723516      4.403410 0.03 
1 1 1 -24 13 18 o 10.44332 2.363433  16.72014       6.734501 21.25385      134.8  32.09451       17.50155 14.04806       7.296299 13.69049 4.186753 9.518733 2.647551 4.171760       4.953627 0.04 
1 1 1 -24 13 19 o 27.03314 1.499252  105.1964       11.27919 27.33855      -76.7  115.8436       35.46358 103.9982       11.89695 24.65706 5.305335 26.82662 1.594493 -2.169558      5.539763 0.13 
1 1 1 -24 13 20 o 23.20328 1.678735  78.55151       10.80926 8.941847      13.5   0.000000       0.000000 78.55151       10.80926 ?        ?        23.20328 1.678735 ?              ?        0.04 
1 1 1 -24 13 21 o 8.183119 2.579971  10.47750       6.589534 7.009363      124.2  5.281810       16.94472 11.40325       7.152534 8.656380 3.762233 8.497890 2.689055 0.1584902      4.624437 0.01 
1 1 1 -24 13 22 o 15.59325 2.109768  37.36469       8.955826 9.099587      -117.1 38.14540       18.98124 37.14111       10.15754 13.72328 4.385024 15.30921 2.457954 -1.585934      5.026925 0.03 
1 1 1 -24 13 23 o 15.60727 2.171905  38.14745       9.214393 12.05636      9.4    15.18264       18.44849 45.78062       10.63608 9.615809 4.044279 17.01254 2.296277 -7.396729      4.650708 0.04 
1 1 1 -24 13 24 o 11.02502 3.545558  23.71115       12.39483 8.892871      -117.7 22.99726       16.65577 24.59719       18.55559 10.48190 4.034191 10.64596 4.211135 -0.1640644     5.831668 0.02 
1 1 1 -24 13 25 o 5.771280 2.509730  1.672292       7.549333 14.74251      162.4  0.4161916      9.280868 4.128815       12.97887 6.006766 2.688768 7.221481 3.209449 -1.214715      4.186889 0.02 
1 1 1 -24 13 26 o 7.689313 3.114985  10.03191       10.40481 9.243102      44.6   0.1843011      11.92488 41.44093       21.29687 6.418488 2.941588 11.91948 4.568326 -5.500988      5.433465 0.02 
1 1 1 -24 13 27 o 6.653180 2.952059  4.384272       10.93579 7.762224      -124.9 10.54896       12.40166 -17.16647      23.18758 7.696807 3.279897 6.669335 3.305159 1.027472       4.656372 0.01 
1 1 1 -24 13 28 o 7.442772 3.287392  9.865046       13.41146 3.706493      -31.2  25.51386       16.05444 -26.27775      24.39861 9.550246 3.869163 6.273361 3.151142 3.276885       4.990001 0.01 
1 1 1 -24 14 1  o 27.83742 1.836868  110.1984       14.20639 19.34541      -112.1 107.3166       21.10505 112.5860       19.21012 27.14689 2.823850 27.93667 2.487164 -0.7897720     3.762992 0.04 
1 1 1 -24 14 2  o 40.30511 1.948771  230.8857       21.87978 13.09179      145.1  305.3642       58.87820 218.9527       23.56748 44.55942 4.805272 39.16990 2.161910 5.389519       5.269202 0.04 
1 1 1 -24 14 3  o 32.74834 1.703874  151.9171       15.53608 17.10803      -3.9   163.3617       23.90957 143.5538       20.43902 33.67672 2.560344 31.64174 2.328311 2.034979       3.460692 0.05 
1 1 1 -24 14 4  o 20.93340 2.174119  62.97728       12.53054 13.55084      -141.0 69.63285       19.74546 58.48969       16.21367 21.62519 3.378563 19.91353 3.007895 1.711655       4.523507 0.02 
1 1 1 -24 14 5  o 27.09811 2.249945  105.3070       16.88069 31.99764      64.7   110.3029       22.13973 98.36967       26.08937 27.49818 2.926669 25.60496 3.758774 1.893225       4.763798 0.07 
1 1 1 -24 14 6  o 18.26025 2.637712  48.78606       13.06736 8.529587      -9.0   43.91010       18.68575 53.45306       18.28098 16.87145 4.021289 18.79522 3.612514 -1.923767      5.405648 0.01 
1 1 1 -24 14 7  o 31.37634 1.661434  139.4964       14.51261 11.06755      177.5  141.8516       23.81320 138.1048       18.30469 31.26196 2.754552 31.08174 2.120583 0.1802158      3.476266 0.03 
1 1 1 -24 14 8  o 11.15588 3.118988  18.67038       10.09790 10.64714      154.1  16.12883       18.80956 19.69947       11.96890 11.47967 4.317881 11.48724 3.451810 -0.7574081E-02 5.528028 0.01 
1 1 1 -24 14 9  o 22.20557 1.948867  70.60097       11.96829 18.41738      -85.7  59.34282       20.48573 76.43478       14.74669 19.65547 3.868223 22.99612 2.327246 -3.340652      4.514335 0.04 
1 1 1 -24 14 10 o 9.206464 3.083483  11.85434       9.335774 8.941991      108.3  -4.100169      16.99101 18.75400       11.17355 8.255432 3.670377 11.17890 3.329541 -2.923469      4.955554 0.01 
1 1 1 -24 14 11 o 13.65183 2.643062  27.82879       9.716774 11.32952      49.3   32.01620       17.73499 26.03264       11.61526 14.29098 4.178772 13.05099 3.208437 1.239983       5.268416 0.02 
1 1 1 -24 14 12 o 47.63662 1.684085  322.5935       22.37856 0.6964195     36.4   355.5899       59.21906 317.0964       24.17086 47.58944 4.507627 47.15039 1.838354 0.4390526      4.868085 0.00 
1 1 1 -24 14 13 o 32.12397 1.562417  146.7394       13.98081 11.42093      -159.2 166.6462       23.55067 135.9060       17.37341 33.78030 2.513345 30.72411 2.035403 3.056198       3.234156 0.04 
1 1 1 -24 14 14 o 10.58037 3.054553  17.12452       9.530728 10.09913      -78.5  37.68029       16.35318 6.551098       11.72852 15.35746 3.825608 8.363603 3.335109 6.993857       5.075256 0.01 
1 1 1 -24 14 15 o 6.901465 3.017515  -0.8379214     11.04041 12.25758      -75.8  17.33000       16.82682 -14.57116      14.62972 11.08301 4.100620 6.448424 3.053037 4.634582       5.112350 0.01 
1 1 1 -24 14 16 o 16.99368 3.079941  44.88006       14.08484 9.103467      17.5   39.49214       19.90519 50.28292       19.93277 15.21193 4.421113 17.34109 4.166305 -2.129160      6.074894 0.02 
1 1 1 -24 14 17 o 17.16368 2.322368  44.13718       10.85112 17.99933      125.7  37.15719       18.74038 47.65765       13.30918 14.65768 4.298237 17.58985 2.802110 -2.932173      5.130951 0.05 
1 1 1 -24 14 18 o 5.175276 2.184687  0.8668557      5.415228 23.41557      -143.2 0.9873659      18.50093 0.8555638      5.663254 8.711324 3.853770 5.273569 2.230563 3.437755       4.452747 0.02 
1 1 1 -24 14 19 o 11.51647 2.386471  20.56729       7.426113 13.64587      46.0   39.28294       25.66466 18.85715       7.757977 14.13105 5.089416 10.93676 2.580817 3.194295       5.706380 0.03 
1 1 1 -24 14 20 o 18.17205 1.783439  48.82539       8.938179 7.035051      -106.4 38.77230       20.86215 51.08563       9.892069 14.07690 4.605527 18.49829 1.942981 -4.421393      4.998606 0.02 
1 1 1 -24 14 21 o 9.469590 2.913269  14.86019       8.458028 7.789344      56.9   29.90622       29.61679 13.52411       8.825576 12.06179 5.101321 9.081390 2.996788 2.980400       5.916436 0.02 
1 1 1 -24 14 22 o 16.71452 2.188407  43.53199       9.974354 7.245821      -97.2  52.61279       28.42792 42.25715       10.65151 14.28412 5.321425 16.29122 2.413027 -2.007093      5.842967 0.03 
1 1 1 -24 14 23 o 18.77206 1.988728  54.49000       10.27188 10.11641      -119.5 41.36304       18.26412 60.56299       12.42275 13.81358 4.286420 19.46249 2.330897 -5.648912      4.879189 0.04 
1 1 1 -24 14 24 o 6.332388 2.730529  2.898581       8.784973 4.379796      -91.5  -0.1975816     16.63682 4.095670       10.34479 7.369576 3.412190 6.848762 2.958163 0.5208144      4.515946 0.01 
1 1 1 -24 14 25 o 9.633185 3.187969  18.17785       9.985320 13.62762      128.6  22.50828       11.55309 5.391140       19.85235 10.46039 3.427567 7.984091 3.707299 2.476295       5.048989 0.04 
1 1 1 -24 14 26 o 7.075119 3.033642  6.830320       10.72824 11.27212      -60.0  21.27902       12.58586 -31.56767      20.51742 9.773309 3.557868 5.839517 2.927097 3.933792       4.607203 0.02 
1 1 1 -24 14 27 o 10.84933 3.501054  27.00331       12.07872 2.380153      -29.1  30.22681       13.90225 17.07672       24.39615 11.02868 3.762527 8.417992 3.972588 2.610692       5.471569 0.01 
1 1 1 -24 14 28 o 7.906266 3.281338  13.64705       11.90635 4.525469      22.2   19.06631       13.58817 -4.270134      24.70735 8.706095 3.547575 7.055439 3.480902 1.650656       4.970108 0.01 
1 1 1 -24 15 1  o 34.58084 1.701665  169.7227       16.39022 33.22114      -71.1  207.3658       24.90890 140.9791       21.76621 37.96555 2.359971 31.21293 2.517295 6.752617       3.450542 0.09 
1 1 1 -24 15 2  o 13.43995 3.067033  27.30581       11.26175 7.736278      63.0   19.12510       17.42470 33.17445       14.75838 11.80048 4.200119 14.69188 3.619421 -2.891397      5.544476 0.01 
1 1 1 -24 15 3  o 7.002786 3.105530  -3.231505      12.08644 29.51172      163.7  -12.82568      46.93073 -2.549961      12.50837 12.91991 5.888557 7.224289 3.183501 5.695618       6.694011 0.02 
1 1 1 -24 15 4  o 35.07705 1.954961  175.4168       19.08316 24.67761      -18.6  200.0907       25.14951 141.9304       29.29846 37.27084 2.428404 30.87726 3.455401 6.393574       4.223381 0.08 
1 1 1 -24 15 5  o 39.66130 1.533499  222.4663       16.96063 18.33820      71.3   231.7922       26.90211 216.3141       21.85018 40.12892 2.410599 38.93531 2.015493 1.193611       3.142165 0.07 
1 1 1 -24 15 6  o 21.00345 2.012700  63.34535       11.66649 22.08464      -149.5 57.04703       20.00893 66.58941       14.36006 19.25614 3.853761 21.40534 2.444974 -2.149199      4.563920 0.05 
1 1 1 -24 15 7  o 29.33684 2.006829  123.1270       16.34975 4.147691      35.9   132.6747       22.92645 113.2464       23.32272 30.15452 2.751565 27.69930 3.064909 2.455227       4.118832 0.01 
1 1 1 -24 15 8  o 5.462215 2.534637  -7.479459      9.256301 15.77254      26.2   -12.17637      17.67121 -5.703463      10.86628 7.613537 3.522173 6.266192 2.847195 1.347345       4.529042 0.01 
1 1 1 -24 15 9  o 10.55369 3.049237  16.74452       9.494130 9.019897      -115.7 5.878281       16.52042 22.10307       11.60126 9.395534 3.879117 12.02906 3.335700 -2.633528      5.116096 0.01 
1 1 1 -24 15 10 o 15.86268 2.376307  37.00399       10.20769 26.87737      88.7   36.20896       17.65681 37.40309       12.51012 15.12005 4.084218 15.75127 2.951141 -0.6312199     5.038856 0.05 
1 1 1 -24 15 11 o 9.740691 3.040943  14.05794       9.177159 16.65431      -97.0  11.19797       16.07463 15.44085       11.17785 10.07893 3.939812 10.26528 3.371875 -0.1863451     5.185718 0.02 
1 1 1 -24 15 12 o 16.89513 2.188615  41.78642       10.08846 8.499150      -109.2 51.02052       17.39864 37.10920       12.38260 18.09011 3.569232 15.62648 2.944193 2.463634       4.626845 0.02 
1 1 1 -24 15 13 o 13.75676 3.082784  29.28832       11.55456 6.061154      -40.3  23.24129       45.56337 29.70393       11.94503 14.47524 6.229883 13.82718 3.161090 0.6480598      6.985981 0.01 
1 1 1 -24 15 14 o 29.82080 2.013364  128.9784       16.67628 11.41408      86.2   106.2726       22.84513 154.8783       24.39914 26.35375 3.166025 32.20367 2.737732 -5.849926      4.185557 0.05 
1 1 1 -24 15 15 o 19.02156 1.506027  51.93261       7.938408 18.97649      -128.6 70.60864       19.05310 48.00953       8.732464 21.22288 3.322189 18.20365 1.738065 3.019238       3.749374 0.05 
1 1 1 -24 15 16 o 12.02381 2.062739  21.61878       6.680045 26.64008      25.7   18.23675       18.37239 22.13399       7.170827 11.14275 4.249876 12.11883 2.198815 -0.9760799     4.785001 0.05 
1 1 1 -24 15 17 o 15.35060 3.261041  38.07898       13.55390 17.68976      -105.3 33.45803       19.08859 42.77773       19.24862 13.74430 4.398003 15.57233 4.288389 -1.828034      6.142696 0.05 
1 1 1 -24 15 18 o 9.502920 3.260854  14.08764       10.44553 6.136333      -26.8  32.98087       23.03535 9.197166       11.71971 13.29062 4.816949 8.570919 3.360016 4.719697       5.873049 0.01 
1 1 1 -24 15 19 f 5.546632 2.356838  1.089595       6.371600 13.95067      139.0  7.595757       18.30046 0.1921298      6.796860 9.207138 3.955216 5.516342 2.390225 3.690796       4.621354 0.01 
1 1 1 -24 15 20 o 20.88734 1.878999  65.21480       10.84822 4.745828      -39.5  32.16825       20.33837 78.35499       12.82490 12.66956 4.534578 22.78118 2.036415 -10.11162      4.970853 0.02 
1 1 1 -24 15 21 o 19.80687 1.910416  59.35330       10.44092 15.08445      -95.6  55.78546       20.84180 60.54869       12.06386 16.57015 4.420420 19.74535 2.225532 -3.175201      4.949051 0.06 
1 1 1 -24 15 22 o 8.421741 3.055123  11.77495       9.269156 8.375792      154.6  13.55710       25.93273 11.51392       9.924790 9.751099 4.417875 8.393497 3.140775 1.357601       5.420525 0.02 
1 1 1 -24 15 23 o 15.79667 2.678195  42.12617       11.39824 1.051861      -143.6 15.24911       25.09982 49.10876       12.79346 9.554578 4.335789 16.94437 2.800133 -7.389794      5.161377 0.00 
1 1 1 -24 15 24 o 7.897159 3.451886  8.367180       14.43883 3.567166      137.0  1.005277       24.77168 12.15537       17.76954 8.162855 3.895341 8.590899 3.789705 -0.4280434     5.434662 0.01 
1 1 1 -24 15 25 o 7.971094 3.524455  9.842608       15.45451 12.43224      48.0   1.686474       25.06037 14.84807       19.63213 7.974992 3.835297 8.691600 3.899040 -0.7166080     5.469187 0.02 
1 1 1 -24 15 26 o 9.817490 3.374127  21.19541       11.18509 11.43209      -43.7  24.38890       13.27304 13.37186       20.77490 10.10757 3.657406 8.255387 3.819060 1.852179       5.287896 0.03 
1 1 1 -24 15 27 o 6.042588 2.790261  0.5514468      11.01539 4.439740      169.6  -4.196143      12.50182 17.03088       23.29206 5.826567 2.776789 8.277740 3.898805 -2.451174      4.786568 0.01 
1 1 1 -24 16 1  o 22.41189 2.079085  72.33897       12.87010 15.13493      165.0  78.18503       19.68618 67.97524       17.00822 22.87932 3.164313 21.41294 2.918879 1.466385       4.304966 0.03 
1 1 1 -24 16 2  o 12.75329 3.725379  25.00957       14.10153 16.23634      63.9   30.72448       18.80912 17.67446       21.30919 14.03579 4.349000 11.94689 4.571946 2.088902       6.310031 0.02 
1 1 1 -24 16 3  o 14.63393 2.869863  32.19191       11.31417 13.86038      -166.1 35.36248       17.68287 29.99417       14.72221 14.98496 4.103780 13.89693 3.718763 1.088025       5.538069 0.02 
1 1 1 -24 16 4  o 27.36258 2.153087  107.8391       16.32747 11.73815      27.9   49.59543       47.43885 115.6657       17.38993 17.61876 6.801126 28.31896 2.215532 -10.70020      7.152894 0.03 
1 1 1 -24 16 5  o 16.66074 2.374156  40.69316       10.73902 24.22267      -34.4  27.08846       17.28725 49.24242       13.70395 13.25388 4.178804 18.21106 2.781472 -4.957187      5.019859 0.04 
1 1 1 -24 16 6  o 27.99975 1.698025  111.6797       13.22095 22.77393      -175.8 131.6433       21.90702 100.2433       16.58089 30.01406 2.639301 26.31741 2.277429 3.696648       3.486057 0.06 
1 1 1 -24 16 7  o 37.82605 1.575626  203.0855       16.61510 21.64696      40.6   241.3886       30.37720 186.7351       19.84700 40.64798 2.689972 36.10545 1.975005 4.542526       3.337154 0.09 
1 1 1 -24 16 8  o 34.19583 1.545935  166.0375       14.73163 5.091604      -55.2  169.1964       23.52647 164.0001       18.89434 34.08932 2.487290 33.79744 2.010034 0.2918854      3.197944 0.02 
1 1 1 -24 16 9  o 6.733100 2.815796  1.876529       8.865122 16.53900      -172.5 0.7694225      16.15657 2.353430       10.60397 8.549606 3.694855 7.346014 3.076375 1.203592       4.807914 0.01 
1 1 1 -24 16 10 o 15.01801 2.430355  33.49949       9.849311 16.49921      53.0   34.41999       17.54868 33.07618       11.90045 14.62301 4.120061 14.71279 2.996957 -0.8978558E-01 5.094767 0.03 
1 1 1 -24 16 11 o 12.57525 2.850204  24.24018       9.781748 29.71886      -143.5 38.13787       17.86274 18.28764       11.69036 15.32058 4.094689 10.93663 3.434784 4.383947       5.344551 0.05 
1 1 1 -24 16 12 o 12.73709 3.429629  25.66968       12.47443 22.47037      13.7   13.68426       17.55014 37.90794       17.73430 10.55730 4.119597 15.20150 4.087530 -4.644204      5.803360 0.04 
1 1 1 -24 16 13 o 13.51243 2.752492  28.04201       10.03801 4.918028      47.3   14.69071       18.11304 33.96008       12.05923 10.71451 4.183929 14.78231 3.021986 -4.067800      5.161169 0.01 
1 1 1 -24 16 14 o 5.808515 2.684006  -6.698602      10.21777 23.78581      -152.5 -13.94096      43.66455 -6.279045      10.50956 11.41432 5.364283 5.956956 2.741606 5.457367       6.024279 0.02 
1 1 1 -24 16 15 o 22.37850 1.468812  71.86703       9.132730 7.038497      57.9   53.93916       20.63220 76.23568       10.18485 17.73959 4.223809 22.99741 1.595014 -5.257816      4.514934 0.03 
1 1 1 -24 16 16 o 21.69367 1.531685  67.89061       9.223851 10.11019      -114.3 71.02248       23.61890 67.32700       10.01949 20.18132 4.319327 21.53519 1.678524 -1.353872      4.634008 0.04 
1 1 1 -24 16 17 o 6.104748 2.699265  -1.079786      9.065081 18.75875      61.0   -0.2863800     17.88650 -1.354017      10.51564 8.359715 3.738019 6.507164 2.890611 1.852551       4.725296 0.02 
1 1 1 -24 16 18 o 11.86434 3.123477  23.40439       10.49364 11.90848      81.8   0.8664138      18.66312 33.82355       12.68946 8.504389 3.809357 14.22178 3.262988 -5.717394      5.015804 0.03 
1 1 1 -24 16 19 o 10.31228 3.575649  18.27774       12.57151 9.258947      -81.4  12.77239       18.48842 23.01213       17.14508 9.714520 4.064775 11.23259 4.142201 -1.518071      5.803467 0.02 
1 1 1 -24 16 20 o 6.932127 2.694006  6.129849       7.481114 10.95328      -66.5  -8.889271      18.01654 9.258986       8.223592 7.241771 3.416406 7.836981 2.872332 -0.5952096     4.463421 0.01 
1 1 1 -24 16 21 o 6.311400 2.726092  2.052404       8.785532 8.679165      73.7   -3.696849      17.34274 4.037148       10.18977 7.409813 3.448920 6.972347 2.972174 0.4374661      4.552896 0.01 
1 1 1 -24 16 22 o 16.95851 2.304121  46.20806       10.63489 3.919585      -21.9  11.19408       18.70990 62.92027       12.92611 8.897005 3.908009 19.71526 2.395802 -10.81825      4.583928 0.02 
1 1 1 -24 16 23 o 6.609467 3.084710  -3.070297      14.02356 11.39099      158.8  4.489752       25.31203 -6.418569      16.84516 8.513716 4.026391 6.812582 3.240062 1.701134       5.168155 0.02 
1 1 1 -24 16 24 o 11.98335 4.418427  38.74822       19.50681 3.828571      43.3   0.000000       0.000000 38.74822       19.50681 ?        ?        11.98335 4.418427 ?              ?        0.01 
1 1 1 -24 16 25 o 5.950059 2.884346  -10.12022      14.88115 11.01334      -6.9   -36.97218      25.70213 3.420309       18.25151 6.290338 3.169398 7.410191 3.477961 -1.119853      4.705453 0.01 
1 1 1 -24 16 26 o 12.89827 3.373433  35.63733       12.29281 9.853130      -138.6 48.18248       14.94489 9.393912       21.61548 14.63995 3.663078 7.825837 3.706912 6.814115       5.211462 0.04 
1 1 1 -24 17 1  o 10.97192 3.474694  18.05776       11.94034 6.718845      -122.8 9.125061       15.04695 33.24823       19.62197 9.559301 3.788707 14.43636 4.436563 -4.877063      5.834157 0.01 
1 1 1 -24 17 2  o 20.73801 2.088527  62.23886       11.93627 16.93796      -138.0 44.41344       18.29289 75.45560       15.75160 16.74809 3.970223 22.68060 2.528723 -5.932512      4.707134 0.03 
1 1 1 -24 17 3  o 19.23829 2.243580  53.93181       11.83312 26.43624      70.8   33.90177       18.07863 68.94492       15.65165 14.58566 4.205754 21.62010 2.646244 -7.034443      4.969001 0.05 
1 1 1 -24 17 4  o 19.89450 2.088922  57.35236       11.43792 7.729736      -162.5 70.46345       18.46630 49.19134       14.56911 21.62083 3.149506 18.07090 2.990121 3.549931       4.342834 0.02 
1 1 1 -24 17 5  o 30.19439 1.712142  130.1315       14.38446 9.909205      -80.5  154.0380       25.43377 118.8885       17.44197 32.27527 2.849772 28.65973 2.194978 3.615543       3.597100 0.03 
1 1 1 -24 17 6  o 5.258452 2.511376  -12.90925      10.34027 12.70050      139.5  13.28592       44.05962 -14.43614      10.63736 13.84591 6.041446 5.225521 2.509330 8.620384       6.541850 0.01 
1 1 1 -24 17 7  o 21.15060 1.875942  64.45875       10.97058 22.25788      -28.2  57.68105       18.62485 68.05966       13.57557 19.24621 3.595862 21.58260 2.286067 -2.336393      4.261024 0.05 
1 1 1 -24 17 8  o 37.06158 1.490528  195.2305       15.40239 6.241491      95.6   178.8945       24.70883 205.6123       19.69771 34.90105 2.551610 37.85204 1.868356 -2.950996      3.162510 0.03 
1 1 1 -24 17 9  o 18.46922 2.070859  49.74307       10.50206 11.65361      146.1  41.94518       17.79464 53.91089       13.00933 16.10172 3.978839 19.05967 2.503499 -2.957952      4.700922 0.03 
1 1 1 -24 17 10 o 28.17109 2.036616  115.1000       15.92141 28.59462      -52.6  102.1649       22.06338 129.1544       22.99826 25.91146 3.109737 29.35743 2.839320 -3.445963      4.210962 0.10 
1 1 1 -24 17 11 o 29.55079 1.997355  126.6997       16.39366 31.55578      130.8  116.9076       22.41650 137.9582       24.03645 27.79735 2.930422 30.25491 2.878197 -2.457558      4.107480 0.13 
1 1 1 -24 17 12 o 22.30714 1.889777  72.28113       11.66711 2.664351      -21.1  76.85230       20.49485 70.08952       14.19096 22.10057 3.430330 21.72688 2.376498 0.3736916      4.173117 0.01 
1 1 1 -24 17 13 o 12.94740 2.767678  26.02288       9.708217 26.77626      -117.4 24.26069       18.02284 26.74320       11.52280 12.22563 4.278613 12.94559 3.203447 -0.7199593     5.344960 0.05 
1 1 1 -24 17 14 o 11.48797 2.122164  19.87951       6.560499 24.33789      49.0   2.828155       16.70222 22.99022       7.133867 8.641011 3.745509 12.36681 2.142265 -3.725801      4.314874 0.04 
1 1 1 -24 17 15 o 8.433781 2.507237  10.93883       6.340641 23.56279      135.4  7.986449       19.25118 11.29808       6.715337 9.627538 4.094002 8.564889 2.588186 1.062649       4.843507 0.03 
1 1 1 -24 17 16 o 16.37034 1.887124  39.69628       8.473385 21.74950      -69.8  17.22758       41.86619 40.65596       8.652451 12.32092 5.594513 16.56057 1.904692 -4.239647      5.909858 0.06 
1 1 1 -24 17 17 o 14.53835 1.956890  31.73832       7.746966 7.937456      -151.0 19.54365       18.97410 34.17788       8.486557 10.89746 4.274318 15.03159 2.076144 -4.134130      4.751860 0.02 
1 1 1 -24 17 18 o 7.749579 2.731183  9.007728       7.352566 6.980766      89.4   -14.73016      18.53728 13.43938       8.009544 7.026209 3.357527 9.087260 2.841511 -2.061051      4.398542 0.01 
1 1 1 -24 17 19 o 4.870737 2.216460  -2.664713      6.616014 7.956475      -143.4 -7.347578      16.52003 -1.770164      7.220331 7.080549 3.318658 5.243816 2.357474 1.836732       4.070770 0.01 
1 1 1 -24 17 20 o 8.449854 3.714352  6.909273       16.93022 9.093023      -15.3  6.909273       16.93022 0.000000       0.000000 8.449854 3.714352 ?        ?        ?              ?        0.02 
1 1 1 -24 17 21 o 6.352248 2.924886  -2.873988      11.98114 13.05949      154.8  11.22447       17.66652 -14.88054      16.30326 8.865132 3.847333 6.272467 3.035470 2.592666       4.900618 0.02 
1 1 1 -24 17 22 o 7.798637 3.419936  6.936068       14.27528 8.661832      48.6   14.57880       27.66000 4.161280       16.66643 9.382588 4.363253 7.760014 3.526019 1.622575       5.609883 0.02 
1 1 1 -24 17 23 o 7.991207 3.615270  7.665616       17.29081 3.920715      -97.9  0.000000       0.000000 7.665616       17.29081 ?        ?        7.991207 3.615270 ?              ?        0.01 
1 1 1 -24 17 24 o 10.31341 3.925244  26.35903       15.65185 1.429664      72.2   -10.24565      27.89497 43.17877       18.90895 7.508559 3.703355 12.58337 4.383962 -5.074813      5.738811 0.00 
1 1 1 -24 17 25 o 8.539633 3.689565  17.04951       16.10187 4.738396      -61.5  -6.663013      26.57546 30.80378       20.24002 7.310533 3.607385 9.949039 4.212894 -2.638506      5.546324 0.01 
1 1 1 -24 17 26 o 8.469707 3.265017  16.02497       10.92244 4.779522      -166.3 14.51414       12.85954 19.93748       20.69402 8.079085 3.385885 8.507185 3.889882 -0.4280996     5.157073 0.01 
1 1 1 -24 18 1  o 15.54560 2.580691  36.15033       10.81581 9.789723      154.7  37.17986       16.14457 35.31202       14.56833 15.27137 3.799380 14.98009 3.537728 0.2912750      5.191416 0.01 
1 1 1 -24 18 2  o 41.36681 1.505723  243.1935       17.37333 5.960286      -62.7  285.5914       26.69636 212.0468       22.88160 44.44123 2.156520 38.28537 2.147768 6.155869       3.043598 0.02 
1 1 1 -24 18 3  o 42.38142 1.477234  255.0744       17.46510 8.341699      36.0   286.3146       27.56003 234.1092       22.57727 44.45177 2.226201 40.32052 2.010512 4.131248       2.999688 0.04 
1 1 1 -24 18 4  o 27.68225 1.750426  109.8108       13.46872 18.04864      -100.2 111.2985       23.01121 109.0355       16.61147 27.17440 3.085436 27.39207 2.188758 -0.2176666     3.782932 0.05 
1 1 1 -24 18 5  o 7.684792 2.975194  6.251108       9.097952 3.452039      -126.2 23.54745       14.64328 -4.623431      11.61092 12.25972 3.843318 6.583314 2.971933 5.676407       4.858341 0.00 
1 1 1 -24 18 6  o 11.13508 3.007922  19.13555       9.576724 12.81434      5.2    44.29694       15.92632 4.885021       11.98570 16.79197 3.507992 8.104394 3.320585 8.687573       4.830351 0.02 
1 1 1 -24 18 7  o 31.54336 1.868077  143.2435       16.38945 19.17191      -29.8  191.3539       48.88029 137.1496       17.39650 33.18426 5.462059 30.77825 2.034463 2.406010       5.828647 0.07 
1 1 1 -24 18 8  o 26.70264 1.646452  102.1739       12.22354 10.42257      -97.4  118.9306       20.42833 92.82834       15.25605 28.29799 2.613353 25.20551 2.188041 3.092482       3.408392 0.04 
1 1 1 -24 18 9  o 15.75525 2.393218  37.07682       10.20372 19.36998      124.4  40.54285       18.37036 35.53038       12.27066 15.62696 4.141506 15.15082 3.004968 0.4761333      5.116826 0.04 
1 1 1 -24 18 10 o 21.79436 1.960788  69.19136       11.81198 11.27931      34.1   67.48786       20.12607 70.08645       14.58881 20.55924 3.636846 21.69319 2.449863 -1.133949      4.385029 0.03 
1 1 1 -24 18 11 o 10.59549 3.442309  17.51961       11.66499 12.93518      172.5  14.36618       16.91911 20.37671       16.10458 10.42862 4.051794 11.43088 4.040891 -1.002266      5.722398 0.02 
1 1 1 -24 18 12 o 14.07085 2.528380  30.26741       9.574371 13.64062      -109.6 19.15658       16.69836 35.70916       11.68611 11.16327 4.092740 15.13995 2.867661 -3.976680      4.997400 0.03 
1 1 1 -24 18 13 o 10.62875 2.283391  17.29641       6.578416 7.164109      64.6   11.23772       17.09711 18.34924       7.127108 9.815569 3.986899 10.91123 2.403001 -1.095660      4.655081 0.01 
1 1 1 -24 18 14 o 4.704858 2.089827  -1.410470      5.495304 16.99018      99.1   -23.39407      17.74426 0.9216734      5.779445 6.468725 3.139019 5.323930 2.252665 1.144795       3.863669 0.01 
1 1 1 -24 18 15 o 6.388277 2.413831  4.947893       5.893348 5.418152      -84.3  1.912546       16.42398 5.396469       6.313819 8.280407 3.648442 6.619961 2.499106 1.660446       4.422291 0.01 
1 1 1 -24 18 16 o 5.547992 2.324910  1.634943       6.062236 11.77395      -143.4 12.86268       18.45604 0.2770572      6.418360 9.859632 4.088116 5.384191 2.327845 4.475441       4.704419 0.01 
1 1 1 -24 18 17 o 6.498906 2.605257  4.379779       7.195376 17.98421      -2.6   14.22550       41.74570 4.078320       7.304701 11.35162 5.305894 6.456498 2.612012 4.895123       5.913977 0.02 
1 1 1 -24 18 18 o 8.289943 2.783816  11.06699       7.608889 7.099467      -107.2 -4.844718      17.41934 14.81880       8.458500 7.462658 3.467749 9.387283 2.917706 -1.924625      4.531919 0.01 
1 1 1 -24 18 19 o 15.25293 2.405130  37.27759       9.910316 8.258676      93.3   14.27113       18.68500 46.28290       11.69008 9.522855 4.040784 16.88711 2.557700 -7.364253      4.782235 0.03 
1 1 1 -24 18 20 o 10.15195 3.044024  18.45028       9.315432 8.681367      -128.3 1.211367       17.73650 25.01703       10.94683 7.815027 3.583800 11.67294 3.241501 -3.857913      4.832282 0.02 
1 1 1 -24 18 21 o 10.24957 3.899392  22.42137       15.44253 3.420560      73.1   33.64927       30.67042 18.60831       17.87339 10.85717 4.871736 9.581147 4.001885 1.276022       6.304672 0.01 
1 1 1 -24 18 22 o 6.776140 3.222977  -5.553466      16.67439 2.580183      147.8  0.000000       0.000000 -5.553466      16.67439 ?        ?        6.776140 3.222977 ?              ?        0.00 
1 1 1 -24 18 23 o 5.777665 2.810389  -12.44979      14.45269 2.718249      -90.0  -4.930897      27.67214 -15.27012      16.94790 7.783010 3.808162 6.055652 2.966592 1.727358       4.827294 0.00 
1 1 1 -24 18 24 o 11.66175 4.135995  36.90020       16.88312 0.9303881     96.9   -14.35536      28.48292 64.66312       20.96267 7.202331 3.585051 15.27931 4.562829 -8.076982      5.802758 0.00 
1 1 1 -24 18 25 o 4.761996 2.402692  -31.85387      15.06259 1.572289      39.4   9.982106       26.58253 -51.63883      18.28054 7.952154 3.854914 4.718223 2.407118 3.233931       4.544731 0.00 
1 1 1 -24 19 1  o 11.95501 3.042137  22.26583       10.18459 27.42924      -171.6 33.90544       15.03100 12.38627       13.84801 14.51668 3.696671 9.798306 3.700635 4.718377       5.230686 0.03 
1 1 1 -24 19 2  f 21.12226 2.084452  65.10211       12.14091 11.15979      21.5   88.66830       20.47137 52.31589       15.07903 24.10160 3.112733 18.48267 3.024623 5.618935       4.340213 0.02 
1 1 1 -24 19 3  o 13.48740 3.206163  28.54483       11.90322 16.67978      -15.9  36.61707       15.64668 17.45484       18.33963 15.06858 3.735351 11.24264 4.255877 3.825940       5.662627 0.02 
1 1 1 -24 19 4  o 6.941631 2.849564  3.249289       8.847828 6.631007      163.8  -2.624123      14.09109 7.072154       11.36826 7.505776 3.339472 8.326671 3.295390 -0.8208942     4.691659 0.00 
1 1 1 -24 19 5  o 6.630083 2.783160  1.904033       8.710618 13.18421      -83.0  5.844764       13.40123 -0.9788038     11.46216 8.533001 3.505352 6.988401 3.064562 1.544600       4.656074 0.01 
1 1 1 -24 19 6  o 14.95385 2.465936  33.62865       9.943773 10.25574      23.0   30.79415       15.54173 35.59317       12.93866 13.72261 3.881108 15.07436 3.172696 -1.351752      5.012884 0.02 
1 1 1 -24 19 7  o 15.57113 2.378995  36.29267       10.02173 15.87092      -172.4 35.10304       16.26913 37.02010       12.72199 14.59498 3.910902 15.41560 3.061797 -0.8206205     4.966866 0.03 
1 1 1 -24 19 8  o 26.34365 2.717377  104.6246       19.71366 6.477297      98.4   91.91482       43.96652 107.8228       22.05493 20.81070 6.676242 26.51616 3.031452 -5.705456      7.332251 0.02 
1 1 1 -24 19 9  o 16.87593 2.270290  42.46753       10.43306 4.775119      -41.7  39.29728       17.90253 44.09794       12.83853 15.23596 4.111254 16.93159 2.812621 -1.695638      4.981289 0.01 
1 1 1 -24 19 10 o 17.33988 2.216247  44.80742       10.49171 8.038030      -166.9 54.88164       17.92898 39.56109       12.93831 18.34907 3.625902 15.86366 3.029649 2.485411       4.725033 0.02 
1 1 1 -24 19 11 o 20.58644 1.939608  62.25299       11.02446 11.52974      29.2   48.32639       18.60919 69.78367       13.68428 16.82292 4.015205 21.59615 2.303473 -4.773233      4.629024 0.04 
1 1 1 -24 19 12 o 25.82140 1.793842  97.32417       12.86075 11.31185      -44.9  79.90269       23.40042 104.8638       15.39414 21.64229 4.017872 26.60846 2.087437 -4.966169      4.527769 0.05 
1 1 1 -24 19 13 o 17.09070 1.906408  43.27992       8.948221 27.79887      117.0  56.51825       19.16067 39.58732       10.11954 18.09066 3.905485 16.12610 2.312113 1.964554       4.538577 0.08 
1 1 1 -24 19 14 f 9.900704 2.439803  15.45226       6.704636 24.45012      -66.7  9.233673       17.22915 16.56202       7.278339 9.294603 3.908714 10.20928 2.557374 -0.9146738     4.670996 0.04 
1 1 1 -24 19 15 o 7.941167 2.562399  9.778058       6.470267 17.23730      93.5   3.422412       17.95288 10.72683       6.936416 8.581958 3.796415 8.269382 2.651678 0.3125753      4.630784 0.02 
1 1 1 -24 19 16 o 15.96505 2.141588  39.12786       9.311785 14.26988      -127.1 20.12421       18.56349 45.51730       10.76396 10.68633 4.216738 17.11537 2.309911 -6.429044      4.807970 0.05 
1 1 1 -24 19 17 o 21.96112 2.150482  74.27535       13.02581 4.995770      -139.4 48.10902       19.62639 94.87489       17.41397 15.38926 4.364440 24.33838 2.601199 -8.949120      5.080804 0.02 
1 1 1 -24 19 18 o 13.45632 2.861443  30.68098       10.42639 9.819772      29.5   62.65791       34.36048 27.43805       10.94232 14.38762 5.717886 12.47019 3.142416 1.917422       6.524492 0.03 
1 1 1 -24 19 19 o 12.28933 2.873523  26.22761       9.688915 5.701741      49.8   5.432548       17.80243 34.97957       11.54920 8.233709 3.701693 14.11483 3.019928 -5.881122      4.777289 0.02 
1 1 1 -24 19 20 o 10.78409 3.900383  25.05334       15.09294 3.359219      -152.1 34.52774       32.27244 22.40102       17.07536 10.88750 4.931000 10.16400 4.033558 0.7235012      6.370585 0.01 
1 1 1 -24 19 21 o 6.671909 3.111234  -2.253987      14.21746 10.68648      117.4  -18.81838      34.16254 1.215919       15.63584 7.972642 3.961444 7.226155 3.332339 0.7464867      5.176632 0.02 
1 1 1 -24 19 22 o 7.395819 3.326175  5.701503       14.38802 9.637309      -49.0  -25.47566      28.17462 16.70050       16.73464 7.046916 3.516867 8.875757 3.796913 -1.828841      5.175413 0.02 
1 1 1 -24 19 23 o 7.136883 3.302141  3.799989       15.54063 2.428295      132.1  -17.64199      29.39374 12.11908       18.30882 7.201326 3.593651 8.122780 3.692743 -0.9214535     5.152735 0.00 
1 1 1 -24 19 24 o 7.049952 3.280835  4.105186       15.68250 2.164056      19.7   1.195867       28.93947 5.314751       18.65991 7.694807 3.790779 7.383235 3.481226 0.3115721      5.146741 0.00 
1 1 1 -24 20 1  o 10.17096 3.224936  15.94168       10.28279 4.157769      38.0   8.288185       16.06773 21.25044       13.38201 9.386178 3.845100 11.55900 3.680612 -2.172821      5.322752 0.00 
1 1 1 -24 20 2  o 19.19433 2.136518  54.27090       11.26355 7.801686      -25.6  57.66056       16.41706 51.25631       15.48215 19.23669 3.164543 18.10954 3.175668 1.127148       4.483213 0.02 
1 1 1 -24 20 3  o 23.68672 1.854860  81.43560       12.17732 5.104785      144.2  84.83510       18.26733 78.71673       16.33661 23.61764 2.824320 22.88041 2.601720 0.7372284      3.840017 0.01 
1 1 1 -24 20 4  o 12.54377 3.248952  25.12511       11.47625 6.630025      85.2   20.10176       14.29792 34.22218       19.24098 11.29173 3.816146 14.14135 4.401399 -2.849624      5.825399 0.01 
1 1 1 -24 20 5  f 9.616495 3.017188  14.21746       9.022780 14.09315      -110.6 6.309818       13.41684 20.74645       12.19129 8.536787 3.507202 11.38363 3.496787 -2.846840      4.952574 0.02 
1 1 1 -24 20 6  o 6.206513 2.688942  0.2015594E-01  8.599720 13.72721      137.4  -3.356860      13.12830 2.558320       11.38156 7.079813 3.181210 7.444987 3.156167 -0.3651743     4.481237 0.01 
1 1 1 -24 20 7  o 5.805192 2.580094  -1.894162      8.388505 4.227533      -111.2 -5.349257      12.96243 0.5954002      11.00317 6.784539 3.093187 7.018071 3.041056 -0.2335320     4.337721 0.00 
1 1 1 -24 20 8  o 13.73513 2.580158  29.06517       9.537782 11.84461      -145.5 33.32743       15.53390 26.48600       12.08373 14.04721 3.846089 12.74718 3.349816 1.300028       5.100359 0.02 
1 1 1 -24 20 9  o 32.16370 1.555066  149.0121       13.93275 19.72562      9.8    127.4338       21.94268 163.5889       18.03488 28.82309 2.758442 33.42745 1.939403 -4.604364      3.371985 0.09 
1 1 1 -24 20 10 o 13.37944 3.049852  28.84426       11.14627 5.774511      2.5    41.49821       39.77837 27.76605       11.61144 14.35617 5.981221 13.03714 3.209629 1.319029       6.787983 0.01 
1 1 1 -24 20 11 o 11.09678 2.987410  19.96812       9.465940 10.03690      64.1   35.00517       17.93152 14.15884       11.14544 13.92415 4.233860 9.557129 3.363106 4.367025       5.407037 0.02 
1 1 1 -24 20 12 o 10.46143 2.403044  17.14761       6.875620 13.07124      140.6  -11.40239      17.10599 22.64885       7.508882 7.098257 3.342628 12.10833 2.303776 -5.010078      4.059625 0.02 
1 1 1 -24 20 13 o 14.62285 1.903838  32.03312       7.593585 9.825418      -18.1  22.78611       18.23850 33.97218       8.351897 11.35153 4.255594 14.98867 2.047895 -3.637140      4.722707 0.03 
1 1 1 -24 20 14 o 8.275739 3.337598  8.525908       11.88549 3.418162      -35.1  18.63265       17.78082 0.3624648      15.98023 10.51522 4.133719 7.844358 3.518456 2.670862       5.428367 0.00 
1 1 1 -24 20 15 o 10.25611 2.732787  17.38999       7.971506 11.54175      126.1  2.524436       16.96837 21.59993       9.030001 8.170291 3.647936 11.37853 2.847559 -3.208237      4.627746 0.02 
1 1 1 -24 20 16 o 8.787472 3.127084  12.70341       9.658305 3.751560      32.6   12.23592       15.80088 12.98228       12.20351 9.153533 3.787828 8.992136 3.455138 0.1613970      5.126951 0.01 
1 1 1 -24 20 17 o 12.26974 4.241862  31.83819       17.68700 14.14936      -88.9  31.83819       17.68700 0.000000       0.000000 12.26974 4.241862 ?        ?        ?              ?        0.04 
1 1 1 -24 20 18 o 15.43202 2.456386  38.94077       10.23618 7.168338      110.0  16.94872       18.12005 49.24829       12.40519 9.594731 4.020011 17.16258 2.674193 -7.567849      4.828229 0.03 
1 1 1 -24 20 19 o 8.381000 3.622479  10.20363       15.53397 6.908693      -40.8  0.000000       0.000000 10.20363       15.53397 ?        ?        8.381000 3.622479 ?              ?        0.01 
1 1 1 -24 20 20 o 9.122305 3.705318  16.65434       14.76742 11.79012      153.3  -4.277773      30.08502 23.29858       16.94987 8.277102 4.032592 10.09662 4.014857 -1.819518      5.690420 0.03 
1 1 1 -24 20 21 f 5.819139 2.817847  -11.14420      14.10514 9.614959      -41.3  -18.81647      28.80204 -8.723601      16.17792 7.350817 3.649912 6.365156 3.066290 0.9856615      4.766969 0.01 
1 1 1 -24 20 22 o 9.477660 3.811242  22.08692       15.44951 2.008449      -72.8  26.88886       30.53044 20.43400       17.91222 9.270520 4.395414 9.084342 3.907891 0.1861782      5.881435 0.01 
1 1 1 -24 20 23 o 10.19495 3.990855  28.78962       16.51333 7.554417      127.3  40.71523       30.94935 24.04338       19.52479 9.778666 4.569980 9.197955 4.017399 0.5807104      6.084753 0.03 
1 1 1 -24 21 1  o 19.63913 2.148852  57.09505       11.59846 19.87115      74.6   54.49810       16.25421 59.78913       16.55535 18.54285 3.256204 19.51508 3.143125 -0.9722309     4.525715 0.05 
1 1 1 -24 21 2  o 29.53904 2.064890  128.0142       16.93403 8.182742      -159.5 65.21694       33.28473 149.9452       19.67000 18.00656 5.811902 31.85982 2.223746 -13.85326      6.222800 0.03 
1 1 1 -24 21 3  o 15.52005 2.486233  36.62635       10.41687 11.09688      -12.2  40.93576       14.97285 32.58382       14.50180 15.86299 3.474731 14.01629 3.663125 1.846698       5.048984 0.02 
1 1 1 -24 21 4  o 16.48637 2.315731  40.89326       10.37291 7.671666      165.8  21.27295       15.04521 58.66918       14.32061 11.44362 3.913896 19.57153 2.690029 -8.127910      4.749193 0.02 
1 1 1 -24 21 5  o 18.61395 2.588064  52.92183       13.09581 9.733802      148.4  52.95689       16.44561 52.86105       21.64996 18.10905 3.374575 17.23499 4.461630 0.8740559      5.594095 0.02 
1 1 1 -24 21 6  o 8.460167 3.298340  8.726851       11.24221 5.226441      -3.9   14.26523       14.22908 -0.4738015     18.33982 9.938663 3.751749 8.511286 3.796854 1.427378       5.337763 0.01 
1 1 1 -24 21 7  o 17.94598 2.167845  48.22701       10.64942 7.489822      38.6   34.18180       15.95906 59.50146       14.29852 14.05647 3.917783 19.63404 2.676166 -5.577560      4.744565 0.02 
1 1 1 -24 21 8  o 15.31386 2.468894  36.08154       10.20413 5.837844      -71.4  39.21690       15.72906 33.80300       13.40873 15.14227 3.740221 14.24877 3.413141 0.8934917      5.063475 0.01 
1 1 1 -24 21 9  o 7.335442 2.979810  5.156866       9.551668 6.848526      -22.7  0.6853985      16.56763 7.383044       11.69002 8.181201 3.631604 8.195290 3.308302 -0.1408863E-01 4.912577 0.01 
1 1 1 -24 21 10 o 15.29926 2.518083  36.44788       10.38931 1.482331      124.7  41.57973       17.30312 33.55474       12.99188 15.23037 4.011442 14.13524 3.342595 1.095129       5.221552 0.00 
1 1 1 -24 21 11 o 13.13441 2.349954  26.80005       8.306828 13.01773      33.0   2.625865       34.18279 28.31725       8.563536 10.48513 4.867274 13.50624 2.354960 -3.021111      5.407051 0.03 
1 1 1 -24 21 12 o 18.82505 1.717799  52.35332       8.935376 13.96977      -130.8 13.47325       18.47735 64.22091       10.20839 9.857741 4.089181 20.82855 1.771013 -10.97081      4.456219 0.05 
1 1 1 -24 21 13 o 4.373842 2.082483  -7.565229      6.997490 8.304938      37.2   -3.000617      16.73258 -8.532726      7.703458 7.600823 3.483830 4.546904 2.170475 3.053920       4.104636 0.01 
1 1 1 -24 21 14 o 9.107538 3.075452  13.80483       9.286223 2.882538      126.1  19.94956       16.80779 11.10502       11.14102 10.50864 4.050446 8.580905 3.300227 1.927738       5.224711 0.00 
1 1 1 -24 21 15 o 9.440333 3.449432  15.42890       11.84629 6.620398      -2.2   9.759284       17.21410 20.52949       16.32742 8.897407 3.829268 10.44425 4.000721 -1.546845      5.537965 0.01 
1 1 1 -24 21 16 o 10.55793 2.919852  19.43672       8.902294 4.051916      166.1  5.912148       16.50724 24.98342       10.57134 8.215669 3.637075 11.81636 3.146348 -3.600687      4.809140 0.01 
1 1 1 -24 21 17 o 8.909890 3.090194  14.07526       9.389923 11.93462      114.4  3.412103       17.53848 18.35994       11.11753 7.944342 3.612639 9.883384 3.364800 -1.939042      4.936906 0.02 
1 1 1 -24 21 18 o 9.419452 3.820712  17.47967       15.67626 13.61891      -82.3  0.000000       0.000000 17.47967       15.67626 ?        ?        9.419452 3.820712 ?              ?        0.03 
1 1 1 -24 21 19 o 5.891500 2.820957  -8.964215      13.22835 3.226552      153.8  -3.806072      28.64742 -10.36214      14.91354 8.191635 3.978191 6.130623 2.950954 2.061012       4.953194 0.00 
1 1 1 -24 21 20 o 5.514816 2.685844  -13.10029      13.31243 5.437916      -162.4 18.83748       29.14197 -21.52254      14.96514 9.146525 4.324053 5.359551 2.655919 3.786974       5.074578 0.01 
1 1 1 -24 21 21 f 5.027356 2.502389  -22.38238      13.87494 13.66119      12.9   12.26422       28.88894 -32.77080      15.81889 8.514311 4.100564 4.964423 2.499418 3.549888       4.802261 0.01 
1 1 1 -24 21 22 o 8.809737 4.227521  22.40102       30.07210 4.672987      -174.5 22.40102       30.07210 0.000000       0.000000 8.809737 4.227521 ?        ?        ?              ?        0.01 
1 1 1 -24 22 1  o 15.39100 2.567767  36.42401       10.65286 3.515766      -173.0 27.72780       14.14082 47.83570       16.19887 12.83023 3.725629 17.06724 3.514240 -4.237008      5.121542 0.01 
1 1 1 -24 22 2  o 7.279899 2.960992  4.722098       9.445449 5.549792      26.6   -0.2061891     12.88325 10.45002       13.88916 7.342881 3.233497 9.191938 3.641009 -1.849058      4.869543 0.00 
1 1 1 -24 22 3  o 10.03078 3.815409  14.65398       14.78272 5.350955      104.7  6.945652       26.47433 18.14616       17.81940 10.43415 4.613245 10.88985 4.177470 -0.4557018     6.223607 0.01 
1 1 1 -24 22 4  o 8.961348 3.111872  12.11482       9.523504 5.325190      -171.5 20.24555       13.51298 4.090803       13.42400 11.06802 3.709765 8.045455 3.419873 3.022566       5.045580 0.01 
1 1 1 -24 22 5  o 13.62112 2.819152  29.45908       10.37478 6.160064      78.4   22.05975       14.68593 36.83070       14.65841 11.43394 3.867566 14.76750 3.588512 -3.333559      5.275934 0.01 
1 1 1 -24 22 6  o 19.89699 2.065594  59.06857       11.31579 11.00031      -35.0  46.10069       16.15970 71.54520       15.85066 16.52485 3.602039 21.45561 2.704146 -4.930763      4.504119 0.03 
1 1 1 -24 22 7  o 9.604025 3.426156  14.40227       11.60099 14.76896      165.2  3.837148       14.34010 34.41315       19.73549 8.124419 3.495787 13.56213 4.481597 -5.437712      5.683770 0.02 
1 1 1 -24 22 8  o 14.97532 2.614508  35.24213       10.54120 0.7791062     172.6  32.84119       16.02194 37.07462       13.99734 13.51856 3.977011 14.78888 3.450979 -1.270322      5.265536 0.00 
1 1 1 -24 22 9  o 19.69125 2.081986  58.39651       11.28087 8.844122      -99.3  41.18627       16.86586 72.32881       15.17491 15.11401 3.950644 21.54524 2.571666 -6.431229      4.713921 0.03 
1 1 1 -24 22 10 o 7.065800 2.672457  6.521934       7.227974 13.76865      -31.4  -18.72548      15.01790 14.13339       8.245831 5.974837 2.896643 9.318110 2.878233 -3.343273      4.083474 0.02 
1 1 1 -24 22 11 o 12.95927 2.506009  26.74485       8.745265 8.462843      -171.9 39.78845       16.65073 21.77606       10.27685 14.61246 3.974226 11.29925 3.141873 3.313212       5.066146 0.02 
1 1 1 -24 22 12 o 4.388958 2.101319  -8.540928      7.336317 4.000277      30.8   -7.491045      15.76534 -8.831115      8.288410 6.938573 3.248846 4.721607 2.253181 2.216966       3.953711 0.00 
1 1 1 -24 22 13 o 9.106032 3.405198  13.72946       11.66242 4.129038      -8.5   -13.43870      28.58583 19.15449       12.77386 8.464693 4.077256 10.28403 3.601856 -1.819336      5.440348 0.01 
1 1 1 -24 22 14 o 7.247681 2.890923  6.773306       8.814870 5.368046      99.5   15.68065       16.38815 3.147178       10.45629 9.571210 3.897518 6.892862 2.975623 2.678348       4.903568 0.01 
1 1 1 -24 22 15 o 8.724700 2.990910  13.09408       8.787117 7.467871      -31.7  18.11289       16.68369 11.16739       10.33708 9.813346 3.955518 8.311313 3.183402 1.502033       5.077418 0.01 
1 1 1 -24 22 16 o 7.923690 3.258522  9.033918       11.59639 3.862614      120.8  9.922530       17.39141 8.322560       15.56047 8.604155 3.773938 8.240236 3.592994 0.3639183      5.210778 0.01 
1 1 1 -24 22 17 o 10.00149 3.750267  20.71458       14.16580 6.751866      -166.1 39.98954       28.93437 14.63800       16.24601 11.47376 4.951522 8.987860 3.788535 2.485904       6.234627 0.02 
1 1 1 -24 22 18 o 6.182253 2.915585  -5.077043      13.10148 2.001538      -153.6 -18.98453      28.05393 -1.197776      14.81645 7.433127 3.674985 6.853256 3.189184 0.5798717      4.865841 0.00 
1 1 1 -24 22 19 o 8.032990 3.447017  11.03422       13.87110 6.583967      156.9  16.68904       29.53540 9.434017       15.71161 9.006332 4.285366 7.939893 3.529822 1.066440       5.551937 0.01 
1 1 1 -24 22 20 o 8.635096 3.613910  16.03084       14.61925 7.999702      1.7    10.58749       29.19773 17.85206       16.88872 8.453084 4.083802 8.845635 3.799754 -0.3925514     5.578133 0.02 
1 1 1 -24 23 1  o 6.165038 2.761740  -2.272906      9.811842 11.77537      -5.3   7.715577       13.13833 -14.86878      14.75383 8.539901 3.485152 6.289460 3.002692 2.250441       4.600265 0.01 
1 1 1 -24 23 2  o 18.99832 2.604998  55.80733       13.46345 10.53883      117.8  62.81643       16.23492 40.37148       24.09265 19.85991 3.021009 14.38719 4.951759 5.472726       5.800553 0.02 
1 1 1 -24 23 3  o 20.53087 2.130939  63.18058       12.04575 7.044865      -39.2  57.67572       16.73026 69.10600       17.35759 18.75650 3.313720 20.75613 3.087007 -1.999634      4.528835 0.02 
1 1 1 -24 23 4  o 4.937688 2.361029  -10.60652      9.198212 6.033013      -83.7  -3.050154      12.48218 -19.58605      13.60695 6.793615 3.072757 5.597023 2.723517 1.196592       4.106018 0.00 
1 1 1 -24 23 5  o 7.235066 3.130129  1.984408       11.62013 7.951808      47.1   -8.906934      25.46841 4.847716       13.05856 8.786048 4.118842 7.979280 3.381601 0.8067679      5.329173 0.01 
1 1 1 -24 23 6  o 10.96001 3.254694  20.23221       10.68934 12.78185      151.3  15.78957       16.94150 23.17068       13.77815 10.16339 4.022686 11.49799 3.741542 -1.334605      5.493737 0.02 
1 1 1 -24 23 7  o 13.27748 2.941937  28.96808       10.62606 7.889027      -53.3  23.40456       15.58971 33.79568       14.52207 11.42076 3.980524 13.79752 3.693951 -2.376761      5.430456 0.02 
1 1 1 -24 23 8  o 6.906878 2.913292  3.377482       9.616871 2.232094      -48.0  9.110716       14.55320 -1.066626      12.81301 8.758389 3.630750 7.018476 3.149085 1.739913       4.806150 0.00 
1 1 1 -24 23 9  o 10.96040 2.936610  20.13969       9.173518 6.403899      -128.3 -3.055135      14.82134 34.54306       11.67949 7.204145 3.293281 14.39458 3.001473 -7.190438      4.455843 0.01 
1 1 1 -24 23 10 o 9.631790 2.975815  15.61854       8.813833 5.848945      -153.2 16.84716       15.22307 14.99902       10.80998 9.956550 3.850201 9.439491 3.312874 0.5170584      5.079289 0.01 
1 1 1 -24 23 11 o 6.640999 2.871014  2.178226       9.761663 1.593647      -157.2 2.608707       15.16724 1.873817       12.75433 7.799109 3.467631 7.259960 3.206280 0.5391493      4.722785 0.00 
1 1 1 -24 23 12 o 9.435968 3.033805  15.35106       9.075374 6.309673      34.3   18.22141       16.46120 14.09763       10.87790 10.02706 3.966351 9.102931 3.308572 0.9241314      5.165132 0.01 
1 1 1 -24 23 13 o 6.237362 2.689865  2.068528       8.527182 5.468522      -44.3  -2.833282      15.34002 4.260514       10.25809 7.113826 3.287694 7.009570 2.984888 0.1042562      4.440550 0.01 
1 1 1 -24 23 14 o 7.825736 3.092129  9.140992       9.994254 5.190310      119.4  -21.29338      27.66729 13.70825       10.71797 7.683708 3.769549 8.857971 3.273535 -1.174263      4.992548 0.01 
1 1 1 -24 23 15 o 10.39428 4.038976  23.18400       16.81392 8.293332      -55.1  0.000000       0.000000 23.18400       16.81392 ?        ?        10.39428 4.038976 ?              ?        0.02 
1 1 1 -24 23 16 f 8.782484 3.614451  14.11821       14.28234 8.359487      108.3  27.74823       27.17147 8.914573       16.78876 10.31124 4.609157 8.237140 3.656135 2.074105       5.883166 0.02 
1 1 1 -24 23 17 o 9.016069 3.635945  16.53463       14.10437 2.257172      -26.0  32.00691       27.85242 11.19860       16.35668 10.33870 4.640541 8.319179 3.654101 2.019525       5.906528 0.00 
1 1 1 -24 23 18 o 8.459876 3.540758  13.86484       14.03447 10.29291      -177.2 6.645825       27.24135 16.47325       16.37483 8.380960 4.022254 8.847866 3.769577 -0.4669065     5.512552 0.02 
1 1 1 -24 23 19 o 6.920811 3.172267  2.854747       13.87535 6.623990      -8.4   7.642700       28.64429 1.386839       15.86034 8.305538 4.020351 7.021004 3.278011 1.284534       5.187348 0.01 
1 1 1 -24 24 1  o 7.702644 3.183444  5.404880       11.14173 11.86780      83.1   10.90369       13.21827 -8.089574      20.70704 9.036320 3.560523 8.091600 3.767058 0.9447193      5.183440 0.01 
1 1 1 -24 24 2  o 7.569798 3.079150  5.853129       10.21530 12.29934      -90.1  3.039710       14.25954 8.819185       14.64124 7.948181 3.452891 8.848139 3.652351 -0.8999577     5.026144 0.01 
1 1 1 -24 24 3  o 7.235547 3.004246  4.449964       9.986363 2.091105      -18.6  1.733545       14.02729 7.241689       14.22039 7.701519 3.383323 8.508725 3.562871 -0.8072066     4.913342 0.00 
1 1 1 -24 24 4  o 16.01109 2.841016  41.32736       12.24342 7.572253      7.6    42.18571       18.77913 40.69276       16.14705 14.91077 4.282435 15.07357 3.827668 -0.1627960     5.743717 0.02 
1 1 1 -24 24 5  o 29.58643 1.688330  128.6001       13.89805 11.37144      124.6  119.4193       19.94742 137.2614       19.37472 27.58095 2.620036 29.91278 2.336823 -2.331827      3.510745 0.05 
1 1 1 -24 24 6  o 17.02450 2.938859  47.42896       13.47352 11.02857      -158.5 27.74823       28.57871 53.05352       15.27799 11.94034 5.028470 17.80234 3.188811 -5.861997      5.954328 0.03 
1 1 1 -24 24 7  o 23.28604 1.964679  81.61578       12.66285 18.87222      36.9   72.81263       18.35883 89.60432       17.48877 20.74871 3.275521 23.69475 2.689289 -2.946043      4.238078 0.07 
1 1 1 -24 24 8  o 10.08816 3.000479  17.25799       9.079087 7.107540      -131.7 12.65549       14.84245 20.00976       11.47665 9.228206 3.726887 10.64397 3.410606 -1.415766      5.051922 0.01 
1 1 1 -24 24 9  o 5.627228 2.537055  -1.903571      8.430064 7.059778      -141.0 7.375214       14.80855 -6.352192      10.25368 8.365956 3.575099 5.627306 2.630060 2.738651       4.438305 0.01 
1 1 1 -24 24 10 o 8.070445 3.493215  6.022646       14.48617 5.438083      -52.8  6.022646       14.48617 0.000000       0.000000 8.070445 3.493215 ?        ?        ?              ?        0.01 
1 1 1 -24 24 11 o 7.827722 3.017698  9.127983       9.330758 11.61147      110.8  -3.069498      15.76954 15.69882       11.57430 7.189675 3.326499 9.415014 3.414155 -2.225339      4.766766 0.02 
1 1 1 -24 24 12 o 6.912498 2.865452  5.213381       9.064266 5.277941      -89.6  24.49459       16.65818 -2.896629      10.80367 10.85107 4.067242 6.079055 2.791160 4.772017       4.932852 0.01 
1 1 1 -24 24 13 o 6.124199 2.703299  1.017255       9.055511 2.516506      -8.7   -7.938986      16.71475 4.738152       10.77360 6.801950 3.232859 7.083107 3.038612 -0.2811570     4.436727 0.00 
1 1 1 -24 24 14 o 6.431043 2.999741  -3.743474      13.23138 3.846704      -51.9  2.601039       27.47868 -5.658500      15.09677 8.641322 4.117813 6.617240 3.123468 2.024082       5.168407 0.00 
1 1 1 -24 24 15 o 7.777788 3.371466  7.920860       13.53391 5.358235      -111.4 -13.97151      27.15575 15.15554       15.61079 7.631114 3.741859 8.931198 3.735907 -1.300084      5.287581 0.01 
1 1 1 -24 24 16 o 9.507560 3.756523  19.62798       14.75003 5.214643      80.4   21.98088       28.42657 18.76109       17.25461 9.546523 4.433969 9.294661 3.910339 0.2518625      5.911922 0.01 
1 1 1 -24 24 17 o 6.452053 3.025372  -2.493287      13.75408 3.176816      -162.9 25.15101       27.98456 -11.29790      15.79323 9.553513 4.424099 6.118345 2.967218 3.435167       5.327011 0.00 
1 1 1 -24 25 3  o 14.51849 2.885579  34.44554       11.29238 8.737384      -63.2  22.94951       15.86000 46.26563       16.08199 11.26735 4.007444 16.22600 3.637557 -4.958650      5.412156 0.02 
1 1 1 -24 25 4  o 8.074852 3.145301  8.869885       10.21587 6.621182      142.1  26.35071       14.76369 -7.189347      14.15065 11.95063 3.871858 6.649896 3.101948 5.300738       4.961185 0.01 
1 1 1 -24 25 5  o 7.097534 2.980864  4.206706       9.999804 4.202811      110.7  10.85777       14.52134 -1.791864      13.79066 8.939018 3.657902 7.098028 3.218178 1.840991       4.872055 0.00 
1 1 1 -24 25 6  o 6.672700 3.001737  -1.105539      11.72659 11.98286      -15.4  -2.510542      14.62008 1.428852       19.63577 7.159983 3.272240 8.417056 3.825622 -1.257073      5.034177 0.01 
1 1 1 -24 25 7  o 18.43377 2.146668  52.53029       10.84917 7.600866      -123.2 37.98537       16.99418 62.53627       14.09530 13.85061 4.101448 19.68222 2.628924 -5.831606      4.871665 0.02 
1 1 1 -24 25 8  o 16.65038 3.295869  48.74619       14.78938 5.067998      73.6   -25.43747      28.55156 75.94957       17.28969 7.817471 3.833972 21.21551 3.000561 -13.39804      4.868542 0.02 
1 1 1 -24 25 9  o 12.50377 4.124081  32.41898       16.71490 7.442852      180.0  32.41898       16.71490 0.000000       0.000000 12.50377 4.124081 ?        ?        ?              ?        0.02 
1 1 1 -24 25 10 o 13.43465 4.183354  38.29604       17.37965 3.232484      66.1   38.29604       17.37965 0.000000       0.000000 13.43465 4.183354 ?        ?        ?              ?        0.01 
1 1 1 -24 25 11 o 8.830390 3.174582  13.72555       9.980324 3.101390      35.3   -5.744832      16.43183 25.10704       12.56314 6.959529 3.276929 11.34861 3.560202 -4.389076      4.838729 0.01 
1 1 1 -24 25 12 o 7.829291 3.571967  3.198781       17.32400 5.856822      -107.6 0.000000       0.000000 3.198781       17.32400 ?        ?        7.829291 3.571967 ?              ?        0.01 
1 1 1 -24 25 13 o 8.026433 3.484705  8.512843       14.50476 4.260903      -88.5  11.94148       27.59155 7.203464       17.05093 9.194260 4.302749 8.116996 3.638069 1.077264       5.634643 0.01 
1 1 1 -24 25 14 o 6.066250 2.891616  -7.815535      13.57169 2.642990      67.9   34.71871       28.03453 -20.83504      15.51034 10.76817 4.754695 5.595487 2.760114 5.172687       5.497759 0.00 
1 1 1 -23 0  1  o 41.07268 2.269884  238.3847       25.86443 13.11062      0.0    238.3847       25.86443 238.3847       25.86443 41.07268 2.269884 41.07268 2.269884 0.000000       0.000000 0.02 
1 1 1 -23 0  2  f 112.3901 2.355072  1771.370       73.87756 13.80429      0.0    1771.370       73.87756 1771.370       73.87756 112.3901 2.355072 112.3901 2.355072 0.000000       0.000000 0.06 
1 1 1 -23 0  3  o 79.40061 3.342770  889.7385       73.85549 66.10968      0.0    889.7385       73.85549 889.7385       73.85549 79.40061 3.342770 79.40061 3.342770 0.000000       0.000000 0.20 
1 1 1 -23 0  4  o 40.85342 2.257927  235.7968       25.59080 15.68012      180.0  235.7968       25.59080 235.7968       25.59080 40.85342 2.257927 40.85342 2.257927 0.000000       0.000000 0.03 
1 1 1 -23 0  5  o 93.96886 2.177621  1238.093       57.10183 45.87809      0.0    1238.093       57.10183 1238.093       57.10183 93.96886 2.177621 93.96886 2.177621 0.000000       0.000000 0.17 
1 1 1 -23 0  6  o 104.0938 2.237048  1519.171       64.99170 0.9480936E-01 180.0  1519.171       64.99170 1519.171       64.99170 104.0938 2.237048 104.0938 2.237048 0.000000       0.000000 0.00 
1 1 1 -23 0  7  o 42.12039 2.140499  250.2734       25.04021 50.53490      180.0  250.2734       25.04021 250.2734       25.04021 42.12039 2.140499 42.12039 2.140499 0.000000       0.000000 0.09 
1 1 1 -23 0  8  o 53.86016 2.618224  409.4440       39.18581 42.69759      0.0    409.4440       39.18581 409.4440       39.18581 53.86016 2.618224 53.86016 2.618224 0.000000       0.000000 0.10 
1 1 1 -23 0  9  o 77.21082 2.027716  836.2712       43.67356 3.120399      180.0  836.2712       43.67356 836.2712       43.67356 77.21082 2.027716 77.21082 2.027716 0.000000       0.000000 0.01 
1 1 1 -23 0  10 o 85.01067 2.065609  1013.709       48.99511 24.83328      180.0  1013.709       48.99511 1013.709       48.99511 85.01067 2.065609 85.01067 2.065609 0.000000       0.000000 0.11 
1 1 1 -23 0  11 o 31.99016 2.368427  145.7651       20.89562 34.16843      0.0    145.7651       20.89562 145.7651       20.89562 31.99016 2.368427 31.99016 2.368427 0.000000       0.000000 0.06 
1 1 1 -23 0  12 o 34.57190 2.203732  169.5176       21.08513 2.591081      0.0    169.5176       21.08513 169.5176       21.08513 34.57190 2.203732 34.57190 2.203732 0.000000       0.000000 0.01 
1 1 1 -23 0  13 o 38.00320 2.080539  204.2005       21.93820 36.29990      0.0    204.2005       21.93820 204.2005       21.93820 38.00320 2.080539 38.00320 2.080539 0.000000       0.000000 0.08 
1 1 1 -23 0  14 o 49.94740 2.851463  354.2531       39.49253 7.912534      180.0  354.2531       39.49253 354.2531       39.49253 49.94740 2.851463 49.94740 2.851463 0.000000       0.000000 0.03 
1 1 1 -23 0  15 o 11.73932 4.550502  26.65087       14.18748 17.19956      180.0  26.65087       14.18748 26.65087       14.18748 11.73932 4.550502 11.73932 4.550502 0.000000       0.000000 0.02 
1 1 1 -23 0  16 o 19.42070 3.187766  57.28119       15.89779 22.31904      180.0  57.28119       15.89779 57.28119       15.89779 19.42070 3.187766 19.42070 3.187766 0.000000       0.000000 0.04 
1 1 1 -23 0  17 o 12.86989 4.294734  30.18343       13.75864 13.94775      0.0    30.18343       13.75864 30.18343       13.75864 12.86989 4.294734 12.86989 4.294734 0.000000       0.000000 0.02 
1 1 1 -23 0  18 o 34.24418 2.942874  169.5640       27.65816 9.916093      0.0    169.5640       27.65816 169.5640       27.65816 34.24418 2.942874 34.24418 2.942874 0.000000       0.000000 0.03 
1 1 1 -23 0  19 o 44.13111 1.897937  275.3719       23.30244 30.19528      180.0  275.3719       23.30244 275.3719       23.30244 44.13111 1.897937 44.13111 1.897937 0.000000       0.000000 0.14 
1 1 1 -23 0  20 o 11.85744 4.237033  26.57655       12.81077 15.48458      180.0  26.57655       12.81077 26.57655       12.81077 11.85744 4.237033 11.85744 4.237033 0.000000       0.000000 0.02 
1 1 1 -23 0  21 o 9.040977 4.354533  17.54433       12.74280 10.64389      180.0  17.54433       12.74280 17.54433       12.74280 9.040977 4.354533 9.040977 4.354533 0.000000       0.000000 0.01 
1 1 1 -23 0  22 o 42.51194 1.447185  255.0219       17.14361 1.895296      0.0    255.0219       17.14361 255.0219       17.14361 42.51194 1.447185 42.51194 1.447185 0.000000       0.000000 0.01 
1 1 1 -23 0  23 o 39.67274 1.481359  222.7025       16.36758 8.448851      0.0    222.7025       16.36758 222.7025       16.36758 39.67274 1.481359 39.67274 1.481359 0.000000       0.000000 0.05 
1 1 1 -23 0  24 o 14.63349 2.507379  33.20058       9.348731 28.07911      180.0  33.20058       9.348731 33.20058       9.348731 14.63349 2.507379 14.63349 2.507379 0.000000       0.000000 0.07 
1 1 1 -23 0  25 o 20.47423 1.955299  61.49364       10.93588 26.08775      0.0    61.49364       10.93588 61.49364       10.93588 20.47423 1.955299 20.47423 1.955299 0.000000       0.000000 0.09 
1 1 1 -23 0  26 o 4.912483 2.901319  4.387550       6.827955 5.098770      0.0    4.387550       6.827955 4.387550       6.827955 4.912483 2.901319 4.912483 2.901319 0.000000       0.000000 0.00 
1 1 1 -23 0  27 o 9.281104 5.596688  23.18400       26.43298 6.839926      180.0  23.18400       26.43298 23.18400       26.43298 9.281104 5.596688 9.281104 5.596688 0.000000       0.000000 0.01 
1 1 1 -23 0  28 o 5.911209 3.312598  7.921119       8.229285 3.024345      0.0    7.921119       8.229285 7.921119       8.229285 5.911209 3.312598 5.911209 3.312598 0.000000       0.000000 0.00 
1 1 1 -23 0  29 o 6.812731 3.641590  11.48103       9.460975 9.409688      0.0    11.48103       9.460975 11.48103       9.460975 6.812731 3.641590 6.812731 3.641590 0.000000       0.000000 0.01 
1 1 1 -23 0  30 o 5.750613 3.484046  7.413677       10.34355 0.7844965     180.0  7.413677       10.34355 7.413677       10.34355 5.750613 3.484046 5.750613 3.484046 0.000000       0.000000 0.00 
1 1 1 -23 0  31 o 15.97154 3.210465  45.14190       12.70153 0.1051213     180.0  45.14190       12.70153 45.14190       12.70153 15.97154 3.210465 15.97154 3.210465 0.000000       0.000000 0.00 
1 1 1 -23 0  32 f 5.636721 3.558426  7.379869       11.92339 2.355451      0.0    7.379869       11.92339 7.379869       11.92339 5.636721 3.558426 5.636721 3.558426 0.000000       0.000000 0.00 
1 1 1 -23 1  1  o 68.50801 1.797659  658.1238       34.37828 44.21641      164.4  660.0347       40.41740 653.1243       65.37734 68.55819 2.112598 67.90223 3.457517 0.6559601      4.051851 0.12 
1 1 1 -23 1  2  o 74.85876 1.783626  785.1312       37.30416 18.35292      -102.3 781.6669       43.94788 794.0616       70.56227 74.62029 2.110117 74.92551 3.379491 -0.3052216     3.984163 0.05 
1 1 1 -23 1  3  o 32.56601 1.709462  148.9483       15.49927 21.54308      -68.9  162.3730       22.43867 136.6984       21.43436 33.92421 2.382578 31.09755 2.487756 2.826660       3.444649 0.03 
1 1 1 -23 1  4  o 55.96319 1.769241  439.1552       27.62831 14.34301      156.0  451.6488       54.96054 434.9305       31.96002 56.44963 3.502056 55.65607 2.058889 0.7935600      4.062440 0.03 
1 1 1 -23 1  5  o 68.29384 1.735105  653.7071       33.08006 32.76623      -157.8 638.6104       62.70465 659.5290       38.93963 67.19688 3.350518 68.55495 2.035276 -1.358078      3.920244 0.09 
1 1 1 -23 1  6  o 34.23637 1.645568  164.5185       15.69426 38.19242      88.9   159.7865       22.36658 169.1081       22.02738 33.64935 2.394747 34.63635 2.289084 -0.9870033     3.312811 0.06 
1 1 1 -23 1  7  o 22.26795 2.267231  70.31145       13.90893 12.23286      39.1   56.01208       22.03480 79.78279       17.93314 19.50641 4.169580 23.65631 2.765422 -4.149900      5.003294 0.01 
1 1 1 -23 1  8  o 54.44874 1.423281  415.2506       21.63301 27.45489      113.3  402.9347       30.70217 427.3940       30.48635 53.55704 2.055648 55.17168 1.980997 -1.614635      2.854827 0.07 
1 1 1 -23 1  9  o 23.48682 2.169687  78.08493       14.07658 39.47849      -121.9 72.02374       17.92145 87.84712       22.74405 22.42198 2.930901 24.71000 3.383205 -2.288019      4.476188 0.04 
1 1 1 -23 1  10 o 47.19450 1.417666  312.1193       18.67169 20.54930      35.2   324.9143       26.80089 300.0521       26.02761 48.07979 1.999515 46.19723 2.021437 1.882561       2.843284 0.05 
1 1 1 -23 1  11 o 57.25273 1.383336  458.9594       22.12761 28.94522      144.2  458.4151       31.44607 459.4932       31.14248 57.11718 1.973521 57.18800 1.951976 -0.7082367E-01 2.775787 0.09 
1 1 1 -23 1  12 o 26.74269 1.745335  100.7314       12.96926 23.80629      -25.8  114.2711       18.78569 88.40116       17.92704 28.39515 2.390115 24.91000 2.614802 3.485151       3.542576 0.04 
1 1 1 -23 1  13 o 18.95380 2.602180  51.60852       13.41648 34.13874      -164.2 50.62383       16.01049 53.93049       24.58585 18.64596 3.187784 18.97641 4.669556 -0.3304520     5.653912 0.04 
1 1 1 -23 1  14 o 75.45535 1.384216  797.9424       29.18130 41.03752      -130.3 789.9562       41.22362 805.9636       41.31370 74.92670 1.970952 75.68684 1.955360 -0.7601395     2.776344 0.20 
1 1 1 -23 1  15 o 40.17538 1.635339  227.0236       18.31766 24.01429      96.7   232.2220       32.90021 224.6882       22.05166 40.33116 2.939951 39.90372 1.984182 0.4274406      3.546871 0.07 
1 1 1 -23 1  16 o 16.78699 2.332992  40.59153       10.64670 8.108539      -130.8 59.77539       15.61645 23.93115       14.55314 20.31573 2.827852 12.77404 3.798685 7.541692       4.735689 0.01 
1 1 1 -23 1  17 o 33.69812 1.694340  160.2589       15.90089 14.71398      28.7   156.5970       27.19392 162.1614       19.60088 32.96095 2.985324 33.81047 2.085122 -0.8495178     3.641414 0.05 
1 1 1 -23 1  18 o 30.13182 1.515523  128.0667       12.71751 16.56273      -160.2 116.6632       18.02719 139.3647       17.94366 28.57994 2.276445 31.31085 2.062676 -2.730909      3.071943 0.05 
1 1 1 -23 1  19 o 12.80716 3.106194  24.64202       10.99897 9.631837      -27.2  20.14793       13.03868 35.73086       20.48123 11.69905 3.620271 15.24731 4.499421 -3.548251      5.775045 0.01 
1 1 1 -23 1  20 o 15.49497 2.221885  34.91095       9.343978 7.669301      106.5  33.21720       13.16760 36.62898       13.26166 14.81127 3.269632 15.60457 3.150504 -0.7932978     4.540504 0.01 
1 1 1 -23 1  21 o 14.31897 2.479195  30.33192       9.559191 8.980574      163.2  28.15173       13.91092 32.28248       13.15795 13.49727 3.616197 14.52222 3.316058 -1.024943      4.906437 0.02 
1 1 1 -23 1  22 o 4.552045 1.872105  1.017576       3.828089 2.185249      -46.2  -2.157093      5.314023 4.442228       5.519280 4.538155 2.032735 6.271958 2.343126 -1.733803      3.101975 0.00 
1 1 1 -23 1  23 o 9.810755 1.841136  14.22592       4.861294 14.01171      72.3   14.71940       6.900798 13.73977       6.849306 9.835723 2.504815 9.506704 2.533153 0.3290186      3.562438 0.02 
1 1 1 -23 1  24 o 18.63766 1.341022  49.63823       6.936256 21.78354      63.1   54.73911       9.878468 44.67765       9.741660 19.38869 1.845847 17.42091 2.040075 1.967783       2.751192 0.07 
1 1 1 -23 1  25 o 20.10689 1.397073  58.12962       7.799478 27.66835      -81.2  63.42178       11.55067 53.69446       10.57416 20.69395 2.023640 19.02977 2.019650 1.664183       2.859039 0.10 
1 1 1 -23 1  26 o 13.46606 3.757940  31.90303       14.67345 4.172448      -1.3   60.90097       30.65471 23.28412       16.71244 16.52807 5.587745 11.51399 4.111727 5.014081       6.937521 0.01 
1 1 1 -23 1  27 o 18.34384 1.501493  49.26442       7.628002 9.889461      -171.6 46.01376       10.69968 52.62420       10.87777 17.22927 2.278566 18.54336 2.138760 -1.314085      3.125085 0.04 
1 1 1 -23 1  28 o 6.415270 2.649100  3.954475       7.706352 4.380357      -78.8  5.216183       8.082828 -8.651031      25.54842 6.770981 2.744573 8.233540 3.936417 -1.462559      4.798756 0.01 
1 1 1 -23 1  29 o 4.671618 2.143612  -2.714842      6.358787 7.756507      61.5   -4.103530      8.797413 -1.195633      9.201558 5.312770 2.467252 5.813034 2.632848 -0.5002637     3.608216 0.01 
1 1 1 -23 1  30 o 4.933149 2.263570  -2.291206      7.089857 6.970618      165.2  -4.548491      9.925062 0.6084678E-01  10.13126 5.483103 2.570695 6.091229 2.760368 -0.6081257     3.772016 0.01 
1 1 1 -23 1  31 o 7.852956 2.752896  11.36108       7.462975 8.870495      -93.9  12.67326       10.51594 10.02960       10.59296 8.089124 3.179289 7.577980 3.115140 0.5111442      4.451065 0.02 
1 1 1 -23 1  32 o 6.943119 2.809757  8.381630       8.455586 5.232460      151.1  1.919798       12.17256 14.40714       11.75441 6.378285 2.940939 8.129688 3.304431 -1.751403      4.423617 0.01 
1 1 1 -23 2  1  o 21.08453 2.794091  63.64344       16.05468 47.15655      -162.0 50.04264       17.48398 136.7742       40.54227 18.51992 3.507395 30.57395 4.912564 -12.05403      6.036150 0.04 
1 1 1 -23 2  2  o 93.29439 1.554504  1218.656       40.51894 18.34790      -111.5 1205.432       57.18291 1231.992       57.42273 92.67951 2.208369 93.69786 2.193529 -1.018349      3.112630 0.07 
1 1 1 -23 2  3  o 50.83194 1.487787  361.9977       21.10672 37.58075      -124.3 360.5678       29.92890 363.4125       29.77056 50.65643 2.119366 50.85894 2.099635 -0.2025146     2.983316 0.07 
1 1 1 -23 2  4  f 32.65785 1.701245  149.7806       15.46911 30.32416      131.3  135.5582       22.18472 163.2395       21.58101 30.95141 2.589146 34.02854 2.283170 -3.077129      3.452035 0.04 
1 1 1 -23 2  5  o 59.70382 1.993073  500.2939       33.19915 40.83957      -112.7 0.000000       0.000000 500.2939       33.19915 ?        ?        59.70382 1.993073 ?              ?        0.10 
1 1 1 -23 2  6  o 39.75272 1.899068  221.9911       21.03103 23.66228      -34.8  249.6004       45.41677 214.4547       23.72840 41.79576 3.935642 39.03509 2.184431 2.760670       4.501224 0.04 
1 1 1 -23 2  7  o 26.22425 1.888158  96.89001       13.74153 27.00178      18.4   101.3064       20.29551 93.15164       18.67267 26.69349 2.761161 25.60369 2.648510 1.089806       3.826045 0.03 
1 1 1 -23 2  8  o 81.48000 1.454988  929.3902       33.12236 48.32765      136.1  949.5394       47.85291 910.8578       45.89273 82.24145 2.084284 80.55608 2.040725 1.685371       2.916985 0.18 
1 1 1 -23 2  9  o 23.76269 1.975270  79.74490       12.99547 7.714486      -117.6 93.28055       18.91233 67.63682       17.88723 25.60683 2.683295 21.69543 3.033792 3.911404       4.050181 0.01 
1 1 1 -23 2  10 o 37.69702 1.522040  199.3568       15.99742 42.26722      86.4   186.1595       22.80625 212.1400       22.44559 36.33162 2.257927 38.81993 2.077062 -2.488308      3.067967 0.08 
1 1 1 -23 2  11 o 82.20613 2.049409  948.9130       47.06995 22.41191      -122.1 948.9130       47.06995 0.000000       0.000000 82.20613 2.049409 ?        ?        ?              ?        0.10 
1 1 1 -23 2  12 o 133.3515 1.755758  2494.514       65.41439 50.54415      -72.4  2528.358       93.78054 2462.445       91.28959 133.9647 2.505599 132.2222 2.471190 1.742508       3.519206 0.36 
1 1 1 -23 2  13 o 31.18417 1.600164  136.7313       13.89488 3.458718      160.5  129.8048       20.15123 143.0095       19.18502 30.25711 2.403501 31.80913 2.171764 -1.552017      3.239348 0.01 
1 1 1 -23 2  14 o 13.01094 2.912696  24.92046       10.32370 7.516070      -55.8  34.50954       15.01772 16.32887       14.21517 15.25179 3.585176 11.10939 3.804265 4.142398       5.227420 0.01 
1 1 1 -23 2  15 o 24.58185 1.815083  85.42081       12.37793 16.75810      90.7   85.17172       18.10840 85.63927       16.95822 24.37202 2.704858 24.48191 2.514997 -0.1098900     3.693436 0.03 
1 1 1 -23 2  16 o 51.54071 1.537963  373.4857       22.12184 40.65887      54.8   353.6801       38.48167 383.2615       27.03564 49.79357 2.777115 52.13486 1.859060 -2.341293      3.341926 0.17 
1 1 1 -23 2  17 o 61.23002 1.336200  526.3134       22.85845 23.17730      -91.3  510.4100       32.10809 542.6573       32.54988 60.11349 1.914193 61.99668 1.881365 -1.883186      2.683965 0.13 
1 1 1 -23 2  18 o 24.91016 1.654615  87.81963       11.45027 19.20476      46.2   91.81740       16.48250 84.09078       15.91848 25.30856 2.358151 24.20409 2.384926 1.104465       3.353916 0.05 
1 1 1 -23 2  19 o 13.23588 2.615571  25.92413       9.329223 14.45554      161.3  28.57383       13.46907 23.48069       12.93421 13.72963 3.500991 12.49378 3.542986 1.235851       4.980933 0.02 
1 1 1 -23 2  20 o 13.71949 2.520412  27.81888       9.305059 24.73898      71.0   33.64643       13.27467 22.18953       13.04696 14.90146 3.277750 12.13391 3.593853 2.767544       4.864095 0.04 
1 1 1 -23 2  21 o 11.31075 2.274460  18.97745       6.938144 10.31889      62.7   35.43589       13.46665 13.03002       8.095243 15.24004 3.261265 9.398104 2.842057 5.841933       4.325869 0.01 
1 1 1 -23 2  22 o 11.08445 2.175442  18.25693       6.496422 12.00986      123.9  54.85493       14.99957 9.806696       7.207496 19.11854 2.898914 8.286174 2.706778 10.83237       3.966150 0.02 
1 1 1 -23 2  23 o 14.90317 1.448234  31.83686       5.954202 6.486314      -176.8 35.37042       8.542993 28.49891       8.303155 15.54113 2.014890 13.85577 2.219788 1.685358       2.997873 0.01 
1 1 1 -23 2  24 o 10.11892 1.949842  15.30575       5.312551 17.28693      23.9   17.71144       7.493294 12.87447       7.533027 10.71486 2.541704 9.160234 2.735179 1.554627       3.733827 0.03 
1 1 1 -23 2  25 o 6.429211 2.501963  4.455737       6.459410 15.91031      -134.1 -29.94441      28.11865 6.372208       6.636902 8.160247 3.957893 7.001441 2.577995 1.158805       4.723450 0.02 
1 1 1 -23 2  26 o 27.86353 1.261992  111.3219       9.798839 13.01878      87.5   124.5521       14.65226 100.6173       13.17971 29.08616 1.812049 26.12908 1.816704 2.957075       2.565918 0.07 
1 1 1 -23 2  27 o 15.38062 1.631538  35.03369       6.904222 7.479966      -134.7 30.06691       9.649922 40.24257       9.882312 13.64982 2.625703 16.10318 2.258528 -2.453363      3.463419 0.02 
1 1 1 -23 2  28 o 9.251663 2.350675  13.96378       6.087387 2.289320      -172.5 14.83812       8.629178 13.09762       8.588694 9.272077 2.955947 8.782723 2.957683 0.4893532      4.181568 0.00 
1 1 1 -23 2  29 o 6.138000 2.664723  2.123414       8.480963 3.170105      74.2   2.040565       8.989666 2.793920       25.57421 6.245873 2.727041 8.583464 4.055719 -2.337590      4.887290 0.00 
1 1 1 -23 2  30 o 11.51214 2.522480  22.96006       7.888569 2.500917      -103.6 24.75416       11.23798 21.21730       11.07602 11.07067 3.348748 10.20956 3.356632 0.8611135      4.741423 0.01 
1 1 1 -23 2  31 o 13.75990 2.278774  32.06575       8.454113 6.632400      -83.9  39.31908       12.18185 25.32663       11.74211 14.16010 3.159482 10.78783 3.449115 3.372266       4.677469 0.02 
1 1 1 -23 2  32 o 10.75473 3.032453  23.75359       9.502893 3.866312      137.0  8.551726       17.68053 29.92915       11.26899 7.505235 3.489614 11.75872 3.297553 -4.253481      4.801173 0.01 
1 1 1 -23 3  1  o 66.77493 1.649233  624.6113       30.76848 48.44976      -65.7  626.9625       39.22350 620.8500       49.61021 66.80994 2.103954 66.37021 2.680907 0.4397354      3.407915 0.13 
1 1 1 -23 3  2  o 71.84489 1.483171  722.6063       29.77131 9.609693      165.9  698.9551       41.92620 746.6606       42.28203 70.54771 2.129557 72.92683 2.077306 -2.379120      2.974931 0.03 
1 1 1 -23 3  3  o 38.73532 1.612906  210.4806       17.41710 38.87201      -148.8 201.7797       24.95078 218.7500       24.32416 37.83163 2.372523 39.41826 2.217606 -1.586636      3.247560 0.06 
1 1 1 -23 3  4  o 20.73794 2.278878  61.08560       12.98644 38.05453      64.0   49.06071       20.23828 69.50250       16.93203 18.24957 4.072670 22.04977 2.812415 -3.800205      4.949376 0.03 
1 1 1 -23 3  5  o 64.28815 1.435228  578.4673       25.77880 20.70274      -141.7 564.4169       37.19215 591.4587       35.76329 63.39837 2.102633 64.92075 1.974004 -1.522385      2.884052 0.06 
1 1 1 -23 3  6  o 112.7705 1.638384  1781.070       51.62048 67.50781      -36.2  1752.157       73.24291 1809.605       72.76419 111.7017 2.346901 113.5314 2.293987 -1.829636      3.281817 0.31 
1 1 1 -23 3  7  o 50.77771 1.731081  361.6614       24.52257 69.89114      63.2   347.3781       49.26451 366.3663       28.27438 49.42936 3.591796 51.07465 1.985202 -1.645283      4.103904 0.16 
1 1 1 -23 3  8  o 72.57697 1.430882  737.3774       29.01440 81.14310      -84.1  758.3817       42.46284 718.9827       39.73770 73.49050 2.070141 71.56879 1.989252 1.921715       2.870994 0.27 
1 1 1 -23 3  9  f 54.27413 1.411073  412.6637       21.37886 27.31475      113.0  409.6244       30.83124 415.4786       29.67069 53.98938 2.047669 54.38846 1.955770 -0.3990860     2.831604 0.07 
1 1 1 -23 3  10 o 92.91666 1.743522  1210.334       45.26180 36.21004      -131.6 1201.036       55.35176 1229.096       78.63037 92.47585 2.142359 93.25722 3.021835 -0.7813644     3.704213 0.17 
1 1 1 -23 3  11 o 69.48495 1.389302  676.1199       26.97107 20.64191      -35.6  688.4497       39.16068 664.9935       37.20048 69.99506 2.004562 68.80476 1.937099 1.190300       2.787583 0.08 
1 1 1 -23 3  12 o 56.01737 1.591926  440.2670       24.88948 21.30108      56.6   440.6300       31.07763 439.6176       41.56396 55.97218 1.990475 55.75596 2.675990 0.2162170      3.335104 0.07 
1 1 1 -23 3  13 o 46.78663 1.396191  306.9998       18.23020 27.77215      156.4  297.4744       26.52306 315.5296       25.09866 45.94532 2.071524 47.35378 1.900940 -1.408459      2.811545 0.08 
1 1 1 -23 3  14 o 11.15249 3.124486  18.17948       10.12241 28.71723      72.4   30.95402       15.55743 8.801301       13.32983 14.44015 3.803898 9.427151 3.613920 5.012997       5.246909 0.02 
1 1 1 -23 3  15 o 21.53971 1.960957  65.85474       11.67175 44.80413      -30.9  62.68348       17.34628 68.47841       15.77770 20.76830 3.082890 21.83186 2.640247 -1.063562      4.058955 0.07 
1 1 1 -23 3  16 o 24.67635 1.713462  86.07236       11.73979 26.21218      158.2  109.5088       17.39240 66.45727       15.91142 27.73769 2.263962 21.45922 2.714534 6.278475       3.534716 0.05 
1 1 1 -23 3  17 o 23.35656 1.781275  77.32601       11.53619 22.34532      -22.8  77.54810       16.79022 77.12742       15.87730 23.19333 2.637908 23.16785 2.492040 0.2548027E-01  3.628887 0.05 
1 1 1 -23 3  18 o 61.77137 1.539681  537.2184       26.57227 26.56490      176.0  491.7529       45.66823 560.4894       32.67245 58.51389 2.801611 62.95633 1.859550 -4.442432      3.362581 0.16 
1 1 1 -23 3  19 o 28.86477 1.502232  117.7174       12.07310 10.26289      -32.9  129.2047       17.31353 106.8447       16.84403 30.09515 2.071744 27.30906 2.226958 2.786083       3.041622 0.03 
1 1 1 -23 3  20 o 11.81505 3.197968  21.10225       10.81220 32.99666      59.3   17.95987       13.71666 26.25865       17.57080 11.18936 3.737407 13.19768 4.219160 -2.008325      5.636446 0.04 
1 1 1 -23 3  21 o 9.081336 2.382594  12.30917       6.119533 17.24275      -38.2  -10.70180      14.40147 17.37955       6.760205 6.823880 3.164788 10.80270 2.309807 -3.978815      3.918046 0.02 
1 1 1 -23 3  22 f 26.45033 1.990306  100.8566       14.60038 20.65050      -156.7 81.83453       17.83217 139.5432       25.43060 23.46658 2.773370 30.56141 3.017667 -7.094830      4.098523 0.08 
1 1 1 -23 3  23 o 22.52448 1.216953  71.95125       7.629986 12.38392      -7.2   73.75842       11.05118 70.30511       10.54731 22.62363 1.762271 22.10008 1.721770 0.5235519      2.463755 0.04 
1 1 1 -23 3  24 o 13.36580 1.696795  26.07641       6.193686 22.82599      -76.7  25.46893       9.394908 26.54341       8.237216 12.81497 2.708874 13.25876 2.307417 -0.4437828     3.558395 0.05 
1 1 1 -23 3  25 o 27.45786 1.430011  108.4143       10.93246 29.50596      -175.1 82.68333       19.39152 120.4033       13.23657 22.77920 3.129565 28.80467 1.651681 -6.025467      3.538676 0.14 
1 1 1 -23 3  26 o 23.45654 1.298514  79.12305       8.476632 5.461606      78.2   76.03051       11.66119 82.58803       12.34342 22.65742 1.858454 23.59841 1.887889 -0.9409809     2.649146 0.03 
1 1 1 -23 3  27 o 5.187373 2.153571  1.736377       5.130750 1.284474      104.0  -5.019068      6.948396 9.836096       7.608387 4.663851 2.174901 7.960855 2.780380 -3.297005      3.529972 0.00 
1 1 1 -23 3  28 o 14.29088 1.779795  31.02906       6.952666 5.305295      -71.7  38.21461       9.640974 23.24256       10.03603 15.49244 2.296814 11.45497 3.072645 4.037470       3.836210 0.02 
1 1 1 -23 3  29 o 13.81506 2.110051  30.43734       7.886444 2.117869      178.9  46.22871       11.28136 15.34415       11.02915 16.68670 2.496398 9.083046 3.326829 7.603649       4.159302 0.01 
1 1 1 -23 3  30 o 9.811479 3.245104  19.25696       10.34688 0.6991002     -45.2  19.15312       11.20089 19.86109       27.01662 9.661725 3.373587 9.304595 4.321947 0.3571301      5.482728 0.00 
1 1 1 -23 3  31 o 5.650614 2.484287  1.827996       7.576456 6.765018      127.0  8.103227       11.11233 -3.623104      10.35696 7.254072 3.098370 5.573825 2.617292 1.680246       4.055874 0.01 
1 1 1 -23 3  32 o 8.910813 3.175894  17.37273       9.965841 5.210089      44.3   14.88721       12.98720 20.93234       15.54205 8.145111 3.407348 8.901998 3.725961 -0.7568865     5.049040 0.01 
1 1 1 -23 4  1  o 13.81196 3.066998  27.96043       11.52701 33.82009      50.4   5.115485       15.54411 55.87332       17.18198 9.358211 3.801374 19.63828 3.244766 -10.28007      4.997894 0.02 
1 1 1 -23 4  2  o 48.22022 1.525098  325.9107       20.52066 24.44377      61.1   338.3711       30.04762 315.0193       28.09216 49.04678 2.198335 47.33081 2.129827 1.715965       3.060856 0.05 
1 1 1 -23 4  3  o 148.7800 2.622513  3113.376       109.0117 20.92970      143.4  3019.267       150.2837 3217.878       158.3651 145.9856 3.687558 150.7161 3.760876 -4.730515      5.267093 0.13 
1 1 1 -23 4  4  o 41.09097 1.552204  236.7633       17.78789 35.80851      -2.7   206.8305       25.14967 266.7256       25.16208 38.30208 2.361654 43.55542 2.073684 -5.253342      3.142860 0.06 
1 1 1 -23 4  5  o 49.60472 1.464221  344.7588       20.27052 34.56212      -175.2 329.6792       29.63071 358.0243       27.79131 48.41619 2.196205 50.49050 1.973904 -2.074306      2.952899 0.07 
1 1 1 -23 4  6  o 17.01912 2.563520  41.61895       11.81147 44.34743      155.5  52.98648       17.66187 32.42168       15.88669 19.08171 3.439400 14.84834 3.810706 4.233364       5.133318 0.03 
1 1 1 -23 4  7  o 56.15555 1.430007  441.7299       22.41755 46.81277      -50.0  409.1183       32.26434 472.1675       31.17035 53.94773 2.144892 57.99565 1.926365 -4.047916      2.882957 0.12 
1 1 1 -23 4  8  o 23.17339 2.428059  76.30147       15.48713 32.18698      31.7   16.33574       35.40586 90.48961       17.22211 14.47505 5.787109 25.25016 2.472919 -10.77511      6.293327 0.04 
1 1 1 -23 4  9  o 23.97447 3.301612  82.75243       21.52835 30.03249      94.9   64.03291       34.60732 94.56934       27.49619 20.70576 5.768606 25.50096 3.989972 -4.795200      7.014035 0.04 
1 1 1 -23 4  10 o 41.45300 1.473270  240.9811       17.03562 37.29668      -16.7  217.8456       24.82362 261.5769       23.42149 39.30219 2.270334 43.12915 1.948750 -3.826962      2.991997 0.08 
1 1 1 -23 4  11 o 25.87271 1.812431  94.37374       13.01843 28.21989      163.1  107.5103       19.85279 84.46347       17.24341 27.49636 2.615727 24.35033 2.573478 3.146023       3.669443 0.04 
1 1 1 -23 4  12 o 11.72893 3.164119  20.15674       10.60566 23.07774      176.3  26.50852       16.49947 15.68451       13.84471 13.52693 4.050065 10.93928 3.754107 2.587651       5.522349 0.02 
1 1 1 -23 4  13 o 16.62934 3.238322  40.58687       14.50419 22.00793      -78.4  44.68745       19.97880 36.01732       21.09036 17.30268 4.180028 15.62224 4.553843 1.680441       6.181434 0.02 
1 1 1 -23 4  14 o 36.63404 1.466650  188.5304       14.98109 7.686887      17.2   189.6273       22.10914 187.5993       20.37042 36.61973 2.170695 36.45461 2.007785 0.1651192      2.956876 0.02 
1 1 1 -23 4  15 o 35.48001 1.483577  176.9986       14.67389 14.80887      179.6  161.8158       21.19721 190.9697       20.33373 33.77449 2.259353 36.76370 1.987028 -2.989212      3.008813 0.04 
1 1 1 -23 4  16 o 29.17762 1.562755  119.9997       12.69300 23.66632      -61.6  129.5551       18.48309 111.4712       17.46165 30.19009 2.206525 27.98173 2.252591 2.208361       3.153239 0.06 
1 1 1 -23 4  17 o 11.32148 2.999336  19.02968       9.637273 25.95400      49.3   22.38016       14.64319 16.46947       12.80028 12.37531 3.837737 10.87461 3.609840 1.500702       5.268697 0.03 
1 1 1 -23 4  18 o 51.78976 1.334215  377.2247       19.28940 43.52187      -124.5 383.7415       27.52459 370.9351       27.04051 52.05803 1.895606 51.18137 1.894271 0.8766556      2.679847 0.23 
1 1 1 -23 4  19 o 5.727372 2.714856  -13.32679      11.63384 26.09994      30.2   -7.667526      17.96920 -17.41092      15.26505 8.179492 3.694403 6.534116 3.100918 1.645376       4.823308 0.01 
1 1 1 -23 4  20 o 23.09729 1.759542  76.04036       11.26914 11.79151      72.5   76.34864       16.61429 75.77769       15.33626 22.86199 2.650134 22.85046 2.439935 0.1152802E-01  3.602290 0.03 
1 1 1 -23 4  21 o 23.56320 1.402541  78.69846       9.191603 27.64381      -146.5 57.39724       17.16766 87.25829       10.88282 19.46729 3.272396 24.76871 1.580885 -5.301422      3.634250 0.08 
1 1 1 -23 4  22 o 26.96538 1.341894  103.1042       10.07787 15.45926      8.6    102.1739       19.04565 103.4660       11.87683 26.30369 2.626690 26.93431 1.585289 -0.6306229     3.068003 0.06 
1 1 1 -23 4  23 o 12.51009 2.393170  23.60537       8.059921 5.770274      93.9   20.55880       8.745174 40.79162       20.77080 11.54564 2.750459 15.49076 4.520261 -3.945118      5.291293 0.01 
1 1 1 -23 4  24 o 18.50215 1.358523  49.02488       6.973670 16.34192      -134.6 46.39560       9.961359 51.55207       9.766060 17.72326 2.049420 18.76689 1.888224 -1.043621      2.786667 0.05 
1 1 1 -23 4  25 o 22.09632 1.313651  70.02645       8.073210 7.319630      -40.5  70.21378       11.23388 69.82636       11.60989 21.84660 1.858111 21.74243 1.931286 0.1041756      2.680008 0.03 
1 1 1 -23 4  26 o 32.54985 1.177913  151.5281       10.69439 10.27603      -28.9  153.6507       15.01965 149.3454       15.23087 32.40575 1.664503 31.90316 1.715061 0.5025940      2.389980 0.07 
1 1 1 -23 4  27 o 11.92183 1.911148  21.71181       6.150734 12.23660      116.3  20.36366       8.531152 23.17115       8.875997 11.05760 2.768095 11.83173 2.739194 -0.7741375     3.894295 0.03 
1 1 1 -23 4  28 o 4.703325 2.108006  -1.272230      5.724351 0.7304786     -77.3  -1.253021      7.935445 -1.293069      8.265552 5.497011 2.471369 5.593797 2.517938 -0.9678650E-01 3.528127 0.00 
1 1 1 -23 4  29 o 14.08178 2.078399  31.56046       7.931581 7.101353      -23.5  23.96255       11.23971 39.09715       11.19433 11.12431 3.345519 15.03927 2.766058 -3.914964      4.340919 0.02 
1 1 1 -23 4  30 o 12.56817 2.471728  27.17937       8.369855 0.4123998     113.8  26.55277       12.15628 27.74415       11.54118 11.21515 3.499682 11.68536 3.357559 -0.4702148     4.849844 0.00 
1 1 1 -23 4  31 o 5.813032 2.675725  -0.7258288     10.01525 7.679808      129.6  3.502079       10.79418 -26.88886      26.85166 6.505483 2.906733 6.672119 3.345034 -0.1666355     4.431517 0.01 
1 1 1 -23 4  32 o 6.487353 2.832947  5.434749       9.704977 0.7937941     -8.4   17.47457       12.50568 -12.79502      15.38820 8.584625 3.436913 5.688088 2.794696 2.896537       4.429751 0.00 
1 1 1 -23 5  1  o 9.512751 3.423010  10.79864       11.60651 42.87459      91.6   -4.755203      17.00229 24.37197       15.88298 8.408276 3.708154 13.06206 3.987274 -4.653782      5.445068 0.02 
1 1 1 -23 5  2  o 29.55656 1.794223  122.9093       14.74655 24.22228      -52.1  113.1119       21.30987 131.9123       20.42764 28.21134 2.738015 30.53924 2.413752 -2.327902      3.650058 0.03 
1 1 1 -23 5  3  o 62.09205 1.471191  539.8110       25.52207 45.54713      116.7  511.6309       36.39434 567.0788       35.80031 60.33188 2.162615 63.54554 2.019028 -3.213665      2.958611 0.12 
1 1 1 -23 5  4  o 15.46197 3.014793  34.84711       12.55563 36.22837      -84.9  34.86022       17.53000 34.83329       17.99167 15.38773 4.030355 15.38873 4.107884 -0.1002312E-02 5.754865 0.02 
1 1 1 -23 5  5  o 18.89428 2.311453  50.88274       11.94807 20.54684      161.2  76.15369       17.99105 30.94267       15.98119 23.08019 2.850527 14.51694 3.869942 8.563249       4.806449 0.02 
1 1 1 -23 5  6  o 34.02530 1.623887  162.5451       15.39265 24.97543      -131.2 164.5936       22.86686 160.8478       20.81457 34.13678 2.413132 33.77314 2.218175 0.3636398      3.277729 0.04 
1 1 1 -23 5  7  o 56.84684 1.434303  452.7305       22.76203 44.26233      -14.5  463.8145       33.42310 443.1433       31.08470 57.44784 2.085853 56.16761 1.983958 1.280228       2.878693 0.12 
1 1 1 -23 5  8  o 40.96440 1.517034  235.3522       17.33253 30.41942      155.8  256.2731       26.11370 218.8782       23.17279 42.65860 2.198459 39.42781 2.111307 3.230789       3.048088 0.06 
1 1 1 -23 5  9  o 41.81548 1.748888  245.5854       20.38685 17.57236      34.5   241.5796       43.89692 246.6870       23.02006 41.04356 3.873883 41.87865 1.972994 -0.8350906     4.347376 0.04 
1 1 1 -23 5  10 o 39.13515 1.799100  215.2964       19.61867 29.84682      136.7  211.5970       43.25302 216.2546       22.01338 38.29854 4.106290 39.19096 2.017222 -0.8924255     4.575019 0.06 
1 1 1 -23 5  11 o 62.05872 1.390739  539.4777       24.11345 9.728697      164.9  567.4255       36.02498 516.7922       32.45662 63.51559 2.032695 60.63544 1.918283 2.880154       2.794934 0.03 
1 1 1 -23 5  12 o 45.67915 1.554790  292.9210       19.81376 41.97066      -79.4  309.5656       34.71456 284.8788       24.13030 46.74140 2.669369 44.98812 1.924236 1.753277       3.290626 0.12 
1 1 1 -23 5  13 o 30.83627 1.594469  133.7738       13.69024 23.37985      -23.2  135.9475       20.89063 132.1377       18.12453 30.94300 2.436087 30.56115 2.136138 0.3818474      3.240001 0.05 
1 1 1 -23 5  14 o 49.04029 1.596677  338.0220       21.84749 27.36667      150.6  333.4474       27.49978 345.8503       35.97387 48.61582 2.029068 49.35363 2.618267 -0.7378120     3.312467 0.10 
1 1 1 -23 5  15 f 20.10114 2.034721  57.54842       11.26991 17.02534      -156.6 59.43229       16.75217 55.99090       15.23216 20.19527 3.065160 19.64239 2.859483 0.5528870      4.191879 0.03 
1 1 1 -23 5  16 o 27.22417 1.650128  104.6630       12.49220 32.19117      37.7   139.9118       18.69113 76.20638       16.79404 31.38444 2.144508 22.99491 2.663224 8.389532       3.419310 0.08 
1 1 1 -23 5  17 f 12.12685 2.860754  21.87503       9.534637 15.32321      -178.7 16.41530       14.17191 26.38993       12.88745 11.01956 3.797589 13.26007 3.447168 -2.240514      5.128806 0.02 
1 1 1 -23 5  18 o 23.71175 2.000464  80.20978       13.12922 8.832278      -35.2  71.48692       16.46365 95.44780       21.76010 22.17909 2.713315 25.53003 3.115128 -3.350937      4.131114 0.02 
1 1 1 -23 5  19 o 21.19084 1.826953  64.05717       10.71098 5.226701      -40.2  59.19450       15.80997 68.18253       14.56209 20.04817 2.907302 21.69604 2.444847 -1.647863      3.798642 0.01 
1 1 1 -23 5  20 o 24.11921 1.463666  82.42534       9.816728 13.77500      -9.3   102.0745       23.97875 78.46899       10.75973 26.12773 3.362724 23.48603 1.650266 2.641691       3.745837 0.04 
1 1 1 -23 5  21 o 37.24610 1.198399  195.6529       12.45453 13.83067      -154.9 204.0941       22.53102 191.9387       14.94546 37.65030 2.150861 36.80733 1.456204 0.8429642      2.597447 0.07 
1 1 1 -23 5  22 o 12.59167 2.021245  23.33419       6.870176 9.410856      84.7   24.92284       16.01983 22.97616       7.605022 12.57697 4.029469 12.41378 2.276604 0.1631899      4.628125 0.02 
1 1 1 -23 5  23 f 4.755338 2.080625  -0.8254116     5.257050 12.71688      59.1   6.233163       16.25702 -1.649715      5.555536 9.138760 3.816842 4.725629 2.100025 4.413131       4.356419 0.01 
1 1 1 -23 5  24 o 9.695784 2.475727  14.56129       6.729027 13.56834      -108.1 13.69143       7.094255 22.36282       21.24572 9.386986 2.610535 11.90539 4.562860 -2.518406      5.256861 0.02 
1 1 1 -23 5  25 o 21.62113 1.311286  67.10306       7.883879 15.06164      113.3  71.29672       11.26899 63.08268       11.03371 22.00333 1.850222 20.63890 1.936086 1.364437       2.678013 0.06 
1 1 1 -23 5  26 o 15.34691 1.635532  34.71953       6.904868 5.000051      -178.2 32.65615       9.648355 36.88576       9.885894 14.40959 2.486391 15.40473 2.373029 -0.9951420     3.437064 0.02 
1 1 1 -23 5  27 o 16.09708 1.606630  38.44668       7.129182 10.84116      27.5   41.58232       9.876574 35.03562       10.30120 16.33385 2.221791 14.70041 2.603386 1.633446       3.422568 0.04 
1 1 1 -23 5  28 o 22.39874 1.650272  75.24824       10.25486 8.626419      -152.8 47.40624       17.37751 90.12472       12.70245 15.25377 4.021220 24.27061 1.888094 -9.016846      4.442422 0.04 
1 1 1 -23 5  29 o 13.59507 2.724265  32.05395       9.986833 5.927220      41.6   41.44093       19.69240 28.80377       11.58750 12.90503 4.475151 12.24895 3.308602 0.6560822      5.565413 0.02 
1 1 1 -23 5  30 o 9.020925 2.791517  15.10589       7.752329 8.287376      65.4   18.48062       11.05543 11.84118       10.87372 9.451641 3.347399 8.038625 3.209360 1.413016       4.637356 0.02 
1 1 1 -23 5  31 o 7.321739 2.973163  9.451083       9.505064 8.659612      -120.6 6.203277       12.51146 13.88416       14.61724 7.044228 3.139632 8.174155 3.523411 -1.129928      4.719292 0.02 
1 1 1 -23 5  32 o 7.580226 3.205565  11.58976       11.69235 7.955717      5.3    13.59573       12.78035 1.290207       28.95937 7.892016 3.345036 7.503839 3.714257 0.3881769      4.998497 0.02 
1 1 1 -23 6  1  o 40.47058 2.027295  230.5118       22.84978 34.34089      -55.4  250.9372       54.38330 226.1330       25.18023 41.56350 4.769515 40.04726 2.259652 1.516243       5.277718 0.06 
1 1 1 -23 6  2  o 64.37366 1.478508  580.3804       26.59150 36.69972      142.1  562.1926       37.96436 597.8975       37.25772 63.23034 2.152153 65.22967 2.046907 -1.999332      2.970117 0.11 
1 1 1 -23 6  3  o 12.16026 3.237575  21.63478       11.19399 42.69463      -68.0  21.87432       16.97343 21.45040       14.89150 12.64062 4.155211 12.34430 3.876598 0.2963266      5.682763 0.02 
1 1 1 -23 6  4  o 49.40401 1.480408  342.1016       20.41100 28.98873      -152.8 369.6592       30.83036 320.5982       27.23403 51.26315 2.157419 47.75113 2.046093 3.512020       2.973374 0.07 
1 1 1 -23 6  5  f 49.94547 1.649596  349.9185       22.98732 44.14118      108.2  352.5003       29.97532 346.2322       35.81714 50.05807 2.148280 49.53059 2.597329 0.5274849      3.370641 0.10 
1 1 1 -23 6  6  o 32.53936 2.049797  149.1992       18.54037 68.19166      2.1    158.2381       22.65201 130.8540       32.27076 33.45575 2.440180 30.10103 3.931059 3.354713       4.626846 0.10 
1 1 1 -23 6  7  o 56.10243 1.417493  441.0046       22.20063 8.963144      -109.3 434.3866       32.47552 446.8107       30.41823 55.58121 2.095055 56.39865 1.933290 -0.8174400     2.850766 0.02 
1 1 1 -23 6  8  o 46.76818 1.453850  306.6355       18.97374 34.25589      -86.0  319.4490       28.22586 296.0724       25.62775 47.64153 2.125915 45.88113 2.004077 1.760395       2.921616 0.08 
1 1 1 -23 6  9  o 78.46058 1.435055  862.2737       31.45797 25.82896      -164.4 885.1070       46.59106 843.1429       42.64673 79.34364 2.103599 77.46880 1.971974 1.874840       2.883368 0.11 
1 1 1 -23 6  10 f 70.77563 1.668977  702.4818       33.00235 19.25394      -90.3  690.1728       64.77540 706.7972       38.35355 69.67305 3.337329 70.91891 1.937491 -1.245865      3.858969 0.08 
1 1 1 -23 6  11 o 36.12835 2.012442  184.0191       20.23311 16.45160      -32.7  0.000000       0.000000 184.0191       20.23311 ?        ?        36.12835 2.012442 ?              ?        0.04 
1 1 1 -23 6  12 o 60.46914 1.373772  512.4141       23.20915 16.04596      97.9   519.5571       34.37114 506.4275       31.46628 60.74311 2.028129 60.00357 1.879287 0.7395325      2.764964 0.06 
1 1 1 -23 6  13 o 24.85835 1.838017  87.33728       12.67505 10.53005      104.7  92.50301       19.56566 83.60161       16.63846 25.39808 2.803910 24.19775 2.496903 1.200335       3.754522 0.02 
1 1 1 -23 6  14 o 17.00024 2.380512  41.62825       10.99723 24.35693      -158.4 52.14564       16.94094 33.96842       14.45749 18.83315 3.342001 15.10522 3.495120 3.727931       4.835787 0.03 
1 1 1 -23 6  15 o 15.42464 2.512732  34.58157       10.45619 19.29619      24.1   11.69582       15.68780 52.87539       14.02593 10.38928 3.935417 19.10520 2.703068 -8.715917      4.774316 0.03 
1 1 1 -23 6  16 o 10.44722 3.783525  13.51925       14.20809 22.40804      -108.1 13.51925       14.20809 0.000000       0.000000 10.44722 3.783525 ?        ?        ?              ?        0.02 
1 1 1 -23 6  17 o 26.33851 1.645876  98.13853       12.05100 23.39967      -140.3 116.0015       18.01661 83.67592       16.21134 28.48789 2.282700 24.12500 2.438588 4.362892       3.340274 0.06 
1 1 1 -23 6  18 o 47.40983 1.351817  316.4207       17.88766 17.38924      93.0   295.1313       25.33837 337.5716       25.25578 45.57934 1.994585 48.80597 1.855533 -3.226624      2.724220 0.09 
1 1 1 -23 6  19 o 28.48623 1.576577  114.9437       12.49867 17.49537      -41.2  112.4123       18.35876 117.1306       17.06378 27.92709 2.375440 28.58869 2.152141 -0.6615982     3.205375 0.06 
1 1 1 -23 6  20 o 28.90417 1.386507  118.1529       11.16413 4.452249      14.4   112.1006       27.81960 119.3147       12.18866 27.12986 3.772114 29.01375 1.508815 -1.883892      4.062680 0.02 
1 1 1 -23 6  21 o 25.92635 1.424492  95.38599       10.27875 18.50198      77.7   61.28291       24.09247 102.9747       11.36498 19.39520 4.528655 26.91299 1.517606 -7.517788      4.776175 0.06 
1 1 1 -23 6  22 o 15.26601 1.770099  33.76472       7.410002 11.96020      -139.3 49.28853       17.00380 30.12550       8.232870 17.67664 3.566137 14.29555 2.125899 3.381097       4.151721 0.03 
1 1 1 -23 6  23 o 10.35034 2.499076  16.45130       7.144243 10.52737      -4.6   -0.2509483     18.02160 19.56555       7.781837 8.633859 3.812235 11.29091 2.529713 -2.657051      4.575214 0.02 
1 1 1 -23 6  24 o 23.12102 1.235592  76.26109       7.952668 15.63171      130.0  78.73842       11.51580 74.00246       10.99576 23.23563 1.787631 22.53672 1.760273 0.6989040      2.508822 0.06 
1 1 1 -23 6  25 o 15.09640 2.352291  35.00117       9.598254 7.799325      -158.7 35.00117       9.598254 0.000000       0.000000 15.09640 2.352291 ?        ?        ?              ?        0.02 
1 1 1 -23 6  26 o 15.13069 1.644802  33.83715       6.841418 9.550708      -3.0   38.56755       9.805225 29.34955       9.550265 15.78444 2.290204 13.53533 2.620139 2.249114       3.479966 0.03 
1 1 1 -23 6  27 o 7.964419 2.390209  10.21385       5.741635 9.518937      90.8   7.388550       7.909989 13.36030       8.347456 7.279803 2.785611 8.917206 2.912984 -1.637403      4.030522 0.02 
1 1 1 -23 6  28 o 5.610508 2.472231  0.3726477      7.542492 10.98938      -123.0 -17.89711      14.70200 6.898800       8.786957 5.708921 2.789574 7.167985 2.877107 -1.459064      4.007427 0.01 
1 1 1 -23 6  29 o 6.758194 2.662517  6.543167       7.390574 5.148532      -103.6 5.989733       10.64663 7.057876       10.26739 7.128237 3.038332 7.260110 3.032830 -0.1318727     4.292962 0.01 
1 1 1 -23 6  30 o 5.064792 2.390978  -5.163470      8.851336 5.762627      48.1   -9.473572      11.43998 1.265234       13.97150 5.334582 2.572003 6.817633 3.146112 -1.483050      4.063647 0.01 
1 1 1 -23 6  31 o 6.008049 2.688715  2.218782       9.274686 3.448642      -21.9  -3.529042      12.04674 10.58411       14.53314 5.863039 2.774267 7.684578 3.406767 -1.821539      4.393475 0.00 
1 1 1 -23 6  32 o 8.976648 3.235116  18.30063       10.37202 3.496582      81.2   24.75657       13.31931 8.354057       16.53250 9.763155 3.641432 7.330699 3.396727 2.432456       4.979736 0.01 
1 1 1 -23 7  1  f 67.18958 1.492768  632.4843       28.02238 23.64524      -111.8 612.7760       39.93238 651.6060       39.33366 65.99306 2.168734 68.07539 2.070468 -2.082329      2.998374 0.08 
1 1 1 -23 7  2  o 72.33336 1.801745  733.9274       36.41185 43.72813      -120.7 834.9296       78.05971 705.8391       41.16466 76.57562 3.659182 70.85680 2.081628 5.718819       4.209845 0.15 
1 1 1 -23 7  3  o 24.99123 1.973999  88.21008       13.67120 19.62304      21.5   82.38428       20.24312 93.09540       18.53730 23.95020 3.097710 25.57334 2.632006 -1.623148      4.064881 0.02 
1 1 1 -23 7  4  o 53.46675 1.467086  400.6977       21.89472 36.12448      114.0  391.6848       31.96994 408.6590       30.04706 52.75488 2.173700 53.91840 1.998049 -1.163513      2.952486 0.10 
1 1 1 -23 7  5  o 53.60751 1.773092  403.4275       26.51977 45.63383      -4.0   396.5002       32.48318 417.2738       45.92448 53.07535 2.195297 54.26577 3.041225 -1.190414      3.750784 0.12 
1 1 1 -23 7  6  o 45.05320 1.506732  284.6646       18.93918 58.54079      -156.4 291.1259       28.86676 279.7812       25.09554 45.44859 2.280640 44.59507 2.019423 0.8535233      3.046209 0.13 
1 1 1 -23 7  7  o 55.43034 1.645165  431.0765       25.44995 36.57151      126.8  431.2429       33.01795 430.8328       39.94735 55.35880 2.138801 55.23779 2.595716 0.1210060      3.363363 0.10 
1 1 1 -23 7  8  f 39.96290 1.500519  224.0814       16.72389 31.99497      66.3   220.3466       25.66540 226.8373       22.04711 39.50445 2.335791 40.14462 1.971715 -0.6401711     3.056727 0.07 
1 1 1 -23 7  9  o 19.29292 2.350121  53.15760       12.40667 34.55851      -125.6 43.14058       21.40209 58.22749       15.22601 17.02541 4.450354 20.12227 2.782711 -3.096857      5.248726 0.04 
1 1 1 -23 7  10 o 53.53861 1.394324  401.8710       20.83875 19.21466      21.0   382.8622       30.99978 417.5424       28.14721 52.12923 2.132970 54.49879 1.851265 -2.369556      2.824312 0.06 
1 1 1 -23 7  11 o 23.38723 1.876782  77.33804       12.16032 4.414337      47.5   72.88216       19.03775 80.40898       15.80462 22.45793 3.118138 23.75873 2.414449 -1.300800      3.943646 0.01 
1 1 1 -23 7  12 o 22.93789 2.296953  74.93098       14.52247 14.16111      162.9  61.89403       33.32515 77.98714       16.13513 20.15472 5.677286 23.36300 2.511294 -3.208282      6.207912 0.02 
1 1 1 -23 7  13 o 13.94829 3.358207  28.89463       12.92919 20.70417      81.9   10.52638       33.21093 32.17579       14.03655 13.31188 5.498412 14.70874 3.471836 -1.396865      6.502782 0.02 
1 1 1 -23 7  14 o 17.05199 2.311589  41.84595       10.72944 19.62975      -78.8  54.05193       17.23998 34.12936       13.70766 19.16490 3.341135 15.15382 3.328841 4.011078       4.716393 0.03 
1 1 1 -23 7  15 f 31.99053 1.809667  144.6570       16.10854 17.54720      177.0  135.7583       20.49417 159.0415       26.05638 30.85043 2.396491 33.27651 2.829433 -2.426085      3.707945 0.05 
1 1 1 -23 7  16 o 14.57611 2.593272  31.13779       10.17379 17.95433      -63.9  39.45247       15.52684 24.88223       13.46770 16.21016 3.528704 12.89881 3.600450 3.311349       5.041328 0.02 
1 1 1 -23 7  17 o 30.61615 1.780676  132.8245       15.16590 12.64788      54.3   132.7637       18.86684 132.9356       25.49543 30.48721 2.230418 30.21809 3.062067 0.2691154      3.788274 0.04 
1 1 1 -23 7  18 f 25.35603 1.711449  91.27439       12.05325 11.46483      -123.7 103.4107       18.21830 81.82673       16.07409 26.77688 2.462781 23.79816 2.452616 2.978714       3.475718 0.03 
1 1 1 -23 7  19 o 12.13911 2.168113  21.63689       7.083409 12.09667      9.2    6.380374       21.10908 23.57279       7.519398 10.42222 4.350818 12.67428 2.203428 -2.252069      4.876957 0.02 
1 1 1 -23 7  20 o 5.947060 2.317033  3.275850       5.544939 16.39345      174.7  10.39968       15.66188 2.254953       5.928957 9.918504 3.885435 5.811643 2.352467 4.106861       4.542104 0.01 
1 1 1 -23 7  21 o 28.82335 1.300669  117.6339       10.44724 4.259841      88.1   129.6886       20.48434 113.3960       12.14558 29.75364 2.486898 28.22011 1.546364 1.533539       2.928465 0.02 
1 1 1 -23 7  22 o 29.08286 1.325613  120.1281       10.74290 18.85022      -45.3  112.8375       21.72614 122.4875       12.35959 27.36537 2.885014 29.29443 1.515258 -1.929062      3.258728 0.08 
1 1 1 -23 7  23 o 20.01937 1.651265  57.92624       9.153821 7.358156      140.9  90.04330       23.73199 52.31280       9.921580 23.57788 3.726292 18.91414 1.903368 4.663734       4.184264 0.03 
1 1 1 -23 7  24 o 5.912555 2.156616  4.421526       4.627568 9.627772      170.9  1.493688       6.039204 8.585398       7.202027 5.554045 2.323486 7.740268 2.704991 -2.186223      3.565889 0.01 
1 1 1 -23 7  25 o 37.74026 1.340195  204.6843       14.10892 10.78356      72.0   196.6422       26.01010 208.0372       16.79445 35.60670 2.633198 37.83236 1.592442 -2.225658      3.077272 0.08 
1 1 1 -23 7  26 o 18.84233 1.936006  53.49592       10.04699 5.935363      -21.4  54.87649       10.91254 45.81418       25.74107 18.97205 2.093507 14.21351 5.099741 4.758536       5.512724 0.02 
1 1 1 -23 7  27 o 7.428837 2.724816  8.340748       7.402800 11.14295      -117.1 16.09769       17.10423 6.552794       8.211761 9.673398 3.965471 7.099484 2.803578 2.573914       4.856440 0.02 
1 1 1 -23 7  28 o 22.47269 1.703162  76.46931       10.61393 6.582756      83.6   57.10662       18.36750 86.17657       13.00515 16.71164 3.989304 23.52935 1.997163 -6.817711      4.461301 0.03 
1 1 1 -23 7  29 o 16.60382 2.150306  44.65388       9.741104 12.77996      -33.8  42.69462       12.38664 47.82971       15.77017 15.29108 3.006586 15.16846 3.744168 0.1226177      4.801911 0.06 
1 1 1 -23 7  30 o 8.966749 3.017904  15.79327       8.942052 1.820128      -45.2  28.43033       11.34878 -4.898304      14.52188 11.76105 3.313111 6.305849 3.001690 5.455203       4.470665 0.00 
1 1 1 -23 7  31 o 9.414456 3.200350  19.23594       10.05688 7.891281      128.6  26.82323       13.45239 9.622686       15.14227 10.36205 3.690201 7.536276 3.398775 2.825777       5.016897 0.02 
1 1 1 -23 8  1  o 39.10566 1.635509  214.8065       17.82968 14.47559      132.2  214.5480       25.77852 215.0435       24.68683 38.96333 2.379397 39.02788 2.273865 -0.6455612E-01 3.291199 0.03 
1 1 1 -23 8  2  o 38.02456 1.645496  203.1148       17.43984 20.22326      -16.7  213.5007       25.81481 194.3950       23.65395 38.86860 2.388702 37.09920 2.293277 1.769405       3.311347 0.04 
1 1 1 -23 8  3  o 85.37423 1.817830  1022.813       43.36016 27.63369      162.4  1035.006       53.84187 1000.311       73.14042 85.75025 2.249309 84.00623 3.121700 1.744026       3.847649 0.12 
1 1 1 -23 8  4  o 76.56790 1.485609  821.4397       31.78061 18.51270      59.6   798.3999       45.93069 842.6019       44.01935 75.32454 2.184816 77.41978 2.036846 -2.095245      2.986999 0.07 
1 1 1 -23 8  5  o 19.81708 2.249933  55.93215       12.23695 19.35851      20.8   58.75528       18.81130 53.86111       16.11191 20.06946 3.480975 19.27816 3.096172 0.7913055      4.658698 0.02 
1 1 1 -23 8  6  o 55.69072 1.441430  434.7862       22.40898 39.53267      -54.1  395.8078       32.78975 468.9455       30.69593 53.00445 2.219099 57.76389 1.904618 -4.759441      2.924375 0.12 
1 1 1 -23 8  7  o 47.92426 1.462476  322.1099       19.55899 34.07456      95.6   311.6605       29.69143 330.1204       25.99653 47.00941 2.267347 48.44788 1.924397 -1.438473      2.973914 0.09 
1 1 1 -23 8  8  o 14.33275 3.386737  30.32891       13.34536 20.21459      -164.5 45.90967       20.51898 18.90623       17.56894 17.55690 4.232831 12.10172 4.225144 5.455179       5.980694 0.02 
1 1 1 -23 8  9  o 70.33240 1.418405  693.1987       27.87190 20.30448      179.3  683.3586       40.98010 701.6685       38.01980 69.66821 2.107790 70.64097 1.928185 -0.9727631     2.856690 0.09 
1 1 1 -23 8  10 o 92.74859 1.494383  1206.225       38.72397 43.79684      -6.9   1242.108       57.42547 1176.302       52.44123 93.91647 2.188528 91.43888 2.052727 2.477585       3.000556 0.26 
1 1 1 -23 8  11 o 38.47531 1.493571  207.9563       16.02482 26.76423      -171.8 198.8213       24.69450 214.6012       21.06161 37.45965 2.371708 39.01255 1.938379 -1.552898      3.063056 0.07 
1 1 1 -23 8  12 o 43.99740 1.438751  271.8453       17.66197 4.586300      165.5  256.9059       26.67884 283.5014       23.56549 42.60742 2.249115 44.84828 1.884904 -2.240856      2.934516 0.02 
1 1 1 -23 8  13 o 48.62457 1.627200  332.6415       22.07472 23.90551      4.2    355.2079       47.15426 326.3080       24.98115 49.66124 3.419414 48.10617 1.862180 1.555069       3.893598 0.09 
1 1 1 -23 8  14 o 41.68150 2.187862  246.3123       25.38930 30.27551      134.1  219.6178       42.21447 261.4407       31.77948 38.70618 3.959371 42.79424 2.671296 -4.088058      4.776237 0.11 
1 1 1 -23 8  15 o 7.891464 3.056456  5.906610       9.604670 9.614391      -34.9  -15.99685      15.56152 19.38517       12.20724 6.781550 3.191837 11.52075 3.491292 -4.739199      4.730428 0.01 
1 1 1 -23 8  16 o 8.396255 3.082609  8.301449       9.478151 11.53211      -67.8  -1.789492      14.57408 15.69750       12.47715 7.981850 3.478838 10.63644 3.564741 -2.654587      4.980933 0.01 
1 1 1 -23 8  17 o 29.16343 1.617291  120.3417       13.12604 12.62979      87.1   104.2173       19.58623 133.4878       17.68505 26.84147 2.646141 30.59569 2.081271 -3.754219      3.366563 0.04 
1 1 1 -23 8  18 o 19.71379 2.723407  56.98541       14.59980 10.19529      -21.7  46.23432       21.82408 65.69437       19.64231 17.13729 4.501024 20.90229 3.486187 -3.764999      5.693216 0.02 
1 1 1 -23 8  19 o 21.71310 1.475016  66.89090       8.894951 4.084055      52.8   56.32313       18.59869 70.02490       10.12839 19.19327 3.600572 22.17693 1.646406 -2.983656      3.959138 0.01 
1 1 1 -23 8  20 o 30.07102 1.304759  127.8678       10.93590 15.07718      160.3  125.5654       20.61061 128.7700       12.90181 29.31079 2.541928 30.10628 1.538956 -0.7954960     2.971495 0.06 
1 1 1 -23 8  21 o 11.48879 2.293788  19.77207       7.104741 25.48244      -51.2  8.934136       17.52736 21.90298       7.771871 9.875637 4.027242 12.07749 2.387887 -2.201849      4.681953 0.04 
1 1 1 -23 8  22 o 22.02254 1.521100  69.47881       9.301645 6.768676      75.9   49.93600       20.16510 74.76091       10.48359 17.26972 4.216546 22.79590 1.657369 -5.526182      4.530577 0.02 
1 1 1 -23 8  23 f 22.52732 1.666008  73.46699       10.41150 9.326934      -88.4  63.89888       19.75724 77.14558       12.25051 19.70230 3.725658 22.95327 1.928092 -3.250977      4.195005 0.04 
1 1 1 -23 8  24 o 16.31464 1.535308  38.68567       6.915892 8.340936      21.0   46.23281       10.17025 32.19381       9.432461 17.55864 2.115737 14.46160 2.419953 3.097036       3.214423 0.03 
1 1 1 -23 8  25 o 13.25144 1.763534  26.15413       6.367225 9.913445      130.2  33.43694       8.852923 18.34987       9.164383 14.76599 2.214095 10.53088 2.980927 4.235112       3.713239 0.03 
1 1 1 -23 8  26 o 8.644979 2.855127  12.21070       8.010369 8.720777      -76.8  -29.23781      28.09963 15.87695       8.357135 7.722903 3.790832 9.721009 2.875562 -1.998106      4.758074 0.02 
1 1 1 -23 8  27 o 7.358794 2.671174  8.347260       7.087234 10.95846      -43.9  15.29153       8.253251 -11.15279      13.83024 9.395503 2.875437 6.039864 2.889958 3.355639       4.076763 0.02 
1 1 1 -23 8  28 o 10.07443 2.603280  17.49280       7.379708 7.532073      96.2   21.49315       10.59463 13.72271       10.28521 10.62762 3.258886 8.720159 3.209539 1.907461       4.574000 0.02 
1 1 1 -23 8  29 o 15.39701 2.333131  39.61817       9.722496 6.329583      165.2  42.09669       12.41238 35.68324       15.63966 15.03351 3.059368 12.38433 3.982704 2.649190       5.022118 0.03 
1 1 1 -23 8  30 o 10.97680 3.041857  23.77307       9.650949 5.483113      -66.7  27.52835       12.07917 17.14430       16.04841 11.21511 3.486830 8.720568 3.724066 2.494539       5.101632 0.02 
1 1 1 -23 8  31 o 9.195302 3.459434  20.13410       12.07538 2.488505      -82.7  19.43850       13.19510 23.71872       29.95384 8.911820 3.542807 8.608595 4.153347 0.3032255      5.459100 0.01 
1 1 1 -23 9  1  o 47.43565 1.566035  315.8676       20.72628 7.061479      176.5  315.7294       30.16342 315.9912       28.52770 47.29509 2.289527 47.34101 2.162554 -0.4591751E-01 3.149377 0.02 
1 1 1 -23 9  2  o 59.08266 1.777275  490.4150       29.30430 26.09897      123.3  497.4017       35.66726 475.9022       51.40557 59.42446 2.151847 57.83731 3.193599 1.587147       3.850911 0.08 
1 1 1 -23 9  3  o 30.33329 1.789025  129.5954       15.09433 22.04965      -50.0  120.4705       22.27443 137.3438       20.52584 29.07075 2.776133 31.13506 2.377594 -2.064310      3.655115 0.04 
1 1 1 -23 9  4  o 31.25335 1.748341  137.5006       15.20543 19.16686      24.4   148.1077       23.08394 129.3709       20.20913 32.29990 2.579402 30.20566 2.414781 2.094238       3.533339 0.03 
1 1 1 -23 9  5  o 67.03318 1.744173  631.0327       32.63782 17.92593      169.9  624.0965       70.24230 632.9426       36.85822 66.00698 3.825274 67.08636 1.968608 -1.079376      4.302109 0.07 
1 1 1 -23 9  6  o 47.96872 1.479564  322.8286       19.80538 35.47790      73.3   317.1628       30.05620 327.1766       26.33023 47.40600 2.275938 48.21322 1.958767 -0.8072166     3.002776 0.10 
1 1 1 -23 9  7  o 30.34050 1.759915  129.6583       14.85447 33.86784      -44.5  162.8418       25.90532 113.4025       18.13144 33.82801 2.765057 28.27910 2.315106 5.548908       3.606280 0.06 
1 1 1 -23 9  8  o 45.33473 1.464157  288.4298       18.52079 18.33292      -106.1 263.0129       28.12249 307.8971       24.61187 43.13210 2.342477 46.77137 1.887325 -3.639263      3.008187 0.05 
1 1 1 -23 9  9  o 50.94368 1.657278  364.6818       23.55691 8.501362      -36.5  345.8206       30.20314 393.9753       37.64027 49.49861 2.189395 52.74127 2.562080 -3.242657      3.370119 0.03 
1 1 1 -23 9  10 o 17.18308 2.403977  42.47620       11.22559 6.337606      45.9   38.45433       17.56304 45.25407       14.59624 16.04696 3.945487 17.59798 3.080895 -1.551022      5.005875 0.01 
1 1 1 -23 9  11 o 21.59330 2.034751  66.25627       12.13084 7.108089      64.6   61.24886       19.67774 69.32587       15.40670 20.39463 3.584160 21.98811 2.555455 -1.593475      4.401881 0.01 
1 1 1 -23 9  12 o 25.53317 1.836235  92.22877       13.01169 27.19049      112.0  93.50973       20.53306 91.36920       16.82003 25.46647 2.939751 25.29963 2.408616 0.1668434      3.800469 0.06 
1 1 1 -23 9  13 o 27.48544 1.696515  106.6864       12.96431 7.369988      14.4   113.1379       20.07636 102.0720       16.97901 28.11233 2.585017 26.76170 2.292922 1.350632       3.455403 0.02 
1 1 1 -23 9  14 o 67.08611 1.615737  633.2790       30.28407 28.50300      150.1  625.0513       59.13237 636.2043       35.25905 65.87215 3.222796 67.12897 1.881822 -1.256821      3.731979 0.17 
1 1 1 -23 9  15 o 13.40527 3.251283  26.93347       12.05042 27.39701      -7.9   28.45483       31.89302 26.68011       13.01522 14.95803 5.623290 13.32448 3.464365 1.633547       6.604787 0.03 
1 1 1 -23 9  16 o 11.77120 2.974356  20.72410       9.784226 23.27233      -140.1 8.170785       15.46522 29.10200       12.63410 9.657361 3.836681 13.89918 3.302524 -4.241820      5.062291 0.03 
1 1 1 -23 9  17 o 25.66222 1.871493  93.78480       13.32592 6.143764      86.9   76.27422       23.65687 101.9235       16.12816 22.40424 3.922161 26.66872 2.183676 -4.264481      4.489075 0.02 
1 1 1 -23 9  18 o 15.01885 1.792324  32.42340       7.372541 4.211061      -145.5 41.45010       17.17767 30.38517       8.162575 16.36581 3.825735 14.46162 2.079979 1.904194       4.354602 0.01 
1 1 1 -23 9  19 o 14.28880 2.831475  30.71929       10.90395 10.01779      172.2  31.32253       17.25035 30.31787       14.07168 14.12055 4.119132 13.97859 3.585867 0.1419640      5.461290 0.02 
1 1 1 -23 9  20 o 24.22680 1.429347  83.40023       9.631861 13.48061      -9.6   95.93977       20.54468 79.86763       10.90452 25.32718 2.959064 23.63614 1.661866 1.691048       3.393797 0.05 
1 1 1 -23 9  21 o 15.60986 1.843944  35.41908       7.886831 7.665145      -12.9  19.55642       19.23481 38.62495       8.647154 11.69415 4.373104 16.27717 1.939554 -4.583021      4.783922 0.02 
1 1 1 -23 9  22 o 22.12189 1.671642  70.63757       10.25535 10.31913      137.8  80.29857       20.56572 67.44015       11.83132 22.56960 3.364050 21.46717 1.995488 1.102430       3.911369 0.04 
1 1 1 -23 9  23 o 8.326065 2.562010  10.60469       6.540959 1.392724      -94.0  38.21718       17.95851 6.381319       7.023392 14.73206 4.173800 7.097682 2.644855 7.634380       4.941241 0.00 
1 1 1 -23 9  24 o 8.152675 2.220887  10.28773       5.194843 4.899868      -91.6  7.051803       6.885455 14.56358       7.914878 7.203785 2.630177 9.540758 2.792125 -2.336973      3.835856 0.01 
1 1 1 -23 9  25 o 13.72792 2.470001  29.74611       9.125252 14.96368      40.7   0.000000       0.000000 29.74611       9.125252 ?        ?        13.72792 2.470001 ?              ?        0.04 
1 1 1 -23 9  26 o 14.00642 1.698284  29.43307       6.510213 7.525444      -143.8 29.59281       9.135192 29.26822       9.280183 13.52921 2.509131 13.40888 2.570673 0.1203260      3.592228 0.02 
1 1 1 -23 9  27 o 13.43014 2.509742  29.82849       9.070994 6.352333      175.3  27.72649       17.45788 30.60585       10.61663 11.27056 4.175561 13.22016 2.949354 -1.949598      5.112143 0.02 
1 1 1 -23 9  28 o 15.62035 2.215945  39.53679       9.399659 4.210531      48.2   36.23717       11.74481 45.41601       15.67741 14.08306 3.071644 14.88329 3.767376 -0.8002291     4.860877 0.02 
1 1 1 -23 9  29 f 6.414917 2.744800  4.342229       8.748796 9.355368      -163.3 -5.468911      11.15744 20.00447       14.09717 5.644494 2.670573 9.461983 3.692168 -3.817489      4.556760 0.01 
1 1 1 -23 9  30 o 12.40920 3.057542  30.43869       10.53065 5.749938      -83.5  33.88585       13.91673 25.82082       16.10747 11.97198 3.745834 9.860593 3.916147 2.111385       5.419177 0.02 
1 1 1 -23 9  31 o 6.926064 3.085520  6.925329       12.06928 4.166863      72.6   9.089987       13.32327 -2.977253      28.49644 7.287129 3.244395 7.337885 3.641260 -0.5075598E-01 4.876974 0.01 
1 1 1 -23 10 1  o 41.50996 1.939692  242.7679       22.43331 15.86340      -178.5 247.5591       27.13136 232.4129       39.88596 41.84037 2.330151 40.20016 3.588957 1.640205       4.279044 0.04 
1 1 1 -23 10 2  o 29.72070 1.814894  124.5308       14.99842 12.37832      -15.8  125.0846       21.62566 124.0175       20.81926 29.63777 2.639216 29.52905 2.548422 0.1087151      3.668776 0.02 
1 1 1 -23 10 3  o 85.72226 1.536157  1030.561       36.79087 21.37480      117.7  1019.218       53.03280 1041.086       51.08230 85.03496 2.234152 86.00472 2.125873 -0.9697647     3.083953 0.10 
1 1 1 -23 10 4  o 42.79695 1.538790  257.1968       18.36942 37.52522      -73.9  280.3154       28.12783 240.0040       24.25653 44.54929 2.267332 41.24403 2.112056 3.305267       3.098641 0.09 
1 1 1 -23 10 5  o 40.38424 1.621706  229.2020       18.26041 38.58009      99.1   235.8504       30.80137 225.5990       22.67481 40.74789 2.721136 39.99587 2.035863 0.7520142      3.398429 0.09 
1 1 1 -23 10 6  o 58.22902 1.714793  476.4676       27.86689 51.06055      -134.6 468.2633       62.93211 478.4686       31.08007 56.99514 3.977014 58.30983 1.910364 -1.314682      4.412044 0.18 
1 1 1 -23 10 7  o 21.85073 2.041963  67.76685       12.32157 22.42144      -94.0  55.69391       19.53205 75.74718       15.88007 19.41969 3.735550 23.02509 2.509083 -3.605408      4.499982 0.03 
1 1 1 -23 10 8  o 29.11010 1.689778  119.4028       13.68401 2.190884      -97.1  129.5731       21.95092 112.9382       17.50074 30.15081 2.632175 28.21552 2.238353 1.935299       3.455224 0.00 
1 1 1 -23 10 9  o 19.43991 2.097306  53.85211       11.21105 39.54306      66.4   49.23051       18.04007 56.76004       14.30982 18.22556 3.669890 19.85289 2.645681 -1.627321      4.524127 0.05 
1 1 1 -23 10 10 o 52.29266 1.413351  383.8924       20.63019 32.51260      -118.1 367.8826       31.12498 396.4372       27.55171 51.01350 2.188895 53.04527 1.861937 -2.031773      2.873686 0.13 
1 1 1 -23 10 11 o 42.75204 2.285451  259.0871       27.19935 35.97094      94.5   259.0871       27.19935 0.000000       0.000000 42.75204 2.285451 ?        ?        ?              ?        0.12 
1 1 1 -23 10 12 o 39.93434 1.461269  224.2597       16.27627 5.313302      -139.1 235.8951       25.79272 216.5603       20.98134 40.77031 2.273346 39.14674 1.924242 1.623573       2.978390 0.02 
1 1 1 -23 10 13 o 68.51433 1.395378  659.2948       26.71062 24.47517      -110.1 668.3781       39.99634 651.9824       35.88610 68.72728 2.085369 67.95518 1.891976 0.7720947      2.815730 0.15 
1 1 1 -23 10 14 o 65.85869 1.384403  609.4896       25.47337 34.47079      -75.5  616.4911       38.23590 603.9021       34.15765 65.96247 2.077329 65.37128 1.872138 0.5911865      2.796461 0.21 
1 1 1 -23 10 15 o 24.70583 1.853076  86.74832       12.69776 40.16503      102.0  113.5901       23.73398 75.98450       15.02961 27.90134 3.096722 22.98357 2.374717 4.917774       3.902431 0.10 
1 1 1 -23 10 16 o 16.45466 2.771513  39.92248       12.28907 15.94848      -114.7 48.83154       34.31316 38.61159       13.16217 17.62809 5.911586 16.09775 3.037865 1.530338       6.646463 0.03 
1 1 1 -23 10 17 o 9.656237 3.173863  13.21884       9.902934 13.42054      63.0   17.88041       16.96567 10.80981       12.19624 11.53113 4.139841 9.440394 3.491415 2.090738       5.415557 0.01 
1 1 1 -23 10 18 o 6.213813 2.758465  -2.744486      9.560216 14.49761      -16.0  36.25639       17.02915 -20.69360      11.55254 15.21414 3.966237 5.069877 2.476341 10.14427       4.675821 0.01 
1 1 1 -23 10 19 o 14.36990 1.874883  29.93905       7.347958 9.221278      -146.9 27.68456       17.71047 30.40782       8.075832 13.30298 4.234037 14.43042 2.061604 -1.127442      4.709276 0.02 
1 1 1 -23 10 20 o 13.11550 2.060657  25.32937       7.302231 7.136308      -43.5  35.19665       18.68161 23.54992       7.933392 14.65643 4.289739 12.54533 2.349752 2.111103       4.891135 0.01 
1 1 1 -23 10 21 o 19.54841 1.776364  55.31192       9.596007 8.174067      -99.6  60.40748       20.58406 53.89700       10.84679 19.22762 3.963527 19.18288 2.055872 0.4473877E-01  4.464992 0.03 
1 1 1 -23 10 22 o 32.40596 1.310276  149.7186       11.83865 12.35518      167.7  133.0332       23.73443 155.2448       13.65915 29.39020 2.929424 32.90312 1.489717 -3.512915      3.286454 0.07 
1 1 1 -23 10 23 o 21.85008 1.578759  69.23359       9.572847 12.51746      50.3   50.01050       20.16151 74.82866       10.87713 16.67098 4.300386 22.63628 1.733060 -5.965294      4.636466 0.05 
1 1 1 -23 10 24 o 25.67896 1.642522  96.38033       11.72240 12.73150      -135.3 51.52424       33.89777 102.4733       12.49320 14.80732 5.740089 26.43960 1.700264 -11.63228      5.986612 0.07 
1 1 1 -23 10 25 o 15.21735 1.573623  34.18859       6.593961 12.19168      44.2   40.91275       9.413326 27.71029       9.239638 16.32859 2.112888 13.08571 2.618719 3.242886       3.364815 0.04 
1 1 1 -23 10 26 o 10.70965 2.172834  18.23239       6.278950 4.481407      -175.0 12.61227       8.830210 23.98048       8.930187 8.659930 2.997033 11.93231 2.737032 -3.272385      4.058762 0.01 
1 1 1 -23 10 27 o 13.85819 2.241743  30.95345       8.383455 7.638932      159.3  42.32517       10.87279 14.28028       13.16548 15.97960 2.518671 8.937272 3.543369 7.042328       4.347317 0.02 
1 1 1 -23 10 28 o 18.88634 1.907948  56.01608       9.929680 3.823421      -54.4  60.52642       12.67987 48.86411       15.96698 19.00036 2.445218 15.33784 3.756419 3.662522       4.482162 0.02 
1 1 1 -23 10 29 o 7.996880 2.988497  11.97217       8.979812 7.820908      81.0   10.10647       11.21546 15.30432       14.98848 7.669484 3.184032 8.581745 3.629250 -0.9122610     4.827993 0.02 
1 1 1 -23 10 30 o 8.277361 3.378344  14.99407       12.34687 7.516174      -111.0 22.63997       13.83920 -14.83280      27.33382 9.502609 3.672005 6.984009 3.482087 2.518600       5.060490 0.02 
1 1 1 -23 11 1  o 41.30497 1.623143  239.8823       18.69492 31.26341      107.9  229.6754       26.74765 249.6306       26.14003 40.26310 2.388490 42.01730 2.234765 -1.754196      3.270942 0.07 
1 1 1 -23 11 2  o 64.30789 1.716811  581.2915       30.81833 19.40287      -117.8 602.0308       39.73970 549.9994       48.81403 65.32317 2.180497 62.22766 2.814987 3.095512       3.560719 0.07 
1 1 1 -23 11 3  o 52.15335 1.494378  381.8478       21.75231 8.631794      157.5  381.3409       31.99015 382.2838       29.66599 51.96764 2.208328 52.07197 2.043091 -0.1043282     3.008477 0.03 
1 1 1 -23 11 4  o 35.61816 1.742560  178.6464       17.28820 56.76315      0.9    174.9494       27.93610 180.9410       22.00887 35.00590 2.881866 35.76006 2.213723 -0.7541580     3.633967 0.13 
1 1 1 -23 11 5  o 40.55006 1.536146  231.0526       17.37196 37.62524      172.4  240.3157       26.77252 224.3162       22.83089 41.20034 2.335391 39.86097 2.057006 1.339371       3.112126 0.10 
1 1 1 -23 11 6  o 32.17020 1.667795  145.7344       14.93901 3.125427      -108.8 140.2429       23.41763 149.5029       19.39911 31.35357 2.699544 32.50030 2.148458 -1.146727      3.450131 0.01 
1 1 1 -23 11 7  o 38.51035 1.838315  209.0344       19.72206 14.48493      -44.8  231.2671       50.76468 205.0823       21.40332 39.59543 4.679165 38.10905 2.017401 1.486382       5.095537 0.04 
1 1 1 -23 11 8  o 40.11023 1.503591  226.1172       16.82001 40.40085      94.6   238.8285       26.66728 217.7194       21.67533 41.05111 2.334733 39.26901 1.982036 1.782104       3.062588 0.11 
1 1 1 -23 11 9  o 14.12550 2.745025  29.26423       10.44290 42.09929      -98.7  -8.035748      16.99325 51.89835       13.23744 7.983169 3.600400 18.97401 2.562535 -10.99084      4.419216 0.04 
1 1 1 -23 11 10 o 59.69734 1.674248  501.5317       27.89694 7.137614      55.2   493.4994       35.61309 514.2876       44.87916 59.07228 2.161463 60.10997 2.679045 -1.037689      3.442268 0.03 
1 1 1 -23 11 11 o 41.24224 1.442584  239.1651       16.59683 18.66493      12.8   254.1601       26.68318 229.7033       21.19590 42.31873 2.265058 40.32373 1.886627 1.994999       2.947855 0.06 
1 1 1 -23 11 12 o 27.05550 2.002099  103.9481       15.02671 22.31025      -122.0 130.6815       21.14199 76.65616       21.36167 30.21685 2.527429 22.81550 3.459527 7.401346       4.284417 0.05 
1 1 1 -23 11 13 o 12.28670 2.990215  22.50566       10.16621 21.23184      -33.2  0.2390846      17.27648 34.29962       12.57356 8.961842 3.846292 15.19673 3.067250 -6.234885      4.919552 0.02 
1 1 1 -23 11 14 o 19.31375 2.142105  53.54323       11.36480 31.09965      58.9   43.67530       20.68782 57.80833       13.60086 16.82984 4.363701 19.98739 2.489367 -3.157555      5.023826 0.06 
1 1 1 -23 11 15 o 46.97828 1.405504  310.9099       18.42685 16.22335      -167.2 307.7244       28.19509 313.2850       24.34565 46.46490 2.177950 47.01100 1.857233 -0.5461006     2.862303 0.08 
1 1 1 -23 11 16 o 13.41365 2.812975  26.90203       10.20475 6.760136      122.2  26.69899       17.04588 27.01545       12.74002 13.28532 4.143944 13.32182 3.409137 -0.3649807E-01 5.366049 0.01 
1 1 1 -23 11 17 o 7.332563 2.450517  7.359970       5.896764 18.99929      -3.1   15.94043       32.62024 7.070107       5.995538 13.19590 5.449782 7.255300 2.470963 5.940598       5.983794 0.02 
1 1 1 -23 11 18 o 38.74580 1.350725  212.2198       14.59949 20.65877      101.1  262.3955       41.76439 205.2348       15.58258 41.63422 3.626570 38.06130 1.468115 3.572914       3.912463 0.11 
1 1 1 -23 11 19 f 15.36740 1.911747  34.31267       8.031112 8.926548      -84.4  59.07431       19.38006 29.17877       8.824481 19.39898 3.710905 14.01969 2.334976 5.379292       4.384396 0.02 
1 1 1 -23 11 20 o 22.12643 1.560110  70.10509       9.582621 5.069772      176.5  22.63233       20.91328 82.72094       10.78098 12.30179 4.567806 24.02290 1.615678 -11.72111      4.845128 0.02 
1 1 1 -23 11 21 o 25.23758 1.418705  91.06073       9.963196 18.38137      -118.8 89.94350       22.10530 91.34555       11.16115 23.84824 3.414991 25.20235 1.593256 -1.354103      3.768372 0.08 
1 1 1 -23 11 22 o 15.15491 3.164294  36.99886       12.96483 10.08189      1.5    12.77846       19.27639 57.00514       17.51936 10.25637 4.207688 18.66133 3.488424 -8.404959      5.465688 0.03 
1 1 1 -23 11 23 o 15.99058 1.984031  38.20847       8.673839 8.596324      27.8   0.1166266      30.90835 41.46479       9.036983 10.19093 4.694368 16.66853 1.979093 -6.477593      5.094497 0.03 
1 1 1 -23 11 24 o 25.18123 1.490090  92.24489       10.43649 8.511056      173.9  64.76249       20.82365 101.4637       12.06056 18.82022 4.078252 26.29694 1.649853 -7.476727      4.399336 0.04 
1 1 1 -23 11 25 o 5.114674 2.128104  1.673269       5.025974 6.714605      13.0   0.9956847      6.808300 2.484744       7.450655 5.589217 2.406874 6.087534 2.565798 -0.4983172     3.518006 0.01 
1 1 1 -23 11 26 o 14.94713 1.890123  34.38880       7.717113 2.975793      169.5  41.03383       10.03615 24.77664       12.07061 15.99941 2.312167 11.40870 3.474651 4.590714       4.173646 0.01 
1 1 1 -23 11 27 o 6.086261 2.596936  2.870053       7.792457 6.996885      99.5   -2.142323      10.12317 10.15911       12.20761 5.902207 2.706947 8.081222 3.335327 -2.179014      4.295576 0.01 
1 1 1 -23 11 28 o 9.497065 3.377949  18.54351       11.26883 10.10396      -82.4  7.234797       17.22304 27.00847       14.90101 7.869281 3.579091 10.75690 3.877509 -2.887620      5.276834 0.03 
1 1 1 -23 11 29 o 6.630993 2.963057  3.797399       11.21901 8.021677      142.0  1.102985       12.40852 15.86404       26.25918 6.481955 2.981694 8.614302 4.081962 -2.132347      5.054988 0.01 
1 1 1 -23 11 30 o 7.564750 3.718111  2.009026       27.31759 2.093358      95.0   0.000000       0.000000 2.009026       27.31759 ?        ?        7.564750 3.718111 ?              ?        0.00 
1 1 1 -23 12 1  o 61.27220 1.530150  527.0752       26.19440 8.045053      150.0  561.0454       38.76246 498.5242       35.53637 63.01010 2.205263 59.40990 2.144453 3.600201       3.076014 0.03 
1 1 1 -23 12 2  f 32.07978 1.841294  145.2477       16.43377 10.90134      -147.2 114.4495       25.38598 167.4648       21.56131 28.12746 3.292613 34.36885 2.257936 -6.241388      3.992439 0.02 
1 1 1 -23 12 3  o 45.14099 1.783348  286.9716       22.44722 18.98658      23.5   292.6647       29.25323 278.8191       35.00604 45.46382 2.310593 44.21823 2.848707 1.245590       3.667966 0.06 
1 1 1 -23 12 4  o 31.84210 1.751435  142.9717       15.52139 33.70245      174.7  158.9655       23.20340 130.0194       20.88095 33.42491 2.502855 30.21256 2.495975 3.212343       3.534710 0.07 
1 1 1 -23 12 5  o 57.81177 1.454371  469.2777       23.47239 39.74528      -16.1  502.8026       36.00969 444.5097       30.95150 59.66015 2.163935 56.14300 1.976301 3.517151       2.930594 0.15 
1 1 1 -23 12 6  o 11.73884 3.220869  20.30913       10.88081 23.71556      -168.8 32.96547       17.92640 12.92649       13.69132 14.86210 4.155896 10.28704 3.715642 4.575055       5.574717 0.02 
1 1 1 -23 12 7  o 9.030490 3.182372  10.31085       9.982358 23.74617      51.4   2.151396       17.05240 14.56471       12.31250 9.214572 3.882612 10.41976 3.541120 -1.205185      5.254922 0.01 
1 1 1 -23 12 8  o 37.93586 1.802386  203.0266       19.04867 12.84383      -79.1  236.1587       25.60775 161.9825       28.50183 40.81185 2.254576 33.54862 3.074962 7.263233       3.812939 0.04 
1 1 1 -23 12 9  o 35.99952 1.795727  182.9390       18.00423 12.01586      -121.0 182.8939       48.85678 182.9460       19.36722 34.72996 5.194429 35.97040 1.934245 -1.240437      5.542869 0.03 
1 1 1 -23 12 10 o 15.25000 2.558322  33.90252       10.51458 9.938187      -67.5  26.11206       17.95385 37.96932       12.97188 13.40577 4.262600 16.05142 3.002893 -2.645649      5.214128 0.01 
1 1 1 -23 12 11 o 14.20599 2.584023  29.57537       9.878322 44.68890      63.7   36.57592       17.19634 26.12757       12.06816 15.54307 3.951803 13.21862 3.282689 2.324450       5.137392 0.05 
1 1 1 -23 12 12 o 22.05895 1.862919  69.18848       11.37403 21.43770      -71.3  48.76031       18.60046 81.38913       14.37475 17.96483 3.823348 23.86501 2.179943 -5.900173      4.401152 0.04 
1 1 1 -23 12 13 o 13.81686 3.421837  28.79284       13.13953 23.47919      103.0  8.885927       18.98542 47.09370       18.20345 10.48273 4.221594 17.61921 3.809080 -7.136478      5.686031 0.03 
1 1 1 -23 12 14 o 5.479558 2.517674  -6.160677      8.811491 9.190775      161.4  13.48986       15.39086 -15.74213      10.74710 10.55633 3.918785 5.199944 2.503504 5.356386       4.650206 0.00 
1 1 1 -23 12 15 o 30.36528 1.606118  130.5988       13.57746 34.46515      -45.9  137.4537       21.94654 126.3483       17.28163 30.83101 2.571199 29.72302 2.094452 1.107990       3.316292 0.12 
1 1 1 -23 12 16 o 29.14872 1.660971  120.6774       13.47072 19.38783      66.7   145.9503       22.54344 106.6420       16.79986 31.71920 2.565706 27.21402 2.229057 4.505175       3.398756 0.06 
1 1 1 -23 12 17 o 3.768043 1.754965  -4.049265      4.501746 9.553621      -161.5 -19.50520      17.58757 -2.965652      4.656881 6.963120 3.311383 4.048507 1.848928 2.914614       3.792596 0.00 
1 1 1 -23 12 18 o 9.221329 2.623869  12.77164       7.081861 31.16305      -108.9 3.130031       31.49302 13.28515       7.268005 11.53250 5.067784 9.394349 2.653087 2.138149       5.720254 0.04 
1 1 1 -23 12 19 o 13.05843 2.097895  25.19842       7.394787 16.03708      71.5   63.36451       33.00371 23.18111       7.587700 18.58265 5.761349 12.46036 2.262881 6.122290       6.189813 0.03 
1 1 1 -23 12 20 o 19.75743 1.601221  56.19745       8.763101 14.52754      142.7  58.18029       21.18819 55.78830       9.624854 18.65150 4.170772 19.61906 1.775109 -0.9675560     4.532808 0.05 
1 1 1 -23 12 21 o 19.16259 1.619089  53.18000       8.587301 6.333494      -108.4 22.73299       19.77350 60.25712       9.533222 11.87617 4.435380 20.37418 1.689935 -8.498016      4.746417 0.02 
1 1 1 -23 12 22 o 5.997061 2.389567  3.356757       6.016304 9.549885      16.5   0.8232803      30.54186 3.459033       6.136540 10.30830 4.718040 6.061204 2.413919 4.247094       5.299708 0.01 
1 1 1 -23 12 23 o 6.414181 2.927114  -3.990497      11.64335 11.56601      -122.2 -2.461514      17.39086 -5.232633      15.67488 7.902417 3.595068 7.274741 3.348144 0.6276755      4.912696 0.01 
1 1 1 -23 12 24 o 4.995567 2.233312  -1.457079      6.381360 24.92229      79.0   0.4790203      17.55241 -1.751961      6.850109 8.051194 3.642452 5.125008 2.300787 2.926186       4.308257 0.02 
1 1 1 -23 12 25 o 7.612436 2.378208  9.297815       5.611907 12.28813      -39.8  8.361067       7.407193 10.56002       8.598186 7.434014 2.725803 8.120426 2.942945 -0.6864123     4.011350 0.02 
1 1 1 -23 12 26 o 19.48736 1.796082  57.99974       9.668954 15.77775      -142.0 73.86021       11.92716 27.59545       16.51378 21.81295 1.978597 11.25350 4.078499 10.55945       4.533101 0.07 
1 1 1 -23 12 27 o 14.65270 2.320906  35.48022       9.185133 9.043153      29.0   43.52331       11.90338 23.64276       14.44069 15.71440 2.814570 10.37602 3.805708 5.338379       4.733415 0.04 
1 1 1 -23 12 28 o 11.30126 3.479928  27.19598       12.06503 4.106093      140.2  31.79079       13.61953 10.44426       26.00507 11.94288 3.700755 8.482305 4.031767 3.460574       5.472727 0.01 
1 1 1 -23 12 29 o 7.857672 3.809234  5.967875       25.96164 6.262627      -20.4  0.000000       0.000000 5.967875       25.96164 ?        ?        7.857672 3.809234 ?              ?        0.01 
1 1 1 -23 12 30 o 7.881424 3.328325  13.49901       12.57646 5.462418      155.2  21.45203       14.10717 -17.29824      27.76066 9.064051 3.642955 6.788782 3.403189 2.275269       4.985260 0.01 
1 1 1 -23 13 1  o 25.07353 2.222382  89.54203       15.40737 27.45488      9.5    100.1457       24.13580 82.24903       20.01641 26.21960 3.372802 23.80914 3.081254 2.410467       4.568361 0.04 
1 1 1 -23 13 2  o 34.81794 1.695921  170.9053       16.44793 7.423320      -101.6 200.6082       24.63193 147.0038       22.09593 37.57626 2.358138 32.11333 2.481975 5.462925       3.423597 0.02 
1 1 1 -23 13 3  o 63.31972 1.473564  562.9709       26.06867 20.65604      136.1  562.5301       38.63796 563.3394       35.31858 63.06136 2.196360 63.17266 2.003608 -0.1113014     2.972952 0.09 
1 1 1 -23 13 4  o 12.17090 3.600914  21.69659       13.10405 25.33333      -81.6  17.92843       17.62503 26.35414       19.59494 11.83634 4.222977 13.60913 4.464098 -1.772793      6.145055 0.02 
1 1 1 -23 13 5  o 49.41345 1.472449  343.1653       20.30539 22.30297      41.2   349.8841       31.05431 338.1473       26.83735 49.69864 2.242263 48.93467 1.966972 0.7639732      2.982737 0.08 
1 1 1 -23 13 6  o 41.62150 1.498658  243.6469       17.39889 9.053097      168.2  242.8839       26.92233 244.1941       22.79982 41.35648 2.339554 41.56675 1.968841 -0.2102661     3.057752 0.03 
1 1 1 -23 13 7  o 46.61684 1.748743  306.3639       22.73574 20.00595      -123.2 289.1716       28.95457 334.0100       36.71700 45.13644 2.303656 48.36802 2.728112 -3.231583      3.570634 0.07 
1 1 1 -23 13 8  o 59.73212 1.423611  501.1222       23.75801 19.58917      -50.5  490.0096       36.69293 509.1439       31.17518 58.79276 2.237904 60.06609 1.859912 -1.273338      2.909894 0.09 
1 1 1 -23 13 9  o 15.42916 2.481525  34.63811       10.33456 28.78952      128.7  76.73313       19.48420 18.15947       12.19068 22.93109 3.122234 11.22189 3.505064 11.70921       4.694019 0.04 
1 1 1 -23 13 10 o 36.13467 1.769125  184.5489       17.80620 17.70824      60.9   176.2481       49.45248 185.7854       19.08639 33.73988 5.430325 36.22556 1.892372 -2.485676      5.750608 0.06 
1 1 1 -23 13 11 o 5.665267 2.568347  -4.802520      8.781199 26.72175      -97.3  -9.363357      16.51977 -3.006322      10.36714 7.660741 3.492378 6.510736 2.882316 1.150006       4.528184 0.01 
1 1 1 -23 13 12 o 19.21293 2.063382  52.91916       10.90267 3.813428      -112.9 57.72797       19.27491 50.65671       13.22094 19.59112 3.655889 18.65143 2.608333 0.9396896      4.490983 0.01 
1 1 1 -23 13 13 o 9.883641 3.122664  14.06766       9.648608 9.932258      -105.8 -9.057832      16.88191 25.28624       11.75832 7.757089 3.534042 12.94157 3.255407 -5.184484      4.804906 0.01 
1 1 1 -23 13 14 o 23.43312 1.855584  78.32639       12.04936 11.58146      47.9   67.50175       19.42883 85.09200       15.36008 21.23149 3.389223 24.30344 2.289075 -3.071943      4.089828 0.03 
1 1 1 -23 13 15 o 36.20366 1.556083  185.6095       15.70294 10.25884      -47.1  165.4581       25.03314 198.6831       20.16328 33.73030 2.678319 37.32104 1.940398 -3.590744      3.307346 0.04 
1 1 1 -23 13 16 o 8.693003 2.367971  11.24962       5.905867 21.63921      74.2   15.86895       18.47108 10.72360       6.233061 11.25997 4.269118 8.518488 2.473481 2.741481       4.933911 0.02 
1 1 1 -23 13 17 o 20.61545 1.628826  60.76393       9.305453 17.48081      -130.4 68.42096       20.16826 58.69303       10.48860 21.05069 3.555704 20.18175 1.881840 0.8689384      4.022978 0.05 
1 1 1 -23 13 18 o 19.00585 1.656512  51.88480       8.708350 25.72968      -36.9  55.87292       21.01643 51.05813       9.568423 18.51740 4.163645 18.79083 1.846385 -0.2734299     4.554677 0.07 
1 1 1 -23 13 19 o 31.05252 1.412003  137.4161       12.21815 7.829249      143.0  146.6856       36.69938 136.2606       12.95732 29.52859 4.598065 30.87942 1.506426 -1.350838      4.838545 0.04 
1 1 1 -23 13 20 o 13.48108 2.065246  27.07996       7.531288 12.20010      25.5   37.44961       30.28834 26.39657       7.775496 14.32298 5.458187 13.26376 2.173428 1.059225       5.874997 0.03 
1 1 1 -23 13 21 o 3.170650 1.546772  -7.875473      4.467511 12.55284      -168.5 -13.18326      19.64504 -7.586004      4.587715 7.598966 3.579560 3.270539 1.589156 4.328427       3.916461 0.01 
1 1 1 -23 13 22 o 10.71949 2.393305  17.99387       6.986204 6.543230      -95.2  27.93067       19.02306 16.44473       7.511057 12.35657 4.389512 10.15212 2.627867 2.204453       5.116004 0.01 
1 1 1 -23 13 23 o 7.352052 2.612236  7.902424       6.737393 5.906178      78.2   18.77343       17.68991 6.057985       7.286564 10.52529 4.127498 6.937825 2.668791 3.587466       4.915148 0.01 
1 1 1 -23 13 24 o 19.14848 2.694584  59.67779       14.01754 8.632581      76.3   38.64941       19.07740 84.35233       20.66526 13.57751 4.401493 21.81509 3.509600 -8.237583      5.629426 0.04 
1 1 1 -23 13 25 o 4.910882 2.169547  -0.3942156     5.844310 21.03713      -89.6  -6.410503      7.224108 11.00190       9.942561 4.527653 2.144156 8.232450 3.129603 -3.704797      3.793655 0.02 
1 1 1 -23 13 26 o 14.38441 2.209721  33.40462       8.596968 9.143886      58.0   43.05188       11.16118 19.33139       13.48048 15.98303 2.587833 9.787576 3.660815 6.195451       4.483129 0.03 
1 1 1 -23 13 27 f 8.276420 3.146949  12.74314       10.05432 7.821997      -7.7   9.241069       11.06809 29.27601       24.04832 7.626293 3.164307 10.17492 4.451010 -2.548632      5.461165 0.02 
1 1 1 -23 13 28 o 7.348069 3.588048  -5.635584      24.20176 10.20978      139.3  0.000000       0.000000 -5.635584      24.20176 ?        ?        7.348069 3.588048 ?              ?        0.02 
1 1 1 -23 13 29 o 6.664923 3.012889  4.431428       11.98101 8.359545      54.9   4.907785       13.37963 2.503643       26.91581 6.871865 3.136668 7.603862 3.727836 -0.7319975     4.871904 0.01 
1 1 1 -23 14 1  o 12.29988 3.968478  21.69531       15.51968 26.83898      86.6   41.46002       45.20996 19.05509       16.52378 17.69133 6.685435 11.86335 4.100067 5.827986       7.842550 0.02 
1 1 1 -23 14 2  o 31.27540 1.767366  138.2446       15.38046 19.32545      82.8   112.0475       22.51052 161.1830       21.06398 27.84939 2.937259 33.66153 2.252698 -5.812134      3.701641 0.04 
1 1 1 -23 14 3  o 19.08973 2.445646  52.53001       12.74457 18.68941      -62.4  69.68604       20.01732 40.83504       16.52711 21.76050 3.403976 16.49282 3.680169 5.267679       5.013052 0.02 
1 1 1 -23 14 4  o 50.93902 1.497667  365.0038       21.29143 19.43530      98.3   353.4911       32.06252 374.0853       28.47668 49.89208 2.306385 51.43543 1.985329 -1.543350      3.043180 0.07 
1 1 1 -23 14 5  o 15.76560 2.753255  36.41360       11.68634 12.36049      -114.5 58.25814       19.05770 23.24950       14.79430 19.80017 3.576608 12.59353 3.848965 7.206636       5.254204 0.01 
1 1 1 -23 14 6  o 14.11591 4.223183  29.72908       17.94534 3.026333      99.5   29.72908       17.94534 0.000000       0.000000 14.11591 4.223183 ?        ?        ?              ?        0.00 
1 1 1 -23 14 7  o 30.34202 1.685962  130.0717       14.23614 9.559213      78.8   109.0515       23.56912 142.1456       17.86279 27.38401 3.137170 31.64494 2.031110 -4.260931      3.737277 0.02 
1 1 1 -23 14 8  o 44.41290 1.456226  277.6375       18.04517 17.39514      -140.0 337.6480       29.96702 243.4982       22.60253 48.75236 2.205787 41.46221 1.956684 7.290146       2.948577 0.07 
1 1 1 -23 14 9  o 8.884949 3.107273  10.24938       9.504495 14.56304      82.6   -1.824609      17.33939 15.43536       11.36380 8.711145 3.795657 10.44905 3.397787 -1.737902      5.094308 0.01 
1 1 1 -23 14 10 o 8.234121 3.053653  7.782550       9.341105 27.50480      -135.7 -5.618396      18.24302 12.54455       10.87486 8.496194 3.788688 9.667621 3.326840 -1.171427      5.042026 0.02 
1 1 1 -23 14 11 o 28.08412 1.934491  112.2308       15.08611 18.80043      -109.1 138.4738       45.99378 109.0671       15.96960 29.31067 5.821763 27.64335 2.083049 1.667322       6.183205 0.05 
1 1 1 -23 14 12 o 37.70528 1.502556  200.7452       15.79695 2.243548      -137.3 207.6096       26.47657 196.9509       19.68442 37.98853 2.508629 37.22835 1.898781 0.7601776      3.146202 0.01 
1 1 1 -23 14 13 o 18.85013 2.103034  51.21105       10.88727 19.19977      22.3   58.13895       19.49003 48.06873       13.12616 19.53320 3.706878 18.08434 2.678806 1.448864       4.573505 0.04 
1 1 1 -23 14 14 o 12.39995 2.998767  23.30013       10.27410 10.08046      -159.8 22.32522       18.34676 23.74554       12.40090 12.43785 4.319193 12.46508 3.445740 -0.2722740E-01 5.525265 0.01 
1 1 1 -23 14 15 o 40.59726 1.485768  233.4650       16.82385 6.971122      -100.3 265.5529       28.07640 215.4890       21.01439 42.86247 2.353550 38.80945 1.944257 4.053020       3.052758 0.04 
1 1 1 -23 14 16 o 8.293430 3.406679  4.798069       12.65616 26.28309      -137.7 35.93660       18.92491 -20.39581      17.02285 14.91211 4.304035 6.711257 3.209857 8.200855       5.369162 0.03 
1 1 1 -23 14 17 o 23.96369 1.439578  81.76051       9.593843 16.50549      50.3   79.97496       21.86661 82.18616       10.67629 22.65995 3.572082 23.97236 1.603255 -1.312416      3.915380 0.05 
1 1 1 -23 14 18 o 4.974923 2.131014  0.9692870E-01  5.284178 18.11962      149.8  -39.19706      20.04369 3.031944       5.477972 6.296804 3.111923 5.803827 2.290485 0.4929767      3.863986 0.01 
1 1 1 -23 14 19 o 7.899158 2.509762  9.266253       6.225051 8.502200      -54.1  -20.96873      27.82802 10.85892       6.386903 8.777083 4.171538 8.452747 2.517224 0.3243361      4.872181 0.01 
1 1 1 -23 14 20 o 10.13984 2.524678  16.05193       7.124660 7.551880      33.4   -25.40359      20.63386 21.66351       7.591572 7.021637 3.402049 11.87157 2.371859 -4.849932      4.147246 0.01 
1 1 1 -23 14 21 o 12.57671 2.299636  24.33186       7.782801 7.332045      172.0  30.76559       27.44684 23.76932       8.115921 12.84521 5.108591 12.36123 2.436649 0.4839859      5.659943 0.02 
1 1 1 -23 14 22 o 13.40659 2.239676  27.74277       8.093355 2.380538      -53.7  48.44960       26.93207 25.68719       8.485569 14.84509 5.227563 12.76436 2.468710 2.080726       5.781171 0.01 
1 1 1 -23 14 23 o 10.87906 2.748986  19.66334       8.357553 11.20559      86.7   -2.580556      17.16358 26.57670       9.568570 7.645458 3.513193 12.67333 2.779080 -5.027871      4.479488 0.03 
1 1 1 -23 14 24 o 12.40198 2.970484  26.71421       10.15700 19.17849      -43.9  15.35701       17.20491 32.78989       12.58387 9.512235 3.945866 13.40747 3.365033 -3.895233      5.185876 0.05 
1 1 1 -23 14 25 o 16.35472 2.267299  43.02129       10.08178 12.16170      -81.7  43.00647       11.22303 43.08329       22.94653 16.04539 2.591818 12.86019 4.782883 3.185200       5.439990 0.05 
1 1 1 -23 14 26 o 8.070229 2.880341  11.53411       8.200095 15.02525      104.4  19.37827       10.48130 -0.8427612     13.16580 9.931431 3.265276 6.624772 3.056018 3.306659       4.472279 0.03 
1 1 1 -23 14 27 o 6.339173 3.152310  -24.25344      21.80389 1.321425      48.7   0.000000       0.000000 -24.25344      21.80389 ?        ?        6.339173 3.152310 ?              ?        0.00 
1 1 1 -23 14 28 o 8.762855 3.408249  17.14590       11.98140 1.609450      174.1  12.68294       13.42578 34.60413       26.55388 7.962199 3.403366 9.712189 4.427654 -1.749990      5.584534 0.00 
1 1 1 -23 14 29 f 7.940402 3.334588  13.75592       12.51230 5.387184      -94.0  14.64030       14.04097 10.34495       27.57512 8.042406 3.459800 7.872427 3.841006 0.1699786      5.169482 0.01 
1 1 1 -23 15 1  o 19.02107 2.465064  52.35471       12.79228 28.90027      -14.1  58.87285       18.57764 46.47743       17.64073 19.88235 3.470541 17.54491 3.714643 2.337440       5.083623 0.04 
1 1 1 -23 15 2  o 8.400427 3.270840  6.653069       11.04422 25.39651      147.8  2.162080       16.50936 10.29082       14.85852 9.016007 3.810723 9.922479 3.812536 -0.9064713     5.390458 0.01 
1 1 1 -23 15 3  o 49.82326 1.821197  350.9195       25.30862 24.00782      -8.6   416.3190       60.66904 337.1408       27.84736 53.02497 4.127700 48.75743 2.048809 4.267544       4.608202 0.09 
1 1 1 -23 15 4  o 61.95796 1.741061  541.8656       30.10864 35.82484      -112.2 553.0507       38.73469 524.7911       47.85796 62.39096 2.225686 60.45565 2.841340 1.935303       3.609278 0.17 
1 1 1 -23 15 5  o 29.45514 1.762895  122.8354       14.44131 12.60458      90.9   126.4800       23.04618 120.4791       18.53062 29.58952 2.821860 29.03414 2.303250 0.5553799      3.642506 0.03 
1 1 1 -23 15 6  o 19.99761 2.165216  57.35346       11.90460 28.16675      46.8   59.96468       20.46160 56.01729       14.63686 19.95597 3.808820 19.60776 2.747098 0.3482037      4.696132 0.05 
1 1 1 -23 15 7  o 20.08108 2.571883  58.46466       14.09861 31.30948      -128.3 51.76065       20.10614 64.94958       19.77488 18.42881 4.018515 20.87873 3.514706 -2.449917      5.338691 0.05 
1 1 1 -23 15 8  o 27.20756 1.710340  104.8841       12.93540 24.33902      87.8   109.2931       22.34270 102.6611       15.86466 27.40089 2.965719 26.81148 2.135503 0.5894032      3.654567 0.06 
1 1 1 -23 15 9  o 20.50884 2.034944  60.22815       11.50654 3.842288      160.5  80.64748       21.03379 51.50766       13.74572 23.34578 3.318098 18.77149 2.698394 4.574293       4.276810 0.01 
1 1 1 -23 15 10 o 22.71951 1.863734  73.58363       11.72634 11.26726      -142.1 63.16858       20.76549 78.45986       14.20868 20.40958 3.780844 23.37492 2.201597 -2.965342      4.375135 0.02 
1 1 1 -23 15 11 o 26.56824 1.719709  100.2784       12.69665 15.33499      33.5   87.67861       22.07813 106.5044       15.51971 24.27476 3.344100 27.28994 2.050493 -3.015173      3.922694 0.04 
1 1 1 -23 15 12 o 19.78695 2.012687  56.29223       10.97199 5.816433      141.5  53.18702       19.11740 57.81747       13.39834 18.58951 3.809014 19.92029 2.459562 -1.330784      4.534096 0.01 
1 1 1 -23 15 13 o 19.74702 2.401092  56.88473       12.97516 14.82286      -119.8 97.54849       46.05287 53.37851       13.52299 23.28236 6.712318 19.04814 2.609557 4.234222       7.201736 0.04 
1 1 1 -23 15 14 o 33.21220 1.961136  158.1380       18.11668 11.75763      -36.0  141.3117       24.78238 177.4512       26.55064 30.92134 2.902562 34.76654 2.755928 -3.845200      4.002500 0.05 
1 1 1 -23 15 15 o 20.69793 1.514841  61.07547       8.699347 7.355579      166.4  35.78807       21.00511 66.31084       9.557549 14.82229 4.596395 21.54698 1.599027 -6.724685      4.866594 0.02 
1 1 1 -23 15 16 o 6.925117 2.361943  6.546797       5.478477 17.52296      2.9    9.375474       17.34732 6.233418       5.773977 9.893343 4.016896 6.882310 2.420736 3.011033       4.689927 0.02 
1 1 1 -23 15 17 o 14.20451 3.370386  32.09582       13.17318 11.94487      128.6  51.65657       20.93250 19.26908       16.95066 17.53347 4.305194 11.36998 4.130465 6.163483       5.966191 0.03 
1 1 1 -23 15 18 o 24.85774 2.026914  90.52476       13.95484 5.484647      -124.4 90.32976       31.16707 90.57365       15.60660 22.29160 5.113266 24.71068 2.286467 -2.419079      5.601198 0.02 
1 1 1 -23 15 19 o 24.20776 1.460580  84.24545       9.832546 3.676580      -64.5  98.09235       24.59694 81.61192       10.72689 24.39514 3.726896 23.74476 1.626774 0.6503811      4.066465 0.02 
1 1 1 -23 15 20 o 8.387383 2.636630  10.85645       6.886962 3.897389      20.6   -20.66824      20.27793 14.96687       7.322196 7.168502 3.448095 9.724441 2.631538 -2.555939      4.337552 0.01 
1 1 1 -23 15 21 o 6.236495 2.525147  3.518209       6.833484 7.257438      174.5  30.95245       19.86393 -0.1643406     7.277682 12.72457 4.488748 5.609851 2.451418 7.114722       5.114519 0.01 
1 1 1 -23 15 22 o 5.944836 2.523800  1.824206       7.295244 11.11675      126.6  -28.43573      26.13474 4.381273       7.597230 7.532447 3.688775 6.575418 2.662469 0.9570293      4.549264 0.01 
1 1 1 -23 15 23 o 15.50290 2.785762  40.00032       11.62263 10.12601      -35.6  65.06416       27.94285 34.75690       12.78068 16.03563 5.333830 13.93690 3.328260 2.098727       6.287055 0.04 
1 1 1 -23 15 24 o 6.683559 2.765252  4.820607       8.419140 15.35631      -50.4  15.97107       16.64620 0.9878601      9.759412 9.412271 3.890696 6.316620 2.796462 3.095651       4.791421 0.02 
1 1 1 -23 15 25 o 19.30370 2.242472  60.29520       11.86941 24.46844      157.4  25.31137       18.84642 83.29341       15.28066 10.39970 4.199743 22.37492 2.486320 -11.97522      4.880536 0.13 
1 1 1 -23 15 26 o 25.42957 2.460094  109.4605       17.26038 5.730342      45.0   163.9877       22.90526 37.81245       26.25613 30.59626 2.707428 10.81069 4.690990 19.78558       5.416231 0.04 
1 1 1 -23 15 27 o 6.914194 3.010178  6.072468       10.88629 6.306262      -80.9  10.17551       12.36348 -8.085754      22.96637 7.665232 3.270898 7.091869 3.469844 0.5733624      4.768499 0.01 
1 1 1 -23 15 28 o 5.338492 2.563775  -6.862215      11.10876 2.591923      -31.3  0.3031245      12.34298 -37.41142      25.48599 6.248566 2.908816 6.073759 3.071736 0.1748071      4.230457 0.00 
1 1 1 -23 16 1  o 31.24606 1.776714  138.5036       15.44650 16.15479      18.9   129.0594       22.87902 146.4140       20.93898 29.83002 2.777096 31.94475 2.362819 -2.114721      3.646255 0.04 
1 1 1 -23 16 2  o 23.12514 2.117669  76.58224       13.53039 38.63435      0.2    89.07547       20.54943 67.02085       17.97722 24.65168 3.048507 21.31580 3.110232 3.335878       4.355105 0.07 
1 1 1 -23 16 3  o 44.32502 1.842225  278.4366       22.76433 26.42777      162.1  286.8730       29.79039 266.5969       35.29141 44.77628 2.389977 42.88795 2.963476 1.888325       3.807122 0.09 
1 1 1 -23 16 4  o 57.16241 1.750317  462.1902       27.92068 21.89815      -40.1  547.3257       70.17470 446.1781       30.43324 60.50417 4.176938 56.08083 1.945275 4.423344       4.607700 0.10 
1 1 1 -23 16 5  o 26.30919 1.859436  98.44814       13.57978 8.021714      123.8  124.3252       22.82882 84.27718       16.89374 29.26174 2.827550 24.13993 2.542992 5.121809       3.802873 0.02 
1 1 1 -23 16 6  o 14.68080 2.779967  31.96091       10.98512 5.982094      -142.7 40.66861       18.93460 27.54299       13.48693 16.21588 4.159468 13.46767 3.538883 2.748209       5.461215 0.01 
1 1 1 -23 16 7  o 31.69731 1.675309  142.3431       14.78371 11.89010      23.5   138.2637       27.00112 144.0896       17.66714 30.68237 3.196615 31.79843 1.998721 -1.116058      3.770044 0.04 
1 1 1 -23 16 8  o 29.06934 1.999201  120.5918       16.13801 17.81210      77.0   139.4745       22.88745 101.9218       22.75827 31.02736 2.666054 26.29294 3.161401 4.734411       4.135492 0.05 
1 1 1 -23 16 9  o 29.56575 1.637214  123.9538       13.47120 13.60680      -74.3  114.2506       22.68816 129.2373       16.74176 27.91669 2.953613 30.08160 2.003418 -2.164913      3.568965 0.04 
1 1 1 -23 16 10 o 15.81616 2.406791  36.66270       10.30036 22.69316      105.9  24.92669       18.76128 41.72663       12.32384 12.97761 4.371390 16.79441 2.719363 -3.816799      5.148202 0.04 
1 1 1 -23 16 11 o 9.440760 3.050243  12.83395       9.166586 4.483138      -23.1  24.62866       17.30002 8.230000       10.80857 12.78796 4.194536 8.587068 3.263373 4.200891       5.314483 0.00 
1 1 1 -23 16 12 o 31.35674 1.602530  139.7122       13.99282 15.10169      -122.5 152.6445       24.16600 133.1895       17.16265 32.29098 2.703421 30.45962 2.028292 1.831360       3.379712 0.06 
1 1 1 -23 16 13 o 13.40228 3.266572  27.74803       12.11844 4.278682      -18.6  24.33544       17.90632 30.63191       16.46089 12.65067 4.270638 13.91048 4.013814 -1.259806      5.860806 0.01 
1 1 1 -23 16 14 o 12.94011 2.024904  24.58462       7.080862 26.73251      119.1  76.59887       45.33426 23.28395       7.168847 19.92417 6.794449 12.55822 2.118498 7.365953       7.117063 0.04 
1 1 1 -23 16 15 o 18.40815 1.611217  48.66115       8.203116 11.84807      -76.7  30.32606       20.40914 52.19392       8.958606 13.63891 4.558948 19.04001 1.702008 -5.401109      4.866296 0.03 
1 1 1 -23 16 16 o 18.64002 1.609276  50.02299       8.298850 13.29986      43.7   43.04576       20.16598 51.44554       9.105633 15.90689 4.392853 18.85539 1.748391 -2.948503      4.728005 0.04 
1 1 1 -23 16 17 o 16.36598 1.819842  39.14195       8.180658 4.277500      106.2  74.61276       27.74774 35.76532       8.561185 20.33423 4.934775 15.55841 2.016927 4.775820       5.331041 0.01 
1 1 1 -23 16 18 o 10.82096 3.393271  18.93457       11.41382 2.552746      -154.7 32.69355       22.78629 14.32601       13.18753 13.47803 4.802416 9.861897 3.633497 3.616134       6.022084 0.00 
1 1 1 -23 16 19 o 10.10627 3.336406  16.46089       10.93890 10.28203      -26.1  28.11158       21.19872 12.23278       12.77046 12.52567 4.608184 9.301826 3.544301 3.223843       5.813556 0.02 
1 1 1 -23 16 20 o 10.36462 2.570695  17.14006       7.407722 13.90309      162.5  10.83101       19.86816 18.15870       7.983371 9.777236 4.158425 10.62164 2.688282 -0.8444090     4.951703 0.03 
1 1 1 -23 16 21 o 14.07336 2.426244  31.24645       9.195459 10.96982      -22.5  4.462842       20.09489 38.34039       10.34177 8.878961 3.966703 15.59825 2.454030 -6.719292      4.664439 0.03 
1 1 1 -23 16 22 o 21.85231 1.810548  71.77446       10.95483 11.31212      171.2  47.11223       21.45857 80.46758       12.74009 14.66636 4.659722 22.96472 2.005749 -8.298355      5.073070 0.05 
1 1 1 -23 16 23 o 12.99921 2.961780  29.47472       10.51599 7.305227      -35.2  26.94615       26.77596 29.93587       11.43478 10.87960 4.728909 12.88578 3.192677 -2.006182      5.705766 0.02 
1 1 1 -23 16 24 o 8.297428 3.223325  11.72843       10.70643 8.454292      -131.3 -22.13366      24.93478 19.38257       11.85487 7.150115 3.521725 9.944814 3.470793 -2.794699      4.944588 0.02 
1 1 1 -23 16 25 o 12.52263 3.448826  31.68450       12.44899 11.26188      154.5  42.22391       15.69284 13.79200       20.44696 13.90200 3.888731 8.781421 3.955869 5.120575       5.547173 0.04 
1 1 1 -23 16 26 o 15.77112 3.034515  46.86467       12.88563 9.816520      -27.0  79.18562       15.22967 -34.56593      24.17366 21.22717 2.623751 6.236952 3.133361 14.99021       4.086811 0.04 
1 1 1 -23 16 27 o 10.30977 3.562317  25.07467       12.47334 2.063220      -31.3  31.56089       14.38951 5.469438       25.01705 11.19021 3.827646 7.757989 3.755758 3.432225       5.362517 0.01 
1 1 1 -23 17 1  o 25.18950 2.374315  91.71286       16.51259 35.92899      -106.7 85.11038       21.66178 100.8714       25.51257 23.87445 3.338666 25.88251 3.627524 -2.008064      4.930073 0.07 
1 1 1 -23 17 2  o 14.29753 3.049749  30.79778       11.81070 22.00181      57.4   32.35744       18.73626 29.76939       15.21413 14.45253 4.313198 13.90743 3.805683 0.5451040      5.752121 0.03 
1 1 1 -23 17 3  o 41.05885 1.544770  238.3793       17.68912 8.634931      -125.3 243.3688       27.67607 234.9334       23.00027 41.13040 2.419093 40.58112 2.035102 0.5492821      3.161273 0.03 
1 1 1 -23 17 4  o 21.99816 2.027593  69.40720       12.32160 7.956139      155.8  66.36584       19.39532 71.46529       15.95491 21.01901 3.420220 22.13309 2.631591 -1.114084      4.315457 0.02 
1 1 1 -23 17 5  o 16.69050 3.041803  41.66235       13.66197 11.38305      -1.5   -1.648852      49.66989 45.20726       14.21007 13.96092 6.236785 17.40576 3.032220 -3.444842      6.934829 0.02 
1 1 1 -23 17 6  o 9.105356 3.173169  11.09478       9.906890 20.24951      -38.5  20.96873       18.19790 6.935890       11.81040 12.21677 4.297504 8.572531 3.369287 3.644242       5.460828 0.02 
1 1 1 -23 17 7  o 19.75619 2.060490  56.20597       11.20627 27.30812      137.0  53.55114       19.38533 57.53844       13.73351 18.63071 3.851521 19.84344 2.534968 -1.212723      4.610887 0.05 
1 1 1 -23 17 8  o 7.696290 2.990527  5.829568       9.217513 6.988002      -23.7  -0.2542375E-01 16.39629 8.534955       11.14544 8.585548 3.716280 8.730078 3.314746 -0.1445293     4.979787 0.00 
1 1 1 -23 17 9  o 7.769304 3.007881  6.109214       9.298891 7.346868      -49.5  -0.6836042     16.93631 9.040654       11.12588 8.616041 3.752792 8.819644 3.320094 -0.2036028     5.010636 0.01 
1 1 1 -23 17 10 o 29.66288 1.966085  126.1497       16.20200 26.45720      102.9  130.6623       22.85615 121.5919       22.97045 29.82046 2.775184 28.69154 2.905538 1.128920       4.017934 0.09 
1 1 1 -23 17 11 o 49.59678 1.722532  350.3441       23.83261 23.65920      -97.3  346.1506       31.71904 355.7808       36.11629 48.91393 2.327687 49.35917 2.628411 -0.4452362     3.510936 0.14 
1 1 1 -23 17 12 o 8.277434 3.027272  8.653866       9.127221 16.34971      91.4   17.05117       17.63440 5.581173       10.66720 11.24417 4.190732 7.945342 3.176515 3.298828       5.258564 0.02 
1 1 1 -23 17 13 o 16.68618 1.599605  39.98527       7.366067 17.78706      84.9   50.00473       19.20861 38.25783       7.975817 17.60288 3.997254 16.26448 1.784458 1.338398       4.377480 0.04 
1 1 1 -23 17 14 o 17.02438 1.635373  41.75125       7.682990 21.22794      -118.3 38.42516       19.91485 42.33285       8.327669 15.11754 4.430271 17.10046 1.768521 -1.982914      4.770217 0.05 
1 1 1 -23 17 15 o 12.12238 2.152461  21.98704       7.023073 3.531415      -63.4  22.17185       22.77467 21.96762       7.382872 12.21502 4.713124 12.07479 2.271796 0.1402330      5.232073 0.01 
1 1 1 -23 17 16 o 5.264787 2.213434  0.9903833      5.522616 17.43972      -78.7  45.66141       40.62500 0.1493182      5.574363 15.30160 6.170737 5.091779 2.185051 10.20982       6.546178 0.01 
1 1 1 -23 17 17 o 24.19196 1.522053  84.32687       10.23540 8.104247      111.1  56.59117       23.85270 90.58659       11.33171 17.53967 4.750962 25.02182 1.629805 -7.482157      5.022739 0.03 
1 1 1 -23 17 18 o 9.313076 2.509937  13.60894       6.677504 11.59752      -88.5  11.57297       19.88703 13.86765       7.089072 10.05221 4.211555 9.379919 2.609960 0.6722860      4.954704 0.02 
1 1 1 -23 17 19 o 6.255382 2.455266  4.196668       6.264445 9.730767      137.8  -0.9056727     18.73915 4.838620       6.646854 8.327691 3.765943 6.525303 2.538386 1.802388       4.541556 0.01 
1 1 1 -23 17 20 f 7.626876 3.573839  -7.970562      19.13825 2.868904      -6.5   -7.970562      19.13825 0.000000       0.000000 7.626876 3.573839 ?        ?        ?              ?        0.00 
1 1 1 -23 17 21 o 11.28382 4.414441  25.67463       20.19469 1.761522      58.2   25.67463       20.19469 0.000000       0.000000 11.28382 4.414441 ?        ?        ?              ?        0.00 
1 1 1 -23 17 22 o 12.87988 3.163753  29.62944       11.30099 2.472596      63.4   13.76069       18.13544 39.70308       14.44941 9.307029 3.966188 14.52906 3.582538 -5.222030      5.344645 0.01 
1 1 1 -23 17 23 f 7.634896 3.245143  7.086421       12.08595 3.185147      -139.6 -8.648953      18.20038 19.49824       16.16440 6.979377 3.332881 9.831704 3.917049 -2.852327      5.143090 0.01 
1 1 1 -23 17 24 o 7.370866 3.600306  -12.54495      24.42266 3.290413      -178.2 -12.54495      24.42266 0.000000       0.000000 7.370866 3.600306 ?        ?        ?              ?        0.01 
1 1 1 -23 17 25 o 8.259219 3.945229  6.176034       25.54309 4.275848      67.2   6.176034       25.54309 0.000000       0.000000 8.259219 3.945229 ?        ?        ?              ?        0.01 
1 1 1 -23 17 26 o 9.789088 4.022998  26.54276       17.66083 7.708802      -32.9  24.42532       27.57387 28.01559       22.99691 9.028748 4.249284 9.490464 4.241434 -0.4617167     6.003847 0.02 
1 1 1 -23 17 27 o 6.564439 3.172279  -4.006445      17.64939 4.844289      -167.6 -31.56767      25.33032 21.99997       24.60547 6.204653 3.128757 8.619265 4.043146 -2.414612      5.112353 0.01 
1 1 1 -23 18 1  o 27.51855 2.173401  109.1077       16.57442 38.04917      -31.0  117.4220       21.41565 96.68913       26.17319 28.30616 2.742253 25.09941 3.855456 3.206743       4.731225 0.09 
1 1 1 -23 18 2  o 14.73607 2.809150  32.56274       11.14353 19.99806      -121.9 32.00963       17.23441 32.96011       14.60794 14.28144 4.102787 14.58057 3.606218 -0.2991285     5.462387 0.03 
1 1 1 -23 18 3  o 34.37883 1.623283  167.8437       15.54776 8.563934      127.8  182.8086       24.27162 157.4300       20.24720 35.51379 2.461423 33.06555 2.204274 2.448246       3.304153 0.03 
1 1 1 -23 18 4  o 30.41519 1.738772  131.7762       14.71400 3.833696      -57.9  116.1874       24.42736 140.6533       18.43336 27.92218 3.188318 31.28086 2.121744 -3.358679      3.829774 0.01 
1 1 1 -23 18 5  o 17.53444 2.332113  44.94212       11.14187 7.217623      49.7   45.19960       17.30035 44.75963       14.56447 17.05411 3.734586 17.20430 3.145921 -0.1501961     4.883027 0.01 
1 1 1 -23 18 6  o 36.04239 1.536825  184.2220       15.44013 20.64282      154.3  206.8489       24.84340 169.9816       19.70872 37.81893 2.363016 34.41410 2.059217 3.404831       3.134361 0.08 
1 1 1 -23 18 7  o 62.16559 1.717568  549.6158       29.80290 18.11145      -80.0  741.3533       82.15057 520.5562       31.98170 69.14086 4.273590 60.38004 1.898179 8.760826       4.676179 0.13 
1 1 1 -23 18 8  o 35.07890 1.545443  174.7448       15.10924 5.194218      39.4   163.6148       25.05536 181.1051       18.94064 33.38309 2.709630 35.55993 1.913486 -2.176846      3.317156 0.02 
1 1 1 -23 18 9  o 18.39331 2.153110  49.28013       10.85548 10.24302      107.9  61.79852       20.14649 44.15866       12.88612 19.88537 3.764027 17.16685 2.781832 2.718519       4.680437 0.02 
1 1 1 -23 18 10 o 8.777364 3.313691  9.216722       11.10088 24.78533      -15.0  1.262801       16.64326 15.59095       14.89916 8.689986 3.752789 10.64487 3.871662 -1.954884      5.391957 0.03 
1 1 1 -23 18 11 f 12.05674 3.544022  22.80175       12.72759 20.34224      156.7  15.41660       18.56394 29.35240       17.48367 11.01422 4.253747 13.49325 4.194944 -2.479029      5.974271 0.03 
1 1 1 -23 18 12 o 25.45706 1.776155  93.29196       12.55357 20.89256      85.8   93.37339       22.37004 93.25453       15.16689 24.58722 3.342973 25.27071 2.169133 -0.6834831     3.985048 0.07 
1 1 1 -23 18 13 o 31.87475 1.281033  144.2708       11.38498 14.89024      -110.1 142.6426       24.86207 144.7028       12.80663 30.66579 2.937712 31.85343 1.442769 -1.187639      3.272879 0.07 
1 1 1 -23 18 14 o 15.92253 1.752502  36.89994       7.667410 6.994052      67.9   50.83675       22.34531 35.04003       8.163012 17.03166 4.592001 15.44475 1.934012 1.586910       4.982658 0.02 
1 1 1 -23 18 15 o 4.210161 1.923138  -2.961151      5.041479 19.46997      -106.0 7.226427       19.98634 -3.653415      5.209953 9.754521 4.160485 4.174201 1.924438 5.580320       4.584005 0.01 
1 1 1 -23 18 16 o 7.466891 2.539987  8.038444       6.334910 19.33326      74.1   11.38034       20.42217 7.682641       6.663612 10.21450 4.272885 7.406075 2.600901 2.808426       5.002223 0.02 
1 1 1 -23 18 17 o 12.18109 2.360070  22.92651       7.741840 17.12288      -74.9  36.99128       39.51361 22.36504       7.894856 13.67629 5.842035 11.99053 2.439759 1.685763       6.331019 0.04 
1 1 1 -23 18 18 o 7.133354 2.698677  6.569860       7.371562 6.428509      16.0   -7.611222      19.30394 8.990828       7.976011 7.808685 3.635966 7.873493 2.837025 -0.6480789E-01 4.611828 0.01 
1 1 1 -23 18 19 o 14.36998 2.727307  33.42191       10.54925 8.735897      -177.7 13.29171       20.65689 40.52426       12.26992 9.930252 4.232391 15.72251 2.900062 -5.792259      5.130643 0.03 
1 1 1 -23 18 20 o 18.01258 2.470513  51.64525       12.10572 9.641667      85.6   22.09889       20.57921 67.27943       14.96974 10.78512 4.376528 20.35834 2.698222 -9.573218      5.141439 0.04 
1 1 1 -23 18 21 o 12.09003 3.579756  27.80963       12.94643 10.73082      -102.6 7.655115       18.07524 49.04161       18.55210 8.607703 3.808494 15.44457 4.192695 -6.836869      5.664213 0.03 
1 1 1 -23 18 22 o 8.122815 3.420886  9.198144       13.22723 9.430060      61.5   -6.071000      22.63997 17.11109       16.29813 7.804348 3.724179 9.505263 3.880713 -1.700915      5.378610 0.02 
1 1 1 -23 18 23 o 7.571209 3.360588  5.790648       14.18454 6.272515      -59.6  1.940276       26.38236 7.356242       16.82293 8.377887 4.003990 8.028397 3.604799 0.3494902      5.387626 0.01 
1 1 1 -23 18 24 o 7.512007 3.397716  5.602200       15.26227 5.610581      -173.3 12.86005       27.14117 2.245831       18.45692 8.804024 4.165369 7.524801 3.520718 1.279223       5.453967 0.01 
1 1 1 -23 18 25 f 5.402094 2.544440  -4.245824      9.921456 6.155345      96.8   -6.058471      11.53758 0.8990962      19.43782 5.596431 2.667237 7.291557 3.471436 -1.695126      4.377787 0.01 
1 1 1 -23 18 26 o 6.608420 2.949420  4.674241       11.08079 3.764820      -117.8 -2.578616      12.55817 30.17358       23.54704 6.017800 2.843013 9.420238 4.244275 -3.402439      5.108482 0.01 
1 1 1 -23 19 1  o 21.64160 2.124357  67.87404       12.67948 16.40223      148.0  45.54342       18.40169 88.05967       17.49559 16.94200 3.959192 24.47172 2.598577 -7.529716      4.735800 0.03 
1 1 1 -23 19 2  o 22.68949 1.976953  74.19424       12.40733 10.45092      72.9   81.95525       18.79111 68.19543       16.52058 23.44464 2.932764 21.40560 2.831801 2.039042       4.076788 0.02 
1 1 1 -23 19 3  o 28.38819 2.232083  116.7563       17.56119 7.379272      -50.8  101.2534       23.18194 137.6335       26.90168 25.89714 3.277228 30.27079 3.230743 -4.373650      4.601948 0.02 
1 1 1 -23 19 4  o 25.47368 1.792176  92.95028       12.67368 23.71633      168.4  100.4826       20.49256 88.28484       16.12793 26.00787 2.867759 24.59393 2.376724 1.413940       3.724629 0.06 
1 1 1 -23 19 5  o 15.32628 2.556506  35.02182       10.56161 5.891649      13.8   37.01455       16.93595 33.75364       13.51060 15.23061 3.947817 14.74522 3.355300 0.4853888      5.181052 0.01 
1 1 1 -23 19 6  o 23.78335 1.800696  81.19820       11.87641 12.34163      -156.2 78.28140       19.15664 83.01920       15.13630 22.77477 3.090261 23.85200 2.299834 -1.077225      3.852135 0.03 
1 1 1 -23 19 7  o 30.54359 1.622912  133.1092       13.79953 15.57190      -3.9   114.1412       22.18661 145.0767       17.62309 27.63722 2.917300 31.72219 1.998578 -4.084967      3.536234 0.06 
1 1 1 -23 19 8  o 6.898706 3.146493  -6.581751      13.43020 21.00752      -9.2   5.125689       50.70420 -7.465096      13.92766 13.68771 6.191805 6.946095 3.181758 6.741615       6.961468 0.01 
1 1 1 -23 19 9  o 31.66693 1.588808  143.1978       14.01195 13.86306      169.3  151.7017       24.04775 138.8266       17.24108 31.94306 2.720415 30.98166 2.002541 0.9614010      3.377992 0.06 
1 1 1 -23 19 10 o 5.820929 2.598790  -2.619710      8.610077 29.30175      38.7   -4.604929      17.16283 -1.952054      9.953166 8.048441 3.625100 6.386702 2.825952 1.661739       4.596450 0.02 
1 1 1 -23 19 11 f 9.478706 3.029108  13.56118       9.057332 2.739617      93.9   0.4796994      18.02156 17.98211       10.47661 8.761936 3.842464 10.73683 3.230170 -1.974895      5.019814 0.00 
1 1 1 -23 19 12 o 12.20982 2.895375  23.30559       9.726263 6.787553      -92.8  4.900012       18.15528 30.71439       11.51867 9.270728 3.960048 13.99290 3.033949 -4.722176      4.988670 0.01 
1 1 1 -23 19 13 o 9.064494 2.428807  12.61049       6.274963 10.59099      -49.5  2.686131       19.29720 13.78396       6.635581 9.152900 3.995893 9.459987 2.480578 -0.3070869     4.703236 0.01 
1 1 1 -23 19 14 o 8.034726 2.498980  9.740814       6.203769 14.93720      137.4  7.676175       19.12777 9.983530       6.558291 9.634250 4.088230 8.141027 2.574776 1.493222       4.831469 0.02 
1 1 1 -23 19 15 o 4.303760 1.975428  -3.365316      5.405819 9.423298      -62.1  -50.41576      19.23407 0.6700292      5.632870 5.534180 2.782271 5.207061 2.214405 0.3271184      3.555928 0.01 
1 1 1 -23 19 16 o 8.310559 2.631660  10.67353       6.849375 15.69079      -143.2 -7.323801      18.94451 13.37987       7.346333 7.845949 3.635682 9.189987 2.690112 -1.344038      4.522708 0.02 
1 1 1 -23 19 17 o 11.36738 2.367362  20.27121       7.274013 8.195177      86.0   31.06681       18.80018 18.37057       7.888386 12.77430 4.374960 10.67690 2.655484 2.097404       5.117800 0.02 
1 1 1 -23 19 18 o 6.343655 2.725590  1.709452       8.693307 4.670315      106.3  -75.54852      41.29649 5.291834       8.892573 7.981035 4.020771 7.082883 2.875921 0.8981514      4.943432 0.01 
1 1 1 -23 19 19 o 17.16499 2.172276  45.72758       10.18472 8.464524      106.6  26.37904       20.41281 52.14066       11.75200 11.37399 4.441561 18.17613 2.370630 -6.802138      5.034615 0.03 
1 1 1 -23 19 20 o 19.08255 2.058285  56.39071       10.80030 17.37015      -66.3  36.77977       19.78755 64.71207       12.88961 12.81787 4.483383 20.18802 2.327833 -7.370153      5.051686 0.07 
1 1 1 -23 19 21 o 11.35289 3.162986  23.67132       10.40435 5.392385      85.3   14.12047       22.63181 26.23077       11.71578 9.394156 4.202350 11.75053 3.384902 -2.356369      5.396045 0.02 
1 1 1 -23 19 22 o 9.742012 3.821683  20.06903       15.17021 8.236943      79.8   10.60277       30.14474 23.27949       17.55519 9.120155 4.336626 10.13583 4.067251 -1.015670      5.945490 0.02 
1 1 1 -23 19 23 o 8.881004 3.709350  16.02868       15.35523 7.651791      -102.0 9.791135       29.09647 18.43644       18.07754 8.747519 4.187199 9.195215 3.940223 -0.4476957     5.749608 0.02 
1 1 1 -23 19 24 o 7.541731 3.406549  7.358077       15.28074 3.251349      119.7  10.50155       28.11696 6.040444       18.20374 8.413102 4.050192 7.639893 3.548350 0.7732096      5.384686 0.01 
1 1 1 -23 19 25 o 7.055860 3.147755  6.543326       12.60688 4.805148      74.9   6.543326       12.60688 0.000000       0.000000 7.055860 3.147755 ?        ?        ?              ?        0.01 
1 1 1 -23 20 1  f 23.22768 2.060758  78.30405       13.23481 26.85271      -161.9 93.46169       22.02204 69.73425       16.55874 24.73834 3.265927 21.56470 2.815529 3.173635       4.312016 0.06 
1 1 1 -23 20 2  o 23.68610 1.885918  80.91055       12.37738 4.774672      -51.3  89.78001       19.41767 74.84031       16.06390 24.46113 2.897451 22.45741 2.608729 2.003725       3.898806 0.01 
1 1 1 -23 20 3  o 9.854702 3.090552  14.58467       9.467952 8.263799      128.0  18.43271       14.51967 11.73807       12.48819 11.14266 3.843735 9.518021 3.530594 1.624644       5.219137 0.01 
1 1 1 -23 20 4  o 11.81988 3.468732  21.84261       12.20103 7.544683      -117.2 10.60895       15.38712 40.86801       20.02459 9.765980 3.843523 15.70996 4.392160 -5.943984      5.836415 0.01 
1 1 1 -23 20 5  o 10.48862 3.044250  16.89551       9.443392 1.836804      -82.1  3.602669       14.81402 25.99473       12.25649 8.547652 3.611115 12.85250 3.371843 -4.304844      4.940595 0.00 
1 1 1 -23 20 6  o 10.22825 3.017147  16.03034       9.210973 21.80263      -3.1   -1.051839      14.81686 26.78991       11.75932 7.909051 3.475776 13.07228 3.236954 -5.163230      4.749619 0.03 
1 1 1 -23 20 7  o 16.25855 2.696363  39.98201       11.81927 9.234505      -157.3 43.81310       16.47752 35.92183       16.96300 16.55445 3.659973 14.81186 4.004113 1.742585       5.424788 0.02 
1 1 1 -23 20 8  o 33.02871 1.552555  155.8905       14.28671 3.565303      -48.6  142.9423       23.04106 163.9781       18.20986 30.93767 2.692446 33.66432 1.944365 -2.726650      3.321117 0.02 
1 1 1 -23 20 9  o 23.57188 1.792365  80.31562       11.71557 12.57994      125.4  53.47909       20.18794 93.94292       14.38579 17.94682 4.114247 25.37792 2.046264 -7.431101      4.595022 0.04 
1 1 1 -23 20 10 o 12.49354 3.059755  24.63605       10.59387 10.81394      -75.1  33.01906       41.77053 24.05976       10.95195 14.43792 6.079703 12.30871 3.166621 2.129215       6.854945 0.02 
1 1 1 -23 20 11 o 3.635932 1.731347  -5.915896      4.839520 0.3311485     -59.7  -9.720475      19.34350 -5.661850      4.998486 7.940641 3.677543 3.756257 1.780228 4.184384       4.085772 0.00 
1 1 1 -23 20 12 o 7.135907 2.480996  7.078986       6.054386 9.519217      -38.7  25.78753       18.66140 4.878120       6.400604 12.37995 4.352134 6.557749 2.506656 5.822200       5.022389 0.01 
1 1 1 -23 20 13 o 9.563746 2.418932  14.19782       6.466773 4.417544      158.0  14.92628       19.13755 14.10392       6.870933 10.54215 4.240942 9.506311 2.539005 1.035839       4.942888 0.01 
1 1 1 -23 20 14 o 7.172410 3.071867  2.238017       10.97729 5.796201      37.0   -14.50243      17.83492 12.44755       13.92807 7.063758 3.352132 9.470212 3.677129 -2.406454      4.975748 0.01 
1 1 1 -23 20 15 o 7.133505 2.518851  7.225520       6.256059 18.29201      156.3  9.671554       18.08376 6.892978       6.667771 9.453898 3.991665 7.104039 2.589109 2.349860       4.757823 0.02 
1 1 1 -23 20 16 o 4.291593 2.000821  -4.593618      5.874903 5.703901      -55.1  4.528564       17.71809 -5.720423      6.227185 8.647899 3.800656 4.290155 2.019190 4.357743       4.303732 0.00 
1 1 1 -23 20 17 o 4.744399 2.173584  -3.262041      6.503195 10.94479      -136.0 15.51800       18.91773 -5.778723      6.925241 10.00017 4.141987 4.557592 2.140131 5.442577       4.662212 0.01 
1 1 1 -23 20 18 o 7.716049 2.971677  8.504105       9.041905 0.7173350     143.6  14.20654       17.10971 6.294437       10.65064 9.509780 3.938999 7.518240 3.110361 1.991540       5.018970 0.00 
1 1 1 -23 20 19 o 10.13928 3.036010  18.13284       9.271285 2.156902      -8.0   19.97112       17.98419 17.46745       10.81988 10.19535 4.107746 9.827869 3.319711 0.3674803      5.281483 0.00 
1 1 1 -23 20 20 o 21.42005 2.453665  74.87536       14.41936 14.83495      3.2    0.000000       0.000000 74.87536       14.41936 ?        ?        21.42005 2.453665 ?              ?        0.08 
1 1 1 -23 20 21 o 6.080800 2.918339  -10.00635      14.34028 15.02030      147.3  -27.57635      31.83164 -5.532459      16.06260 7.591974 3.780779 6.755256 3.198529 0.8367186      4.952260 0.02 
1 1 1 -23 20 22 o 7.377645 3.342395  4.312534       14.84148 6.388182      -13.3  -2.003296      29.98854 6.361278       17.07985 8.239859 4.017036 7.826316 3.561355 0.4135427      5.368410 0.01 
1 1 1 -23 20 23 o 7.977503 3.538432  10.69006       15.69802 3.523135      -114.7 29.77253       28.92794 2.725171       18.68917 9.630847 4.473054 7.437750 3.499827 2.193097       5.679524 0.01 
1 1 1 -23 20 24 o 6.603444 3.323635  -30.24996      27.86259 4.594336      113.9  -30.24996      27.86259 0.000000       0.000000 6.603444 3.323635 ?        ?        ?              ?        0.01 
1 1 1 -23 21 1  o 11.37142 3.139651  20.27958       10.30247 5.325329      39.2   19.25923       15.24493 21.13729       13.97726 11.25264 3.935297 11.58796 3.768312 -0.3353214     5.448555 0.01 
1 1 1 -23 21 2  o 8.318135 3.077394  8.860570       9.476623 7.789997      25.3   26.59404       14.10729 -5.722243      12.79285 12.83519 3.719488 6.762661 3.079218 6.072526       4.828682 0.01 
1 1 1 -23 21 3  o 9.958676 3.022703  15.23224       9.145315 18.09671      -145.6 12.25048       13.63698 17.66930       12.32862 9.700734 3.670410 10.72406 3.542077 -1.023324      5.100806 0.02 
1 1 1 -23 21 4  o 17.78892 2.234333  46.80748       10.86038 30.88305      38.1   43.31305       16.26384 49.61963       14.58995 16.39549 3.644885 17.93756 3.018311 -1.542074      4.732377 0.07 
1 1 1 -23 21 5  o 12.70573 3.843449  26.28844       14.80339 18.87884      -115.3 26.28844       14.80339 0.000000       0.000000 12.70573 3.843449 ?        ?        ?              ?        0.03 
1 1 1 -23 21 6  o 13.44065 2.642442  27.67892       9.568980 8.253378      110.2  22.66199       14.91464 31.18880       12.47498 11.88499 3.894428 14.01277 3.249664 -2.127786      5.072167 0.01 
1 1 1 -23 21 7  o 14.38275 2.471028  31.33709       9.571870 9.025410      -172.2 34.21329       15.38235 29.51966       12.22760 14.40319 3.776823 13.59979 3.260422 0.8033981      4.989463 0.02 
1 1 1 -23 21 8  o 34.94295 1.506395  174.8612       14.67196 14.94649      -100.8 166.2001       23.36776 180.4977       18.85088 33.33408 2.527946 35.23370 1.922254 -1.899624      3.175779 0.07 
1 1 1 -23 21 9  o 11.50735 2.888177  20.90335       9.269978 10.20695      -17.1  19.39035       16.01811 21.66524       11.36685 11.14749 4.019976 11.58244 3.333385 -0.4349470     5.222228 0.02 
1 1 1 -23 21 10 o 15.13803 1.801404  33.62983       7.469619 6.778953      -61.1  27.27929       19.00377 34.79024       8.123452 12.61788 4.395005 15.34392 1.938088 -2.726045      4.803359 0.02 
1 1 1 -23 21 11 o 2.967774 1.469164  -10.14316      4.535785 11.62398      -87.8  -9.814051      40.99094 -10.14724      4.563811 10.89713 5.144617 2.982311 1.475881 7.914818       5.352131 0.00 
1 1 1 -23 21 12 o 20.40648 1.564397  60.41416       8.851186 15.46496      92.1   32.26994       20.19389 67.10689       9.847521 13.25437 4.534370 21.46646 1.654696 -8.212087      4.826855 0.05 
1 1 1 -23 21 13 o 7.002558 2.853326  4.504055       8.789906 6.216242      144.4  9.302916       18.26031 3.056726       10.02819 9.463758 4.004211 7.035688 2.971661 2.428069       4.986429 0.01 
1 1 1 -23 21 14 o 19.21072 1.626675  54.08856       8.648829 5.797198      -38.8  25.01751       20.65705 60.26789       9.523769 11.72236 4.497560 20.24229 1.699668 -8.519931      4.808006 0.02 
1 1 1 -23 21 15 o 11.16263 4.354890  22.68866       19.60885 8.257728      147.0  22.68866       19.60885 0.000000       0.000000 11.16263 4.354890 ?        ?        ?              ?        0.02 
1 1 1 -23 21 16 o 12.83389 2.576170  26.66271       8.915937 9.321075      151.4  21.19126       18.33730 28.35667       10.20320 10.72512 4.203390 13.03007 2.879487 -2.304954      5.095089 0.02 
1 1 1 -23 21 17 o 10.90770 3.208329  21.11486       10.42782 3.955061      4.5    18.45211       17.76088 22.51560       12.88183 10.12561 4.081275 10.98571 3.620330 -0.8601007     5.455602 0.01 
1 1 1 -23 21 18 f 10.69916 3.122051  20.50981       9.908465 1.104391      -116.6 -3.714406      21.21629 27.26719       11.20555 7.945188 3.735587 12.28432 3.224653 -4.339132      4.934875 0.00 
1 1 1 -23 21 19 o 6.183182 2.705332  1.679426       8.887663 13.19153      -14.0  7.966886       17.23216 -0.5992380     10.37390 8.348339 3.704872 6.208095 2.805232 2.140244       4.647086 0.02 
1 1 1 -23 21 20 o 12.68975 3.909094  34.88261       15.22249 5.837711      155.3  25.32289       30.75571 37.98433       17.51881 10.08575 4.659074 12.74541 4.222828 -2.659665      6.288024 0.02 
1 1 1 -23 21 21 o 7.829622 3.476155  7.899607       15.18636 3.118044      -166.5 -53.96869      30.70238 27.93921       17.47361 6.576238 3.330990 10.64364 4.122527 -4.067406      5.300068 0.01 
1 1 1 -23 21 22 o 8.792638 3.754102  16.99291       16.30258 11.16697      -38.5  -37.29683      30.30988 39.09197       19.33803 6.793107 3.425117 11.72495 4.384782 -4.931841      5.563969 0.03 
1 1 1 -23 21 23 o 8.089560 3.960959  6.305895       30.09686 7.216086      128.4  6.305895       30.09686 0.000000       0.000000 8.089560 3.960959 ?        ?        ?              ?        0.02 
1 1 1 -23 22 1  o 23.83229 1.863594  82.56576       12.31014 17.92988      75.0   68.95727       17.07903 97.27981       17.75923 21.14531 2.972919 25.47953 2.528022 -4.334227      3.902453 0.05 
1 1 1 -23 22 2  o 21.33394 1.969825  66.60205       11.60860 15.25300      -138.1 62.53139       16.51853 70.57419       16.31740 20.06347 3.042118 21.50374 2.781042 -1.440275      4.121732 0.04 
1 1 1 -23 22 3  o 14.27611 3.213522  32.55688       12.50737 7.946666      9.7    41.76558       31.03864 30.77172       13.66602 14.95051 5.562207 13.71122 3.542375 1.239290       6.594435 0.01 
1 1 1 -23 22 4  o 8.213002 3.163850  8.097441       10.25096 3.164020      93.2   -3.811146      13.59054 23.81421       15.61307 7.137193 3.219255 12.03036 3.986554 -4.893164      5.124082 0.00 
1 1 1 -23 22 5  o 7.934631 3.022502  7.717325       9.285413 16.91247      -167.7 -11.07040      14.39336 21.11012       12.15236 6.595231 3.093266 11.41511 3.488329 -4.819879      4.662267 0.02 
1 1 1 -23 22 6  o 15.14201 2.452910  34.88107       10.02239 12.90044      -86.5  34.92368       15.79072 34.85232       12.96964 14.38180 3.852613 14.71797 3.241807 -0.3361645     5.035071 0.03 
1 1 1 -23 22 7  o 7.746315 3.152258  5.502995       10.71141 10.16311      57.4   -7.190228      13.81223 24.65449       16.96599 6.786244 3.130376 12.10878 4.155785 -5.322539      5.202865 0.01 
1 1 1 -23 22 8  o 12.47375 2.920231  24.81845       9.996488 10.94551      -152.8 4.524127       17.84339 34.10179       12.06819 8.978740 3.881635 14.59751 3.057178 -5.618773      4.940995 0.02 
1 1 1 -23 22 9  o 8.773723 2.433176  11.95615       6.172473 15.73772      20.6   39.30702       16.10414 7.246173       6.682841 15.13799 3.810846 7.261294 2.599269 7.876693       4.612889 0.02 
1 1 1 -23 22 10 o 4.287697 1.970116  -3.381475      5.396121 8.453803      -177.9 19.62012       15.97981 -6.341934      5.732872 10.93781 4.004746 4.006133 1.900948 6.931680       4.433012 0.00 
1 1 1 -23 22 11 o 13.35086 2.042699  26.92366       7.377563 7.450905      39.3   8.361658       17.81314 30.76687       8.105412 9.273641 3.940616 14.26078 2.096887 -4.987136      4.463787 0.02 
1 1 1 -23 22 12 o 15.36110 1.907258  35.31911       8.009702 1.797212      -96.9  26.38114       20.12429 37.00152       8.731059 11.94284 4.471652 15.65167 2.045521 -3.708826      4.917298 0.00 
1 1 1 -23 22 13 o 13.01315 2.587409  27.07836       9.075826 0.8068598     37.9   -13.83783      33.10818 30.40284       9.437335 9.263654 4.442828 13.84220 2.533581 -4.578549      5.114465 0.00 
1 1 1 -23 22 14 o 12.84921 2.304536  25.91969       7.969200 4.692570      16.2   7.008862       18.48476 30.23703       8.832160 8.907392 3.899284 13.86119 2.365455 -4.953797      4.560678 0.01 
1 1 1 -23 22 15 o 21.61653 1.869765  70.36578       11.18142 8.908698      56.7   24.13700       19.20681 94.06506       13.75202 11.11246 4.317165 24.89091 1.994163 -13.77845      4.755481 0.04 
1 1 1 -23 22 16 o 15.50537 2.421986  38.54496       10.14922 2.840202      -130.1 -6.956093      18.21590 59.02861       12.22204 7.325087 3.449420 19.34207 2.307105 -12.01698      4.149848 0.01 
1 1 1 -23 22 17 o 8.258060 3.854913  0.7474644E-01  21.91888 8.887067      142.4  0.7474644E-01  21.91888 0.000000       0.000000 8.258060 3.854913 ?        ?        ?              ?        0.02 
1 1 1 -23 22 18 o 6.312941 2.729192  2.620840       8.821095 5.431833      -17.0  8.165917       16.76901 0.4994178      10.37211 8.292664 3.668741 6.341896 2.840341 1.950768       4.639741 0.01 
1 1 1 -23 22 19 o 7.018077 3.179723  1.830577       13.43489 3.062834      -35.9  -14.44512      27.98095 6.706936       15.31583 7.725294 3.790135 7.838799 3.484968 -0.1135044     5.148798 0.00 
1 1 1 -23 22 20 o 6.446105 3.015409  -2.744562      13.52775 10.27599      -115.3 -16.24026      28.62709 1.135520       15.34970 7.523728 3.718415 7.106922 3.285996 0.4168067      4.962295 0.01 
1 1 1 -23 22 21 o 9.517682 3.824312  21.72678       15.54257 9.603873      63.7   26.35414       29.21038 19.89928       18.35691 9.416448 4.413309 9.114075 3.938612 0.3023729      5.915231 0.03 
1 1 1 -23 22 22 o 7.221461 3.312893  5.298760       15.17638 4.235197      -109.0 10.80138       30.15221 3.431767       17.56329 8.318379 4.049200 7.265522 3.410599 1.052857       5.294167 0.01 
1 1 1 -23 23 1  o 17.11940 2.383480  44.30598       11.09144 11.40276      -99.0  53.35361       15.62070 35.10624       15.75146 18.32272 3.165861 14.38663 3.845107 3.936090       4.980715 0.02 
1 1 1 -23 23 2  o 23.72152 2.100577  83.24458       13.77794 12.95131      -52.0  75.70638       16.97547 97.79675       23.58588 22.14467 2.806683 24.56217 3.538945 -2.417492      4.516813 0.04 
1 1 1 -23 23 3  o 7.660836 3.019166  6.442138       9.506045 4.770214      157.5  6.056018       13.79228 6.791536       13.12005 8.468008 3.524508 8.457852 3.470764 0.1015568E-01  4.946550 0.00 
1 1 1 -23 23 4  o 9.244408 3.452903  12.06240       11.98440 2.826109      149.5  23.54685       29.04276 9.705544       13.15678 12.37470 5.129382 8.951017 3.544306 3.423686       6.234795 0.00 
1 1 1 -23 23 5  o 25.80924 1.750688  97.07445       12.54923 15.28740      128.3  101.5274       18.76610 93.47236       16.87821 25.73425 2.647809 24.82966 2.465552 0.9045906      3.617988 0.05 
1 1 1 -23 23 6  o 22.43550 2.085893  74.88460       12.92514 25.07981      -19.8  97.05197       21.66049 62.62690       16.10704 24.59051 3.230832 19.88529 2.991772 4.705217       4.403291 0.08 
1 1 1 -23 23 7  o 9.165530 3.133334  13.01374       9.642346 10.44760      153.3  -2.497407      14.80310 24.44510       12.70808 7.459095 3.362543 12.01356 3.543954 -4.554461      4.885315 0.01 
1 1 1 -23 23 8  o 18.28788 2.744599  52.56036       13.59099 11.77815      113.9  41.90748       17.28740 69.80026       21.99193 15.35127 3.993328 19.87634 4.096464 -4.525073      5.720812 0.03 
1 1 1 -23 23 9  o 21.57967 1.580750  67.85706       9.464449 9.165218      -97.5  49.97239       18.15621 74.53018       11.09046 16.78304 3.939961 22.49956 1.778730 -5.716528      4.322866 0.03 
1 1 1 -23 23 10 o 12.79499 2.239711  25.27061       7.714972 5.434756      -87.4  2.229312       16.14112 32.09317       8.783220 8.160834 3.605418 14.44681 2.249252 -6.285972      4.249491 0.01 
1 1 1 -23 23 11 o 10.40289 2.614085  17.49278       7.587501 4.892762      153.6  23.40077       16.71895 15.96037       8.514852 11.34086 4.104650 9.838328 2.900574 1.502534       5.026080 0.01 
1 1 1 -23 23 12 o 7.229225 2.775163  6.854425       7.867767 15.39378      -31.0  -17.00861      16.70695 13.65472       8.918633 6.446352 3.108070 9.117514 3.012708 -2.671162      4.328569 0.02 
1 1 1 -23 23 13 o 13.28897 2.698409  28.90986       9.676212 2.443022      35.5   22.16419       17.77289 31.75171       11.53575 10.87165 4.171627 13.63246 3.099162 -2.760811      5.196852 0.01 
1 1 1 -23 23 14 o 16.88856 2.559716  46.08331       11.69989 6.534657      129.8  7.243568       29.99281 53.05434       12.70655 9.762199 4.541053 18.11382 2.583927 -8.351625      5.224733 0.02 
1 1 1 -23 23 15 o 9.535847 3.092416  16.03666       9.416552 2.682791      45.5   1.785390       17.80308 21.57236       11.09570 7.960064 3.627544 10.82886 3.337698 -2.868795      4.929433 0.01 
1 1 1 -23 23 16 o 19.57623 2.084346  60.00458       11.22503 3.478979      -141.0 35.83255       19.08974 72.77933       13.87776 12.47534 4.400441 21.24103 2.379317 -8.765685      5.002502 0.02 
1 1 1 -23 23 17 o 8.967571 3.508160  14.76151       12.75358 7.826329      12.6   -24.01564      18.09578 53.03293       17.97739 6.014233 2.969412 15.90569 4.038689 -9.891455      5.012825 0.02 
1 1 1 -23 23 18 o 7.385856 3.271251  5.081893       13.36890 0.6887098     -126.9 10.78037       27.38034 3.298087       15.31911 8.989395 4.231874 7.435531 3.379331 1.553864       5.415592 0.00 
1 1 1 -23 23 19 o 6.247543 2.937521  -3.824934      13.12167 8.043454      169.7  38.40447       27.36060 -16.43887      14.95352 10.79217 4.733615 5.665702 2.777838 5.126472       5.488488 0.01 
1 1 1 -23 23 20 o 8.466660 4.059238  10.47481       27.58662 2.987188      -120.8 10.47481       27.58662 0.000000       0.000000 8.466660 4.059238 ?        ?        ?              ?        0.01 
1 1 1 -23 23 21 o 5.518050 2.705445  -14.19770      14.18426 11.14132      22.3   -24.88365      28.72441 -10.75172      16.31176 6.896499 3.457837 6.103426 2.972632 0.7930737      4.559954 0.01 
1 1 1 -23 24 1  o 9.820493 3.510537  14.87272       12.18570 4.462238      -20.8  17.17573       14.09842 8.070477       24.22972 10.42854 3.769975 10.22463 4.470374 0.2039080      5.847817 0.01 
1 1 1 -23 24 2  o 17.00740 2.419754  44.24194       11.17392 8.387094      93.2   37.68454       15.93286 50.58873       15.67491 14.75361 3.831609 17.58921 3.311152 -2.835601      5.064085 0.02 
1 1 1 -23 24 3  o 5.007574 2.382259  -9.739697      9.119073 9.486969      127.7  -18.16428      12.58850 -0.4375913     13.22788 5.419288 2.633047 7.332680 3.250503 -1.913393      4.183145 0.01 
1 1 1 -23 24 4  o 20.02114 2.114057  60.11807       11.64706 5.086178      -2.3   60.58179       17.31673 59.73500       15.73893 19.17129 3.355138 19.31166 3.015578 -0.1403656     4.511170 0.01 
1 1 1 -23 24 5  o 17.25078 2.555165  46.26365       11.94326 13.72338      27.4   37.88884       19.45994 51.32446       15.12741 14.18655 4.428067 17.72964 3.170274 -3.543085      5.445954 0.04 
1 1 1 -23 24 6  o 16.30324 2.970701  42.97146       13.03304 11.99588      -153.9 5.385411       28.29609 53.09240       14.68329 10.19012 4.615987 18.13222 3.003474 -7.942101      5.507104 0.03 
1 1 1 -23 24 7  o 23.91872 1.553508  83.31959       10.32539 5.571182      20.3   29.06579       17.59342 111.8251       12.75264 12.50129 4.233109 27.64608 1.658659 -15.14479      4.546467 0.02 
1 1 1 -23 24 8  o 6.917845 2.663121  5.918385       7.259498 10.53918      148.6  -2.232856      14.47451 8.657814       8.391161 7.285929 3.300832 7.812572 2.894795 -0.5266423     4.390368 0.01 
1 1 1 -23 24 9  o 9.062813 2.768844  13.34519       7.656952 11.62773      -77.9  -3.199709      14.83434 19.35409       8.939922 7.221162 3.298653 10.78981 2.902543 -3.568653      4.393844 0.02 
1 1 1 -23 24 10 o 17.83242 3.722329  56.95982       17.94536 10.66464      59.5   56.95982       17.94536 0.000000       0.000000 17.83242 3.722329 ?        ?        ?              ?        0.04 
1 1 1 -23 24 11 f 10.96749 2.647453  19.79778       8.019252 10.55863      -108.5 18.45615       16.53468 20.21041       9.169927 10.23021 3.996709 10.90882 2.941856 -0.6786098     4.962681 0.02 
1 1 1 -23 24 12 o 4.332758 2.106098  -11.76208      8.078712 2.958367      127.4  -14.94998      15.07378 -10.47738      9.569064 6.118571 2.950587 4.971550 2.385440 1.147021       3.794244 0.00 
1 1 1 -23 24 13 o 7.896484 3.003784  9.491858       9.162780 4.646857      2.1    -10.35259      16.13435 18.93881       11.13212 6.641416 3.162140 10.19625 3.365727 -3.554835      4.618143 0.01 
1 1 1 -23 24 14 o 5.513592 2.537620  -3.426141      9.004676 6.707688      -114.6 4.589057       21.52034 -5.127283      9.914306 8.589049 3.942032 5.576535 2.599655 3.012515       4.722057 0.01 
1 1 1 -23 24 15 o 12.85955 2.902380  28.98716       10.17949 2.588246      -67.3  13.07244       18.05708 36.40106       12.32455 9.030549 3.904422 14.15953 3.191935 -5.128977      5.043110 0.01 
1 1 1 -23 24 16 o 8.240396 3.484252  10.35341       13.81056 5.379920      83.5   37.02947       28.70989 2.322220       15.75290 11.22042 4.886633 7.467620 3.406650 3.752802       5.956882 0.01 
1 1 1 -23 24 17 o 8.388337 4.030648  2.096873       27.54296 9.994104      56.0   2.096873       27.54296 0.000000       0.000000 8.388337 4.030648 ?        ?        ?              ?        0.02 
1 1 1 -23 24 18 o 4.359853 2.194192  -28.80073      12.12863 7.457515      -150.1 -58.74299      26.23687 -20.66317      13.67782 5.884552 2.990863 5.137569 2.544713 0.7469826      3.926936 0.01 
1 1 1 -23 24 19 o 6.888533 3.427655  -21.29338      25.94400 3.428494      -55.1  -21.29338      25.94400 0.000000       0.000000 6.888533 3.427655 ?        ?        ?              ?        0.00 
1 1 1 -23 25 1  o 11.76862 3.252567  23.19878       11.05068 7.128537      159.9  22.15791       15.03517 24.42169       16.29704 11.32095 3.911098 11.75760 4.071431 -0.4366484     5.645638 0.01 
1 1 1 -23 25 2  o 14.04883 3.381358  33.39759       13.11125 7.089024      -177.4 39.44518       15.68722 19.38366       23.88003 15.00622 3.751942 11.18219 4.644535 3.824033       5.970659 0.01 
1 1 1 -23 25 3  o 21.25918 2.294128  68.91399       13.41068 8.988364      69.3   67.37492       21.08325 69.95985       17.37988 19.46868 4.009631 20.75345 3.091624 -1.284773      5.063129 0.03 
1 1 1 -23 25 4  o 21.60103 2.460437  72.17395       14.58462 13.50156      -46.6  64.05201       30.00497 74.68655       16.68877 16.86802 5.523545 21.65794 2.825302 -4.789921      6.204182 0.04 
1 1 1 -23 25 5  o 6.862795 2.918103  2.774300       9.779241 5.438940      15.0   17.77813       14.27282 -10.50172      13.42588 10.29647 3.782361 6.205594 2.934091 4.090872       4.786976 0.01 
1 1 1 -23 25 6  o 6.963933 2.744605  5.652374       7.855948 12.86389      -121.2 -3.417875      14.46377 9.447877       9.356353 7.127186 3.256282 8.111668 3.046552 -0.9844813     4.459244 0.01 
1 1 1 -23 25 7  o 8.640956 2.948737  11.93612       8.538929 16.91268      101.9  29.10413       27.31193 10.07620       8.989574 11.99745 4.973704 8.190043 3.002898 3.807405       5.809916 0.02 
1 1 1 -23 25 8  o 15.94697 2.071268  38.92178       9.010549 6.270370      -85.3  19.60520       15.98105 47.92451       10.91007 10.48551 3.971993 17.56484 2.276678 -7.079331      4.578208 0.02 
1 1 1 -23 25 9  o 17.13096 2.244109  45.68956       10.48279 1.995059      -114.1 -20.26540      16.93747 86.63963       13.34604 6.228695 3.032627 23.87078 2.020076 -17.64208      3.643835 0.01 
1 1 1 -23 25 10 o 10.67979 3.254892  20.26734       10.58962 3.791686      35.6   14.47961       16.68233 24.17344       13.70484 9.516108 3.910297 11.30774 3.734531 -1.791629      5.407139 0.01 
1 1 1 -23 25 11 o 7.113101 3.127895  2.420239       12.01619 3.894495      118.8  12.33012       16.17465 -9.785405      17.95069 9.080563 3.800890 7.052211 3.351359 2.028352       5.067383 0.00 
1 1 1 -23 25 12 o 13.75599 2.719847  31.77887       10.08259 8.922652      -133.2 14.51191       17.17471 40.85919       12.45466 9.346021 3.914634 15.36454 3.009071 -6.018516      4.937496 0.03 
1 1 1 -23 25 13 o 15.49442 2.554564  39.73717       10.67362 6.322145      -31.3  13.28923       17.60489 55.10973       13.42180 9.080909 3.889747 18.08165 2.742789 -9.000737      4.759519 0.02 
1 1 1 -23 25 14 o 3.553487 1.791538  -23.36498      8.282952 1.625351      61.2   -26.22786      16.67699 -22.42751      9.543234 5.627234 2.791210 4.017138 2.011101 1.610096       3.440259 0.00 
1 1 1 -23 25 15 o 6.653573 3.090397  -2.091727      13.81064 3.643169      -99.7  39.03468       28.37601 -14.85762      15.80945 11.22873 4.874509 6.025977 2.933021 5.202754       5.688888 0.00 
1 1 1 -23 25 16 f 7.314425 3.289817  4.400295       14.07818 8.006895      90.3   -22.36282      27.55186 13.85693       16.37762 7.224612 3.584249 8.661885 3.731560 -1.437273      5.174106 0.01 
1 1 1 -23 25 17 o 6.846066 3.411100  -25.41838      26.05223 4.879563      -71.9  -25.41838      26.05223 0.000000       0.000000 6.846066 3.411100 ?        ?        ?              ?        0.01 
1 1 1 -23 26 1  o 12.58102 3.413395  27.22830       12.30058 2.478152      64.7   15.77047       18.47546 36.35078       16.48544 10.24967 4.151336 14.09926 4.000457 -3.849595      5.765176 0.00 
1 1 1 -23 26 2  o 10.00354 3.270024  16.75070       10.51830 11.88425      -98.1  10.20123       14.37194 24.30505       15.43515 8.940467 3.646430 11.58385 3.964225 -2.643382      5.386235 0.02 
1 1 1 -23 26 3  o 9.612745 3.276714  15.33050       10.54357 16.65913      46.5   35.95516       15.19281 -3.831087      14.64403 14.09127 3.780826 7.120015 3.261849 6.971259       4.993426 0.02 
1 1 1 -23 26 4  o 7.387225 3.045975  5.494395       10.16833 10.16299      -83.3  9.367118       14.29963 1.533149       14.46214 8.712266 3.604141 7.653514 3.395424 1.058752       4.951640 0.01 
1 1 1 -23 26 5  o 10.68567 2.774179  18.94518       8.354117 3.025799      -150.6 17.08365       15.02079 19.77888       10.05226 10.01612 3.837156 10.72051 3.149155 -0.7043848     4.963964 0.01 
1 1 1 -23 26 6  o 8.301160 2.833160  11.03272       7.882718 6.776014      132.0  7.432349       14.79823 12.45903       9.314145 8.403903 3.582070 8.750023 3.074801 -0.3461199     4.720765 0.01 
1 1 1 -23 26 7  f 16.42633 2.280741  42.30315       10.18513 8.675488      -141.4 0.5465314      16.26075 69.26248       13.06570 7.747546 3.505397 21.09398 2.251768 -13.34643      4.166326 0.03 
1 1 1 -23 26 8  o 13.85034 2.392021  30.69769       8.921725 15.86060      35.2   20.18294       16.63427 34.94395       10.57079 10.36733 4.020434 14.55564 2.698701 -4.188308      4.842197 0.04 
1 1 1 -23 26 9  o 8.490958 3.268109  11.48736       10.93103 7.320210      -162.1 38.34718       29.76523 7.300163       11.75221 12.16315 5.127573 7.798439 3.250226 4.364712       6.070913 0.01 
1 1 1 -23 26 10 o 12.74693 2.990317  28.42491       10.46468 6.375213      -19.1  -7.863577      17.05525 50.33529       13.25253 6.960445 3.295742 17.23959 2.851013 -10.27914      4.357773 0.02 
1 1 1 -23 26 11 o 14.05849 2.977247  34.65073       11.32952 3.710340      178.7  35.42530       21.64113 34.35830       13.29733 12.04321 4.607762 13.42635 3.507096 -1.383147      5.790613 0.01 
1 1 1 -23 26 12 o 4.859889 2.333391  -9.410489      9.189948 1.579226      -142.8 -15.32126      16.62999 -6.811885      11.02655 6.241078 3.030944 5.646355 2.666467 0.5947232      4.036913 0.00 
1 1 1 -23 26 13 o 8.885324 3.433243  14.65799       12.09740 3.692615      -92.6  10.53738       16.82477 19.06855       17.40668 8.481085 3.716177 9.611498 3.976334 -1.130413      5.442536 0.01 
1 1 1 -23 26 14 o 6.846515 3.158151  -0.3723537     14.05801 7.549914      150.5  -3.177774      27.31000 0.6389923      16.39731 8.142330 3.937544 7.294427 3.380924 0.8479033      5.189884 0.01 
1 1 1 -23 26 15 o 8.022637 3.476451  9.957434       14.38024 4.371674      9.8    -1.776994      28.16817 14.09373       16.72375 8.141244 3.951641 8.675690 3.754254 -0.5344458     5.450678 0.01 
1 1 1 -23 27 6  o 12.33859 2.685574  25.25961       8.994496 8.643732      -147.7 10.60532       16.11844 31.88635       10.83904 8.893461 3.762439 13.71804 2.917867 -4.824575      4.761292 0.02 
1 1 1 -23 27 7  o 4.768719 2.289227  -9.835442      8.836836 15.41933      -5.6   -12.64368      15.07649 -8.365748      10.90679 6.249362 2.997416 5.561142 2.633881 0.6882195      3.990216 0.01 
1 1 1 -23 27 8  o 7.899564 3.067776  9.407705       9.695619 5.076424      85.7   3.914252       16.10614 12.52986       12.14215 7.927314 3.545716 8.737214 3.421566 -0.8099003     4.927394 0.01 
1 1 1 -23 27 9  o 12.44956 3.188359  28.11636       11.13746 3.974393      179.1  0.8649122      20.69746 39.22345       13.21364 8.157201 3.786894 14.67577 3.302651 -6.518573      5.024745 0.01 
1 1 1 -23 27 10 o 14.50504 3.124990  37.76582       12.29007 0.6066827     160.8  -12.56978      29.25365 48.55433       13.54326 8.159461 3.975546 16.61376 3.029304 -8.454303      4.998165 0.00 
1 1 1 -22 0  1  o 136.6422 2.580744  2616.487       98.44443 61.87060      180.0  2616.487       98.44443 2616.487       98.44443 136.6422 2.580744 136.6422 2.580744 0.000000       0.000000 0.28 
1 1 1 -22 0  2  o 161.3075 2.849063  3647.380       128.3104 18.53609      0.0    3647.380       128.3104 3647.380       128.3104 161.3075 2.849063 161.3075 2.849063 0.000000       0.000000 0.10 
1 1 1 -22 0  3  o 59.58968 3.359445  502.4473       55.52090 45.31744      180.0  502.4473       55.52090 502.4473       55.52090 59.58968 3.359445 59.58968 3.359445 0.000000       0.000000 0.09 
1 1 1 -22 0  4  o 72.49781 2.067894  736.9688       41.80846 45.87672      180.0  736.9688       41.80846 736.9688       41.80846 72.49781 2.067894 72.49781 2.067894 0.000000       0.000000 0.12 
1 1 1 -22 0  5  o 84.72832 2.091290  1006.039       49.43739 58.38612      0.0    1006.039       49.43739 1006.039       49.43739 84.72832 2.091290 84.72832 2.091290 0.000000       0.000000 0.18 
1 1 1 -22 0  6  o 72.02671 2.009089  727.3336       40.35886 9.024936      180.0  727.3336       40.35886 727.3336       40.35886 72.02671 2.009089 72.02671 2.009089 0.000000       0.000000 0.02 
1 1 1 -22 0  7  o 44.54803 2.062917  279.3944       25.54981 31.08650      180.0  279.3944       25.54981 279.3944       25.54981 44.54803 2.062917 44.54803 2.062917 0.000000       0.000000 0.05 
1 1 1 -22 0  8  o 22.13269 3.878228  74.70825       21.78056 4.971814      180.0  74.70825       21.78056 74.70825       21.78056 22.13269 3.878228 22.13269 3.878228 0.000000       0.000000 0.00 
1 1 1 -22 0  9  f 36.24026 2.146877  185.6988       21.56121 31.67629      180.0  185.6988       21.56121 185.6988       21.56121 36.24026 2.146877 36.24026 2.146877 0.000000       0.000000 0.05 
1 1 1 -22 0  10 o 35.74476 2.153738  180.7421       21.32819 21.19031      180.0  180.7421       21.32819 180.7421       21.32819 35.74476 2.153738 35.74476 2.153738 0.000000       0.000000 0.03 
1 1 1 -22 0  11 o 18.38491 3.484333  52.19089       16.02664 53.97618      0.0    52.19089       16.02664 52.19089       16.02664 18.38491 3.484333 18.38491 3.484333 0.000000       0.000000 0.05 
1 1 1 -22 0  12 o 3.872859 2.754692  -17.94302      12.87799 37.90440      180.0  -17.94302      12.87799 -17.94302      12.87799 3.872859 2.754692 3.872859 2.754692 0.000000       0.000000 0.01 
1 1 1 -22 0  13 o 53.85387 1.915749  407.4491       28.74196 11.69949      180.0  407.4491       28.74196 407.4491       28.74196 53.85387 1.915749 53.85387 1.915749 0.000000       0.000000 0.03 
1 1 1 -22 0  14 f 8.958167 5.106278  14.80606       19.99812 64.83195      0.0    14.80606       19.99812 14.80606       19.99812 8.958167 5.106278 8.958167 5.106278 0.000000       0.000000 0.03 
1 1 1 -22 0  15 o 25.21975 2.551742  91.90824       17.52416 38.34808      180.0  91.90824       17.52416 91.90824       17.52416 25.21975 2.551742 25.21975 2.551742 0.000000       0.000000 0.06 
1 1 1 -22 0  16 f 74.43541 1.937469  777.7741       40.23090 40.86071      0.0    777.7741       40.23090 777.7741       40.23090 74.43541 1.937469 74.43541 1.937469 0.000000       0.000000 0.19 
1 1 1 -22 0  17 o 33.45893 2.115075  158.8775       19.58857 11.92433      180.0  158.8775       19.58857 158.8775       19.58857 33.45893 2.115075 33.45893 2.115075 0.000000       0.000000 0.03 
1 1 1 -22 0  18 o 23.70858 3.783576  85.32629       23.15183 7.796473      180.0  85.32629       23.15183 85.32629       23.15183 23.70858 3.783576 23.70858 3.783576 0.000000       0.000000 0.01 
1 1 1 -22 0  19 o 18.94065 3.099333  54.51542       15.08316 4.130481      0.0    54.51542       15.08316 54.51542       15.08316 18.94065 3.099333 18.94065 3.099333 0.000000       0.000000 0.01 
1 1 1 -22 0  20 f 14.18834 4.026451  34.66658       13.82394 10.94746      0.0    34.66658       13.82394 34.66658       13.82394 14.18834 4.026451 14.18834 4.026451 0.000000       0.000000 0.02 
1 1 1 -22 0  21 o 14.49891 4.098040  36.29885       14.37368 19.57460      180.0  36.29885       14.37368 36.29885       14.37368 14.49891 4.098040 14.49891 4.098040 0.000000       0.000000 0.03 
1 1 1 -22 0  22 o 5.954494 3.042025  7.422922       6.385335 17.43346      0.0    7.422922       6.385335 7.422922       6.385335 5.954494 3.042025 5.954494 3.042025 0.000000       0.000000 0.01 
1 1 1 -22 0  23 o 39.20037 1.512011  217.0327       16.50379 1.565272      0.0    217.0327       16.50379 217.0327       16.50379 39.20037 1.512011 39.20037 1.512011 0.000000       0.000000 0.01 
1 1 1 -22 0  24 o 25.47517 1.864120  93.22750       13.10112 12.51345      0.0    93.22750       13.10112 93.22750       13.10112 25.47517 1.864120 25.47517 1.864120 0.000000       0.000000 0.05 
1 1 1 -22 0  25 o 31.45446 1.642742  141.0342       14.34609 3.556693      0.0    141.0342       14.34609 141.0342       14.34609 31.45446 1.642742 31.45446 1.642742 0.000000       0.000000 0.02 
1 1 1 -22 0  26 o 36.03207 2.423519  189.9868       24.14033 20.98371      180.0  189.9868       24.14033 189.9868       24.14033 36.03207 2.423519 36.03207 2.423519 0.000000       0.000000 0.13 
1 1 1 -22 0  27 o 23.30409 6.514821  109.2742       36.70276 9.785394      0.0    109.2742       36.70276 109.2742       36.70276 23.30409 6.514821 23.30409 6.514821 0.000000       0.000000 0.05 
1 1 1 -22 0  28 o 6.362965 3.443674  9.162001       8.558298 1.193914      0.0    9.162001       8.558298 9.162001       8.558298 6.362965 3.443674 6.362965 3.443674 0.000000       0.000000 0.00 
1 1 1 -22 0  29 f 4.174377 2.766108  -0.8138053     8.486462 16.25140      180.0  -0.8138053     8.486462 -0.8138053     8.486462 4.174377 2.766108 4.174377 2.766108 0.000000       0.000000 0.01 
1 1 1 -22 0  30 o 5.068131 3.221858  3.392721       9.971895 0.4636912E-01 180.0  3.392721       9.971895 3.392721       9.971895 5.068131 3.221858 5.068131 3.221858 0.000000       0.000000 0.00 
1 1 1 -22 0  31 o 10.29550 4.387889  25.85546       12.83951 0.9989546E-01 0.0    25.85546       12.83951 25.85546       12.83951 10.29550 4.387889 10.29550 4.387889 0.000000       0.000000 0.00 
1 1 1 -22 0  32 o 8.625457 4.279134  20.51003       12.44250 11.46867      0.0    20.51003       12.44250 20.51003       12.44250 8.625457 4.279134 8.625457 4.279134 0.000000       0.000000 0.03 
1 1 1 -22 0  33 o 5.126712 3.355941  3.755504       11.91416 1.453447      0.0    3.755504       11.91416 3.755504       11.91416 5.126712 3.355941 5.126712 3.355941 0.000000       0.000000 0.00 
1 1 1 -22 1  1  o 56.87397 1.802417  453.2406       28.60427 69.41404      -103.8 440.6274       32.93710 491.9439       57.69617 56.04474 2.107239 59.01126 3.515395 -2.966515      4.098592 0.13 
1 1 1 -22 1  2  o 51.21747 1.816736  367.6622       25.95568 26.30321      166.5  367.5486       29.97338 368.0031       51.89921 51.18119 2.100576 50.98467 3.667943 0.1965218      4.226845 0.05 
1 1 1 -22 1  3  o 89.93433 1.520300  1131.484       38.20021 44.97094      96.3   1116.656       53.95420 1146.389       54.09258 89.27824 2.163061 90.46172 2.140238 -1.183479      3.042935 0.14 
1 1 1 -22 1  4  o 58.11757 1.742987  473.1404       28.26971 56.76146      -115.6 436.7530       54.55643 486.4968       33.05335 55.59391 3.530673 58.90634 2.011315 -3.312424      4.063378 0.11 
1 1 1 -22 1  5  o 18.19842 3.056044  47.77982       14.98810 22.37764      10.7   40.77252       33.63911 49.51547       16.74173 17.41734 5.853356 18.48047 3.366465 -1.063124      6.752397 0.01 
1 1 1 -22 1  6  o 29.27007 1.744339  120.3376       14.20009 98.10754      36.5   129.9405       20.40150 111.3137       19.77698 30.34594 2.426507 28.05570 2.550925 2.290236       3.520675 0.11 
1 1 1 -22 1  7  o 52.99836 1.570983  393.3651       23.23620 36.11042      166.1  412.6905       38.91765 382.6597       28.96574 54.17282 2.578713 52.23181 1.988533 1.941017       3.256382 0.07 
1 1 1 -22 1  8  o 79.76625 1.428595  890.0936       31.83751 37.01714      -69.3  914.3834       45.78512 867.3524       44.30160 80.76357 2.030685 78.65958 2.017509 2.103989       2.862521 0.12 
1 1 1 -22 1  9  o 26.93667 1.947028  102.1691       14.55412 39.26659      24.6   91.68127       18.38068 119.7967       23.82955 25.42078 2.625731 29.04013 2.979212 -3.619349      3.971167 0.04 
1 1 1 -22 1  10 o 104.7499 1.542147  1535.676       45.13256 50.98768      -96.0  1499.271       63.13680 1573.717       64.54050 103.4035 2.185428 105.9405 2.180517 -2.537018      3.087191 0.23 
1 1 1 -22 1  11 o 62.64661 1.350465  549.0938       23.63697 34.29012      -25.3  539.7264       33.39196 558.5013       33.46360 62.03050 1.929097 63.10500 1.900173 -1.074497      2.707780 0.10 
1 1 1 -22 1  12 o 72.14167 1.370736  728.3091       27.62808 27.61777      170.2  750.6649       39.56975 707.0439       38.59258 73.15108 1.937824 70.99084 1.947606 2.160240       2.747423 0.10 
1 1 1 -22 1  13 o 13.87380 3.285193  28.26891       12.53602 40.14284      20.0   23.77448       15.44294 36.95308       21.46632 12.90899 3.929889 15.90702 4.581707 -2.998034      6.036230 0.03 
1 1 1 -22 1  14 o 90.87742 1.443452  1156.492       36.64960 11.90035      145.4  1139.558       51.58906 1173.747       52.07507 90.09922 2.049396 91.44320 2.038298 -1.343979      2.890446 0.06 
1 1 1 -22 1  15 o 40.47985 1.632227  230.0794       18.42209 40.11604      18.2   198.4199       32.68132 244.8241       22.30311 37.31395 3.164678 41.71908 1.918599 -4.405132      3.700839 0.10 
1 1 1 -22 1  16 o 65.28584 1.343266  597.0598       24.50145 23.86916      -118.5 600.5065       34.74551 593.6507       34.55583 65.35574 1.904881 64.98116 1.905427 0.3745804      2.694294 0.10 
1 1 1 -22 1  17 o 12.88935 3.192271  24.55761       11.43528 40.61353      61.4   33.59197       20.02652 20.18689       13.92941 15.09276 4.447981 11.91874 3.750158 3.174024       5.817923 0.04 
1 1 1 -22 1  18 o 49.25810 1.327906  340.5064       18.25826 6.528893      -46.0  337.4222       25.79655 343.6023       25.84567 48.91962 1.890977 49.36953 1.877197 -0.4499054     2.664519 0.03 
1 1 1 -22 1  19 o 43.59190 1.347292  267.0093       16.38916 9.401557      150.7  260.6528       22.97117 273.5999       23.39003 42.94072 1.919562 43.99956 1.907236 -1.058838      2.705969 0.04 
1 1 1 -22 1  20 o 67.63116 1.540511  643.9012       29.10867 40.51746      55.9   660.8220       36.02309 612.0652       49.41159 68.35745 1.887993 65.36201 2.711670 2.995445       3.304190 0.27 
1 1 1 -22 1  21 o 36.33852 1.183922  185.6742       12.00386 19.82291      -123.4 184.9268       20.57801 186.0596       14.77886 36.03151 2.052629 36.31499 1.459586 -0.2834854     2.518666 0.08 
1 1 1 -22 1  22 o 14.43325 1.470886  29.69297       5.848555 13.98733      -19.5  31.11471       8.292282 28.28567       8.250090 14.63684 2.086782 13.91482 2.194779 0.7220192      3.028484 0.02 
1 1 1 -22 1  23 o 20.12961 1.338550  57.43858       7.485254 8.160322      -33.6  52.23478       10.17671 63.57208       11.04844 19.03764 1.940398 21.03240 1.900680 -1.994762      2.716197 0.02 
1 1 1 -22 1  24 o 6.583114 2.230383  5.903930       4.884207 30.44223      -140.7 9.279902       7.057237 2.800337       6.766554 8.081110 2.680304 6.215877 2.514212 1.865233       3.674955 0.03 
1 1 1 -22 1  25 o 35.13374 1.193193  174.8995       11.69540 1.439442      29.4   185.9219       17.36259 165.7441       15.82389 35.94701 1.733897 33.97067 1.672382 1.976345       2.408996 0.01 
1 1 1 -22 1  26 o 34.13107 1.584131  167.9150       15.06487 12.18253      -162.8 118.4599       41.28593 175.5112       16.18052 23.81244 6.159624 34.83857 1.667184 -11.02613      6.381259 0.07 
1 1 1 -22 1  27 o 21.66725 1.678477  68.65273       10.08167 8.117276      -167.3 45.44176       19.02496 77.71567       11.88807 15.76664 4.231100 22.93863 1.871196 -7.171992      4.626400 0.03 
1 1 1 -22 1  28 o 15.27030 2.359539  36.40900       9.742511 3.470187      37.4   39.30953       10.30741 12.10190       29.83854 15.84628 2.403477 10.53404 4.759011 5.312237       5.331500 0.01 
1 1 1 -22 1  29 o 11.32792 2.207803  20.37912       6.736291 7.160232      -71.5  18.60576       9.367311 22.27842       9.694205 10.31104 3.042926 11.30689 3.014037 -0.9958467     4.282968 0.02 
1 1 1 -22 1  30 o 16.89454 1.766033  43.61582       8.212978 8.016394      52.6   41.68376       11.67813 45.50660       11.55269 15.59330 2.782646 16.50170 2.591059 -0.9084063     3.802198 0.03 
1 1 1 -22 1  31 o 5.315671 2.426566  -1.671061      8.009780 7.869582      -179.5 -0.4675200     11.59904 -2.768159      11.07425 6.338391 2.903475 5.964762 2.769398 0.3736291      4.012447 0.01 
1 1 1 -22 1  32 o 5.397540 2.456756  -0.7649522     8.134257 8.971380      1.6    -2.691810      11.32145 1.291079       11.69478 5.905623 2.761273 6.420887 2.931473 -0.5152645     4.027178 0.01 
1 1 1 -22 1  33 f 6.512312 2.768409  5.954598       8.798001 1.744042      55.3   14.85422       12.80933 -1.993261      12.10503 8.202436 3.403809 5.982896 2.815686 2.219541       4.417466 0.00 
1 1 1 -22 2  1  o 86.88825 1.814703  1056.862       44.05320 33.16365      78.1   1031.499       52.15022 1120.051       82.31434 85.77221 2.177961 89.16992 3.309791 -3.397713      3.962100 0.10 
1 1 1 -22 2  2  o 65.16455 1.453979  593.9954       26.47162 29.93170      34.4   628.0002       38.10310 562.2701       36.80374 66.92982 2.040033 63.32207 2.083135 3.607742       2.915679 0.07 
1 1 1 -22 2  3  o 118.4230 1.682747  1962.551       55.67572 34.58096      45.2   2018.738       80.56480 1911.187       77.02888 119.9961 2.403074 116.7632 2.361222 3.232964       3.368996 0.14 
1 1 1 -22 2  4  o 39.37366 1.565952  217.2392       17.19206 31.44371      -3.3   212.5978       24.92057 221.4543       23.74827 38.87934 2.304523 39.70074 2.149040 -0.8214035     3.151062 0.04 
1 1 1 -22 2  5  o 63.95892 1.720449  572.9332       30.71560 71.65442      -40.0  542.9334       60.24428 583.4708       35.70491 62.00880 3.491479 64.51768 1.983145 -2.508873      4.015382 0.16 
1 1 1 -22 2  6  o 99.61588 1.821818  1389.223       50.70425 22.84052      -10.8  1394.287       95.16596 1387.216       59.91694 99.46819 3.429547 99.50120 2.155314 -0.3300476E-01 4.050576 0.09 
1 1 1 -22 2  7  o 25.21542 1.859679  89.50761       13.00914 32.96881      -122.1 109.4227       19.28974 72.89301       17.61897 27.81712 2.508947 22.60516 2.853164 5.211960       3.799390 0.03 
1 1 1 -22 2  8  o 56.35564 1.390620  444.2710       21.89560 66.37431      115.0  454.8109       31.70125 434.6564       30.27787 56.94447 1.995657 55.67205 1.949612 1.272419       2.789916 0.15 
1 1 1 -22 2  9  o 73.17180 1.396865  749.0330       28.55677 49.72118      -69.8  753.9591       40.91744 744.3551       39.87355 73.32911 1.999063 72.86542 1.960412 0.4636917      2.799905 0.15 
1 1 1 -22 2  10 f 40.70314 1.453540  232.1228       16.50319 48.84341      42.2   218.7312       23.60860 244.9198       23.07850 39.43931 2.150685 41.75969 1.983732 -2.320377      2.925857 0.09 
1 1 1 -22 2  11 o 69.83067 1.582769  682.6704       30.87980 10.88197      135.6  677.5585       38.09550 692.4645       52.73054 69.50085 1.963850 70.13533 2.696026 -0.6344757     3.335455 0.04 
1 1 1 -22 2  12 o 13.38880 3.408601  26.28598       12.78188 9.932467      2.0    38.08967       15.88409 4.600515       21.52970 16.10094 3.619292 10.67212 4.419346 5.428823       5.712259 0.01 
1 1 1 -22 2  13 o 52.76036 1.341336  389.8522       19.75622 16.89671      50.2   392.2062       28.36560 387.6345       27.53206 52.84879 1.924296 52.54592 1.878401 0.3028755      2.689108 0.05 
1 1 1 -22 2  14 o 59.92863 1.352247  502.7878       22.64129 46.92401      -122.2 507.4185       32.63099 498.4886       31.44139 60.10378 1.945765 59.58104 1.891182 0.5227432      2.713405 0.16 
1 1 1 -22 2  15 o 21.79194 1.913471  67.17030       11.53192 21.82455      59.6   47.54983       16.57846 85.56326       16.05149 18.02365 3.417253 24.54497 2.370126 -6.521322      4.158740 0.03 
1 1 1 -22 2  16 o 33.05975 1.711862  153.7817       15.75786 47.42209      -76.7  179.1890       27.62155 141.5228       19.18641 35.49062 2.808511 31.63794 2.183976 3.852673       3.557736 0.10 
1 1 1 -22 2  17 f 68.45711 1.543657  657.5637       29.52433 17.86548      116.0  655.9888       51.29012 658.3442       36.10623 68.01390 2.704531 68.39661 1.891271 -0.3827133     3.300211 0.09 
1 1 1 -22 2  18 o 48.76843 1.322257  333.7888       17.99967 17.25138      -155.8 349.8041       25.77273 318.5388       25.14948 49.81507 1.855018 47.52348 1.897948 2.291595       2.653921 0.07 
1 1 1 -22 2  19 o 42.75567 1.352996  256.9098       16.14187 42.49024      -1.0   259.9064       22.97962 253.9909       22.67946 42.87408 1.923288 42.38321 1.920249 0.4908714      2.717792 0.17 
1 1 1 -22 2  20 o 15.38582 2.406125  34.45661       10.00449 40.48216      -159.2 45.71151       14.12256 23.11870       14.17454 17.61268 2.975878 12.48582 3.757446 5.126865       4.793146 0.06 
1 1 1 -22 2  21 o 19.23747 1.697268  52.68222       9.028938 8.917962      -179.2 47.94725       15.03252 55.35436       11.29282 17.95537 3.109135 19.63079 2.091138 -1.675415      3.746943 0.02 
1 1 1 -22 2  22 o 34.51553 1.076238  167.5083       10.36580 12.67249      -55.4  177.8349       14.94240 157.9285       14.39200 35.45392 1.511971 33.39716 1.546613 2.056763       2.162884 0.05 
1 1 1 -22 2  23 o 15.97816 1.425259  36.36706       6.295828 14.26453      -158.0 33.07980       9.019450 39.49075       8.792189 15.02610 2.214779 16.52504 1.941319 -1.498938      2.945160 0.03 
1 1 1 -22 2  24 o 26.32010 1.202264  98.01656       8.817589 30.80281      168.2  105.2380       12.63903 91.16900       12.30749 27.11486 1.676583 25.19946 1.759152 1.915405       2.430133 0.12 
1 1 1 -22 2  25 o 20.18568 1.875288  59.24945       10.45507 13.04431      61.2   27.53816       37.21360 61.96698       10.89384 13.80914 5.771641 20.63128 1.911662 -6.822146      6.079991 0.04 
1 1 1 -22 2  26 o 18.70954 1.492666  50.50515       7.737898 7.499946      60.7   50.94528       11.06458 50.08385       10.82542 18.46528 2.187124 18.32337 2.155805 0.1419125      3.070994 0.02 
1 1 1 -22 2  27 o 32.90894 1.253323  155.0313       11.50253 9.602661      -74.2  164.3269       17.24356 147.5789       15.43959 33.40989 1.854593 31.74827 1.747362 1.661612       2.548095 0.06 
1 1 1 -22 2  28 o 9.011231 2.399861  12.97756       6.149495 5.502471      -75.2  11.50074       8.603357 14.52025       8.793147 8.527590 2.957917 9.368917 2.983571 -0.8413267     4.201306 0.01 
1 1 1 -22 2  29 o 13.97792 2.281823  31.02850       8.604033 9.936500      54.4   34.65130       10.13638 21.68922       16.27485 14.54705 2.588907 10.55817 4.006306 3.988873       4.770003 0.03 
1 1 1 -22 2  30 o 6.697527 2.631717  6.092924       7.204049 3.737806      115.7  1.569391       9.725111 11.59355       10.72412 6.351554 2.802654 8.306045 3.226178 -1.954491      4.273534 0.01 
1 1 1 -22 2  31 o 11.45604 2.703222  23.37374       8.511671 5.137159      -55.4  32.62344       12.76324 15.96506       11.42266 12.63402 3.496977 8.970753 3.366827 3.663265       4.854315 0.01 
1 1 1 -22 2  32 o 5.296266 2.475747  -3.457680      9.091891 7.604000      -106.0 -1.748231      11.40532 -6.437666      15.05866 6.016069 2.799087 6.249958 2.997158 -0.2338891     4.100956 0.01 
1 1 1 -22 2  33 o 6.678338 2.803327  6.852817       8.836881 5.611391      168.4  9.340516       13.32924 4.901930       11.80381 7.397015 3.271771 6.701263 3.013347 0.6957517      4.448004 0.01 
1 1 1 -22 3  1  o 59.88294 1.640821  502.2059       27.42620 56.10637      153.9  481.0919       34.51956 538.3501       45.16469 58.56052 2.113305 61.88421 2.618127 -3.323689      3.364617 0.11 
1 1 1 -22 3  2  o 89.62786 1.530373  1123.893       38.32225 43.92890      34.4   1100.979       54.02911 1147.091       54.36415 88.64027 2.181654 90.48141 2.150515 -1.841141      3.063385 0.14 
1 1 1 -22 3  3  o 114.7194 1.659743  1841.718       53.19719 48.68961      3.4    1841.230       75.64720 1842.196       74.82392 114.6003 2.362633 114.6349 2.336215 -0.3462219E-01 3.322640 0.20 
1 1 1 -22 3  4  o 24.62128 2.040054  85.48811       13.90755 64.97036      149.0  98.75162       22.17774 76.89177       17.85438 26.33292 3.072087 23.23631 2.807036 3.096619       4.161391 0.06 
1 1 1 -22 3  5  o 108.6267 1.600234  1651.101       48.56583 28.63895      -111.1 1644.458       69.18913 1657.554       68.18677 108.3146 2.286336 108.7518 2.244155 -0.4371567     3.203680 0.11 
1 1 1 -22 3  6  o 45.79147 1.472971  293.6441       18.82019 66.34526      -54.5  284.2597       27.63307 301.7635       25.70315 44.98341 2.205422 46.37448 1.988413 -1.391068      2.969457 0.11 
1 1 1 -22 3  7  o 106.6266 1.843066  1591.942       54.90566 14.01750      51.8   1633.193       101.4482 1574.854       65.29532 107.6515 3.377156 105.9994 2.204793 1.652138       4.033149 0.06 
1 1 1 -22 3  8  o 24.78963 1.906924  86.57632       13.10588 59.65264      107.7  77.83853       19.12808 94.30785       17.99299 23.34129 3.002635 25.80132 2.528463 -2.460030      3.925423 0.06 
1 1 1 -22 3  9  o 78.22822 1.415607  856.1939       30.93977 62.28120      -69.1  838.9059       44.14708 872.8817       43.37405 77.34346 2.044790 78.93079 1.966856 -1.587326      2.837198 0.20 
1 1 1 -22 3  10 o 27.91737 2.043585  109.8250       15.82920 90.81474      153.2  131.1382       19.93600 73.46693       26.03844 30.47985 2.359428 22.39926 4.317266 8.080587       4.919927 0.11 
1 1 1 -22 3  11 o 95.32063 1.485447  1271.766       39.55987 11.95015      131.6  1244.514       55.82788 1299.250       56.06509 94.19784 2.121287 96.25362 2.084801 -2.055779      2.974265 0.05 
1 1 1 -22 3  12 o 124.6620 1.941143  2178.953       67.60869 33.74611      -80.4  2170.116       83.16206 2196.178       116.1066 124.2898 2.394853 124.6639 3.336537 -0.3740463     4.107043 0.21 
1 1 1 -22 3  13 o 51.18140 1.364978  366.9354       19.50118 29.82741      103.5  380.4005       28.45030 355.0024       26.78284 52.03820 1.960338 50.27563 1.910201 1.762577       2.737113 0.08 
1 1 1 -22 3  14 o 61.08005 1.354447  522.3266       23.11385 43.84228      -107.1 516.6060       33.05779 527.7982       32.33018 60.64117 1.953721 61.30622 1.889782 -0.6650505     2.718143 0.16 
1 1 1 -22 3  15 o 40.41747 1.590187  229.3511       17.92172 34.34730      -110.7 213.5067       30.92624 237.3622       21.99056 38.77035 2.875540 41.07156 1.921720 -2.301212      3.458574 0.08 
1 1 1 -22 3  16 o 36.72934 1.420059  189.3460       14.54492 25.43264      47.7   190.7857       20.89354 187.9922       20.26031 36.77716 2.041411 36.51429 1.993532 0.2628746      2.853336 0.06 
1 1 1 -22 3  17 o 35.30551 1.437763  175.1047       14.15243 14.72444      -89.4  172.2607       20.00131 177.9562       20.02784 34.91455 2.059561 35.49508 2.027992 -0.5805206     2.890423 0.04 
1 1 1 -22 3  18 o 38.59864 1.627389  209.7711       17.51050 35.47438      30.5   203.0032       30.90053 212.9724       21.25209 37.62935 2.963086 38.82314 1.965693 -1.193787      3.555816 0.11 
1 1 1 -22 3  19 o 22.14396 1.810752  69.58469       11.10503 11.45575      -165.6 65.91787       15.70243 73.25380       15.70733 21.34623 2.692696 22.56063 2.535810 -1.214399      3.698776 0.02 
1 1 1 -22 3  20 o 8.842178 2.550860  11.41727       6.648948 12.38173      -39.1  -16.01320      13.89590 19.56207       7.571997 6.250618 2.964108 11.51089 2.430824 -5.260269      3.833385 0.01 
1 1 1 -22 3  21 o 9.871250 2.293559  14.44351       6.204511 1.653333      -158.6 15.46042       14.06973 14.19802       6.912985 10.73078 3.778424 9.773230 2.516624 0.9575520      4.539811 0.00 
1 1 1 -22 3  22 o 11.57727 2.215292  19.77710       6.904564 15.93111      -132.9 20.42521       7.380057 15.22811       19.55193 11.74191 2.331872 11.38105 4.373302 0.3608637      4.956147 0.02 
1 1 1 -22 3  23 o 13.95874 1.558242  27.94491       5.973507 21.24495      112.2  26.06221       8.520805 29.76446       8.376670 13.24841 2.389915 14.24643 2.173219 -0.9980211     3.230260 0.04 
1 1 1 -22 3  24 o 18.01999 1.892142  47.07510       9.384256 3.917736      167.4  51.40966       36.54287 46.76907       9.709885 16.86390 6.073064 17.93362 1.970333 -1.069717      6.384695 0.01 
1 1 1 -22 3  25 o 20.90349 1.348328  62.35563       7.832540 12.43643      -55.3  61.14822       10.93861 63.62608       11.22054 20.47355 1.935277 20.88278 1.945539 -0.4092312     2.744161 0.04 
1 1 1 -22 3  26 o 22.44376 1.351941  72.20533       8.438128 21.84180      99.3   66.50997       11.56774 78.68222       12.33590 21.23508 1.972314 23.13706 1.925767 -1.901972      2.756557 0.09 
1 1 1 -22 3  27 o 5.133634 2.181861  0.7746035      5.462838 3.538929      -91.4  3.960510       7.509720 -2.805959      7.961280 6.546620 2.648434 5.430222 2.455248 1.116398       3.611433 0.00 
1 1 1 -22 3  28 o 8.732480 2.422016  12.21958       6.115598 3.135116      -72.1  9.935985       8.276115 14.96638       9.076750 8.067989 2.892036 9.469905 3.032986 -1.401916      4.190809 0.01 
1 1 1 -22 3  29 o 16.95687 1.719178  43.26493       8.032312 8.244969      152.8  39.75142       10.89036 47.45644       11.89479 15.57860 2.593210 17.05898 2.575884 -1.480381      3.655122 0.03 
1 1 1 -22 3  30 o 8.996526 2.938692  14.46102       8.495515 7.322524      30.2   8.546453       10.54020 25.42848       14.35292 7.672752 3.125231 11.00565 3.820350 -3.332893      4.935802 0.01 
1 1 1 -22 3  31 o 11.66846 2.701593  24.27449       8.633461 4.210069      -7.4   31.89054       13.05331 18.35209       11.51077 12.32782 3.579432 9.459649 3.408229 2.868167       4.942505 0.01 
1 1 1 -22 3  32 o 12.34043 3.227002  30.81425       11.25000 3.656563      -148.0 36.97218       20.82367 28.27613       13.36892 10.93047 4.414388 11.02514 3.689858 -0.9466648E-01 5.753422 0.01 
1 1 1 -22 3  33 o 4.171434 2.052409  -12.25518      8.394331 1.419552      -4.0   -21.89492      12.24927 -3.719579      11.52643 4.598907 2.298780 5.697920 2.701305 -1.099013      3.547032 0.00 
1 1 1 -22 4  1  o 84.14944 1.518674  990.7678       35.70480 48.60671      -73.8  984.7905       51.01844 996.5056       49.98582 83.79666 2.181016 84.30248 2.123937 -0.5058212     3.044329 0.14 
1 1 1 -22 4  2  o 83.87718 1.509565  984.3079       35.37582 19.88772      136.0  988.9280       50.81817 979.9642       49.27541 83.97817 2.167729 83.60462 2.111236 0.3735504      3.025949 0.06 
1 1 1 -22 4  3  o 64.66298 1.838132  585.8947       33.17435 37.59064      -66.3  594.8778       46.93491 576.9264       46.89634 65.06039 2.587232 64.06389 2.625646 0.9965057      3.686161 0.09 
1 1 1 -22 4  4  f 73.59892 1.441830  757.7513       29.64806 18.31972      132.5  742.6468       42.54707 772.0085       41.33652 72.77576 2.094711 74.21436 1.995397 -1.438599      2.892996 0.05 
1 1 1 -22 4  5  o 54.38919 1.448692  414.1225       21.99442 75.11098      -150.7 430.2206       32.40730 400.3753       29.94770 55.37332 2.098544 53.42521 2.009933 1.948116       2.905808 0.15 
1 1 1 -22 4  6  o 83.68874 1.460169  979.8359       34.14138 39.05712      25.7   985.7066       49.41286 974.4729       47.22765 83.84564 2.111029 83.40263 2.026776 0.4430084      2.926476 0.13 
1 1 1 -22 4  7  o 46.59127 1.449851  303.9898       18.84994 46.60768      111.2  301.9068       27.81144 305.7599       25.63682 46.36246 2.152949 46.67843 1.970220 -0.3159676     2.918382 0.09 
1 1 1 -22 4  8  o 30.85052 1.976923  133.8856       16.95007 33.13914      -67.5  114.0103       36.13021 139.4945       19.19329 27.95413 4.798869 31.46761 2.196905 -3.513474      5.277834 0.04 
1 1 1 -22 4  9  o 63.49609 2.073207  565.7321       36.72974 34.59933      128.8  576.5445       55.40813 557.2563       49.05717 63.92397 3.111757 62.90308 2.798390 1.020897       4.184976 0.10 
1 1 1 -22 4  10 o 9.587309 3.335918  11.60104       10.94693 32.13210      -104.0 25.22536       16.24369 0.2647961      14.81706 13.29967 4.026717 8.457523 3.593906 4.842146       5.397278 0.01 
1 1 1 -22 4  11 o 73.92295 1.396952  764.7596       28.85172 62.42677      -89.4  781.6032       42.21955 750.0018       39.51917 74.63096 2.026684 73.12006 1.936166 1.510895       2.802889 0.22 
1 1 1 -22 4  12 o 53.34744 1.374828  398.5925       20.47438 27.98432      67.2   391.7001       29.76239 404.7848       28.21022 52.80466 2.021097 53.70019 1.883183 -0.8955269     2.762465 0.08 
1 1 1 -22 4  13 o 31.62789 2.178653  141.1399       19.13409 23.17989      152.5  141.9304       27.02469 140.3453       27.09481 31.55692 3.105361 31.37301 3.132997 0.1839123      4.411228 0.04 
1 1 1 -22 4  14 o 34.48531 1.503211  166.9171       14.44842 17.87711      101.8  178.3221       21.98769 158.2500       19.16767 35.54927 2.224955 33.50608 2.057473 2.043190       3.030449 0.04 
1 1 1 -22 4  15 o 69.21680 1.354868  671.0482       26.20109 33.00085      -8.6   685.0329       37.76793 658.0732       36.37895 69.81138 1.938236 68.43006 1.904649 1.381317       2.717434 0.14 
1 1 1 -22 4  16 o 86.39823 1.418031  1046.323       34.22957 8.052382      115.3  1032.558       48.41084 1060.086       48.40501 85.67793 2.022380 86.82035 1.995528 -1.142426      2.841154 0.05 
1 1 1 -22 4  17 o 67.32761 1.340728  635.5283       25.21998 29.98040      -106.3 645.7408       36.16621 625.8613       35.18684 67.71361 1.913604 66.66869 1.890978 1.044922       2.690293 0.15 
1 1 1 -22 4  18 o 60.57338 1.320978  514.7459       22.35570 31.74265      63.8   527.8862       31.90212 502.0672       31.33691 61.18404 1.868443 59.66348 1.882264 1.520561       2.652168 0.16 
1 1 1 -22 4  19 o 25.18280 2.384946  90.84109       16.58010 22.22240      -112.8 81.29678       23.98712 99.57281       22.94330 23.36676 3.805058 26.12535 3.210721 -2.758593      4.978673 0.05 
1 1 1 -22 4  20 o 21.10661 1.456068  62.98980       8.533778 16.42822      124.0  70.74393       16.30809 60.06585       10.01432 22.06976 2.701042 20.55072 1.761111 1.519041       3.224460 0.04 
1 1 1 -22 4  21 o 39.30154 1.184456  217.2526       12.99103 37.98746      43.3   207.7922       22.38871 222.0546       15.95089 38.15446 2.108457 39.66927 1.441593 -1.514816      2.554170 0.17 
1 1 1 -22 4  22 o 27.68350 1.341504  108.2934       10.34497 5.095637      -166.0 111.0547       19.88606 107.2689       12.11302 27.60737 2.609132 27.49041 1.583809 0.1169624      3.052215 0.02 
1 1 1 -22 4  23 o 14.59216 4.375630  34.16336       19.24774 9.987094      110.1  26.73608       34.61460 37.48780       23.15814 14.27351 5.716812 15.18285 4.842670 -0.9093437     7.492222 0.02 
1 1 1 -22 4  24 o 20.23808 1.318250  58.24357       7.413239 18.65197      54.4   68.14345       10.57876 48.69096       10.39156 21.75509 1.755348 18.25417 2.074289 3.500914       2.717338 0.06 
1 1 1 -22 4  25 o 35.18927 1.195640  175.6660       11.73790 13.46127      -96.6  186.1854       17.46264 166.9958       15.85357 35.92210 1.745174 34.06173 1.671003 1.860367       2.416171 0.08 
1 1 1 -22 4  26 f 20.87989 1.383786  62.65869       8.026954 8.653357      46.9   62.23243       11.17708 63.11268       11.53504 20.51662 1.974241 20.63193 2.027247 -0.1153069     2.829728 0.03 
1 1 1 -22 4  27 o 5.628652 2.256849  2.848169       5.400686 5.069202      -146.5 -2.619655      7.024846 10.75074       8.445275 5.099838 2.306056 8.407829 2.929777 -3.307991      3.728470 0.01 
1 1 1 -22 4  28 o 17.46532 1.682374  45.29536       8.107917 9.777948      6.1    33.56781       10.93678 59.60534       12.08107 14.25631 2.845559 19.62885 2.243155 -5.372540      3.623389 0.04 
1 1 1 -22 4  29 o 15.86718 1.738658  38.06036       7.581635 4.060061      -26.1  51.49843       10.79811 24.99438       10.64757 18.11302 2.177369 11.80331 3.164343 6.309714       3.841094 0.01 
1 1 1 -22 4  30 o 12.23424 2.421229  24.90409       7.982987 4.319081      -141.8 18.68740       11.13200 31.48585       11.45419 9.844934 3.366652 13.05880 3.171432 -3.213870      4.625185 0.01 
1 1 1 -22 4  31 o 5.945393 2.727352  -1.132627      10.28400 1.369544      -83.9  5.551556       17.24199 -4.823643      12.81257 7.708567 3.534424 6.090537 2.875650 1.618031       4.556481 0.00 
1 1 1 -22 4  32 o 5.804360 2.578651  1.734100       8.370343 12.37469      170.4  2.783536       12.26970 0.8205349      11.44789 6.635004 3.018955 6.275835 2.878422 0.3591685      4.171259 0.02 
1 1 1 -22 4  33 o 6.296317 2.848669  3.018833       10.73738 5.554316      22.8   -1.637587      12.84487 13.82064       19.56375 6.108605 2.882692 8.004938 3.704205 -1.896333      4.693724 0.01 
1 1 1 -22 5  1  o 54.28469 1.528113  412.6804       23.15322 21.94824      106.2  400.1303       33.52222 424.1286       32.01681 53.37393 2.253049 54.97454 2.088315 -1.600613      3.072017 0.04 
1 1 1 -22 5  2  o 126.8870 1.977506  2255.340       70.10449 19.70796      -55.3  2266.838       118.9698 2249.224       86.76927 126.8377 3.360164 126.6211 2.452727 0.2165985      4.160117 0.09 
1 1 1 -22 5  3  o 61.01639 1.451596  520.8504       24.74590 29.52838      -90.8  551.7183       36.71412 495.1529       33.49848 62.71346 2.098329 59.41715 2.020854 3.296310       2.913217 0.07 
1 1 1 -22 5  4  o 68.74241 1.653866  661.4008       31.76405 67.08835      74.0   633.9297       39.93727 708.6971       52.40275 67.22392 2.129078 71.00308 2.646224 -3.779160      3.396391 0.18 
1 1 1 -22 5  5  o 73.43042 1.444290  754.3574       29.63065 27.59159      -24.5  747.3478       42.89310 760.7558       40.98043 72.99757 2.105339 73.66512 1.992980 -0.6675415     2.899038 0.08 
1 1 1 -22 5  6  o 37.59802 1.549504  198.1540       16.24190 62.79094      -151.4 180.7569       23.96549 212.9324       22.08822 35.81580 2.408985 38.93015 2.037880 -3.114349      3.155339 0.09 
1 1 1 -22 5  7  o 96.19895 1.516231  1295.014       40.75176 29.59968      -108.2 1295.466       58.68584 1294.593       56.63239 96.12611 2.185149 96.10550 2.109142 0.2060699E-01  3.036998 0.12 
1 1 1 -22 5  8  o 62.63333 1.656956  549.5858       28.96981 15.66721      -173.2 584.1576       36.59635 491.5619       47.41106 64.52878 2.032429 59.05709 2.882108 5.471687       3.526658 0.04 
1 1 1 -22 5  9  o 40.03286 1.764029  224.8954       19.68183 17.86590      130.1  211.9789       41.74828 228.5866       22.31759 38.51271 3.935178 40.33645 1.986446 -1.823734      4.408128 0.03 
1 1 1 -22 5  10 o 39.80350 1.757753  222.3647       19.49923 21.41606      25.1   200.7116       41.24303 228.5982       22.12864 37.43192 4.005858 40.33473 1.969609 -2.902809      4.463884 0.04 
1 1 1 -22 5  11 f 56.03576 1.379622  439.4574       21.59913 28.54266      104.0  446.9002       32.22245 433.3846       29.10626 56.40874 2.047966 55.57206 1.877341 0.8366890      2.778232 0.08 
1 1 1 -22 5  12 o 14.03672 3.000158  28.83130       11.40895 6.603398      -52.9  20.66317       20.30863 32.59780       13.79078 12.83193 4.537626 14.89449 3.390382 -2.062553      5.664339 0.00 
1 1 1 -22 5  13 o 6.915383 2.931146  0.3417961      9.813647 17.68160      -141.4 9.933259       15.97252 -5.474649      12.43827 10.23841 3.947930 6.944030 3.110182 3.294383       5.025872 0.01 
1 1 1 -22 5  14 o 81.04548 1.410441  920.0005       31.93703 45.22063      57.8   934.3894       46.16398 906.7922       44.22966 81.56229 2.025830 80.36067 1.969968 1.201614       2.825732 0.21 
1 1 1 -22 5  15 o 48.94443 1.374806  335.8760       18.78127 28.61778      -134.2 359.8967       27.40182 314.5939       25.79261 50.57498 1.942859 47.27739 1.956910 3.297588       2.757571 0.09 
1 1 1 -22 5  16 o 18.48530 2.182003  48.79231       11.05227 24.35940      -156.4 58.96924       16.15518 39.83838       15.15340 20.18610 2.951747 16.42561 3.413575 3.760489       4.512794 0.03 
1 1 1 -22 5  17 o 15.15589 2.537761  33.37197       10.36633 27.05772      -14.8  39.82668       15.28551 27.87512       14.10584 16.38688 3.448036 13.69145 3.629354 2.695422       5.006113 0.03 
1 1 1 -22 5  18 o 18.96135 2.355915  51.69191       12.21235 8.865080      -111.2 48.74882       14.98977 57.50167       21.06068 18.23366 3.050103 19.56700 3.987917 -1.333340      5.020618 0.01 
1 1 1 -22 5  19 f 21.10309 1.891127  63.38709       11.03199 13.96381      59.2   61.37962       16.21964 65.11529       15.04919 20.50594 2.912927 21.22292 2.591735 -0.7169857     3.899004 0.03 
1 1 1 -22 5  20 o 19.71180 1.598645  55.14184       8.728685 9.105494      17.9   61.85583       21.76144 53.85453       9.528811 20.14631 4.007246 19.44366 1.773588 0.7026482      4.382195 0.02 
1 1 1 -22 5  21 o 53.76287 1.163746  406.1978       17.48040 3.679412      132.4  396.6715       29.95126 411.1190       21.52703 52.76945 2.035339 53.98791 1.428429 -1.218456      2.486566 0.02 
1 1 1 -22 5  22 o 41.05966 1.360921  238.1097       15.59045 6.831937      -82.9  250.1733       42.58777 236.2428       16.75340 40.63830 3.794802 40.86112 1.469908 -0.2228241     4.069539 0.04 
1 1 1 -22 5  23 o 7.987799 2.177485  9.494218       4.991758 13.81485      123.6  11.96147       6.914971 6.809491       7.213300 8.950736 2.607092 7.401487 2.693630 1.549249       3.748676 0.01 
1 1 1 -22 5  24 o 14.03913 2.142014  29.15613       8.136173 5.971300      157.1  33.22961       8.669150 -0.9497038     23.56781 15.01108 2.126524 9.720901 4.322292 5.290178       4.817086 0.01 
1 1 1 -22 5  25 o 34.72688 1.221042  171.3268       11.82853 6.931273      -106.1 180.1831       17.40816 163.7309       16.12193 35.29262 1.771121 33.67239 1.719383 1.620228       2.468430 0.04 
1 1 1 -22 5  26 o 13.05575 1.805332  25.24865       6.409171 10.88117      30.0   30.51767       8.663753 18.87966       9.525246 14.16177 2.266030 10.79230 3.033552 3.369462       3.786467 0.03 
1 1 1 -22 5  27 o 4.016608 1.873341  -4.209347      5.158119 7.508225      -103.8 -9.205359      6.652606 3.321389       8.167683 4.063573 1.959738 6.560210 2.719787 -2.496637      3.352285 0.00 
1 1 1 -22 5  28 o 14.85357 1.807145  33.22448       7.345393 6.638607      -173.7 36.33957       10.11944 29.75534       10.67905 15.08786 2.487178 13.28646 2.953354 1.801397       3.861134 0.02 
1 1 1 -22 5  29 o 16.99660 2.484734  47.05470       11.45059 6.092950      40.7   0.000000       0.000000 47.05470       11.45059 ?        ?        16.99660 2.484734 ?              ?        0.02 
1 1 1 -22 5  30 o 6.786399 2.813253  5.496284       8.737349 5.369584      -58.9  18.90241       16.26498 0.5847668E-01  10.35890 9.593173 3.891568 6.234782 2.811542 3.358391       4.800944 0.01 
1 1 1 -22 5  31 o 8.273230 2.889851  12.66963       8.219461 3.767925      51.6   -4.098574      12.29807 26.20705       11.04999 6.036075 2.839884 11.41187 3.287305 -5.375793      4.344113 0.01 
1 1 1 -22 5  32 o 9.606940 3.614573  21.93922       13.18325 3.377279      -143.2 21.93922       13.18325 0.000000       0.000000 9.606940 3.614573 ?        ?        ?              ?        0.01 
1 1 1 -22 5  33 o 5.748158 2.682845  -1.278743      10.60955 0.7204984     0.3    -1.722929      12.75536 -0.2814927     19.11227 6.072637 2.867811 6.912200 3.330567 -0.8395638     4.395113 0.00 
1 1 1 -22 6  1  f 90.88091 1.854665  1156.879       47.09219 53.87951      143.0  1235.016       94.39707 1130.990       54.33663 93.48145 3.621133 89.81470 2.165382 3.666748       4.219180 0.17 
1 1 1 -22 6  2  o 36.15643 1.666883  183.3906       16.79311 66.20596      -11.7  182.2744       24.41018 184.3935       23.13888 35.95923 2.444212 36.18704 2.300556 -0.2278099     3.356595 0.09 
1 1 1 -22 6  3  o 24.50226 1.994233  84.66615       13.53395 27.70142      103.2  90.48804       19.86315 79.62122       18.49029 25.21440 2.870669 23.63369 2.858278 1.580709       4.050987 0.02 
1 1 1 -22 6  4  o 96.83447 1.548755  1312.242       41.90092 6.490944      142.1  1327.390       60.97365 1298.688       57.67735 97.29684 2.243017 96.25453 2.144733 1.042305       3.103387 0.02 
1 1 1 -22 6  5  o 95.14803 1.753470  1267.619       46.61321 31.19565      -164.3 1230.684       57.59314 1337.759       79.36572 93.68919 2.200242 97.50266 2.916717 -3.813461      3.653533 0.12 
1 1 1 -22 6  6  o 102.7963 1.839281  1480.038       52.82462 13.80436      43.9   1473.209       64.62920 1493.783       91.68672 102.4911 2.257001 102.9540 3.191368 -0.4629288     3.908821 0.06 
1 1 1 -22 6  7  o 39.05433 1.512091  213.7776       16.46784 42.80565      -33.5  219.9899       25.27833 209.1971       21.70585 39.53392 2.298501 38.58236 2.020662 0.9515686      3.060421 0.07 
1 1 1 -22 6  8  f 58.20281 1.404266  474.0114       22.83517 13.39740      87.0   467.7072       33.95341 479.2178       30.85595 57.71641 2.109134 58.45182 1.891919 -0.7354126     2.833338 0.04 
1 1 1 -22 6  9  o 48.16299 1.429780  324.9217       19.21819 29.95702      8.0    347.0510       29.41918 308.4485       25.38263 49.69861 2.123625 46.87090 1.942517 2.827713       2.878047 0.07 
1 1 1 -22 6  10 o 55.92461 1.406572  438.0060       21.95992 11.75806      -51.2  468.4716       34.12764 416.4785       28.68793 57.74755 2.118843 54.47660 1.887710 3.270954       2.837771 0.03 
1 1 1 -22 6  11 o 113.6250 2.233227  1812.838       70.89534 55.44856      144.7  0.000000       0.000000 1812.838       70.89534 ?        ?        113.6250 2.233227 ?              ?        0.32 
1 1 1 -22 6  12 o 20.24504 2.160620  58.20011       12.03236 10.88018      7.7    62.18298       19.22701 55.63617       15.42652 20.69405 3.446658 19.66014 2.895056 1.033907       4.501200 0.01 
1 1 1 -22 6  13 o 18.79190 2.271235  50.35880       11.68297 25.32124      -70.7  36.85178       17.73069 60.72273       15.53131 15.78310 4.012679 20.57003 2.773048 -4.786928      4.877641 0.03 
1 1 1 -22 6  14 o 10.28221 3.194915  14.91874       10.14295 16.32278      -42.1  13.98606       15.86309 15.56378       13.19204 10.92464 3.991654 10.82333 3.665555 0.1013107      5.419373 0.01 
1 1 1 -22 6  15 o 7.432028 3.006673  3.412088       9.678887 38.30031      -125.3 -11.88284      14.58147 15.45902       12.94094 6.904853 3.196126 10.74960 3.630547 -3.844744      4.836951 0.02 
1 1 1 -22 6  16 o 12.65294 3.363400  23.65655       12.09304 17.40380      4.0    36.73094       15.27211 1.678262       19.80091 15.72459 3.559436 9.828289 4.164585 5.896304       5.478444 0.02 
1 1 1 -22 6  17 o 40.60915 1.632640  232.1574       18.48583 32.14181      94.4   220.3416       22.77931 254.9476       31.63612 39.46698 2.073106 42.28651 2.691726 -2.819538      3.397522 0.11 
1 1 1 -22 6  18 o 28.69697 1.591467  116.1968       12.70985 20.70888      -62.3  110.4687       18.29267 121.5429       17.67227 27.80725 2.377335 29.22687 2.179909 -1.419626      3.225481 0.06 
1 1 1 -22 6  19 o 29.85663 1.258321  125.3908       10.47293 24.21728      133.2  126.0201       18.62182 125.0997       12.66584 29.70600 2.260689 29.77339 1.527740 -0.6738853E-01 2.728499 0.07 
1 1 1 -22 6  20 o 11.86663 2.133212  20.59955       6.812510 5.606183      9.9    42.66683       15.73383 15.50790       7.557690 16.80901 3.465487 10.20851 2.632725 6.600496       4.352107 0.01 
1 1 1 -22 6  21 o 18.33624 1.636063  47.91669       8.293542 26.68839      -70.1  42.38791       17.73668 49.46378       9.382428 16.53920 3.901901 18.58675 1.830491 -2.047544      4.309935 0.06 
1 1 1 -22 6  22 o 35.27828 1.275442  175.6871       12.55058 12.10584      131.6  148.5019       23.62912 186.3706       14.81281 31.86268 2.679119 36.27687 1.464504 -4.414190      3.053269 0.05 
1 1 1 -22 6  23 o 32.71610 1.118639  151.0140       10.20994 15.40609      71.9   167.9354       15.18263 137.0443       13.79498 34.33341 1.587069 31.00409 1.597934 3.329317       2.252151 0.07 
1 1 1 -22 6  24 o 8.727272 2.160643  11.49694       5.240042 22.74462      1.4    12.17320       7.108197 10.69200       7.755061 8.964409 2.652066 8.548821 2.808595 0.4155874      3.862856 0.03 
1 1 1 -22 6  25 f 31.70052 2.199612  148.5738       19.36072 7.055699      -87.1  144.9444       23.70131 155.8522       33.56388 30.80919 2.783468 30.62445 4.019726 0.1847477      4.889365 0.04 
1 1 1 -22 6  26 o 34.83159 1.228415  173.2639       11.93573 11.34713      -168.7 194.4216       17.75273 155.8105       16.12391 36.49905 1.745959 32.64325 1.774609 3.855801       2.489500 0.08 
1 1 1 -22 6  27 o 31.66578 1.329041  144.5175       11.73202 4.891794      -135.4 144.6162       16.40902 144.4142       16.78038 31.19130 1.891844 31.12200 1.939490 0.6929970E-01  2.709371 0.03 
1 1 1 -22 6  28 o 14.49427 1.800769  31.71995       7.135527 8.229990      -63.9  34.38353       9.798304 28.71230       10.41195 14.63724 2.484719 13.01934 2.933025 1.617896       3.844017 0.03 
1 1 1 -22 6  29 o 5.578359 2.431771  0.8533362      7.124267 1.118120      42.0   21.40632       11.00237 -13.98614      9.348848 10.68344 3.328775 4.539123 2.219363 6.144322       4.000790 0.00 
1 1 1 -22 6  30 o 4.981733 2.307011  -3.408060      7.610200 5.598328      117.7  -10.65677      11.55519 2.144449       10.11327 5.376774 2.590479 6.443844 2.850039 -1.067070      3.851403 0.01 
1 1 1 -22 6  31 o 5.747837 2.612022  -0.3538071     9.149179 5.528942      -164.7 3.341631       11.83423 -5.844186      14.42474 6.757366 3.029603 6.257000 2.982141 0.5003653      4.251077 0.01 
1 1 1 -22 6  32 o 7.699422 3.161493  11.37912       10.89468 11.45855      41.2   21.99489       13.00209 -13.64113      19.96104 9.576096 3.592472 6.383345 3.145389 3.192751       4.774864 0.02 
1 1 1 -22 7  1  o 50.44535 1.542705  356.5381       21.71721 35.23349      -54.5  344.5122       31.19599 367.8467       30.25135 49.50188 2.261596 51.17350 2.120464 -1.671619      3.100191 0.07 
1 1 1 -22 7  2  f 7.053472 3.239097  -10.65196      14.55785 22.39897      107.7  56.22216       44.86119 -18.52309      15.39076 20.18437 6.759286 6.591768 3.124005 13.59260       7.446299 0.00 
1 1 1 -22 7  3  o 46.18184 1.523915  298.8145       19.63576 15.73887      171.1  311.9131       29.22924 288.0414       26.50807 47.10698 2.227168 45.28011 2.101094 1.826866       3.061841 0.03 
1 1 1 -22 7  4  o 24.03003 2.022558  81.49603       13.45302 55.25208      -47.5  91.52234       20.71158 74.17866       17.69375 25.33520 2.983138 22.79797 2.839234 2.537233       4.118296 0.05 
1 1 1 -22 7  5  o 43.43950 1.835843  264.7871       22.23059 34.08183      172.7  253.7990       27.25053 286.6490       38.43764 42.47142 2.305144 45.02497 3.074011 -2.553547      3.842295 0.06 
1 1 1 -22 7  6  o 30.60876 1.713238  131.6052       14.59276 37.47394      78.3   125.9104       22.44253 135.7766       19.20760 29.80867 2.724853 31.03327 2.230182 -1.224600      3.521155 0.05 
1 1 1 -22 7  7  o 55.02985 1.647574  424.3995       25.30258 5.930760      -42.2  420.7311       32.93021 429.6870       39.53489 54.72836 2.157860 55.24579 2.568388 -0.5174255     3.354546 0.01 
1 1 1 -22 7  8  f 92.97770 1.501534  1210.094       39.00540 22.95030      -103.8 1192.221       56.46404 1226.409       53.94601 92.18287 2.192355 93.51804 2.064682 -1.335175      3.011533 0.10 
1 1 1 -22 7  9  o 52.30861 1.426222  383.2565       20.82408 19.04129      15.2   363.8431       31.55066 398.2412       27.71933 50.86687 2.225435 53.27217 1.865272 -2.405300      2.903756 0.05 
1 1 1 -22 7  10 o 12.65982 3.226616  23.49005       11.44453 67.26985      106.8  -5.658500      20.24498 37.17970       13.87411 9.170522 4.045245 15.95036 3.224327 -6.779836      5.173035 0.04 
1 1 1 -22 7  11 o 50.28841 1.407712  354.3285       19.75901 25.30902      -15.6  351.1596       29.67087 356.8536       26.48641 49.96733 2.130252 50.40853 1.883966 -0.4412003     2.843818 0.07 
1 1 1 -22 7  12 o 65.37022 1.613991  598.8519       29.47758 28.17039      -105.0 640.1381       58.93262 585.0758       34.04212 67.21745 3.146807 64.54878 1.889668 2.668663       3.670591 0.10 
1 1 1 -22 7  13 o 15.89555 3.060102  36.91531       13.09697 6.420448      -141.6 30.88017       31.04642 38.22182       14.44522 15.60958 5.600673 16.13521 3.315292 -0.5256290     6.508356 0.01 
1 1 1 -22 7  14 o 37.65104 1.451610  198.9721       15.24134 10.25503      -30.8  188.5002       22.49674 207.8566       20.72155 36.52929 2.214689 38.41393 1.936986 -1.884647      2.942238 0.02 
1 1 1 -22 7  15 o 23.25867 2.134029  76.81140       13.71301 20.10566      162.6  70.34319       17.58957 86.83497       21.89647 22.08861 2.921791 24.49117 3.282612 -2.402559      4.394588 0.03 
1 1 1 -22 7  16 o 7.279041 2.959617  3.103773       9.432820 28.48518      33.6   3.534026       14.16962 2.761348       12.64092 8.699964 3.592297 8.164531 3.384123 0.5354328      4.935270 0.01 
1 1 1 -22 7  17 o 30.27433 1.803893  129.5313       15.18877 39.51110      169.1  114.9279       18.59248 158.8314       26.33574 28.38909 2.365573 33.26240 2.861668 -4.873310      3.712826 0.10 
1 1 1 -22 7  18 f 58.03727 1.337586  473.0526       21.68900 7.686411      -69.4  471.2002       31.33057 474.7574       30.05492 57.72103 1.945560 57.96991 1.858076 -0.2488785     2.690288 0.04 
1 1 1 -22 7  19 o 11.29687 2.380444  18.83889       7.275814 15.70998      -69.1  6.462492       22.07428 20.34734       7.706461 10.74109 4.463753 11.74034 2.429578 -0.9992533     5.082120 0.02 
1 1 1 -22 7  20 o 22.86336 1.436746  73.93642       9.131237 16.09309      -95.4  79.84121       18.21828 71.95538       10.55239 23.35842 2.850578 22.50014 1.691002 0.8582745      3.314406 0.04 
1 1 1 -22 7  21 o 17.33221 1.651916  42.90656       7.902684 7.080194      -10.3  46.41945       17.63312 42.02362       8.840215 17.33908 3.749269 17.09576 1.881910 0.2433186      4.195069 0.02 
1 1 1 -22 7  22 o 31.26507 1.318120  138.2282       11.48814 4.690708      169.9  114.9020       22.36253 146.5914       13.39012 27.84128 2.918198 32.14338 1.495112 -4.302094      3.278908 0.02 
1 1 1 -22 7  23 o 15.12918 1.509568  32.83472       6.295769 15.43247      52.2   30.04646       9.021667 35.48161       8.789975 14.20313 2.356001 15.56126 2.073314 -1.358131      3.138371 0.03 
1 1 1 -22 7  24 o 27.53553 1.217146  107.6039       9.340551 13.93285      177.5  128.8145       13.71135 89.23731       12.75907 29.94301 1.645305 24.81132 1.853999 5.131683       2.478778 0.06 
1 1 1 -22 7  25 o 19.35609 1.424682  53.88214       7.650550 5.740427      -63.9  58.56328       10.77657 49.12564       10.86297 19.93675 1.960020 18.12955 2.188875 1.807205       2.938171 0.02 
1 1 1 -22 7  26 o 11.28928 2.367414  19.84778       7.228185 4.617434      -62.2  13.33129       7.956573 50.63012       17.29298 9.159075 2.826985 17.16915 3.713259 -8.010071      4.666919 0.01 
1 1 1 -22 7  27 f 9.928000 2.298474  15.57526       6.249538 11.44870      105.3  9.990618       8.393135 22.52434       9.362469 8.122135 2.912295 11.65161 2.890116 -3.529470      4.102954 0.02 
1 1 1 -22 7  28 o 22.46247 1.446963  74.01836       9.032534 4.082470      -10.7  92.72562       13.50982 58.89614       12.14653 24.65683 1.977679 19.34949 2.291248 5.307341       3.026719 0.02 
1 1 1 -22 7  29 o 21.65415 1.513644  69.80197       9.099811 11.64083      -142.4 88.22880       13.06987 52.46561       12.67725 23.85187 1.979076 17.70244 2.644113 6.149429       3.302737 0.06 
1 1 1 -22 7  30 o 22.51025 1.684804  77.50562       10.51909 8.520147      21.8   100.5261       16.29559 61.06059       13.77304 24.60087 2.401416 18.76767 2.704662 5.833200       3.616904 0.05 
1 1 1 -22 7  31 o 8.848269 3.185976  15.75356       10.05663 6.755210      -87.2  23.69043       12.88424 3.379130       16.08781 10.25223 3.615243 7.265313 3.360935 2.986921       4.936179 0.02 
1 1 1 -22 7  32 o 9.497942 3.382164  20.51323       11.30003 3.190765      106.0  32.19665       13.43082 -7.797387      20.90702 11.59574 3.686744 6.739503 3.300210 4.856240       4.948077 0.01 
1 1 1 -22 8  1  o 62.90104 1.497575  553.8757       26.31827 11.95201      48.5   556.0443       38.23743 551.9236       36.27904 62.91294 2.178682 62.69566 2.073985 0.2172852      3.008001 0.03 
1 1 1 -22 8  2  o 53.67669 1.499881  403.6203       22.47125 58.38540      -118.9 434.6923       33.45872 378.0885       30.32952 55.62444 2.157033 51.87924 2.096799 3.745197       3.008215 0.12 
1 1 1 -22 8  3  o 12.14174 3.890023  20.40479       14.93024 28.88597      -97.1  -27.17532      41.25258 27.57663       16.01600 11.94788 5.474011 13.79281 3.952802 -1.844929      6.751996 0.01 
1 1 1 -22 8  4  f 87.04450 1.784034  1061.382       43.38657 23.41847      86.5   1057.362       53.55227 1069.061       74.01430 86.78729 2.210368 87.07533 3.047049 -0.2880402     3.764337 0.08 
1 1 1 -22 8  5  o 39.30454 1.578555  216.6284       17.29931 52.09375      8.9    240.0181       26.54538 199.3617       22.80766 41.28982 2.310312 37.63631 2.178324 3.653511       3.175317 0.09 
1 1 1 -22 8  6  o 72.20354 1.446507  729.6522       29.18030 52.44952      -130.7 720.7349       43.18990 737.1413       39.58031 71.64598 2.160110 72.49055 1.956069 -0.8445663     2.914151 0.16 
1 1 1 -22 8  7  o 25.42301 1.865138  91.06381       13.15576 28.60208      -179.1 101.3155       21.25009 84.69276       16.75212 26.67340 2.898013 24.42786 2.489307 2.245539       3.820357 0.03 
1 1 1 -22 8  8  o 53.91092 1.850005  407.8394       27.82380 9.450113      -76.5  438.0898       40.80902 381.5620       38.03488 55.75212 2.627286 52.02302 2.625317 3.729095       3.714151 0.02 
1 1 1 -22 8  9  o 63.56937 1.396985  565.6583       24.81135 16.92591      95.6   575.2259       37.30648 558.0699       33.22433 63.99127 2.089466 63.06106 1.887876 0.9302139      2.816016 0.05 
1 1 1 -22 8  10 o 25.31643 1.813144  90.31627       12.73974 13.20238      136.4  71.18628       20.11803 103.1231       16.46073 22.19744 3.347963 27.00915 2.200409 -4.811705      4.006327 0.02 
1 1 1 -22 8  11 o 39.55133 1.507288  219.4427       16.62542 15.06837      -175.1 237.3434       26.08898 207.2026       21.57323 41.02710 2.285044 38.36594 2.019719 2.661156       3.049704 0.03 
1 1 1 -22 8  12 o 35.60957 1.563035  178.0572       15.51268 9.705010      -147.9 167.9797       24.25117 185.0364       20.18168 34.43746 2.538362 36.24336 2.000812 -1.805901      3.232109 0.02 
1 1 1 -22 8  13 o 60.45063 1.597019  512.7983       26.94892 27.36113      74.3   490.6071       52.33146 520.8071       31.43792 58.72729 3.201531 60.87428 1.850605 -2.146984      3.697910 0.10 
1 1 1 -22 8  14 o 22.91718 2.838854  75.46498       17.78836 23.21951      -64.8  63.30722       31.03835 81.41136       21.70691 20.41783 5.370208 23.68726 3.375374 -3.269430      6.342892 0.04 
1 1 1 -22 8  15 f 36.87460 1.477091  191.0710       15.18677 40.35645      140.7  183.3722       22.61394 197.3956       20.49652 35.98008 2.261022 37.39660 1.968655 -1.416523      2.997969 0.11 
1 1 1 -22 8  16 o 21.06781 1.932382  63.05719       11.24769 12.37313      -125.2 55.47608       16.67586 69.38474       15.23491 19.46565 3.175642 21.98469 2.526177 -2.519043      4.057865 0.02 
1 1 1 -22 8  17 o 33.28157 1.526645  156.0506       14.15776 10.86896      -176.8 164.0315       21.28741 149.7205       18.95852 33.95728 2.256577 32.47530 2.100762 1.481976       3.083073 0.03 
1 1 1 -22 8  18 o 44.89228 1.937608  285.4460       24.24513 15.45563      -104.3 279.7740       34.70962 290.8503       33.88099 44.10178 2.831941 45.02558 2.705792 -0.9238014     3.916785 0.07 
1 1 1 -22 8  19 o 19.00218 1.557529  51.23745       8.196451 20.43579      10.4   58.85982       17.13969 48.97747       9.332783 19.92706 3.185821 18.52084 1.827381 1.406221       3.672707 0.04 
1 1 1 -22 8  20 o 28.15648 1.509585  112.1910       11.83194 7.328782      -49.7  74.16631       20.43576 131.3652       14.51166 22.26076 3.392903 30.41918 1.714432 -8.158422      3.801456 0.02 
1 1 1 -22 8  21 o 41.29101 1.239567  240.3618       14.28382 15.99113      141.4  234.7552       26.59118 242.6356       16.93443 40.32218 2.370847 41.41111 1.465982 -1.088928      2.787475 0.09 
1 1 1 -22 8  22 o 17.17784 1.718881  42.41787       8.138765 9.011939      -4.4   40.90117       18.70833 42.77192       9.038917 15.93040 4.159272 17.19283 1.914154 -1.262423      4.578595 0.02 
1 1 1 -22 8  23 o 17.92792 1.918065  46.73216       9.458239 1.652056      -75.1  51.07402       19.39045 45.37658       10.83458 17.70234 4.013416 17.53045 2.265004 0.1718922      4.608444 0.00 
1 1 1 -22 8  24 o 7.537535 2.297699  8.464668       5.276718 9.923319      -122.6 17.01983       7.081312 -2.216717      7.912492 10.52242 2.454007 5.588984 2.493528 4.933434       3.498547 0.01 
1 1 1 -22 8  25 o 13.76148 1.707439  27.82043       6.424056 3.191932      176.7  33.94770       8.728527 20.57893       9.489020 15.02659 2.139440 11.30065 2.967871 3.725936       3.658615 0.01 
1 1 1 -22 8  26 f 7.233795 2.398706  7.805273       5.652327 7.922697      70.5   4.519340       7.391374 12.43336       8.771956 6.634292 2.646904 8.889312 2.989047 -2.255020      3.992556 0.01 
1 1 1 -22 8  27 o 7.963323 2.480507  10.06605       6.109877 6.100001      138.3  13.11828       8.154340 6.158949       9.225875 8.936065 2.875990 7.304697 2.942468 1.631368       4.114540 0.01 
1 1 1 -22 8  28 o 12.05161 2.151925  22.95855       6.979861 8.703966      -144.6 20.23797       9.468320 26.19678       10.32988 10.71785 3.028622 12.22325 3.038005 -1.505403      4.289758 0.02 
1 1 1 -22 8  29 o 10.93180 2.595120  20.42558       7.806886 7.193432      -98.2  11.78445       10.85125 29.69730       11.24022 8.334981 3.243049 12.68486 3.178419 -4.349883      4.540894 0.02 
1 1 1 -22 8  30 o 9.688309 3.134187  18.28839       9.676170 9.970679      41.2   18.24855       12.65197 18.34452       15.01874 9.349704 3.535870 9.251111 3.744342 0.9859276E-01  5.149998 0.02 
1 1 1 -22 8  31 o 18.42797 2.489406  58.99121       12.48944 3.761179      57.4   63.01775       15.01239 49.93918       22.50905 18.20646 3.059718 12.44479 4.713999 5.761667       5.619934 0.02 
1 1 1 -22 8  32 o 6.625339 2.915979  5.473581       10.46444 4.543648      -99.4  9.004791       12.37465 -3.389753      19.60512 7.299197 3.192956 6.820882 3.307467 0.4783144      4.597207 0.01 
1 1 1 -22 9  1  o 15.50810 3.112731  35.12380       13.01766 19.50730      147.3  9.788501       17.80874 64.19312       19.07601 10.60460 4.146418 21.06115 3.354262 -10.45656      5.333279 0.01 
1 1 1 -22 9  2  o 90.48785 1.826075  1147.693       46.16573 8.508554      165.0  1171.207       57.25831 1104.009       78.04250 91.33176 2.243912 88.39655 3.165093 2.935204       3.879814 0.03 
1 1 1 -22 9  3  o 12.38648 3.370490  22.37862       11.97257 3.745700      124.5  11.87387       17.56333 31.49746       16.36378 10.90092 4.155824 14.65214 3.920504 -3.751220      5.713250 0.00 
1 1 1 -22 9  4  o 57.06924 1.468366  456.2322       23.39302 32.69147      159.8  471.3726       35.39882 444.4940       31.16887 57.91183 2.191770 56.26511 1.985878 1.646725       2.957629 0.08 
1 1 1 -22 9  5  o 72.75733 1.725993  741.6535       35.08542 26.21131      -55.8  747.6554       74.05325 739.9163       39.84083 72.59306 3.663060 72.61441 1.965596 -0.2135468E-01 4.157112 0.08 
1 1 1 -22 9  6  o 59.70666 1.431558  499.0182       23.88045 39.90596      -41.4  498.0253       36.24977 499.7794       31.74156 59.52707 2.183315 59.67489 1.906265 -0.1478233     2.898398 0.11 
1 1 1 -22 9  7  o 19.65785 2.355666  55.05485       12.68046 38.32602      117.3  62.77250       22.71360 51.56033       15.28401 20.67609 4.076891 18.89958 2.994184 1.776510       5.058279 0.04 
1 1 1 -22 9  8  o 65.05489 1.408680  592.4796       25.60372 55.59868      40.3   609.1357       39.17696 580.0617       33.82747 65.83782 2.132641 64.28770 1.885386 1.550125       2.846548 0.18 
1 1 1 -22 9  9  o 27.41580 2.059356  106.0955       15.65876 45.30419      -166.2 112.7571       21.28427 98.23600       23.11900 28.15998 2.739902 26.17092 3.230325 1.989058       4.235807 0.06 
1 1 1 -22 9  10 o 31.84629 1.607970  142.4883       14.26067 41.47938      -11.6  148.9302       23.11769 138.5311       18.11884 32.41937 2.573384 31.33900 2.081143 1.080370       3.309601 0.07 
1 1 1 -22 9  11 o 50.49603 1.404451  357.4236       19.79486 4.289522      168.7  347.3719       30.14104 365.0471       26.24910 49.66072 2.177667 50.96905 1.846355 -1.308331      2.855042 0.01 
1 1 1 -22 9  12 o 66.54453 1.391330  620.3925       25.86744 29.53594      -155.1 613.5853       38.31028 626.0964       35.06846 66.02845 2.079290 66.74334 1.882487 -0.7148895     2.804854 0.12 
1 1 1 -22 9  13 o 64.71707 1.616247  587.6649       29.22385 18.61130      109.3  575.0392       36.62990 609.7736       48.47183 63.89952 2.054434 65.62926 2.648954 -1.729740      3.352261 0.08 
1 1 1 -22 9  14 o 48.40538 1.628481  329.3489       21.99219 9.962376      56.3   343.5586       45.33212 324.9752       25.15005 48.96625 3.333463 48.03371 1.877670 0.9325371      3.825914 0.04 
1 1 1 -22 9  15 o 11.14333 3.499789  17.70118       12.13696 7.255171      98.7   28.05379       29.66166 15.61929       13.30146 14.88081 5.454903 10.79419 3.680376 4.086620       6.580359 0.01 
1 1 1 -22 9  16 o 18.07402 2.202839  46.86554       10.89417 20.13073      -21.8  45.79961       16.64226 47.66479       14.41088 17.53714 3.519060 18.04767 2.960538 -0.5105305     4.598757 0.03 
1 1 1 -22 9  17 o 38.45652 1.611713  208.5728       17.27845 12.12071      49.9   232.0310       31.14541 198.1432       20.76723 40.19509 2.790714 37.38614 1.995415 2.808956       3.430709 0.05 
1 1 1 -22 9  18 o 42.21708 1.196650  250.4344       14.10028 13.41314      -153.3 244.7134       25.57679 252.9324       16.90049 41.43924 2.217213 42.37473 1.429564 -0.9354935     2.638122 0.06 
1 1 1 -22 9  19 o 8.369448 3.172210  7.635047       10.19667 23.17248      -29.7  -0.2982045     16.56216 12.47754       12.93976 8.648784 3.739337 9.940031 3.609160 -1.291247      5.196987 0.02 
1 1 1 -22 9  20 o 66.15051 1.213960  615.7219       22.43615 19.78116      160.2  623.2653       38.62979 611.8820       27.56125 66.05428 2.095851 65.81983 1.498757 0.2344513      2.576600 0.16 
1 1 1 -22 9  21 o 20.40788 1.614264  59.42321       9.129230 12.48304      95.2   45.73272       20.32715 62.88237       10.21768 16.88737 4.298079 20.95609 1.761432 -4.068712      4.645010 0.03 
1 1 1 -22 9  22 o 55.07698 1.384337  429.9684       21.28523 3.311333      70.8   435.5412       34.20337 426.4461       27.19227 54.79964 2.238699 54.59043 1.785264 0.2092094      2.863380 0.03 
1 1 1 -22 9  23 o 28.78790 1.403000  118.0832       11.25041 4.045692      -126.5 86.29800       22.28930 128.9493       13.03235 23.41582 3.515492 30.01800 1.559270 -6.602177      3.845778 0.02 
1 1 1 -22 9  24 o 26.73024 1.460249  102.5014       10.86396 22.20030      13.3   80.70295       20.74389 110.7400       12.75274 22.44534 3.415469 27.68398 1.656360 -5.238632      3.795913 0.11 
1 1 1 -22 9  25 f 12.90577 2.418784  25.78487       8.401142 16.29692      -171.6 38.04162       20.28316 23.24672       9.230106 14.25674 4.530391 12.05675 2.794707 2.199987       5.323047 0.04 
1 1 1 -22 9  26 o 5.895738 2.266764  3.998651       5.254736 3.848382      148.8  5.701044       6.715689 1.310730       8.438568 6.744408 2.570139 6.237280 2.682696 0.5071273      3.715168 0.00 
1 1 1 -22 9  27 o 17.66153 1.606492  46.20362       7.840502 8.813828      -12.5  59.48284       10.93515 32.15436       11.24774 19.75311 2.009369 13.75998 3.009709 5.993126       3.618828 0.03 
1 1 1 -22 9  28 o 16.97559 1.723864  43.60990       8.062695 4.302427      -177.2 61.73019       11.28561 24.71982       11.52284 19.91077 2.058383 11.48495 3.371086 8.425817       3.949831 0.02 
1 1 1 -22 9  29 o 5.258440 2.442608  -3.890790      8.630527 1.300096      171.1  11.33638       11.03439 -27.88420      13.85111 8.189287 3.244854 4.895922 2.446824 3.293365       4.063992 0.00 
1 1 1 -22 9  30 o 10.00984 3.385302  20.85125       11.25175 6.882491      -79.3  14.24273       14.01634 32.82809       18.86920 8.534251 3.552626 11.05273 4.283170 -2.518482      5.564773 0.02 
1 1 1 -22 9  31 o 6.843826 2.950963  6.368153       10.25999 3.772045      -170.8 1.053919       13.11349 14.75565       16.47457 6.539195 3.028305 8.321278 3.660713 -1.782083      4.750942 0.01 
1 1 1 -22 9  32 o 8.893658 3.949067  23.43226       19.60578 2.085440      79.2   23.43226       19.60578 0.000000       0.000000 8.893658 3.949067 ?        ?        ?              ?        0.01 
1 1 1 -22 10 1  o 34.92470 2.089243  171.8871       20.29284 18.74574      -30.0  180.3782       24.30722 152.3575       36.86385 35.72282 2.450287 32.44069 4.163078 3.282124       4.830645 0.03 
1 1 1 -22 10 2  o 18.08171 2.710460  47.05231       13.27141 6.041931      -171.1 47.36211       19.60464 46.79025       18.03115 17.90458 4.018019 17.83619 3.738121 0.6838417E-01  5.487989 0.01 
1 1 1 -22 10 3  o 65.84135 1.480395  607.0773       27.23248 11.93801      33.1   611.6908       40.41904 603.2420       36.85264 65.95812 2.196408 65.53408 2.015148 0.4240417      2.980777 0.04 
1 1 1 -22 10 4  o 76.11012 1.482617  811.1964       31.52697 32.33735      45.2   814.7598       46.63367 808.1967       42.78613 76.13555 2.194597 75.86353 2.020440 0.2720184      2.983024 0.11 
1 1 1 -22 10 5  o 72.95819 1.585462  745.6670       32.31773 62.74947      -98.6  772.0998       55.70176 732.2540       39.67899 73.99609 2.698842 72.21796 1.968384 1.778137       3.340402 0.21 
1 1 1 -22 10 6  o 53.62709 1.710480  403.4854       25.59513 32.09793      143.1  431.2148       61.74618 397.7321       28.12530 54.90790 4.053567 53.21688 1.894656 1.691013       4.474498 0.08 
1 1 1 -22 10 7  o 64.94588 1.420186  590.6237       25.76959 32.68213      69.0   569.6039       38.39690 607.8513       34.76116 63.64462 2.162494 65.79910 1.892845 -2.154488      2.873889 0.11 
1 1 1 -22 10 8  o 64.54236 1.403087  583.3373       25.30115 9.977194      -98.2  589.2224       38.47263 578.8524       33.58565 64.73086 2.130206 64.20607 1.874269 0.5247879      2.837369 0.03 
1 1 1 -22 10 9  o 41.55061 1.461187  242.1456       16.93626 14.74855      122.6  236.7529       26.85905 245.7050       21.82115 40.95309 2.357394 41.80180 1.873167 -0.8487167     3.010990 0.03 
1 1 1 -22 10 10 o 18.95982 2.266067  51.28247       11.76636 30.80271      -41.2  50.34020       19.93604 51.78616       14.57580 18.43862 3.986237 18.94441 2.841377 -0.5057983     4.895254 0.03 
1 1 1 -22 10 11 o 48.26933 1.728608  327.3861       23.27432 14.13061      -31.3  327.8099       30.07265 326.7531       36.75300 48.20581 2.238976 48.00928 2.751564 0.1965294      3.547410 0.04 
1 1 1 -22 10 12 o 44.70228 1.423257  280.3936       17.75293 31.83924      73.5   294.1337       27.24021 270.2488       23.40649 45.65955 2.141309 43.80589 1.917105 1.853668       2.874108 0.09 
1 1 1 -22 10 13 o 36.02570 1.496019  182.3896       15.02499 21.61708      8.6    178.3803       22.89237 185.4236       19.91457 35.47786 2.322290 36.24529 1.974017 -0.7674255     3.047913 0.06 
1 1 1 -22 10 14 o 24.84724 2.119138  87.70888       14.57093 43.74130      161.3  96.68832       19.29649 75.79678       22.22532 25.96844 2.698956 22.71086 3.624465 3.257587       4.518972 0.09 
1 1 1 -22 10 15 o 46.95179 1.639293  310.4109       21.47103 33.51527      -14.6  313.3984       27.50023 305.7462       34.36281 47.05956 2.096861 46.29663 2.667913 0.7629280      3.393315 0.14 
1 1 1 -22 10 16 o 21.08622 3.634613  66.09541       20.63953 30.14123      21.8   0.000000       0.000000 66.09541       20.63953 ?        ?        21.08622 3.634613 ?              ?        0.06 
1 1 1 -22 10 17 o 45.97770 1.345005  297.3490       17.25897 18.46992      173.6  288.2565       27.98643 302.9291       21.92435 44.99804 2.233069 46.31377 1.697231 -1.315735      2.804851 0.09 
1 1 1 -22 10 18 o 37.18721 1.383496  194.8850       14.34910 22.19873      -129.4 179.3550       24.12439 203.3871       17.84988 35.33870 2.458737 37.91024 1.689508 -2.571541      2.983258 0.09 
1 1 1 -22 10 19 o 16.83274 1.762396  40.55860       8.165651 4.653800      -17.2  47.60654       18.91990 38.94526       9.052131 17.53879 3.955661 16.43029 2.014015 1.108494       4.438864 0.01 
1 1 1 -22 10 20 o 27.45410 1.407441  106.6911       10.75961 14.77373      -156.6 97.27773       22.73092 109.4092       12.21467 25.49206 3.266514 27.75508 1.581722 -2.263018      3.629319 0.05 
1 1 1 -22 10 21 f 24.31429 3.365679  89.98483       22.25120 12.03959      2.0    89.98483       22.25120 0.000000       0.000000 24.31429 3.365679 ?        ?        ?              ?        0.04 
1 1 1 -22 10 22 o 9.617926 2.464803  14.05610       6.653007 18.99352      60.1   38.66470       19.94122 10.97385       7.057367 15.21036 4.426403 8.594721 2.664098 6.615636       5.166281 0.03 
1 1 1 -22 10 23 o 7.335522 2.604676  7.247710       6.697479 13.04728      -155.5 -13.74398      18.32076 10.48577       7.195518 7.400468 3.476918 8.395317 2.701587 -0.9948492     4.403128 0.02 
1 1 1 -22 10 24 o 18.20761 1.960382  49.01110       9.815559 9.251346      -52.2  19.59373       36.06265 51.36477       10.20067 12.38459 5.433212 18.62812 1.990795 -6.243527      5.786455 0.03 
1 1 1 -22 10 25 o 8.698102 2.245002  11.77068       5.492559 11.03260      151.7  15.20112       7.295296 7.281482       8.345506 9.767977 2.619521 7.525135 2.865702 2.242842       3.882543 0.02 
1 1 1 -22 10 26 o 9.955856 2.305762  15.68805       6.287349 7.904949      -22.4  8.237829       8.400694 25.17595       9.480159 7.668357 2.885340 12.37763 2.806295 -4.709274      4.024982 0.02 
1 1 1 -22 10 27 o 8.306365 2.435061  11.23429       6.015501 7.041544      -116.4 11.62163       7.952298 10.71617       9.197258 8.400702 2.845962 8.224077 3.033639 0.1766243      4.159623 0.01 
1 1 1 -22 10 28 o 15.77633 2.121111  39.36216       9.112658 18.09965      99.7   61.41985       12.00798 9.408778       13.99307 19.63164 2.228681 8.236879 3.496046 11.39476       4.146005 0.06 
1 1 1 -22 10 29 o 7.775764 3.076798  10.01912       9.908432 3.657655      -69.3  5.611206       12.01229 19.40276       17.52648 7.241561 3.157221 9.483485 3.962106 -2.241924      5.066195 0.01 
1 1 1 -22 10 30 o 16.07692 2.643692  45.60912       11.46235 6.015124      -28.1  38.93926       14.40475 57.12284       18.92584 13.31130 3.726523 15.33756 4.263294 -2.026254      5.662389 0.03 
1 1 1 -22 10 31 o 14.23001 4.269319  53.88980       18.32015 4.339683      -174.2 75.10928       22.42742 11.33610       31.76001 16.14399 4.693117 8.214125 4.031592 7.929863       6.187008 0.02 
1 1 1 -22 11 1  o 32.76956 2.039023  151.4326       18.57576 5.736584      79.9   164.3741       23.67406 130.7012       29.96360 34.06773 2.504756 30.11223 3.635025 3.955503       4.414432 0.01 
1 1 1 -22 11 2  o 49.18823 1.543774  339.3898       21.18935 26.78364      36.9   348.2306       31.06397 331.6970       28.97726 49.71260 2.242328 48.53409 2.142254 1.178505       3.101176 0.07 
1 1 1 -22 11 3  o 48.94476 1.511496  335.9633       20.64445 27.14702      -7.6   388.5883       31.88503 297.9787       27.08908 52.53577 2.177022 46.00402 2.113241 6.531750       3.034010 0.07 
1 1 1 -22 11 4  o 48.12674 1.611564  324.9954       21.63873 33.89396      -124.9 291.6143       34.93222 345.7795       27.56396 45.38523 2.768032 49.58631 1.993679 -4.201084      3.411269 0.08 
1 1 1 -22 11 5  o 35.80010 1.590783  179.9706       15.87158 51.46380      116.5  176.7560       24.65145 182.2465       20.74281 35.34140 2.512987 35.96172 2.073295 -0.6203194     3.257860 0.10 
1 1 1 -22 11 6  o 66.94695 1.441835  627.7938       26.96853 8.609778      -109.2 592.1279       40.29563 656.7304       36.29573 64.85878 2.227015 68.37815 1.901732 -3.519371      2.928511 0.03 
1 1 1 -22 11 7  o 12.03489 3.569484  20.88288       12.86341 16.23144      -24.5  50.13015       41.25058 17.73248       13.53850 18.98215 6.481032 11.35925 3.709703 7.622909       7.467641 0.01 
1 1 1 -22 11 8  o 41.81377 1.470049  245.2864       17.14690 38.90049      -65.4  245.1957       27.19905 245.3462       22.08935 41.66938 2.345757 41.75966 1.898245 -0.9028625E-01 3.017600 0.09 
1 1 1 -22 11 9  o 18.49560 2.224258  48.81858       11.26343 30.37896      100.6  48.47307       19.03461 49.00475       13.97217 18.09431 3.881571 18.41986 2.803281 -0.3255424     4.788003 0.03 
1 1 1 -22 11 10 o 18.35071 2.823741  48.70829       14.01390 31.59902      -36.9  40.48950       19.38203 57.71174       20.28617 16.48038 4.198300 19.78138 3.808750 -3.300999      5.668536 0.04 
1 1 1 -22 11 11 o 18.85737 2.137803  50.70112       11.06466 12.77706      119.1  37.07735       18.11901 58.80283       13.97250 15.76878 4.081386 20.25223 2.524024 -4.483456      4.798792 0.02 
1 1 1 -22 11 12 o 18.55409 2.763016  49.82604       13.88675 37.81859      49.2   59.38426       18.96856 38.78642       20.38557 20.10575 3.504090 16.09443 4.405697 4.011318       5.629282 0.05 
1 1 1 -22 11 13 o 29.93557 1.927066  126.7225       16.03179 14.37999      -10.0  129.3071       21.33169 123.3679       24.30242 30.10290 2.560612 29.27970 3.013785 0.8231983      3.954698 0.03 
1 1 1 -22 11 14 o 52.87162 1.873801  394.4123       27.63566 23.45504      -120.0 396.4579       39.48247 392.4474       38.69488 52.73392 2.688680 52.48190 2.647513 0.2520256      3.773371 0.11 
1 1 1 -22 11 15 o 9.116778 3.419982  9.212794       11.78317 22.54384      97.0   20.47038       16.32928 -3.017358      17.02003 12.12296 4.078207 8.513884 3.733911 3.609076       5.529364 0.02 
1 1 1 -22 11 16 f 16.39759 2.960636  39.71240       13.06462 20.33813      -118.8 33.60980       17.76367 46.90273       19.28189 14.86800 4.129402 17.54724 4.019586 -2.679236      5.762728 0.03 
1 1 1 -22 11 17 o 12.48935 2.259760  22.84982       7.595007 11.38637      163.4  67.20305       31.37627 20.08923       7.827800 20.47158 5.406500 11.64820 2.481337 8.823386       5.948720 0.02 
1 1 1 -22 11 18 o 26.80667 1.668246  101.9646       12.43243 15.61333      34.7   132.2481       33.33549 97.07188       13.39915 29.46399 4.165578 26.10671 1.848986 3.357283       4.557498 0.05 
1 1 1 -22 11 19 o 4.374417 1.995265  -3.349792      5.401302 15.02165      -169.7 -5.140550      17.91153 -3.170660      5.665014 8.364156 3.740274 4.537149 2.059284 3.827006       4.269696 0.01 
1 1 1 -22 11 20 o 9.730107 2.676000  14.24058       7.500790 7.353934      101.6  8.070760       19.74331 15.28132       8.108776 10.26706 4.239962 10.06506 2.787886 0.2019930      5.074405 0.01 
1 1 1 -22 11 21 o 23.03782 1.728062  76.17822       11.04168 16.97208      -40.0  57.87398       22.55015 81.95081       12.66365 18.75430 4.382875 23.82675 1.918524 -5.072454      4.784384 0.06 
1 1 1 -22 11 22 o 20.92771 2.572932  65.60648       14.72765 2.841473      126.4  56.87017       21.21428 73.73429       20.46216 18.47723 4.204378 21.62003 3.507639 -3.142794      5.475429 0.01 
1 1 1 -22 11 23 o 18.28040 1.888355  48.99564       9.505848 19.70372      35.0   64.81590       37.96392 47.93744       9.818624 17.38264 6.198258 18.03805 1.980827 -0.6554050     6.507080 0.06 
1 1 1 -22 11 24 o 14.24273 1.630358  29.70106       6.370869 21.64178      -120.2 28.22187       8.825846 31.31032       9.205693 13.52073 2.425506 14.27413 2.392931 -0.7534075     3.407227 0.06 
1 1 1 -22 11 25 f 17.21002 1.538625  43.27460       7.320221 6.317987      177.8  57.22919       10.23969 28.68849       10.46883 19.59895 1.893561 13.24772 2.908317 6.351226       3.470430 0.02 
1 1 1 -22 11 26 o 7.628950 2.419980  9.167682       5.789641 17.75983      47.0   9.225538       7.667632 9.090945       8.830547 7.779552 2.784273 7.875113 2.959285 -0.9556198E-01 4.063194 0.03 
1 1 1 -22 11 27 o 15.42352 1.851064  36.36019       7.817372 7.074889      -160.6 54.35005       10.98131 17.87630       11.13108 18.62805 2.149335 9.880426 3.366793 8.747623       3.994363 0.02 
1 1 1 -22 11 28 o 14.61656 2.508136  35.63377       9.873846 7.839631      28.2   38.09891       11.80315 29.88712       18.02123 14.63990 2.986957 11.34437 4.234791 3.295527       5.182216 0.03 
1 1 1 -22 11 29 o 4.929664 2.356725  -7.681834      9.154976 7.689391      153.8  -7.478045      12.29191 -7.935712      13.71960 5.756391 2.746135 6.018987 2.879539 -0.2625961     3.979070 0.01 
1 1 1 -22 11 30 o 9.691979 3.988991  24.55091       17.39701 5.906735      -161.3 26.46872       21.36559 20.77775       29.96851 9.619917 4.202090 8.962874 4.279149 0.6570425      5.997389 0.02 
1 1 1 -22 11 31 o 5.737811 2.720031  -3.731647      11.68295 2.846117      1.9    -4.619186      12.72789 1.017499       29.44222 5.849746 2.791706 7.646794 3.777714 -1.797048      4.697312 0.00 
1 1 1 -22 12 1  o 8.286339 3.341817  4.473772       11.91533 19.03516      133.3  4.426670       16.27452 4.528191       17.49304 9.398621 3.862133 9.702904 3.997407 -0.3042831     5.558357 0.01 
1 1 1 -22 12 2  o 96.25800 1.595998  1299.336       42.92201 23.13439      171.9  1255.750       61.22709 1341.454       60.18803 94.42840 2.320760 97.63541 2.206439 -3.207008      3.202234 0.12 
1 1 1 -22 12 3  o 87.68079 2.043639  1080.686       50.06329 32.23495      -145.1 1061.804       69.26786 1101.336       72.43893 86.60571 2.866641 88.17284 2.944666 -1.567139      4.109585 0.16 
1 1 1 -22 12 4  o 16.50604 2.803267  39.53718       12.46568 48.40144      -6.8   41.97148       19.20008 37.76332       16.38984 16.79599 4.122639 15.96478 3.740377 0.8312082      5.566558 0.05 
1 1 1 -22 12 5  o 41.08671 1.547788  237.0036       17.73562 47.50330      -178.4 238.8833       27.73733 235.7036       23.06734 41.10124 2.426248 40.90125 2.024894 0.1999893      3.160202 0.11 
1 1 1 -22 12 6  o 85.30568 1.500289  1020.078       35.75722 31.35234      46.0   1033.205       53.40848 1009.415       48.13790 85.64523 2.233918 84.73673 2.033315 0.9084930      3.020721 0.16 
1 1 1 -22 12 7  f 60.51723 1.412464  513.2241       23.88182 7.057743      -70.2  541.6298       37.22821 493.3603       31.13159 62.00419 2.152282 59.23270 1.883569 2.771488       2.860096 0.03 
1 1 1 -22 12 8  o 24.41858 1.892207  84.28187       12.80855 27.18975      133.1  129.0254       22.51907 62.88385       15.57300 30.09210 2.707387 20.91819 2.729687 9.173912       3.844625 0.04 
1 1 1 -22 12 9  o 28.14325 2.768668  113.1707       21.48832 40.11261      -8.3   101.6926       45.66222 116.4356       24.35350 25.59495 6.402232 28.46804 3.112579 -2.873085      7.118759 0.08 
1 1 1 -22 12 10 o 37.48726 1.494286  197.4541       15.61914 39.27743      -153.6 206.4700       25.14565 191.7903       19.93014 38.17067 2.369568 36.87117 1.941538 1.299500       3.063401 0.10 
1 1 1 -22 12 11 o 42.76976 1.440008  256.9210       17.18276 27.57160      -52.6  224.4721       26.17217 281.5029       22.77968 39.78834 2.365032 44.69923 1.827906 -4.910889      2.989083 0.09 
1 1 1 -22 12 12 o 41.38346 1.446444  240.6693       16.69825 6.795348      -107.2 230.7354       25.90700 247.7291       21.84018 40.33354 2.308649 41.90395 1.870191 -1.570412      2.971106 0.02 
1 1 1 -22 12 13 o 39.28452 2.812569  220.9546       30.66566 15.37328      -16.6  220.9546       30.66566 0.000000       0.000000 39.28452 2.812569 ?        ?        ?              ?        0.05 
1 1 1 -22 12 14 o 26.57489 2.081266  100.4480       15.32970 7.809948      -35.2  113.1623       20.78075 85.26900       22.70589 28.05801 2.683563 24.07819 3.475725 3.979824       4.391147 0.02 
1 1 1 -22 12 15 o 50.33551 1.403297  356.4436       19.71564 11.56813      162.9  357.1588       30.05530 355.9034       26.12107 50.14988 2.150059 50.16205 1.867082 -0.1217270E-01 2.847586 0.06 
1 1 1 -22 12 16 o 7.763113 2.440059  8.527425       5.898537 30.92609      -114.1 -5.252952      17.27871 10.34519       6.275528 8.277748 3.689500 8.439074 2.490667 -0.1613255     4.451498 0.02 
1 1 1 -22 12 17 o 29.89221 1.295041  125.9256       10.78999 7.466664      68.5   145.2115       22.37713 120.0831       12.31639 31.72214 2.546190 29.14125 1.517973 2.580889       2.964343 0.03 
1 1 1 -22 12 18 o 26.44940 1.698865  99.48885       12.48771 21.55059      85.6   79.69261       34.72380 102.4295       13.38310 21.84719 5.647752 26.81106 1.796996 -4.963869      5.926744 0.07 
1 1 1 -22 12 19 o 22.45979 1.577986  71.80571       9.838907 17.64760      -82.3  131.1405       33.28354 66.12430       10.29919 28.98067 4.235750 21.50804 1.728465 7.472633       4.574841 0.05 
1 1 1 -22 12 20 o 25.49794 1.438139  92.40503       10.20358 19.80761      135.7  99.49767       24.02539 90.84420       11.27052 25.47396 3.465472 25.22732 1.607410 0.2466335      3.820113 0.07 
1 1 1 -22 12 21 o 8.149058 2.529182  9.815184       6.358368 16.20149      -97.9  -14.92402      20.37551 12.48423       6.692579 7.870214 3.687764 9.072612 2.540150 -1.202397      4.477942 0.02 
1 1 1 -22 12 22 o 23.87652 1.888270  83.00377       12.49390 16.02539      10.3   120.7516       37.67356 78.33916       13.24338 25.54860 5.444506 23.09594 2.074430 2.452663       5.826311 0.07 
1 1 1 -22 12 23 o 10.41805 3.633680  17.23529       12.99255 6.659928      63.5   24.74707       18.81126 10.38315       17.96633 12.06008 4.355420 9.738697 4.035343 2.321381       5.937481 0.01 
1 1 1 -22 12 24 o 16.54563 1.497585  39.80367       6.847972 15.51913      -105.3 43.21004       9.884507 36.65969       9.496152 16.91560 2.139256 15.49792 2.259585 1.417673       3.111614 0.05 
1 1 1 -22 12 25 o 19.75304 1.780469  57.98600       9.720697 17.24177      77.1   48.14099       19.17679 61.39038       11.27684 15.85492 4.244921 20.15149 2.030608 -4.296572      4.705606 0.07 
1 1 1 -22 12 26 f 6.799418 2.430450  6.792592       5.840773 6.809584      -14.1  13.68940       7.650469 -2.844178      9.043356 9.036995 2.768958 5.661682 2.582163 3.375313       3.786119 0.01 
1 1 1 -22 12 27 o 7.718810 2.722131  9.725191       7.304821 9.374951      95.0   19.32219       9.226867 -6.391410      11.95703 10.37840 3.008231 5.961058 2.803230 4.417346       4.111879 0.02 
1 1 1 -22 12 28 o 4.284031 2.098836  -12.92040      8.487427 14.56057      -49.9  -9.826759      11.49133 -16.63376      12.58981 5.428072 2.606991 5.197650 2.548459 0.2304220      3.645689 0.01 
1 1 1 -22 12 29 o 7.366342 3.231785  6.945854       12.76040 6.445851      177.4  24.76907       22.76543 -1.219073      15.40845 9.629158 4.266603 6.814597 3.197530 2.814561       5.331800 0.01 
1 1 1 -22 12 30 o 10.25256 3.654512  25.25167       13.19631 2.782084      -87.4  33.55226       14.80170 -6.907457      29.13463 11.57561 3.882670 7.483083 3.707799 4.092530       5.368696 0.01 
1 1 1 -22 12 31 o 7.533266 3.270309  10.93915       12.77257 1.809374      10.8   8.312092       13.99955 23.98608       31.19843 7.251763 3.269459 8.541914 4.149049 -1.290151      5.282421 0.00 
1 1 1 -22 13 1  o 11.85994 3.597298  20.24914       12.95578 10.95804      -0.2   16.89911       19.21180 23.04335       17.54580 11.95202 4.388636 12.86670 4.224438 -0.9146805     6.091470 0.01 
1 1 1 -22 13 2  o 27.20663 1.913745  104.5599       14.45407 8.760414      -146.8 113.2374       21.42348 97.30968       19.58263 28.15734 2.758610 26.08954 2.726760 2.067801       3.878808 0.01 
1 1 1 -22 13 3  o 30.97235 1.779230  135.1702       15.33154 8.836099      -111.2 146.4117       23.26985 126.5470       20.38045 32.08338 2.618748 29.84436 2.466218 2.239019       3.597231 0.02 
1 1 1 -22 13 4  o 63.13889 1.710531  560.0961       30.14661 17.13970      91.1   576.1328       38.98701 536.2494       47.54203 63.92206 2.186241 61.49259 2.774369 2.429466       3.532247 0.07 
1 1 1 -22 13 5  o 51.94873 1.485974  378.7483       21.54520 12.03118      23.8   376.7598       32.71926 380.2706       28.62798 51.65200 2.272847 51.96087 1.975583 -0.3088684     3.011438 0.04 
1 1 1 -22 13 6  o 53.55487 1.455367  402.4734       21.75603 15.74819      -66.3  410.5185       33.64321 396.6911       28.52238 53.92342 2.237970 53.07865 1.926531 0.8447685      2.952970 0.06 
1 1 1 -22 13 7  o 36.06412 1.911804  183.4201       19.19443 19.72256      -165.7 181.9386       25.72397 185.2810       28.83100 35.77721 2.591035 36.03182 2.888097 -0.2546082     3.880022 0.05 
1 1 1 -22 13 8  o 29.94921 1.682635  126.3774       14.02284 17.63459      -168.7 130.4175       23.86307 124.2463       17.33089 30.18700 2.863655 29.62288 2.107799 0.5641232      3.555747 0.04 
1 1 1 -22 13 9  o 30.76828 1.612192  133.3127       13.81061 5.391953      -78.8  139.5129       23.17589 129.8986       17.19758 31.26282 2.679173 30.29691 2.043650 0.9659081      3.369640 0.01 
1 1 1 -22 13 10 o 28.97104 1.956710  118.7612       15.74513 21.93418      -116.5 15.63679       44.56898 133.4668       16.83036 15.34760 6.357270 30.71700 1.971527 -15.36940      6.655960 0.05 
1 1 1 -22 13 11 o 40.43329 1.471461  229.8581       16.59487 8.251451      -3.8   206.6911       26.32154 245.1418       21.37919 38.10837 2.485747 41.68319 1.840312 -3.574818      3.092844 0.03 
1 1 1 -22 13 12 o 38.36708 1.565995  207.2842       16.75121 15.72640      -50.1  198.6109       29.65555 211.3482       20.29989 37.20455 2.875278 38.67358 1.884420 -1.469028      3.437770 0.05 
1 1 1 -22 13 13 o 27.10550 2.045660  104.4442       15.37745 22.98933      151.0  99.76624       20.59055 110.3436       23.12310 26.27414 2.850593 27.58185 3.051605 -1.307709      4.175904 0.06 
1 1 1 -22 13 14 o 6.947080 3.074937  -3.309967      11.79394 16.37771      -31.5  -6.562119      16.60259 0.2874129E-02  16.75678 7.978199 3.581779 8.793583 3.781242 -0.8153834     5.208353 0.01 
1 1 1 -22 13 15 o 36.75664 1.512512  190.6157       15.49946 4.115904      -22.7  207.5044       25.47462 180.6891       19.53034 38.07134 2.407289 35.66285 1.967749 2.408493       3.109192 0.02 
1 1 1 -22 13 16 o 28.44827 1.318429  114.1030       10.45059 14.44231      40.9   104.4482       21.91283 116.9455       11.88987 26.71039 2.987457 28.76615 1.484417 -2.055759      3.335925 0.05 
1 1 1 -22 13 17 o 21.76492 1.658136  67.41135       10.00707 7.396933      -121.8 67.93183       21.24064 67.26287       11.34505 21.10607 3.738886 21.68131 1.891809 -0.5752392     4.190252 0.02 
1 1 1 -22 13 18 o 16.40613 1.780654  38.68087       8.031260 3.146793      -175.7 15.78801       21.56172 42.36867       8.653993 11.67810 4.563530 17.16496 1.832852 -5.486869      4.917840 0.01 
1 1 1 -22 13 19 o 24.57841 1.525931  86.00198       10.42682 14.66159      62.9   26.32035       25.68214 97.78099       11.40946 13.45411 5.048619 26.20068 1.565768 -12.74656      5.285848 0.05 
1 1 1 -22 13 20 o 15.38925 1.884244  34.46794       7.932684 3.202294      -137.2 -6.135931      29.10115 37.72720       8.244917 10.25965 4.660816 16.11577 1.865566 -5.856119      5.020313 0.01 
1 1 1 -22 13 21 f 8.488953 2.606178  10.83904       6.773196 8.849680      41.8   37.01038       35.00322 9.820987       6.903676 14.63076 5.784947 8.170070 2.647712 6.460695       6.362074 0.01 
1 1 1 -22 13 22 o 7.722788 2.619975  8.636664       6.739694 6.298318      -137.0 -10.42052      18.54927 11.53517       7.234097 7.638882 3.559342 8.677734 2.698459 -1.038852      4.466609 0.01 
1 1 1 -22 13 23 o 6.657034 2.555901  5.178825       6.674339 27.49431      -85.5  -13.24510      18.77882 7.842681       7.140566 7.356840 3.475904 7.489835 2.686132 -0.1329951     4.392859 0.03 
1 1 1 -22 13 24 o 15.34085 2.164438  35.93854       9.019468 12.65559      99.3   33.18052       9.719124 53.05202       24.21015 14.54411 2.480746 16.00607 4.929678 -1.461960      5.518680 0.04 
1 1 1 -22 13 25 o 6.756388 2.678153  5.350519       7.519507 22.12675      72.4   11.53271       17.35039 3.920787       8.343829 9.259553 3.909763 6.632793 2.749337 2.626760       4.779655 0.03 
1 1 1 -22 13 26 o 18.96191 2.199275  56.56690       11.43541 18.25173      -85.7  29.13488       18.77649 72.74113       14.41774 11.55912 4.321079 21.21614 2.478988 -9.657015      4.981677 0.08 
1 1 1 -22 13 27 o 9.928497 3.284731  18.69545       10.60090 6.519857      104.1  13.93108       17.05949 21.69250       13.53040 8.996604 3.840699 10.31903 3.697953 -1.322427      5.331588 0.02 
1 1 1 -22 13 28 o 13.34483 3.987529  40.34415       16.00611 4.630686      -101.7 0.000000       0.000000 40.34415       16.00611 ?        ?        13.34483 3.987529 ?              ?        0.02 
1 1 1 -22 13 29 o 8.027536 3.321329  12.14408       12.14579 5.079002      42.7   20.63997       13.57910 -21.84720      27.16127 9.486452 3.644776 6.963618 3.471787 2.522834       5.033657 0.01 
1 1 1 -22 13 30 o 11.95770 3.674909  33.86166       13.46293 7.540585      86.8   34.25951       14.89290 32.08330       31.48718 11.53025 3.894742 9.124826 4.364572 2.405428       5.849658 0.03 
1 1 1 -22 14 1  o 35.29558 2.150435  176.2670       21.10530 16.11057      62.7   237.7601       54.37731 165.3606       22.90057 40.02081 4.969938 34.12422 2.417652 5.896584       5.526783 0.03 
1 1 1 -22 14 2  o 58.26552 1.505658  476.6839       24.48977 16.04591      -79.4  467.7798       35.98669 484.3644       33.42280 57.53927 2.242845 58.60754 2.044297 -1.068272      3.034716 0.06 
1 1 1 -22 14 3  o 58.34068 1.488859  477.8492       24.24827 28.76653      157.8  476.5549       36.06269 478.9174       32.75930 58.08340 2.226384 58.28565 2.014724 -0.2022476     3.002649 0.11 
1 1 1 -22 14 4  o 46.73597 1.501751  306.8032       19.58375 18.93642      -90.3  310.5850       30.07249 304.0185       25.80576 46.85139 2.304468 46.42661 1.994126 0.4247818      3.047477 0.06 
1 1 1 -22 14 5  o 15.48510 3.293382  35.46775       13.80974 28.47137      66.8   24.31578       18.74113 48.71696       20.42749 13.19580 4.367501 18.02437 4.143270 -4.828564      6.020113 0.03 
1 1 1 -22 14 6  o 32.64757 1.998375  150.6703       18.14066 20.43923      -159.7 134.4095       23.56217 174.3383       28.42662 30.65512 2.781310 34.89911 2.942809 -4.243988      4.049174 0.05 
1 1 1 -22 14 7  o 17.02862 2.367793  41.74750       10.96075 11.93592      24.0   45.46444       18.98577 39.88937       13.42370 17.41751 3.987695 16.49238 3.024684 0.9251328      5.005040 0.01 
1 1 1 -22 14 8  o 7.459266 3.006948  3.701665       9.642387 14.37899      163.6  14.81126       17.95932 -0.7978736     11.42944 11.34827 4.229236 7.228483 3.115696 4.119783       5.252999 0.01 
1 1 1 -22 14 9  o 11.77417 2.987520  20.52856       9.842010 25.33494      -99.7  38.66330       17.96718 12.75433       11.76395 16.02648 4.020065 9.914681 3.457644 6.111802       5.302473 0.02 
1 1 1 -22 14 10 o 15.84084 2.475615  36.40824       10.59816 32.85615      106.8  32.86628       20.74117 37.65979       12.32922 14.87941 4.559226 16.02658 2.858343 -1.147163      5.381139 0.04 
1 1 1 -22 14 11 o 48.47739 1.646093  331.1130       22.26251 4.246174      -26.1  309.1837       54.80005 335.4476       24.36357 45.69934 4.344188 48.75581 1.791608 -3.056473      4.699131 0.02 
1 1 1 -22 14 12 o 14.45628 2.597293  30.63703       10.10475 29.57106      -84.4  24.59444       17.55041 33.63340       12.35871 13.03763 4.221285 15.05569 3.042858 -2.018067      5.203675 0.04 
1 1 1 -22 14 13 o 22.47075 2.272985  72.43523       14.07403 22.14773      -105.5 74.73110       19.31847 69.83846       20.54551 22.56580 3.149869 21.67768 3.512379 0.8881226      4.717890 0.05 
1 1 1 -22 14 14 o 15.44859 2.583471  35.00587       10.75729 27.33851      107.2  19.70313       18.93714 42.29633       13.07095 12.18117 4.373696 16.93481 2.864631 -4.753639      5.228320 0.04 
1 1 1 -22 14 15 o 14.64489 1.773313  30.77616       7.108130 8.463123      -107.2 19.65732       18.86651 32.61554       7.673587 12.11048 4.363363 15.06215 1.863164 -2.951677      4.744504 0.01 
1 1 1 -22 14 16 o 10.37533 4.245283  8.217256       19.55730 21.69124      107.2  8.217256       19.55730 0.000000       0.000000 10.37533 4.245283 ?        ?        ?              ?        0.02 
1 1 1 -22 14 17 o 6.514360 2.385987  5.026461       5.673046 10.55837      -18.4  -14.77065      21.01317 6.582851       5.891826 8.203272 3.810808 7.065554 2.447964 1.137718       4.529325 0.01 
1 1 1 -22 14 18 o 46.54344 1.246908  305.8769       16.19990 8.012993      -39.5  280.8043       32.13963 314.4165       18.75692 43.78946 2.639253 47.11190 1.426661 -3.322441      3.000170 0.05 
1 1 1 -22 14 19 o 35.38269 1.311930  177.4205       12.94672 10.70673      -143.5 168.1096       29.10117 179.7181       14.45613 33.32472 3.163486 35.55178 1.458488 -2.227062      3.483509 0.05 
1 1 1 -22 14 20 o 14.51704 2.050627  31.09684       8.085824 13.34504      98.5   42.22391       34.55009 30.45208       8.316791 15.33152 5.832646 14.32899 2.143176 1.002531       6.213933 0.03 
1 1 1 -22 14 21 o 22.82090 1.595949  75.13765       10.11152 7.917656      99.7   95.96343       30.80361 72.62260       10.70468 23.05762 4.930922 22.37418 1.725770 0.6834393      5.224200 0.03 
1 1 1 -22 14 22 o 36.35456 1.395397  189.6277       14.14687 27.21917      -76.8  153.8852       35.30051 196.4664       15.44106 29.52271 4.415089 36.93010 1.499650 -7.407394      4.662827 0.18 
1 1 1 -22 14 23 o 16.02835 1.899539  38.32698       8.341266 11.02323      -125.7 32.54530       19.41122 39.63637       9.237638 13.09635 4.446309 16.19852 2.089793 -3.102169      4.912932 0.04 
1 1 1 -22 14 24 o 9.811957 2.260314  15.22393       6.068680 25.98718      103.0  14.64011       7.836335 16.09871       9.592300 9.426285 2.783526 9.768847 3.116790 -0.3425627     4.178804 0.05 
1 1 1 -22 14 25 o 18.19592 1.707803  49.59460       8.580574 19.32161      -49.9  64.81719       11.12853 27.27628       13.47487 20.61118 1.955930 11.98342 3.675382 8.627758       4.163423 0.08 
1 1 1 -22 14 26 o 7.956975 3.206824  9.463223       10.96405 5.840476      -146.2 8.942463       17.01279 9.833149       14.33885 8.487174 3.727320 8.351054 3.541512 0.1361198      5.141520 0.01 
1 1 1 -22 14 27 o 7.783973 3.259299  9.013102       11.89982 8.325104      -8.5   -2.830205      27.00643 11.86653       13.25606 8.164714 3.940312 8.347964 3.463292 -0.1832504     5.245994 0.02 
1 1 1 -22 14 28 o 5.878319 2.757573  -3.780443      11.44861 9.219461      -149.1 3.428358       12.83371 -31.87323      25.33484 6.929912 3.126812 6.519797 3.265863 0.4101152      4.521373 0.01 
1 1 1 -22 14 29 o 14.41905 3.459309  43.98145       13.75718 6.786287      119.8  54.85906       15.85682 10.87204       27.66464 15.86368 3.653153 8.225980 3.974344 7.637698       5.398235 0.03 
1 1 1 -22 14 30 o 6.536679 3.024869  2.491064       13.04732 1.394863      179.1  7.545805       14.46242 -19.61282      30.24306 7.208980 3.279148 6.933116 3.486009 0.2758636      4.785924 0.00 
1 1 1 -22 15 1  o 62.74169 1.495886  552.7734       26.22199 23.13658      -82.0  560.6989       38.39923 545.8483       35.89435 62.96852 2.185986 62.16724 2.069471 0.8012733      3.010190 0.10 
1 1 1 -22 15 2  o 46.70377 1.894280  307.7048       24.66634 16.46964      153.0  366.0933       59.58649 295.6301       27.09706 49.97866 4.309338 45.71843 2.127219 4.260231       4.805773 0.05 
1 1 1 -22 15 3  o 51.90199 1.514550  378.5887       21.93884 14.96873      -55.7  380.7896       33.21525 376.8854       29.21978 51.85069 2.298544 51.66208 2.028332 0.1886139      3.065524 0.05 
1 1 1 -22 15 4  o 32.27909 2.045679  147.5147       18.35396 12.17571      124.1  134.9210       24.06723 165.0189       28.37411 30.67273 2.840696 33.89045 3.028518 -3.217726      4.152286 0.03 
1 1 1 -22 15 5  o 13.62967 3.057669  27.52365       11.35633 13.81381      134.8  27.63042       18.27508 27.45649       14.49465 13.76775 4.290189 13.58110 3.713886 0.1866579      5.674387 0.01 
1 1 1 -22 15 6  o 5.672209 2.620529  -7.691313      9.733498 26.04130      -42.8  0.7813334      17.78930 -11.31170      11.62859 9.204091 3.925419 5.962420 2.791283 3.241671       4.816656 0.01 
1 1 1 -22 15 7  o 46.25389 1.760112  301.5892       22.70420 45.82728      88.9   284.9268       30.12259 323.5066       34.54750 44.77657 2.416814 47.65574 2.604623 -2.879173      3.553174 0.16 
1 1 1 -22 15 8  o 23.82703 1.817624  80.44147       12.00866 12.19463      -137.1 95.29543       20.96132 73.18439       14.65136 25.66433 2.978587 22.60959 2.353814 3.054737       3.796370 0.02 
1 1 1 -22 15 9  o 9.924638 3.172134  13.90742       9.932538 24.14783      11.9   16.63366       19.77530 12.98761       11.48654 11.87913 4.435762 9.903880 3.418665 1.975250       5.600291 0.02 
1 1 1 -22 15 10 o 31.01159 1.593045  135.7019       13.75641 7.878181      -109.2 123.3145       23.24363 142.3799       17.06626 29.22298 2.884450 31.69308 1.936607 -2.470102      3.474262 0.02 
1 1 1 -22 15 11 o 18.79496 2.099216  50.63046       10.83523 23.86776      -159.4 56.54790       19.69605 48.06247       12.97502 19.39164 3.771236 18.17484 2.631709 1.216799       4.598708 0.04 
1 1 1 -22 15 12 o 16.24430 2.349338  38.29156       10.35317 5.671111      109.2  48.23458       18.09219 33.45020       12.62454 17.85291 3.746833 14.96586 3.120502 2.887049       4.876094 0.01 
1 1 1 -22 15 13 o 35.91092 2.385721  184.8389       23.80058 14.15476      94.8   180.5831       48.64108 186.1786       27.29081 33.88985 5.311542 35.89685 2.741879 -2.006992      5.977489 0.05 
1 1 1 -22 15 14 o 28.65284 1.335791  115.8094       10.66400 20.67643      -26.0  138.6696       24.37266 110.3969       11.85944 30.85207 2.860092 27.93239 1.525447 2.919680       3.241468 0.07 
1 1 1 -22 15 15 o 11.20268 2.178347  18.50901       6.572459 16.61008      -34.5  34.42390       20.82216 16.74789       6.926569 14.84364 4.571768 10.60318 2.394900 4.240458       5.161067 0.02 
1 1 1 -22 15 16 o 40.11332 1.244409  226.9180       13.92954 19.47711      -179.6 229.2654       29.52927 226.2461       15.79764 39.65075 2.681342 39.99845 1.415871 -0.3477020     3.032208 0.09 
1 1 1 -22 15 17 o 23.31208 2.409393  79.50512       15.46689 11.47507      50.2   99.55725       25.07093 67.18394       19.65243 25.44332 3.629614 20.90522 3.487521 4.538094       5.033577 0.04 
1 1 1 -22 15 18 o 21.21233 2.307831  66.04012       13.45716 17.47489      -91.6  81.71692       35.33771 63.38104       14.55377 21.22055 5.797214 20.65562 2.577850 0.5649319      6.344525 0.05 
1 1 1 -22 15 19 o 20.83974 1.602253  62.40128       9.257418 1.354636      -146.6 22.96228       24.14427 69.19854       10.02347 12.50658 4.845443 21.93423 1.647674 -9.427649      5.117924 0.00 
1 1 1 -22 15 20 o 12.69954 2.257322  24.35023       7.715779 4.323289      -26.9  28.49686       23.10807 23.82992       8.185560 13.00318 4.806431 12.48965 2.433286 0.5135241      5.387268 0.01 
1 1 1 -22 15 21 f 16.03299 1.925103  38.05048       8.451145 10.33037      -135.4 46.63603       23.46756 36.77114       9.058948 15.67658 4.857861 15.66435 2.124647 0.1222706E-01  5.302163 0.03 
1 1 1 -22 15 22 o 11.87092 2.529028  22.18926       8.130875 5.237493      -47.6  -45.77599      28.36566 28.27357       8.487017 7.393268 3.662455 13.54775 2.325966 -6.154483      4.338628 0.01 
1 1 1 -22 15 23 o 15.47084 2.548713  37.86988       10.63326 13.24390      121.8  27.25170       28.14091 39.63840       11.48469 11.91935 5.002897 15.71679 2.713495 -3.797439      5.691400 0.04 
1 1 1 -22 15 24 o 25.54839 1.712887  97.14717       12.15588 5.043620      149.3  89.81397       21.07683 100.8022       14.88002 22.61985 3.443590 25.64385 2.095115 -3.023998      4.030858 0.03 
1 1 1 -22 15 25 f 8.879327 2.598178  13.29571       6.853931 21.47990      -51.3  13.25956       8.642920 13.35697       11.25058 8.765740 2.966987 8.819097 3.334503 -0.5335617E-01 4.463398 0.04 
1 1 1 -22 15 26 o 9.958023 3.507466  19.61331       12.12488 2.927147      -144.0 -17.79477      25.69452 30.32941       13.75233 7.424728 3.640481 12.14372 3.710843 -4.718992      5.198409 0.01 
1 1 1 -22 15 27 o 9.737636 3.605207  20.33209       13.01040 3.080495      -16.7  20.33209       13.01040 0.000000       0.000000 9.737636 3.605207 ?        ?        ?              ?        0.01 
1 1 1 -22 15 28 o 6.305838 3.145669  -25.45657      22.43669 8.982352      122.0  -25.45657      22.43669 0.000000       0.000000 6.305838 3.145669 ?        ?        ?              ?        0.01 
1 1 1 -22 15 29 o 7.530395 3.252870  10.34461       12.51088 2.536493      -12.7  18.99736       14.06704 -22.40102      27.36543 8.837173 3.606318 6.725142 3.372364 2.112031       4.937446 0.01 
1 1 1 -22 16 1  o 24.31013 2.073663  84.11381       13.95000 14.06456      -7.7   102.3654       20.86211 69.35305       18.76125 26.63393 2.847716 21.77308 3.177746 4.860847       4.267031 0.02 
1 1 1 -22 16 2  o 34.48473 1.718256  167.8434       16.50271 19.63952      111.7  170.0360       24.85299 166.1142       22.07068 34.48529 2.598609 34.16116 2.326330 0.3241272      3.487776 0.05 
1 1 1 -22 16 3  o 52.52291 1.760558  388.9832       25.79857 8.960839      114.7  410.2191       33.86132 359.6003       39.83059 53.77935 2.258632 50.11751 2.856396 3.661842       3.641485 0.03 
1 1 1 -22 16 4  f 29.21936 2.137473  121.3501       17.32875 8.032008      -122.4 122.4703       50.38332 121.1998       18.45462 27.54417 6.627798 29.16616 2.282900 -1.621990      7.009946 0.02 
1 1 1 -22 16 5  f 24.62547 1.937347  86.09085       13.22189 9.311427      9.6    99.92979       21.84272 78.08750       16.61082 26.25776 3.033097 23.29381 2.596436 2.963957       3.992638 0.02 
1 1 1 -22 16 6  o 21.34201 2.054820  64.95237       12.10110 6.409845      175.6  82.47240       21.13746 56.41058       14.75910 23.74174 3.273654 19.70889 2.755527 4.032848       4.278988 0.01 
1 1 1 -22 16 7  o 11.44963 3.167856  19.42669       10.47621 19.03982      -35.4  39.83676       19.94494 11.65016       12.31129 16.16824 4.329236 9.732600 3.522315 6.435637       5.581128 0.02 
1 1 1 -22 16 8  o 13.25337 3.364946  26.33463       12.48037 18.99384      92.6   44.72900       18.59809 11.26544       16.83337 17.17092 3.957869 10.48116 4.049890 6.689754       5.662714 0.02 
1 1 1 -22 16 9  f 24.35274 1.794180  84.14381       12.12174 4.889100      51.6   98.05876       20.90385 77.09425       14.87875 25.98712 2.930128 23.18005 2.328949 2.807062       3.742947 0.01 
1 1 1 -22 16 10 o 25.00459 1.744942  88.67264       12.11372 2.178252      62.3   95.71754       20.99547 85.15717       14.83132 25.62779 2.988273 24.39332 2.199807 1.234474       3.710651 0.01 
1 1 1 -22 16 11 o 19.24140 2.039250  53.07874       10.79603 29.93310      160.8  61.18071       19.79402 49.64795       12.88058 20.16522 3.647575 18.46393 2.566158 1.701296       4.459817 0.06 
1 1 1 -22 16 12 o 12.73970 2.913967  24.33464       10.14605 12.07564      -152.9 27.44101       18.94853 23.08602       12.01334 13.55792 4.385913 12.36529 3.380959 1.192628       5.537790 0.02 
1 1 1 -22 16 13 o 14.59221 3.283415  32.30536       13.06163 8.071635      -149.9 34.26880       19.98774 30.84198       17.25578 14.85199 4.460187 14.14222 4.118164 0.7097778      6.070630 0.01 
1 1 1 -22 16 14 o 25.49721 1.505929  92.16003       10.67996 19.03212      -15.0  90.17698       46.05263 92.27275       10.97928 22.48507 6.774126 25.50231 1.548226 -3.017241      6.948797 0.06 
1 1 1 -22 16 15 o 7.034048 2.406147  6.636337       5.686275 11.72460      -73.1  11.60994       19.93216 6.195696       5.932820 10.81604 4.336040 6.944345 2.452839 3.871692       4.981732 0.01 
1 1 1 -22 16 16 o 18.89268 1.625221  51.08430       8.495312 12.91698      66.9   74.27708       24.31799 47.86040       9.066550 21.57888 4.184607 18.23169 1.803542 3.347197       4.556720 0.03 
1 1 1 -22 16 17 o 20.75830 1.597185  61.70237       9.191962 24.61518      -125.1 78.12665       34.27807 60.42981       9.541419 20.77521 5.723323 20.51561 1.679313 0.2595997      5.964606 0.07 
1 1 1 -22 16 18 o 14.24679 2.976082  31.52706       11.46344 17.26753      31.7   21.32698       23.59787 34.67760       13.11486 12.23793 4.776504 14.82758 3.255200 -2.589656      5.780252 0.04 
1 1 1 -22 16 19 o 21.20403 2.217089  66.66645       12.94057 10.59494      144.2  71.27226       25.84985 65.12622       14.94852 20.08243 4.692146 20.71064 2.643595 -0.6282158     5.385613 0.04 
1 1 1 -22 16 20 f 22.35969 1.579104  72.32250       9.801330 13.32514      36.7   46.62200       25.32278 76.85120       10.62986 15.54270 5.073367 23.00882 1.664829 -7.466125      5.339541 0.06 
1 1 1 -22 16 21 o 6.305260 2.505422  3.938968       6.596045 5.982595      -40.3  29.69303       22.12755 1.427310       6.910203 12.67269 4.699852 5.825146 2.463895 6.847541       5.306542 0.01 
1 1 1 -22 16 22 o 25.54762 1.776666  96.38822       12.60238 13.90489      -163.1 59.70202       23.05086 112.0289       15.05094 17.39741 4.652241 27.37359 1.981392 -9.976185      5.056605 0.07 
1 1 1 -22 16 23 o 11.16242 2.878105  20.99084       9.033496 7.749660      91.5   14.51960       28.04762 21.73982       9.541954 10.37562 4.656969 11.29856 2.980351 -0.9229403     5.529001 0.02 
1 1 1 -22 16 24 o 10.79601 3.182893  20.99028       10.25309 17.77782      -32.6  29.56247       25.55543 19.34569       11.19350 11.31406 4.759328 10.25892 3.374464 1.055142       5.834228 0.04 
1 1 1 -22 16 25 o 24.26029 2.195128  93.44818       14.71792 14.49407      -114.9 2.872219       27.67752 129.1586       17.37874 8.807823 4.178653 28.53761 2.196555 -19.72978      4.720804 0.08 
1 1 1 -22 16 26 o 6.935855 2.966033  5.406810       10.20554 11.70339      125.4  6.157617       11.39821 2.371872       22.91646 7.227239 3.113266 8.075500 3.822705 -0.8482609     4.930061 0.02 
1 1 1 -22 16 27 o 15.54078 3.048279  45.38011       12.76236 5.969068      -57.2  46.56192       14.63670 41.63190       26.06644 15.02176 3.544987 11.01825 4.726607 4.003508       5.908278 0.03 
1 1 1 -22 16 28 o 9.878355 3.604424  23.30287       12.92810 4.292257      114.0  34.96766       14.81758 -13.88557      26.45713 11.84477 3.881763 7.021212 3.488274 4.823559       5.218825 0.01 
1 1 1 -22 16 29 o 7.871693 3.452074  13.20271       14.54581 5.425604      29.2   13.20271       14.54581 0.000000       0.000000 7.871693 3.452074 ?        ?        ?              ?        0.01 
1 1 1 -22 17 1  o 53.51177 1.774944  404.6184       26.49986 19.19503      136.7  396.7867       33.43650 417.8467       43.45546 52.79965 2.271938 53.87629 2.897588 -1.076641      3.682081 0.08 
1 1 1 -22 17 2  o 46.81198 1.551287  308.8469       20.26095 2.683089      161.5  314.8667       30.62212 304.1596       27.02117 47.00457 2.339112 46.28728 2.094878 0.7172928      3.140057 0.01 
1 1 1 -22 17 3  o 69.47280 1.484064  678.9797       28.80569 9.922634      157.1  733.4958       44.38649 639.3129       37.86184 71.86884 2.213182 67.18421 2.019374 4.684631       2.996006 0.06 
1 1 1 -22 17 4  o 40.64284 1.562986  232.8848       17.71495 26.89435      -3.0   254.3148       27.82548 218.2787       22.97190 42.22897 2.367905 39.19902 2.105267 3.029953       3.168458 0.08 
1 1 1 -22 17 5  o 10.59074 3.624135  15.24419       12.90035 1.615053      -18.6  108.0520       50.35286 8.724543       13.34578 25.44805 6.906886 9.329976 3.605776 16.11807       7.791450 0.00 
1 1 1 -22 17 6  o 25.56818 1.887595  92.88361       13.38895 30.64929      -132.4 88.11448       23.12980 95.28698       16.41957 24.41213 3.490450 25.79463 2.302539 -1.382504      4.181499 0.07 
1 1 1 -22 17 7  o 25.86846 1.783785  94.93400       12.81317 32.23123      22.2   79.45766       21.12259 103.9446       16.11720 23.19443 3.357018 26.98163 2.155937 -3.787201      3.989691 0.07 
1 1 1 -22 17 8  o 34.66137 1.553115  169.6174       15.00222 31.29133      103.8  156.1787       25.14877 177.0416       18.69240 32.88173 2.763015 35.32170 1.901148 -2.439976      3.353895 0.10 
1 1 1 -22 17 9  o 36.15290 1.537763  184.5548       15.49709 22.38749      -95.1  176.4165       25.70264 189.2032       19.42507 34.97974 2.649674 36.50093 1.911454 -1.521198      3.267175 0.08 
1 1 1 -22 17 10 o 42.79189 1.476971  258.3749       17.63164 19.95676      130.9  257.6617       28.71255 258.8067       22.33980 42.37296 2.435599 42.69736 1.877285 -0.3243980     3.075117 0.08 
1 1 1 -22 17 11 o 26.56541 1.723121  100.2796       12.72019 10.26797      128.7  84.70118       22.50868 107.5893       15.41830 23.78171 3.491536 27.43383 2.025881 -3.652119      4.036709 0.03 
1 1 1 -22 17 12 o 16.84645 3.032973  42.50952       13.75047 24.20518      -40.4  37.11026       20.89278 46.63536       18.26355 15.34588 4.548494 17.35242 3.866164 -2.006543      5.969592 0.05 
1 1 1 -22 17 13 o 16.01310 1.909341  37.00913       8.374120 17.15838      -43.0  63.19361       21.92578 32.53727       9.061026 20.11107 4.042545 14.90758 2.245103 5.203488       4.624139 0.03 
1 1 1 -22 17 14 o 5.392039 2.199258  1.731099       5.228183 32.45629      -170.8 22.00186       21.17754 0.4154799      5.395176 12.50996 4.605287 5.132694 2.174335 7.377265       5.092779 0.02 
1 1 1 -22 17 15 o 41.61703 1.348796  245.2083       15.66225 14.09640      31.1   244.0622       52.69437 245.3194       16.40358 38.44943 5.025438 41.59938 1.413423 -3.149948      5.220421 0.08 
1 1 1 -22 17 16 o 9.772424 2.387889  14.46299       6.463340 15.42630      -41.5  11.64738       28.87625 14.61149       6.631594 11.81365 5.018481 9.815393 2.431031 1.998261       5.576295 0.02 
1 1 1 -22 17 17 o 36.33376 1.289535  187.4401       13.06969 11.83074      -82.8  190.1648       29.29565 186.7630       14.60353 35.38321 2.991435 36.19254 1.447119 -0.8093300     3.323076 0.07 
1 1 1 -22 17 18 o 13.26736 2.071855  26.23602       7.428960 20.85379      88.4   31.99135       23.81014 25.61532       7.819304 13.55508 4.899429 13.04634 2.224950 0.5087404      5.380968 0.05 
1 1 1 -22 17 19 o 18.80895 1.721191  51.59548       8.944760 10.06243      72.1   -8.791871      24.36625 61.00071       9.616131 8.853884 4.109811 20.47501 1.696199 -11.62112      4.446081 0.03 
1 1 1 -22 17 20 o 7.366209 3.225623  0.8825641      12.65818 13.96357      -154.2 -34.69845      22.35586 17.67255       15.35704 6.813841 3.351902 10.52410 3.913022 -3.710256      5.152376 0.02 
1 1 1 -22 17 21 o 5.971672 2.712945  -3.282392      9.860902 14.18538      37.3   45.36257       21.44876 -16.31976      11.10396 15.11344 4.637354 5.056896 2.460603 10.05654       5.249726 0.01 
1 1 1 -22 17 22 o 24.30621 1.787020  88.02510       12.05066 16.28125      -139.3 53.07912       23.06956 101.1387       14.13196 15.72852 4.806215 25.89254 1.968262 -10.16401      5.193627 0.09 
1 1 1 -22 17 23 o 15.28463 2.438435  37.59883       10.06337 2.552604      -5.9   35.01203       20.21837 38.45073       11.60270 12.54390 4.517311 15.10687 2.853547 -2.562966      5.343111 0.01 
1 1 1 -22 17 24 o 7.958416 3.191206  9.539632       10.79904 2.797049      28.5   0.9470302      26.47302 11.25490       11.82788 8.676116 4.107502 8.372449 3.345677 0.3036671      5.297653 0.00 
1 1 1 -22 17 25 o 14.00675 2.878863  34.88087       10.88917 8.170501      174.4  41.00912       12.60755 16.88383       21.60543 14.93861 3.121464 9.300611 4.136745 5.637994       5.182296 0.03 
1 1 1 -22 17 26 o 10.66787 3.391245  23.55693       11.36443 2.635588      77.1   23.92246       12.89606 22.28643       24.04240 10.44509 3.621520 9.451195 4.270639 0.9938917      5.599444 0.01 
1 1 1 -22 17 27 o 4.368095 2.171085  -18.24213      10.29242 2.567121      31.9   -12.54079      11.42416 -42.81592      23.71766 5.039148 2.461593 5.845018 2.956882 -0.8058705     3.847414 0.00 
1 1 1 -22 17 28 o 4.714968 2.356005  -22.27871      12.81860 3.792530      -18.5  -22.27871      12.81860 0.000000       0.000000 4.714968 2.356005 ?        ?        ?              ?        0.00 
1 1 1 -22 18 1  o 13.79982 3.611444  28.99242       14.08295 3.578533      15.0   20.63731       17.50834 44.30550       23.70284 12.16038 4.219543 16.79459 4.807320 -4.634202      6.396473 0.00 
1 1 1 -22 18 2  o 45.25886 1.523024  289.0506       19.23100 16.24243      -56.5  303.7415       29.09987 277.6596       25.62401 46.11827 2.265365 44.16428 2.082524 1.953991       3.077139 0.06 
1 1 1 -22 18 3  o 56.13883 1.488408  444.3374       23.32453 10.91521      40.7   468.1930       35.87823 426.8751       30.69637 57.29436 2.245692 54.81784 2.007652 2.476521       3.012275 0.05 
1 1 1 -22 18 4  o 20.33438 2.304352  59.65784       12.86103 7.459460      -58.9  48.77425       21.52781 65.69801       16.03755 17.70643 4.376920 21.20791 2.772988 -3.501484      5.181399 0.01 
1 1 1 -22 18 5  o 17.27483 2.410565  43.40297       11.31799 3.986562      137.6  43.06752       18.34824 43.60899       14.37960 16.73042 3.982937 17.10222 3.124525 -0.3717995     5.062257 0.01 
1 1 1 -22 18 6  o 33.05473 1.591307  154.5447       14.65281 20.96844      11.5   161.9001       23.77316 150.0385       18.60757 33.51194 2.558421 32.43140 2.064302 1.080540       3.287379 0.07 
1 1 1 -22 18 7  o 40.83377 1.780627  236.4483       20.26553 6.789556      108.8  290.2774       60.82103 229.7258       21.49376 43.04458 5.160090 40.19961 1.919270 2.844971       5.505463 0.03 
1 1 1 -22 18 8  o 12.74992 2.882636  24.40705       10.02667 4.864907      -155.2 18.43727       18.31122 26.96349       11.98274 11.80754 4.292504 13.33433 3.247138 -1.526790      5.382332 0.01 
1 1 1 -22 18 9  o 16.65784 2.273838  40.36887       10.30655 30.29851      -29.6  38.44580       18.86189 41.18748       12.30619 15.67356 4.215919 16.68839 2.733941 -1.014820      5.024779 0.05 
1 1 1 -22 18 10 o 35.71371 1.870291  181.7628       18.59682 14.02531      152.6  177.7402       25.84283 186.0831       26.78206 34.96312 2.665665 35.76011 2.700573 -0.7969933     3.794584 0.06 
1 1 1 -22 18 11 o 26.06347 2.134107  97.82980       15.40434 15.86567      25.7   101.1322       22.99724 95.14225       20.74629 26.01615 3.233468 25.34389 2.987246 0.6722641      4.402153 0.05 
1 1 1 -22 18 12 o 29.76054 1.272972  125.1328       10.56006 16.57752      170.9  156.8154       24.74080 118.0750       11.67718 32.69126 2.733772 28.85818 1.452973 3.833076       3.095907 0.06 
1 1 1 -22 18 13 o 33.84939 1.445567  162.5242       13.63951 15.07937      82.8   190.1594       27.71458 153.6915       15.66832 35.90667 2.784372 32.81358 1.715016 3.093082       3.270169 0.06 
1 1 1 -22 18 14 o 23.91397 1.463277  81.42639       9.729824 21.80420      -113.6 67.62318       28.28986 83.27823       10.36197 19.85026 5.080302 24.15997 1.543160 -4.309717      5.309502 0.07 
1 1 1 -22 18 15 o 7.220089 2.461438  7.199452       5.949640 22.64516      130.0  -7.109738      21.93726 8.335541       6.181317 8.851139 4.030970 7.632819 2.507468 1.218320       4.747221 0.02 
1 1 1 -22 18 16 o 23.12460 1.511171  76.62697       9.709857 10.63359      -40.0  56.58647       25.62821 79.98584       10.49206 17.78003 4.968094 23.59202 1.601275 -5.811991      5.219774 0.04 
1 1 1 -22 18 17 o 11.93772 2.349315  21.72172       7.556466 20.90164      107.4  85.74643       44.76137 19.84355       7.666499 19.37340 6.745325 11.34753 2.486965 8.025867       7.189186 0.04 
1 1 1 -22 18 18 o 8.077345 2.581885  9.846498       6.579985 9.151937      -90.5  -8.223358      23.61428 11.36759       6.851336 8.764593 4.060584 8.591447 2.618019 0.1731462      4.831393 0.01 
1 1 1 -22 18 19 o 21.58304 1.820339  68.52702       10.87457 4.470143      -64.7  58.72136       23.70594 71.14037       12.23818 17.55711 4.728037 21.86406 2.026494 -4.306950      5.144027 0.02 
1 1 1 -22 18 20 o 21.92361 1.589437  70.22938       9.669568 9.455687      45.8   75.11951       23.35521 69.21773       10.62278 20.20083 4.271822 21.65049 1.771621 -1.449657      4.624620 0.04 
1 1 1 -22 18 21 o 13.10591 3.608453  31.08897       13.63020 2.118337      -166.8 41.91891       20.50522 22.51560       18.24430 14.22525 4.558932 11.00446 4.225570 3.220784       6.216052 0.01 
1 1 1 -22 18 22 o 5.458170 2.624220  -12.18153      11.71447 12.18444      -166.2 -9.901195      18.78161 -13.63349      14.98689 7.209275 3.426586 6.172786 2.967905 1.036489       4.533205 0.01 
1 1 1 -22 18 23 o 6.453438 2.811423  2.189266       9.509313 5.720434      48.8   19.82369       18.92620 -3.765865      10.99837 10.01859 4.145647 6.012571 2.780537 4.006022       4.991771 0.01 
1 1 1 -22 18 24 o 7.208164 3.226962  3.244649       13.37278 3.227802      165.1  11.21917       19.68153 -3.594093      18.22614 8.735208 3.912392 7.269535 3.431545 1.465673       5.204067 0.01 
1 1 1 -22 18 25 o 8.312463 3.226536  12.83114       10.72104 8.968404      -174.2 9.818347       12.43771 21.54164       21.14838 7.843528 3.310993 9.523447 4.169824 -1.679919      5.324481 0.02 
1 1 1 -22 18 26 o 4.727484 2.310022  -12.40058      10.08204 13.74964      10.5   -7.959943      11.31794 -29.46698      22.18789 5.404279 2.593389 6.129006 3.068094 -0.7247276     4.017321 0.01 
1 1 1 -22 18 27 o 9.606889 3.727643  23.41444       14.30585 4.943619      -148.4 23.41444       14.30585 0.000000       0.000000 9.606889 3.727643 ?        ?        ?              ?        0.01 
1 1 1 -22 19 1  o 9.750379 3.326938  13.18530       10.86972 14.47397      -18.6  14.76309       15.94938 11.81692       14.85330 10.79267 3.992442 10.08150 3.826896 0.7111750      5.530346 0.01 
1 1 1 -22 19 2  o 21.67193 2.548172  68.47402       15.13450 4.549716      85.1   64.83849       18.94844 74.88012       25.15279 20.76080 3.383163 21.92689 4.259351 -1.166088      5.439473 0.01 
1 1 1 -22 19 3  o 27.55585 1.867997  108.2978       14.29638 6.326978      -161.3 103.5832       23.37961 111.1135       18.06802 26.41578 3.235299 27.74907 2.352666 -1.333296      4.000274 0.02 
1 1 1 -22 19 4  o 57.98735 1.464543  474.7981       23.70820 6.442312      -19.5  497.0239       37.02479 459.3514       30.86615 58.90308 2.253958 56.80299 1.947796 2.100086       2.978966 0.04 
1 1 1 -22 19 5  o 46.12085 1.472789  300.5342       18.95360 12.47484      -7.8   331.1096       30.26855 280.8127       24.30953 48.05064 2.261004 44.38509 1.965200 3.665546       2.995688 0.05 
1 1 1 -22 19 6  o 47.32721 1.465244  316.4907       19.35121 16.51285      146.6  307.5922       30.75024 322.3253       24.89989 46.22396 2.389169 47.58994 1.876392 -1.365974      3.037923 0.08 
1 1 1 -22 19 7  o 33.00563 1.573341  154.4344       14.46670 21.66350      -87.7  169.1971       24.18423 146.2084       18.05276 34.15386 2.552908 31.95649 2.032499 2.197372       3.263187 0.07 
1 1 1 -22 19 8  o 13.09951 3.168601  26.19433       11.46897 16.64026      43.6   43.08329       50.68582 25.28294       11.77436 17.19299 6.906900 12.85032 3.271500 4.342669       7.642512 0.02 
1 1 1 -22 19 9  o 12.50273 3.409503  24.05072       12.23582 9.209228      -109.6 47.41236       19.27436 8.280546       15.83603 17.33016 4.053406 9.602871 3.859656 7.727293       5.597057 0.01 
1 1 1 -22 19 10 o 33.66995 1.598855  161.1619       14.99753 16.66050      4.6    142.3617       25.77285 170.7874       18.44143 30.95893 3.017920 34.53274 1.918951 -3.573812      3.576341 0.07 
1 1 1 -22 19 11 o 15.39408 1.727871  34.14950       7.303360 12.54136      -151.3 27.04000       19.96773 35.24749       7.847085 13.21873 4.509229 15.61303 1.833834 -2.394299      4.867863 0.03 
1 1 1 -22 19 12 o 25.20030 2.159714  92.30189       15.05944 7.786392      -163.2 109.4290       23.49622 80.36102       19.61890 26.86987 3.192149 23.01767 3.131883 3.852200       4.471969 0.03 
1 1 1 -22 19 13 o 5.868805 2.368225  2.544249       5.987775 17.05592      119.2  -16.47897      22.42890 4.004106       6.213282 8.225674 3.859048 6.329957 2.456486 1.895717       4.574557 0.01 
1 1 1 -22 19 14 o 5.958470 2.333127  3.381086       5.645238 15.49675      161.6  -21.23752      21.69264 5.169459       5.846687 7.678230 3.658822 6.541589 2.417724 1.136641       4.385472 0.01 
1 1 1 -22 19 15 o 10.18632 2.369551  15.87234       6.616092 18.88825      -76.0  47.42316       24.03879 13.28652       6.881872 16.22069 4.895825 9.294168 2.566012 6.926525       5.527524 0.03 
1 1 1 -22 19 16 o 35.77049 1.348227  182.6526       13.44995 17.68778      113.2  124.2053       30.49714 196.7657       14.98609 27.15866 4.150770 37.06688 1.449873 -9.908224      4.396706 0.11 
1 1 1 -22 19 17 o 19.84574 1.664395  57.29133       9.143635 4.622578      100.1  59.89244       25.64987 56.91267       9.786580 17.72242 4.976773 19.71602 1.796352 -1.993608      5.291044 0.02 
1 1 1 -22 19 18 o 9.023378 2.934210  12.80167       8.474483 22.01209      -73.3  13.38905       42.36621 12.77719       8.649287 11.97330 5.508365 9.023630 2.966184 2.949670       6.256223 0.04 
1 1 1 -22 19 19 o 11.29199 2.497988  20.26800       7.671733 13.19784      5.5    5.109987       22.11983 22.34065       8.179436 9.343080 4.168740 11.84252 2.547750 -2.499440      4.885634 0.03 
1 1 1 -22 19 20 o 19.39221 1.993981  56.97800       10.64959 18.22672      118.5  13.56275       22.08989 70.12417       12.15548 9.981534 4.317030 21.48271 2.050050 -11.50118      4.779064 0.08 
1 1 1 -22 19 21 o 9.703561 3.014421  16.29602       9.029872 12.15599      -69.5  9.653634       22.57997 17.56053       9.851958 9.348194 4.188488 9.989132 3.155322 -0.6409378     5.243995 0.03 
1 1 1 -22 19 22 o 6.233418 2.914102  -5.473020      12.60155 10.65791      164.9  5.257459       20.81465 -11.68176      15.83292 8.560037 3.909165 6.412601 3.074649 2.147436       4.973433 0.01 
1 1 1 -22 19 23 o 5.747159 2.760842  -10.65606      12.90362 4.892476      43.0   -3.399302      22.66163 -14.13766      15.69673 7.861827 3.744438 6.100653 2.958521 1.761174       4.772176 0.01 
1 1 1 -22 19 24 o 10.18205 4.198692  25.78122       19.32282 7.297608      -37.7  0.000000       0.000000 25.78122       19.32282 ?        ?        10.18205 4.198692 ?              ?        0.02 
1 1 1 -22 19 25 o 18.35578 2.937856  62.12267       14.55867 6.188451      125.5  87.42698       18.64312 22.57289       23.30737 21.27529 3.238440 9.313977 4.207100 11.96132       5.309161 0.03 
1 1 1 -22 19 26 o 6.096085 2.844872  -1.124790      11.92363 5.164853      -120.4 4.237669       13.76821 -17.21231      23.84734 6.924739 3.168788 6.663405 3.310719 0.2613339      4.582803 0.01 
1 1 1 -22 20 1  o 17.36151 2.528295  44.45125       11.90385 12.33261      -73.4  41.09718       18.37444 46.87714       15.62657 16.10152 4.080129 17.53313 3.311356 -1.431610      5.254762 0.02 
1 1 1 -22 20 2  o 35.41129 1.594571  178.0918       15.73551 26.87319      -175.6 192.2597       23.96737 167.3582       20.86130 36.44292 2.366747 34.07201 2.203269 2.370903       3.233556 0.10 
1 1 1 -22 20 3  o 23.42735 1.914593  78.79043       12.42251 28.68912      0.2    81.73642       18.81567 76.51402       16.53974 23.45402 2.935498 22.81068 2.644175 0.6433430      3.950798 0.07 
1 1 1 -22 20 4  o 32.86746 1.993878  154.9507       18.22333 28.55721      -164.0 168.1740       23.16694 133.4894       29.51380 34.02210 2.453715 29.61141 3.644203 4.410690       4.393283 0.10 
1 1 1 -22 20 5  o 15.06504 2.558579  33.73599       10.38431 14.64000      11.2   61.58443       17.29740 18.04351       12.98453 20.20376 3.168455 11.04796 3.634439 9.155801       4.821644 0.02 
1 1 1 -22 20 6  o 30.44368 1.645921  131.9731       13.94759 11.54433      160.0  113.3915       22.47843 143.6057       17.78538 27.63132 2.957705 31.60991 2.024502 -3.978584      3.584219 0.04 
1 1 1 -22 20 7  o 22.56545 2.295595  74.16747       14.27145 14.07016      -86.9  50.65250       19.90223 99.05718       20.47574 17.82706 4.083770 25.82419 2.887289 -7.997135      5.001361 0.04 
1 1 1 -22 20 8  o 6.121119 2.696794  -1.784609      8.971567 3.699374      98.9   28.10360       15.98285 -15.53427      10.84052 13.33511 3.984631 5.201859 2.506933 8.133247       4.707653 0.00 
1 1 1 -22 20 9  o 17.11650 2.675224  43.83289       12.37492 23.69446      -111.4 54.27425       49.15869 43.12645       12.78670 17.48372 6.873257 16.92293 2.802401 0.5607834      7.422608 0.05 
1 1 1 -22 20 10 o 6.416449 2.298143  5.206859       5.224894 11.68871      131.3  29.81195       19.37041 3.276185       5.426013 13.59214 4.437245 5.876558 2.291341 7.715577       4.993935 0.01 
1 1 1 -22 20 11 o 28.91947 1.317231  118.7150       10.61503 24.36526      30.5   111.3535       23.87749 120.5282       11.85047 26.96746 3.233514 29.08639 1.462957 -2.118923      3.549064 0.10 
1 1 1 -22 20 12 o 17.37616 1.627576  43.52282       7.809478 6.428663      121.0  31.15796       21.12082 45.48103       8.405149 13.66387 4.637989 17.73534 1.717751 -4.071474      4.945868 0.02 
1 1 1 -22 20 13 o 6.771937 2.532752  5.476958       6.452427 7.215869      73.8   4.266728       21.01713 5.602897       6.779847 9.688549 4.200557 6.889047 2.592092 2.799502       4.935952 0.01 
1 1 1 -22 20 14 o 8.841769 3.490930  8.996380       12.72968 7.433828      157.7  11.51091       23.11955 7.902421       15.24936 10.72670 4.520368 9.097425 3.738455 1.629278       5.865984 0.01 
1 1 1 -22 20 15 o 6.119369 2.399447  3.745349       5.977687 10.22560      -18.9  -13.22836      23.13967 4.959084       6.187720 8.352175 3.918816 6.516710 2.470876 1.835465       4.632748 0.01 
1 1 1 -22 20 16 o 8.969776 2.546016  12.57153       6.676055 9.046893      -9.0   -4.466802      22.43347 14.22710       6.992884 8.799240 4.033408 9.515667 2.570247 -0.7164268     4.782734 0.01 
1 1 1 -22 20 17 o 12.39837 2.284492  23.70177       7.621944 5.871809      -99.4  7.891732       21.62908 25.94345       8.144391 9.720906 4.237386 12.95879 2.335376 -3.237883      4.838329 0.01 
1 1 1 -22 20 18 o 18.32435 1.738490  49.68887       8.793979 2.811733      -10.6  26.63313       22.33477 53.91891       9.566742 11.85989 4.641680 19.04397 1.820145 -7.184075      4.985792 0.01 
1 1 1 -22 20 19 o 9.372275 2.910854  14.64371       8.420570 10.72575      117.6  -5.519809      20.91311 18.54521       9.199229 8.047487 3.759517 10.45256 2.995802 -2.405069      4.807161 0.02 
1 1 1 -22 20 20 o 18.79395 2.467596  56.58502       12.64426 14.60105      -82.9  0.000000       0.000000 56.58502       12.64426 ?        ?        18.79395 2.467596 ?              ?        0.06 
1 1 1 -22 20 21 o 15.79949 2.508008  40.85445       10.70142 7.436010      -37.9  46.37629       20.55992 38.80259       12.53297 14.22227 4.565706 14.80365 3.128316 -0.5813751     5.534621 0.03 
1 1 1 -22 20 22 o 5.814106 2.657559  -1.952846      9.648158 11.64622      97.0   -16.53547      18.53305 3.468568       11.30018 6.486690 3.161364 6.926636 3.039994 -0.4399457     4.385861 0.01 
1 1 1 -22 20 23 o 7.723483 3.445312  6.703099       15.09975 6.882916      -95.0  -17.41856      29.66983 15.13453       17.54132 7.639700 3.777522 8.888125 3.845554 -1.248425      5.390543 0.01 
1 1 1 -22 20 24 o 9.120273 3.840171  18.83741       16.66290 0.6291385     -1.7   72.72214       29.87943 -5.484716      20.07429 13.74505 5.371865 7.080108 3.411947 6.664947       6.363829 0.00 
1 1 1 -22 20 25 o 7.336258 3.085285  9.110791       10.73531 6.054082      130.7  4.951794       12.62697 19.95657       20.39084 6.908342 3.110681 8.826558 3.965488 -1.918216      5.039983 0.01 
1 1 1 -22 20 26 f 11.92657 3.581996  33.02349       12.89117 5.927120      -66.6  36.66883       14.98586 22.64928       25.28079 11.94352 3.903121 8.689058 4.082950 3.254458       5.648437 0.03 
1 1 1 -22 21 1  o 16.50290 3.139560  41.68741       13.94693 9.796436      -142.7 17.07290       37.39719 45.66399       15.03137 13.45518 5.713280 17.24587 3.238521 -3.790687      6.567312 0.02 
1 1 1 -22 21 2  o 6.486837 2.788980  0.1422809      9.113933 15.73380      -9.2   21.30158       13.36861 -18.23160      12.45765 11.75966 3.670114 5.523730 2.668329 6.235930       4.537590 0.01 
1 1 1 -22 21 3  o 5.410419 2.516594  -7.495587      9.209305 8.230021      134.8  5.312070       13.45980 -18.76883      12.62782 8.554055 3.513394 5.536829 2.677538 3.017226       4.417369 0.00 
1 1 1 -22 21 4  o 28.84814 1.665351  118.8671       13.36548 12.73381      -124.2 110.4061       20.09941 125.5742       17.89531 27.33565 2.665563 29.42068 2.192858 -2.085032      3.451644 0.04 
1 1 1 -22 21 5  o 6.087389 2.808143  -7.447056      11.11693 6.507476      -97.6  -7.485865      13.46292 -7.363881      19.70932 6.819293 3.125373 8.436494 3.833799 -1.617201      4.946309 0.00 
1 1 1 -22 21 6  o 6.050878 2.732593  -4.173836      9.826776 16.05060      89.0   -1.980016      14.73388 -5.931590      13.18851 7.799976 3.445389 6.903124 3.136644 0.8968515      4.659317 0.01 
1 1 1 -22 21 7  o 5.480383 2.516653  -5.551558      8.787528 2.001099      -76.0  -11.34502      15.03533 -2.545825      10.82977 6.863742 3.200284 6.602468 2.933178 0.2612739      4.341123 0.00 
1 1 1 -22 21 8  o 23.18618 1.833325  77.57291       11.77967 25.53137      -24.9  76.27280       20.47068 78.21655       14.40333 22.16257 3.415564 23.09446 2.261203 -0.9318886     4.096232 0.08 
1 1 1 -22 21 9  o 18.15126 2.083414  48.27310       10.37426 10.72851      147.1  39.75893       18.87344 51.95938       12.41864 15.43954 4.244251 18.68640 2.436672 -3.246863      4.893980 0.03 
1 1 1 -22 21 10 o 16.52860 1.614806  39.40719       7.362045 8.033379      50.8   55.34369       21.24021 37.23119       7.848581 18.17794 4.257419 16.00559 1.785499 2.172350       4.616668 0.02 
1 1 1 -22 21 11 o 23.19658 1.531088  77.18365       9.867322 8.301873      70.2   138.5693       47.51248 74.41673       10.08725 26.16421 6.522687 22.74912 1.597225 3.415089       6.715398 0.03 
1 1 1 -22 21 12 o 14.68384 1.818513  31.57756       7.301172 6.296204      -91.0  42.82044       21.60439 30.12796       7.757594 15.54064 4.630046 14.27028 2.000615 1.270355       5.043787 0.01 
1 1 1 -22 21 13 o 6.998501 2.561420  6.325323       6.536099 13.32569      7.6    -33.82557      21.32735 10.48723       6.866503 6.753403 3.312423 8.330131 2.634584 -1.576727      4.232396 0.01 
1 1 1 -22 21 14 o 11.52981 2.321295  20.41846       7.218606 10.53015      88.1   1.239554       21.46652 22.86370       7.664979 9.203499 4.106572 12.21266 2.331430 -3.009165      4.722235 0.02 
1 1 1 -22 21 15 o 7.449450 3.517101  -13.04634      19.16204 3.871725      126.5  -13.04634      19.16204 0.000000       0.000000 7.449450 3.517101 ?        ?        ?              ?        0.00 
1 1 1 -22 21 16 o 13.86880 2.098380  29.22897       7.876939 4.920297      -89.8  5.197449       20.75548 33.27261       8.513887 9.244083 4.086002 14.80100 2.119260 -5.556917      4.602898 0.01 
1 1 1 -22 21 17 o 8.213589 2.612849  10.66695       6.745212 3.176250      60.3   -11.27621      20.54201 13.31883       7.141176 7.651507 3.621183 9.073750 2.651226 -1.422243      4.487980 0.01 
1 1 1 -22 21 18 o 3.714957 1.819397  -11.12430      6.360903 7.693464      -137.5 -13.98206      18.35272 -10.73415      6.781230 6.939636 3.322796 3.931274 1.915138 3.008363       3.835196 0.00 
1 1 1 -22 21 19 o 11.85664 2.885935  24.04778       9.468551 12.90217      -120.2 19.17359       21.70460 25.19342       10.52263 10.26591 4.355533 11.96032 3.117667 -1.694408      5.356353 0.03 
1 1 1 -22 21 20 o 10.85645 3.046125  21.05964       9.613395 10.91637      12.2   14.26133       18.23694 23.67564       11.31281 9.309418 3.972543 11.26470 3.349033 -1.955286      5.195875 0.03 
1 1 1 -22 21 21 o 13.31683 3.273828  33.24989       12.09344 2.708468      -166.9 51.67702       34.40493 30.65217       12.91777 12.11696 5.311591 12.43450 3.545582 -0.3175383     6.386247 0.01 
1 1 1 -22 21 22 o 8.013305 3.532206  8.798591       15.40899 10.07043      115.8  5.001557       30.57835 10.09096       17.83961 8.701456 4.197718 8.339774 3.730820 0.3616819      5.616035 0.02 
1 1 1 -22 21 23 o 9.171794 4.354561  19.84199       30.16629 3.158948      -54.7  19.84199       30.16629 0.000000       0.000000 9.171794 4.354561 ?        ?        ?              ?        0.01 
1 1 1 -22 21 24 o 7.196667 3.325443  4.467974       15.68507 3.899321      175.8  47.18918       29.86788 -11.80016      18.43111 10.55672 4.766041 6.346244 3.105746 4.210473       5.688655 0.01 
1 1 1 -22 21 25 o 7.058608 3.060502  7.742659       11.15827 1.798234      -34.5  8.610742       13.09283 5.438882       21.32913 7.318441 3.239550 7.531374 3.599625 -0.2129331     4.842725 0.00 
1 1 1 -22 22 1  o 12.91009 2.890986  25.72672       10.16776 11.51732      -87.5  26.03053       15.27586 25.48505       13.62424 12.73549 3.914637 12.63778 3.653158 0.9771538E-01  5.354433 0.02 
1 1 1 -22 22 2  o 19.24802 2.118842  54.22694       11.20625 30.00801      90.8   45.41421       16.37147 61.99626       15.37179 16.91201 3.576735 20.27841 2.786812 -3.366400      4.534243 0.06 
1 1 1 -22 22 3  o 10.62746 2.962362  17.44938       9.123857 12.82179      -142.8 7.045205       13.81866 25.49032       12.14829 8.840411 3.586705 12.69793 3.369105 -3.857523      4.920906 0.02 
1 1 1 -22 22 4  o 7.808578 3.071008  6.190173       9.817339 19.65811      86.4   5.582795       13.97822 6.781415       13.79129 8.632112 3.566472 8.786841 3.576418 -0.1547298     5.050791 0.02 
1 1 1 -22 22 5  o 8.398492 3.010926  9.499206       8.970887 19.42598      -66.4  -3.184748      13.69717 19.02697       11.87132 7.328924 3.274526 11.05628 3.459673 -3.727353      4.763597 0.02 
1 1 1 -22 22 6  o 9.123963 3.046739  12.22886       9.115537 16.99115      61.2   2.014018       14.61634 18.73072       11.66116 8.220655 3.533142 10.95962 3.428836 -2.738963      4.923414 0.02 
1 1 1 -22 22 7  o 30.71241 2.008641  137.1433       17.14104 8.907204      152.4  152.6059       23.04176 117.9825       25.64957 31.99085 2.600382 27.49192 3.412601 4.498938       4.290435 0.04 
1 1 1 -22 22 8  o 31.74658 1.671328  144.9277       14.77192 0.8504698     -12.8  134.6735       26.52536 149.5376       17.78504 29.44176 3.280331 32.05618 1.995684 -2.614420      3.839704 0.00 
1 1 1 -22 22 9  o 6.644213 2.385492  5.737295       5.633342 8.172329      -156.3 -1.744093      16.18389 6.768725       6.009131 8.038702 3.577590 7.053652 2.470425 0.9850497      4.347661 0.01 
1 1 1 -22 22 10 o 24.25859 1.400520  84.20789       9.451826 7.795453      53.9   55.67258       20.62263 91.79597       10.63454 18.07022 4.169542 25.28213 1.512460 -7.211914      4.435383 0.03 
1 1 1 -22 22 11 o 21.61376 1.495636  67.23950       8.975951 19.69663      -69.4  75.15288       21.59284 65.58643       9.869041 21.33950 3.758983 21.26641 1.674501 0.7309532E-01  4.115083 0.07 
1 1 1 -22 22 12 o 8.683388 2.633885  11.65571       6.945436 12.00573      76.4   33.59197       39.28928 10.94809       7.056571 13.69737 5.837464 8.459223 2.670205 5.238145       6.419188 0.02 
1 1 1 -22 22 13 f 7.653844 2.724438  8.308944       7.331694 8.224537      93.3   -1.645939      20.00410 9.853679       7.880032 8.589824 3.887096 8.161660 2.830852 0.4281635      4.808663 0.01 
1 1 1 -22 22 14 o 10.38216 2.730224  17.35070       8.023406 4.917391      -157.5 18.25527       20.34199 17.18405       8.731270 10.83411 4.367448 10.27335 2.910180 0.5607557      5.248214 0.01 
1 1 1 -22 22 15 o 6.111601 2.423521  3.848069       6.159893 2.947935      119.8  4.990985       20.23598 3.731349       6.466785 9.072586 4.021158 6.168855 2.470897 2.903731       4.719644 0.00 
1 1 1 -22 22 16 o 10.56414 2.582471  18.13097       7.557119 13.81771      -57.8  8.622977       19.81940 19.74850       8.174704 9.261034 4.046217 10.97699 2.687456 -1.715960      4.857396 0.03 
1 1 1 -22 22 17 o 7.256830 2.829123  6.956417       8.270948 5.049368      138.3  25.97219       22.20117 3.891885       8.912527 11.30032 4.560085 6.738897 2.821124 4.561419       5.362194 0.01 
1 1 1 -22 22 18 o 5.441716 2.470151  -2.254974      8.154215 7.329454      147.1  -18.01577      16.54581 2.800951       9.371286 6.198441 3.013229 6.590626 2.830762 -0.3921852     4.134339 0.01 
1 1 1 -22 22 19 o 7.695675 3.012731  8.882652       9.411329 1.864683      -35.1  31.87323       21.73479 3.577288       10.44090 11.55284 4.561462 6.869480 2.969504 4.683361       5.442875 0.00 
1 1 1 -22 22 20 o 5.286974 2.543601  -10.48870      11.04821 6.161373      19.2   -41.01445      17.22819 10.83384       14.39879 5.102188 2.573756 8.356698 3.546613 -3.254510      4.382086 0.01 
1 1 1 -22 22 21 o 7.214782 3.272292  3.033834       14.27394 15.61138      -163.8 -22.11456      27.67792 12.14582       16.66038 7.285244 3.610502 8.504506 3.712843 -1.219263      5.178892 0.03 
1 1 1 -22 22 22 o 7.439922 3.676169  -13.74043      27.92460 10.22367      -15.0  -13.74043      27.92460 0.000000       0.000000 7.439922 3.676169 ?        ?        ?              ?        0.02 
1 1 1 -22 22 23 o 6.896869 3.206661  1.984522       14.92796 7.930177      126.3  18.61022       30.68982 -3.168226      17.08535 8.755494 4.219171 6.733726 3.219285 2.021768       5.307089 0.01 
1 1 1 -22 22 24 o 7.524504 3.422683  8.834318       15.75641 3.317966      99.9   28.89406       29.50199 0.8290095      18.63707 9.062945 4.303883 7.057718 3.370932 2.005227       5.466863 0.01 
1 1 1 -22 23 1  o 20.17823 2.013329  59.64750       11.19898 15.52916      99.3   66.60873       16.32693 53.46223       15.39007 20.85781 2.878373 18.53926 3.079213 2.318552       4.215043 0.04 
1 1 1 -22 23 2  o 6.464388 2.816429  -0.3577937     9.544906 7.568240      -126.5 -15.18265      13.68249 13.69576       13.32180 6.071471 2.896685 9.883318 3.650090 -3.811847      4.659822 0.00 
1 1 1 -22 23 3  o 5.440581 2.496601  -5.098438      8.627094 4.221681      54.2   -11.97887      12.81390 0.6060503      11.66761 6.089615 2.875392 7.234775 3.133252 -1.145160      4.252664 0.00 
1 1 1 -22 23 4  o 9.316530 3.321088  12.45289       10.89837 15.23875      46.8   -10.25329      34.74023 14.93142       11.47778 10.51711 4.890529 9.953024 3.418084 0.5640879      5.966621 0.02 
1 1 1 -22 23 5  o 7.944639 2.929944  8.223331       8.578476 22.44092      -136.3 6.739764       13.77285 9.163686       10.96518 8.663392 3.555690 8.585896 3.281142 0.7749557E-01  4.838267 0.02 
1 1 1 -22 23 6  o 10.83552 2.988883  18.56075       9.341679 14.26859      8.1    6.509037       15.34472 25.65767       11.77523 8.906272 3.713091 12.60709 3.303782 -3.700818      4.970112 0.02 
1 1 1 -22 23 7  o 10.37538 3.072658  17.03835       9.537561 13.27271      157.7  12.09044       17.58548 19.10028       11.35221 10.05537 4.058198 10.91275 3.378223 -0.8573723     5.280281 0.02 
1 1 1 -22 23 8  o 7.838634 3.222707  5.216565       11.33905 26.21684      -108.0 9.907271       15.67511 0.6777596E-01  16.42268 9.413004 3.819664 8.218315 3.633498 1.194689       5.271825 0.03 
1 1 1 -22 23 9  o 14.18405 1.895984  29.78555       7.325549 14.27613      25.0   17.03466       16.86319 32.75152       8.133038 10.66545 4.070671 14.83219 2.014656 -4.166741      4.541938 0.03 
1 1 1 -22 23 10 o 16.17752 1.758594  38.42366       7.820800 8.446751      -142.9 2.547577       18.77430 45.95640       8.602757 8.857296 3.901769 17.70505 1.762506 -8.847752      4.281382 0.02 
1 1 1 -22 23 11 o 20.77525 1.547174  62.62740       8.915936 4.490217      -21.1  45.45209       20.13829 66.81480       9.943583 15.67915 4.412182 21.39343 1.677005 -5.714281      4.720137 0.02 
1 1 1 -22 23 12 o 20.03344 1.739226  59.01028       9.638335 8.852805      145.9  77.64108       21.37756 54.25681       10.79812 21.29869 3.728230 19.01212 2.066040 2.286572       4.262420 0.03 
1 1 1 -22 23 13 o 17.93959 1.933189  48.17059       9.536632 10.79204      -134.2 11.64109       20.04703 58.85530       10.84200 9.818963 4.176671 19.81100 1.985543 -9.992038      4.624604 0.04 
1 1 1 -22 23 14 o 11.36825 2.553756  20.81205       7.912595 7.194508      -52.1  31.33851       38.16919 20.33936       8.088299 12.28953 5.480227 11.19312 2.631083 1.096410       6.079102 0.02 
1 1 1 -22 23 15 o 6.059673 2.501886  3.029806       6.872259 7.776317      12.5   8.179265       18.33098 2.187698       7.412913 8.958034 3.902965 6.036417 2.552538 2.921616       4.663538 0.01 
1 1 1 -22 23 16 o 16.09131 2.474396  41.51178       10.76851 11.10902      95.8   13.97342       23.92719 48.50637       12.05878 9.905994 4.382437 17.33003 2.568145 -7.424038      5.079480 0.04 
1 1 1 -22 23 17 o 19.83710 2.066407  61.02327       11.28493 4.238090      -84.3  40.02479       19.80021 71.12589       13.73386 13.35761 4.490749 21.11158 2.369255 -7.753968      5.077420 0.02 
1 1 1 -22 23 18 f 10.53227 3.693274  22.22006       13.43313 4.513348      155.1  38.65273       24.45492 15.11925       16.07557 12.09012 4.817580 9.211308 3.816984 2.878816       6.146417 0.01 
1 1 1 -22 23 19 o 5.917552 2.761976  -4.333749      11.24579 5.567854      170.2  3.974409       18.05492 -9.600163      14.37476 7.894275 3.618535 6.139277 2.939880 1.754998       4.662262 0.01 
1 1 1 -22 23 20 o 6.421700 2.999044  -2.927406      13.29086 9.426438      -54.4  13.87030       26.23118 -8.729330      15.41626 9.028274 4.215328 6.323087 3.032308 2.705186       5.192676 0.01 
1 1 1 -22 23 21 o 7.200469 3.282210  4.034341       14.58649 7.922394      168.5  -13.68505      28.37543 10.39843       17.00537 7.456468 3.688245 8.089929 3.629005 -0.6334610     5.174246 0.01 
1 1 1 -22 23 22 f 6.014367 2.908324  -8.871634      14.89387 11.49017      42.4   -33.51559      28.50346 0.3842357      17.46831 6.645246 3.346866 7.054757 3.338920 -0.4095106     4.727569 0.02 
1 1 1 -22 24 1  f 7.939522 3.166404  6.559293       10.57331 16.68750      142.7  9.658427       13.02082 0.5595480      18.11693 8.980131 3.535224 8.639653 3.818211 0.3404779      5.203513 0.02 
1 1 1 -22 24 2  o 7.194899 2.939224  4.263148       9.356189 16.31691      -34.1  9.560658       14.14342 0.1409924      12.47616 9.132874 3.655504 7.323255 3.204692 1.809620       4.861353 0.01 
1 1 1 -22 24 3  o 12.72024 2.933900  25.69915       10.21416 12.23304      -43.6  14.06839       15.16767 35.35028       13.81668 10.03544 3.853003 14.68742 3.429551 -4.651984      5.158241 0.02 
1 1 1 -22 24 4  o 10.71087 3.046039  18.37944       9.546681 9.710842      35.4   15.76583       14.72392 20.27513       12.53968 10.27744 3.829535 11.13763 3.564682 -0.8601904     5.231854 0.01 
1 1 1 -22 24 5  o 7.847232 3.255750  4.980979       11.71588 21.37307      -164.0 0.000000       0.000000 4.980979       11.71588 ?        ?        7.847232 3.255750 ?              ?        0.02 
1 1 1 -22 24 6  o 4.248837 2.076284  -14.06136      8.149199 7.676402      15.1   -23.41616      14.08392 -9.353060      9.991671 5.519509 2.704026 5.372612 2.537514 0.1468973      3.708198 0.00 
1 1 1 -22 24 7  o 14.70058 1.891905  32.07020       7.590469 16.75870      -79.7  21.04119       16.30426 35.12207       8.576599 11.25228 4.055990 15.31581 2.056207 -4.063528      4.547421 0.04 
1 1 1 -22 24 8  f 5.981857 2.380686  3.395543       5.964743 8.392568      99.4   3.516743       16.25661 3.376688       6.411939 8.462255 3.681378 6.114854 2.456568 2.347400       4.425751 0.01 
1 1 1 -22 24 9  f 20.75901 1.597925  62.80256       9.196470 12.77332      72.7   29.28811       19.23768 72.73024       10.47034 12.60101 4.419686 22.29181 1.693822 -9.690799      4.733145 0.04 
1 1 1 -22 24 10 o 23.74458 1.723604  82.82259       11.35653 7.032700      -108.9 50.18583       19.88381 98.62315       13.83510 16.41118 4.289496 25.75838 1.936622 -9.347204      4.706409 0.03 
1 1 1 -22 24 11 o 17.11458 1.997815  44.12163       9.373363 16.89479      -172.8 17.73420       17.93902 54.03148       10.99345 10.45359 4.138829 18.87389 2.121479 -8.420294      4.650868 0.05 
1 1 1 -22 24 12 o 14.91680 2.053057  33.90490       8.329627 23.36781      -24.5  -1.528605      17.13550 44.86834       9.531543 7.839407 3.567250 17.20924 2.020860 -9.369835      4.099896 0.06 
1 1 1 -22 24 13 o 9.866840 2.744810  16.12121       7.841536 2.661165      -64.8  3.760489       17.41563 19.26435       8.782116 8.366473 3.718072 10.71690 2.874127 -2.350429      4.699433 0.00 
1 1 1 -22 24 14 o 24.63744 1.530054  89.22719       10.48008 7.820637      114.4  37.29570       20.42671 107.7809       12.20950 13.16552 4.558224 27.00033 1.626055 -13.83481      4.839573 0.04 
1 1 1 -22 24 15 o 13.76788 3.084845  33.03802       11.57140 12.58723      50.0   17.39946       30.60585 35.64627       12.49917 10.36767 4.736792 14.18215 3.227330 -3.814487      5.731741 0.04 
1 1 1 -22 24 16 o 17.19142 4.224174  61.29444       20.14143 13.12898      -123.2 61.29444       20.14143 0.000000       0.000000 17.19142 4.224174 ?        ?        ?              ?        0.06 
1 1 1 -22 24 17 o 5.779260 2.619880  -1.338668      9.135591 2.453674      -21.8  -15.95342      17.58782 4.061430       10.69097 6.386119 3.104966 6.936928 3.001761 -0.5508094     4.318725 0.00 
1 1 1 -22 24 18 o 10.47731 4.034887  24.80726       16.66869 2.696924      -7.4   0.000000       0.000000 24.80726       16.66869 ?        ?        10.47731 4.034887 ?              ?        0.01 
1 1 1 -22 24 19 o 7.014886 3.481108  -23.26039      26.05414 1.516577      59.8   -23.26039      26.05414 0.000000       0.000000 7.014886 3.481108 ?        ?        ?              ?        0.00 
1 1 1 -22 24 20 o 5.291134 2.582931  -13.33767      12.51652 4.287428      -150.6 -4.804855      27.03587 -15.66543      14.12095 7.699472 3.766619 5.487106 2.692141 2.212366       4.629799 0.00 
1 1 1 -22 24 21 o 7.116457 3.242067  4.857540       14.20611 10.77997      79.3   14.91873       27.35558 1.142204       16.62341 8.546896 4.082688 7.023155 3.303494 1.523741       5.251801 0.02 
1 1 1 -22 25 1  o 6.726110 2.887386  1.417563       9.740013 6.493314      -129.9 3.945753       13.24905 -1.555604      14.36778 7.980820 3.395142 7.498650 3.351806 0.4821701      4.770912 0.00 
1 1 1 -22 25 2  o 13.51786 3.331103  30.30044       12.49822 16.17523      24.8   27.24995       14.70639 38.23259       23.71468 12.55986 3.837287 14.10751 4.909885 -1.547651      6.231512 0.03 
1 1 1 -22 25 3  o 5.905670 2.689239  -4.008186      9.760300 13.06983      -131.2 3.013538       15.30149 -8.824944      12.67329 8.239532 3.578162 6.244585 2.920320 1.994947       4.618605 0.01 
1 1 1 -22 25 4  o 5.663301 2.582249  -3.965179      9.036641 3.745235      -132.8 1.037061       13.80432 -7.716268      11.95395 7.654504 3.359698 6.140942 2.860023 1.513563       4.412177 0.00 
1 1 1 -22 25 5  o 9.812217 3.147855  15.54498       9.774331 19.12728      121.0  7.770535       15.16009 21.07590       12.78692 8.831151 3.686906 11.16379 3.602203 -2.332638      5.154526 0.03 
1 1 1 -22 25 6  o 23.17712 1.895458  79.48368       12.16684 14.59593      -63.0  83.89310       18.90925 76.36840       15.89394 22.87423 3.033521 22.17436 2.615767 0.6998711      4.005557 0.06 
1 1 1 -22 25 7  o 23.23887 1.676700  79.07550       10.81313 14.01117      29.8   60.95826       31.32455 81.52641       11.52134 16.37136 5.645770 23.54036 1.764621 -7.168997      5.915117 0.06 
1 1 1 -22 25 8  o 9.524495 2.686888  14.61996       7.458592 16.18053      137.6  13.45507       16.43499 14.92211       8.370177 9.727236 3.924114 9.575141 2.888690 0.1520948      4.872699 0.03 
1 1 1 -22 25 9  o 11.06748 2.822581  20.12172       8.753923 14.39916      -90.3  7.601357       16.95259 24.67408       10.22223 8.897804 3.814275 12.15768 3.022379 -3.259878      4.866567 0.03 
1 1 1 -22 25 10 o 6.147666 2.561857  2.723098       7.299837 5.781524      108.3  -3.181828      15.64759 4.365718       8.252942 7.373545 3.375660 6.748991 2.759188 0.6245537      4.359839 0.01 
1 1 1 -22 25 11 o 11.59142 3.589983  24.40450       12.81831 3.418296      -6.2   18.63047       16.40417 33.45829       20.54139 10.30332 3.993376 12.66776 4.554349 -2.364438      6.057158 0.01 
1 1 1 -22 25 12 o 15.28127 2.120260  36.16446       8.808760 6.190332      -112.3 1.445897       17.83777 47.36168       10.13013 8.089211 3.664574 17.52006 2.112074 -9.430846      4.229653 0.02 
1 1 1 -22 25 13 o 14.28118 2.846995  34.38867       10.96077 14.40584      86.0   16.65085       21.91803 40.30380       12.65708 9.972699 4.306672 15.28076 3.071323 -5.308061      5.289655 0.05 
1 1 1 -22 25 14 o 16.71984 2.390731  45.01337       10.85042 2.597797      -67.8  25.00345       17.87751 56.68303       13.65254 10.90651 4.184171 18.43346 2.733616 -7.526952      4.997994 0.01 
1 1 1 -22 25 15 o 5.328232 2.468210  -3.979250      8.720593 7.595620      -86.7  15.78827       16.76717 -11.30921      10.21020 9.351537 3.888648 5.022643 2.423653 4.328894       4.582103 0.01 
1 1 1 -22 25 16 o 6.312147 2.755458  2.243684       9.174264 5.666940      -47.5  -6.387290      17.36055 5.587936       10.80645 6.967319 3.306624 7.172901 3.059324 -0.2055817     4.504800 0.01 
1 1 1 -22 25 17 o 5.893346 2.804361  -7.536904      12.65310 2.104263      -93.5  -5.830375      26.83787 -8.024644      14.34779 7.973553 3.867192 6.208086 2.963083 1.765466       4.871861 0.00 
1 1 1 -22 25 18 o 7.975669 3.872043  -2.173261      27.08030 6.630654      112.0  -2.173261      27.08030 0.000000       0.000000 7.975669 3.872043 ?        ?        ?              ?        0.01 
1 1 1 -22 25 19 o 13.89375 3.863090  43.59571       15.53693 4.308074      78.5   48.02946       30.57342 42.05203       18.04002 10.96061 4.895018 12.65776 4.286496 -1.697148      6.506554 0.02 
1 1 1 -22 26 1  o 19.61741 2.285612  58.50924       12.29286 10.43768      -14.9  58.50117       17.02520 58.51801       17.76804 18.78345 3.367913 18.63315 3.542490 0.1502934      4.887952 0.03 
1 1 1 -22 26 2  o 5.324290 2.549305  -12.19478      10.80189 2.443262      -165.9 -6.309715      16.57991 -16.53498      14.23840 7.406296 3.421130 5.976482 2.878439 1.429813       4.470967 0.00 
1 1 1 -22 26 3  o 12.59237 3.483024  27.28956       12.66648 10.18251      -173.1 17.69802       15.16261 49.44265       23.04342 10.40258 3.884186 15.73375 4.802651 -5.331162      6.176759 0.02 
1 1 1 -22 26 4  o 10.38674 2.737086  17.48954       8.053025 5.738654      -89.6  0.3135190      14.57813 25.03258       9.660814 7.632240 3.396158 12.39677 2.849100 -4.764529      4.432975 0.01 
1 1 1 -22 26 5  o 10.21739 2.805300  17.07728       8.251018 4.372006      95.3   7.696963       15.46406 20.81054       9.755724 8.723524 3.687656 11.16052 3.044803 -2.436994      4.782220 0.01 
1 1 1 -22 26 6  o 16.07314 2.003197  39.07005       8.801003 8.122378      -40.0  19.05297       15.94139 47.84616       10.55545 10.53221 3.972120 17.68681 2.182307 -7.154599      4.532130 0.02 
1 1 1 -22 26 7  f 21.31181 2.082141  68.94907       12.23974 12.32858      85.5   64.98973       18.64401 71.94800       16.22601 19.28389 3.592613 21.10719 2.822162 -1.823301      4.568530 0.05 
1 1 1 -22 26 8  o 16.62897 2.011325  42.06708       9.154899 7.166318      -128.5 18.22385       18.24913 50.08555       10.58292 10.33660 4.147190 18.06876 2.137717 -7.732157      4.665729 0.02 
1 1 1 -22 26 9  o 16.70747 1.990764  42.54411       9.110112 3.250480      -17.5  8.992380       17.64935 54.73025       10.63663 8.956328 3.866168 18.93063 2.043415 -9.974299      4.372962 0.01 
1 1 1 -22 26 10 o 10.36450 2.788843  18.11166       8.251961 7.729977      -20.6  -3.814016      16.30626 25.65985       9.567515 7.304611 3.380714 12.35065 2.833037 -5.046039      4.410819 0.02 
1 1 1 -22 26 11 o 4.973367 2.305554  -4.347732      7.630553 8.938263      131.6  -6.260062      20.32252 -4.033886      8.232928 7.714622 3.636107 5.225935 2.412834 2.488688       4.363833 0.01 
1 1 1 -22 26 12 o 14.85692 2.634501  36.54300       10.53511 10.23875      154.7  24.84328       17.70779 42.95307       13.10714 10.93040 4.171470 15.67798 3.102193 -4.747583      5.198534 0.03 
1 1 1 -22 26 13 f 5.682542 2.588080  -2.133605      9.044754 9.429473      -31.2  -7.784161      16.29843 0.3809732      10.87259 6.782525 3.214525 6.494804 2.908499 0.2877212      4.335036 0.01 
1 1 1 -22 26 14 o 7.938943 3.074846  10.17785       9.720595 1.552160      22.1   11.92104       16.94515 9.322844       11.86741 8.758686 3.784579 7.965619 3.288159 0.7930675      5.013484 0.00 
1 1 1 -22 26 15 o 7.690488 3.047402  9.418819       9.732908 7.696142      -70.6  -7.668310      17.81319 16.69105       11.62093 6.877313 3.287716 9.272866 3.411824 -2.395554      4.738103 0.01 
1 1 1 -22 26 16 o 10.45155 4.720715  33.91663       29.34155 5.416376      173.1  33.91663       29.34155 0.000000       0.000000 10.45155 4.720715 ?        ?        ?              ?        0.01 
1 1 1 -22 26 17 o 6.441628 3.009065  -2.099837      13.39280 0.8512469     119.4  8.607108       28.54571 -5.121869      15.16553 8.574913 4.115883 6.476040 3.078371 2.098873       5.139733 0.00 
1 1 1 -22 26 18 o 5.961979 2.847483  -6.512168      13.29599 4.285432      28.5   -15.08679      27.42194 -3.876731      15.20257 7.264944 3.599263 6.505661 3.089481 0.7592835      4.743373 0.01 
1 1 1 -22 27 1  o 7.663403 3.319775  3.063800       13.10522 9.450527      139.8  -17.74130      25.95010 10.18656       15.18373 8.199181 3.932581 9.057518 3.727111 -0.8583374     5.418168 0.01 
1 1 1 -22 27 2  f 16.62518 2.692491  44.12087       12.07901 17.90022      -94.5  43.12279       16.74780 45.20288       17.43766 15.40303 3.891080 15.70251 3.972433 -0.2994766     5.560641 0.05 
1 1 1 -22 27 3  o 10.28935 2.867941  17.55865       8.551791 15.55287      111.3  11.39101       15.49356 20.26094       10.25552 9.194949 3.772277 10.89595 3.175343 -1.701000      4.930809 0.02 
1 1 1 -22 27 4  o 11.78087 2.762971  22.81989       8.935839 9.008047      -52.8  0.4777653      15.85928 33.21208       10.81620 7.789163 3.498492 14.24150 2.818178 -6.452337      4.492391 0.02 
1 1 1 -22 27 5  o 21.49629 2.034361  70.13154       12.07269 13.87851      40.9   61.38643       17.75759 77.64764       16.46258 18.71973 3.524552 21.94851 2.744432 -3.228781      4.467032 0.05 
1 1 1 -22 27 6  o 11.84764 2.906338  23.64006       9.546329 2.221183      -80.0  10.10639       15.98226 31.14679       11.90298 8.933323 3.761157 13.40069 3.219516 -4.467369      4.950917 0.00 
1 1 1 -22 27 7  o 10.61125 2.778176  18.88621       8.331624 8.834807      -132.4 26.92945       16.09976 15.94433       9.736810 11.72527 4.047358 9.629050 3.146112 2.096216       5.126318 0.02 
1 1 1 -22 27 8  o 8.929712 3.080456  13.43095       9.325693 10.19327      29.2   0.000000       0.000000 13.43095       9.325693 ?        ?        8.929712 3.080456 ?              ?        0.02 
1 1 1 -22 27 9  o 8.365710 2.895613  11.56023       8.242814 9.999046      -145.0 -2.157861      16.26445 16.30141       9.561720 7.379174 3.401379 9.635085 3.115482 -2.255911      4.612548 0.02 
1 1 1 -22 27 10 o 6.457568 2.753469  3.069091       8.749454 8.468871      89.7   0.000000       0.000000 3.069091       8.749454 ?        ?        6.457568 2.753469 ?              ?        0.01 
1 1 1 -22 27 11 o 13.06072 2.890241  29.66231       10.26722 6.273403      -11.9  43.90639       17.70128 22.44052       12.60404 14.36263 4.167696 10.72219 3.582649 3.640439       5.495913 0.02 
1 1 1 -22 27 12 o 5.851348 2.653979  -1.301963      9.390168 8.532135      142.4  2.475367       16.57794 -3.086382      11.39427 7.660234 3.494596 6.133177 2.834131 1.527057       4.499389 0.01 
1 1 1 -22 27 13 o 6.505120 2.811175  3.340306       9.351748 8.237014      -47.8  22.31742       17.18254 -4.647042      11.14740 10.07822 4.030752 5.857584 2.739188 4.220637       4.873409 0.01 
1 1 1 -22 27 14 o 6.746129 3.033952  1.907391       11.97058 4.942289      170.0  -16.17971      16.61936 21.40796       17.25653 6.078527 2.969255 9.801599 3.996400 -3.723071      4.978724 0.01 
1 1 1 -22 27 15 o 7.871572 3.840575  -6.330722      27.56819 2.038756      141.1  -6.330722      27.56819 0.000000       0.000000 7.871572 3.840575 ?        ?        ?              ?        0.00 
1 1 1 -22 28 4  o 14.13531 2.619717  32.43402       9.965065 9.222247      -161.2 17.59157       15.83927 42.15756       12.82019 10.04506 3.915387 15.82636 3.009315 -5.781306      4.938242 0.02 
1 1 1 -22 28 5  o 6.201116 2.660754  1.951173       8.263706 11.52657      59.7   13.08581       15.95931 -2.127837      9.659474 9.267982 3.818179 5.953646 2.696946 3.314337       4.674613 0.01 
1 1 1 -22 28 6  o 7.612224 3.318031  4.247097       13.26034 5.303519      -144.3 7.668426       16.47026 -2.056768      22.35664 8.518490 3.705670 8.330269 3.890136 0.1882210      5.372630 0.01 
1 1 1 -22 28 7  o 4.595767 2.193095  -8.055672      7.851599 10.28296      -106.6 -0.4904200     15.59636 -10.62386      9.087090 7.409927 3.383904 4.772675 2.298874 2.637253       4.090920 0.01 
1 1 1 -22 28 8  o 10.25324 2.983343  18.55953       9.059151 6.338873      28.7   6.271521       20.67146 21.48055       10.07854 8.680402 3.937378 10.91989 3.137592 -2.239485      5.034623 0.01 
1 1 1 -22 28 9  o 12.21836 3.019728  26.53507       10.24848 3.968824      -67.2  -2.792285      17.21854 42.62463       12.75357 7.351666 3.426775 15.58715 3.037776 -8.235479      4.579396 0.01 
1 1 1 -22 28 10 o 7.184059 2.946305  6.606462       9.447418 8.887862      169.0  -1.380482      17.22615 10.04217       11.29813 7.412215 3.445724 8.061678 3.253084 -0.6494627     4.738730 0.01 
1 1 1 -22 28 11 o 6.959669 2.943953  5.277002       9.866251 7.564852      43.2   -15.29240      17.16079 15.43316       12.05844 6.312529 3.068696 9.073153 3.447180 -2.760625      4.615186 0.01 
1 1 1 -22 28 12 o 8.485174 3.344226  12.88165       11.66375 3.148440      -53.9  -27.09893      28.51656 20.91396       12.78182 7.275327 3.615695 10.08594 3.596494 -2.810614      5.099806 0.01 
1 1 1 -21 0  1  o 158.1462 2.801743  3503.532       123.7058 130.4190      0.0    3503.532       123.7058 3503.532       123.7058 158.1462 2.801743 158.1462 2.801743 0.000000       0.000000 0.53 
1 1 1 -21 0  2  o 133.1927 2.524989  2484.615       93.88550 51.91254      180.0  2484.615       93.88550 2484.615       93.88550 133.1927 2.524989 133.1927 2.524989 0.000000       0.000000 0.21 
1 1 1 -21 0  3  o 55.75753 3.260200  439.8085       50.38676 30.26795      180.0  439.8085       50.38676 439.8085       50.38676 55.75753 3.260200 55.75753 3.260200 0.000000       0.000000 0.05 
1 1 1 -21 0  4  o 76.50536 2.065407  820.2596       44.07499 23.91358      0.0    820.2596       44.07499 820.2596       44.07499 76.50536 2.065407 76.50536 2.065407 0.000000       0.000000 0.06 
1 1 1 -21 0  5  o 13.29618 4.745090  32.70590       16.07921 87.41087      0.0    32.70590       16.07921 32.70590       16.07921 13.29618 4.745090 13.29618 4.745090 0.000000       0.000000 0.04 
1 1 1 -21 0  6  f 119.0993 2.334262  1986.501       77.60562 7.713784      0.0    1986.501       77.60562 1986.501       77.60562 119.0993 2.334262 119.0993 2.334262 0.000000       0.000000 0.03 
1 1 1 -21 0  7  o 136.2272 2.507874  2599.302       95.37798 38.03188      180.0  2599.302       95.37798 2599.302       95.37798 136.2272 2.507874 136.2272 2.507874 0.000000       0.000000 0.19 
1 1 1 -21 0  8  o 98.17857 2.923375  1353.228       80.02750 13.80976      0.0    1353.228       80.02750 1353.228       80.02750 98.17857 2.923375 98.17857 2.923375 0.000000       0.000000 0.05 
1 1 1 -21 0  9  o 89.66314 2.042255  1126.172       51.10057 20.71587      0.0    1126.172       51.10057 1126.172       51.10057 89.66314 2.042255 89.66314 2.042255 0.000000       0.000000 0.07 
1 1 1 -21 0  10 o 15.94800 3.928277  41.49770       15.15379 28.88454      0.0    41.49770       15.15379 41.49770       15.15379 15.94800 3.928277 15.94800 3.928277 0.000000       0.000000 0.02 
1 1 1 -21 0  11 o 9.962190 4.552061  20.27290       13.78395 49.21697      180.0  20.27290       13.78395 20.27290       13.78395 9.962190 4.552061 9.962190 4.552061 0.000000       0.000000 0.02 
1 1 1 -21 0  12 o 13.83392 4.421906  33.93761       15.05900 13.49433      0.0    33.93761       15.05900 33.93761       15.05900 13.83392 4.421906 13.83392 4.421906 0.000000       0.000000 0.01 
1 1 1 -21 0  13 o 145.5139 2.582096  2968.619       104.9009 11.54544      180.0  2968.619       104.9009 2968.619       104.9009 145.5139 2.582096 145.5139 2.582096 0.000000       0.000000 0.08 
1 1 1 -21 0  14 o 61.27290 2.648370  528.9924       45.14437 10.73998      0.0    528.9924       45.14437 528.9924       45.14437 61.27290 2.648370 61.27290 2.648370 0.000000       0.000000 0.03 
1 1 1 -21 0  15 o 5.039392 3.374054  -4.843700      13.19756 37.61999      0.0    -4.843700      13.19756 -4.843700      13.19756 5.039392 3.374054 5.039392 3.374054 0.000000       0.000000 0.01 
1 1 1 -21 0  16 o 70.25246 1.908076  692.3540       37.38895 14.28232      0.0    692.3540       37.38895 692.3540       37.38895 70.25246 1.908076 70.25246 1.908076 0.000000       0.000000 0.06 
1 1 1 -21 0  17 o 29.54376 2.260882  124.4469       18.40407 3.207072      180.0  124.4469       18.40407 124.4469       18.40407 29.54376 2.260882 29.54376 2.260882 0.000000       0.000000 0.01 
1 1 1 -21 0  18 o 49.62634 1.887164  346.4448       26.07967 15.24392      180.0  346.4448       26.07967 346.4448       26.07967 49.62634 1.887164 49.62634 1.887164 0.000000       0.000000 0.05 
1 1 1 -21 0  19 o 68.32297 1.901093  655.7704       36.22596 43.89316      0.0    655.7704       36.22596 655.7704       36.22596 68.32297 1.901093 68.32297 1.901093 0.000000       0.000000 0.21 
1 1 1 -21 0  20 o 18.05579 3.330227  50.39122       15.11634 60.36694      180.0  50.39122       15.11634 50.39122       15.11634 18.05579 3.330227 18.05579 3.330227 0.000000       0.000000 0.09 
1 1 1 -21 0  21 o 2.547373 1.797408  -6.106105      5.118052 33.56767      0.0    -6.106105      5.118052 -6.106105      5.118052 2.547373 1.797408 2.547373 1.797408 0.000000       0.000000 0.01 
1 1 1 -21 0  22 o 26.04652 1.652534  96.36388       11.91336 9.663363      180.0  96.36388       11.91336 96.36388       11.91336 26.04652 1.652534 26.04652 1.652534 0.000000       0.000000 0.03 
1 1 1 -21 0  23 f 12.56609 2.849643  25.47116       8.723128 30.06107      180.0  25.47116       8.723128 25.47116       8.723128 12.56609 2.849643 12.56609 2.849643 0.000000       0.000000 0.04 
1 1 1 -21 0  24 o 23.88514 1.954011  82.08375       12.83215 14.53203      180.0  82.08375       12.83215 82.08375       12.83215 23.88514 1.954011 23.88514 1.954011 0.000000       0.000000 0.04 
1 1 1 -21 0  25 o 54.04532 1.604020  412.6902       24.17195 4.687182      180.0  412.6902       24.17195 412.6902       24.17195 54.04532 1.604020 54.04532 1.604020 0.000000       0.000000 0.04 
1 1 1 -21 0  26 o 35.98357 1.691070  184.3255       16.91524 13.26854      0.0    184.3255       16.91524 184.3255       16.91524 35.98357 1.691070 35.98357 1.691070 0.000000       0.000000 0.07 
1 1 1 -21 0  27 o 18.74652 4.105758  59.22529       18.82812 2.437953      0.0    59.22529       18.82812 59.22529       18.82812 18.74652 4.105758 18.74652 4.105758 0.000000       0.000000 0.01 
1 1 1 -21 0  28 o 21.05898 2.193506  65.97767       12.55618 3.542679      180.0  65.97767       12.55618 65.97767       12.55618 21.05898 2.193506 21.05898 2.193506 0.000000       0.000000 0.01 
1 1 1 -21 0  29 o 23.65438 1.996281  82.50300       12.96867 20.94003      0.0    82.50300       12.96867 82.50300       12.96867 23.65438 1.996281 23.65438 1.996281 0.000000       0.000000 0.10 
1 1 1 -21 0  30 f 22.15308 2.947605  78.14387       17.34199 17.56495      180.0  78.14387       17.34199 78.14387       17.34199 22.15308 2.947605 22.15308 2.947605 0.000000       0.000000 0.08 
1 1 1 -21 0  31 f 5.056583 3.302243  1.745957       11.43714 15.99517      0.0    1.745957       11.43714 1.745957       11.43714 5.056583 3.302243 5.056583 3.302243 0.000000       0.000000 0.02 
1 1 1 -21 0  32 o 8.993217 4.332390  21.27279       12.61430 0.5914971     180.0  21.27279       12.61430 21.27279       12.61430 8.993217 4.332390 8.993217 4.332390 0.000000       0.000000 0.00 
1 1 1 -21 0  33 o 6.096642 3.755843  9.169279       12.47519 6.147695      180.0  9.169279       12.47519 9.169279       12.47519 6.096642 3.755843 6.096642 3.755843 0.000000       0.000000 0.01 
1 1 1 -21 0  34 o 5.883789 3.706558  8.437350       12.86112 1.602243      0.0    8.437350       12.86112 8.437350       12.86112 5.883789 3.706558 5.883789 3.706558 0.000000       0.000000 0.00 
1 1 1 -21 1  1  o 48.71649 1.851120  332.5508       25.14957 35.04839      149.4  313.3937       28.85968 393.0204       51.27366 47.26068 2.191618 52.77577 3.497078 -5.515095      4.127074 0.05 
1 1 1 -21 1  2  o 67.16944 1.724732  631.5681       32.34035 51.25382      23.8   639.4540       38.60795 613.0201       59.21062 67.55938 2.047774 66.00488 3.220517 1.554497       3.816426 0.10 
1 1 1 -21 1  3  o 52.09262 1.435495  379.7391       20.87250 71.79465      -112.7 368.9638       29.54927 390.4692       29.48716 51.29957 2.065911 52.78133 2.003230 -1.481758      2.877658 0.12 
1 1 1 -21 1  4  o 31.66359 2.016836  140.8938       17.74918 8.223163      -77.2  190.2654       39.21587 128.1747       19.90460 36.57022 3.898184 30.15676 2.381748 6.413462       4.568213 0.01 
1 1 1 -21 1  5  o 91.57751 1.747017  1173.291       44.69889 26.31097      5.8    1119.669       79.82688 1197.782       53.94977 89.24648 3.206666 92.49894 2.087575 -3.252464      3.826313 0.08 
1 1 1 -21 1  6  o 101.3022 1.534715  1435.264       43.43674 42.60973      120.1  1412.333       60.97116 1458.897       61.89694 100.4301 2.172951 102.0725 2.170449 -1.642426      3.071248 0.15 
1 1 1 -21 1  7  o 84.09260 1.628350  989.2296       38.25747 23.62353      111.1  978.5405       64.62473 994.9968       47.46925 83.48179 2.774598 84.30640 2.015306 -0.8246078     3.429264 0.07 
1 1 1 -21 1  8  o 87.06798 1.436306  1060.201       34.93947 42.14227      -49.3  1037.812       48.98114 1083.395       49.85417 86.09468 2.036300 87.96584 2.028507 -1.871155      2.874258 0.14 
1 1 1 -21 1  9  o 28.37074 1.876778  113.1597       14.79267 25.79870      104.3  100.0292       18.21116 138.6266       25.36208 26.59778 2.479205 31.28819 2.935594 -4.690418      3.842417 0.03 
1 1 1 -21 1  10 o 74.41989 1.372187  774.5818       28.53074 59.33395      -171.5 808.6077       41.14592 743.0714       39.59582 75.96790 1.940178 72.82136 1.947915 3.146538       2.749302 0.18 
1 1 1 -21 1  11 o 26.17963 1.680198  96.31688       12.22464 26.29168      -147.6 105.9364       17.39692 86.93405       17.18159 27.39486 2.294009 24.76768 2.517910 2.627180       3.406222 0.03 
1 1 1 -21 1  12 o 162.4254 1.967400  3695.836       89.28066 20.87011      -104.8 3716.496       126.9152 3675.596       125.6186 162.6465 2.792918 161.7534 2.779647 0.8931122      3.940410 0.15 
1 1 1 -21 1  13 o 108.9737 1.789057  1663.187       54.46989 41.77838      -156.2 1694.137       67.48061 1605.311       92.27692 109.9111 2.197488 106.7434 3.097423 3.167686       3.797760 0.21 
1 1 1 -21 1  14 f 13.88624 2.677289  28.01208       10.01050 72.23603      8.7    20.05947       14.30190 35.65035       14.01639 12.00143 3.803071 15.61009 3.316248 -3.608663      5.045875 0.05 
1 1 1 -21 1  15 o 56.23353 1.327765  442.4957       20.86063 15.05894      169.8  454.3347       30.09370 431.5450       28.94272 56.89952 1.895671 55.45584 1.870697 1.443680       2.663283 0.04 
1 1 1 -21 1  16 o 58.05485 1.320264  471.7321       21.41460 21.32389      132.7  455.1562       30.12031 488.6752       30.45205 56.93634 1.896118 59.00491 1.849499 -2.068573      2.648757 0.07 
1 1 1 -21 1  17 o 41.12103 1.571232  237.3074       18.01836 22.28057      21.5   255.3296       31.95968 228.9098       21.81606 42.46899 2.707618 40.33651 1.941531 2.132484       3.331777 0.06 
1 1 1 -21 1  18 o 26.57972 1.639446  99.46573       12.11546 4.738347      -23.3  99.46111       17.12676 99.47035       17.14093 26.47291 2.339655 26.47382 2.341550 -0.9040833E-03 3.310112 0.01 
1 1 1 -21 1  19 o 34.27494 1.454291  165.0439       13.89474 37.14110      154.7  147.9407       19.43011 182.9443       19.87781 32.33272 2.163357 36.00423 1.983745 -3.671509      2.935193 0.09 
1 1 1 -21 1  20 o 59.79803 1.541523  502.5757       25.73270 30.53590      -28.8  500.2246       31.36960 507.4126       44.99327 59.56776 1.887275 59.71107 2.704023 -0.1433182     3.297506 0.15 
1 1 1 -21 1  21 o 28.57762 1.133944  114.6917       9.035774 12.95436      156.4  115.1221       12.88184 114.2749       12.67764 28.55293 1.621455 28.45110 1.601345 0.1018295      2.278908 0.04 
1 1 1 -21 1  22 o 34.87158 1.068236  170.7254       10.39530 23.95705      175.4  169.2935       14.78560 172.1251       14.61817 34.63372 1.531810 34.92969 1.501422 -0.2959633     2.144926 0.09 
1 1 1 -21 1  23 o 8.769063 2.172580  11.39023       5.295234 7.374620      -179.5 12.32617       7.218885 10.30008       7.790979 9.151728 2.663231 8.578787 2.814912 0.5729408      3.875117 0.01 
1 1 1 -21 1  24 o 28.05194 1.204279  110.9954       9.416470 5.561601      148.2  122.9137       13.57309 99.93623       13.07469 29.39813 1.659261 26.46288 1.778744 2.935255       2.432504 0.02 
1 1 1 -21 1  25 o 50.07580 1.241125  354.0122       17.36418 12.27840      -6.2   346.7098       24.36624 361.5474       24.75160 49.25845 1.773398 50.30878 1.763685 -1.050335      2.501105 0.09 
1 1 1 -21 1  26 o 28.04665 1.564554  112.5876       12.21118 14.28844      -114.3 110.8175       22.98042 113.2841       14.41463 26.90281 3.114866 27.99944 1.853078 -1.096630      3.624401 0.06 
1 1 1 -21 1  27 f 22.44788 1.443782  72.35731       9.006974 9.322722      -5.7   66.61555       12.69073 78.18502       12.78537 21.17443 2.176122 23.05507 2.004801 -1.880640      2.958840 0.04 
1 1 1 -21 1  28 o 10.99579 2.385706  18.86038       7.118057 17.27900      22.6   16.47600       9.525693 21.87516       10.71117 10.06477 3.090823 11.47611 3.213679 -1.411340      4.458803 0.04 
1 1 1 -21 1  29 o 4.663255 2.126431  -2.879736      6.129438 13.27303      168.7  1.474372       8.703385 -7.164404      8.633705 6.317709 2.720954 5.053041 2.378031 1.264668       3.613672 0.01 
1 1 1 -21 1  30 o 8.146387 2.702840  10.83677       7.176261 9.525662      -145.2 10.70726       10.38643 10.95507       9.926700 8.310550 3.189001 8.326537 3.135722 -0.1598740E-01 4.472414 0.02 
1 1 1 -21 1  31 o 12.72297 2.616613  27.39639       8.990478 6.945731      -136.3 38.56594       12.74896 16.34694       12.68023 14.52229 3.226029 9.324997 3.536781 5.197298       4.787075 0.02 
1 1 1 -21 1  32 o 6.980503 2.803517  7.164227       8.348425 1.802913      138.7  10.74585       11.74840 3.510923       11.86538 7.978089 3.280236 6.882493 3.063147 1.095596       4.488075 0.00 
1 1 1 -21 1  33 o 6.706383 2.777118  6.426950       8.501747 12.69158      26.6   -9.890987      11.79090 24.09786       12.26998 5.349123 2.586893 10.38831 3.534929 -5.039185      4.380381 0.02 
1 1 1 -21 1  34 o 15.48321 2.990495  46.57018       12.46809 5.011349      -135.9 91.64746       27.77617 35.19567       13.95275 15.79240 5.318931 12.07910 3.746216 3.713305       6.505779 0.02 
1 1 1 -21 2  1  o 77.85310 1.752146  847.9454       38.11158 110.2634      -54.0  812.6665       44.51847 944.7385       73.74026 76.16393 2.094076 81.97099 3.226135 -5.807068      3.846180 0.24 
1 1 1 -21 2  2  o 123.6154 1.707932  2137.637       58.98669 31.37291      -69.5  2111.250       82.91423 2164.678       83.93471 122.7639 2.417394 124.3077 2.416756 -1.543762      3.418260 0.12 
1 1 1 -21 2  3  o 23.36626 1.993150  76.96842       12.88778 84.44677      107.9  77.32668       18.62092 76.63902       17.85531 23.29949 2.924794 23.21133 2.810494 0.8816147E-01  4.056266 0.06 
1 1 1 -21 2  4  o 101.4896 1.549394  1440.555       43.93336 36.02036      -105.5 1425.059       62.28164 1455.901       61.98174 100.8816 2.209720 101.9712 2.175583 -1.089539      3.100971 0.12 
1 1 1 -21 2  5  o 64.56533 1.950521  583.9717       35.14493 112.3177      -77.4  0.000000       0.000000 583.9717       35.14493 ?        ?        64.56533 1.950521 ?              ?        0.24 
1 1 1 -21 2  6  o 48.62391 1.960184  331.4601       26.57458 83.94540      134.4  0.000000       0.000000 331.4601       26.57458 ?        ?        48.62391 1.960184 ?              ?        0.14 
1 1 1 -21 2  7  o 99.78546 1.516869  1392.657       42.28888 90.74825      81.1   1412.372       60.68466 1374.045       58.96350 100.4262 2.162824 99.05784 2.130510 1.368347       3.035931 0.31 
1 1 1 -21 2  8  o 95.33436 1.484999  1271.194       39.55364 75.86765      -88.8  1302.764       56.93198 1241.737       54.99298 96.45049 2.112716 94.16679 2.090252 2.283699       2.971990 0.26 
1 1 1 -21 2  9  o 146.9296 2.140985  3023.928       87.88885 59.47734      130.7  3011.331       107.1548 3049.823       153.6329 146.5256 2.617504 147.1046 3.741102 -0.5790100     4.565871 0.33 
1 1 1 -21 2  10 o 95.28900 1.705985  1270.759       45.41808 28.26931      -68.0  1280.639       55.74412 1251.249       78.33427 95.61526 2.086705 94.33216 2.975945 1.283096       3.634637 0.11 
1 1 1 -21 2  11 o 95.48970 2.084046  1277.541       55.59999 40.20993      -48.0  1277.541       55.59999 0.000000       0.000000 95.48970 2.084046 ?        ?        ?              ?        0.16 
1 1 1 -21 2  12 o 59.75662 1.535324  500.0284       25.61162 35.11272      128.2  520.4906       31.81388 462.3432       43.17442 60.93284 1.870980 57.31211 2.703931 3.620731       3.288132 0.09 
1 1 1 -21 2  13 o 115.7748 1.846836  1877.639       59.73834 19.31346      1.0    1907.606       74.07014 1821.873       101.0425 116.6119 2.273472 113.6893 3.184211 2.922623       3.912528 0.10 
1 1 1 -21 2  14 o 71.85752 1.354909  722.4879       27.20152 55.99308      -36.7  725.7105       38.77852 719.3663       38.16631 71.93177 1.931314 71.61973 1.909080 0.3120422      2.715614 0.19 
1 1 1 -21 2  15 o 35.22413 1.422151  173.9489       13.96700 23.03970      -173.2 160.4670       19.77929 187.3575       19.72546 33.75431 2.107870 36.50411 1.941059 -2.749802      2.865454 0.04 
1 1 1 -21 2  16 o 58.03284 1.508413  471.9881       24.43637 26.50618      62.9   487.7425       42.77055 464.3533       29.77446 58.80704 2.609683 57.51360 1.855373 1.293442       3.202008 0.09 
1 1 1 -21 2  17 o 51.18954 1.526204  367.4880       21.80315 9.270862      -139.1 356.1628       38.62363 372.7849       26.41426 50.16955 2.766217 51.51233 1.838287 -1.342781      3.321333 0.03 
1 1 1 -21 2  18 o 60.91302 1.320961  519.7204       22.48075 21.35007      58.0   514.3864       31.60160 525.1853       31.98708 60.48926 1.872161 61.12083 1.875377 -0.6315765     2.649910 0.08 
1 1 1 -21 2  19 o 68.13371 1.339407  650.6896       25.49679 15.17865      -108.4 667.2202       36.38134 634.7341       35.74295 68.85244 1.893045 67.15034 1.907091 1.702095       2.687120 0.07 
1 1 1 -21 2  20 o 39.63046 1.174158  220.3020       12.98635 42.17897      112.0  227.2541       22.34061 216.7541       15.95969 40.09715 2.000528 39.26630 1.457296 0.8308449      2.475040 0.14 
1 1 1 -21 2  21 o 11.24405 3.494362  18.30667       12.13282 25.67253      154.8  2.189220       14.94520 49.46175       20.77868 8.647711 3.638773 18.01491 4.205230 -9.367195      5.560992 0.03 
1 1 1 -21 2  22 o 20.98535 1.302056  62.13301       7.596475 17.21604      58.9   55.93386       10.24254 69.71153       11.32489 19.79866 1.873963 22.12729 1.848752 -2.328630      2.632417 0.04 
1 1 1 -21 2  23 o 10.81147 1.872755  17.03722       5.452054 4.712633      123.9  21.22568       7.621057 12.64649       7.802895 11.98263 2.360429 9.290887 2.785985 2.691740       3.651484 0.01 
1 1 1 -21 2  24 o 9.458326 2.188766  13.31984       5.669255 10.39277      45.8   12.10165       7.840480 14.65463       8.207157 9.090055 2.806390 9.892943 2.827819 -0.8028889     3.984016 0.01 
1 1 1 -21 2  25 o 12.02532 2.680077  21.96910       8.774183 14.95741      -19.3  106.1040       45.40661 18.70564       8.942734 23.64180 6.615382 11.05304 2.870596 12.58877       7.211352 0.03 
1 1 1 -21 2  26 o 11.60802 2.156502  20.16135       6.736495 6.876971      -127.7 23.18941       9.702044 17.34255       9.360804 12.21159 2.889105 10.55929 3.020595 1.652296       4.179823 0.01 
1 1 1 -21 2  27 o 30.82170 1.316368  135.6294       11.30950 5.420102      141.8  140.7539       16.36586 130.9455       15.64648 31.04526 1.895869 29.95184 1.879215 1.093426       2.669414 0.03 
1 1 1 -21 2  28 o 6.218451 2.406445  4.316916       5.950092 10.09060      99.1   -2.275134      7.970726 12.61380       8.942219 5.524340 2.480813 8.985235 3.017889 -3.460895      3.906673 0.01 
1 1 1 -21 2  29 o 27.70228 1.370203  111.0980       10.57210 15.34912      -63.9  115.8056       15.77135 107.2564       14.24700 27.69336 2.052968 26.77508 1.917193 0.9182835      2.808969 0.08 
1 1 1 -21 2  30 o 26.11666 1.516465  100.5499       11.01764 4.870366      102.6  115.3063       15.42142 85.16519       15.74626 27.42165 2.027225 23.04706 2.484621 4.374586       3.206709 0.03 
1 1 1 -21 2  31 o 7.013598 2.796240  6.719016       8.243084 9.757778      -151.1 4.995986       11.50823 8.534419       11.81269 7.223740 3.120102 7.832631 3.261057 -0.6088910     4.513262 0.01 
1 1 1 -21 2  32 o 8.338843 3.026650  12.81888       9.098791 9.466672      -48.6  11.45010       12.90557 14.17168       12.83003 8.149866 3.402047 8.603345 3.468404 -0.4534788     4.858369 0.02 
1 1 1 -21 2  33 o 10.21698 3.619728  24.03755       12.92841 7.089676      103.5  0.000000       0.000000 24.03755       12.92841 ?        ?        10.21698 3.619728 ?              ?        0.02 
1 1 1 -21 2  34 o 6.534512 2.761564  6.102338       8.668467 11.73485      170.2  9.809245       12.75914 2.924529       11.81353 7.457291 3.252538 6.478106 2.953266 0.9791846      4.393266 0.02 
1 1 1 -21 3  1  o 32.01778 1.857367  143.9261       16.54365 15.69898      27.4   164.1458       21.81700 116.5693       25.37700 34.15825 2.299463 28.63630 3.228030 5.521946       3.963295 0.01 
1 1 1 -21 3  2  o 87.50047 1.498925  1070.729       36.64384 11.36048      117.5  1084.564       52.53572 1057.621       51.13702 88.01405 2.136446 86.91671 2.105820 1.097336       2.999814 0.03 
1 1 1 -21 3  3  o 32.88413 1.652321  151.6442       15.13205 83.01572      163.6  162.1185       22.15312 142.4823       20.71873 33.93968 2.350759 31.80782 2.347960 2.131865       3.322497 0.09 
1 1 1 -21 3  4  o 55.58106 1.555929  432.4101       24.13793 49.20007      -98.8  418.4196       39.15884 440.9835       30.65426 54.57872 2.575267 56.09756 1.958858 -1.518837      3.235603 0.09 
1 1 1 -21 3  5  o 42.49574 1.457807  252.8413       17.28274 42.68275      111.4  277.1148       25.57597 232.4429       23.44571 44.44323 2.065404 40.69499 2.068898 3.748238       2.923394 0.06 
1 1 1 -21 3  6  o 65.85459 1.390694  606.4457       25.58754 58.18373      -26.2  607.2349       37.05023 605.7261       35.38001 65.83008 2.016825 65.75683 1.927860 0.7324982E-01  2.790023 0.13 
1 1 1 -21 3  7  f 23.49788 2.296865  78.08519       14.88675 53.63199      -108.8 37.44961       31.70290 89.57970       16.86130 16.79814 5.682459 25.16698 2.428112 -8.368837      6.179488 0.05 
1 1 1 -21 3  8  o 85.21993 1.682894  1016.165       40.06902 58.06048      133.8  1009.643       48.99372 1029.339       69.63129 84.91136 2.065208 85.58355 2.916341 -0.6721878     3.573531 0.19 
1 1 1 -21 3  9  o 25.95761 2.082250  94.97424       14.97453 64.56675      -75.2  93.54373       18.48956 97.70128       25.52854 25.69359 2.611941 26.10501 3.595589 -0.4114189     4.444153 0.07 
1 1 1 -21 3  10 o 8.813928 3.394465  7.173753       11.79766 10.81895      -55.8  2.050098       14.48244 17.28106       20.34087 8.637585 3.604638 12.32020 4.517087 -3.682611      5.779056 0.00 
1 1 1 -21 3  11 o 82.28838 1.627204  947.6683       37.41031 78.50124      80.4   967.0010       46.51832 912.2733       62.94316 83.08406 2.003990 80.54400 2.801342 2.540062       3.444342 0.27 
1 1 1 -21 3  12 f 133.0813 2.461343  2485.466       91.51663 24.22456      -169.3 2485.466       91.51663 0.000000       0.000000 133.0813 2.461343 ?        ?        ?              ?        0.14 
1 1 1 -21 3  13 o 29.93262 1.801572  125.9477       14.99659 18.98420      -113.1 123.1594       18.86188 130.7394       24.72592 29.53901 2.303689 30.34282 2.954012 -0.8038101     3.746088 0.03 
1 1 1 -21 3  14 o 7.558174 3.157263  1.513343       11.12675 8.633187      -120.1 9.818862       14.55754 -10.15589      17.25543 9.940799 3.785036 7.909711 3.591577 2.031088       5.217846 0.00 
1 1 1 -21 3  15 o 11.05536 3.575814  16.79135       12.59549 39.25024      -0.2   26.75518       17.98100 7.192006       17.64906 13.72950 4.251865 10.17319 4.079530 3.556312       5.892447 0.02 
1 1 1 -21 3  16 o 34.75193 1.490904  169.4520       14.44202 8.389821      -166.2 163.2280       20.45914 175.6336       20.38925 34.02306 2.163509 35.30987 2.075939 -1.286808      2.998382 0.02 
1 1 1 -21 3  17 o 75.28748 1.357776  793.7712       28.56023 42.14484      49.3   804.6608       40.77884 783.2870       40.01259 75.68304 1.930101 74.67276 1.919481 1.010277       2.722076 0.20 
1 1 1 -21 3  18 o 34.58677 1.673340  168.2408       16.12184 30.44794      -97.5  158.3731       28.79697 172.7455       19.45678 33.27119 3.134851 34.99828 1.998121 -1.727093      3.717496 0.07 
1 1 1 -21 3  19 o 20.66842 1.920315  60.61036       10.96212 24.04431      81.6   51.85924       15.82816 68.67715       15.19668 18.85545 3.113120 21.89623 2.530614 -3.040785      4.011922 0.04 
1 1 1 -21 3  20 o 34.82854 1.359520  170.4713       13.20373 17.58238      -11.4  168.5644       20.85305 171.7473       17.05898 34.47271 2.176233 34.88969 1.755671 -0.4169807     2.796135 0.05 
1 1 1 -21 3  21 f 39.82977 1.200215  222.7871       13.34080 27.33613      -152.6 195.8912       22.31488 237.7470       16.64244 37.12324 2.160824 41.09698 1.451707 -3.973740      2.603193 0.11 
1 1 1 -21 3  22 o 28.54060 1.457039  114.9862       11.57992 24.05332      22.6   108.5686       12.72314 145.9599       27.95143 27.68909 1.652169 31.57584 3.213097 -3.886755      3.612984 0.07 
1 1 1 -21 3  23 f 27.51353 1.183004  106.6165       9.072512 13.03650      -53.2  106.8332       13.00689 106.4111       12.66104 27.42175 1.706178 27.37874 1.663022 0.4301453E-01  2.382580 0.04 
1 1 1 -21 3  24 o 32.03681 1.570556  145.7159       14.01483 19.76173      -98.0  95.92523       44.18915 151.2843       14.77775 23.05942 6.551939 32.62581 1.626326 -9.566395      6.750766 0.08 
1 1 1 -21 3  25 o 30.71778 1.208239  133.4006       10.34917 19.28523      124.7  136.8882       14.76342 130.0309       14.51171 30.93251 1.715000 30.13901 1.730648 0.7935066      2.436466 0.09 
1 1 1 -21 3  26 o 31.13038 1.226187  137.4604       10.64392 6.045529      -160.9 136.6193       15.04049 138.3042       15.06509 30.79197 1.755565 30.98626 1.747249 -0.1942921     2.476871 0.03 
1 1 1 -21 3  27 o 12.13130 2.101969  22.16588       6.866341 2.536553      178.4  26.26056       9.490575 17.66844       9.946399 12.95372 2.709561 10.50083 3.144684 2.452892       4.150995 0.01 
1 1 1 -21 3  28 o 28.09593 1.318684  113.3533       10.32242 10.27476      -91.4  112.2501       14.49707 114.4878       14.70129 27.56598 1.893838 27.83405 1.901891 -0.2680740     2.683992 0.05 
1 1 1 -21 3  29 o 17.69548 1.710471  46.47662       8.351171 10.96779      47.0   47.42735       11.25219 45.31069       12.46075 17.42640 2.372664 16.72919 2.762312 0.6972122      3.641415 0.04 
1 1 1 -21 3  30 o 9.422845 2.691873  14.99627       7.439134 9.596497      166.6  19.21369       10.72797 11.08999       10.32467 10.29505 3.297350 8.356053 3.186167 1.938998       4.585213 0.02 
1 1 1 -21 3  31 o 8.584094 3.001520  13.00582       8.868317 5.202837      163.8  1.950895       12.51168 24.16745       12.57192 6.960676 3.118364 10.99776 3.573668 -4.037080      4.742920 0.01 
1 1 1 -21 3  32 o 8.331049 3.410503  12.72639       12.62990 6.559438      15.8   0.000000       0.000000 12.72639       12.62990 ?        ?        8.331049 3.410503 ?              ?        0.01 
1 1 1 -21 3  33 o 4.254114 2.082165  -11.45657      8.292303 9.510796      -107.7 0.8299502      11.80146 -23.43819      11.65411 6.352190 2.916803 4.444376 2.224612 1.907815       3.668329 0.01 
1 1 1 -21 3  34 f 11.32323 3.022277  25.89443       9.739478 6.086065      100.4  44.27251       14.03425 8.820457       13.52715 14.13109 3.557602 7.356029 3.272459 6.775065       4.833789 0.02 
1 1 1 -21 4  1  o 23.07044 2.094172  75.12267       13.35139 37.68562      -179.9 78.78168       18.55760 71.19639       19.22342 23.52576 2.883595 22.30004 3.175006 1.225721       4.289031 0.03 
1 1 1 -21 4  2  o 115.4479 1.659531  1864.457       53.52812 30.84655      -40.9  1909.329       77.43591 1823.394       74.07619 116.7446 2.374078 114.0938 2.323837 2.650726       3.322118 0.11 
1 1 1 -21 4  3  o 37.65350 1.880497  198.9057       19.72024 43.92988      27.9   214.2706       28.10336 184.0015       27.67873 39.01249 2.593080 36.11834 2.763881 2.894154       3.789869 0.05 
1 1 1 -21 4  4  o 70.36968 1.423112  692.4731       27.97921 15.18165      171.6  685.2130       40.10563 699.3569       39.05254 69.93048 2.054941 70.65670 1.980220 -0.7262192     2.853779 0.04 
1 1 1 -21 4  5  o 62.84800 1.397300  552.3420       24.53533 59.45159      -154.8 587.1669       36.40937 523.3726       33.20763 64.73206 2.015638 61.11742 1.947227 3.614639       2.802586 0.13 
1 1 1 -21 4  6  o 83.91504 1.438969  984.7934       33.73664 18.34902      -68.3  981.5490       48.51209 987.8319       46.94799 83.72641 2.073847 84.00071 2.000429 -0.2742996     2.881416 0.06 
1 1 1 -21 4  7  o 30.94701 1.629496  134.3571       14.03944 25.80176      33.0   141.2752       21.10754 128.8680       18.80147 31.65960 2.404255 30.24789 2.240685 1.411707       3.286505 0.03 
1 1 1 -21 4  8  o 26.10297 2.783612  96.68649       19.98776 38.77068      116.8  128.4478       32.94400 78.18394       25.14450 29.91647 4.044981 23.22419 4.020712 6.692282       5.703332 0.04 
1 1 1 -21 4  9  o 104.7158 2.227752  1536.550       65.17632 72.26900      -8.4   1505.814       93.35375 1565.779       91.03640 103.4371 3.234286 105.5122 3.091507 -2.075020      4.474151 0.29 
1 1 1 -21 4  10 o 29.35967 1.642246  121.0070       13.41733 30.86222      175.5  127.6554       20.25241 115.8062       17.91228 30.07335 2.431078 28.65605 2.255466 1.417299       3.316213 0.04 
1 1 1 -21 4  11 o 71.63535 1.365761  717.8241       27.33462 22.70343      -178.2 751.1620       40.19799 689.1496       37.28063 73.20105 1.967298 70.11994 1.904730 3.081108       2.738294 0.07 
1 1 1 -21 4  12 o 82.47594 1.402845  951.7094       32.32568 23.46889      -43.8  939.5295       46.07537 963.5159       45.36375 81.87964 2.014105 82.92547 1.957989 -1.045830      2.808975 0.09 
1 1 1 -21 4  13 o 30.52410 1.864371  131.0217       15.82375 46.25014      44.9   141.8603       20.11781 113.4374       25.62465 31.71570 2.285696 28.17632 3.318668 3.539377       4.029636 0.07 
1 1 1 -21 4  14 f 36.26893 1.641284  184.5903       16.58833 96.86688      -129.6 167.5397       28.45469 193.3683       20.41662 34.36271 2.993701 37.08614 1.977582 -2.723431      3.587907 0.18 
1 1 1 -21 4  15 o 45.76762 1.364673  293.4429       17.43061 21.65567      123.6  292.4380       24.95465 294.4003       24.35740 45.62052 1.962445 45.78080 1.908492 -0.1602783     2.737431 0.05 
1 1 1 -21 4  16 o 78.83234 1.589161  870.7802       35.00122 29.76769      -33.7  863.3337       42.93328 885.5372       60.43929 78.43274 1.959232 79.21639 2.734924 -0.7836533     3.364283 0.14 
1 1 1 -21 4  17 o 14.26662 3.013764  29.85225       11.63566 17.05428      76.2   28.63250       14.32562 32.21698       19.94660 13.93413 3.640391 14.88196 4.452461 -0.9478283     5.751248 0.01 
1 1 1 -21 4  18 o 54.34958 1.315690  413.8301       19.97839 29.01619      -81.5  439.1961       29.04422 391.0494       27.52442 55.87947 1.862963 52.72248 1.871548 3.156998       2.640705 0.11 
1 1 1 -21 4  19 o 20.22791 1.745588  57.93366       9.768723 6.971009      -18.2  49.72911       21.77691 60.00053       10.93014 18.17186 4.347642 20.55904 1.925279 -2.387180      4.754860 0.01 
1 1 1 -21 4  20 o 59.95318 1.160267  503.8465       19.43483 21.56137      67.0   480.3133       31.62992 518.1202       24.63349 58.32442 1.943766 60.73759 1.451635 -2.413170      2.425999 0.11 
1 1 1 -21 4  21 o 72.72611 1.195981  742.2156       24.30107 12.65989      -110.4 740.5595       39.98537 743.1856       30.60091 72.33453 1.980402 72.67708 1.507045 -0.3425446     2.488609 0.09 
1 1 1 -21 4  22 o 52.00614 1.043296  379.4208       15.15909 16.80272      18.2   372.9993       21.72243 385.5168       21.16483 51.42318 1.513601 52.30035 1.449835 -0.8771706     2.095951 0.10 
1 1 1 -21 4  23 o 15.94692 4.188778  39.83382       18.89997 5.199375      139.3  80.22734       36.27972 24.78817       22.14183 21.86444 5.831849 13.23092 4.731833 8.633519       7.510040 0.01 
1 1 1 -21 4  24 o 33.44695 1.173709  157.7314       10.95101 6.617318      117.5  170.8037       15.97194 146.1342       15.04382 34.65154 1.654554 32.03428 1.686807 2.617260       2.362809 0.03 
1 1 1 -21 4  25 o 15.87820 1.598375  36.23648       6.994344 13.70701      -21.2  39.36680       9.713203 32.86529       10.07998 16.36956 2.177784 14.80823 2.526996 1.561333       3.335934 0.03 
1 1 1 -21 4  26 o 14.48656 1.758170  30.58216       6.970524 10.46277      -126.4 34.60664       9.682343 26.25214       10.04317 15.18985 2.357889 12.99617 2.845043 2.193676       3.695120 0.02 
1 1 1 -21 4  27 o 4.841338 2.122547  -0.7558454     5.495697 3.602438      146.0  0.4383431      7.240147 -2.379270      8.441643 5.773239 2.484031 5.715117 2.560812 0.5812120E-01  3.567656 0.00 
1 1 1 -21 4  28 o 19.39045 1.660813  55.08389       8.910887 8.249569      -21.9  63.40490       12.43008 46.28635       12.78104 20.46237 2.209219 17.08202 2.773044 3.380354       3.545479 0.03 
1 1 1 -21 4  29 o 26.53124 1.411773  102.3625       10.42718 10.25773      -145.0 118.0908       15.92401 90.55659       13.79632 27.90120 2.057233 24.43497 2.039462 3.466225       2.896828 0.05 
1 1 1 -21 4  30 o 15.82323 1.952853  38.57093       8.450281 4.171634      117.8  36.01748       12.28651 40.86297       11.64063 14.26266 3.165929 15.60744 2.771023 -1.344780      4.207335 0.01 
1 1 1 -21 4  31 o 5.483258 2.626333  -9.678465      11.48634 3.575237      115.8  0.000000       0.000000 -9.678465      11.48634 ?        ?        5.483258 2.626333 ?              ?        0.00 
1 1 1 -21 4  32 o 9.079691 3.014223  15.73209       8.924677 5.690468      -141.8 5.264444       12.76139 25.75268       12.48591 7.199224 3.191938 10.98159 3.560892 -3.782366      4.782094 0.01 
1 1 1 -21 4  33 o 11.28745 2.953954  24.75256       9.421914 6.678043      49.1   30.47194       13.66553 19.57036       13.00797 11.35895 3.728103 9.221721 3.560942 2.137227       5.155488 0.02 
1 1 1 -21 5  1  f 47.55439 1.540372  316.6252       20.43872 68.22141      -65.9  336.5380       29.69637 298.7027       28.17317 48.97492 2.175726 46.13254 2.192107 2.842384       3.088546 0.10 
1 1 1 -21 5  2  o 34.57672 1.753884  167.7057       16.88786 13.74066      -95.6  171.1300       26.57179 165.3853       21.87392 34.82486 2.753383 34.28498 2.296806 0.5398788      3.585587 0.01 
1 1 1 -21 5  3  o 72.80574 1.437459  741.2821       29.23963 59.81738      39.5   729.6848       41.90954 752.2813       40.81437 72.16131 2.080901 73.28008 1.995357 -1.118767      2.882985 0.14 
1 1 1 -21 5  4  o 138.5762 2.081603  2688.849       80.59303 11.95485      97.2   2662.357       99.14629 2740.448       138.3701 137.8072 2.575098 139.5464 3.551942 -1.739227      4.387189 0.06 
1 1 1 -21 5  5  o 110.7662 1.601669  1716.340       49.56678 28.37931      -83.6  1765.794       72.38739 1672.683       68.01297 112.2661 2.307827 109.2769 2.227678 2.989197       3.207587 0.11 
1 1 1 -21 5  6  o 123.2576 1.677640  2125.661       57.77277 61.81459      13.1   2142.760       83.07889 2109.649       80.39333 123.6495 2.404848 122.7001 2.345115 0.9493332      3.358997 0.27 
1 1 1 -21 5  7  o 53.81318 1.386342  405.2589       20.82610 53.74383      133.7  443.8174       31.12256 373.9928       28.02542 56.26601 1.982886 51.64829 1.945640 4.617722       2.778013 0.11 
1 1 1 -21 5  8  o 66.96522 1.616247  627.4429       30.23903 19.95591      -18.6  630.3317       37.64282 622.1868       50.77454 67.05988 2.011406 66.52937 2.737477 0.5305099      3.396989 0.05 
1 1 1 -21 5  9  o 55.96511 1.602044  438.6240       25.02393 49.24031      -144.2 522.8813       51.98732 413.2149       28.54884 60.91917 3.064287 54.29222 1.884948 6.626953       3.597622 0.11 
1 1 1 -21 5  10 o 23.28531 2.245931  76.70731       14.43023 55.06316      134.5  66.70652       33.41478 79.00000       15.99901 21.23874 5.565213 23.60455 2.462133 -2.365807      6.085532 0.05 
1 1 1 -21 5  11 o 59.42215 1.347102  493.9343       22.36452 68.07591      -27.6  508.6239       33.18136 481.7056       30.27456 60.22013 1.974829 58.61757 1.850904 1.602554       2.706620 0.18 
1 1 1 -21 5  12 o 27.64547 1.833391  107.5210       14.08086 26.18620      -11.2  113.5329       25.28518 104.8185       16.95281 28.20322 3.269399 27.24549 2.247041 0.9577293      3.967135 0.03 
1 1 1 -21 5  13 o 6.812722 2.929280  -0.8066760     10.05517 11.02988      -138.5 -8.042503      15.76133 4.159543       13.05755 7.697201 3.469793 8.574670 3.483717 -0.8774686     4.916884 0.00 
1 1 1 -21 5  14 o 51.64768 1.343736  373.5322       19.37343 37.69279      130.5  385.6912       28.45332 363.0232       26.45232 52.41364 1.946403 50.85850 1.864770 1.555141       2.695525 0.10 
1 1 1 -21 5  15 o 75.50965 1.587156  798.7068       33.48366 38.53310      -99.7  810.4508       41.52393 776.8741       56.61658 75.98319 1.957636 74.21973 2.734997 1.763458       3.363413 0.16 
1 1 1 -21 5  16 o 21.09386 1.950497  62.98018       11.36494 35.81076      51.1   54.19852       16.44235 71.01378       15.72645 19.33675 3.151944 22.31039 2.569868 -2.973640      4.066813 0.05 
1 1 1 -21 5  17 o 46.09436 1.370214  297.8889       17.62645 39.47371      -137.4 299.2198       24.93585 296.5596       24.91928 46.11366 1.939791 45.90656 1.947321 0.2070961      2.748608 0.11 
1 1 1 -21 5  18 o 66.65081 1.538697  623.1675       28.65296 11.35750      34.0   631.4404       35.33817 607.2910       48.95489 66.99476 1.889846 65.46618 2.682186 1.528580       3.281104 0.05 
1 1 1 -21 5  19 o 30.18747 1.273730  127.9734       10.71860 21.36656      -10.0  122.1493       18.89191 130.7383       13.01643 29.31027 2.326049 30.47677 1.533593 -1.166502      2.786111 0.05 
1 1 1 -21 5  20 o 54.62294 1.262014  418.6076       19.25972 23.79234      -145.1 404.8606       39.72998 422.8305       22.02006 53.25439 2.678854 54.84394 1.438315 -1.589550      3.040560 0.12 
1 1 1 -21 5  21 o 30.30920 1.305218  129.2923       11.02679 19.76971      82.7   144.1693       20.96073 123.5997       12.96595 31.74330 2.380780 29.58276 1.574425 2.160545       2.854282 0.06 
1 1 1 -21 5  22 o 51.80787 1.352081  377.9793       19.55411 14.30777      -54.8  355.5899       50.50961 381.9265       21.20784 48.98065 3.718745 52.04330 1.459991 -3.062656      3.995076 0.08 
1 1 1 -21 5  23 o 7.942156 2.165968  9.309795       4.937862 13.65319      128.3  9.325885       6.775750 9.291572       7.210933 8.120780 2.622351 8.173497 2.709278 -0.5271721E-01 3.770532 0.01 
1 1 1 -21 5  24 o 15.89941 2.027388  36.73971       8.801350 9.056925      143.3  34.05347       9.236200 63.26902       29.02575 15.23445 2.236530 19.34467 5.241306 -4.110225      5.698540 0.02 
1 1 1 -21 5  25 o 29.60123 1.220015  124.0479       10.06825 7.340405      -156.7 134.0751       14.34685 114.3175       14.13287 30.59542 1.684881 28.19306 1.803688 2.402367       2.468220 0.03 
1 1 1 -21 5  26 o 21.75353 1.393894  67.66321       8.427121 10.72299      170.7  72.42947       11.69416 62.51415       12.15468 22.29723 1.895125 20.58534 2.144784 1.711887       2.862097 0.04 
1 1 1 -21 5  27 o 23.30497 1.460175  78.25591       9.459678 9.350402      21.0   80.73916       12.73240 75.19632       14.13295 23.38886 1.966656 22.35348 2.295543 1.035378       3.022789 0.04 
1 1 1 -21 5  28 o 19.22947 1.566121  53.98340       8.341228 4.808881      -160.5 60.76980       11.67257 46.90148       11.92401 20.06787 2.113573 17.32948 2.537998 2.738394       3.302821 0.02 
1 1 1 -21 5  29 o 17.00014 1.790799  43.33137       8.378080 5.515192      -25.9  51.16721       12.45274 36.85135       11.32428 17.88952 2.564735 14.95336 2.813808 2.936158       3.807280 0.02 
1 1 1 -21 5  30 o 9.034876 3.281003  14.36693       10.69423 10.93294      47.8   0.000000       0.000000 14.36693       10.69423 ?        ?        9.034876 3.281003 ?              ?        0.02 
1 1 1 -21 5  31 o 8.829092 2.992598  14.13223       8.792961 4.094788      52.3   12.93382       12.28588 15.39070       12.58995 8.551230 3.412269 9.016486 3.497393 -0.4652557     4.886240 0.01 
1 1 1 -21 5  32 o 5.413197 2.489061  -2.007278      8.634863 5.184792      -91.3  8.744816       12.73424 -11.15895      11.74834 7.649124 3.292791 5.303839 2.569121 2.345284       4.176465 0.01 
1 1 1 -21 5  33 o 7.707004 3.185512  11.14435       11.15746 1.441940      -113.0 15.96349       13.37762 0.1307394      20.22361 8.511608 3.500021 7.233612 3.470043 1.277997       4.928625 0.00 
1 1 1 -21 6  1  o 60.16616 1.788666  507.0161       30.03377 21.91060      40.4   506.8397       61.11570 507.0723       34.48510 59.90575 3.669118 60.14435 2.055249 -0.2385979     4.205529 0.04 
1 1 1 -21 6  2  o 82.99611 1.489457  963.4154       34.53794 25.79308      145.0  934.7884       49.19847 991.2321       48.49714 81.67204 2.157983 84.13977 2.063023 -2.467735      2.985457 0.07 
1 1 1 -21 6  3  o 75.78901 1.458455  803.3354       30.88233 84.67725      -82.7  816.7350       44.91339 791.3191       42.53224 76.34145 2.107757 75.15228 2.027506 1.189171       2.924623 0.20 
1 1 1 -21 6  4  o 71.98138 1.431292  724.6327       28.78454 22.41184      62.2   737.6799       42.23402 713.3150       39.33534 72.55018 2.085759 71.35304 1.975048 1.197136       2.872491 0.05 
1 1 1 -21 6  5  o 45.97003 1.645131  296.0455       21.09527 41.97777      103.2  285.9474       27.13394 311.4753       33.54073 45.13158 2.158150 47.06208 2.560528 -1.930492      3.348718 0.07 
1 1 1 -21 6  6  o 66.59135 1.652543  620.4683       30.74549 15.30913      -11.6  641.1802       38.46096 583.8014       51.17371 67.63477 2.037675 64.42893 2.849910 3.205841       3.503442 0.04 
1 1 1 -21 6  7  f 28.02197 2.083996  110.5890       16.19892 22.14924      -73.0  96.95036       20.18782 135.2464       27.14420 26.13246 2.809075 30.85659 3.194767 -4.724131      4.254108 0.02 
1 1 1 -21 6  8  o 49.21784 1.670512  339.3955       22.93787 27.83544      -148.2 336.4084       28.67367 344.7045       38.22662 48.95851 2.101147 49.47454 2.776639 -0.5160370     3.482032 0.05 
1 1 1 -21 6  9  o 45.99078 1.406617  296.1524       18.05288 53.60303      70.2   295.4566       27.42464 296.6845       23.98162 45.86719 2.146020 45.99187 1.870223 -0.1246758     2.846601 0.10 
1 1 1 -21 6  10 o 27.06771 1.708187  102.9724       12.85219 38.87850      -59.6  145.7270       21.14596 77.92681       16.18456 32.14620 2.371124 23.43248 2.511258 8.713720       3.453788 0.05 
1 1 1 -21 6  11 o 80.17531 1.931327  900.5808       43.26206 26.00742      -148.1 0.000000       0.000000 900.5808       43.26206 ?        ?        80.17531 1.931327 ?              ?        0.09 
1 1 1 -21 6  12 o 18.35738 2.270358  47.98989       11.39644 5.206572      -179.7 47.28422       18.27611 48.43885       14.57778 17.96482 3.762028 18.32948 2.946463 -0.3646679     4.778545 0.00 
1 1 1 -21 6  13 o 23.64663 1.859128  78.83770       12.18386 42.16619      -112.0 98.19859       18.96319 65.22665       15.89991 26.30410 2.614933 21.36699 2.725373 4.937111       3.776974 0.05 
1 1 1 -21 6  14 o 68.09225 1.351304  648.9178       25.70760 57.28651      117.7  663.3986       37.41639 635.9696       35.38100 68.75094 1.949895 67.32420 1.882846 1.426743       2.710572 0.20 
1 1 1 -21 6  15 o 53.31978 1.351075  398.2543       20.11076 15.58049      -17.2  420.3310       29.74423 379.6634       27.29515 54.69793 1.949468 51.99131 1.882180 2.706612       2.709802 0.05 
1 1 1 -21 6  16 o 43.00954 1.605273  259.6572       19.25580 30.68666      157.7  254.6625       23.81885 269.0796       32.71479 42.53515 2.009982 43.59575 2.699133 -1.060604      3.365315 0.08 
1 1 1 -21 6  17 o 59.54115 1.540574  497.4172       25.60624 53.99983      -75.0  491.8103       31.48664 508.3675       44.00250 59.13524 1.908263 59.94299 2.633842 -0.8077507     3.252474 0.21 
1 1 1 -21 6  18 o 56.37357 1.335818  445.4562       21.03941 26.37437      -169.9 440.3166       29.91256 450.4884       29.59836 55.91494 1.917600 56.56776 1.875377 -0.6528168     2.682206 0.11 
1 1 1 -21 6  19 o 42.23451 1.302442  250.4034       15.35032 12.34846      63.4   240.9525       23.49397 257.4433       20.27686 41.28141 2.043351 42.75161 1.701004 -1.470192      2.658702 0.04 
1 1 1 -21 6  20 f 32.33988 1.414146  147.2277       12.74654 9.916727      -26.0  118.8016       20.20764 166.0117       16.42673 28.78846 2.538359 34.28369 1.720454 -5.495232      3.066469 0.03 
1 1 1 -21 6  21 o 20.97829 1.666195  62.45922       9.685609 21.39935      96.5   117.1422       35.35486 58.02221       10.07089 27.57090 4.761846 20.18666 1.804649 7.384232       5.092340 0.05 
1 1 1 -21 6  22 o 31.14419 1.370252  136.8487       11.89390 23.60643      -48.0  138.8557       26.11077 136.3233       13.36052 30.77318 3.078212 31.04271 1.545327 -0.2695313     3.444332 0.09 
1 1 1 -21 6  23 o 16.61168 1.476267  39.28571       6.780269 12.51988      -166.5 45.98730       9.637357 32.71765       9.540868 17.86295 1.963382 14.91877 2.368012 2.944179       3.076093 0.03 
1 1 1 -21 6  24 o 10.81234 2.052098  17.29280       5.972405 4.175564      105.0  22.41276       8.052134 11.03144       8.904564 12.23398 2.441364 8.864667 3.011453 3.369315       3.876740 0.01 
1 1 1 -21 6  25 o 7.844492 2.525680  8.932707       6.288419 2.678887      -149.8 6.410017       6.804246 23.70388       16.46476 7.152864 2.614145 12.24617 4.094800 -5.093309      4.858101 0.00 
1 1 1 -21 6  26 o 14.79477 1.738200  31.95378       7.047971 5.882965      -176.7 30.70626       9.165983 33.75827       11.02388 14.23778 2.388753 14.75724 2.775585 -0.5194645     3.661968 0.02 
1 1 1 -21 6  27 o 8.828950 2.453272  12.16488       6.268148 12.99310      -6.0   21.98878       8.316318 -0.7564134     9.537665 11.82445 2.589224 6.300317 2.777966 5.524133       3.797523 0.02 
1 1 1 -21 6  28 o 5.353888 2.274110  1.043069       5.928440 15.34992      -175.7 0.4896858      7.798732 1.800628       9.124713 5.891871 2.556601 6.521523 2.797042 -0.6296525     3.789413 0.01 
1 1 1 -21 6  29 o 9.299618 3.202193  14.71079       10.07574 4.538217      -36.5  0.000000       0.000000 14.71079       10.07574 ?        ?        9.299618 3.202193 ?              ?        0.01 
1 1 1 -21 6  30 o 4.583090 2.159611  -5.713275      7.161138 3.777763      125.7  -1.464178      10.32667 -9.649487      9.939196 6.118313 2.778270 5.101296 2.443297 1.017017       3.699796 0.00 
1 1 1 -21 6  31 o 11.00080 2.928341  22.09425       9.158800 4.988928      47.1   34.97499       13.17022 10.03139       12.74523 13.26694 3.502305 8.029197 3.368272 5.237741       4.859156 0.01 
1 1 1 -21 6  32 o 11.94431 2.949486  26.81110       9.783423 5.369429      -173.9 13.46754       13.78440 40.35577       13.88788 8.374848 3.507389 13.91605 3.558455 -5.541205      4.996437 0.02 
1 1 1 -21 6  33 o 6.480900 2.918960  3.308942       11.12656 7.292466      4.6    -2.838855      13.02195 19.93748       21.41624 6.116055 2.891115 8.741965 3.981855 -2.625911      4.920743 0.01 
1 1 1 -21 7  1  o 122.1278 1.716604  2087.187       58.57273 71.58595      177.3  2130.603       84.88132 2047.720       80.92867 123.2784 2.464417 120.8685 2.396506 2.409927       3.437527 0.28 
1 1 1 -21 7  2  o 19.87962 3.251574  56.96035       17.43602 18.69376      -22.0  39.58850       43.57696 60.27164       19.02535 18.21844 6.622053 20.42618 3.456954 -2.207735      7.470081 0.01 
1 1 1 -21 7  3  o 59.61865 1.440645  497.1190       23.99662 44.52348      -27.0  508.3699       35.28656 487.4393       32.73013 60.21299 2.100749 58.97036 1.989415 1.242634       2.893254 0.09 
1 1 1 -21 7  4  o 49.66045 1.440419  345.2151       19.96417 48.71416      142.3  346.7040       29.65556 343.9809       26.99834 49.70641 2.140434 49.52894 1.954885 0.1774673      2.898799 0.08 
1 1 1 -21 7  5  o 95.39412 1.780404  1273.649       47.45163 48.64349      179.9  1288.630       58.88379 1245.901       80.13896 95.90582 2.197556 94.12768 3.051334 1.778145       3.760305 0.16 
1 1 1 -21 7  6  o 25.36302 1.928127  90.58752       13.56067 18.41483      126.4  83.89217       20.78908 95.54623       17.89093 24.23269 3.144690 25.98435 2.495020 -1.751667      4.014249 0.02 
1 1 1 -21 7  7  o 70.78783 1.667696  701.2632       32.98271 17.97765      -24.6  708.8218       40.95231 687.3082       55.64440 71.10463 2.063618 69.90117 2.855231 1.203461       3.522906 0.05 
1 1 1 -21 7  8  o 52.63967 1.404349  387.8797       20.63530 51.87769      87.3   413.2292       31.18424 368.1333       27.52295 54.27117 2.060367 51.23428 1.926183 3.036892       2.820513 0.11 
1 1 1 -21 7  9  o 75.26746 1.394898  792.5039       29.33328 20.14487      116.4  803.1422       43.42064 783.5728       39.78450 75.68155 2.055406 74.77288 1.905957 0.9086685      2.803099 0.06 
1 1 1 -21 7  10 o 133.8670 1.991522  2510.953       74.48512 36.94798      -67.2  2476.907       127.8364 2528.452       91.64959 132.5117 3.455894 134.2305 2.443817 -1.718750      4.232664 0.21 
1 1 1 -21 7  11 o 44.43793 1.420114  276.5924       17.60880 23.51517      -150.1 300.6602       27.73128 260.3321       22.79372 46.25613 2.151699 43.06462 1.899123 3.191502       2.869926 0.05 
1 1 1 -21 7  12 o 79.27175 1.631319  879.9063       36.13002 7.757103      -119.8 897.1865       68.63032 873.2810       42.49541 79.74773 3.086082 78.93622 1.926881 0.8115082      3.638237 0.03 
1 1 1 -21 7  13 o 28.80168 1.948015  116.8381       15.58326 60.62410      156.7  86.93046       33.72747 124.9556       17.57123 24.19876 5.147047 29.76725 2.126785 -5.568495      5.569139 0.09 
1 1 1 -21 7  14 o 13.73512 2.848417  27.55881       10.57175 20.52810      13.9   42.17255       16.85877 18.08823       13.57168 16.93230 3.669805 11.46148 3.712173 5.470825       5.219933 0.02 
1 1 1 -21 7  15 o 23.69468 1.837252  79.22678       12.06774 20.18809      -127.6 76.39886       18.04500 81.51485       16.23143 23.09843 2.857014 23.94264 2.461489 -0.8442039     3.771135 0.03 
1 1 1 -21 7  16 o 73.08291 1.370358  748.1526       27.98084 19.30914      -140.3 769.4734       40.28624 728.2816       38.89233 73.98898 1.950553 71.98335 1.935599 2.005630       2.747945 0.09 
1 1 1 -21 7  17 o 10.43933 3.432694  14.92611       11.58351 35.89149      -52.9  14.46561       14.81608 15.65016       18.57809 10.81871 3.870520 11.64515 4.308706 -0.8264408     5.791880 0.02 
1 1 1 -21 7  18 f 30.74677 1.283984  132.7423       11.00558 31.45087      34.7   121.1277       19.67486 138.0315       13.27708 29.16965 2.436412 31.32241 1.521731 -2.152767      2.872589 0.07 
1 1 1 -21 7  19 o 21.86008 1.482638  67.43419       9.001607 17.93066      -89.4  69.43951       17.43195 66.70503       10.51152 21.87597 2.925382 21.69827 1.748722 0.1776943      3.408209 0.03 
1 1 1 -21 7  20 o 7.219272 2.541162  6.572895       6.363611 31.88827      131.0  -4.861099      15.93635 8.741922       6.941005 7.990546 3.553504 8.010496 2.658182 -0.1995039E-01 4.437716 0.02 
1 1 1 -21 7  21 o 36.06046 1.401374  183.2734       14.09187 19.80367      -26.3  191.7042       23.55101 178.5715       17.58778 36.60657 2.314564 35.49823 1.779016 1.108337       2.919264 0.08 
1 1 1 -21 7  22 o 23.45613 1.456140  77.89079       9.495620 18.87897      167.0  100.3006       19.99563 71.36546       10.78989 26.20982 2.772598 22.38396 1.738950 3.825863       3.272804 0.05 
1 1 1 -21 7  23 o 7.965198 2.232215  9.373569       5.165688 10.59956      -148.3 14.79006       6.960582 2.732955       7.707094 9.927213 2.508890 6.551800 2.670997 3.375412       3.664526 0.01 
1 1 1 -21 7  24 o 19.42509 1.412124  53.72187       7.611509 26.50401      20.9   53.79052       10.75995 53.65312       10.76865 19.24744 2.031517 19.22093 2.036216 0.2650452E-01  2.876324 0.07 
1 1 1 -21 7  25 o 29.74033 1.274096  125.5719       10.56213 8.857407      47.3   130.7630       14.36652 119.4657       15.58156 30.15734 1.712124 28.69724 1.955065 1.460106       2.598779 0.04 
1 1 1 -21 7  26 o 35.83911 1.238738  182.8073       12.38495 9.165483      110.3  202.0593       18.09453 165.8384       16.98774 37.35078 1.738722 33.78293 1.806381 3.567852       2.507223 0.06 
1 1 1 -21 7  27 o 8.383330 2.528667  10.93302       6.414240 9.294040      -75.4  13.92017       8.062141 5.781241       10.58766 9.349364 2.838120 7.673890 3.129790 1.675475       4.224987 0.01 
1 1 1 -21 7  28 o 26.20766 1.792747  101.7497       13.04772 13.16731      175.8  26.43052       32.60728 116.1088       14.23723 11.92179 5.199675 27.96754 1.832139 -16.04575      5.513017 0.07 
1 1 1 -21 7  29 o 29.13448 1.362852  123.6482       11.06271 19.98246      2.0    157.4236       16.59175 96.61421       14.84384 32.34206 1.843813 24.99942 2.145970 7.342640       2.829282 0.12 
1 1 1 -21 7  30 o 17.64410 1.933678  48.20766       9.376268 6.812120      -125.8 72.16867       13.99347 28.68526       12.63104 21.06767 2.421347 12.16028 3.518189 8.907384       4.270899 0.03 
1 1 1 -21 7  31 o 5.471895 2.495445  -1.558434      8.444402 6.736402      -115.2 -6.649652      11.94216 3.532837       11.94222 5.791448 2.746796 6.928813 3.079038 -1.137365      4.126180 0.01 
1 1 1 -21 7  32 o 8.653918 3.324141  15.24217       11.29325 3.415275      -77.6  12.88426       13.57236 20.54859       20.36069 8.221071 3.463913 9.170448 4.050498 -0.9493771     5.329656 0.01 
1 1 1 -21 7  33 o 7.249498 3.093946  8.811837       11.06482 4.254311      113.0  9.547410       13.32076 7.174818       19.87207 7.489745 3.293425 7.620403 3.592890 -0.1306581     4.873961 0.01 
1 1 1 -21 8  1  o 56.99413 1.493459  454.7314       23.76075 44.38047      -83.9  449.4352       34.06321 459.7507       33.16051 56.59616 2.158163 57.25216 2.076531 -0.6559944     2.994937 0.09 
1 1 1 -21 8  2  o 71.13596 1.477836  707.8682       29.37152 43.27341      30.7   735.4792       43.19220 684.1170       40.05965 72.42491 2.136888 69.85793 2.054721 2.566986       2.964484 0.11 
1 1 1 -21 8  3  o 43.55648 1.889113  266.1049       22.93442 51.57841      112.2  213.8886       50.91496 279.3966       25.68808 38.56520 4.831118 44.61561 2.066403 -6.050407      5.254495 0.08 
1 1 1 -21 8  4  o 44.21449 1.806460  274.0985       22.26836 41.36731      -34.8  258.4216       27.45865 304.2184       38.06060 42.87915 2.300462 46.44934 2.948030 -3.570198      3.739386 0.07 
1 1 1 -21 8  5  o 57.03460 1.428804  455.2913       22.74992 56.21028      -178.2 476.4366       34.69337 439.3397       30.13297 58.27726 2.134376 55.98134 1.929467 2.295921       2.877222 0.12 
1 1 1 -21 8  6  o 41.94693 1.473715  246.4504       17.24445 35.20503      57.7   257.7342       26.58125 238.2501       22.66007 42.82639 2.229209 41.19841 1.974403 1.627972       2.977859 0.06 
1 1 1 -21 8  7  o 37.62452 1.847122  198.6858       19.35743 32.50650      14.0   207.5338       24.89877 185.1664       30.77735 38.40286 2.331603 36.16337 3.075294 2.239491       3.859250 0.05 
1 1 1 -21 8  8  o 55.39037 1.856712  430.1304       28.69295 44.97369      -146.5 458.5238       41.64806 404.4787       39.58632 57.09296 2.617935 53.61047 2.651148 3.482483       3.725878 0.10 
1 1 1 -21 8  9  o 93.15768 1.485295  1214.337       38.65824 62.74490      -75.9  1217.364       56.71423 1211.710       52.83380 93.18479 2.178393 92.98943 2.033609 0.1953659      2.980094 0.25 
1 1 1 -21 8  10 f 27.55161 1.706162  106.6941       13.06899 39.02327      101.1  89.02349       20.01559 119.8263       17.25486 24.99209 2.921582 29.15733 2.132886 -4.165236      3.617298 0.05 
1 1 1 -21 8  11 o 68.41575 1.391155  654.9709       26.59148 35.33971      127.8  702.2579       40.57803 619.3795       35.20401 70.74281 2.055221 66.45612 1.897979 4.286697       2.797545 0.11 
1 1 1 -21 8  12 o 39.19250 1.477176  215.3315       16.14611 44.95131      56.3   240.0096       25.55042 198.9247       20.83304 41.29321 2.222862 37.61247 1.989562 3.680737       2.983198 0.09 
1 1 1 -21 8  13 o 40.57400 1.660705  231.0328       18.78591 24.14006      -86.4  237.5692       39.08797 229.0696       21.42220 40.83816 3.458317 40.37171 1.904593 0.4664497      3.948092 0.05 
1 1 1 -21 8  14 f 27.91387 2.490797  110.5048       19.22150 12.91127      51.9   130.8922       32.37012 99.40092       23.88922 30.09010 3.945390 26.30169 3.325109 3.788404       5.159695 0.02 
1 1 1 -21 8  15 o 29.55770 1.630710  122.8552       13.41442 24.53912      -67.0  123.7406       20.36037 122.1761       17.83181 29.53579 2.490509 29.39844 2.186662 0.1373463      3.314230 0.04 
1 1 1 -21 8  16 o 31.49205 1.575721  139.4311       13.82004 34.18901      45.0   147.3722       20.75098 133.1012       18.52661 32.26207 2.317603 30.67727 2.175682 1.584803       3.178817 0.07 
1 1 1 -21 8  17 o 36.66411 1.465749  188.8482       14.98426 17.72757      -128.1 188.2317       22.10603 189.3721       20.38083 36.48050 2.178826 36.62679 1.999227 -0.1462860     2.957057 0.05 
1 1 1 -21 8  18 o 53.15865 1.913768  398.5752       28.37688 24.27783      115.3  389.3919       41.07358 406.9613       39.25042 52.24808 2.824221 53.48806 2.634602 -1.239983      3.862299 0.11 
1 1 1 -21 8  19 o 21.47345 1.519809  65.15152       9.059132 22.56872      52.9   49.40733       18.16261 70.36551       10.45209 18.15691 3.705915 22.29130 1.690863 -4.134392      4.073429 0.05 
1 1 1 -21 8  20 o 21.06843 1.519702  62.80745       8.885322 8.685324      160.2  54.79671       18.97880 65.05615       10.05539 19.08404 3.693007 21.41155 1.694704 -2.327511      4.063289 0.02 
1 1 1 -21 8  21 o 27.54971 1.368062  107.0917       10.49719 11.73568      -65.4  90.64368       20.70913 112.7791       12.17754 24.84347 3.047334 28.23437 1.549669 -3.390898      3.418730 0.04 
1 1 1 -21 8  22 o 13.36668 2.299557  26.27695       8.278098 13.80916      -27.2  24.17989       17.73829 26.86083       9.359850 12.75626 4.249891 13.43854 2.586774 -0.6822796     4.975236 0.02 
1 1 1 -21 8  23 o 39.39338 1.105599  218.5565       12.15632 7.932015      -28.8  235.6862       18.00368 204.2030       16.48039 40.73679 1.584868 37.92458 1.558700 2.812214       2.222915 0.04 
1 1 1 -21 8  24 o 18.43439 1.421551  48.48289       7.265016 13.07290      -172.3 52.49665       10.31317 44.52911       10.23583 19.01062 1.970243 17.42988 2.147268 1.580746       2.914210 0.04 
1 1 1 -21 8  25 o 23.81052 1.336262  80.81141       8.853713 14.61074      11.2   86.39603       12.30729 74.82122       12.74634 24.41936 1.816940 22.61016 2.039675 1.809206       2.731583 0.06 
1 1 1 -21 8  26 o 9.299393 2.296827  13.34950       5.931835 10.64745      170.2  12.62950       7.639002 14.44302       9.414219 9.011525 2.767949 9.590741 3.090510 -0.5792160     4.148830 0.02 
1 1 1 -21 8  27 o 14.53966 1.992361  31.76690       7.880806 3.314978      -166.5 35.39834       11.37228 28.41176       10.93110 14.86176 2.842381 13.16146 3.034733 1.700299       4.157972 0.01 
1 1 1 -21 8  28 o 11.76592 2.399737  22.01093       7.620986 9.822794      69.4   28.48079       9.522827 10.48609       12.70973 13.25171 2.664540 8.677213 3.467923 4.574495       4.373359 0.02 
1 1 1 -21 8  29 o 4.725143 2.178215  -3.495907      6.672172 10.51796      -118.1 4.693923       9.240746 -12.41597      9.643915 6.894476 2.878437 4.797350 2.324708 2.097126       3.699955 0.01 
1 1 1 -21 8  30 o 6.780412 2.749666  5.788694       8.117171 7.027136      49.0   -0.2439669     11.74493 11.30509       11.23113 6.541988 2.967595 8.270813 3.274767 -1.728825      4.419357 0.01 
1 1 1 -21 8  31 o 8.937451 3.280538  15.66825       10.73338 2.501359      -136.1 22.19304       12.85127 0.6193222      19.51711 10.16204 3.608064 7.562666 3.564130 2.599373       5.071602 0.01 
1 1 1 -21 8  32 o 7.000658 3.026343  6.571845       10.84537 6.779872      22.6   -0.9422684     13.16014 22.47740       19.14679 6.402397 2.988125 9.295762 4.019801 -2.893365      5.008761 0.01 
1 1 1 -21 8  33 o 7.162274 3.109582  8.266816       11.55044 4.904396      -67.3  12.22360       14.01883 -0.9703287E-01 20.38187 7.826087 3.411422 7.112339 3.430109 0.7137480      4.837711 0.01 
1 1 1 -21 9  1  o 43.12654 1.630172  260.6698       19.60678 15.99071      135.9  287.8672       28.42469 235.9839       27.08046 45.25898 2.255018 40.95208 2.377059 4.306900       3.276510 0.02 
1 1 1 -21 9  2  o 12.65587 3.885584  22.61649       15.05545 16.74917      119.8  18.34905       17.77757 33.43920       28.31112 12.10951 4.248549 15.85684 5.369854 -3.747331      6.847299 0.01 
1 1 1 -21 9  3  o 46.51695 1.530032  303.0843       19.85781 24.14689      -84.8  295.7007       29.28652 309.3678       27.01695 45.86946 2.292514 46.94626 2.064848 -1.076805      3.085323 0.04 
1 1 1 -21 9  4  o 69.63992 1.456919  678.4649       28.34682 20.85779      -147.2 666.5074       41.94742 688.5150       38.45658 68.92740 2.180969 70.08479 1.965918 -1.157394      2.936232 0.06 
1 1 1 -21 9  5  o 81.80895 1.732842  936.8783       39.60687 42.97281      26.4   950.8496       80.43327 932.4063       45.50639 82.07891 3.515608 81.58581 1.996397 0.4931030      4.042908 0.14 
1 1 1 -21 9  6  o 50.19304 1.430038  352.7331       20.03360 9.214489      -151.8 364.8813       31.01259 344.0334       26.24426 50.97557 2.182587 49.52672 1.900160 1.448845       2.893837 0.02 
1 1 1 -21 9  7  o 50.14225 1.913584  352.6780       26.75866 20.22328      28.1   372.2044       37.88846 333.2462       37.79663 51.41914 2.646273 48.62416 2.793975 2.794979       3.848254 0.04 
1 1 1 -21 9  8  o 90.04518 1.482823  1134.582       37.30446 16.70927      79.1   1146.325       55.09502 1124.640       50.69249 90.42125 2.180876 89.58436 2.025352 0.8368912      2.976285 0.06 
1 1 1 -21 9  9  o 58.80005 1.631689  484.4105       26.77971 48.29989      -60.0  484.7440       34.75377 483.9230       42.01576 58.76099 2.120384 58.64313 2.570637 0.1178551      3.332297 0.13 
1 1 1 -21 9  10 o 47.24392 1.418802  312.6316       18.70623 59.21858      79.5   285.2719       28.63296 333.0048       24.70807 45.02908 2.283402 48.71947 1.818395 -3.690395      2.918987 0.13 
1 1 1 -21 9  11 o 49.25107 1.407585  339.7739       19.34886 12.84362      147.1  355.3076       30.06152 328.7872       25.28183 50.27656 2.145032 48.39663 1.873284 1.879925       2.847868 0.03 
1 1 1 -21 9  12 o 22.18252 1.970463  69.55730       12.08515 10.95618      156.0  57.61842       19.13125 77.48478       15.58940 19.88416 3.575123 23.35608 2.424232 -3.471930      4.319537 0.01 
1 1 1 -21 9  13 o 46.09030 1.658509  298.0888       21.32208 24.10701      92.1   281.7412       27.10015 324.6524       34.54518 44.73405 2.174834 47.95301 2.588052 -3.218964      3.380520 0.06 
1 1 1 -21 9  14 o 49.87848 1.621325  349.1067       22.56402 32.72437      -31.6  353.8711       45.49282 347.5522       25.98561 49.87529 3.282981 49.72983 1.873624 0.1454582      3.780005 0.10 
1 1 1 -21 9  15 o 26.72522 1.977116  100.9033       14.65811 28.30783      51.2   119.3384       32.11861 96.05360       16.47371 28.58763 4.141823 26.02102 2.289296 2.566612       4.732397 0.05 
1 1 1 -21 9  16 o 18.13886 2.267348  47.08223       11.24023 45.99003      165.1  38.74372       17.32218 53.14681       14.77267 16.12499 3.890121 19.16915 2.844465 -3.044157      4.819130 0.06 
1 1 1 -21 9  17 o 42.48930 1.287037  253.3117       15.26091 23.27254      130.4  286.6490       36.09948 246.0574       16.83965 44.81273 2.898847 41.85226 1.442291 2.960468       3.237826 0.08 
1 1 1 -21 9  18 o 40.66129 1.211042  232.0421       13.74254 33.76233      -47.7  190.9136       24.11032 251.8341       16.72545 36.63038 2.368565 42.32579 1.416361 -5.695412      2.759743 0.12 
1 1 1 -21 9  19 o 28.58278 1.696647  115.5393       13.48802 39.83799      173.2  118.7218       21.26698 113.3978       17.44556 28.71761 2.681619 28.18992 2.233268 0.5276928      3.489780 0.11 
1 1 1 -21 9  20 o 62.94747 1.342903  557.2304       23.61750 22.86569      27.7   564.8275       37.18097 552.0918       30.57896 63.03241 2.114274 62.48668 1.753291 0.5457306      2.746668 0.15 
1 1 1 -21 9  21 o 56.64766 1.196330  451.1151       18.93406 14.22106      -78.7  443.1060       33.71186 454.8057       22.88439 55.70274 2.170337 56.77960 1.443739 -1.076855      2.606673 0.10 
1 1 1 -21 9  22 o 20.25143 1.820497  58.75682       10.19064 8.403853      -97.2  50.40904       19.64876 61.82852       11.91899 17.92682 4.022183 20.69824 2.089665 -2.771416      4.532621 0.02 
1 1 1 -21 9  23 o 22.00622 1.403641  68.80570       8.585042 7.668389      47.5   73.53645       11.69318 63.27367       12.64474 22.61049 1.867666 20.84266 2.204817 1.767826       2.889531 0.02 
1 1 1 -21 9  24 o 25.80100 1.507461  95.07095       10.81926 18.93599      147.4  88.15527       21.69935 97.35899       12.48136 23.85869 3.347228 26.02296 1.726462 -2.164267      3.766246 0.07 
1 1 1 -21 9  25 o 9.835547 2.247653  14.75461       6.041105 19.25125      -45.9  17.53756       8.024240 11.11349       9.178439 10.60203 2.701586 8.760637 3.054201 1.841392       4.077587 0.03 
1 1 1 -21 9  26 o 11.34510 2.175217  19.65263       6.643988 7.388977      130.3  17.79003       8.936206 21.95485       9.934995 10.50960 2.932563 11.62435 3.029003 -1.114751      4.216016 0.02 
1 1 1 -21 9  27 o 18.99722 1.550896  52.69934       8.160017 8.235678      124.1  62.62914       11.03945 40.73947       12.11547 20.46911 1.954043 15.91426 2.828494 4.554855       3.437829 0.03 
1 1 1 -21 9  28 o 14.42146 1.942935  31.68928       7.629523 14.49571      -2.5   32.03077       10.53639 31.31283       11.06236 13.90976 2.808074 13.60550 2.991785 0.3042603      4.103176 0.04 
1 1 1 -21 9  29 o 13.74134 3.032195  33.15778       11.32866 21.90476      -128.0 37.99900       12.37233 8.039921       28.18161 14.65560 3.117535 9.371531 4.373495 5.284065       5.370893 0.07 
1 1 1 -21 9  30 o 20.80408 4.674395  99.91655       26.50532 3.558988      123.6  0.000000       0.000000 99.91655       26.50532 ?        ?        20.80408 4.674395 ?              ?        0.02 
1 1 1 -21 9  31 o 19.62295 2.407979  64.94797       12.92523 3.265951      45.0   55.95936       15.06620 90.00510       25.15495 17.03073 3.285402 18.71707 4.790698 -1.686346      5.809015 0.02 
1 1 1 -21 9  32 o 9.454152 3.435352  20.03477       11.72650 8.419613      -173.5 7.830854       14.22561 45.90967       20.71385 7.415696 3.323435 12.10207 4.535562 -4.686371      5.622859 0.02 
1 1 1 -21 10 1  o 30.74644 2.249578  133.2829       19.19069 37.18459      175.7  162.8914       23.42999 72.93221       33.45072 33.97594 2.485449 22.16325 5.442529 11.81269       5.983192 0.04 
1 1 1 -21 10 2  o 90.09026 1.550004  1135.874       39.01408 48.21639      -69.2  1101.217       55.76855 1169.092       54.59854 88.58662 2.255089 91.32259 2.139893 -2.735970      3.108788 0.16 
1 1 1 -21 10 3  o 79.80896 1.496904  891.2817       33.37770 16.21445      175.6  921.8314       49.58826 865.9758       45.13218 81.05803 2.191648 78.58244 2.057424 2.475594       3.006046 0.05 
1 1 1 -21 10 4  o 102.0715 1.583988  1458.193       45.17178 58.50720      164.3  1484.359       66.50552 1435.782       61.54730 102.8726 2.313913 101.1988 2.176820 1.673767       3.176908 0.24 
1 1 1 -21 10 5  o 109.4446 1.611956  1676.635       49.28993 6.730340      41.4   1732.036       73.17762 1630.626       66.68664 111.1117 2.357261 107.8371 2.213400 3.274597       3.233546 0.03 
1 1 1 -21 10 6  o 95.89243 2.089532  1288.983       55.98146 46.86556      -5.5   0.000000       0.000000 1288.983       55.98146 ?        ?        95.89243 2.089532 ?              ?        0.19 
1 1 1 -21 10 7  f 67.60249 1.677461  639.8938       31.68297 29.40965      -111.0 659.8243       40.79030 609.5826       50.30352 68.56590 2.131895 65.79926 2.742329 2.766640       3.473521 0.09 
1 1 1 -21 10 8  o 23.10921 1.972082  75.39063       12.61115 41.28620      107.6  90.19769       20.64516 66.57664       15.92832 25.13932 2.998404 21.59891 2.698229 3.540413       4.033716 0.04 
1 1 1 -21 10 9  o 46.07691 1.449896  297.4467       18.64189 21.07084      -107.0 293.6330       29.37215 300.0191       24.12329 45.67836 2.309007 46.23146 1.871486 -0.5531044     2.972200 0.05 
1 1 1 -21 10 10 o 33.49412 1.898032  157.7712       17.68894 14.83494      36.6   174.3819       24.08019 138.3019       26.07000 35.14131 2.468324 31.18151 3.030679 3.959803       3.908663 0.03 
1 1 1 -21 10 11 o 51.49371 1.385494  371.4380       19.91475 36.04808      60.5   374.3979       30.28792 369.1838       26.43169 51.60609 2.105088 51.28215 1.847815 0.3239441      2.801038 0.10 
1 1 1 -21 10 12 o 35.59476 1.789283  178.0947       17.73703 49.09750      -79.2  178.1707       23.11341 177.9859       27.66316 35.52423 2.341842 35.42233 2.818429 0.1018982      3.664392 0.10 
1 1 1 -21 10 13 o 81.11425 1.424802  921.5575       32.28960 41.77664      158.4  930.6882       47.70243 913.8360       43.86706 81.36272 2.100233 80.68166 1.946045 0.6810608      2.863227 0.19 
1 1 1 -21 10 14 o 18.11532 2.249935  46.87805       11.14279 4.334054      -58.0  48.58960       17.41395 45.69140       14.49984 18.18228 3.555429 17.72565 3.037067 0.4566250      4.675986 0.00 
1 1 1 -21 10 15 o 44.09809 1.404029  272.8500       17.27639 12.24769      129.0  278.0962       26.61941 269.0320       22.70891 44.39036 2.152761 43.71529 1.863587 0.6750679      2.847338 0.04 
1 1 1 -21 10 16 o 27.02720 2.277574  103.8141       17.03836 25.33285      -98.3  0.000000       0.000000 103.8141       17.03836 ?        ?        27.02720 2.277574 ?              ?        0.05 
1 1 1 -21 10 17 o 35.51587 1.234364  177.0703       12.22970 9.452576      -108.8 190.5087       24.48450 172.6031       14.11682 36.59665 2.408013 35.03267 1.445395 1.563984       2.808504 0.03 
1 1 1 -21 10 18 o 41.12064 1.209089  237.4148       13.87577 21.44093      125.4  251.3461       26.43925 232.1191       16.30114 42.04965 2.258773 40.61613 1.438783 1.433521       2.678087 0.08 
1 1 1 -21 10 19 o 29.99210 1.346133  126.6906       11.25116 36.41403      -36.4  109.2429       23.27081 132.0135       12.85332 27.36015 3.098755 30.58538 1.508805 -3.225231      3.446560 0.11 
1 1 1 -21 10 20 o 32.76738 1.313615  151.2844       12.00161 18.87499      -73.5  135.6315       24.14629 156.4201       13.83106 30.53205 2.864071 33.27904 1.491347 -2.746983      3.229089 0.07 
1 1 1 -21 10 21 o 48.17337 2.318309  333.4201       31.11089 14.52772      100.8  333.4201       31.11089 0.000000       0.000000 48.17337 2.318309 ?        ?        ?              ?        0.09 
1 1 1 -21 10 22 o 23.79135 1.519456  80.46569       10.04714 6.474370      -101.9 89.36227       22.09978 78.14783       11.28027 24.31988 3.340667 23.38206 1.739191 0.9378166      3.766277 0.02 
1 1 1 -21 10 23 o 30.03989 1.175258  127.5499       9.844725 12.52081      -167.6 131.9552       14.35226 123.6354       13.52924 30.36409 1.698572 29.40699 1.653350 0.9571018      2.370382 0.06 
1 1 1 -21 10 24 o 19.34053 1.410690  53.48438       7.570321 11.43700      56.2   52.96185       10.79126 53.99071       10.62283 19.00002 2.066090 19.21009 2.008914 -0.2100735     2.881747 0.03 
1 1 1 -21 10 25 f 29.62486 1.623810  126.7625       13.38870 5.358752      1.7    112.5618       22.30796 134.7576       16.73864 26.85578 3.025712 30.30284 1.988068 -3.447060      3.620407 0.03 
1 1 1 -21 10 26 o 9.710650 2.309524  14.69001       6.174004 5.776829      102.5  14.97378       8.017310 14.27650       9.677998 9.669528 2.804537 9.470705 3.138686 0.1988230      4.209130 0.01 
1 1 1 -21 10 27 o 5.203698 2.243075  0.4185706      5.924448 11.05129      13.7   0.7646617      7.724475 -0.7586419E-01 9.232690 5.901081 2.552532 6.217914 2.737739 -0.3168335     3.743078 0.01 
1 1 1 -21 10 28 o 15.79544 1.857474  37.86332       8.040695 7.328175      -147.2 48.23128       11.31298 27.27892       11.43045 17.42885 2.385815 12.37656 3.260679 5.052289       4.040314 0.03 
1 1 1 -21 10 29 o 18.36240 2.020502  52.57837       10.19462 8.106358      172.5  58.00257       14.11943 46.67090       14.73500 18.43726 2.831380 15.84177 3.428814 2.595485       4.446738 0.03 
1 1 1 -21 10 30 o 5.705124 2.680802  -5.114064      10.89846 4.520404      -22.1  -8.694537      11.77644 16.24790       28.76501 5.581619 2.669632 9.325107 4.373386 -3.743487      5.123812 0.01 
1 1 1 -21 10 31 o 6.767181 2.975472  4.519087       10.87103 3.315825      14.6   8.521090       13.12255 -4.235759      19.40902 7.592289 3.305165 7.071875 3.394288 0.5204148      4.737648 0.01 
1 1 1 -21 10 32 o 7.414253 3.297057  8.611661       13.71748 2.746553      160.8  8.611661       13.71748 0.000000       0.000000 7.414253 3.297057 ?        ?        ?              ?        0.00 
1 1 1 -21 11 1  o 80.51589 1.762844  908.1520       39.65576 38.62352      113.4  858.7070       48.28443 1010.624       69.51009 78.19978 2.212215 84.67624 2.942632 -6.476463      3.681437 0.12 
1 1 1 -21 11 2  o 60.97231 1.510621  520.3604       25.73350 33.93895      -70.6  516.5160       37.49142 523.7849       35.38518 60.63774 2.216714 61.08418 2.076413 -0.4464302     3.037319 0.08 
1 1 1 -21 11 3  o 71.99950 1.487059  725.5333       29.91359 24.17208      -157.4 739.4573       44.30048 713.8638       40.55556 72.57520 2.187284 71.33060 2.037083 1.244598       2.988966 0.07 
1 1 1 -21 11 4  o 43.71573 1.642519  267.9533       20.02561 66.46833      78.9   245.2081       32.83189 281.4284       25.27069 41.65952 2.837731 44.76083 2.025981 -3.101303      3.486734 0.12 
1 1 1 -21 11 5  o 44.12247 1.511680  272.8094       18.60753 54.98622      -29.0  249.2353       28.26390 290.8433       24.72064 42.06547 2.415042 45.51326 1.948575 -3.447784      3.103123 0.11 
1 1 1 -21 11 6  o 33.29546 1.665233  155.6275       15.44152 38.15834      176.3  171.9930       24.87673 145.3697       19.69503 34.89432 2.569714 32.11488 2.208471 2.779438       3.388329 0.06 
1 1 1 -21 11 7  o 32.21984 1.961395  146.0629       17.57264 8.997483      -74.9  82.40442       48.98628 155.4646       18.82561 23.54380 6.961312 33.23525 2.037188 -9.691452      7.253274 0.01 
1 1 1 -21 11 8  o 79.94354 1.709560  895.2922       38.18375 57.19569      -39.8  890.4802       48.53659 903.1066       61.85254 79.62857 2.183734 80.06316 2.769289 -0.4345932     3.526706 0.22 
1 1 1 -21 11 9  o 27.72595 1.724816  108.1256       13.29487 37.22428      -179.7 106.9338       22.03488 108.8078       16.67126 27.39690 2.923850 27.75915 2.166721 -0.3622475     3.639173 0.05 
1 1 1 -21 11 10 o 28.80529 2.075580  117.0537       16.59208 42.65296      -74.3  95.58012       22.21492 144.1457       24.95242 25.83409 3.142359 31.86035 2.832682 -6.026260      4.230663 0.06 
1 1 1 -21 11 11 o 17.75667 2.316499  45.06340       11.21850 31.91632      -4.8   50.58095       18.80568 42.01506       13.97809 18.55140 3.757256 16.99725 3.055792 1.554152       4.843019 0.03 
1 1 1 -21 11 12 o 12.41637 3.556001  22.42094       12.96597 14.17184      140.4  42.65471       18.07551 0.9741482      18.60944 16.97656 3.893926 9.509064 4.033673 7.467501       5.606530 0.01 
1 1 1 -21 11 13 o 7.618734 3.032153  4.304999       9.675905 33.81833      34.6   21.36043       16.06251 -5.408921      12.12214 12.40624 4.040009 6.836550 3.065582 5.569692       5.071436 0.01 
1 1 1 -21 11 14 o 4.362998 2.140647  -17.90705      8.928971 37.43871      173.1  -22.84084      14.65522 -14.99438      11.26025 6.003726 2.898704 5.491967 2.622300 0.5117593      3.908829 0.01 
1 1 1 -21 11 15 o 34.60356 1.643395  168.5343       15.84275 21.64664      -78.5  162.2880       28.37434 171.3637       19.09669 33.64651 3.051538 34.83688 1.970070 -1.190369      3.632225 0.06 
1 1 1 -21 11 16 f 40.36122 1.225995  228.5748       13.80893 41.26963      56.2   227.9460       25.79174 228.8275       16.34970 40.08078 2.313036 40.34768 1.452747 -0.2668953     2.731411 0.14 
1 1 1 -21 11 17 o 8.913365 2.537967  11.58145       6.623510 22.42451      -52.8  -6.449124      29.13801 12.56389       6.801566 10.87732 4.822927 9.256868 2.549157 1.620453       5.455165 0.02 
1 1 1 -21 11 18 o 27.73510 1.437257  108.4596       11.09918 29.57959      -147.1 74.19262       31.29096 113.3915       11.87108 21.71468 5.221978 28.34801 1.504230 -6.633326      5.434313 0.08 
1 1 1 -21 11 19 f 21.90147 1.533633  67.93107       9.325069 25.66193      92.1   47.63907       21.74649 72.50294       10.32224 17.49385 4.441920 22.60725 1.645505 -5.113398      4.736913 0.06 
1 1 1 -21 11 20 o 16.43155 2.043712  38.98100       9.180101 22.42348      -69.8  37.13569       20.37284 39.45114       10.28325 15.40439 4.471492 16.46316 2.298210 -1.058767      5.027525 0.04 
1 1 1 -21 11 21 o 39.69097 1.270081  222.2263       14.06613 28.31422      44.0   196.1328       27.39046 231.5727       16.39285 36.66590 2.692560 40.45781 1.452602 -3.791904      3.059401 0.14 
1 1 1 -21 11 22 o 26.99642 2.171217  105.6260       16.23847 12.55747      129.3  95.23056       24.30278 114.0103       21.82573 24.86363 3.603391 27.69703 2.861653 -2.833395      4.601465 0.05 
1 1 1 -21 11 23 o 13.08724 2.288038  25.59388       8.061644 12.92541      -119.1 -1.781068      20.72615 30.47369       8.750722 9.112952 4.052580 14.31653 2.262850 -5.203576      4.641540 0.02 
1 1 1 -21 11 24 o 9.068588 2.207564  12.52459       5.539876 20.97346      24.9   18.73787       7.387698 4.542012       8.373760 11.04446 2.457520 7.025266 2.812464 4.019191       3.734884 0.03 
1 1 1 -21 11 25 o 11.46388 1.979559  19.76066       6.111178 5.047515      -154.0 16.09452       7.818236 25.51875       9.798131 10.07725 2.715873 12.65642 2.840784 -2.579169      3.930143 0.01 
1 1 1 -21 11 26 o 8.546526 2.959826  11.23335       8.612958 2.162020      -82.7  11.07052       16.25183 11.29695       10.15658 9.381809 3.857782 8.705196 3.191853 0.6766129      5.007035 0.00 
1 1 1 -21 11 27 o 8.215362 2.522541  10.81288       6.345163 6.647171      -119.3 21.19598       8.410602 -2.903470      9.666803 11.35350 2.692518 5.893939 2.680949 5.459561       3.799624 0.01 
1 1 1 -21 11 28 o 13.91680 2.233249  30.73562       8.389728 11.85525      173.8  40.95245       11.14618 17.38111       12.74330 15.76703 2.622331 9.738844 3.574549 6.028184       4.433286 0.04 
1 1 1 -21 11 29 o 17.49262 2.342427  49.74267       11.16057 2.260020      107.7  39.51700       14.44300 64.89813       17.58313 14.16037 3.633065 18.50216 3.530205 -4.341790      5.065719 0.01 
1 1 1 -21 11 30 f 21.29921 2.159193  73.59200       12.67156 8.898842      58.2   115.3665       17.14039 23.24327       18.81738 26.36295 2.351771 9.818823 4.104050 16.54413       4.730122 0.05 
1 1 1 -21 11 31 o 5.860528 2.806375  -6.895517      13.09826 10.72017      156.2  -6.895517      13.09826 0.000000       0.000000 5.860528 2.806375 ?        ?        ?              ?        0.01 
1 1 1 -21 11 32 o 5.507379 2.683915  -10.79586      13.35187 1.570787      1.4    -10.79586      13.35187 0.000000       0.000000 5.507379 2.683915 ?        ?        ?              ?        0.00 
1 1 1 -21 12 1  o 78.07870 1.525276  853.6959       33.27300 13.12720      106.9  874.7311       48.87057 835.5197       45.42805 78.89704 2.219256 77.12898 2.110104 1.768059       3.062293 0.05 
1 1 1 -21 12 2  o 65.44737 1.494252  599.7171       27.32290 28.03869      -109.1 628.1637       40.40779 575.7548       37.08635 66.86405 2.165883 64.02621 2.075965 2.837837       3.000113 0.08 
1 1 1 -21 12 3  o 35.43295 2.110449  176.7755       20.79796 39.59106      20.4   188.7758       28.75238 163.6057       30.12085 36.50719 2.841288 33.90113 3.218672 2.606064       4.293340 0.06 
1 1 1 -21 12 4  f 31.84453 1.744467  142.5057       15.46132 3.742232      16.0   149.0054       24.35411 138.1174       20.01124 32.43208 2.712559 31.27872 2.306103 1.153360       3.560349 0.01 
1 1 1 -21 12 5  o 53.90746 1.473849  407.1303       22.17710 16.68016      1.4    391.6470       33.19153 419.6170       29.80707 52.76859 2.256550 54.66919 1.954633 -1.900608      2.985399 0.04 
1 1 1 -21 12 6  o 43.15941 1.520146  261.1440       18.30177 44.73838      -174.6 265.5244       28.86695 258.1997       23.66620 43.40778 2.389467 42.86169 1.981642 0.5460815      3.104265 0.09 
1 1 1 -21 12 7  o 36.83845 1.553142  190.3904       15.94953 26.30567      -116.0 184.5543       25.71557 194.0390       20.33286 36.13401 2.563888 37.14296 1.966352 -1.008942      3.231109 0.05 
1 1 1 -21 12 8  o 43.10554 1.823512  260.9760       21.91142 52.62187      -7.4   275.1055       29.76185 244.2532       32.37805 44.16985 2.420956 41.54293 2.806069 2.626919       3.706084 0.11 
1 1 1 -21 12 9  o 61.93956 2.122842  539.3921       36.68210 33.06702      -166.6 585.3292       64.22531 517.1522       44.68807 64.14977 3.597859 60.53941 2.648468 3.610363       4.467546 0.11 
1 1 1 -21 12 10 o 56.99841 1.384314  454.9435       22.04490 50.03108      -8.3   421.8451       33.30178 480.7609       29.41174 54.74516 2.181632 58.51706 1.801129 -3.771896      2.829060 0.16 
1 1 1 -21 12 11 o 53.08869 1.388766  395.0344       20.58112 18.15376      -164.1 396.8372       31.81106 393.7365       26.99138 53.08681 2.149213 52.93684 1.827714 0.1499710      2.821286 0.06 
1 1 1 -21 12 12 o 56.65065 1.383178  449.6448       21.89241 40.63739      87.8   466.8943       34.11629 437.5695       28.54455 57.57380 2.124573 55.79308 1.833675 1.780720       2.806452 0.14 
1 1 1 -21 12 13 f 47.38469 1.866644  316.0364       24.66379 60.48272      -26.9  320.4510       35.80015 312.0482       34.02710 47.51921 2.707734 46.91717 2.606106 0.6020470      3.758140 0.19 
1 1 1 -21 12 14 o 23.65726 1.847800  79.18050       12.11640 18.50253      147.9  70.24837       19.78093 84.54417       15.32852 21.95397 3.329257 24.37313 2.277380 -2.419163      4.033659 0.03 
1 1 1 -21 12 15 o 16.78394 1.774755  40.07103       8.196386 7.263672      133.4  38.79034       19.67758 40.33987       9.015736 16.04295 4.302091 16.80862 1.956328 -0.7656689     4.726014 0.01 
1 1 1 -21 12 16 o 16.44226 1.764516  38.50842       7.979174 9.231733      14.3   -0.9792307     19.76452 46.19743       8.721494 9.438364 4.082800 18.02773 1.753704 -8.589361      4.443504 0.01 
1 1 1 -21 12 17 o 25.77664 1.393048  93.64648       9.995090 24.99017      138.9  118.9072       23.06244 87.80450       11.09080 28.66057 2.920892 24.92127 1.601351 3.739298       3.331056 0.06 
1 1 1 -21 12 18 o 35.15642 1.367740  174.0963       13.40880 22.83592      52.5   138.6266       37.56524 179.2754       14.35440 30.08788 4.615842 35.65958 1.443766 -5.571697      4.836368 0.09 
1 1 1 -21 12 19 o 29.43151 1.649468  122.7815       13.50909 15.57421      -146.2 107.1353       31.38296 126.3401       14.96670 26.34479 4.420117 29.81405 1.805236 -3.469255      4.774549 0.05 
1 1 1 -21 12 20 o 43.91664 1.238070  271.7449       15.17580 5.972692      17.6   227.7845       29.11142 288.1493       17.78331 39.59962 2.646437 45.16658 1.410970 -5.566959      2.999077 0.03 
1 1 1 -21 12 21 o 14.07522 2.063179  28.94588       7.872595 14.00682      -60.7  17.47429       21.73187 30.67874       8.446294 11.86946 4.597442 14.47079 2.154737 -2.601337      5.077338 0.03 
1 1 1 -21 12 22 o 31.65302 1.490688  142.6324       13.14592 11.26551      -121.2 134.1387       49.84431 143.2674       13.62845 26.28868 6.751512 31.70232 1.543304 -5.413633      6.925655 0.05 
1 1 1 -21 12 23 o 33.38701 2.009319  162.1478       18.65618 23.45820      72.3   157.7378       26.09754 166.7568       26.67973 32.22401 2.930770 33.15668 2.909506 -0.9326744     4.129726 0.13 
1 1 1 -21 12 24 o 14.23711 1.718399  29.67756       6.697185 0.8465102     51.8   38.53452       9.175759 19.58015       9.797258 16.08476 2.091282 11.04774 3.066086 5.037018       3.711380 0.00 
1 1 1 -21 12 25 o 13.92058 1.771512  28.66707       6.734030 21.61034      -96.3  33.44915       8.939169 22.39265       10.23942 14.82981 2.226168 11.67356 3.091156 3.156256       3.809340 0.06 
1 1 1 -21 12 26 f 11.56143 2.087164  20.55339       6.493822 10.06215      86.2   22.77172       8.453065 17.35901       10.14367 11.90035 2.614020 10.15419 3.200940 1.746162       4.132689 0.02 
1 1 1 -21 12 27 o 19.40776 1.719219  56.27934       9.225842 9.555757      -98.1  65.23454       12.38762 45.12532       13.82503 20.49935 2.197141 16.17647 3.172354 4.322882       3.858919 0.04 
1 1 1 -21 12 28 o 10.93686 2.888880  21.00085       8.957400 14.90517      82.5   31.22189       11.79423 7.070126       13.76920 13.07233 3.244557 7.925028 3.417878 5.147298       4.712647 0.04 
1 1 1 -21 12 29 o 16.32618 2.590117  45.23515       11.42048 7.092840      98.7   54.56784       15.10962 32.79830       17.44237 17.08795 3.284140 11.74672 4.199913 5.341231       5.331495 0.03 
1 1 1 -21 12 30 o 8.750529 3.267464  15.21221       10.73012 6.195682      -131.7 18.97376       14.01209 9.878812       16.68480 9.301843 3.665652 8.061530 3.607074 1.240313       5.142760 0.01 
1 1 1 -21 12 31 o 8.418707 3.515137  15.50031       13.78286 2.648431      -47.1  15.50031       13.78286 0.000000       0.000000 8.418707 3.515137 ?        ?        ?              ?        0.01 
1 1 1 -21 13 1  o 63.37971 1.636912  563.4027       28.96161 21.34527      80.2   604.6174       48.00645 539.8192       36.31437 65.45473 2.630470 61.95765 2.100880 3.497074       3.366462 0.07 
1 1 1 -21 13 2  o 53.62149 1.518908  403.0905       22.73229 23.27686      149.6  429.3380       33.75109 381.2974       30.75414 55.23682 2.191346 52.06237 2.118737 3.174446       3.048122 0.06 
1 1 1 -21 13 3  o 50.51012 1.500744  357.6497       21.15504 29.94360      -49.9  364.1928       31.22390 352.0974       28.76288 50.86870 2.202195 50.03846 2.061812 0.8302422      3.016742 0.07 
1 1 1 -21 13 4  o 31.59284 2.110127  140.7659       18.51873 20.96354      69.9   129.7639       23.64056 158.2394       29.79267 30.20853 2.834126 33.30189 3.243097 -3.093365      4.306965 0.03 
1 1 1 -21 13 5  o 48.50346 1.493340  329.8108       20.21271 40.57515      -141.7 317.8724       31.00723 338.6326       26.65425 47.49294 2.344051 49.08821 1.947337 -1.595272      3.047408 0.10 
1 1 1 -21 13 6  o 64.69241 1.424376  586.0554       25.74475 24.62472      25.8   615.5766       39.75905 564.7409       33.78358 66.16454 2.153668 63.41578 1.908940 2.748764       2.877905 0.08 
1 1 1 -21 13 7  o 25.54173 1.916191  92.05500       13.57445 23.81682      88.9   72.42986       22.19677 103.7796       17.15668 22.30283 3.691210 27.07389 2.289596 -4.771061      4.343648 0.03 
1 1 1 -21 13 8  o 40.51968 1.805914  230.7798       20.39301 39.02344      -137.7 244.6532       27.66500 214.2706       30.17884 41.62806 2.388696 38.86981 2.797656 2.758251       3.678688 0.09 
1 1 1 -21 13 9  o 35.72659 1.522364  179.1982       15.16087 58.33165      75.4   205.1977       24.80611 163.6958       19.15471 38.11180 2.340933 34.07668 2.020983 4.035122       3.092626 0.12 
1 1 1 -21 13 10 o 45.54701 1.651234  291.3595       20.97780 14.91891      179.7  284.5483       51.90279 292.6894       22.93453 44.35500 4.239836 45.62764 1.802630 -1.272648      4.607134 0.04 
1 1 1 -21 13 11 o 29.76618 1.624396  124.6723       13.45789 49.60651      -66.1  151.4045       22.78426 110.3484       16.67818 32.65896 2.516409 27.91862 2.154842 4.740341       3.312953 0.09 
1 1 1 -21 13 12 o 69.59924 1.532411  679.5740       29.79824 12.00604      -164.0 686.5443       52.90978 676.3362       36.06105 69.58501 2.726785 69.33842 1.863148 0.2465973      3.302526 0.06 
1 1 1 -21 13 13 o 56.85953 1.389435  453.4314       22.07254 37.92115      32.3   453.7079       34.21615 453.2343       28.88678 56.67676 2.164783 56.73710 1.824678 -0.6034088E-01 2.831207 0.17 
1 1 1 -21 13 14 o 25.52637 2.141833  92.63154       15.13442 5.584425      77.6   87.99293       21.01973 97.62489       21.80867 24.63342 3.124340 25.98278 3.063021 -1.349365      4.375340 0.01 
1 1 1 -21 13 15 o 45.78154 1.447276  294.7361       18.48870 5.740126      -109.5 301.4130       29.71174 290.5170       23.61858 46.06283 2.316127 45.35294 1.867963 0.7098961      2.975522 0.02 
1 1 1 -21 13 16 o 29.59892 1.298796  123.2550       10.71443 15.32368      -29.7  148.3370       24.09814 117.0750       11.96179 32.11838 2.710745 28.81327 1.490982 3.305109       3.093730 0.04 
1 1 1 -21 13 17 o 4.902276 2.155500  -1.427747      5.705052 15.13119      88.6   -4.050399      20.76187 -1.213545      5.933457 9.262739 4.090782 5.052038 2.210436 4.210701       4.649788 0.01 
1 1 1 -21 13 18 o 24.36507 1.470845  83.96729       9.965941 17.09122      143.4  76.46979       25.43808 85.32670       10.83181 22.28346 4.240813 24.53722 1.588567 -2.253757      4.528581 0.05 
1 1 1 -21 13 19 o 8.994727 2.474074  12.00757       6.411036 37.36421      14.6   69.88378       23.74298 7.455975       6.658359 21.19780 4.157593 7.515059 2.602408 13.68274       4.904906 0.04 
1 1 1 -21 13 20 o 29.92754 1.415100  126.8408       11.79878 22.34686      -129.7 115.8245       32.46871 128.5168       12.66456 27.04874 4.451118 30.09658 1.510962 -3.047842      4.700580 0.08 
1 1 1 -21 13 21 o 38.39938 1.405428  209.1496       15.05256 49.36085      -104.3 216.5623       52.16526 208.4764       15.72129 35.67630 5.402375 38.30956 1.471562 -2.633263      5.599210 0.27 
1 1 1 -21 13 22 o 43.76564 1.276206  271.5772       15.58838 23.57271      68.8   241.9235       30.98861 281.6229       18.03655 40.21626 2.774984 44.47142 1.453602 -4.255169      3.132650 0.15 
1 1 1 -21 13 23 o 21.07732 1.675413  64.30054       9.785031 15.31651      66.4   82.93970       23.81843 60.51608       10.73253 22.36913 3.955807 20.33791 1.911193 2.031225       4.393298 0.06 
1 1 1 -21 13 24 o 2.842603 1.393563  -7.215135      3.760566 17.61020      -88.5  -8.254550      3.903240 6.228141       14.03728 2.807464 1.384807 8.472303 3.543194 -5.664840      3.804197 0.01 
1 1 1 -21 13 25 o 15.70493 2.259732  37.79624       9.630194 7.766240      156.9  21.78519       20.05109 42.59690       10.97941 11.25609 4.400141 16.56820 2.445284 -5.312119      5.033950 0.02 
1 1 1 -21 13 26 o 21.64207 1.915070  70.49956       11.46024 9.958447      26.7   63.91350       19.59566 73.92320       14.12835 18.68407 3.880848 21.77215 2.360337 -3.088085      4.542265 0.05 
1 1 1 -21 13 27 o 17.84724 1.877431  48.57489       9.221476 14.71182      108.0  59.39559       12.00302 32.98895       14.40553 19.40613 2.255804 13.03413 3.753014 6.371997       4.378786 0.06 
1 1 1 -21 13 28 o 20.21650 2.263421  65.60629       12.56525 1.045277      -118.4 76.40750       15.41392 44.21002       21.69431 21.35448 2.639670 13.21887 4.688405 8.135610       5.380427 0.00 
1 1 1 -21 13 29 o 6.810917 3.091965  1.737556       12.78001 1.528653      -104.9 -5.024473      21.54060 5.410814       15.87614 7.416993 3.564063 7.630174 3.456856 -0.2131815     4.965118 0.00 
1 1 1 -21 13 30 o 5.853393 2.783874  -5.712224      12.43565 8.778111      -37.4  -14.26780      13.57673 38.86280       30.98964 5.444376 2.664633 10.15293 4.685353 -4.708554      5.390065 0.01 
1 1 1 -21 13 31 o 7.114289 3.226761  6.227802       13.88012 6.323046      50.0   6.227802       13.88012 0.000000       0.000000 7.114289 3.226761 ?        ?        ?              ?        0.01 
1 1 1 -21 14 1  o 62.25994 1.833112  544.6290       31.85189 15.66570      106.2  665.1555       72.83305 516.1264       35.41845 68.17029 3.839560 60.55351 2.096694 7.616776       4.374740 0.05 
1 1 1 -21 14 2  o 9.383195 3.453121  10.00161       11.90496 22.00945      166.3  4.639729       17.13639 15.00352       16.55117 9.643466 3.962949 11.22854 4.081149 -1.585078      5.688651 0.01 
1 1 1 -21 14 3  o 39.03988 1.633654  214.0815       17.77946 7.636269      -132.4 204.8877       26.56306 221.5432       23.93040 38.04754 2.512924 39.63400 2.169354 -1.586456      3.319772 0.02 
1 1 1 -21 14 4  o 44.24183 1.548550  274.6784       19.11169 27.56974      69.5   297.0998       29.53564 258.5286       25.06684 45.88928 2.311132 42.83700 2.100857 3.052277       3.123288 0.07 
1 1 1 -21 14 5  o 57.46033 1.705491  463.5116       27.34937 9.292621      -155.2 477.6864       35.45118 442.6731       42.98386 58.24235 2.182478 55.92918 2.759300 2.313168       3.518089 0.03 
1 1 1 -21 14 6  o 34.93503 1.911448  171.8844       18.58560 40.85677      64.0   174.3704       24.77627 168.6856       28.10539 35.07874 2.545338 34.41470 2.951514 0.6640396      3.897459 0.08 
1 1 1 -21 14 7  o 42.27582 1.479471  250.7794       17.44774 30.82712      178.7  269.2070       27.73825 238.7150       22.44389 43.67318 2.281191 41.17612 1.956527 2.497055       3.005301 0.08 
1 1 1 -21 14 8  o 16.63970 2.992470  40.36412       13.40046 29.68041      -65.5  41.82293       18.38322 38.71003       19.57512 16.77181 3.982764 16.13242 4.275007 0.6393967      5.842781 0.03 
1 1 1 -21 14 9  o 30.96423 1.601427  134.8598       13.80703 32.53658      154.7  132.7944       22.40500 136.1244       17.53157 30.54397 2.651730 31.04508 2.032412 -0.5011120     3.341013 0.07 
1 1 1 -21 14 10 o 42.73200 1.433890  256.3113       17.09481 32.48877      -130.2 248.9631       27.45319 260.9649       21.84726 41.94456 2.352066 43.05610 1.820255 -1.111542      2.974146 0.10 
1 1 1 -21 14 11 o 6.140321 2.811566  -7.364770      10.86115 15.20774      -41.6  0.000000       0.000000 -7.364770      10.86115 ?        ?        6.140321 2.811566 ?              ?        0.01 
1 1 1 -21 14 12 o 28.65962 1.643129  115.7913       13.10174 9.686585      111.7  109.3282       21.37519 119.6806       16.58179 27.60272 2.810882 29.06537 2.055202 -1.462643      3.482084 0.02 
1 1 1 -21 14 13 o 23.90644 1.801874  80.91633       11.94652 29.22737      -151.1 59.85066       19.76360 93.04508       14.99638 20.08937 3.655824 25.58382 2.116956 -5.494453      4.224518 0.06 
1 1 1 -21 14 14 f 4.271024 1.940001  -3.000747      5.039724 12.99078      -56.9  8.927297       17.30754 -4.105820      5.268007 10.22073 4.059334 4.196338 1.934819 6.024391       4.496856 0.00 
1 1 1 -21 14 15 o 17.42129 1.670182  43.14687       8.029884 18.45131      78.6   40.60658       19.81193 43.64620       8.783689 16.29254 4.292992 17.49380 1.823898 -1.201254      4.664374 0.03 
1 1 1 -21 14 16 o 27.14646 4.100163  111.0311       30.12909 13.30260      -66.9  111.0311       30.12909 0.000000       0.000000 27.14646 4.100163 ?        ?        ?              ?        0.04 
1 1 1 -21 14 17 o 18.82907 1.694130  50.49343       8.817037 12.45818      -109.5 72.95130       33.24270 48.79401       9.144553 21.17275 5.552290 18.48559 1.793087 2.687162       5.834645 0.03 
1 1 1 -21 14 18 f 65.02055 1.336605  595.6069       24.28089 7.941848      14.6   630.3986       60.50176 588.9275       26.50939 65.40964 3.321540 64.59841 1.468815 0.8112259      3.631810 0.06 
1 1 1 -21 14 19 o 38.12769 1.354757  205.4104       14.40860 13.49867      147.9  210.0692       43.59103 204.8389       15.26672 36.72838 4.331197 38.04698 1.438792 -1.318596      4.563922 0.06 
1 1 1 -21 14 20 o 9.964815 2.636163  15.03922       7.451469 21.08881      -126.6 -5.828465      37.59711 15.89243       7.602274 11.68911 5.305254 10.23677 2.640718 1.452338       5.926137 0.03 
1 1 1 -21 14 21 o 26.18777 1.598324  98.14263       11.63860 7.534402      83.1   0.000000       0.000000 98.14263       11.63860 ?        ?        26.18777 1.598324 ?              ?        0.03 
1 1 1 -21 14 22 f 32.19696 1.534194  148.5632       13.76115 2.043983      69.2   0.000000       0.000000 148.5632       13.76115 ?        ?        32.19696 1.534194 ?              ?        0.01 
1 1 1 -21 14 23 o 13.73599 2.261134  28.61404       8.375870 8.395742      7.6    13.67471       21.94260 31.16210       9.062056 10.65959 4.441814 14.30435 2.348965 -3.644760      5.024674 0.02 
1 1 1 -21 14 24 o 8.146725 2.248781  10.28377       5.286042 13.04445      -76.9  7.545228       6.768705 14.56512       8.463223 7.324664 2.616604 9.526642 2.911057 -2.201978      3.914188 0.02 
1 1 1 -21 14 25 o 7.057714 2.381993  7.440712       5.570597 12.00763      139.0  6.903436       6.981748 8.381959       9.240954 7.103662 2.638943 7.841239 3.008242 -0.7375779     4.001692 0.02 
1 1 1 -21 14 26 o 13.70525 2.039445  29.02899       7.571682 11.21520      -30.2  28.92430       9.455600 29.21610       12.64089 13.26899 2.643470 12.64925 3.471991 0.6197386      4.363789 0.03 
1 1 1 -21 14 27 o 17.54231 2.158433  48.58511       10.35602 13.58168      135.6  70.78734       14.22328 23.53496       15.10799 20.82602 2.493995 10.71902 3.898691 10.10700       4.628153 0.05 
1 1 1 -21 14 28 o 5.524493 2.544855  -2.735213      9.083938 12.52810      -25.4  -2.446247      11.92316 -3.135000      14.02436 6.252883 2.892868 6.599979 3.081772 -0.3470955     4.226820 0.01 
1 1 1 -21 14 29 o 16.90805 3.125620  53.84488       14.22150 10.06674      -56.9  60.11092       16.13173 31.98781       30.12871 17.41580 3.437419 10.00524 4.618131 7.410559       5.756994 0.05 
1 1 1 -21 14 30 o 9.956944 4.335700  32.23607       22.59374 9.420448      93.1   32.23607       22.59374 0.000000       0.000000 9.956944 4.335700 ?        ?        ?              ?        0.03 
1 1 1 -21 14 31 o 9.279957 3.768831  22.99573       15.27554 6.559358      -152.4 22.99573       15.27554 0.000000       0.000000 9.279957 3.768831 ?        ?        ?              ?        0.02 
1 1 1 -21 15 1  o 26.26682 2.045917  97.64579       14.89601 38.35146      3.9    95.02747       20.92257 100.3372       21.21269 25.72684 2.965005 26.45534 2.918371 -0.7284985     4.160305 0.06 
1 1 1 -21 15 2  o 57.06034 1.840190  457.8757       29.29810 5.330435      -172.2 524.0272       67.39115 442.4589       32.53347 60.31270 4.022282 56.03823 2.081568 4.274467       4.528982 0.02 
1 1 1 -21 15 3  o 28.29011 1.856807  112.9197       14.59502 22.95962      106.7  112.0648       22.33738 113.5566       19.27953 27.98470 2.898870 28.26417 2.466131 -0.2794724     3.805949 0.04 
1 1 1 -21 15 4  o 47.12094 1.505342  311.6692       19.79258 25.60852      -39.2  320.9293       30.04366 304.5684       26.30861 47.67431 2.262028 46.48913 2.030412 1.185181       3.039629 0.08 
1 1 1 -21 15 5  o 16.39894 3.180557  39.45734       14.04640 13.64469      -70.9  36.55083       19.53650 42.56766       20.20982 15.68069 4.321165 16.87600 4.280515 -1.195307      6.082374 0.01 
1 1 1 -21 15 6  o 19.53621 2.233803  54.45951       11.97366 12.30046      59.5   39.47290       19.20493 63.98936       15.31454 16.25991 4.198555 21.11401 2.654646 -4.854097      4.967395 0.02 
1 1 1 -21 15 7  o 39.46061 1.811043  219.2616       19.91333 17.90437      -84.0  226.7037       26.43367 209.4963       30.27996 40.01344 2.375195 38.34578 2.846659 1.667656       3.707428 0.05 
1 1 1 -21 15 8  o 10.26711 3.566785  13.65834       12.51206 8.811528      -99.4  19.71049       17.92553 7.908151       17.47261 12.25450 4.268498 10.16880 4.065424 2.085695       5.894722 0.01 
1 1 1 -21 15 9  o 51.07589 1.513165  366.4245       21.56920 15.94186      -11.7  341.8399       38.05508 378.0603       26.18056 49.00933 2.790756 51.82059 1.811064 -2.811260      3.326901 0.06 
1 1 1 -21 15 10 o 52.60720 1.404659  388.5310       20.62710 52.50033      179.2  393.7760       33.07785 385.1935       26.38581 52.75842 2.249222 52.29558 1.808626 0.4628372      2.886196 0.21 
1 1 1 -21 15 11 f 36.12794 1.506605  183.6210       15.17397 11.06787      114.4  160.8457       24.96839 196.9586       19.10729 33.54680 2.686399 37.35688 1.836329 -3.810074      3.254051 0.03 
1 1 1 -21 15 12 o 30.87002 1.582595  134.3269       13.60397 18.69581      -51.9  133.2131       22.86292 134.9374       16.92649 30.47918 2.713164 30.86406 1.973258 -0.3848801     3.354848 0.05 
1 1 1 -21 15 13 o 25.68376 2.034864  93.80357       14.48250 34.96244      -61.1  121.1335       47.21632 90.96531       15.21594 27.47721 6.286990 25.25744 2.177487 2.219778       6.653397 0.08 
1 1 1 -21 15 14 o 19.22424 1.563647  52.36583       8.325986 10.77481      -22.7  65.26293       20.99778 49.95977       9.069433 20.87657 3.737244 18.74010 1.752524 2.136471       4.127752 0.02 
1 1 1 -21 15 15 o 12.01400 2.239590  21.15631       7.240899 17.33680      128.1  36.16206       20.52572 19.02344       7.738406 15.34701 4.497756 11.32817 2.510997 4.018846       5.151206 0.02 
1 1 1 -21 15 16 o 25.02320 1.463303  88.53045       10.18564 12.93312      176.0  63.02076       30.57227 91.71556       10.80283 19.74207 5.391712 25.45771 1.525826 -5.715637      5.603455 0.04 
1 1 1 -21 15 17 o 14.55836 3.747035  32.72445       15.33007 19.64935      -29.1  25.72393       34.46305 34.45135       17.11677 14.51105 5.739342 14.88171 4.021890 -0.3706608     7.008255 0.03 
1 1 1 -21 15 18 o 25.35223 1.969571  92.21732       13.84142 19.17024      98.3   70.15649       27.26952 99.87347       16.06468 20.79208 4.792543 26.30326 2.206321 -5.511183      5.276013 0.06 
1 1 1 -21 15 19 o 27.43779 1.510902  107.0592       11.53762 21.50872      -84.6  70.67874       39.99241 110.3621       12.04997 19.61503 6.373858 27.84451 1.555122 -8.229483      6.560829 0.08 
1 1 1 -21 15 20 o 12.94148 2.192148  24.87173       7.643544 6.518533      -175.9 18.64631       26.28551 25.44677       7.988761 12.29228 4.961324 13.06718 2.270556 -0.7748966     5.456204 0.01 
1 1 1 -21 15 21 o 13.59015 2.160956  27.52496       7.930637 29.71523      136.2  10.18853       25.00841 29.46331       8.362248 10.93623 4.658886 14.05393 2.201942 -3.117696      5.153035 0.07 
1 1 1 -21 15 22 o 22.81583 1.678156  75.49865       10.62259 23.79758      -23.3  37.77426       34.94369 79.33975       11.15028 14.18935 5.722723 23.37047 1.719727 -9.181121      5.975535 0.09 
1 1 1 -21 15 23 o 12.64463 2.626133  25.17558       8.973900 16.37164      -92.6  0.000000       0.000000 25.17558       8.973900 ?        ?        12.64463 2.626133 ?              ?        0.04 
1 1 1 -21 15 24 o 20.46349 2.063524  63.11682       11.63681 20.29135      160.7  0.000000       0.000000 63.11682       11.63681 ?        ?        20.46349 2.063524 ?              ?        0.08 
1 1 1 -21 15 25 o 7.934355 2.509977  10.03515       6.232023 10.20413      37.6   11.41091       7.696128 7.414939       10.62107 8.400925 2.799368 7.768709 3.147176 0.6322155      4.212028 0.02 
1 1 1 -21 15 26 f 11.73202 3.247013  25.05860       11.00438 9.045564      -79.6  35.94093       23.87169 22.12205       12.40055 12.12374 4.782437 10.77847 3.552057 1.345268       5.957249 0.02 
1 1 1 -21 15 27 o 5.552663 2.599538  -5.220916      10.08715 16.53506      48.7   -0.3695962     11.15491 -26.98434      23.62652 6.393543 2.897008 6.785309 3.357930 -0.3917661     4.434901 0.02 
1 1 1 -21 15 28 o 8.900780 3.455595  15.73325       12.29921 5.513259      -44.8  15.58267       13.86831 16.28800       26.61912 8.852707 3.592611 9.137156 4.259599 -0.2844486     5.572346 0.01 
1 1 1 -21 15 29 f 12.18041 3.654453  32.99093       13.42313 4.905109      131.1  25.56900       14.87332 65.57978       31.16620 10.23842 3.842012 12.31728 5.222277 -2.078860      6.483305 0.02 
1 1 1 -21 15 30 o 7.340135 3.302566  7.969394       14.20186 4.428495      -156.2 7.969394       14.20186 0.000000       0.000000 7.340135 3.302566 ?        ?        ?              ?        0.01 
1 1 1 -21 16 1  o 16.30073 2.996778  38.91406       13.14533 15.16503      76.0   31.29574       18.44026 46.78549       18.74407 14.55524 4.262441 17.70875 3.894624 -3.153505      5.773777 0.02 
1 1 1 -21 16 2  o 27.48023 1.924032  106.7686       14.67880 12.88319      11.3   106.5267       21.56838 106.9773       20.03433 27.25002 2.876303 27.36105 2.654082 -0.1110363     3.913728 0.02 
1 1 1 -21 16 3  o 45.36571 1.789358  289.7479       22.63513 22.94050      -28.2  305.7563       29.75022 267.7427       34.88014 46.48853 2.297636 43.33130 2.897805 3.157238       3.698163 0.07 
1 1 1 -21 16 4  o 30.53632 2.139544  132.0660       18.13810 4.510435      -84.5  148.3661       49.97822 129.5934       19.46523 31.07983 5.972571 30.21056 2.324012 0.8692741      6.408793 0.01 
1 1 1 -21 16 5  o 25.34091 1.867571  90.81398       13.12950 24.61536      -175.2 79.96535       21.09155 97.67760       16.77635 23.45367 3.310721 26.20331 2.315355 -2.749640      4.040018 0.04 
1 1 1 -21 16 6  o 65.92949 1.437578  609.7902       26.48024 41.14664      4.4    636.1245       41.14175 591.1650       34.59962 67.11400 2.197073 64.78160 1.913750 2.332397       2.913687 0.19 
1 1 1 -21 16 7  o 25.18942 1.834018  89.73460       12.81879 38.80360      94.4   102.0801       21.70123 83.11852       15.88655 26.62824 2.967321 24.13304 2.387422 2.495195       3.808514 0.07 
1 1 1 -21 16 8  o 19.83000 2.800691  56.93351       15.08520 34.08585      -123.2 36.26558       22.30212 74.36449       20.48136 15.61895 4.715979 22.56518 3.350245 -6.946236      5.784859 0.05 
1 1 1 -21 16 9  o 66.88651 1.417201  627.9553       26.48383 18.64255      86.8   657.5545       41.70768 607.9572       34.28225 68.18530 2.192195 65.67119 1.870364 2.514114       2.881663 0.10 
1 1 1 -21 16 10 o 36.79118 1.487295  190.4662       15.25653 16.06279      -145.9 194.1517       25.26538 188.3511       19.14011 36.91616 2.463720 36.50661 1.882921 0.4095573      3.100856 0.05 
1 1 1 -21 16 11 o 10.66120 3.074474  16.67336       9.660451 29.71151      -27.9  6.858213       17.90964 20.70091       11.47254 10.03082 4.078241 11.82454 3.331173 -1.793714      5.265810 0.03 
1 1 1 -21 16 12 f 30.70418 1.611713  133.0908       13.77757 11.23901      80.2   135.9035       24.23996 131.7484       16.74545 30.68936 2.859972 30.46805 1.977857 0.2213116      3.477263 0.03 
1 1 1 -21 16 13 o 31.45274 1.434243  139.4333       12.57036 37.02205      156.3  122.5983       23.84173 145.9150       14.79362 29.05677 2.978966 32.13068 1.653510 -3.073908      3.407101 0.12 
1 1 1 -21 16 14 o 26.32318 1.515172  97.93739       11.09614 23.42793      -12.5  54.69438       43.75271 100.9099       11.47118 18.73102 6.656689 26.71512 1.543451 -7.984097      6.833282 0.07 
1 1 1 -21 16 15 o 4.729096 2.066415  -0.9911814     5.170535 11.40383      -46.5  -18.26838      26.41309 -0.3027264     5.272545 9.229301 4.282311 4.931644 2.120831 4.297657       4.778714 0.01 
1 1 1 -21 16 16 o 13.01666 2.135961  24.77509       7.498707 14.34376      -158.7 47.59022       32.96294 23.52994       7.700612 17.17185 5.794322 12.64568 2.262653 4.526165       6.220431 0.02 
1 1 1 -21 16 17 o 7.832124 2.516438  8.714676       6.244719 30.82423      73.0   50.56938       33.65372 7.222154       6.355086 17.39021 5.854692 7.365118 2.542837 10.02509       6.383058 0.03 
1 1 1 -21 16 18 o 26.89834 2.388410  105.6038       17.76279 15.87541      -175.2 105.9275       29.34047 105.4165       22.31732 25.84643 4.207689 26.51414 3.069305 -0.6677151     5.208193 0.06 
1 1 1 -21 16 19 o 15.23340 2.701585  35.09737       11.07712 5.286944      -37.8  45.48665       26.87618 32.97140       12.15777 16.18291 5.222445 14.60152 3.077391 1.581381       6.061705 0.01 
1 1 1 -21 16 20 o 17.45798 1.810207  44.30645       8.701447 4.362816      35.6   15.68851       25.88820 47.95131       9.238966 11.68466 4.843031 18.15426 1.847220 -6.469603      5.183355 0.01 
1 1 1 -21 16 21 o 28.33643 1.444541  115.1048       11.39857 19.76194      -175.9 76.14711       26.97087 123.5762       12.57697 20.54368 4.787933 29.31194 1.541166 -8.768265      5.029860 0.10 
1 1 1 -21 16 22 o 9.715306 3.003602  15.05299       8.977463 11.26260      -50.6  50.73357       23.46427 8.934246       9.716779 16.28239 4.818820 8.198941 3.099138 8.083446       5.729370 0.02 
1 1 1 -21 16 23 o 9.174083 2.947320  13.51052       8.566483 3.594461      -58.4  9.940092       27.95087 13.88067       8.999580 10.47592 4.679337 9.285236 3.024060 1.190683       5.571457 0.01 
1 1 1 -21 16 24 o 14.71933 1.784287  32.47256       7.188125 12.05865      126.1  42.43530       10.07424 22.14026       10.25938 16.55341 2.235357 11.35368 3.132426 5.199731       3.848235 0.04 
1 1 1 -21 16 25 o 14.67383 3.083380  37.32779       12.23862 6.009099      61.1   -44.45828      27.71877 57.13266       13.64019 6.936136 3.465683 18.63940 2.697598 -11.70327      4.391810 0.02 
1 1 1 -21 16 26 o 13.41866 2.734215  30.73510       9.902344 10.55360      -70.2  40.79162       13.72830 19.82803       14.29707 14.80062 3.392591 10.00179 3.763946 4.798830       5.067244 0.03 
1 1 1 -21 16 27 f 12.49396 3.409139  30.84584       12.22897 3.780801      -4.5   30.33803       13.82239 32.67531       26.23572 11.93552 3.732921 10.68408 4.661886 1.251443       5.972259 0.01 
1 1 1 -21 16 28 o 9.104630 3.483572  17.43170       12.36970 5.125367      -148.3 16.08867       13.99443 22.22914       26.44949 8.800599 3.594871 9.350486 4.319845 -0.5498867     5.619978 0.01 
1 1 1 -21 16 29 o 12.32975 3.975528  38.27923       15.57652 6.912416      -170.3 38.27923       15.57652 0.000000       0.000000 12.32975 3.975528 ?        ?        ?              ?        0.03 
1 1 1 -21 17 1  o 27.59493 1.955814  107.8585       14.98113 28.19219      -120.5 95.13495       21.55676 119.7440       20.83471 25.64240 3.069881 28.93534 2.605062 -3.292948      4.026228 0.05 
1 1 1 -21 17 2  o 28.49636 2.197034  115.3664       17.35693 19.86178      73.8   110.0708       22.72835 122.7759       26.88462 27.63326 2.991563 29.08595 3.370665 -1.452696      4.506754 0.04 
1 1 1 -21 17 3  o 35.84853 1.634097  180.9982       16.32362 12.73392      -46.8  174.9886       24.81521 185.5821       21.67275 35.04175 2.552167 36.19331 2.152989 -1.151562      3.339000 0.03 
1 1 1 -21 17 4  o 21.44114 2.169626  65.56525       12.81835 10.77556      -69.4  32.03773       19.60527 90.59931       16.94095 14.70330 4.417711 25.17971 2.438601 -10.47641      5.046082 0.02 
1 1 1 -21 17 5  o 32.03532 2.015236  145.3039       17.94567 38.77836      97.7   180.2394       55.28616 141.1895       18.97301 34.09236 6.024565 31.54395 2.165974 2.548407       6.402096 0.09 
1 1 1 -21 17 6  o 33.04767 1.669466  153.9901       15.36457 12.15844      -158.9 156.6925       26.56517 152.6317       18.83437 33.03196 2.908171 32.82122 2.064387 0.2107468      3.566392 0.03 
1 1 1 -21 17 7  o 20.77301 2.081083  61.53093       11.91566 15.81470      -75.6  70.82304       20.53805 56.81618       14.62956 21.94243 3.465029 19.80947 2.714635 2.132959       4.401780 0.03 
1 1 1 -21 17 8  o 30.95628 1.623913  135.1709       13.99590 20.82787      -117.4 121.5426       23.42447 142.7374       17.45395 29.03023 2.928044 31.74063 1.978023 -2.710398      3.533556 0.05 
1 1 1 -21 17 9  o 13.51597 4.292459  26.67799       18.21088 17.95355      96.1   26.67799       18.21088 0.000000       0.000000 13.51597 4.292459 ?        ?        ?              ?        0.02 
1 1 1 -21 17 10 o 8.278178 3.028843  8.085748       9.138174 40.41987      31.2   15.36518       17.30516 5.271005       10.76084 11.26484 4.160185 8.060342 3.200970 3.204497       5.249128 0.03 
1 1 1 -21 17 11 o 35.71018 1.520002  179.8044       15.13047 27.45341      143.0  156.5898       25.54175 192.3549       18.78028 32.95083 2.800948 36.86241 1.829222 -3.911579      3.345350 0.10 
1 1 1 -21 17 12 o 21.41904 1.651352  65.08372       9.805882 3.084878      139.0  56.24961       22.03922 67.26418       10.94937 19.13055 4.235371 21.74205 1.819171 -2.611500      4.609528 0.01 
1 1 1 -21 17 13 o 21.09071 1.524061  63.02777       8.920004 35.47986      -175.9 78.73288       22.97287 60.23965       9.679457 22.87502 3.722408 20.58106 1.698448 2.293961       4.091583 0.08 
1 1 1 -21 17 14 o 26.55248 1.393546  99.60221       10.30183 5.254514      -95.3  107.0414       25.18344 98.10716       11.28965 26.80370 3.442232 26.31893 1.542085 0.4847717      3.771868 0.02 
1 1 1 -21 17 15 o 6.683587 2.418993  5.423402       5.806635 24.23630      -35.2  0.000000       0.000000 5.423402       5.806635 ?        ?        6.683587 2.418993 ?              ?        0.02 
1 1 1 -21 17 16 o 18.78170 1.660417  50.42881       8.623250 28.29462      72.2   54.82806       37.65904 50.18538       8.858618 17.90328 6.189613 18.72247 1.712470 -0.8191833     6.422138 0.07 
1 1 1 -21 17 17 f 23.11098 1.521355  76.08715       9.768721 17.87590      -155.9 42.96463       28.09987 80.64049       10.41856 15.98631 5.349494 23.77830 1.577166 -7.791992      5.577144 0.06 
1 1 1 -21 17 18 o 6.761010 2.470700  5.627804       6.077781 24.55713      -43.2  22.75189       25.93079 4.632388       6.251935 12.78612 5.002223 6.518097 2.480788 6.268026       5.583596 0.02 
1 1 1 -21 17 19 o 16.09357 1.897940  37.85785       8.369919 3.354581      -134.2 27.65038       26.86546 38.95512       8.808309 13.24637 5.116840 16.29906 1.974487 -3.052691      5.484583 0.01 
1 1 1 -21 17 20 o 12.41160 3.715546  25.58406       13.88728 16.46053      144.6  -19.70879      24.46619 47.11279       16.86789 8.200876 3.901605 16.88894 3.679103 -8.688066      5.362679 0.03 
1 1 1 -21 17 21 o 6.526129 2.685875  3.170539       7.886659 3.459264      20.3   9.247138       23.72972 2.415976       8.361998 10.28894 4.462123 6.510836 2.729596 3.778107       5.230797 0.00 
1 1 1 -21 17 22 o 16.08827 2.056907  38.99109       9.034402 3.020790      -71.5  21.14872       22.29610 42.49606       9.882006 11.31470 4.568423 16.74282 2.163038 -5.428118      5.054624 0.01 
1 1 1 -21 17 23 o 4.297526 2.060118  -8.613867      7.100136 9.532263      165.4  -11.63165      19.54842 -8.155263      7.620558 7.414846 3.516039 4.556715 2.170585 2.858131       4.132066 0.01 
1 1 1 -21 17 24 o 9.096016 3.202169  14.03205       10.10502 12.11924      37.5   -11.26926      28.53222 17.66075       10.80538 8.529218 4.099389 9.980705 3.316749 -1.451488      5.273122 0.02 
1 1 1 -21 17 25 o 10.64923 3.719550  22.45012       13.61661 16.72102      -51.9  0.000000       0.000000 22.45012       13.61661 ?        ?        10.64923 3.719550 ?              ?        0.04 
1 1 1 -21 17 26 o 8.855846 3.664669  14.26699       14.79022 11.09945      171.2  0.000000       0.000000 14.26699       14.79022 ?        ?        8.855846 3.664669 ?              ?        0.02 
1 1 1 -21 17 27 o 8.438642 3.379368  13.52905       12.09374 7.895525      -67.9  13.01136       13.68942 15.36943       25.81097 8.384545 3.502210 8.972292 4.186625 -0.5877466     5.458324 0.02 
1 1 1 -21 17 28 o 9.092752 3.887989  20.39581       17.53278 2.073428      -68.9  20.39581       17.53278 0.000000       0.000000 9.092752 3.887989 ?        ?        ?              ?        0.00 
1 1 1 -21 17 29 o 7.339004 3.358400  7.407680       15.46586 1.181973      -67.9  14.42984       17.99523 -12.43801      30.25207 8.141796 3.685318 7.246002 3.620522 0.8957944      5.166212 0.00 
1 1 1 -21 18 1  o 33.17397 2.135705  156.3387       19.68956 23.58438      35.6   174.1366       24.51589 123.9981       33.04739 34.90457 2.531135 28.81404 4.231027 6.090528       4.930338 0.05 
1 1 1 -21 18 2  o 37.89973 1.671107  202.5988       17.65152 22.28314      -171.9 218.0924       26.86091 190.8226       23.41784 39.10713 2.471043 36.62166 2.300368 2.485466       3.376055 0.06 
1 1 1 -21 18 3  o 31.85929 1.730803  143.3803       15.34831 10.61807      -158.1 166.1572       23.90060 127.3955       20.02232 34.09905 2.526692 29.86386 2.420432 4.235186       3.498952 0.02 
1 1 1 -21 18 4  o 40.57592 1.548496  231.8655       17.52232 9.929630      61.0   240.7597       27.19971 225.5558       22.90951 41.12568 2.377363 39.89463 2.062374 1.231049       3.147259 0.03 
1 1 1 -21 18 5  o 36.68755 1.636916  189.8255       16.73636 14.75712      108.7  180.5831       28.05635 194.9312       20.85285 35.43812 2.857893 37.08758 2.020081 -1.649460      3.499754 0.04 
1 1 1 -21 18 6  o 20.16147 2.523956  58.68431       13.90657 55.63033      -88.9  113.5901       49.64320 54.00878       14.48658 26.34713 6.722825 19.26487 2.771091 7.082254       7.271542 0.10 
1 1 1 -21 18 7  o 22.85127 1.910720  74.24877       12.08726 21.29034      4.3    85.93688       20.44510 67.96832       14.98692 24.27847 3.083563 21.71384 2.516953 2.564631       3.980378 0.04 
1 1 1 -21 18 8  o 14.84770 2.596119  32.31229       10.37756 22.68280      110.4  56.16912       19.21293 22.48517       12.33106 19.35142 3.688216 12.27724 3.451757 7.074178       5.051491 0.03 
1 1 1 -21 18 9  o 18.57092 2.694083  50.29745       13.57070 24.61665      70.6   50.59903       19.88756 50.03466       18.56442 18.22106 4.015062 18.19041 3.776527 0.3064919E-01  5.512066 0.04 
1 1 1 -21 18 10 o 30.13099 1.606006  128.3620       13.47100 33.16980      136.4  163.9143       24.22248 112.4423       16.20881 33.75590 2.588113 28.07840 2.080971 5.677500       3.320959 0.10 
1 1 1 -21 18 11 o 37.51148 2.568828  202.5145       26.75967 31.09131      -154.2 202.5145       26.75967 0.000000       0.000000 37.51148 2.568828 ?        ?        ?              ?        0.12 
1 1 1 -21 18 12 o 39.66889 1.228759  221.4570       13.60203 19.47734      20.1   251.4400       29.81235 213.5746       15.28577 41.76760 2.567137 38.91081 1.408391 2.856796       2.928098 0.08 
1 1 1 -21 18 13 o 15.75437 1.710787  35.54611       7.409471 1.247683      -40.0  28.99010       22.19504 36.36839       7.860409 13.93289 4.754047 15.91727 1.799018 -1.984378      5.083053 0.00 
1 1 1 -21 18 14 o 24.12480 1.467004  82.52894       9.841202 15.35419      -151.7 98.77597       28.21339 80.27831       10.50073 25.21677 4.148712 23.76129 1.590920 1.455482       4.443291 0.05 
1 1 1 -21 18 15 o 31.89931 1.385045  144.0777       12.31458 14.06938      -5.1   171.8939       40.09502 141.1804       12.94003 32.93214 4.473264 31.54900 1.472102 1.383142       4.709264 0.06 
1 1 1 -21 18 16 o 30.89458 1.356182  135.2981       11.67754 15.37458      105.4  136.5865       31.06542 135.0861       12.60176 29.60680 3.846398 30.83236 1.467105 -1.225567      4.116695 0.06 
1 1 1 -21 18 17 o 13.05362 2.169268  25.28547       7.633866 37.72116      -104.5 -77.11449      42.70642 28.66538       7.758829 8.993689 4.462001 13.95705 2.050834 -4.963361      4.910741 0.07 
1 1 1 -21 18 18 o 15.85975 1.918048  36.83236       8.326528 29.07984      13.5   30.36966       25.73916 37.58773       8.799693 13.54450 5.060021 15.98665 2.014806 -2.442150      5.446399 0.08 
1 1 1 -21 18 19 o 22.03882 1.600482  70.14694       9.787695 10.33066      105.4  83.17581       27.32303 68.22892       10.48341 21.66040 4.653715 21.66676 1.746589 -0.6357193E-02 4.970678 0.04 
1 1 1 -21 18 20 o 19.38375 2.002194  55.70165       10.68726 10.29828      -110.0 38.70072       25.66529 59.26794       11.75487 14.16405 5.090971 19.91672 2.146309 -5.752669      5.524910 0.04 
1 1 1 -21 18 21 o 8.184085 3.349407  7.092664       12.17721 14.79571      86.5   25.69782       21.89878 -1.235398      14.65127 11.96471 4.620257 7.511911 3.369189 4.452803       5.718235 0.02 
1 1 1 -21 18 22 o 16.00353 2.523191  40.46424       10.90847 9.255498      -139.4 23.83304       21.01859 46.59531       12.76174 11.35197 4.484579 16.98913 2.785024 -5.637157      5.278996 0.03 
1 1 1 -21 18 23 o 9.157659 3.087367  14.18082       9.358318 6.869019      -29.2  13.18853       27.24759 14.31353       9.964465 10.10454 4.557929 9.192465 3.183586 0.9120731      5.559670 0.01 
1 1 1 -21 18 24 o 10.10355 2.573894  17.15522       7.284947 3.466389      -57.7  18.49210       9.086362 14.74949       12.18900 10.22290 2.991593 9.146086 3.467903 1.076817       4.579955 0.01 
1 1 1 -21 18 25 o 12.91505 2.769136  28.97115       9.691984 7.810546      -119.1 49.49622       12.69932 0.3393440      14.99901 16.97552 2.773271 7.180608 3.293901 9.794915       4.305904 0.03 
1 1 1 -21 18 26 o 13.15861 3.307601  33.78207       12.14470 5.601879      175.6  44.15915       13.92369 0.7784019      24.83120 15.02418 3.397034 8.068728 3.863850 6.955447       5.144821 0.02 
1 1 1 -21 18 27 o 10.37555 3.799873  25.65065       14.38809 5.597078      45.5   25.65065       14.38809 0.000000       0.000000 10.37555 3.799873 ?        ?        ?              ?        0.02 
1 1 1 -21 18 28 o 14.17444 3.527697  43.58122       13.91468 2.975597      -94.1  52.47591       15.99158 15.85450       28.23419 15.17764 3.784378 8.428308 4.057796 6.749328       5.548623 0.01 
1 1 1 -21 19 1  o 35.25064 1.716840  175.7782       16.85775 28.12555      117.4  180.8619       25.32864 171.7355       22.58711 35.48667 2.572134 34.65506 2.346671 0.8316116      3.481772 0.08 
1 1 1 -21 19 2  o 19.06188 3.052356  53.55529       15.70763 13.82930      -44.4  55.58717       19.14170 49.36626       27.48460 19.21438 3.699916 17.74835 5.205506 1.466034       6.386444 0.02 
1 1 1 -21 19 3  o 22.51110 2.182098  72.57182       13.55210 5.070230      -133.5 64.20479       21.68287 77.93571       17.36085 20.61593 3.907435 23.18013 2.733161 -2.564196      4.768461 0.01 
1 1 1 -21 19 4  o 7.085886 2.974277  1.441504       9.946854 17.21347      -68.7  -1.657649      15.76866 3.489651       12.81899 8.317793 3.622027 8.271613 3.416250 0.4617977E-01  4.978940 0.01 
1 1 1 -21 19 5  o 28.44036 1.725790  114.5540       13.64851 17.10953      -58.3  118.8845       22.02852 111.8558       17.38816 28.66914 2.785231 27.97098 2.243834 0.6981640      3.576633 0.04 
1 1 1 -21 19 6  f 45.33925 1.476444  289.6681       18.67767 8.849205      12.1   315.6104       30.49934 274.1008       23.62614 47.03053 2.328371 43.96844 1.927960 3.062092       3.022969 0.04 
1 1 1 -21 19 7  o 34.57404 1.559972  168.8061       15.02996 27.80304      92.3   218.3831       25.68187 142.9807       18.53576 39.07393 2.363547 31.66972 2.106841 7.404202       3.166249 0.09 
1 1 1 -21 19 8  o 26.47580 2.054724  100.0751       15.08005 26.33319      -157.1 78.14574       49.97494 102.2719       15.81736 21.49149 7.132660 26.74392 2.134592 -5.252438      7.445222 0.07 
1 1 1 -21 19 9  o 15.45570 3.167971  35.87473       13.21990 20.10786      44.6   29.14051       20.32733 40.81071       17.40298 13.94935 4.544971 16.29679 3.878513 -2.347440      5.974916 0.03 
1 1 1 -21 19 10 o 6.095538 2.702747  -2.688087      9.150838 27.87233      -40.8  9.679851       18.22921 -6.854637      10.58053 10.37249 4.150603 6.041924 2.769685 4.330567       4.989855 0.01 
1 1 1 -21 19 11 o 16.18744 1.674525  37.47194       7.464004 10.94650      59.7   38.97166       21.85646 37.27395       7.941431 15.70424 4.651578 16.11684 1.794003 -0.4126081     4.985542 0.02 
1 1 1 -21 19 12 o 23.93793 2.285928  82.92530       15.10287 1.547750      -26.2  77.06834       24.19741 86.66309       19.33038 22.29000 4.033977 24.22207 2.914910 -1.932066      4.976913 0.00 
1 1 1 -21 19 13 o 12.69613 2.058779  23.61950       7.052941 13.32473      10.3   -2.306942      28.92999 25.25782       7.272369 10.79207 4.794262 13.14155 2.047381 -2.349479      5.213129 0.02 
1 1 1 -21 19 14 o 19.95208 1.619084  56.91680       8.947947 9.032195      -82.1  46.18667       28.95644 58.04958       9.408419 16.51425 5.427198 20.13095 1.688330 -3.616699      5.683743 0.02 
1 1 1 -21 19 15 o 11.86151 2.248886  20.99209       7.180119 7.369623      134.7  65.36971       34.92975 19.03421       7.336798 18.89618 5.937591 11.23717 2.409239 7.659010       6.407763 0.01 
1 1 1 -21 19 16 o 20.13421 1.609269  58.22659       8.977317 18.05771      -58.7  102.6158       28.40588 53.30106       9.462290 25.07908 4.202565 19.19770 1.784588 5.881386       4.565776 0.06 
1 1 1 -21 19 17 o 13.00964 2.225974  25.39059       7.800227 8.393287      -97.3  37.71008       26.24708 24.19714       8.169316 14.55818 5.157576 12.62558 2.403692 1.932605       5.690196 0.02 
1 1 1 -21 19 18 o 14.45619 2.460387  31.89838       9.581656 15.31124      116.4  -10.62377      44.34515 33.98080       9.813471 11.35161 5.356685 14.94286 2.434319 -3.591257      5.883875 0.04 
1 1 1 -21 19 19 o 6.240940 2.503934  3.514006       6.652373 15.22402      -107.6 -7.488403      23.46579 4.475522       6.936965 8.743463 4.049750 6.561161 2.581157 2.182302       4.802379 0.02 
1 1 1 -21 19 20 o 15.64843 1.963087  36.65364       8.394277 16.31739      35.3   19.86170       22.06498 39.49521       9.076779 11.15915 4.530493 16.20344 2.050863 -5.044295      4.973068 0.05 
1 1 1 -21 19 21 o 13.46682 2.255964  28.15538       8.188109 9.231616      93.5   -11.47832      20.54344 35.64085       8.927917 7.636640 3.616267 15.24383 2.156399 -7.607191      4.210398 0.03 
1 1 1 -21 19 22 o 11.10399 3.754662  23.04582       13.84096 9.708156      -119.6 28.74129       26.25656 20.85414       16.28776 11.62005 4.851737 10.58751 4.010088 1.032547       6.294454 0.02 
1 1 1 -21 19 23 o 7.138198 3.164287  2.255032       12.53544 5.595341      67.3   7.590357       19.51055 -1.495693      16.35862 8.717384 3.900552 7.402930 3.411927 1.314455       5.182234 0.01 
1 1 1 -21 19 24 o 5.771432 2.510027  1.375683       7.552570 4.090316      -141.1 -1.784767      9.417796 7.070974       12.64249 5.795998 2.640202 7.699519 3.297109 -1.903521      4.223931 0.01 
1 1 1 -21 19 25 o 9.777024 4.330903  23.03122       23.44058 11.52714      -132.8 0.000000       0.000000 23.03122       23.44058 ?        ?        9.777024 4.330903 ?              ?        0.03 
1 1 1 -21 19 26 o 18.09137 3.222801  62.82627       15.69246 14.69824      49.7   62.82627       15.69246 0.000000       0.000000 18.09137 3.222801 ?        ?        ?              ?        0.07 
1 1 1 -21 19 27 o 13.65222 3.506118  40.18132       13.44228 3.187631      0.7    35.59049       15.54691 53.77772       26.75535 11.78591 3.979344 11.55663 4.866061 0.2292871      6.285995 0.01 
1 1 1 -21 20 1  o 16.86357 2.634010  41.79487       12.00458 15.25082      -43.9  52.08001       17.98273 33.52688       16.12318 18.52204 3.604757 14.75317 3.865783 3.768869       5.285693 0.02 
1 1 1 -21 20 2  f 10.49414 3.374285  15.89205       11.22657 14.40674      81.2   12.60033       17.97513 17.99727       14.37504 10.79508 4.181247 11.29023 3.826360 -0.4951496     5.667791 0.01 
1 1 1 -21 20 3  o 23.48324 2.454458  79.76408       15.86613 12.97502      -120.8 93.06435       19.95269 56.89056       26.16601 25.22976 2.882246 18.90058 4.911067 6.329182       5.694376 0.03 
1 1 1 -21 20 4  o 66.25539 1.461545  618.7618       27.05479 4.533981      -14.5  644.1884       41.80630 600.4401       35.48793 67.17038 2.230776 65.00970 1.956077 2.160675       2.966918 0.03 
1 1 1 -21 20 5  o 56.02254 1.456061  442.7216       22.77114 12.61660      71.0   444.3727       35.17859 441.5309       29.87421 55.74714 2.263336 55.74798 1.920905 -0.8392334E-03 2.968596 0.07 
1 1 1 -21 20 6  o 6.308260 2.773017  -1.979978      9.436748 11.33128      169.5  -20.70361      16.30081 7.458155       11.57330 6.567792 3.141188 8.633343 3.351985 -2.065551      4.593785 0.01 
1 1 1 -21 20 7  o 12.13852 2.993425  22.23975       10.08715 17.63667      -84.4  13.68400       17.70849 26.34924       12.27287 10.89404 4.168117 13.15487 3.335182 -2.260833      5.338224 0.02 
1 1 1 -21 20 8  o 39.78845 1.817978  225.1186       20.15615 10.12044      64.1   191.5620       27.08215 266.7879       30.17880 36.31517 2.688281 42.97910 2.524354 -6.663921      3.687712 0.04 
1 1 1 -21 20 9  o 17.45492 2.597886  44.87359       12.28365 16.26730      19.4   91.43739       48.88601 41.73555       12.69082 22.44707 7.020158 16.74995 2.811355 5.697123       7.562165 0.03 
1 1 1 -21 20 10 o 20.58930 1.506467  60.26211       8.605886 14.87794      -6.2   49.58997       22.17447 62.15461       9.337805 17.56968 4.498426 20.88574 1.612720 -3.316055      4.778776 0.04 
1 1 1 -21 20 11 o 29.56561 1.301247  123.5653       10.72241 9.365417      159.1  125.8975       25.39471 123.0593       11.82850 29.02058 3.184269 29.46571 1.441191 -0.4451294     3.495225 0.03 
1 1 1 -21 20 12 o 20.83981 1.521283  61.89053       8.796558 8.443778      -49.6  25.85761       28.67596 65.63343       9.242143 13.64778 5.282520 21.45526 1.552297 -7.807479      5.505873 0.02 
1 1 1 -21 20 13 o 19.81734 2.133790  57.23925       11.62834 14.97397      69.4   76.87244       27.03120 52.78096       12.88113 21.56353 4.625453 18.87536 2.504308 2.688164       5.259883 0.04 
1 1 1 -21 20 14 o 30.10474 1.576636  129.4890       13.21481 7.358966      -128.3 104.5091       31.21372 134.9442       14.58654 25.03377 4.633418 30.67484 1.708751 -5.641064      4.938460 0.03 
1 1 1 -21 20 15 o 14.64293 1.963441  31.49940       7.830358 11.68965      -150.0 33.10312       26.88552 31.35076       8.185206 14.02051 5.184069 14.56948 2.068930 -0.5489702     5.581670 0.03 
1 1 1 -21 20 16 o 26.03052 1.493553  97.17191       10.81652 9.913965      51.6   72.70564       29.19466 101.0647       11.64526 19.78308 5.210661 26.50809 1.579552 -6.725004      5.444812 0.04 
1 1 1 -21 20 17 f 12.80065 2.547965  25.34220       8.791955 14.72755      132.0  22.83493       26.61439 25.64933       9.314894 12.22824 4.971556 12.81571 2.687488 -0.5874758     5.651457 0.03 
1 1 1 -21 20 18 o 11.20906 2.479249  19.61339       7.558110 13.36178      -109.8 21.08692       22.67706 19.42924       8.016465 11.56465 4.628778 11.09450 2.627072 0.4701538      5.322320 0.03 
1 1 1 -21 20 19 o 10.69687 2.556304  18.18779       7.535375 12.07053      -30.5  31.92729       21.67720 16.29935       8.036563 12.89996 4.673152 10.04752 2.772527 2.852441       5.433715 0.02 
1 1 1 -21 20 20 o 13.87172 2.432595  30.31677       9.084238 14.99255      105.3  10.37551       43.33671 31.23327       9.290648 11.22604 5.296821 14.07166 2.452230 -2.845621      5.836930 0.04 
1 1 1 -21 20 21 o 10.56209 2.919992  18.98508       8.904859 11.95406      70.4   24.72189       21.30221 17.77033       9.802412 11.16445 4.480225 10.12134 3.140157 1.043114       5.471106 0.03 
1 1 1 -21 20 22 f 7.614404 2.959072  8.438834       9.025489 7.155997      -120.3 26.91779       19.26995 3.245890       10.21524 11.19419 4.331019 6.826522 2.944019 4.367673       5.236886 0.01 
1 1 1 -21 20 23 o 8.630610 3.171522  13.07998       10.03646 6.660565      -175.3 15.34430       17.75940 12.01746       12.16543 9.274740 3.937624 8.493745 3.393439 0.7809954      5.198106 0.01 
1 1 1 -21 20 24 o 16.09069 2.668509  44.64852       11.57641 4.371381      -68.3  55.57742       13.91422 20.07116       20.86596 17.65919 2.922302 9.552439 4.162988 8.106750       5.086287 0.02 
1 1 1 -21 20 25 o 12.93773 3.647143  35.78933       13.74754 8.658361      60.7   35.78933       13.74754 0.000000       0.000000 12.93773 3.647143 ?        ?        ?              ?        0.03 
1 1 1 -21 20 26 o 7.941607 3.280139  12.22095       11.81877 2.273043      165.5  16.48856       13.52598 -1.556040      24.30264 8.636057 3.531698 7.486472 3.642216 1.149585       5.073325 0.00 
1 1 1 -21 20 27 o 9.343353 4.304327  31.41489       25.99388 3.627755      -55.2  0.000000       0.000000 31.41489       25.99388 ?        ?        9.343353 4.304327 ?              ?        0.01 
1 1 1 -21 21 1  f 19.89100 2.812299  58.59572       15.19347 22.23286      40.6   75.70130       42.39003 56.07433       16.27477 20.64432 6.548084 19.32854 3.119953 1.315783       7.253379 0.04 
1 1 1 -21 21 2  o 6.238739 2.785892  -3.383997      9.899795 17.93414      -129.5 -16.73906      15.32653 6.177056       12.96802 6.564044 3.112801 8.669567 3.489854 -2.105523      4.676389 0.01 
1 1 1 -21 21 3  o 26.23964 1.862800  98.39658       13.56757 10.21943      49.8   61.47190       20.50549 127.1494       18.09472 19.95876 3.816313 29.72136 2.194554 -9.762596      4.402308 0.03 
1 1 1 -21 21 4  o 25.98362 1.792832  96.34520       12.93539 23.79764      -154.4 105.0424       20.83323 90.88869       16.50157 26.73117 2.832561 25.02989 2.388627 1.701284       3.705259 0.07 
1 1 1 -21 21 5  o 20.91786 2.664443  64.33500       15.21871 7.386394      28.5   83.37916       20.05523 38.48086       23.36747 23.65623 3.109614 15.51523 4.853751 8.140998       5.764425 0.02 
1 1 1 -21 21 6  o 13.78198 3.208248  29.04818       12.12143 12.11790      -43.0  17.43866       17.95650 38.76731       16.42966 11.47816 4.237970 15.76433 3.779355 -4.286165      5.678372 0.02 
1 1 1 -21 21 7  o 16.80177 2.350564  41.37724       10.73262 8.622027      10.7   41.34568       18.86655 41.39234       13.04993 16.13027 4.159518 16.60518 2.919413 -0.4749107     5.081787 0.02 
1 1 1 -21 21 8  o 10.87358 3.116565  17.94681       9.955693 15.38015      137.4  13.39269       17.93300 19.97572       11.96967 10.75279 4.173185 11.45478 3.454125 -0.7019854     5.417236 0.02 
1 1 1 -21 21 9  o 12.93508 1.951956  24.42992       6.834865 15.05922      -25.7  10.96632       18.88479 26.45934       7.331914 10.49669 4.216252 13.45480 2.012123 -2.958115      4.671768 0.03 
1 1 1 -21 21 10 o 25.36230 1.590587  91.74947       11.21410 33.74815      -153.8 100.7377       26.06391 89.70758       12.42274 25.44612 3.780867 25.00911 1.789735 0.4370079      4.183074 0.12 
1 1 1 -21 21 11 o 15.38760 1.861308  34.37535       7.839592 10.94724      -6.1   28.72219       44.19616 34.55900       7.965914 14.85876 6.255144 15.42085 1.888266 -0.5620947     6.533940 0.02 
1 1 1 -21 21 12 o 29.27868 1.349694  121.7675       11.01102 2.562234      -72.7  115.4862       28.08639 122.9082       11.96918 27.02094 3.827349 29.37344 1.463080 -2.352505      4.097464 0.01 
1 1 1 -21 21 13 o 12.17593 2.137087  22.11213       7.004965 19.65714      154.2  60.84965       26.01566 19.08410       7.273596 18.58153 4.930371 11.21045 2.395020 7.371085       5.481302 0.04 
1 1 1 -21 21 14 o 15.34743 1.829517  34.43359       7.690544 12.98479      6.2    5.598080       25.56648 37.30232       8.064026 10.49259 4.589678 15.97760 1.840026 -5.485013      4.944779 0.03 
1 1 1 -21 21 15 o 15.08977 3.600193  37.55498       14.96553 23.25387      -106.5 24.25732       27.28927 43.27426       17.89678 12.54941 5.058688 15.94315 4.019477 -3.393732      6.461155 0.06 
1 1 1 -21 21 16 o 8.999258 2.661161  12.59477       7.158373 11.50084      117.3  34.28111       25.25147 10.69970       7.464592 13.63332 5.027050 8.415833 2.754970 5.217484       5.732459 0.02 
1 1 1 -21 21 17 o 16.71844 1.890671  41.43105       8.676468 6.852306      168.1  -11.43711      23.25281 49.98255       9.351893 8.344720 3.919451 18.40416 1.843541 -10.05944      4.331367 0.02 
1 1 1 -21 21 18 o 14.53071 1.971124  31.77327       7.796087 5.650827      -107.3 18.92550       21.47118 33.72432       8.367126 10.90929 4.454106 14.92857 2.061005 -4.019277      4.907831 0.02 
1 1 1 -21 21 19 o 11.01375 2.622913  19.70624       7.954906 10.63158      99.6   9.542871       24.56423 20.89698       8.408001 9.868380 4.398740 11.30592 2.699237 -1.437536      5.160891 0.02 
1 1 1 -21 21 20 o 15.21146 2.418506  36.85300       9.934772 2.061528      132.9  35.32162       20.98728 37.29525       11.27845 12.73508 4.600271 15.01004 2.792145 -2.274962      5.381316 0.01 
1 1 1 -21 21 21 o 8.336771 3.164442  11.18635       10.15571 12.25285      -71.7  80.55199       38.31320 5.944226       10.53246 15.32567 6.054613 7.343894 3.070065 7.981771       6.788492 0.02 
1 1 1 -21 21 22 o 9.188305 3.173754  15.36580       9.900337 7.664071      109.6  22.75334       18.78703 12.52548       11.64911 10.28797 4.179105 8.562492 3.351898 1.725482       5.357251 0.02 
1 1 1 -21 21 23 o 12.43689 4.093206  35.63171       16.46874 2.382581      15.1   14.67620       31.43282 43.56071       19.33498 9.329519 4.433927 13.22470 4.437603 -3.895185      6.273119 0.01 
1 1 1 -21 21 24 o 10.35977 3.378134  22.15791       11.22865 4.116207      -59.9  39.35984       13.43808 -17.63817      20.43942 13.94652 3.464316 6.510882 3.203290 7.435638       4.718320 0.01 
1 1 1 -21 21 25 o 11.90304 3.467695  30.59765       12.23268 11.66703      141.5  39.77198       14.30258 5.603118       23.60748 13.31856 3.707692 7.886441 3.774108 5.432124       5.290640 0.04 
1 1 1 -21 21 26 o 8.656337 4.034002  20.37671       23.84002 8.125584      -51.2  0.000000       0.000000 20.37671       23.84002 ?        ?        8.656337 4.034002 ?              ?        0.02 
1 1 1 -21 22 1  o 16.76012 2.421557  41.43308       11.01084 17.75983      -150.1 61.68402       16.66112 25.73030       14.67134 20.24392 3.039560 12.83442 3.813448 7.409498       4.876608 0.03 
1 1 1 -21 22 2  o 26.36714 2.286841  101.0373       16.68009 11.85254      -10.0  137.5762       48.80514 96.20489       17.74886 27.54671 6.454866 25.62300 2.511529 1.923708       6.926260 0.03 
1 1 1 -21 22 3  o 8.988908 3.172886  10.93023       9.926023 7.462049      88.2   16.31408       15.82372 7.437314       12.74548 10.92963 3.987752 8.782197 3.484946 2.147433       5.295943 0.01 
1 1 1 -21 22 4  o 13.61641 2.827686  28.14397       10.40517 12.86259      -103.1 22.85143       17.00675 31.31043       13.15457 12.27970 4.161901 14.19144 3.368479 -1.911736      5.354257 0.02 
1 1 1 -21 22 5  o 8.046802 3.194241  6.031552       10.71133 14.98844      -7.8   0.4831960      16.15409 10.38506       14.30935 8.491259 3.682054 9.599723 3.727201 -1.108464      5.239232 0.01 
1 1 1 -21 22 6  o 7.089787 3.123224  -1.858308      12.03009 19.91418      143.4  -10.91744      15.39711 12.33870       19.27500 7.033275 3.265496 10.70047 4.272650 -3.667194      5.377639 0.01 
1 1 1 -21 22 7  o 7.602015 2.970988  5.815968       9.139420 17.52716      -134.0 14.65728       17.10589 2.283843       10.81198 10.73335 4.099061 7.364176 3.096610 3.369174       5.137246 0.01 
1 1 1 -21 22 8  o 25.31691 1.380625  91.08369       9.728602 12.16311      -20.8  82.12142       22.08947 93.24043       10.83613 22.98154 3.554938 25.56879 1.523799 -2.587257      3.867757 0.04 
1 1 1 -21 22 9  o 13.66610 1.931644  27.34704       7.169962 9.265570      -82.9  31.93052       21.90504 26.79705       7.587956 13.93433 4.723376 13.47690 2.082269 0.4574308      5.161989 0.02 
1 1 1 -21 22 10 o 46.42691 1.405237  306.4638       18.20665 13.83648      130.7  255.5977       30.87133 333.5912       22.54472 41.44780 2.680265 48.26406 1.674436 -6.816257      3.160310 0.09 
1 1 1 -21 22 11 o 39.12864 1.251838  217.1823       13.66767 10.58113      88.6   263.7646       30.93529 205.8840       15.23528 42.04839 2.646688 38.00420 1.437446 4.044193       3.011845 0.06 
1 1 1 -21 22 12 o 6.712147 2.435037  5.753789       5.888432 12.86292      -79.7  -1.341196      44.44232 5.880569       5.940809 12.14346 5.606419 6.763577 2.446941 5.379880       6.117144 0.01 
1 1 1 -21 22 13 f 23.97081 1.445306  82.35710       9.634548 11.55252      -34.4  95.98349       26.68282 80.31419       10.33156 23.91541 4.143443 23.61475 1.574929 0.3006592      4.432665 0.05 
1 1 1 -21 22 14 o 12.46941 2.523484  24.04343       8.489247 2.265757      -41.4  10.26047       26.17100 25.66421       8.974516 10.80801 4.686638 12.86392 2.586806 -2.055915      5.353143 0.00 
1 1 1 -21 22 15 o 6.711233 2.525607  5.535539       6.437102 17.66398      87.4   -0.5013719     23.43181 6.028329       6.694677 9.297265 4.207122 6.908155 2.580634 2.389110       4.935539 0.02 
1 1 1 -21 22 16 o 9.083596 3.162859  12.80505       9.841486 13.93565      -61.7  7.736839       20.24987 14.37235       11.26083 9.531169 4.127775 9.552958 3.378815 -0.2178860E-01 5.334315 0.02 
1 1 1 -21 22 17 o 12.75813 2.550604  25.86802       8.773599 18.54523      91.5   11.64457       20.92731 28.90108       9.663887 9.882530 4.237180 13.42992 2.669589 -3.547393      5.008034 0.05 
1 1 1 -21 22 18 o 6.119314 2.513272  3.202172       6.887171 5.491045      -150.6 -20.96873      23.42301 5.489665       7.205700 7.473443 3.621841 6.746358 2.637608 0.7270846      4.480481 0.01 
1 1 1 -21 22 19 o 7.612896 2.926968  8.273775       8.761407 13.36513      -85.1  18.46209       19.91741 5.829332       9.756000 10.19664 4.238999 7.258688 2.987310 2.937949       5.185859 0.02 
1 1 1 -21 22 20 o 8.500556 3.099017  12.08556       9.553774 3.721028      142.6  5.310649       18.20435 14.66081       11.22361 8.342228 3.747458 9.135965 3.354416 -0.7937374     5.029468 0.01 
1 1 1 -21 22 21 o 7.080561 2.925699  6.145660       9.407795 15.98227      -0.9   -0.5038826     17.14063 9.012408       11.25449 7.466143 3.459190 7.858335 3.218500 -0.3921919     4.724906 0.03 
1 1 1 -21 22 22 o 12.08154 5.115758  49.93918       29.84354 4.477092      154.7  49.93918       29.84354 0.000000       0.000000 12.08154 5.115758 ?        ?        ?              ?        0.02 
1 1 1 -21 22 23 o 9.354294 3.786841  19.36594       15.36499 0.3581588     8.0    28.93226       31.04058 16.26127       17.68337 9.849677 4.594428 8.889304 3.853540 0.9603729      5.996544 0.00 
1 1 1 -21 22 24 o 11.88211 3.315648  29.30791       11.42320 3.060823      158.9  33.22143       13.64690 20.14755       20.87885 12.06931 3.698214 8.969526 4.022544 3.099786       5.464215 0.01 
1 1 1 -21 22 25 o 9.573473 4.302859  31.22392       24.03615 5.600459      -93.3  0.000000       0.000000 31.22392       24.03615 ?        ?        9.573473 4.302859 ?              ?        0.02 
1 1 1 -21 23 1  o 30.46993 1.652267  132.7919       14.01311 26.57125      -58.8  143.7895       21.22522 124.2945       18.65727 31.28455 2.447827 29.15418 2.309385 2.130369       3.365281 0.09 
1 1 1 -21 23 2  o 27.15893 1.741855  105.8417       13.14740 2.206923      97.8   112.2039       19.86875 100.8859       17.53553 27.52260 2.615255 26.19224 2.423754 1.330368       3.565690 0.01 
1 1 1 -21 23 3  o 9.443376 3.280668  12.66420       10.58523 4.029115      52.9   22.13744       15.39914 4.178467       14.57443 11.94067 3.959229 8.576072 3.600051 3.364600       5.351249 0.00 
1 1 1 -21 23 4  o 18.12876 2.717954  49.44043       13.34262 13.46403      154.0  41.17356       45.92546 50.20254       13.94408 15.87936 6.502356 18.21715 2.831604 -2.337794      7.092152 0.03 
1 1 1 -21 23 5  o 11.10474 3.016478  19.11312       9.599416 13.53266      -71.4  5.632484       15.44164 27.60431       12.25527 8.959097 3.729135 13.23794 3.319862 -4.278847      4.992788 0.02 
1 1 1 -21 23 6  o 7.536648 2.931672  5.980737       8.865758 9.574753      -130.4 16.59736       15.29726 0.6109846      10.87922 10.77800 3.922606 7.070583 3.043630 3.707418       4.964930 0.01 
1 1 1 -21 23 7  o 9.950312 2.246900  14.95790       6.098169 5.894517      52.5   19.15449       19.10810 14.48200       6.434653 11.56409 4.351502 9.760762 2.381085 1.803327       4.960357 0.01 
1 1 1 -21 23 8  o 14.88647 3.336561  35.15396       13.53306 13.80182      59.4   32.45718       19.34998 37.73607       18.93407 13.90090 4.425831 14.95910 4.301236 -1.058201      6.171597 0.03 
1 1 1 -21 23 9  o 21.51950 1.466599  66.30722       8.764986 10.34499      -133.2 80.14490       21.67151 63.60101       9.583816 22.44096 3.576448 21.00754 1.646008 1.433424       3.937045 0.03 
1 1 1 -21 23 10 o 12.98109 2.028321  25.03298       7.115752 10.06724      125.6  14.33755       21.11704 26.40298       7.557757 10.88721 4.427661 13.31064 2.101969 -2.423434      4.901271 0.02 
1 1 1 -21 23 11 o 12.68233 2.069969  24.04127       7.081793 17.22098      -45.1  -5.022245      21.06687 27.74391       7.519378 8.668984 3.948857 13.65794 2.032371 -4.988951      4.441171 0.04 
1 1 1 -21 23 12 o 20.33354 1.587357  59.82270       8.946342 3.662697      96.3   23.93194       22.02405 66.91515       9.790469 12.10960 4.644535 21.48531 1.643463 -9.375710      4.926731 0.01 
1 1 1 -21 23 13 o 15.10239 2.177725  34.37324       8.923641 13.97260      39.9   47.64072       23.39109 32.11338       9.653755 15.81040 4.841196 14.43655 2.482945 1.373853       5.440790 0.04 
1 1 1 -21 23 14 o 6.740298 2.549846  5.613762       6.580711 2.066433      159.5  7.890963       39.98616 5.550368       6.671682 11.47829 5.305912 6.743898 2.563663 4.734394       5.892798 0.00 
1 1 1 -21 23 15 o 14.73542 1.990374  32.71447       7.984894 18.60739      165.0  19.36903       21.17758 34.92611       8.621180 10.94391 4.440163 15.17890 2.088176 -4.234994      4.906682 0.05 
1 1 1 -21 23 16 o 10.73899 2.462767  18.43208       7.231476 12.73456      -4.5   18.62550       25.35807 18.41495       7.544768 10.86954 4.662362 10.68522 2.560722 0.1843214      5.319296 0.03 
1 1 1 -21 23 17 o 11.70365 2.444883  22.01459       7.736293 3.602395      17.8   43.71638       22.44028 19.08736       8.241546 14.08618 4.780674 10.70996 2.742626 3.376220       5.511519 0.01 
1 1 1 -21 23 18 o 11.92112 3.690772  27.08541       13.54956 2.895691      67.7   42.43398       24.08170 19.97567       16.39003 13.30470 4.908641 10.30119 3.991901 3.003503       6.326929 0.01 
1 1 1 -21 23 19 o 15.29487 2.555544  38.48480       10.53542 4.961683      37.0   -16.88002      19.09723 62.70632       12.63147 6.704998 3.254330 19.82053 2.325173 -13.11553      3.999637 0.02 
1 1 1 -21 23 20 o 6.557565 2.823688  3.398483       9.369390 6.194315      63.8   -2.749899      16.77191 6.187665       11.29641 7.184674 3.359816 7.358155 3.132784 -0.1734810     4.593767 0.01 
1 1 1 -21 23 21 o 8.533195 4.075659  3.993224       27.24427 8.331608      -148.5 3.993224       27.24427 0.000000       0.000000 8.533195 4.075659 ?        ?        ?              ?        0.02 
1 1 1 -21 23 22 o 12.59863 4.066833  37.82299       16.29723 5.617888      10.8   19.21178       30.33397 45.37495       19.32287 9.239792 4.380963 13.14354 4.436346 -3.903746      6.234902 0.02 
1 1 1 -21 23 23 o 7.651229 3.431430  8.666154       15.19461 4.217693      -108.7 2.469268       29.46909 10.91023       17.73368 8.027320 3.928158 8.028459 3.643724 -0.1138687E-02 5.357905 0.01 
1 1 1 -21 23 24 o 5.265569 2.648280  -31.26212      17.51622 4.777430      161.2  0.000000       0.000000 -31.26212      17.51622 ?        ?        5.265569 2.648280 ?              ?        0.01 
1 1 1 -21 24 1  o 25.47410 2.001149  94.55563       14.12833 6.205165      32.8   83.03898       18.60382 110.2481       21.71626 23.33290 2.917374 26.90782 2.936245 -3.574928      4.139155 0.02 
1 1 1 -21 24 2  o 11.32673 3.084560  20.19111       10.02274 2.250627      35.3   25.92105       15.32128 15.90472       13.25152 12.59970 3.928515 10.36052 3.665241 2.239182       5.372822 0.00 
1 1 1 -21 24 3  o 23.96470 1.814571  83.15682       12.05917 13.14044      -155.6 75.46531       18.38528 88.96449       15.97590 22.13236 3.054615 24.49986 2.363240 -2.367498      3.862070 0.04 
1 1 1 -21 24 4  o 24.49904 1.774057  86.79967       12.06078 16.20032      103.5  82.42090       18.99377 89.75806       15.61219 23.15904 3.006369 24.63945 2.294254 -1.480412      3.781779 0.05 
1 1 1 -21 24 5  o 15.55815 2.835008  37.36611       11.86930 23.65225      -82.0  43.78988       36.80339 36.62041       12.53931 15.33689 5.971076 15.29451 3.041557 0.4238892E-01  6.701106 0.05 
1 1 1 -21 24 6  f 19.56232 1.602755  55.18958       8.683146 27.67503      28.0   25.28469       20.21227 61.95774       9.615670 12.47338 4.513337 20.70433 1.676625 -8.230951      4.814694 0.08 
1 1 1 -21 24 7  o 32.04532 1.304425  146.2556       11.65429 26.94392      135.6  127.1779       22.96538 152.8727       13.52526 28.82272 2.890841 32.67105 1.485627 -3.848324      3.250238 0.12 
1 1 1 -21 24 8  o 4.581115 2.014656  -0.9448491     4.985957 14.59701      -134.9 -5.642407      16.76958 -0.4893152     5.222114 7.708581 3.515917 4.790854 2.085317 2.917727       4.087813 0.01 
1 1 1 -21 24 9  o 24.24995 2.301782  87.88166       15.40829 10.95406      2.2    71.82037       20.89146 107.0398       22.81683 20.86257 3.720665 26.03095 3.204868 -5.168381      4.910654 0.04 
1 1 1 -21 24 10 o 14.14999 1.904403  29.68759       7.337830 7.812970      37.5   43.35410       18.88165 27.25640       7.963807 15.64331 4.222619 13.42273 2.199710 2.220578       4.761222 0.02 
1 1 1 -21 24 11 o 23.54798 1.631837  80.58469       10.66956 10.14028      -28.3  57.41693       20.65766 89.01363       12.46021 18.00299 4.186443 24.63780 1.823058 -6.634806      4.566164 0.04 
1 1 1 -21 24 12 o 20.91912 1.589649  63.70643       9.221289 13.76703      97.0   34.72554       21.79451 70.02568       10.17710 13.45757 4.705389 21.88819 1.676963 -8.430619      4.995287 0.05 
1 1 1 -21 24 13 o 32.00220 1.345595  147.4271       12.00424 7.961551      -169.8 79.93575       24.05701 169.8035       13.85201 20.93182 4.258707 34.26780 1.450102 -13.33598      4.498820 0.05 
1 1 1 -21 24 14 o 10.50888 2.463728  17.63136       7.107217 8.918519      -112.8 20.34265       20.21127 17.24879       7.592102 10.88200 4.364986 10.31808 2.627086 0.5639248      5.094574 0.02 
1 1 1 -21 24 15 o 19.12319 1.871186  54.95486       9.869622 15.57175      -42.0  0.000000       0.000000 54.95486       9.869622 ?        ?        19.12319 1.871186 ?              ?        0.06 
1 1 1 -21 24 16 o 19.46218 2.037282  58.00776       10.91386 7.900938      -155.5 49.49703       20.48994 61.37872       12.89538 15.37297 4.490639 19.71160 2.390323 -4.338631      5.087188 0.03 
1 1 1 -21 24 17 o 15.38871 2.556389  38.63738       10.60559 11.21813      36.2   14.12618       19.90278 48.35733       12.53324 9.537458 4.111219 17.09573 2.714640 -7.558273      4.926600 0.04 
1 1 1 -21 24 18 o 8.945679 3.103392  14.15490       9.470580 3.492231      50.0   8.521696       18.18810 16.25038       11.09307 8.571836 3.805032 9.408906 3.350986 -0.8370705     5.070244 0.01 
1 1 1 -21 24 19 o 8.574798 3.372024  12.97465       11.83522 12.77710      150.6  24.73595       18.20299 4.361801       15.57716 10.45006 4.158915 7.670610 3.454369 2.779449       5.406407 0.03 
1 1 1 -21 24 20 o 7.136787 3.225867  2.884109       13.73059 5.909746      -56.1  1.655918       26.26827 3.345829       16.10602 8.306943 3.976894 7.502338 3.430900 0.8046050      5.252310 0.01 
1 1 1 -21 24 21 o 5.642762 2.733263  -11.24363      13.29665 12.22952      -79.6  -27.76733      26.46519 -5.664229      15.37854 6.799619 3.395776 6.456625 3.077807 0.3429937      4.583033 0.01 
1 1 1 -21 24 22 o 10.57941 3.926404  28.39019       15.44903 8.623548      108.8  6.107285       28.71386 37.46870       18.32792 8.168425 3.970568 11.54812 4.278353 -3.379694      5.836927 0.03 
1 1 1 -21 24 23 o 8.206374 3.708394  14.17967       18.13206 3.562623      -129.9 0.000000       0.000000 14.17967       18.13206 ?        ?        8.206374 3.708394 ?              ?        0.01 
1 1 1 -21 25 1  o 11.13656 3.528975  20.01445       12.31468 15.33993      172.0  9.926741       14.21386 50.37841       24.66010 9.225092 3.673861 16.49001 4.954609 -7.264919      6.168096 0.02 
1 1 1 -21 25 2  o 19.32412 2.144404  55.43276       11.38288 6.641819      -125.4 54.53616       16.63171 56.22282       15.61226 18.42973 3.353538 18.92004 3.057715 -0.4903069     4.538264 0.02 
1 1 1 -21 25 3  o 24.68755 1.791814  88.70564       12.27483 8.302253      -163.0 104.1960       19.00296 77.61485       16.07947 26.18163 2.633587 22.59630 2.593950 3.585323       3.696533 0.03 
1 1 1 -21 25 4  o 6.866262 2.872446  2.788665       9.230062 11.37534      41.0   2.442532       16.59856 2.943609       11.10542 8.531528 3.715594 7.388267 3.124215 1.143260       4.854519 0.01 
1 1 1 -21 25 5  o 18.33842 1.628858  48.81823       8.258836 3.589323      -5.3   52.69407       18.05817 47.79312       9.287012 17.74646 3.759190 18.03707 1.869988 -0.2906055     4.198615 0.01 
1 1 1 -21 25 6  o 25.82028 1.423086  95.73759       10.22633 17.43293      110.4  42.08975       19.86904 115.0703       11.92745 15.28703 4.409433 28.26334 1.516021 -12.97631      4.662769 0.07 
1 1 1 -21 25 7  o 21.19647 2.352135  67.86932       13.69531 11.92733      -73.9  96.63184       42.14262 64.47306       14.48132 20.26996 6.539438 20.49801 2.586076 -0.2280540     7.032215 0.04 
1 1 1 -21 25 8  o 14.50340 1.867447  31.19497       7.391666 8.719728      -83.2  21.50465       18.24553 33.09766       8.084840 11.38842 4.259083 14.88708 1.993886 -3.498668      4.702698 0.02 
1 1 1 -21 25 9  f 12.46828 2.148373  23.67270       7.213777 6.901332      18.8   -4.219330      17.78204 29.16729       7.892396 7.895660 3.608582 13.89239 2.098771 -5.996728      4.174530 0.01 
1 1 1 -21 25 10 o 5.079587 2.230346  -0.6529796     6.088688 11.19678      100.7  18.26519       17.22196 -3.355377      6.509051 10.63356 4.099664 4.776772 2.183187 5.856792       4.644733 0.01 
1 1 1 -21 25 11 o 15.09136 4.388566  43.72357       19.60819 13.83613      -167.5 43.72357       19.60819 0.000000       0.000000 15.09136 4.388566 ?        ?        ?              ?        0.04 
1 1 1 -21 25 12 o 8.977364 2.663210  13.02425       7.160093 10.55668      -22.3  3.893249       17.49777 14.86069       7.847154 8.492919 3.752925 9.527427 2.777892 -1.034508      4.669168 0.02 
1 1 1 -21 25 13 o 6.931009 2.681402  6.080081       7.385854 6.724984      -69.6  -8.129678      19.97331 8.330935       7.949327 7.713439 3.625963 7.600076 2.817276 0.1133623      4.591803 0.01 
1 1 1 -21 25 14 o 7.584555 2.766826  8.596881       7.617113 9.392406      -125.6 -8.016122      17.42470 12.52153       8.469188 7.185019 3.380423 8.720448 2.937035 -1.535430      4.478106 0.01 
1 1 1 -21 25 15 o 9.818259 2.776272  16.34559       7.953506 9.591990      93.9   -5.880313      17.83553 21.86250       8.885956 7.351822 3.446590 11.34627 2.816323 -3.994451      4.450916 0.02 
1 1 1 -21 25 16 o 5.938046 2.643977  -0.1296527     8.850215 3.161444      -109.5 2.786155       17.09571 -1.197184      10.34423 7.911844 3.585547 6.181949 2.796565 1.729896       4.547188 0.00 
1 1 1 -21 25 17 o 5.413037 2.535500  -5.406859      9.617450 3.101094      3.2    -28.24476      25.97085 -1.777244      10.35353 7.084680 3.508674 6.046896 2.759781 1.037784       4.463987 0.00 
1 1 1 -21 25 18 o 13.82219 3.563416  37.86480       13.84890 5.426158      -134.7 23.54214       18.96272 54.23605       20.27354 10.16911 4.172760 15.14046 4.478794 -4.971354      6.121398 0.02 
1 1 1 -21 25 19 o 10.26436 3.764411  23.22190       14.12849 2.856762      -51.1  41.21176       27.40281 16.70814       16.48910 11.27899 4.842489 9.061969 3.818108 2.217020       6.166656 0.01 
1 1 1 -21 25 20 o 13.18582 3.922982  40.05674       15.51823 3.656940      -1.9   15.90415       28.28747 50.45480       18.56045 8.882710 4.217156 14.20205 4.305225 -5.319340      6.026556 0.01 
1 1 1 -21 25 21 o 7.673583 3.513616  7.797387       16.96227 7.959461      128.4  0.000000       0.000000 7.797387       16.96227 ?        ?        7.673583 3.513616 ?              ?        0.02 
1 1 1 -21 26 1  o 9.710870 3.245655  14.86569       10.34431 9.695253      -159.4 8.010137       13.90876 23.35136       15.47428 8.739837 3.578562 11.72298 3.969987 -2.983148      5.344801 0.01 
1 1 1 -21 26 2  o 12.07145 3.339449  24.17716       11.64275 11.86152      29.1   8.463879       18.32560 34.81255       15.07654 9.480585 4.011348 14.25485 3.739654 -4.774267      5.484152 0.02 
1 1 1 -21 26 3  o 16.44131 2.998651  43.18247       13.26704 2.716711      -71.6  33.17202       15.88723 66.24818       24.11597 13.76898 3.933974 18.96251 4.599658 -5.193535      6.052520 0.01 
1 1 1 -21 26 4  o 16.07818 1.930141  38.40847       8.497221 20.07725      16.8   24.35321       16.68431 43.33091       9.873688 11.85599 4.118761 16.98517 2.127167 -5.129175      4.635626 0.05 
1 1 1 -21 26 5  o 7.034171 2.655941  6.225593       7.131866 24.89118      -177.5 5.863117       14.99611 6.331540       8.107416 8.538812 3.621480 7.268126 2.810003 1.270685       4.583801 0.02 
1 1 1 -21 26 6  o 4.473358 2.064652  -3.972444      6.020749 11.11469      -29.1  -7.715936      15.66754 -3.323854      6.521496 7.086147 3.291415 4.793531 2.188725 2.292616       3.952711 0.01 
1 1 1 -21 26 7  o 9.213322 2.681243  13.55179       7.316754 10.64887      -36.4  34.00912       16.98739 8.892169       8.107322 13.62038 4.116596 7.878386 2.857354 5.741997       5.011071 0.02 
1 1 1 -21 26 8  o 10.80929 2.918687  19.21751       9.019217 12.89550      124.1  62.94437       29.92259 14.84780       9.459144 16.71318 5.518151 9.543751 3.099739 7.169426       6.329169 0.02 
1 1 1 -21 26 9  o 16.81534 1.886814  42.30751       8.711594 7.101764      -32.5  20.14346       17.47328 49.63924       10.04970 10.80259 4.138539 18.14558 2.016314 -7.342993      4.603589 0.02 
1 1 1 -21 26 10 o 16.34800 1.925626  40.25101       8.626710 6.142517      -137.1 24.20907       17.53924 45.37030       9.908027 11.40573 4.192379 17.25486 2.098339 -5.849127      4.688183 0.02 
1 1 1 -21 26 11 o 18.85176 1.956138  53.71378       10.15338 5.860798      149.1  56.51513       18.06194 52.41957       12.27676 17.67820 3.771932 18.22530 2.474893 -0.5471001     4.511382 0.02 
1 1 1 -21 26 12 o 7.766284 3.370855  4.461909       13.56498 17.29224      -70.5  31.75864       21.13644 -14.65519      17.68836 12.20404 4.579964 6.737765 3.235599 5.466270       5.607599 0.03 
1 1 1 -21 26 13 o 7.465284 2.802897  8.197466       7.918262 9.082481      109.7  -3.834084      16.97610 11.54292       8.951690 7.377064 3.426394 8.409393 3.008538 -1.032330      4.559767 0.01 
1 1 1 -21 26 14 o 9.783613 3.130337  17.10319       9.670583 5.375688      -148.9 5.103385       16.84238 23.00511       11.81172 8.147486 3.636289 11.06237 3.449377 -2.914886      5.012066 0.01 
1 1 1 -21 26 15 o 9.412263 3.152603  16.05066       9.758995 5.319945      -143.8 11.81651       17.96598 17.82290       11.62328 8.911809 3.873592 9.732428 3.433619 -0.8206186     5.176336 0.01 
1 1 1 -21 26 16 o 4.396924 2.148360  -12.79631      8.716187 3.390956      101.5  -13.74053      16.68803 -12.44209      10.22114 6.334749 3.066922 4.901609 2.379453 1.433140       3.881728 0.00 
1 1 1 -21 26 17 o 8.812875 3.465678  14.65795       12.50187 9.639080      -55.6  12.53959       17.91246 16.66995       17.45697 8.690973 3.820453 9.180527 3.901035 -0.4895535     5.460214 0.02 
1 1 1 -21 26 18 o 6.570660 3.034939  -0.5059133     13.04496 2.358963      149.6  1.456161       27.40884 -1.080520      14.83263 8.204948 3.962154 6.803897 3.174457 1.401052       5.076992 0.00 
1 1 1 -21 26 19 o 8.517914 3.542108  14.70182       13.91248 5.661097      43.6   36.87669       27.62358 7.165269       16.10407 10.34594 4.634334 7.658895 3.474524 2.687040       5.792181 0.01 
1 1 1 -21 26 20 o 9.371552 3.899582  22.32463       16.87780 2.472417      65.1   0.000000       0.000000 22.32463       16.87780 ?        ?        9.371552 3.899582 ?              ?        0.01 
1 1 1 -21 27 1  o 9.728553 3.305613  15.23818       10.72918 3.279525      -84.4  19.56172       14.88627 10.56425       15.47772 10.80256 3.877903 9.266228 3.782288 1.536335       5.416995 0.00 
1 1 1 -21 27 2  o 7.630890 2.843992  7.919947       8.121441 12.01466      70.3   -14.25036      14.55612 17.94102       9.786266 6.230020 2.976559 10.42241 3.118816 -4.192388      4.311255 0.01 
1 1 1 -21 27 3  o 17.54852 2.418835  47.59528       11.54415 2.716370      164.6  38.82925       16.19000 56.66191       16.46527 14.73591 3.879821 18.44963 3.316153 -3.713726      5.103909 0.01 
1 1 1 -21 27 4  f 25.65480 2.230012  99.94205       15.82540 7.630058      22.0   103.7972       19.33783 92.12489       27.53684 25.64047 2.741940 21.97326 4.631708 3.667212       5.382467 0.03 
1 1 1 -21 27 5  o 7.855136 2.850067  8.998676       8.067103 7.554752      -128.1 12.41518       15.70651 7.774447       9.401993 9.446738 3.827088 7.759963 3.018892 1.686775       4.874454 0.01 
1 1 1 -21 27 6  f 11.93884 2.788450  23.33602       9.132011 11.39891      -109.8 -6.745502      15.73199 38.62291       11.21485 7.076550 3.290774 15.53323 2.681033 -8.456677      4.244659 0.02 
1 1 1 -21 27 7  o 9.864463 2.843853  16.11659       8.266687 10.48822      32.1   2.832138       16.96029 20.25602       9.467433 8.254133 3.668589 10.96428 3.002825 -2.710142      4.740833 0.02 
1 1 1 -21 27 8  o 12.42271 2.415782  24.54577       8.082661 11.25460      -154.3 -8.086170      16.65530 34.59824       9.244162 7.085983 3.324715 14.88134 2.297259 -7.795354      4.041180 0.03 
1 1 1 -21 27 9  o 4.065692 1.970880  -10.05842      6.947996 8.223524      119.7  -14.13966      15.47365 -9.027758      7.775973 6.311887 3.029827 4.500146 2.156901 1.811740       3.719149 0.00 
1 1 1 -21 27 10 o 18.37424 2.122500  52.17326       10.69596 13.07579      -12.3  0.000000       0.000000 52.17326       10.69596 ?        ?        18.37424 2.122500 ?              ?        0.05 
1 1 1 -21 27 11 o 10.16406 2.827096  17.65491       8.319375 6.884250      164.3  12.64236       16.72827 19.30206       9.589342 9.171937 3.853960 10.47566 3.075398 -1.303727      4.930627 0.01 
1 1 1 -21 27 12 o 10.44090 2.807135  18.76557       8.364668 3.099710      172.1  26.37246       17.37276 16.46991       9.543739 11.20740 4.162897 9.631083 3.112414 1.576314       5.197772 0.01 
1 1 1 -21 27 13 f 11.37901 3.161437  23.59985       10.40993 5.724514      1.0    2.606587       17.64790 34.80209       12.89156 7.915256 3.608887 13.67295 3.391265 -5.757696      4.952247 0.01 
1 1 1 -21 27 14 o 8.532533 3.375983  12.40887       11.92824 7.332956      149.2  22.15488       16.91212 2.761455       16.82637 10.22433 4.027781 7.726697 3.523290 2.497632       5.351317 0.01 
1 1 1 -21 27 15 o 10.59459 3.560996  22.92327       12.45021 6.841276      -9.2   36.82026       18.17222 10.62950       17.09190 12.38436 4.298711 8.470797 3.727500 3.913564       5.689743 0.02 
1 1 1 -21 27 16 o 5.494874 2.551657  -3.341342      9.407300 4.864745      -161.7 12.98944       17.96112 -9.514778      11.04316 8.625771 3.807371 5.303451 2.549340 3.322320       4.582053 0.01 
1 1 1 -21 27 17 o 5.513077 2.666195  -10.81677      12.52525 2.430009      15.7   -31.30031      27.12041 -5.263188      14.12149 6.765272 3.387393 6.285141 2.982687 0.4801307      4.513408 0.00 
1 1 1 -21 27 18 o 7.837800 3.483387  9.560059       15.28932 1.874865      -141.7 0.000000       0.000000 9.560059       15.28932 ?        ?        7.837800 3.483387 ?              ?        0.00 
1 1 1 -21 28 1  o 6.035531 2.629570  0.4189821      8.320305 7.207605      -168.5 -0.8651649     14.47574 1.052523       10.16765 7.426781 3.338517 6.666249 2.905577 0.7605319      4.425842 0.01 
1 1 1 -21 28 2  o 13.30445 2.869079  29.07643       10.35071 8.301016      -1.8   11.02863       26.86057 32.22379       11.21699 10.26709 4.586535 13.95387 2.968528 -3.686779      5.463374 0.02 
1 1 1 -21 28 3  o 10.67521 2.887356  18.97166       8.817684 16.09143      176.4  2.009267       14.92671 28.06374       10.92829 7.812743 3.458643 12.89970 3.075721 -5.086960      4.628420 0.03 
1 1 1 -21 28 4  f 8.943284 2.988228  13.05030       8.768574 10.06286      -56.2  6.446582       15.53881 16.13564       10.62125 8.453085 3.638105 9.760808 3.289097 -1.307723      4.904484 0.01 
1 1 1 -21 28 5  f 7.825499 2.905757  8.977962       8.463094 3.319132      163.4  -7.381336      15.74865 15.62050       10.03525 6.954707 3.253393 9.606844 3.196477 -2.652137      4.560925 0.00 
1 1 1 -21 28 6  o 7.801213 3.323718  5.479961       12.73075 7.699981      -80.6  7.990517       16.05508 1.227950       20.89415 8.650311 3.710128 8.568905 3.914512 0.8140659E-01  5.393372 0.01 
1 1 1 -21 28 7  o 15.62525 2.124246  37.78041       9.033552 3.628337      94.4   37.61058       16.96329 37.84764       10.67281 13.79031 4.101263 15.29720 2.589512 -1.506889      4.850353 0.01 
1 1 1 -21 28 8  o 8.970377 2.949428  13.57980       8.551628 10.23482      79.3   13.37568       20.31200 13.62378       9.427911 9.588189 4.143271 8.977703 3.097280 0.6104860      5.172991 0.02 
1 1 1 -21 28 9  o 6.356441 2.672850  3.251794       8.055244 6.821509      -89.0  -4.281198      16.31987 5.678154       9.262122 7.190542 3.346457 7.098439 2.914898 0.9210253E-01  4.437951 0.01 
1 1 1 -21 28 10 f 5.032211 2.329064  -4.012756      7.740021 4.378213      -81.8  -19.37592      16.34144 0.4306053      8.788322 6.030201 2.945363 6.016141 2.659023 0.1406002E-01  3.968068 0.00 
1 1 1 -21 28 11 o 5.249722 2.423882  -3.632705      8.309296 14.24224      35.8   28.66490       27.48302 -6.882101      8.717270 10.88996 4.761158 4.990447 2.360952 5.899512       5.314389 0.01 
1 1 1 -21 28 12 o 10.18430 3.233426  19.50532       10.33407 10.02905      -179.1 0.1482431      17.90849 29.16870       12.65330 7.614139 3.530554 12.19618 3.519091 -4.582041      4.984859 0.02 
1 1 1 -21 28 13 o 5.499788 2.559402  -4.063483      9.543343 5.336127      -22.4  -17.54263      17.94138 1.255079       11.26994 6.285017 3.073326 6.577412 2.952110 -0.2923956     4.261489 0.01 
1 1 1 -21 28 14 o 8.295575 3.172093  12.39008       10.25245 5.835158      178.8  15.87187       18.71305 10.89669       12.25551 9.046883 3.942526 8.094787 3.341487 0.9520960      5.168080 0.01 
1 1 1 -21 28 15 o 4.010378 2.006267  -21.00963      9.418515 7.875266      79.6   -36.72448      17.33966 -14.43259      11.21762 5.193491 2.615012 4.948297 2.421891 0.2451944      3.564245 0.01 
1 1 1 -21 29 3  o 12.18822 2.978002  25.23230       10.05308 10.23854      82.8   23.03961       16.52743 26.52000       12.66557 11.01947 4.066326 12.07923 3.531208 -1.059760      5.385577 0.02 
1 1 1 -21 29 4  o 6.699883 2.807751  3.787286       8.842399 15.63247      -98.5  -20.12925      17.20562 12.37130       10.30781 6.272289 3.054454 8.738148 3.213591 -2.465859      4.433605 0.02 
1 1 1 -21 29 5  o 6.245820 2.681914  2.051690       8.407251 5.517099      38.7   11.08777       16.57139 -1.080217      9.756036 8.999781 3.811523 6.113305 2.745013 2.886476       4.697106 0.01 
1 1 1 -21 29 6  o 13.75156 2.557355  30.92995       9.463941 7.524717      103.7  13.76164       17.24961 38.32335       11.31977 9.351539 3.920469 15.15291 2.776082 -5.801372      4.803822 0.02 
1 1 1 -21 29 7  o 7.798903 3.264760  7.320805       11.93536 5.583598      -106.7 20.56768       22.18658 1.926000       14.15864 10.30779 4.389572 7.404388 3.317194 2.903399       5.502011 0.01 
1 1 1 -21 29 8  o 5.684411 2.525826  -0.2122195     8.034631 4.434686      114.6  6.537023       16.70619 -2.243058      9.164054 8.252811 3.655950 5.715590 2.603890 2.537221       4.488454 0.00 
1 1 1 -21 29 9  o 6.071549 2.608275  2.271856       7.958743 8.650204      -4.8   -1.109741      16.83596 3.244994       9.031595 7.420005 3.434494 6.504984 2.786195 0.9150209      4.422514 0.01 
1 1 1 -21 29 10 o 4.881784 2.293706  -5.462501      7.975067 5.373156      -98.5  -29.22980      16.31125 2.004045       9.142336 5.420419 2.700491 6.284326 2.746833 -0.8639073     3.851979 0.00 
1 1 1 -21 29 11 o 10.79334 3.285171  22.39058       10.79230 6.360521      90.3   -7.300688      18.35851 38.06992       13.34096 7.025599 3.352851 14.07360 3.425653 -7.048001      4.793403 0.02 
1 1 1 -21 29 12 o 8.158978 3.295832  11.27392       11.61061 3.671713      106.9  18.65314       18.55989 6.529333       14.88228 9.441652 4.017564 7.748790 3.440671 1.692863       5.289522 0.01 
1 1 1 -20 0  1  o 208.4477 3.405948  6087.538       198.2369 23.82947      0.0    6087.538       198.2369 6087.538       198.2369 208.4477 3.405948 208.4477 3.405948 0.000000       0.000000 0.14 
1 1 1 -20 0  2  f 130.9317 2.486671  2400.103       90.89092 103.4363      180.0  2400.103       90.89092 2400.103       90.89092 130.9317 2.486671 130.9317 2.486671 0.000000       0.000000 0.38 
1 1 1 -20 0  3  o 17.47559 6.864261  58.95306       32.11570 52.12730      0.0    58.95306       32.11570 58.95306       32.11570 17.47559 6.864261 17.47559 6.864261 0.000000       0.000000 0.03 
1 1 1 -20 0  4  o 31.69859 2.370654  142.8526       20.71884 4.272519      0.0    142.8526       20.71884 142.8526       20.71884 31.69859 2.370654 31.69859 2.370654 0.000000       0.000000 0.00 
1 1 1 -20 0  5  o 119.9054 2.333584  2012.840       78.10910 39.17365      0.0    2012.840       78.10910 2012.840       78.10910 119.9054 2.333584 119.9054 2.333584 0.000000       0.000000 0.15 
1 1 1 -20 0  6  o 44.57682 1.939410  279.3682       24.04973 7.027473      180.0  279.3682       24.04973 279.3682       24.04973 44.57682 1.939410 44.57682 1.939410 0.000000       0.000000 0.01 
1 1 1 -20 0  7  o 99.57258 2.114703  1388.201       58.77026 38.11028      0.0    1388.201       58.77026 1388.201       58.77026 99.57258 2.114703 99.57258 2.114703 0.000000       0.000000 0.13 
1 1 1 -20 0  8  o 163.1481 3.926586  3737.322       178.7473 40.80433      180.0  3737.322       178.7473 3737.322       178.7473 163.1481 3.926586 163.1481 3.926586 0.000000       0.000000 0.24 
1 1 1 -20 0  9  o 24.75470 2.401968  88.10645       16.22936 49.85002      180.0  88.10645       16.22936 88.10645       16.22936 24.75470 2.401968 24.75470 2.401968 0.000000       0.000000 0.05 
1 1 1 -20 0  10 o 100.6807 2.100807  1419.426       59.03592 12.71642      180.0  1419.426       59.03592 1419.426       59.03592 100.6807 2.100807 100.6807 2.100807 0.000000       0.000000 0.05 
1 1 1 -20 0  11 o 157.7248 2.718832  3485.108       119.7298 14.35031      180.0  3485.108       119.7298 3485.108       119.7298 157.7248 2.718832 157.7248 2.718832 0.000000       0.000000 0.09 
1 1 1 -20 0  12 o 36.42175 1.955053  187.1084       19.76257 35.26577      0.0    187.1084       19.76257 187.1084       19.76257 36.42175 1.955053 36.42175 1.955053 0.000000       0.000000 0.06 
1 1 1 -20 0  13 o 122.4853 2.308891  2101.510       78.94962 53.13519      0.0    2101.510       78.94962 2101.510       78.94962 122.4853 2.308891 122.4853 2.308891 0.000000       0.000000 0.29 
1 1 1 -20 0  14 o 161.9878 3.926098  3691.489       177.4506 22.63215      0.0    3691.489       177.4506 3691.489       177.4506 161.9878 3.926098 161.9878 3.926098 0.000000       0.000000 0.17 
1 1 1 -20 0  15 o 27.60696 2.295615  108.8692       17.41462 51.74994      180.0  108.8692       17.41462 108.8692       17.41462 27.60696 2.295615 27.60696 2.295615 0.000000       0.000000 0.07 
1 1 1 -20 0  16 o 28.38762 2.261235  114.9467       17.66474 78.45738      0.0    114.9467       17.66474 114.9467       17.66474 28.38762 2.261235 28.38762 2.261235 0.000000       0.000000 0.11 
1 1 1 -20 0  17 o 27.49306 3.293058  110.5728       24.33599 49.54232      180.0  110.5728       24.33599 110.5728       24.33599 27.49306 3.293058 27.49306 3.293058 0.000000       0.000000 0.07 
1 1 1 -20 0  18 o 13.61240 4.227029  32.57088       14.08157 45.01144      180.0  32.57088       14.08157 32.57088       14.08157 13.61240 4.227029 13.61240 4.227029 0.000000       0.000000 0.04 
1 1 1 -20 0  19 f 36.45854 2.884293  190.1508       28.94453 21.72063      0.0    190.1508       28.94453 190.1508       28.94453 36.45854 2.884293 36.45854 2.884293 0.000000       0.000000 0.05 
1 1 1 -20 0  20 o 79.37583 1.973744  884.5438       43.71021 18.69329      180.0  884.5438       43.71021 884.5438       43.71021 79.37583 1.973744 79.37583 1.973744 0.000000       0.000000 0.10 
1 1 1 -20 0  21 o 18.07510 1.999523  47.46538       9.782406 27.08840      180.0  47.46538       9.782406 47.46538       9.782406 18.07510 1.999523 18.07510 1.999523 0.000000       0.000000 0.04 
1 1 1 -20 0  22 o 6.885056 3.350618  9.874083       7.570249 11.65893      0.0    9.874083       7.570249 9.874083       7.570249 6.885056 3.350618 6.885056 3.350618 0.000000       0.000000 0.01 
1 1 1 -20 0  23 o 16.31455 2.332412  39.69376       10.00288 29.06669      180.0  39.69376       10.00288 39.69376       10.00288 16.31455 2.332412 16.31455 2.332412 0.000000       0.000000 0.05 
1 1 1 -20 0  24 o 39.77195 1.745862  223.6349       19.31452 24.53374      0.0    223.6349       19.31452 223.6349       19.31452 39.77195 1.745862 39.77195 1.745862 0.000000       0.000000 0.11 
1 1 1 -20 0  25 o 45.49758 1.626080  292.2624       20.61006 6.265308      0.0    292.2624       20.61006 292.2624       20.61006 45.49758 1.626080 45.49758 1.626080 0.000000       0.000000 0.04 
1 1 1 -20 0  26 o 10.63858 3.665644  21.14331       9.807078 4.977268      180.0  21.14331       9.807078 21.14331       9.807078 10.63858 3.665644 10.63858 3.665644 0.000000       0.000000 0.01 
1 1 1 -20 0  27 o 13.83759 3.191367  31.53716       10.73847 7.616053      0.0    31.53716       10.73847 31.53716       10.73847 13.83759 3.191367 13.83759 3.191367 0.000000       0.000000 0.02 
1 1 1 -20 0  28 o 3.742165 2.616488  -9.223372      10.12230 10.06890      180.0  -9.223372      10.12230 -9.223372      10.12230 3.742165 2.616488 3.742165 2.616488 0.000000       0.000000 0.01 
1 1 1 -20 0  29 o 6.585406 3.682362  9.467482       10.14160 8.315457      180.0  9.467482       10.14160 9.467482       10.14160 6.585406 3.682362 6.585406 3.682362 0.000000       0.000000 0.01 
1 1 1 -20 0  30 o 5.333701 3.351337  3.661967       10.44014 16.98290      0.0    3.661967       10.44014 3.661967       10.44014 5.333701 3.351337 5.333701 3.351337 0.000000       0.000000 0.02 
1 1 1 -20 0  31 o 6.383662 3.764143  9.088055       11.46043 6.199496      180.0  9.088055       11.46043 9.088055       11.46043 6.383662 3.764143 6.383662 3.764143 0.000000       0.000000 0.01 
1 1 1 -20 0  32 o 13.77755 4.105982  37.33854       13.75589 16.48758      0.0    37.33854       13.75589 37.33854       13.75589 13.77755 4.105982 13.77755 4.105982 0.000000       0.000000 0.05 
1 1 1 -20 0  33 o 3.782724 2.666984  -9.623396      11.19794 8.424491      180.0  -9.623396      11.19794 -9.623396      11.19794 3.782724 2.666984 3.782724 2.666984 0.000000       0.000000 0.01 
1 1 1 -20 0  34 o 8.113234 4.273454  18.97622       12.87042 2.466491      0.0    18.97622       12.87042 18.97622       12.87042 8.113234 4.273454 8.113234 4.273454 0.000000       0.000000 0.01 
1 1 1 -20 1  1  o 142.1154 2.601779  2828.407       103.3052 72.93053      10.7   2828.407       103.3052 0.000000       0.000000 142.1154 2.601779 ?        ?        ?              ?        0.29 
1 1 1 -20 1  2  o 69.46945 1.681639  674.8700       32.63904 88.37788      89.6   667.6060       38.92157 692.0825       59.91333 69.04931 2.019701 70.19933 3.062144 -1.150024      3.668231 0.18 
1 1 1 -20 1  3  o 172.8134 2.996749  4185.888       144.6901 58.78117      -63.5  4151.731       203.9763 4220.481       205.2752 171.8174 4.249146 173.2363 4.241179 -1.418915      6.003569 0.30 
1 1 1 -20 1  4  o 43.17638 1.985937  261.3593       23.89229 51.90918      -95.1  0.000000       0.000000 261.3593       23.89229 ?        ?        43.17638 1.985937 ?              ?        0.07 
1 1 1 -20 1  5  o 94.68103 1.730577  1253.760       45.77884 100.8513      130.5  1258.696       82.61993 1251.573       54.99244 94.69106 3.127240 94.57378 2.081236 0.1172791      3.756484 0.31 
1 1 1 -20 1  6  o 121.7785 1.653784  2073.963       56.26783 89.23016      3.4    2055.766       79.28378 2092.428       79.86890 121.1759 2.341840 122.2521 2.338356 -1.076134      3.309399 0.35 
1 1 1 -20 1  7  o 118.1571 1.855074  1953.117       61.23954 70.03094      -112.3 1976.560       105.8589 1941.325       75.07779 118.6532 3.196192 117.7563 2.282005 0.8968887      3.927236 0.28 
1 1 1 -20 1  8  o 179.2766 2.115201  4498.674       105.9464 8.064760      109.7  4416.639       147.5810 4585.911       152.1869 177.4633 2.976536 180.8235 3.012393 -3.360229      4.234888 0.05 
1 1 1 -20 1  9  o 58.54169 1.320637  479.1424       21.60029 26.54125      6.1    513.5311       31.38540 448.1959       29.77318 60.55371 1.857334 56.56441 1.886598 3.989304       2.647440 0.06 
1 1 1 -20 1  10 o 84.73871 1.603173  1004.382       37.95535 32.59679      -17.5  1011.232       46.99090 991.5266       64.37798 84.99878 1.978747 84.04681 2.745291 0.9519730      3.384089 0.11 
1 1 1 -20 1  11 o 40.69436 1.340507  231.8109       15.22023 22.91175      -18.6  220.7613       21.51554 242.8793       21.53378 39.66561 1.947408 41.61767 1.856634 -1.952065      2.690629 0.04 
1 1 1 -20 1  12 o 90.40784 1.414946  1143.121       35.74018 22.18198      -116.1 1163.506       51.27282 1123.855       49.84588 91.15675 2.013202 89.59228 1.991351 1.564476       2.831689 0.09 
1 1 1 -20 1  13 o 44.36546 1.533452  275.6935       18.97897 13.91184      -43.2  266.2784       23.25363 294.4788       32.84647 43.56754 1.915046 45.74591 2.580417 -2.178368      3.213402 0.03 
1 1 1 -20 1  14 o 30.97166 1.463279  134.4982       12.62619 56.86071      135.2  151.6683       18.34910 119.0568       17.40088 32.84336 2.009277 29.06749 2.158052 3.775867       2.948624 0.08 
1 1 1 -20 1  15 o 15.59413 2.722820  35.14506       11.43149 66.54618      16.3   50.11105       20.34315 28.23832       13.81980 18.47149 4.053434 13.88704 3.549025 4.584448       5.387569 0.05 
1 1 1 -20 1  16 o 60.92874 1.495562  519.6105       25.45877 5.938044      20.1   554.2007       45.20502 503.5430       30.80940 62.74983 2.584005 59.92086 1.842514 2.828972       3.173632 0.02 
1 1 1 -20 1  17 o 40.27912 1.571894  227.5339       17.65548 0.7278014     -51.9  225.5379       30.89524 228.5018       21.51459 39.93441 2.786551 40.32669 1.915015 -0.3922882     3.381146 0.00 
1 1 1 -20 1  18 o 56.86494 1.517241  453.2064       24.08363 4.661005      -114.9 468.7306       29.69785 423.3849       41.16098 57.78687 1.841789 54.76458 2.698451 3.022289       3.267082 0.02 
1 1 1 -20 1  19 o 29.20381 1.571578  119.8776       12.77567 51.77730      77.1   130.8993       18.38865 109.5935       17.76265 30.43823 2.176686 27.81686 2.306251 2.621368       3.171239 0.10 
1 1 1 -20 1  20 o 20.25325 2.466128  58.69388       13.66738 13.33027      -111.9 56.06522       16.46869 64.51034       24.49743 19.65308 3.102071 20.80851 4.353820 -1.155434      5.345895 0.02 
1 1 1 -20 1  21 o 54.07659 1.117075  409.5518       16.87728 28.09810      -68.9  432.3798       26.38998 393.7535       21.95382 55.44343 1.705670 52.95096 1.485439 2.492474       2.261822 0.11 
1 1 1 -20 1  22 o 50.26897 1.064664  354.0637       14.95283 20.35235      50.0   363.9492       21.46856 344.7499       20.83850 50.86652 1.512316 49.50638 1.508347 1.360142       2.135933 0.09 
1 1 1 -20 1  23 o 14.51015 1.684081  30.07791       6.700584 16.46437      -5.1   23.56651       9.202345 37.42605       9.775741 12.60723 2.694312 16.08812 2.235159 -3.480890      3.500750 0.02 
1 1 1 -20 1  24 o 32.11932 1.188127  145.1615       10.64366 46.25142      -119.4 153.0705       15.26590 137.6799       14.84762 32.87067 1.667725 31.15820 1.712168 1.712475       2.390152 0.16 
1 1 1 -20 1  25 o 39.32338 1.217058  217.8951       13.35518 14.69678      124.9  211.9672       19.56753 223.0647       18.27301 38.57874 1.820556 39.64381 1.653401 -1.065067      2.459301 0.07 
1 1 1 -20 1  26 o 31.93416 1.250428  144.1623       11.13486 21.61801      25.4   144.6813       15.82018 143.6528       15.67496 31.79701 1.788000 31.68779 1.777659 0.1092243      2.521312 0.09 
1 1 1 -20 1  27 o 13.34946 2.010412  26.27600       7.265796 5.339693      74.4   36.08112       10.32477 16.65623       10.22671 15.50562 2.465783 10.39108 3.204609 5.114538       4.043465 0.01 
1 1 1 -20 1  28 o 24.53255 1.405572  86.24429       9.593676 27.37329      -145.4 94.32603       13.61924 78.28420       13.51636 25.38047 1.935215 22.99920 2.127579 2.381268       2.876047 0.11 
1 1 1 -20 1  29 o 23.97232 1.594318  83.55147       10.61747 17.43034      25.5   84.19992       13.27808 82.40168       17.68098 23.79098 2.016597 22.89062 2.824478 0.9003563      3.470496 0.08 
1 1 1 -20 1  30 o 28.16441 1.484978  115.5468       11.64379 9.680004      -142.5 118.9472       16.48669 112.1627       16.44698 27.98961 2.124127 27.10854 2.190180 0.8810730      3.051033 0.05 
1 1 1 -20 1  31 o 7.506968 2.870207  8.192350       8.393229 4.041165      -60.1  13.59454       11.47589 1.979041       12.30731 8.973384 3.373213 7.101715 3.142374 1.871669       4.610106 0.01 
1 1 1 -20 1  32 o 12.29377 2.790327  26.28540       9.363934 12.99844      60.4   37.07858       13.23787 15.47678       13.24734 13.98882 3.416920 9.143017 3.575825 4.845802       4.945894 0.04 
1 1 1 -20 1  33 o 5.853433 2.596799  1.082736       8.458779 8.769904      -179.2 0.1524563E-01  11.98406 2.142588       11.94110 6.465536 2.957788 6.715279 3.024273 -0.2497430     4.230217 0.01 
1 1 1 -20 1  34 o 7.425280 3.279020  7.900742       13.33695 5.682663      -57.6  0.000000       0.000000 7.900742       13.33695 ?        ?        7.425280 3.279020 ?              ?        0.01 
1 1 1 -20 2  1  o 146.3846 2.179833  2998.755       89.15168 6.234630      160.9  3019.710       108.9314 2956.247       155.1490 146.8323 2.655343 145.0255 3.832432 1.806808       4.662444 0.03 
1 1 1 -20 2  2  o 95.30941 1.780631  1270.469       47.41551 64.90982      102.8  1250.354       56.86339 1316.370       85.89893 94.52618 2.153128 96.83969 3.179161 -2.313507      3.839665 0.18 
1 1 1 -20 2  3  o 114.9321 1.908693  1847.818       61.28981 75.57325      -80.8  1855.866       110.0227 1844.196       73.80147 114.9563 3.429451 114.7837 2.301303 0.1725388      4.130028 0.26 
1 1 1 -20 2  4  o 135.6773 1.777237  2574.679       67.36951 20.00523      102.7  2602.169       96.83260 2548.889       93.78998 136.3131 2.542572 134.9174 2.488155 1.395615       3.557470 0.09 
1 1 1 -20 2  5  o 170.1150 2.888675  4055.968       137.2942 46.62816      -58.8  0.000000       0.000000 4055.968       137.2942 ?        ?        170.1150 2.888675 ?              ?        0.26 
1 1 1 -20 2  6  o 80.45628 1.957407  905.6906       43.99993 36.10041      175.2  0.000000       0.000000 905.6906       43.99993 ?        ?        80.45628 1.957407 ?              ?        0.10 
1 1 1 -20 2  7  o 122.0415 1.650855  2083.046       56.28948 50.47953      35.0   2125.765       81.20020 2043.526       78.10091 123.2123 2.358805 120.8109 2.313872 2.401489       3.304235 0.21 
1 1 1 -20 2  8  o 116.7993 1.609003  1907.934       52.50588 20.11440      -36.2  1891.424       74.24397 1924.452       74.26510 116.2245 2.286401 117.2372 2.267298 -1.012627      3.219980 0.09 
1 1 1 -20 2  9  o 61.86321 1.318623  535.0592       22.79102 34.58788      12.1   538.6336       32.81624 531.7288       31.67670 62.01353 1.896279 61.61897 1.842055 0.3945656      2.643679 0.08 
1 1 1 -20 2  10 o 115.8296 1.588759  1876.596       51.41483 54.11522      91.3   1865.423       72.79185 1887.720       72.63150 115.4097 2.257509 116.0998 2.239147 -0.6901093     3.179642 0.25 
1 1 1 -20 2  11 o 18.89483 2.231866  50.69716       11.55494 36.23153      176.8  55.90812       14.56902 41.86106       18.97150 19.78527 2.706454 16.90134 4.067120 2.883926       4.885321 0.03 
1 1 1 -20 2  12 o 60.59951 1.511001  513.6810       25.58260 46.35487      -72.8  518.0948       31.61684 505.3119       43.53674 60.81003 1.863138 59.96988 2.604646 0.8401489      3.202415 0.12 
1 1 1 -20 2  13 o 50.77340 1.301803  360.7497       18.45160 44.35314      -12.0  350.6359       26.36143 370.4639       25.83552 50.00770 1.890182 51.41263 1.801391 -1.404934      2.611092 0.10 
1 1 1 -20 2  14 f 116.1567 1.832231  1889.246       59.46139 62.50203      -110.9 1913.539       104.6038 1877.649       72.27397 116.5740 3.214768 115.7334 2.235180 0.8406677      3.915452 0.33 
1 1 1 -20 2  15 o 103.1671 1.494305  1489.446       43.07162 42.89982      79.3   1448.600       60.01867 1532.818       61.84744 101.6536 2.113259 104.5662 2.116994 -2.912567      2.991242 0.21 
1 1 1 -20 2  16 o 59.87783 1.494902  501.8540       25.00861 26.11571      -77.9  522.3084       44.13442 492.1802       30.35168 60.90905 2.599469 59.23981 1.836043 1.669247       3.182498 0.08 
1 1 1 -20 2  17 o 28.81607 1.799199  116.8175       14.41293 8.910126      -64.8  110.5537       25.56912 119.7346       17.44929 27.78164 3.362522 29.13071 2.159309 -1.349064      3.996145 0.01 
1 1 1 -20 2  18 o 63.52016 1.314669  564.7564       23.33130 14.18642      103.9  571.7167       33.21985 557.9811       32.77551 63.81982 1.865080 63.04824 1.862696 0.7715721      2.635936 0.05 
1 1 1 -20 2  19 o 32.50526 1.753239  148.6434       15.86337 14.81351      -88.4  161.2345       19.54034 124.3037       27.16799 33.81134 2.078563 29.42141 3.365580 4.389933       3.955699 0.03 
1 1 1 -20 2  20 o 29.65240 1.308105  123.4138       10.81044 8.965618      -145.7 104.6533       19.17297 132.1578       13.08951 27.10729 2.561981 30.66050 1.532897 -3.553207      2.985552 0.02 
1 1 1 -20 2  21 o 17.89889 1.845501  45.53954       9.096774 32.38510      -12.2  48.13274       9.858144 30.67010       23.60609 18.38904 1.948387 14.73427 4.902523 3.654771       5.275504 0.04 
1 1 1 -20 2  22 o 30.44848 1.218628  130.2380       10.34593 4.140925      -87.7  142.4867       14.04474 115.7054       15.29819 31.79049 1.586280 28.57357 1.927585 3.216921       2.496371 0.01 
1 1 1 -20 2  23 o 37.88799 1.126525  201.5750       11.91162 13.80222      91.1   209.0759       16.98995 194.3238       16.70481 38.49087 1.583258 37.09799 1.615559 1.392876       2.262020 0.05 
1 1 1 -20 2  24 o 38.91347 1.145353  212.8944       12.43877 12.60768      170.9  210.7397       17.64313 215.0238       17.53947 38.58667 1.640285 38.98568 1.613766 -0.3990135     2.301038 0.06 
1 1 1 -20 2  25 o 39.46384 1.388433  220.0568       15.28473 5.578939      -64.8  235.2311       28.73846 214.0713       18.04926 40.26079 2.568269 38.82531 1.667814 1.435482       3.062288 0.03 
1 1 1 -20 2  26 o 25.25928 1.357047  90.49570       9.541777 10.91932      113.3  70.08917       13.52257 110.7314       13.46583 21.92665 2.238756 27.81774 1.741344 -5.891083      2.836249 0.04 
1 1 1 -20 2  27 o 18.01503 1.625990  46.74525       8.095965 7.922403      -82.4  45.60442       11.48356 47.87262       11.41559 17.48378 2.415332 17.95788 2.330156 -0.4741039     3.356107 0.02 
1 1 1 -20 2  28 o 18.16614 1.668969  47.95515       8.376153 18.19733      -4.7   56.34238       11.63052 38.91726       12.07322 19.45142 2.177436 15.78389 2.842295 3.667522       3.580484 0.05 
1 1 1 -20 2  29 o 16.86760 1.862160  42.17439       8.629779 14.72968      178.2  47.10721       12.30901 37.40583       12.10232 17.38184 2.615630 15.24593 2.947854 2.135903       3.940986 0.05 
1 1 1 -20 2  30 o 18.06743 2.204222  50.21687       10.89654 4.735737      -116.2 35.75415       12.69806 90.61621       21.22265 14.46901 3.223699 23.02789 3.400834 -8.558880      4.685926 0.02 
1 1 1 -20 2  31 o 15.52191 2.263579  38.14653       9.527552 5.540145      68.7   54.39274       13.84506 23.53233       13.13125 18.00760 2.846356 11.09172 3.655207 6.915876       4.632740 0.02 
1 1 1 -20 2  32 o 5.742053 2.558729  -0.5208760E-03 8.305591 14.36977      -142.2 -6.642672      11.52378 7.179551       11.98133 5.786647 2.730658 7.617215 3.234093 -1.830568      4.232712 0.02 
1 1 1 -20 2  33 o 17.47204 3.116419  56.68687       14.65478 11.61413      61.6   0.000000       0.000000 56.68687       14.65478 ?        ?        17.47204 3.116419 ?              ?        0.05 
1 1 1 -20 2  34 o 6.779691 2.853688  6.466654       9.196675 6.442161      -109.9 21.07509       13.28810 -6.964150      12.74125 9.529600 3.619126 5.772645 2.765245 3.756955       4.554630 0.01 
1 1 1 -20 3  1  o 47.70277 1.637823  318.5822       21.79600 23.89234      -99.5  308.4196       27.50695 335.7288       35.72963 46.90079 2.104550 48.88940 2.625420 -1.988613      3.364812 0.03 
1 1 1 -20 3  2  o 149.5820 1.895751  3129.907       79.22665 50.08404      -77.9  3175.320       113.2400 3086.365       110.8839 150.5589 2.692047 148.4378 2.673703 2.121124       3.794180 0.22 
1 1 1 -20 3  3  o 108.6167 1.861735  1650.253       56.49699 38.67451      70.9   1565.016       98.89411 1691.550       68.83582 105.5642 3.357342 109.9346 2.241142 -4.370392      4.036640 0.13 
1 1 1 -20 3  4  o 40.82717 1.993652  233.7674       22.67224 84.40482      146.8  0.000000       0.000000 233.7674       22.67224 ?        ?        40.82717 1.993652 ?              ?        0.11 
1 1 1 -20 3  5  f 59.11602 1.366681  488.5598       22.57269 98.78259      -17.5  495.0578       33.10334 482.9127       30.85982 59.44923 1.995864 58.72349 1.883357 0.7257385      2.744177 0.19 
1 1 1 -20 3  6  o 68.62946 1.364533  658.4742       26.16407 4.469306      109.0  678.3950       38.28447 641.0165       35.83959 69.60281 1.970709 67.66261 1.897722 1.940201       2.735881 0.01 
1 1 1 -20 3  7  o 67.20194 1.580774  631.5602       29.67990 59.30878      121.9  625.4333       55.25737 634.0446       35.18639 66.71838 2.971839 67.29332 1.873332 -0.5749435     3.513004 0.14 
1 1 1 -20 3  8  o 234.4273 2.624545  7701.188       171.8989 64.87659      -13.1  7860.952       248.6094 7554.837       237.9446 236.4563 3.763187 231.8417 3.673445 4.614655       5.258876 0.50 
1 1 1 -20 3  9  o 138.1814 1.766742  2671.355       68.20770 54.11700      -166.9 2659.047       96.65779 2683.563       96.26393 137.7573 2.511375 138.3945 2.489625 -0.6372070     3.536274 0.28 
1 1 1 -20 3  10 o 71.78630 1.347938  720.5557       27.03474 27.81097      123.0  735.9655       38.94563 706.2245       37.55792 72.48949 1.924674 71.01153 1.894742 1.477966       2.700818 0.08 
1 1 1 -20 3  11 o 25.49714 1.687293  91.35386       11.95206 31.57917      -160.7 99.10193       17.64236 84.78130       16.24902 26.48440 2.410663 24.47977 2.406885 2.004627       3.406523 0.03 
1 1 1 -20 3  12 o 92.67739 2.037992  1202.808       52.77001 46.76089      -124.5 1220.693       76.65916 1186.700       72.75031 93.19313 2.947922 91.90593 2.836617 1.287201       4.091043 0.19 
1 1 1 -20 3  13 o 61.60505 1.504290  530.9479       25.89159 33.35833      146.4  506.8397       45.97193 542.1476       31.33370 60.02528 2.748538 62.20534 1.804815 -2.180061      3.288133 0.09 
1 1 1 -20 3  14 o 62.30618 1.302799  542.9648       22.67875 91.08298      17.7   542.9069       32.51690 543.0198       31.64603 62.23462 1.872235 62.24674 1.821626 -0.1211929E-01 2.612199 0.26 
1 1 1 -20 3  15 o 70.97081 1.520010  704.9323       30.13958 66.64326      -90.4  677.1867       51.52554 719.3634       37.16011 69.37679 2.663206 71.63683 1.858218 -2.260048      3.247405 0.23 
1 1 1 -20 3  16 o 56.98256 1.303587  454.2919       20.75357 31.79137      115.4  446.6727       29.44053 461.8181       29.26027 56.42603 1.870061 57.38114 1.827479 -0.9551125     2.614729 0.09 
1 1 1 -20 3  17 o 13.36903 2.719687  26.05294       9.812334 26.37149      -48.3  35.39451       14.08204 17.23696       13.68016 15.53944 3.342810 11.29095 3.731257 4.248489       5.009657 0.02 
1 1 1 -20 3  18 o 35.50847 1.657069  177.0850       16.39396 21.37925      -162.9 165.7828       28.83942 182.4809       19.92671 34.12988 3.056744 36.00461 1.988643 -1.874729      3.646695 0.04 
1 1 1 -20 3  19 o 40.27860 1.173202  227.2630       13.18848 47.02115      5.3    231.6289       22.52344 224.9851       16.26922 40.55933 1.993728 40.04612 1.456530 0.5132141      2.469096 0.12 
1 1 1 -20 3  20 o 31.44341 1.385381  138.8334       12.14065 24.56479      -103.5 140.2437       19.63173 137.9600       15.44911 31.47131 2.247507 31.29233 1.774345 0.1789856      2.863492 0.05 
1 1 1 -20 3  21 o 51.98739 1.126752  378.5887       16.36580 20.69139      92.8   376.6366       21.57636 381.2333       25.11377 51.77846 1.493042 52.04398 1.729554 -0.2655258     2.284849 0.08 
1 1 1 -20 3  22 o 23.19136 1.653340  76.08143       10.64244 16.95318      136.0  82.63022       11.71740 45.22217       25.43568 24.15650 1.747970 17.17974 4.999053 6.976757       5.295840 0.04 
1 1 1 -20 3  23 o 41.46435 1.110476  241.3808       12.85297 17.26188      86.2   256.0264       18.55312 227.8659       17.82258 42.60189 1.561394 40.17999 1.590776 2.421902       2.229018 0.07 
1 1 1 -20 3  24 o 38.93557 1.558385  214.3501       16.91819 35.42638      151.1  169.4494       56.09488 218.8431       17.74446 31.61713 6.565212 39.32363 1.618556 -7.706501      6.761785 0.16 
1 1 1 -20 3  25 o 43.46697 1.161104  266.0670       14.08810 20.81334      -82.9  280.0199       20.39038 253.3224       19.48744 44.41484 1.646032 42.23812 1.654551 2.176720       2.333873 0.12 
1 1 1 -20 3  26 o 31.22903 1.259608  137.9691       10.96763 3.751206      -34.4  146.8286       15.83660 129.8033       15.20388 32.02152 1.777116 30.08526 1.817270 1.936258       2.541773 0.02 
1 1 1 -20 3  27 f 6.911523 2.543270  5.909577       6.457608 10.50659      -79.5  3.904321       8.738560 8.322053       9.584876 7.026247 2.851648 8.200324 3.082750 -1.174078      4.199434 0.01 
1 1 1 -20 3  28 o 33.03389 1.271014  155.6089       11.70874 15.70397      130.0  164.5920       16.54330 146.5924       16.57405 33.66087 1.765251 31.68007 1.881010 1.980804       2.579595 0.09 
1 1 1 -20 3  29 o 39.84153 1.336741  227.8802       14.85862 2.348707      -15.5  251.1440       21.38011 206.1472       20.66468 41.31726 1.856858 37.28584 1.990909 4.031422       2.722433 0.02 
1 1 1 -20 3  30 o 22.54415 1.685910  75.16070       10.54199 4.642025      -30.5  60.71370       14.57919 90.99149       15.26145 19.37603 2.772025 24.28352 2.275956 -4.907495      3.586656 0.02 
1 1 1 -20 3  31 o 9.462282 3.257235  15.92251       10.42484 11.16489      152.0  13.34585       12.34045 22.34372       19.48096 8.925469 3.462434 10.53204 4.263855 -1.606567      5.492624 0.02 
1 1 1 -20 3  32 o 10.01419 3.666230  20.26405       13.39200 14.74477      -34.8  0.000000       0.000000 20.26405       13.39200 ?        ?        10.01419 3.666230 ?              ?        0.03 
1 1 1 -20 3  33 o 8.440783 3.029607  13.28815       9.085446 14.17653      44.8   9.394428       12.79090 17.25313       12.90742 7.803208 3.328281 9.139847 3.542322 -1.336638      4.860607 0.03 
1 1 1 -20 3  34 o 4.148036 2.036596  -12.06800      8.126356 17.95166      -130.5 -20.20530      11.93585 -5.036858      11.09497 4.682983 2.329325 5.591049 2.650529 -0.9080653     3.528606 0.01 
1 1 1 -20 4  1  o 74.20486 1.445928  769.8417       29.97712 42.85308      14.0   768.6061       42.50431 771.0646       42.28463 74.08596 2.055446 74.20566 2.041491 -0.1196976     2.896989 0.09 
1 1 1 -20 4  2  o 51.11331 1.441695  365.5497       20.56763 67.44218      37.4   383.0807       29.68611 349.3656       28.52279 52.28480 2.036095 49.92633 2.049159 2.358471       2.888725 0.10 
1 1 1 -20 4  3  o 76.52522 1.901649  819.2338       40.65797 67.42319      172.1  822.8984       57.04556 815.4504       57.96355 76.59727 2.669698 76.24298 2.725483 0.3542862      3.815173 0.16 
1 1 1 -20 4  4  o 60.73889 1.627698  516.2814       27.59687 40.23973      -4.2   496.5272       52.83736 523.6917       32.36172 59.41223 3.194882 61.15427 1.896353 -1.742043      3.715296 0.08 
1 1 1 -20 4  5  o 113.7338 1.869576  1809.618       59.40781 11.87610      94.9   1782.724       106.2251 1821.859       71.66289 112.6517 3.378856 114.0811 2.248379 -1.429482      4.058556 0.05 
1 1 1 -20 4  6  o 51.17936 1.602814  366.6667       22.89038 33.92288      142.1  392.4474       45.77634 358.0708       26.43239 52.80268 3.116810 50.55583 1.874594 2.246853       3.637115 0.06 
1 1 1 -20 4  7  o 65.50892 1.573560  600.1514       28.80013 78.66911      -94.3  610.5375       55.03244 596.2341       33.79782 65.91078 2.996324 65.25448 1.855704 0.6563034      3.524429 0.19 
1 1 1 -20 4  8  o 70.09048 1.571233  687.0679       30.76880 57.30422      -175.2 690.9367       57.29934 685.5002       36.47351 70.12695 2.930977 69.96905 1.867451 0.1578979      3.475342 0.15 
1 1 1 -20 4  9  o 53.22535 1.988342  397.0691       29.51591 10.20388      -44.5  405.2426       45.04601 390.9197       39.07212 53.65608 3.017029 52.74134 2.660171 0.9147415      4.022310 0.02 
1 1 1 -20 4  10 o 67.53163 1.550247  637.8840       29.24954 51.42155      -7.9   638.9923       54.54862 637.4367       34.65238 67.42257 2.902593 67.46567 1.840116 -0.4309845E-01 3.436724 0.14 
1 1 1 -20 4  11 o 6.063837 2.771559  -7.173637      10.49179 41.29848      61.0   1.603592       23.07180 -9.461905      11.78030 10.68874 4.510641 6.262270 2.889494 4.426468       5.356777 0.01 
1 1 1 -20 4  12 o 51.61149 1.306600  372.7384       18.82568 29.20160      -176.6 395.9554       27.88949 353.3055       25.51566 53.14881 1.881142 50.20658 1.822033 2.942230       2.618874 0.07 
1 1 1 -20 4  13 o 42.50837 1.564249  253.1770       18.54599 37.24902      -124.2 257.1658       23.34582 246.3539       30.53384 42.80664 1.957212 41.81656 2.626769 0.9900856      3.275759 0.07 
1 1 1 -20 4  14 o 30.39095 1.694646  129.6978       14.33213 40.71403      175.0  126.4235       25.02635 131.2957       17.48295 29.82889 3.045655 30.54045 2.061006 -0.7115631     3.677466 0.06 
1 1 1 -20 4  15 o 30.66573 1.480164  131.9111       12.64415 46.37615      12.3   127.0073       18.22754 136.4595       17.55449 30.01415 2.188701 31.13585 2.029032 -1.121704      2.984524 0.07 
1 1 1 -20 4  16 o 49.87934 1.318264  348.3576       18.35494 37.85987      -133.5 337.1660       25.96081 359.5439       25.95480 49.00965 1.899542 50.61986 1.838264 -1.610203      2.643383 0.10 
1 1 1 -20 4  17 o 22.10098 1.815210  68.92411       11.10985 18.61109      -74.9  70.80309       15.99087 67.17085       15.44666 22.28422 2.618304 21.70052 2.599391 0.5837002      3.689491 0.02 
1 1 1 -20 4  18 o 56.33124 1.319003  444.2263       20.75898 72.05593      47.5   454.0125       29.63786 434.8017       29.08521 56.85727 1.868272 55.63918 1.873703 1.218086       2.645978 0.24 
1 1 1 -20 4  19 o 46.01111 1.434373  296.9061       18.41640 58.61378      173.6  311.8573       34.66442 291.0265       21.73800 46.93635 2.654222 45.51458 1.712511 1.421768       3.158732 0.18 
1 1 1 -20 4  20 o 26.30897 1.350518  97.25874       9.893707 33.74274      1.8    113.8927       18.45750 90.55253       11.71961 28.31907 2.354097 25.34379 1.664335 2.975281       2.883016 0.06 
1 1 1 -20 4  21 o 67.98698 1.340336  648.3216       25.45952 13.20475      115.0  627.0940       37.63037 666.2408       34.57389 66.66309 2.022763 68.78542 1.800590 -2.122322      2.708079 0.07 
1 1 1 -20 4  22 o 66.07406 1.085587  611.9756       20.04040 26.02794      152.8  606.9541       28.70043 616.7534       27.99553 65.68145 1.563993 66.22458 1.513069 -0.5431290     2.176110 0.16 
1 1 1 -20 4  23 o 31.12252 3.236640  141.7851       27.73302 20.48180      5.8    139.9061       46.69854 142.8089       34.46986 29.47592 5.876833 30.82315 4.104622 -1.347235      7.168340 0.07 
1 1 1 -20 4  24 f 19.48721 1.433624  53.82113       7.750772 18.06541      -88.1  60.03707       10.88346 47.42425       11.04072 20.47500 1.925122 18.09619 2.230909 2.378815       2.946701 0.04 
1 1 1 -20 4  25 o 16.43324 1.585365  38.59924       7.188608 10.89726      161.7  45.09031       10.00771 31.67998       10.33253 17.64185 2.069702 14.57637 2.634073 3.065477       3.349926 0.02 
1 1 1 -20 4  26 o 23.45875 1.405382  78.25129       9.168839 22.64700      -15.5  83.28449       13.06818 73.37144       12.86754 24.00703 1.965538 22.48184 2.071870 1.525188       2.855869 0.08 
1 1 1 -20 4  27 o 15.35746 1.773654  34.33052       7.470582 17.92930      -163.9 39.12091       10.28980 28.99103       10.86353 16.17931 2.344578 13.63956 2.937635 2.539752       3.758556 0.04 
1 1 1 -20 4  28 f 14.93066 1.947012  33.07388       7.928622 12.23675      -65.2  39.62316       10.93146 25.80423       11.51697 16.07183 2.517010 12.55479 3.256177 3.517035       4.115584 0.03 
1 1 1 -20 4  29 o 11.74519 2.473480  21.70242       7.859819 19.15504      57.8   20.96354       11.22456 22.41324       11.00949 11.14406 3.341401 11.54097 3.267396 -0.3969040     4.673419 0.04 
1 1 1 -20 4  30 o 16.46547 2.034472  41.37494       9.160281 11.54124      173.6  43.38166       12.79967 39.26804       13.11528 16.17108 2.941335 15.14785 3.199424 1.023228       4.346006 0.04 
1 1 1 -20 4  31 o 17.65841 3.075926  54.14508       14.62416 11.72244      -40.8  0.000000       0.000000 54.14508       14.62416 ?        ?        17.65841 3.075926 ?              ?        0.04 
1 1 1 -20 4  32 o 7.804896 3.151166  9.421424       10.60761 5.832375      108.0  -1.840457      12.33661 41.36454       20.77682 6.440451 2.966388 12.73640 4.580205 -6.295951      5.456898 0.01 
1 1 1 -20 4  33 o 9.223655 3.059895  16.38235       9.197584 7.870517      -95.7  28.52040       13.42320 5.639988       12.62790 11.40501 3.691644 7.233840 3.192738 4.171171       4.880759 0.02 
1 1 1 -20 4  34 o 13.95607 2.683467  35.32140       10.08338 10.48436      135.7  52.13949       14.79353 20.72794       13.78042 15.89534 3.431765 9.362619 3.651298 6.532722       5.010887 0.04 
1 1 1 -20 5  1  o 67.76856 1.452155  642.1115       27.49489 28.61401      83.4   614.9506       38.93636 669.1258       38.83113 66.25513 2.106091 69.12293 2.012843 -2.867805      2.913272 0.06 
1 1 1 -20 5  2  f 50.32410 1.579995  354.4872       22.18729 32.41593      -84.7  376.5968       36.22516 341.2138       28.06798 51.79480 2.510782 49.33852 2.040575 2.456276       3.235425 0.05 
1 1 1 -20 5  3  o 61.15257 1.660982  523.3827       28.35229 20.51903      115.5  530.0745       34.59938 509.7043       49.46685 61.51563 2.015853 60.22598 2.948776 1.289650       3.571966 0.04 
1 1 1 -20 5  4  o 80.28031 1.636349  901.3254       36.70251 51.93288      131.3  908.4979       46.27791 889.1656       60.25641 80.54694 2.058115 79.61391 2.712929 0.9330368      3.405264 0.13 
1 1 1 -20 5  5  o 68.04330 1.392184  647.3071       26.46627 29.23842      -130.0 615.7385       37.97287 677.1295       36.90777 66.29966 2.052460 69.54238 1.901363 -3.242722      2.797816 0.07 
1 1 1 -20 5  6  o 76.46024 1.621833  817.6273       34.64595 61.38345      -115.6 801.5095       64.76572 824.0887       41.00654 75.52761 3.075658 76.74441 1.912474 -1.216797      3.621772 0.16 
1 1 1 -20 5  7  o 126.6922 1.957150  2246.178       69.27630 20.22054      143.5  2257.289       124.6110 2241.207       83.34269 126.7079 3.523416 126.5018 2.358089 0.2061234      4.239698 0.09 
1 1 1 -20 5  8  o 100.8874 2.186557  1425.129       61.63233 29.29326      -114.1 1438.592       90.68863 1413.575       84.01589 101.1781 3.212226 100.3316 3.000551 0.8464813      4.395646 0.11 
1 1 1 -20 5  9  o 69.04280 1.839910  667.5328       35.45999 23.81113      59.9   0.000000       0.000000 667.5328       35.45999 ?        ?        69.04280 1.839910 ?              ?        0.06 
1 1 1 -20 5  10 o 102.9273 1.753390  1482.399       50.42197 29.19236      51.4   1509.252       92.14426 1470.922       60.24149 103.6087 3.186971 102.4905 2.103784 1.118126       3.818729 0.12 
1 1 1 -20 5  11 o 18.36473 2.097645  47.84539       10.57004 30.47365      -160.1 55.40675       16.24913 42.29876       13.91697 19.63208 3.062370 17.10610 3.022452 2.525982       4.302711 0.02 
1 1 1 -20 5  12 o 25.51085 1.890116  91.61654       13.37606 37.46481      -169.8 98.69433       24.21066 88.50693       16.04764 26.27447 3.376009 25.02167 2.322028 1.252800       4.097468 0.04 
1 1 1 -20 5  13 f 67.53674 1.336613  637.9709       25.22067 99.76852      77.8   625.4794       36.29524 649.6341       35.07109 66.79765 1.946890 68.08817 1.845302 -1.290527      2.682446 0.29 
1 1 1 -20 5  14 o 50.83656 1.306055  361.7354       18.53483 119.6389      -91.1  351.5506       26.51486 371.4681       25.91970 50.05980 1.899231 51.47058 1.805232 -1.410778      2.620294 0.28 
1 1 1 -20 5  15 o 40.49274 1.612761  229.9316       18.20910 27.52883      122.9  230.8217       22.43100 228.2115       31.18215 40.53119 1.986891 40.18715 2.794616 0.3440399      3.428938 0.06 
1 1 1 -20 5  16 o 33.04661 1.465485  153.1701       13.49701 22.16390      -107.1 162.3340       19.40512 144.5823       18.78529 33.95907 2.054881 32.03438 2.110655 1.924690       2.945742 0.04 
1 1 1 -20 5  17 o 91.76682 1.432747  1179.014       36.73381 24.57220      73.4   1202.428       52.54764 1156.637       51.37125 92.56955 2.031769 90.79111 2.025191 1.778435       2.868707 0.13 
1 1 1 -20 5  18 o 120.2029 1.613953  2025.190       54.20219 22.42513      30.3   2120.141       80.09843 1944.982       73.61790 122.7642 2.335294 117.6164 2.240292 5.147774       3.236125 0.17 
1 1 1 -20 5  19 o 62.62286 1.159517  548.9595       20.28715 22.31330      -99.6  541.3405       33.50269 553.3706       25.49224 62.04342 1.935105 62.83727 1.452044 -0.7938538     2.419311 0.09 
1 1 1 -20 5  20 o 16.69608 1.717786  39.56570       7.898784 15.49844      -177.5 46.67147       16.05073 37.29493       9.073524 17.81573 3.347507 16.14746 2.057923 1.668276       3.929485 0.02 
1 1 1 -20 5  21 o 37.15344 1.397017  194.0057       14.47562 34.98610      -75.9  219.8783       24.19037 179.5728       18.06755 39.38403 2.207256 35.66658 1.819130 3.717449       2.860282 0.11 
1 1 1 -20 5  22 o 41.87313 1.600973  247.2170       18.69518 25.43837      134.5  247.3087       45.21697 247.1981       20.53231 40.91141 4.007248 41.83118 1.760756 -0.9197693     4.377020 0.10 
1 1 1 -20 5  23 o 24.48128 1.264804  84.45596       8.621705 24.15059      -41.7  87.67355       12.22738 81.27437       12.15877 24.84229 1.773359 23.89959 1.834945 0.9426937      2.551828 0.06 
1 1 1 -20 5  24 o 8.388877 2.618492  10.12103       6.804764 10.85963      38.9   11.53129       7.489614 3.450412       16.28892 8.909698 2.741494 9.045580 3.802070 -0.1358814     4.687379 0.01 
1 1 1 -20 5  25 o 14.60730 1.748673  30.75252       6.994927 15.48608      126.2  38.47903       9.497922 21.59465       10.34032 16.24871 2.144481 11.88341 3.087024 4.365296       3.758792 0.03 
1 1 1 -20 5  26 o 9.103123 2.442745  12.52515       6.341468 18.58844      -23.0  10.93267       8.443130 14.58617       9.605216 8.734935 2.932449 9.851074 3.116051 -1.116139      4.278905 0.02 
1 1 1 -20 5  27 o 19.34209 1.588081  53.90509       8.506454 19.47274      156.6  58.07865       11.44565 48.75535       12.71395 19.86566 2.093625 17.93303 2.614446 1.932627       3.349417 0.06 
1 1 1 -20 5  28 o 29.69327 1.318607  126.1698       10.91188 7.729823      0.9    132.5647       15.36816 119.6680       15.49608 30.10664 1.835769 28.51270 1.957108 1.593941       2.683341 0.04 
1 1 1 -20 5  29 o 15.88977 1.945254  37.84908       8.455948 5.528996      43.0   42.36335       11.91140 33.26265       12.00620 16.34080 2.703477 14.16403 3.118515 2.176769       4.127218 0.02 
1 1 1 -20 5  30 o 18.93635 2.778506  58.50568       14.26302 7.278869      -127.4 0.000000       0.000000 58.50568       14.26302 ?        ?        18.93635 2.778506 ?              ?        0.03 
1 1 1 -20 5  31 o 20.53041 2.796494  70.88049       15.62409 7.291533      27.6   0.000000       0.000000 70.88049       15.62409 ?        ?        20.53041 2.796494 ?              ?        0.03 
1 1 1 -20 5  32 o 7.986487 2.973993  10.94026       8.877221 5.951280      -103.2 8.540821       12.61481 13.29420       12.49463 7.814018 3.318103 8.600226 3.438016 -0.7862086     4.778050 0.01 
1 1 1 -20 5  33 o 18.93563 2.569701  61.92056       13.24431 5.990435      -108.4 53.15219       15.33401 87.67525       26.27994 16.29673 3.474009 17.68935 5.061431 -1.392618      6.138959 0.03 
1 1 1 -20 5  34 o 9.741729 3.452138  21.31807       11.75954 13.11364      117.7  19.55456       13.89829 25.76212       22.06285 9.111311 3.631431 9.360810 4.170869 -0.2494993     5.530230 0.03 
1 1 1 -20 6  1  f 83.23571 1.770353  969.1350       41.16994 41.18240      -131.4 942.6378       78.51084 979.1846       48.35099 81.86626 3.440194 83.64560 2.068957 -1.779343      4.014413 0.10 
1 1 1 -20 6  2  o 120.3175 1.678148  2024.694       56.41180 74.77824      -118.4 2036.808       80.67371 2013.102       78.91214 120.6022 2.394231 119.9030 2.355608 0.6992035      3.358755 0.27 
1 1 1 -20 6  3  f 64.91737 1.665120  589.7994       30.17580 39.42789      119.1  574.1174       36.72736 622.3777       52.93621 64.01672 2.056123 66.57099 2.852759 -2.554276      3.516515 0.08 
1 1 1 -20 6  4  o 126.9433 1.707117  2253.993       60.54579 14.98290      74.9   2212.407       85.49525 2295.832       85.75469 125.6843 2.434726 128.0371 2.397239 -2.352760      3.416818 0.06 
1 1 1 -20 6  5  o 71.41366 1.593047  713.2392       31.78489 54.06974      -80.0  713.5547       40.12317 712.7075       52.08215 71.37706 2.014003 71.27065 2.620036 0.1064148      3.304663 0.13 
1 1 1 -20 6  6  o 40.77934 1.421401  232.8040       16.16974 62.26689      21.1   239.7177       24.55663 227.5118       21.48490 41.32671 2.134030 40.27709 1.914740 1.049625       2.867109 0.09 
1 1 1 -20 6  7  o 89.75551 1.700620  1126.949       42.64609 46.67210      140.4  1121.677       52.78807 1136.856       72.36051 89.51183 2.110787 89.98719 2.881844 -0.4753571     3.572177 0.15 
1 1 1 -20 6  8  o 54.05021 1.345309  408.4801       20.31562 49.54655      44.4   395.3226       30.16334 419.4043       27.48442 53.10257 2.036850 54.71906 1.800233 -1.616482      2.718381 0.10 
1 1 1 -20 6  9  o 30.84611 1.536309  133.4134       13.19838 47.88665      -58.2  148.0694       20.97796 123.8111       16.98022 32.42693 2.331063 29.66607 2.061496 2.760868       3.111852 0.06 
1 1 1 -20 6  10 o 58.19696 1.337039  473.6133       21.73977 67.12081      -149.5 499.8165       32.89457 453.2927       28.96780 59.71691 1.974302 56.88069 1.825166 2.836220       2.688699 0.16 
1 1 1 -20 6  11 o 52.99307 1.808327  393.5423       26.73439 7.448281      174.0  0.000000       0.000000 393.5423       26.73439 ?        ?        52.99307 1.808327 ?              ?        0.02 
1 1 1 -20 6  12 o 21.48001 1.910591  65.11716       11.34651 16.53409      114.6  70.62369       18.14000 61.57812       14.54259 22.22144 2.998255 20.79595 2.556696 1.425493       3.940334 0.02 
1 1 1 -20 6  13 o 18.37646 2.093099  47.93224       10.55505 51.50170      -39.1  49.66892       15.84519 46.54686       14.15209 18.53306 3.174238 17.97213 2.918477 0.5609283      4.311994 0.04 
1 1 1 -20 6  14 o 30.06473 1.536129  126.8394       12.86038 51.24046      110.7  104.5177       18.77725 146.5608       17.64973 27.17071 2.501611 32.28052 1.966308 -5.109810      3.181890 0.08 
1 1 1 -20 6  15 o 54.24385 1.319413  411.6843       19.99595 35.77772      -32.8  376.6498       28.22901 446.9658       28.32834 51.79951 1.954063 56.45407 1.798330 -4.654560      2.655627 0.10 
1 1 1 -20 6  16 o 51.82606 1.535189  376.4220       22.20454 20.81851      -68.8  363.0856       27.18691 403.1419       38.48200 50.85282 1.916957 53.48151 2.583029 -2.628689      3.216638 0.06 
1 1 1 -20 6  17 o 16.26402 2.869319  38.37883       12.56178 38.18342      118.9  30.20778       15.44744 54.33154       21.58413 14.33186 3.797523 19.17556 4.149488 -4.843695      5.624894 0.04 
1 1 1 -20 6  18 o 25.42092 1.378958  90.77149       9.757179 32.55934      -93.4  101.5862       18.33414 86.49823       11.52477 26.74290 2.482139 24.78055 1.674433 1.962353       2.994118 0.05 
1 1 1 -20 6  19 o 56.25177 1.153383  442.9952       18.12678 34.05022      64.4   457.5640       30.49963 435.0387       22.53949 57.02844 1.916946 55.69053 1.449845 1.337917       2.403483 0.13 
1 1 1 -20 6  20 o 41.17336 1.200426  237.7149       13.79426 21.43347      -64.7  232.5445       24.55712 240.0984       16.67331 40.54784 2.175665 41.34442 1.445649 -0.7965813     2.612168 0.07 
1 1 1 -20 6  21 o 57.11459 1.331890  457.7988       21.25329 14.40028      149.3  545.7980       56.98047 443.5776       22.90635 61.54504 3.326127 56.17568 1.460714 5.369358       3.632741 0.07 
1 1 1 -20 6  22 o 47.34605 1.482448  315.6988       19.58567 34.88569      -1.5   0.000000       0.000000 315.6988       19.58567 ?        ?        47.34605 1.482448 ?              ?        0.17 
1 1 1 -20 6  23 o 5.127651 2.097695  1.383961       4.773970 13.52807      -37.1  -0.9504117     6.139926 4.952684       7.591621 5.192473 2.260629 7.076283 2.723556 -1.883810      3.539520 0.01 
1 1 1 -20 6  24 o 10.86882 2.087001  17.39475       6.107140 13.30199      115.0  23.35145       8.409245 10.74665       8.883890 12.53260 2.489406 8.843886 3.007904 3.688718       3.904437 0.02 
1 1 1 -20 6  25 o 30.50927 1.234984  131.4811       10.50523 1.197838      91.9   126.3190       14.55542 137.0938       15.17736 29.73452 1.759948 30.98039 1.760720 -1.245874      2.489488 0.00 
1 1 1 -20 6  26 o 14.99771 1.940934  32.86725       7.942379 21.19116      -135.2 35.63110       9.811904 27.61455       13.52654 15.47868 2.341991 13.15363 3.583928 2.325051       4.281291 0.05 
1 1 1 -20 6  27 o 14.89945 1.816337  32.51017       7.404889 16.30707      121.0  38.65287       9.944057 24.86420       11.09430 16.06632 2.279212 12.46298 3.177082 3.603340       3.910071 0.04 
1 1 1 -20 6  28 o 6.297069 2.503330  3.856194       6.587978 7.222098      -95.3  1.389415       8.658161 7.248273       10.15298 6.394005 2.733067 7.904806 3.118698 -1.510801      4.146798 0.01 
1 1 1 -20 6  29 o 5.098124 2.422522  -9.312028      9.375279 2.933016      -119.8 0.000000       0.000000 -9.312028      9.375279 ?        ?        5.098124 2.422522 ?              ?        0.00 
1 1 1 -20 6  30 o 10.67958 2.762232  19.13355       8.303168 9.195454      15.1   36.35884       11.60388 1.060114       11.88612 14.70370 2.927593 6.956660 3.082662 7.747043       4.251306 0.02 
1 1 1 -20 6  31 f 18.99434 1.984532  55.91826       10.37636 14.93291      165.7  69.59733       14.90110 43.04116       14.45770 20.43849 2.673543 15.15930 3.486365 5.279190       4.393469 0.06 
1 1 1 -20 6  32 o 13.94045 2.620306  33.41228       9.831059 12.65521      64.3   41.38745       14.44449 26.52975       13.41856 14.32567 3.610692 11.16976 3.695576 3.155911       5.166661 0.04 
1 1 1 -20 6  33 o 4.686323 2.296153  -13.60965      10.16593 3.815016      10.1   -3.618042      12.05466 -38.21350      18.91641 6.009216 2.822347 5.373352 2.708841 0.6358643      3.911964 0.00 
1 1 1 -20 6  34 o 4.087253 2.045877  -20.74203      9.857899 2.105650      -4.2   -31.18703      11.40419 10.13106       19.60651 4.010985 2.031471 7.913822 3.677949 -3.902837      4.201688 0.00 
1 1 1 -20 7  1  o 60.74759 1.455763  516.0102       24.70759 44.66515      20.0   524.6389       35.82719 508.1847       34.11897 61.18578 2.098915 60.22369 2.030670 0.9620972      2.920457 0.08 
1 1 1 -20 7  2  o 90.06025 1.779837  1134.672       44.78415 28.92278      130.2  1194.530       87.17269 1113.208       52.19929 92.17033 3.390935 89.17976 2.095017 2.990570       3.985917 0.08 
1 1 1 -20 7  3  o 90.69544 1.752829  1150.687       44.41564 39.27023      170.1  1171.353       55.16582 1112.603       74.88743 91.47337 2.158562 89.01014 3.015687 2.463226       3.708606 0.11 
1 1 1 -20 7  4  f 89.60786 1.477141  1122.818       36.98103 38.11598      -13.4  1110.072       53.19336 1134.742       51.44841 89.04884 2.138052 90.04095 2.045131 -0.9921036     2.958687 0.12 
1 1 1 -20 7  5  o 68.26449 1.637793  651.8091       31.23666 66.35986      37.7   642.3116       38.63390 669.7388       53.08248 67.71075 2.044551 69.06261 2.756581 -1.351860      3.432044 0.16 
1 1 1 -20 7  6  o 35.60503 1.739664  177.7769       17.25325 23.36945      -36.0  179.2186       23.00448 175.9234       26.08424 35.69646 2.319176 35.32695 2.662375 0.3695145      3.530838 0.03 
1 1 1 -20 7  7  o 95.56128 1.488870  1277.126       39.75115 20.58502      137.5  1309.245       58.58934 1249.729       54.11062 96.69446 2.168734 94.48315 2.049828 2.211304       2.984158 0.07 
1 1 1 -20 7  8  o 107.7939 1.554351  1625.282       46.81165 45.30777      -110.5 1629.302       67.85248 1621.631       64.66577 107.8508 2.251810 107.6093 2.150868 0.2414398      3.113982 0.19 
1 1 1 -20 7  9  o 27.05997 1.680920  102.8467       12.64548 51.80244      61.1   112.0067       20.28473 97.02409       16.17269 28.14267 2.609563 26.22375 2.228464 1.918921       3.431599 0.06 
1 1 1 -20 7  10 o 76.16338 1.543293  811.5127       32.84018 23.09629      85.0   834.1657       57.83804 800.7349       39.89479 77.06040 2.690533 75.62904 1.888064 1.431366       3.286906 0.07 
1 1 1 -20 7  11 o 96.20321 1.678427  1295.248       45.11312 22.00304      13.2   1286.387       78.96991 1299.540       54.96490 95.64499 2.958770 96.32025 2.042476 -0.6752625     3.595279 0.09 
1 1 1 -20 7  12 o 19.56543 2.693398  54.74549       14.33290 17.27244      -143.0 0.000000       0.000000 54.74549       14.33290 ?        ?        19.56543 2.693398 ?              ?        0.02 
1 1 1 -20 7  13 o 59.35349 1.830744  493.8713       30.32251 33.07317      -1.0   0.000000       0.000000 493.8713       30.32251 ?        ?        59.35349 1.830744 ?              ?        0.09 
1 1 1 -20 7  14 o 37.98632 1.593054  202.3677       16.86955 1.864654      148.1  193.4546       28.96527 206.9429       20.75236 36.98099 2.824798 38.37794 1.941729 -1.396946      3.427797 0.00 
1 1 1 -20 7  15 o 45.09817 1.526614  285.0650       19.20757 28.64272      -168.8 304.6003       34.06807 275.9616       23.25622 46.47073 2.634754 44.33277 1.881882 2.137959       3.237809 0.07 
1 1 1 -20 7  16 f 110.1712 2.198463  1704.296       67.67028 33.35416      154.2  1711.682       95.92059 1696.977       95.48138 110.0809 3.121966 109.6069 3.121133 0.4739075      4.414537 0.20 
1 1 1 -20 7  17 o 71.23895 1.577510  711.1524       31.39790 39.67100      61.0   702.3297       38.68772 728.1762       53.74038 70.70940 1.960218 71.82785 2.682631 -1.118454      3.322493 0.17 
1 1 1 -20 7  18 o 83.60961 1.232806  978.7209       28.79797 67.61523      -86.9  1040.696       48.58070 945.1444       35.75789 86.05516 2.020580 82.10835 1.558740 3.946815       2.551943 0.34 
1 1 1 -20 7  19 o 26.90217 1.346678  101.6788       10.08971 34.07523      118.9  103.1461       19.44631 101.1383       11.80268 26.88613 2.622078 26.80128 1.583265 0.8485222E-01  3.063008 0.06 
1 1 1 -20 7  20 o 45.60386 1.338473  291.9301       17.03538 3.847376      -24.4  233.7497       43.09727 302.7038       18.54571 40.06483 3.899410 46.42248 1.431606 -6.357655      4.153901 0.01 
1 1 1 -20 7  21 o 48.95219 1.207985  336.1386       16.52131 17.70979      126.5  340.0564       29.60338 334.3664       19.91043 48.96671 2.169246 48.75453 1.463345 0.2121811      2.616678 0.08 
1 1 1 -20 7  22 o 68.34296 1.149687  655.4940       21.95251 12.90976      -57.1  716.2383       35.24640 616.9964       28.05944 71.21499 1.771465 66.19299 1.517247 5.021996       2.332408 0.09 
1 1 1 -20 7  23 o 18.84876 1.415961  50.33344       7.402159 2.880601      0.8    64.78343       10.61846 36.67322       10.32421 21.31376 1.799971 15.83985 2.408672 5.473917       3.006925 0.01 
1 1 1 -20 7  24 o 28.53309 1.239411  114.8748       9.856840 5.808625      103.5  114.3565       13.85130 115.4066       14.02977 28.32640 1.758880 28.45187 1.773759 -0.1254711     2.497975 0.02 
1 1 1 -20 7  25 o 22.32997 1.470041  70.96365       9.120236 16.85195      150.9  81.79409       12.35674 58.00352       13.51716 23.84963 1.869362 19.82874 2.495057 4.020897       3.117663 0.05 
1 1 1 -20 7  26 o 20.42149 1.495389  59.68794       8.472879 8.000044      -104.2 56.37461       11.49088 63.63583       12.54306 19.60344 2.132343 20.81364 2.189737 -1.210203      3.056441 0.02 
1 1 1 -20 7  27 o 11.70999 2.324614  20.92787       7.336961 17.39582      47.9   10.56613       8.834035 43.96801       13.17302 8.550904 2.995296 16.77320 2.916831 -8.222295      4.180873 0.03 
1 1 1 -20 7  28 o 30.47192 1.860433  136.5131       15.76340 7.628471      -107.8 0.000000       0.000000 136.5131       15.76340 ?        ?        30.47192 1.860433 ?              ?        0.04 
1 1 1 -20 7  29 o 6.889221 2.651064  5.938833       7.191929 4.881917      -131.5 9.841803       9.747687 1.275862       10.65456 8.246149 3.106913 6.811080 2.971423 1.435069       4.299100 0.01 
1 1 1 -20 7  30 o 5.393667 2.428296  -1.661346      7.691478 4.686138      155.9  -13.44050      10.34132 12.92176       11.50652 4.951283 2.401187 8.875059 3.368428 -3.923777      4.136666 0.00 
1 1 1 -20 7  31 o 8.172915 2.971914  11.25239       8.778199 6.707091      -24.7  13.43103       12.34476 9.024005       12.48493 8.785984 3.447222 8.021595 3.347145 0.7643890      4.804864 0.01 
1 1 1 -20 7  32 o 8.199607 3.030959  12.10542       9.189343 8.924983      -128.6 19.57768       13.12102 4.911993       12.87389 9.663601 3.612238 7.243146 3.208976 2.420455       4.831748 0.02 
1 1 1 -20 7  33 o 7.480414 3.140720  9.123413       11.09588 1.633064      -37.4  14.34508       13.22281 -3.305725      20.40044 8.420516 3.472893 7.185946 3.457000 1.234571       4.900187 0.00 
1 1 1 -20 7  34 o 5.432916 2.596300  -6.200161      11.08770 7.590502      76.0   -8.615006      13.26179 -0.5922042     20.20969 5.680063 2.746105 7.141513 3.436946 -1.461451      4.399283 0.01 
1 1 1 -20 8  1  o 113.6630 1.652664  1807.168       52.48250 64.90735      124.0  1778.949       74.13279 1835.522       74.31045 112.6948 2.354483 114.4768 2.323387 -1.781975      3.307827 0.22 
1 1 1 -20 8  2  o 64.69785 1.436231  585.3226       25.96121 40.60114      112.2  586.5097       37.67502 584.2493       35.82425 64.69400 2.087120 64.57851 1.987906 0.1154938      2.882332 0.08 
1 1 1 -20 8  3  o 85.24058 2.213913  1018.123       52.68052 67.16091      -17.2  1072.117       81.45773 979.3044       69.06878 87.30447 3.345719 83.49684 2.965453 3.807625       4.470766 0.18 
1 1 1 -20 8  4  o 60.35759 1.662401  509.9937       28.00687 33.28887      -146.2 519.5824       34.85312 492.5168       47.05361 60.88933 2.051683 59.19041 2.853726 1.698917       3.514706 0.07 
1 1 1 -20 8  5  o 58.60344 1.386503  480.2279       22.70152 20.56243      -171.0 519.1176       34.87560 451.6350       29.90429 60.86060 2.053986 56.77741 1.887780 4.083191       2.789726 0.04 
1 1 1 -20 8  6  o 73.13469 1.399895  747.9435       28.60419 6.701186      -147.0 729.3300       41.79827 764.3388       39.22874 72.14540 2.075824 73.87585 1.902184 -1.730446      2.815555 0.02 
1 1 1 -20 8  7  o 73.45900 1.387839  754.6091       28.48361 22.16499      -40.6  758.8476       42.26354 751.0817       38.55519 73.59071 2.057589 73.23079 1.885992 0.3599167      2.791172 0.06 
1 1 1 -20 8  8  o 29.39436 1.852669  121.4124       15.13763 20.55862      -168.7 134.7440       21.16833 107.4599       21.65568 30.90619 2.472085 27.52592 2.857438 3.380274       3.778380 0.02 
1 1 1 -20 8  9  o 70.42513 1.519488  693.8081       29.89757 26.41253      80.2   716.1450       52.88524 683.3161       36.24539 71.39935 2.655749 69.84195 1.859140 1.557396       3.241821 0.08 
1 1 1 -20 8  10 o 38.06715 1.462029  203.0099       15.52062 30.26598      -175.7 181.4705       24.54141 217.3673       20.03641 35.88879 2.462463 39.36187 1.826921 -3.473083      3.066164 0.05 
1 1 1 -20 8  11 o 149.4460 2.131350  3129.830       88.99179 35.90051      44.9   3215.969       157.8026 3089.659       107.7626 150.9944 3.740611 148.3699 2.599630 2.624481       4.555243 0.23 
1 1 1 -20 8  12 o 72.05215 1.529777  726.5160       30.79541 28.24514      -46.5  707.1693       53.38667 736.1636       37.69978 70.90308 2.699922 72.47417 1.863396 -1.571098      3.280521 0.09 
1 1 1 -20 8  13 o 27.06925 2.005052  103.2603       15.05630 67.05332      175.1  99.76378       35.41556 104.0317       16.63439 26.02816 5.052360 27.14512 2.212504 -1.116961      5.515570 0.09 
1 1 1 -20 8  14 o 52.06535 1.972455  380.5572       28.64050 35.40778      36.2   363.6107       43.99585 393.0204       37.72989 50.70217 3.120931 52.82367 2.564162 -2.121498      4.039200 0.09 
1 1 1 -20 8  15 o 45.12780 1.374827  285.2940       17.31396 26.04191      -173.7 283.5147       25.42624 286.8324       23.64226 44.91197 2.031585 45.19477 1.876445 -0.2827950     2.765571 0.06 
1 1 1 -20 8  16 f 31.77901 1.756562  142.0121       15.53538 16.96446      116.9  126.8627       26.54696 149.9023       19.15852 29.78472 3.242424 32.60566 2.114495 -2.820944      3.870969 0.03 
1 1 1 -20 8  17 o 51.65301 1.276783  373.5281       18.42568 51.63232      -93.0  371.0586       40.66233 374.1662       20.66957 51.18168 2.854903 51.66270 1.433387 -0.4810257     3.194538 0.17 
1 1 1 -20 8  18 o 66.80074 1.908224  627.5109       35.57756 57.03807      137.7  648.7319       52.42337 609.3917       48.44083 67.67338 2.778567 65.62807 2.647301 2.045311       3.837791 0.25 
1 1 1 -20 8  19 o 10.70245 2.467330  16.83062       7.226648 57.12520      -16.6  45.06920       18.17512 11.52789       7.875996 17.38758 3.843668 9.038792 2.816409 8.348785       4.765076 0.04 
1 1 1 -20 8  20 o 45.17738 1.216661  286.3651       15.34285 26.45219      -115.3 293.6762       28.21679 283.2960       18.28166 45.52032 2.225408 44.89150 1.459548 0.6288261      2.661339 0.10 
1 1 1 -20 8  21 o 37.46366 1.247745  197.2267       13.04189 7.523275      151.8  206.5144       24.90533 193.7177       15.30867 38.05450 2.354001 37.08394 1.480521 0.9705658      2.780875 0.03 
1 1 1 -20 8  22 o 16.20404 1.507249  37.30655       6.745448 4.897898      -122.4 48.11611       9.539076 26.49505       9.539932 18.34238 1.888351 13.37614 2.646471 4.966240       3.251104 0.01 
1 1 1 -20 8  23 o 15.83840 1.479936  35.69580       6.473032 17.34090      160.1  35.06111       8.925114 36.40012       9.401993 15.55105 2.108466 15.82984 2.183983 -0.2787848     3.035689 0.03 
1 1 1 -20 8  24 o 25.44798 1.350903  91.66649       9.570387 7.274731      -21.6  105.0258       13.12412 76.49471       13.98610 27.13059 1.740593 22.98417 2.205010 4.146423       2.809223 0.02 
1 1 1 -20 8  25 o 30.85935 1.251752  134.7868       10.76995 12.06043      107.1  144.9436       15.11393 124.3091       15.35085 31.82768 1.705891 29.39362 1.879096 2.434059       2.537925 0.05 
1 1 1 -20 8  26 o 8.059474 2.919455  8.641066       8.460155 5.370183      117.5  -3.304414      15.86343 13.38904       10.00115 7.824636 3.507905 9.484652 3.191621 -1.660016      4.742557 0.01 
1 1 1 -20 8  27 o 23.06536 2.028329  78.58517       12.93802 16.77602      17.3   85.13531       39.61855 77.80325       13.68850 19.42193 6.346250 22.86194 2.168993 -3.440014      6.706670 0.07 
1 1 1 -20 8  28 o 11.29468 2.966744  20.89319       9.480898 30.03566      -167.1 18.00187       9.891013 53.60584       33.26986 10.44622 3.137662 15.28379 5.743893 -4.837570      6.545016 0.06 
1 1 1 -20 8  29 o 15.56487 1.997504  36.84514       8.486491 19.48129      8.2    50.70873       11.78794 21.92826       12.22755 17.98463 2.406315 11.09113 3.516700 6.893501       4.261166 0.06 
1 1 1 -20 8  30 o 8.020226 2.885447  10.35842       8.246875 2.762542      168.1  6.233800       11.39866 14.88888       11.94629 7.548559 3.177144 9.227502 3.447244 -1.678943      4.688042 0.00 
1 1 1 -20 8  31 o 13.10787 2.765636  29.74596       9.809385 3.701857      63.9   37.63959       14.02527 22.18700       13.72474 13.84168 3.595003 10.40254 3.724823 3.439141       5.176713 0.01 
1 1 1 -20 8  32 o 4.919789 2.382646  -10.85654      10.09270 15.01769      -33.6  -11.12455      12.01237 -10.21318      18.61128 5.400221 2.611476 6.704156 3.244101 -1.303936      4.164613 0.01 
1 1 1 -20 8  33 o 4.564670 2.252415  -15.56942      10.35985 3.225939      -77.1  -12.93178      12.45120 -21.50345      18.67577 5.262093 2.570362 5.928304 2.942816 -0.6662111     3.907292 0.00 
1 1 1 -20 9  1  o 26.47439 2.029663  98.69186       14.89828 56.07117      -92.6  86.31021       21.04012 111.1425       21.09871 24.59925 3.132313 28.02168 2.729504 -3.422432      4.154706 0.05 
1 1 1 -20 9  2  o 75.89706 1.722123  805.9410       36.51741 9.150699      110.1  798.6450       45.09314 819.8428       62.24462 75.49087 2.140148 76.38280 2.922114 -0.8919296     3.622014 0.02 
1 1 1 -20 9  3  o 63.57024 1.693335  565.7861       30.04836 49.30204      110.7  579.7888       37.70251 541.4056       49.74907 64.31451 2.101037 62.05318 2.877359 2.261330       3.562801 0.10 
1 1 1 -20 9  4  o 77.67949 1.717884  844.2609       37.28302 81.05364      -14.2  877.7073       75.39153 833.4335       42.89530 78.94587 3.426239 77.13335 1.992142 1.812523       3.963300 0.21 
1 1 1 -20 9  5  o 41.86798 1.470516  245.4655       17.17465 58.42054      -151.4 233.2913       26.21486 254.6204       22.73285 40.74127 2.312539 42.60762 1.914550 -1.866344      3.002223 0.09 
1 1 1 -20 9  6  o 10.26448 3.198476  14.68715       10.15768 12.90409      175.9  25.66156       16.76501 8.321743       12.76810 13.46085 4.094000 9.279366 3.541980 4.181486       5.413544 0.00 
1 1 1 -20 9  7  o 17.03479 2.447203  41.50227       11.31318 40.40446      97.6   65.86624       20.90014 31.40507       13.45475 21.34141 3.635408 14.65641 3.357965 6.684999       4.948952 0.03 
1 1 1 -20 9  8  o 102.9952 1.531937  1484.024       44.08276 53.19836      -111.2 1514.667       65.09200 1458.063       59.91424 103.9678 2.240876 102.0255 2.101892 1.942291       3.072373 0.22 
1 1 1 -20 9  9  o 68.24876 1.599329  651.7701       30.49603 50.40230      24.5   641.3334       38.65442 668.9749       49.62983 67.63336 2.047991 69.00425 2.578819 -1.370888      3.293110 0.14 
1 1 1 -20 9  10 o 118.8092 1.853345  1976.603       61.52013 22.64641      -65.1  2052.949       109.8043 1941.672       74.27192 120.7380 3.258078 117.6865 2.258848 3.051498       3.964526 0.12 
1 1 1 -20 9  11 o 62.90101 1.491642  553.6364       26.21399 24.44437      -170.9 555.1556       46.22809 552.9163       31.82553 62.82060 2.639745 62.80874 1.815518 0.1185989E-01  3.203804 0.07 
1 1 1 -20 9  12 o 33.38467 1.510451  156.3020       14.05200 63.71183      105.0  158.2827       21.54485 154.8356       18.53755 33.50894 2.315532 33.17766 2.009261 0.3312836      3.065750 0.10 
1 1 1 -20 9  13 o 57.40387 1.594751  461.7066       25.55194 26.56147      -113.7 449.2437       32.23480 482.7772       41.91345 56.56860 2.042925 58.56233 2.567919 -1.993736      3.281425 0.07 
1 1 1 -20 9  14 o 62.77499 1.557090  551.7895       27.30934 4.852330      -167.8 576.1625       52.83645 542.9047       31.90096 63.88236 2.968458 62.21210 1.837360 1.670265       3.491079 0.02 
1 1 1 -20 9  15 o 89.05758 1.666854  1111.370       41.47431 28.88720      -106.3 1130.172       76.18715 1103.452       49.44231 89.43427 3.053545 88.68076 1.995531 0.7535095      3.647778 0.14 
1 1 1 -20 9  16 o 21.94512 2.019390  68.18653       12.24264 23.10350      85.3   94.91431       19.18913 49.83893       15.89877 25.80970 2.701054 18.51640 3.188254 7.293295       4.178595 0.03 
1 1 1 -20 9  17 o 48.27367 1.268314  326.5411       17.09116 34.28433      16.9   412.6905       41.70889 309.1563       18.73645 53.97531 2.775129 46.95038 1.430026 7.024929       3.121909 0.11 
1 1 1 -20 9  18 o 34.51028 1.258988  167.0644       12.11860 54.41751      -122.6 175.3861       23.26480 163.9656       14.19673 35.17628 2.381255 34.15963 1.491118 1.016651       2.809592 0.13 
1 1 1 -20 9  19 o 49.29325 1.321116  340.9828       18.17805 22.98593      69.7   329.0448       45.85888 343.2083       19.80004 47.79175 3.457853 49.43379 1.435130 -1.642040      3.743841 0.09 
1 1 1 -20 9  20 o 58.59018 1.531961  482.9892       25.05593 12.72115      138.0  446.4925       53.04808 493.4693       28.42664 55.53770 3.435597 59.16766 1.721442 -3.629951      3.842745 0.07 
1 1 1 -20 9  21 o 31.69356 1.320558  141.3875       11.66774 3.676394      -51.7  117.4479       22.99759 149.6855       13.53971 28.44719 2.935674 32.57852 1.491492 -4.131327      3.292830 0.01 
1 1 1 -20 9  22 o 24.00301 1.489594  81.52474       9.940290 21.23812      83.3   97.36405       20.92032 76.90597       11.29701 25.78914 2.956908 23.25311 1.751769 2.536036       3.436859 0.06 
1 1 1 -20 9  23 o 5.096747 2.050607  1.777493       4.474936 10.49852      31.7   2.536451       5.542577 0.3564537      7.584132 5.748269 2.292526 6.025375 2.566188 -0.2771063     3.441075 0.01 
1 1 1 -20 9  24 o 17.96477 1.462425  45.97951       7.276730 24.85263      -103.5 42.50709       9.903448 50.05390       10.72759 17.08461 2.120250 18.56326 2.105559 -1.478651      2.988116 0.06 
1 1 1 -20 9  25 o 28.08726 1.281367  111.8909       10.02878 23.37198      43.3   121.8732       14.21386 101.9952       14.15203 29.12721 1.754773 26.56453 1.919753 2.562679       2.600900 0.09 
1 1 1 -20 9  26 o 10.06457 3.100643  15.81044       9.576940 7.351935      -106.7 43.86627       38.60223 13.97035       9.886013 15.21313 6.055787 9.582314 3.172113 5.630816       6.836289 0.01 
1 1 1 -20 9  27 o 12.81934 2.605483  25.72482       9.013304 6.803843      -79.6  41.02310       15.91072 18.49537       10.93759 15.52006 3.718159 10.63829 3.319618 4.881768       4.984433 0.02 
1 1 1 -20 9  28 o 19.43479 1.687442  55.55818       9.071898 11.44956      -170.4 63.54727       12.70826 47.25650       12.95449 20.39849 2.268167 17.19559 2.792139 3.202898       3.597307 0.04 
1 1 1 -20 9  29 o 11.61034 3.105915  23.31330       10.27161 11.05530      33.3   22.78347       10.95029 27.19441       29.63727 11.36476 3.272045 11.51770 4.990895 -0.1529379     5.967856 0.03 
1 1 1 -20 9  30 o 14.92081 2.395091  36.04407       9.646730 2.811721      85.3   31.79065       13.21624 40.89425       14.11294 12.90757 3.552994 14.83656 3.467324 -1.928989      4.964484 0.01 
1 1 1 -20 9  31 f 16.69201 2.764603  48.20388       12.44204 19.25182      -146.5 45.73156       15.13494 53.35757       21.85185 15.18979 3.618207 14.43591 4.712912 0.7538738      5.941629 0.08 
1 1 1 -20 9  32 o 7.029780 3.043314  5.796330       10.99897 4.262536      18.9   5.929226       13.03358 5.467528       20.50100 7.302344 3.232328 7.956102 3.718615 -0.6537576     4.927072 0.01 
1 1 1 -20 9  33 o 8.385733 3.881452  14.55589       21.50212 1.937510      86.4   0.000000       0.000000 14.55589       21.50212 ?        ?        8.385733 3.881452 ?              ?        0.00 
1 1 1 -20 10 1  o 18.02786 3.198928  47.00546       15.52232 62.09853      -32.8  66.34734       18.65998 3.553989       27.96816 21.50092 3.203991 11.92557 4.995320 9.575349       5.934541 0.04 
1 1 1 -20 10 2  o 103.2191 1.592137  1490.432       45.91464 7.372921      -173.0 1520.990       66.96985 1463.328       63.07157 104.1921 2.300561 102.2098 2.208668 1.982323       3.189168 0.03 
1 1 1 -20 10 3  o 9.718898 3.496612  11.13856       12.11042 23.21974      56.9   43.60664       18.00261 -15.69911      16.36739 17.26261 3.832578 7.140772 3.332630 10.12183       5.078886 0.01 
1 1 1 -20 10 4  o 102.6254 1.573298  1473.374       45.11038 19.49767      -112.4 1500.540       66.22317 1449.855       61.61701 103.4842 2.290472 101.7376 2.167746 1.746658       3.153630 0.07 
1 1 1 -20 10 5  o 104.5613 1.570325  1529.543       45.87452 29.48509      72.9   1518.563       66.51845 1539.502       63.35018 104.0996 2.287086 104.8321 2.162932 -0.7324982     3.147862 0.11 
1 1 1 -20 10 6  o 118.7994 2.284122  1977.888       75.81315 45.06862      -86.6  0.000000       0.000000 1977.888       75.81315 ?        ?        118.7994 2.284122 ?              ?        0.20 
1 1 1 -20 10 7  o 50.10038 1.397769  351.3518       19.54621 38.31015      -47.9  366.3452       30.43506 340.8265       25.50010 51.09110 2.136869 49.30535 1.854436 1.785751       2.829336 0.08 
1 1 1 -20 10 8  o 41.00613 1.435518  235.5101       16.42093 46.19231      111.7  216.5202       25.45318 249.0488       21.49162 39.22911 2.332859 42.13638 1.829944 -2.907269      2.964950 0.08 
1 1 1 -20 10 9  o 26.62689 1.751779  99.68558       12.95959 31.21857      -81.1  101.9456       21.67679 98.42842       16.16708 26.77309 2.946574 26.40674 2.211618 0.3663521      3.684230 0.04 
1 1 1 -20 10 10 o 29.89424 2.121292  125.8888       17.60226 54.74488      89.4   139.3905       26.34668 115.0033       23.65672 31.33370 3.048038 28.43726 3.023839 2.896437       4.293499 0.07 
1 1 1 -20 10 11 o 11.28436 3.197253  18.39532       10.53768 12.74394      -120.1 53.62494       19.89506 4.657986       12.42346 19.14567 3.852866 8.492972 3.416833 10.65270       5.149692 0.01 
1 1 1 -20 10 12 o 57.82988 1.600024  468.5743       25.82689 46.58643      65.0   455.4637       32.56581 490.7980       42.39939 56.95991 2.049700 59.04866 2.576233 -2.088753      3.292149 0.13 
1 1 1 -20 10 13 o 28.27007 1.639045  112.3025       12.89028 7.435342      -160.1 125.2396       19.95538 103.0393       16.88589 29.76238 2.420720 27.00030 2.259126 2.762079       3.311123 0.01 
1 1 1 -20 10 14 o 22.78341 1.915178  73.30813       12.07824 21.83598      -89.1  88.18846       19.50268 64.04984       15.38344 24.85647 2.860390 21.16967 2.659474 3.686800       3.905718 0.03 
1 1 1 -20 10 15 o 31.75382 1.626836  141.6797       14.38469 23.20722      22.5   144.7482       22.71193 139.6244       18.58819 31.96054 2.565004 31.45681 2.127522 0.5037308      3.332505 0.05 
1 1 1 -20 10 16 o 59.51226 1.437606  496.2057       23.90326 24.69410      -93.3  0.000000       0.000000 496.2057       23.90326 ?        ?        59.51226 1.437606 ?              ?        0.09 
1 1 1 -20 10 17 o 41.33943 1.218994  239.5320       14.06378 48.07695      136.7  226.5608       26.38484 244.6799       16.62190 40.01582 2.370623 41.75602 1.426886 -1.740192      2.766922 0.13 
1 1 1 -20 10 18 o 63.91536 1.201187  572.3576       21.44997 60.44138      15.3   609.1086       38.29147 555.5516       25.89408 65.70847 2.088439 62.92352 1.472912 2.784943       2.555591 0.28 
1 1 1 -20 10 19 o 58.41757 1.199757  478.4567       19.58158 18.75808      -106.2 487.5534       35.50568 474.4805       23.47429 58.69126 2.169009 58.12684 1.445456 0.5644150      2.606520 0.10 
1 1 1 -20 10 20 o 12.46507 2.157899  22.62184       7.243124 31.88495      111.1  36.25820       19.95420 20.55245       7.773310 15.43427 4.408543 11.81308 2.436162 3.621184       5.036877 0.04 
1 1 1 -20 10 21 o 32.92376 5.471056  171.3401       48.56034 11.38218      -140.3 171.3401       48.56034 0.000000       0.000000 32.92376 5.471056 ?        ?        ?              ?        0.04 
1 1 1 -20 10 22 o 28.27087 1.390310  112.8911       10.94781 14.52492      -52.8  99.42536       22.82506 116.9146       12.47664 25.90640 3.223005 28.73093 1.560161 -2.824528      3.580763 0.05 
1 1 1 -20 10 23 o 10.65888 1.973495  16.70086       5.660646 13.06186      -34.6  22.81077       7.497945 8.602859       8.632043 12.43008 2.241470 8.211745 2.952347 4.218334       3.706824 0.02 
1 1 1 -20 10 24 o 17.39782 1.491358  43.24342       7.179295 19.17943      148.5  45.29536       9.716066 40.77579       10.65486 17.65537 2.005190 16.61659 2.361478 1.038782       3.097961 0.05 
1 1 1 -20 10 25 o 12.31385 2.084841  22.53373       6.916936 19.66680      -24.6  17.67668       9.413427 28.23372       10.19761 10.65756 3.022643 13.54370 2.787918 -2.886137      4.112038 0.04 
1 1 1 -20 10 26 o 8.451371 2.456356  10.94190       6.144381 12.58812      152.3  10.22397       8.040369 11.94972       9.526324 8.358378 2.861130 8.980709 3.112675 -0.6223307     4.227861 0.02 
1 1 1 -20 10 27 o 23.15892 1.433424  77.37825       9.229326 12.86881      -146.7 80.94193       12.68324 73.36743       13.45544 23.37242 1.960343 22.07542 2.211356 1.297001       2.955172 0.06 
1 1 1 -20 10 28 o 16.72851 2.358654  43.46630       10.71822 24.07214      60.0   60.84368       20.93166 37.29061       12.47827 18.00364 4.233027 14.95646 3.088506 3.047176       5.239980 0.08 
1 1 1 -20 10 29 o 19.97319 1.771862  59.90942       9.785050 11.11735      -107.2 84.01292       13.41290 32.48688       14.30660 23.38289 2.074628 13.08570 3.731332 10.29719       4.269300 0.05 
1 1 1 -20 10 30 o 22.90823 2.570075  86.55205       16.16601 9.835845      154.6  86.55205       16.16601 0.000000       0.000000 22.90823 2.570075 ?        ?        ?              ?        0.05 
1 1 1 -20 10 31 o 9.329720 3.384881  17.23983       11.37851 10.21794      -11.9  25.60229       13.99238 0.9136100      19.55092 10.82625 3.771232 7.675745 3.601659 3.150506       5.214799 0.02 
1 1 1 -20 10 32 o 9.497067 4.217030  24.00518       22.35714 11.16011      -100.2 0.000000       0.000000 24.00518       22.35714 ?        ?        9.497067 4.217030 ?              ?        0.03 
1 1 1 -20 10 33 o 8.041052 3.455386  13.09574       13.97576 3.662381      117.5  13.09574       13.97576 0.000000       0.000000 8.041052 3.455386 ?        ?        ?              ?        0.01 
1 1 1 -20 11 1  o 27.50104 2.345166  106.7808       17.84736 41.33945      -177.5 103.6095       22.37353 112.3297       29.59494 26.99114 3.018525 27.96299 3.893571 -0.9718437     4.926600 0.04 
1 1 1 -20 11 2  o 96.18778 1.565718  1294.430       42.07695 37.40387      28.1   1325.699       61.73000 1267.293       57.50590 97.26137 2.271669 95.10872 2.164119 2.152649       3.137498 0.13 
1 1 1 -20 11 3  o 110.0539 1.622311  1694.700       49.88277 67.64701      34.3   1702.558       72.09335 1687.482       69.09209 110.2126 2.341279 109.7371 2.253534 0.4755020      3.249616 0.26 
1 1 1 -20 11 4  o 115.7898 2.267929  1878.915       73.36868 62.12132      -140.2 1895.970       103.3601 1861.595       104.1625 116.0906 3.189752 115.0186 3.244643 1.071991       4.549970 0.26 
1 1 1 -20 11 5  o 50.28597 1.468542  354.0307       20.61003 39.65607      165.7  370.6616       32.16059 342.4408       26.84757 51.37951 2.245812 49.41306 1.948519 1.966454       2.973281 0.07 
1 1 1 -20 11 6  o 87.41425 1.473698  1068.982       35.99163 24.27320      -23.1  1127.767       54.99334 1024.935       47.60257 89.70715 2.194180 85.54356 1.991738 4.163597       2.963351 0.08 
1 1 1 -20 11 7  o 108.2003 1.847393  1639.313       55.84686 56.08646      0.5    1741.092       110.8139 1604.661       64.65843 111.0944 3.574841 107.0040 2.162790 4.090424       4.178175 0.24 
1 1 1 -20 11 8  o 36.17241 1.536541  183.4241       15.49323 59.91718      143.8  184.6426       25.49201 182.7104       19.51007 36.18399 2.537693 36.06400 1.943486 0.1199951      3.196408 0.09 
1 1 1 -20 11 9  o 22.06073 1.976606  68.73043       12.05393 36.22654      -45.9  75.50502       20.96946 65.38716       14.73098 22.91061 3.377136 21.43989 2.506467 1.470718       4.205642 0.03 
1 1 1 -20 11 10 o 45.38204 1.527358  288.5749       19.33822 40.21928      147.6  289.7045       34.01779 288.0356       23.50576 45.32688 2.698420 45.30654 1.860921 0.2033615E-01  3.277880 0.08 
1 1 1 -20 11 11 o 40.75055 1.455033  232.7032       16.53939 47.42222      57.4   212.0013       25.50035 247.7359       21.72993 38.79062 2.364155 42.00785 1.856054 -3.217236      3.005689 0.09 
1 1 1 -20 11 12 o 75.98985 1.634743  808.7457       34.70689 67.77464      -28.6  829.4949       44.54330 776.6831       55.37067 76.87022 2.075923 74.26137 2.673100 2.608849       3.384511 0.26 
1 1 1 -20 11 13 o 51.50109 1.378925  371.5463       19.82334 43.10157      139.2  392.2962       30.74480 356.7820       25.93401 52.82811 2.087139 50.41137 1.844434 2.416737       2.785334 0.13 
1 1 1 -20 11 14 o 16.49259 2.552002  39.17476       11.37988 5.730599      -38.2  28.94917       18.20322 45.73505       14.58026 14.16310 4.257136 17.75200 3.049579 -3.588902      5.236711 0.01 
1 1 1 -20 11 15 o 19.89539 1.643463  55.87466       9.053896 20.37783      89.2   36.28468       23.09429 59.43236       9.841748 15.80020 4.804965 20.51163 1.733577 -4.711421      5.108128 0.02 
1 1 1 -20 11 16 o 48.84523 1.180523  334.0407       16.11044 19.27182      80.5   389.6964       31.09490 313.6189       18.83564 52.58482 2.120850 47.28281 1.427460 5.302010       2.556491 0.06 
1 1 1 -20 11 17 o 32.28481 1.394343  146.4213       12.54739 17.92914      8.9    121.9929       34.73647 150.0870       13.45591 28.69965 4.478259 32.67606 1.477739 -3.976406      4.715773 0.04 
1 1 1 -20 11 18 o 52.73895 1.294513  390.0780       19.07431 37.58127      -166.2 372.9683       43.78886 394.0847       21.19034 51.01563 3.086642 52.96657 1.433259 -1.950943      3.403173 0.17 
1 1 1 -20 11 19 o 26.79615 1.425628  101.1723       10.63466 29.20711      17.3   93.15978       22.99719 103.3518       11.99415 25.22319 3.345791 27.05537 1.593798 -1.832180      3.706010 0.08 
1 1 1 -20 11 20 o 11.83027 2.487454  20.68438       7.960399 9.621183      19.4   32.32213       19.48992 18.35425       8.720985 14.60406 4.408433 11.10054 2.809861 3.503525       5.227772 0.01 
1 1 1 -20 11 21 o 42.02269 1.247144  248.5035       14.62616 18.95434      -106.2 265.2781       29.65142 243.1096       16.81407 42.96292 2.480800 41.50979 1.452048 1.453136       2.874510 0.09 
1 1 1 -20 11 22 o 20.48145 3.298549  63.10159       18.23438 12.96054      39.6   40.37148       45.66589 67.41312       19.88871 16.77608 6.615542 21.09540 3.496886 -4.319313      7.482888 0.03 
1 1 1 -20 11 23 o 34.65889 1.245703  169.6388       12.04296 16.73246      -107.0 187.5761       19.90306 159.2784       15.12622 36.15613 1.977808 33.45615 1.623086 2.699978       2.558541 0.08 
1 1 1 -20 11 24 o 30.97044 1.302285  136.0190       11.24331 6.458875      138.4  154.4214       17.77901 123.7549       14.51408 32.70376 1.954723 29.34900 1.778395 3.354759       2.642656 0.03 
1 1 1 -20 11 25 o 18.10444 1.517558  47.15028       7.605540 4.784294      158.6  54.26627       10.02023 37.47897       11.68161 19.28690 1.883513 15.59966 2.782322 3.687235       3.359901 0.01 
1 1 1 -20 11 26 o 10.44186 2.179057  16.66832       6.151267 3.387115      147.9  14.65175       7.759052 20.08005       10.09231 9.635549 2.748012 11.12318 3.121118 -1.487634      4.158479 0.01 
1 1 1 -20 11 27 o 7.518442 2.559177  8.398719       6.431137 12.16909      40.2   17.20797       8.283360 -4.969566      10.20410 10.30111 2.803710 5.883319 2.705438 4.417791       3.896176 0.02 
1 1 1 -20 11 28 o 7.445601 2.696755  8.145954       7.218392 5.563518      127.2  6.367170       9.089709 11.18301       11.87723 7.320801 2.930415 8.695088 3.390131 -1.374287      4.481108 0.01 
1 1 1 -20 11 29 o 8.407972 3.222692  11.34583       10.59882 9.153156      -93.8  11.86509       20.48306 11.15596       12.38589 9.272018 4.080298 8.514482 3.416450 0.7575359      5.321744 0.02 
1 1 1 -20 11 30 o 20.32180 2.352083  67.11214       13.10817 2.844196      105.7  61.20201       15.77004 80.32282       23.57745 18.40545 3.181797 18.97680 4.513164 -0.5713539     5.522000 0.01 
1 1 1 -20 11 32 o 6.344866 2.978696  -1.919099      13.40199 9.989969      -169.2 -1.919099      13.40199 0.000000       0.000000 6.344866 2.978696 ?        ?        ?              ?        0.01 
1 1 1 -20 12 1  o 59.46615 1.517246  495.1224       25.18731 31.67217      -148.3 523.9255       37.13024 470.5707       34.28064 61.09973 2.178579 57.90800 2.122437 3.191727       3.041537 0.07 
1 1 1 -20 12 2  o 48.75893 1.798168  333.3208       24.45404 27.88037      -23.0  342.4548       30.88332 317.9684       40.03909 49.37411 2.244664 47.46034 3.035464 1.913769       3.775256 0.05 
1 1 1 -20 12 3  o 94.56687 1.715826  1251.851       45.33390 58.19662      -174.3 1282.950       77.67596 1235.786       55.82850 95.50583 2.914435 93.90621 2.127898 1.599617       3.608584 0.21 
1 1 1 -20 12 4  o 55.69483 1.715710  434.6272       26.66560 45.82941      141.8  445.0830       34.20190 418.4196       42.58235 56.31015 2.178074 54.50729 2.805614 1.802853       3.551827 0.10 
1 1 1 -20 12 5  o 66.27319 1.439247  614.4625       26.64919 48.24368      -20.0  604.4325       39.83903 622.5849       35.85093 65.63247 2.175604 66.64330 1.927479 -1.010834      2.906618 0.13 
1 1 1 -20 12 6  o 77.92902 1.446671  849.6513       31.49777 17.62988      115.6  843.0136       46.98561 855.0690       42.44832 77.52005 2.171541 78.12911 1.944629 -0.6090622     2.914991 0.06 
1 1 1 -20 12 7  o 44.44069 1.473952  276.6504       18.27568 50.36188      174.0  279.0507       29.21361 275.1069       23.42575 44.53917 2.356025 44.27653 1.898099 0.2626381      3.025497 0.10 
1 1 1 -20 12 8  o 45.58728 1.688299  291.3690       21.46609 26.26094      14.2   280.5379       51.85941 293.6084       23.58109 44.30340 4.241397 45.74594 1.848826 -1.442539      4.626836 0.05 
1 1 1 -20 12 9  o 115.5780 1.899206  1871.800       61.32788 16.10444      108.9  1885.620       77.01267 1847.845       101.3925 115.9033 2.378239 114.4804 3.173094 1.422882       3.965419 0.09 
1 1 1 -20 12 10 o 85.20744 1.598560  1016.608       38.05549 46.55120      -84.5  1008.714       66.02888 1020.535       46.56783 84.62700 2.796475 85.32257 1.953490 -0.6955719     3.411217 0.19 
1 1 1 -20 12 11 o 70.13866 1.395206  688.5573       27.34051 38.94987      -54.7  678.1450       41.29113 696.6864       36.48416 69.48451 2.129466 70.47488 1.854542 -0.9903641     2.823819 0.15 
1 1 1 -20 12 12 o 51.03505 1.386667  364.8830       19.75372 31.34809      -61.3  361.8135       30.61175 367.0732       25.85800 50.71618 2.165366 51.13676 1.812753 -0.4205742     2.823984 0.09 
1 1 1 -20 12 13 f 20.03422 2.606301  57.45784       14.24292 21.87983      111.5  69.47848       19.69085 44.26731       20.62679 21.91873 3.319195 17.27503 4.292592 4.643703       5.426177 0.03 
1 1 1 -20 12 14 o 9.021609 3.295188  9.397496       10.80903 12.26509      -117.4 17.00260       18.64066 5.544968       13.26727 11.92278 4.331450 8.841747 3.539963 3.081029       5.593997 0.01 
1 1 1 -20 12 15 o 53.01466 1.186497  393.5002       17.57412 33.53274      65.9   389.6605       31.54112 395.2289       21.16367 52.57804 2.151694 53.08535 1.428237 -0.5073128     2.582566 0.12 
1 1 1 -20 12 16 o 11.54415 2.286410  19.44511       7.113481 32.76908      168.0  7.497391       18.71785 21.46199       7.690489 10.37181 4.186494 12.13046 2.354091 -1.758649      4.802966 0.03 
1 1 1 -20 12 17 o 31.01291 1.318910  135.1263       11.40186 1.872596      174.5  150.1243       24.48363 130.9730       12.88424 32.40199 2.729908 30.50358 1.516565 1.898407       3.122878 0.00 
1 1 1 -20 12 18 o 10.56119 2.540334  16.47902       7.403812 36.21698      -34.4  1.251249       28.05799 17.61869       7.675869 11.38834 4.894895 10.91933 2.560692 0.4690132      5.524232 0.03 
1 1 1 -20 12 19 o 21.73749 1.810221  67.15724       10.89421 47.94924      -116.0 90.67350       27.94671 62.94337       11.83007 24.47954 4.239666 20.98976 2.043120 3.489780       4.706284 0.10 
1 1 1 -20 12 20 o 28.19241 1.388397  112.1294       10.90231 28.69087      -113.0 101.9325       25.27794 114.4596       12.08401 26.17711 3.547497 28.45589 1.525522 -2.278780      3.861600 0.09 
1 1 1 -20 12 21 o 29.61006 1.379633  123.8261       11.38199 40.50618      70.3   113.4265       25.01733 126.5406       12.78143 27.63373 3.305857 29.89501 1.535421 -2.261282      3.645025 0.14 
1 1 1 -20 12 22 o 20.19576 1.717800  58.32784       9.600778 5.938859      124.8  9.107993       21.98749 69.92285       10.67189 10.82193 4.472294 22.11805 1.740991 -11.29612      4.799215 0.02 
1 1 1 -20 12 23 o 8.533581 2.448741  10.87953       6.142723 15.19656      -147.9 11.56962       6.507611 5.238362       18.60595 8.788026 2.520001 9.593294 4.049620 -0.8052683     4.769678 0.02 
1 1 1 -20 12 24 o 7.517501 2.387004  8.240137       5.631729 19.68667      37.9   12.22623       7.073728 1.339720       9.307060 8.978300 2.642880 6.703543 2.848450 2.274757       3.885676 0.02 
1 1 1 -20 12 25 o 29.13840 1.291170  121.0769       10.48528 9.799411      -34.9  126.9412       15.04493 115.5384       14.62102 29.53617 1.832183 28.15051 1.869599 1.385654       2.617688 0.05 
1 1 1 -20 12 26 o 23.42161 1.418981  79.05207       9.241916 14.62205      33.2   95.52975       12.87379 61.52987       13.27555 25.51161 1.818081 20.07607 2.415263 5.435541       3.023064 0.06 
1 1 1 -20 12 27 o 23.14821 1.508478  78.04144       9.702756 11.77750      171.4  70.26322       12.64115 89.19469       15.13726 21.53082 2.129282 24.15263 2.269825 -2.621805      3.112226 0.05 
1 1 1 -20 12 28 o 24.57928 1.545586  88.95190       10.56012 12.14722      -22.5  113.4391       15.14106 65.75820       14.73573 27.31144 1.998096 20.11608 2.689214 7.195354       3.350262 0.06 
1 1 1 -20 12 29 o 12.24990 2.973718  26.44984       10.07383 5.297019      -117.7 38.85749       12.95096 7.442418       16.02946 14.65321 3.248714 8.251107 3.620997 6.402101       4.864748 0.01 
1 1 1 -20 12 30 o 12.83622 4.652787  43.96175       21.49280 13.79810      51.1   0.000000       0.000000 43.96175       21.49280 ?        ?        12.83622 4.652787 ?              ?        0.05 
1 1 1 -20 12 31 o 8.707111 3.410675  15.21928       12.06764 12.79623      -120.0 25.53975       14.60563 -6.981936      21.42196 10.46545 3.829182 7.180263 3.475919 3.285189       5.171523 0.03 
1 1 1 -20 12 32 o 10.44381 3.879714  27.95403       15.09038 8.413406      -176.2 27.95403       15.09038 0.000000       0.000000 10.44381 3.879714 ?        ?        ?              ?        0.02 
1 1 1 -20 13 1  f 43.13866 1.647462  260.9258       19.81956 34.33885      155.9  243.6434       28.21328 277.7643       27.84846 41.58987 2.438738 44.44178 2.250165 -2.851910      3.318236 0.06 
1 1 1 -20 13 2  o 65.28486 1.611999  596.6434       29.40276 45.11265      -29.4  603.6625       48.53976 592.5751       36.95402 65.49721 2.658075 64.98970 2.037714 0.5075073      3.349275 0.12 
1 1 1 -20 13 3  o 33.66597 1.730006  159.1235       16.21776 22.41045      4.2    173.5956       24.63050 148.0470       21.54807 35.07240 2.530621 32.39279 2.397947 2.679611       3.486286 0.03 
1 1 1 -20 13 4  o 38.99388 1.929927  213.5618       20.96026 29.16886      140.5  221.4255       26.84639 201.2845       33.54467 39.64479 2.435512 37.66882 3.218153 1.975975       4.035867 0.05 
1 1 1 -20 13 5  o 64.27964 1.448502  578.1951       26.01377 50.83371      4.3    613.0116       40.21133 553.1365       34.11409 66.07926 2.181061 62.79797 1.946714 3.281292       2.923478 0.14 
1 1 1 -20 13 6  o 64.43976 1.420791  581.0687       25.57966 18.79162      112.6  593.9233       38.96698 571.3349       33.90844 65.04270 2.147252 63.82653 1.903625 1.216175       2.869578 0.06 
1 1 1 -20 13 7  o 47.55661 1.464997  316.8316       19.44197 34.91002      -127.1 333.3142       31.54487 306.7353       24.68852 48.67675 2.326243 46.74736 1.894207 1.929386       2.999905 0.08 
1 1 1 -20 13 8  o 17.64720 2.983497  45.04045       14.18622 41.85628      112.4  62.56916       20.46211 28.81767       19.68512 20.73936 3.665408 14.27316 4.453386 6.466208       5.767830 0.04 
1 1 1 -20 13 9  o 97.80762 1.514626  1339.374       41.38939 82.81107      -89.8  1327.033       60.72458 1350.081       56.56356 97.22755 2.235447 98.10361 2.063673 -0.8760605     3.042362 0.39 
1 1 1 -20 13 10 o 14.54343 3.293376  31.05165       13.06992 46.73232      3.6    0.000000       0.000000 31.05165       13.06992 ?        ?        14.54343 3.293376 ?              ?        0.04 
1 1 1 -20 13 11 o 15.04584 2.610199  32.76648       10.57475 8.961027      -104.7 28.58507       18.22914 34.88728       12.98241 14.09937 4.265051 15.44835 3.115537 -1.348975      5.281783 0.01 
1 1 1 -20 13 12 o 48.56448 1.489872  330.7014       20.19131 24.86366      167.9  293.3330       35.14473 349.1126       24.66893 45.52102 2.776567 49.86118 1.773656 -4.340164      3.294719 0.07 
1 1 1 -20 13 13 o 16.21104 2.517712  37.89206       11.03342 29.39232      -11.4  28.28856       18.68291 43.03513       13.67228 14.03565 4.331905 17.21298 2.949018 -3.177329      5.240430 0.03 
1 1 1 -20 13 14 o 66.84163 1.634870  626.8343       30.53100 13.65175      15.0   651.4219       40.06370 592.7771       47.15176 68.01015 2.111022 64.73304 2.612487 3.277107       3.358795 0.06 
1 1 1 -20 13 15 o 35.54550 1.571303  177.6655       15.56614 24.04161      135.0  164.5435       25.49033 185.4689       19.65703 33.98293 2.707111 36.25652 1.947682 -2.273582      3.334953 0.06 
1 1 1 -20 13 16 o 30.29225 1.336425  128.9445       11.28279 22.37737      -21.0  124.7263       24.31467 130.1020       12.73714 29.44443 2.997404 30.40448 1.504090 -0.9600487     3.353613 0.06 
1 1 1 -20 13 17 o 25.46102 1.461518  91.36956       10.35291 33.23096      -65.5  73.49847       24.45885 95.27032       11.42706 22.13362 4.106395 25.98117 1.581712 -3.847549      4.400488 0.08 
1 1 1 -20 13 18 o 88.97633 1.475669  1113.502       36.68378 30.03096      134.6  1225.911       58.78402 1041.807       46.94686 92.93293 2.264012 85.84292 1.957452 7.090012       2.992887 0.26 
1 1 1 -20 13 19 o 25.46197 1.476123  91.59846       10.45585 29.31168      -131.8 102.4051       26.32184 89.57377       11.39331 26.19971 3.698680 25.14682 1.630436 1.052891       4.042098 0.08 
1 1 1 -20 13 20 o 33.93796 1.364478  162.4719       12.91150 20.45740      39.5   126.4235       31.99004 169.4870       14.11200 28.82157 4.087206 34.63957 1.461444 -5.818001      4.340630 0.08 
1 1 1 -20 13 21 o 29.98804 1.474249  127.3728       12.31393 6.482388      103.1  143.8401       48.53024 126.2396       12.73056 28.92924 6.191322 29.83765 1.532247 -0.9084091     6.378107 0.03 
1 1 1 -20 13 22 o 53.81382 1.246154  408.6457       18.73598 17.30432      -35.9  419.3941       36.08503 404.6785       21.92260 53.73602 2.409666 53.42788 1.470031 0.3081474      2.822673 0.13 
1 1 1 -20 13 23 o 42.03993 1.150801  249.7319       13.50405 14.47121      110.1  287.6582       21.18196 223.7620       17.52797 44.82783 1.694299 39.58830 1.587947 5.239532       2.322116 0.09 
1 1 1 -20 13 24 o 11.73669 2.321544  20.91131       7.342865 2.574039      -169.9 23.47064       8.312480 11.82065       15.66626 12.38610 2.488524 9.817567 3.873793 2.568537       4.604240 0.01 
1 1 1 -20 13 25 o 17.41092 1.574287  44.01360       7.575360 16.07277      -33.8  54.17122       10.17105 31.35942       11.35239 19.15814 1.926329 13.99002 2.994793 5.168122       3.560833 0.05 
1 1 1 -20 13 26 o 21.42501 1.712877  67.39974       10.16784 13.54518      120.2  92.08670       14.76860 45.15330       14.01961 24.72363 2.159701 16.58600 3.140359 8.137630       3.811320 0.06 
1 1 1 -20 13 27 o 21.32813 1.599850  66.96552       9.463814 16.61014      -70.8  89.73247       13.25366 43.28149       13.51796 24.40306 1.960411 16.00572 3.135117 8.397345       3.697590 0.07 
1 1 1 -20 13 28 o 16.64526 2.139777  43.30461       9.721152 6.912746      113.7  54.13539       12.59403 27.33929       15.29057 18.26263 2.536646 11.65518 3.946356 6.607448       4.691300 0.03 
1 1 1 -20 13 29 o 7.892063 3.510828  5.715860       15.56852 9.905972      93.9   0.000000       0.000000 5.715860       15.56852 ?        ?        7.892063 3.510828 ?              ?        0.02 
1 1 1 -20 13 30 o 9.322088 3.385033  17.42869       11.38283 5.663148      -154.2 21.42230       13.79061 8.891657       20.16296 9.937512 3.705527 8.335690 3.822015 1.601822       5.323412 0.01 
1 1 1 -20 13 31 o 8.503154 3.621825  14.98640       15.10983 7.970315      19.6   14.98640       15.10983 0.000000       0.000000 8.503154 3.621825 ?        ?        ?              ?        0.02 
1 1 1 -20 13 32 o 8.759910 3.699696  18.68642       15.54223 2.961307      87.3   18.68642       15.54223 0.000000       0.000000 8.759910 3.699696 ?        ?        ?              ?        0.01 
1 1 1 -20 14 1  o 19.42120 3.568185  54.97961       18.64803 38.81531      157.9  107.2308       47.81506 45.60639       20.25169 26.64663 6.484887 17.57209 4.185169 9.074532       7.718122 0.03 
1 1 1 -20 14 2  o 45.49284 1.560854  290.1251       19.80945 2.643642      -107.8 287.6166       29.10153 292.2910       27.04137 45.20131 2.312061 45.59444 2.128661 -0.3931313     3.142741 0.01 
1 1 1 -20 14 3  o 13.95558 3.327762  28.58219       12.79185 51.35355      11.2   8.014105       18.58904 47.08246       17.62986 10.50627 4.195658 17.93219 3.643300 -7.425919      5.556724 0.03 
1 1 1 -20 14 4  f 16.85089 2.817229  41.01838       12.79555 14.22934      83.9   29.55732       19.37754 49.87960       17.03856 14.39219 4.406212 18.50940 3.420780 -4.117209      5.578211 0.01 
1 1 1 -20 14 5  o 32.00093 2.681464  145.0208       23.75403 39.57403      -141.1 145.0208       23.75403 0.000000       0.000000 32.00093 2.681464 ?        ?        ?              ?        0.06 
1 1 1 -20 14 6  o 7.945477 3.394951  -0.3113133     13.35048 31.65122      -145.3 -23.21418      18.93199 22.34372       18.82928 7.264860 3.449339 12.95756 4.379306 -5.692697      5.574609 0.01 
1 1 1 -20 14 7  o 38.89297 1.534017  212.1421       16.63641 23.29207      63.2   213.3652       26.74200 211.3700       21.24887 38.88388 2.474414 38.77301 1.967968 0.1108665      3.161586 0.04 
1 1 1 -20 14 8  o 29.00985 1.714802  118.3394       13.83657 36.03978      -118.8 100.0294       23.09286 128.5945       17.28230 26.43086 3.191754 30.20285 2.060399 -3.771996      3.799018 0.05 
1 1 1 -20 14 9  o 82.78712 1.457201  959.7403       33.70490 17.90627      111.4  965.3721       51.21714 955.4383       44.76382 82.87012 2.214093 82.52436 1.941486 0.3457565      2.944754 0.08 
1 1 1 -20 14 10 o 58.71472 1.496776  483.2214       24.53355 14.76805      45.3   534.5306       45.19555 461.7861       29.21211 61.54161 2.634645 57.34920 1.825485 4.192413       3.205269 0.05 
1 1 1 -20 14 11 o 46.24279 1.822376  300.5161       23.49858 21.88329      -174.8 0.000000       0.000000 300.5161       23.49858 ?        ?        46.24279 1.822376 ?              ?        0.06 
1 1 1 -20 14 12 o 72.13549 1.401707  729.0453       28.24990 20.51331      -127.5 746.3333       43.51486 716.4510       37.14079 72.81269 2.141370 71.40555 1.863286 1.407143       2.838539 0.09 
1 1 1 -20 14 13 o 33.66375 1.581505  159.3259       14.83297 32.22699      -7.1   180.9100       25.40653 148.1646       18.26991 35.69935 2.564349 32.39235 2.028942 3.306999       3.269938 0.07 
1 1 1 -20 14 14 o 30.36848 1.344712  129.5348       11.38112 8.203082      24.5   110.5319       24.16439 134.9519       12.90171 27.68792 3.181484 30.97868 1.495056 -3.290760      3.515257 0.02 
1 1 1 -20 14 15 o 31.64134 1.325974  140.6604       11.69599 12.80325      -57.2  132.1068       24.50070 143.1850       13.31056 30.32573 2.928093 31.89965 1.497662 -1.573919      3.288879 0.03 
1 1 1 -20 14 16 o 21.10051 4.214624  67.15690       23.97624 13.61993      -146.3 67.15690       23.97624 0.000000       0.000000 21.10051 4.214624 ?        ?        ?              ?        0.03 
1 1 1 -20 14 17 o 28.52294 1.390989  114.5956       11.05140 26.35460      50.9   146.4318       26.71345 108.0218       12.13889 31.79165 3.044666 27.65769 1.577455 4.133961       3.429046 0.07 
1 1 1 -20 14 18 o 14.56355 1.878347  30.48253       7.465028 39.60982      -147.2 70.97411       24.19194 26.22122       7.848011 21.56354 4.166303 13.42576 2.165924 8.137775       4.695669 0.06 
1 1 1 -20 14 19 o 10.92325 2.409698  17.71505       7.156362 17.61937      99.1   26.74688       23.32097 16.77615       7.519134 13.71670 4.861386 10.60580 2.565725 3.110900       5.496910 0.02 
1 1 1 -20 14 20 o 26.80814 1.515068  101.8777       11.30156 27.59276      86.2   46.65446       44.88380 105.6159       11.67781 17.36234 6.637569 27.29110 1.537766 -9.928761      6.813373 0.09 
1 1 1 -20 14 21 o 30.02619 1.425804  127.7871       11.92693 42.37124      -78.4  113.7811       30.43381 130.3286       12.96392 26.91932 4.182208 30.28880 1.536970 -3.369478      4.455687 0.16 
1 1 1 -20 14 22 o 10.95518 2.546452  18.23967       7.645623 10.49014      90.9   51.39057       25.72009 15.02634       8.007600 17.26110 5.028130 9.928789 2.778036 7.332308       5.744525 0.02 
1 1 1 -20 14 23 o 7.464932 2.214988  8.293246       4.952392 3.283222      -84.2  5.516650       6.125034 13.53574       8.416300 6.708230 2.475443 9.419387 2.907540 -2.711157      3.818587 0.00 
1 1 1 -20 14 24 o 10.66702 2.020658  17.13779       5.801685 4.435301      -75.6  9.419079       7.314717 30.22932       9.526214 8.029599 2.729386 14.02010 2.524814 -5.990504      3.718096 0.01 
1 1 1 -20 14 25 o 15.49664 1.724771  35.33593       7.341191 11.10702      -120.8 40.88979       9.388042 26.59482       11.77769 16.50152 2.082587 12.61912 3.302765 3.882400       3.904539 0.03 
1 1 1 -20 14 26 o 27.64574 2.464516  118.5812       18.83641 9.468111      -4.2   0.000000       0.000000 118.5812       18.83641 ?        ?        27.64574 2.464516 ?              ?        0.05 
1 1 1 -20 14 27 o 19.35121 1.998886  57.18776       10.65168 13.65158      66.4   75.89227       14.78975 37.02999       15.35355 21.85409 2.465212 13.95597 3.824742 7.898121       4.550376 0.06 
1 1 1 -20 14 28 o 9.235281 3.232111  15.32271       10.28467 6.799988      -131.4 18.55102       14.58310 12.12817       14.50665 9.830087 3.777035 8.752581 3.626333 1.077506       5.236056 0.01 
1 1 1 -20 14 29 o 16.73177 2.529874  47.08175       11.45749 8.794317      149.6  62.04874       15.48517 28.97595       17.03169 18.49603 3.106611 11.13776 4.124662 7.358263       5.163707 0.04 
1 1 1 -20 14 30 o 13.73000 3.968198  42.85587       16.07669 16.25077      -50.6  42.85587       16.07669 0.000000       0.000000 13.73000 3.968198 ?        ?        ?              ?        0.06 
1 1 1 -20 14 31 o 10.47329 3.954960  28.81917       15.81543 5.614639      167.8  28.81917       15.81543 0.000000       0.000000 10.47329 3.954960 ?        ?        ?              ?        0.02 
1 1 1 -20 15 1  o 18.76871 2.759256  50.68905       14.03742 12.17161      116.2  64.69015       20.51987 38.37340       19.24520 21.07066 3.615819 16.10937 4.224651 4.961290       5.560740 0.01 
1 1 1 -20 15 2  o 19.97967 3.180979  57.76272       17.16183 26.65158      -61.0  40.10412       46.66394 60.52479       18.45527 18.34166 6.820767 20.42686 3.349769 -2.085209      7.598936 0.03 
1 1 1 -20 15 3  o 11.78528 3.518868  19.91444       12.46839 34.97965      -122.0 19.18829       19.11362 20.45233       16.45047 12.40194 4.400516 12.29588 4.092613 0.1060572      6.009494 0.02 
1 1 1 -20 15 4  o 16.83805 2.738605  40.94479       12.44112 32.79103      85.0   48.04047       18.78893 35.40470       16.60212 18.06275 3.841413 15.48954 3.852371 2.573211       5.440332 0.03 
1 1 1 -20 15 5  o 33.44450 1.955873  157.4669       18.19603 16.95380      -83.9  182.5729       24.68769 127.6075       26.92359 35.94266 2.473521 29.86759 3.280355 6.075075       4.108410 0.03 
1 1 1 -20 15 6  o 65.99409 1.708760  610.8884       31.47977 14.52139      -38.2  613.6796       40.31350 606.5271       50.39274 66.05918 2.187287 65.54439 2.757994 0.5147934      3.520050 0.05 
1 1 1 -20 15 7  o 44.83559 1.464180  281.8484       18.31662 24.43854      -164.6 259.4637       28.07204 298.4437       24.17077 42.89006 2.351644 46.08426 1.881226 -3.194195      3.011518 0.06 
1 1 1 -20 15 8  o 32.72534 1.602785  150.4545       14.60990 31.67183      26.5   146.5542       24.36059 152.6453       18.25785 32.12241 2.740517 32.91279 1.994886 -0.7903862     3.389690 0.06 
1 1 1 -20 15 9  o 16.34199 2.583137  38.54148       11.40254 46.07228      164.4  58.01729       22.38845 31.72027       13.24974 19.78926 4.180542 14.67568 3.310526 5.113574       5.332590 0.04 
1 1 1 -20 15 10 o 30.99402 1.684803  135.1533       14.53456 18.15516      8.9    131.0641       26.86053 136.8464       17.28349 30.23330 3.229910 31.14379 1.996840 -0.9104881     3.797327 0.03 
1 1 1 -20 15 11 o 62.42757 1.387753  546.1306       24.20469 25.32385      -61.2  553.3494       38.02146 541.2115       31.38620 62.65916 2.175166 62.05125 1.812354 0.6079063      2.831249 0.10 
1 1 1 -20 15 12 o 59.63445 1.398544  498.5556       23.30151 18.51396      112.4  504.6121       37.23834 494.6581       29.87252 59.79153 2.233077 59.30421 1.805017 0.4873199      2.871362 0.08 
1 1 1 -20 15 13 o 25.45555 1.427619  91.18224       10.11258 25.71906      -68.5  73.44083       23.84294 95.07375       11.16672 22.26320 3.979260 25.97883 1.545476 -3.715624      4.268842 0.05 
1 1 1 -20 15 14 o 51.79588 1.197797  376.0484       17.33362 8.906827      167.8  413.5372       33.85152 362.7260       20.17985 54.04152 2.246923 50.81518 1.422792 3.226337       2.659512 0.04 
1 1 1 -20 15 15 o 22.81756 1.738438  73.74210       10.99912 15.02052      17.6   58.93883       23.66663 77.82043       12.42219 19.67134 4.414840 23.40993 1.916021 -3.738592      4.812686 0.03 
1 1 1 -20 15 16 o 24.06867 1.487558  81.78644       9.954267 10.22588      -15.3  111.3005       25.94557 76.69229       10.77915 27.53219 3.448392 23.27188 1.668919 4.260315       3.831018 0.02 
1 1 1 -20 15 17 o 25.09543 2.342045  90.44287       16.23142 25.93231      -143.9 96.29205       26.77665 87.04504       20.40845 25.32031 3.910957 24.38244 3.063308 0.9378681      4.967841 0.07 
1 1 1 -20 15 18 o 43.54981 1.515823  267.8013       18.41548 15.29780      3.9    273.0991       32.80935 265.3646       22.25110 43.47363 2.714776 43.23980 1.846111 0.2338295      3.283007 0.08 
1 1 1 -20 15 19 o 14.21773 2.159123  29.49295       8.307376 12.93390      75.8   40.48606       44.26561 29.09163       8.457652 16.74834 6.540498 14.10223 2.219902 2.646115       6.906959 0.02 
1 1 1 -20 15 20 o 30.83278 1.363901  134.5100       11.72007 5.761715      167.6  111.6568       28.44839 139.1816       12.86231 26.89122 3.900175 31.33166 1.473476 -4.440447      4.169232 0.02 
1 1 1 -20 15 21 o 29.41943 1.411110  122.9236       11.56479 16.86288      -115.9 155.6621       28.71917 116.5874       12.63445 32.04608 3.252655 28.58680 1.588145 3.459274       3.619664 0.07 
1 1 1 -20 15 22 o 27.90741 1.506730  111.2842       11.70449 12.55275      -80.7  127.6457       31.68583 108.6989       12.59531 27.97554 4.182086 27.52136 1.645568 0.4541740      4.494189 0.05 
1 1 1 -20 15 23 o 18.50437 1.470545  49.25936       7.540139 14.01969      58.3   57.79814       10.69930 40.83435       10.62779 19.84238 1.955352 16.45285 2.381172 3.389532       3.081134 0.04 
1 1 1 -20 15 24 o 11.60037 2.034366  20.32318       6.353147 10.83887      50.6   18.60154       7.826889 23.64839       10.87749 10.85602 2.612324 11.99431 3.190603 -1.138285      4.123613 0.02 
1 1 1 -20 15 25 o 15.84331 1.748110  37.16273       7.609443 14.95823      -97.8  43.08646       10.27875 29.97923       11.31907 16.77984 2.249096 13.44846 3.079048 3.331376       3.813000 0.05 
1 1 1 -20 15 26 o 10.87099 2.318257  18.78190       6.826068 12.18887      8.4    23.69876       8.962969 11.99160       10.53301 11.98507 2.736977 8.726862 3.241452 3.258212       4.242412 0.03 
1 1 1 -20 15 27 o 7.474414 3.004726  7.414924       9.599413 14.37332      174.8  5.477077       10.34739 19.38366       25.71551 7.230485 3.034181 10.26195 4.541422 -3.031461      5.461755 0.02 
1 1 1 -20 15 28 o 21.68965 2.015509  73.53999       12.07398 6.972283      38.7   90.63318       16.32443 52.89593       17.94006 23.39715 2.537858 15.94068 4.027365 7.456470       4.760293 0.04 
1 1 1 -20 15 29 o 13.04100 4.072454  39.35442       16.45776 12.30067      -55.1  37.90794       19.29484 43.21696       31.52990 12.03187 4.401338 11.03795 4.947223 0.9939270      6.621691 0.04 
1 1 1 -20 15 30 o 7.089960 3.213651  4.481664       13.74064 10.62268      94.8   4.481664       13.74064 0.000000       0.000000 7.089960 3.213651 ?        ?        ?              ?        0.02 
1 1 1 -20 15 31 o 12.00948 4.076894  38.46743       16.31967 6.715729      -105.0 38.46743       16.31967 0.000000       0.000000 12.00948 4.076894 ?        ?        ?              ?        0.03 
1 1 1 -20 16 1  o 27.97638 2.047411  110.5868       15.89241 24.75884      117.4  111.7615       23.17883 109.5446       21.83210 27.94302 3.016742 27.69459 2.862783 0.2484322      4.158877 0.04 
1 1 1 -20 16 2  o 68.81863 1.494308  663.7184       28.73141 26.28990      -95.2  694.7970       43.06833 638.7956       38.56787 70.24745 2.197106 67.38847 2.050855 2.858986       3.005542 0.10 
1 1 1 -20 16 3  f 25.92414 3.052394  96.37226       21.68507 9.551364      -66.2  128.8488       48.52312 88.26726       24.24043 29.11185 6.158346 24.66165 3.626281 4.450199       7.146688 0.01 
1 1 1 -20 16 4  o 33.42854 1.725092  157.1657       16.05717 34.68603      79.9   158.4780       24.22246 156.1369       21.44662 33.42316 2.614738 33.22728 2.324889 0.1958771      3.498852 0.07 
1 1 1 -20 16 5  o 33.30743 1.652699  155.9491       15.33158 8.128496      107.2  170.5136       24.15189 146.1188       19.84214 34.69588 2.508446 32.15505 2.222329 2.540833       3.351275 0.02 
1 1 1 -20 16 6  o 26.12984 1.820918  96.29243       13.21028 8.801500      73.3   96.99879       20.85420 95.81903       17.07247 26.03513 2.917068 25.97845 2.378558 0.5668449E-01  3.763884 0.01 
1 1 1 -20 16 7  o 39.27480 1.514109  216.5369       16.58317 28.54537      -180.0 207.4967       26.06850 222.6819       21.49262 38.29284 2.449463 39.76741 1.940279 -1.474575      3.124828 0.07 
1 1 1 -20 16 8  o 59.05145 1.862163  490.2653       30.68427 31.73438      73.9   506.6487       44.58331 475.5203       42.29526 59.82944 2.673900 57.97446 2.617980 1.854980       3.742133 0.12 
1 1 1 -20 16 9  o 49.63098 1.413599  345.5353       19.58156 18.28016      22.0   349.5427       31.50256 343.0121       24.99735 49.75569 2.272166 49.38290 1.814872 0.3727837      2.908006 0.06 
1 1 1 -20 16 10 o 34.27836 1.610044  165.2784       15.37636 15.78206      176.4  185.6057       28.79769 157.1721       18.18569 36.06820 2.881688 33.36948 1.959226 2.698723       3.484637 0.04 
1 1 1 -20 16 11 o 48.41772 1.431813  329.1219       19.34747 19.24303      117.2  290.2727       30.94364 354.0579       24.79093 45.24501 2.457099 50.15453 1.771963 -4.909519      3.029387 0.07 
1 1 1 -20 16 12 o 38.06044 1.237656  203.2703       13.14337 16.46506      -142.4 202.0618       28.15662 203.6069       14.86192 37.63467 2.695675 38.06830 1.399718 -0.4336319     3.037412 0.05 
1 1 1 -20 16 13 o 32.84632 1.282785  151.5654       11.74940 24.21289      -120.6 135.3707       25.48908 155.9349       13.23993 30.64338 3.016246 33.29520 1.426596 -2.651821      3.336602 0.07 
1 1 1 -20 16 14 o 21.39416 1.885167  65.06417       11.15309 13.13743      18.0   47.91488       41.10704 66.42691       11.58775 18.15421 6.452230 21.60782 1.940083 -3.453613      6.737596 0.03 
1 1 1 -20 16 15 o 39.04049 1.257078  214.2157       13.69374 4.812379      1.2    245.0006       30.61640 206.5172       15.31053 41.32995 2.665634 38.29683 1.433454 3.033127       3.026615 0.02 
1 1 1 -20 16 16 o 49.48924 1.231789  344.0376       17.03170 21.92163      128.1  353.8526       35.12058 341.0196       19.47498 49.68701 2.538338 49.20763 1.418035 0.4793854      2.907574 0.12 
1 1 1 -20 16 17 o 31.08566 1.353753  136.2789       11.72919 29.38379      -55.4  157.4785       28.86360 132.0857       12.83687 32.74614 3.195466 30.56793 1.507734 2.178215       3.533308 0.11 
1 1 1 -20 16 18 o 36.14133 2.274126  187.7901       22.84663 17.66218      100.5  207.2046       49.06918 182.4165       25.81555 36.14689 4.991899 35.45276 2.624895 0.6941261      5.639958 0.08 
1 1 1 -20 16 19 o 4.990726 2.395432  -13.26494      9.667359 18.81177      139.1  38.20424       25.73074 -21.72446      10.43162 15.41179 5.118114 4.601359 2.268562 10.81043       5.598345 0.01 
1 1 1 -20 16 20 o 7.613564 2.639546  7.836684       6.850616 15.98822      -5.6   43.56058       26.29103 5.234497       7.095736 16.02966 5.164595 6.934224 2.642009 9.095439       5.801142 0.02 
1 1 1 -20 16 21 o 28.36437 1.440721  114.6540       11.37992 16.60327      179.7  117.0037       28.15758 114.1953       12.44126 27.13925 3.819015 28.25006 1.582610 -1.110809      4.133949 0.07 
1 1 1 -20 16 22 o 15.12376 2.173912  34.10216       8.922089 11.36032      -36.0  13.67494       23.18254 37.65390       9.666675 11.01146 4.575132 15.87415 2.241935 -4.862694      5.094910 0.03 
1 1 1 -20 16 23 o 9.265794 2.131967  13.14825       5.404369 18.19273      -2.4   10.11061       6.809947 18.31602       8.882323 8.167263 2.628210 10.69500 2.900132 -2.527733      3.913854 0.03 
1 1 1 -20 16 24 o 17.97412 1.575844  47.14773       7.833581 20.15074      -153.8 57.79157       10.84140 35.51964       11.33157 19.66728 2.000841 14.89516 2.826279 4.772125       3.462834 0.07 
1 1 1 -20 16 25 o 28.17509 2.600374  125.3796       20.23890 10.47247      110.8  0.000000       0.000000 125.3796       20.23890 ?        ?        28.17509 2.600374 ?              ?        0.06 
1 1 1 -20 16 26 o 24.49430 2.575979  96.74426       17.36506 9.500051      -62.5  0.000000       0.000000 96.74426       17.36506 ?        ?        24.49430 2.575979 ?              ?        0.05 
1 1 1 -20 16 27 o 8.213388 3.053220  11.23933       9.348800 0.9949656     -100.6 27.18025       12.15896 -11.81213      14.62140 11.92365 3.452441 6.115118 2.937931 5.808528       4.533298 0.00 
1 1 1 -20 16 28 o 11.70612 3.548681  28.01840       12.61036 1.794926      78.3   24.96042       14.00529 41.11627       28.98512 10.73945 3.770709 11.31969 4.920160 -0.5802345     6.198889 0.01 
1 1 1 -20 16 29 o 16.14525 3.342755  51.11826       14.58169 5.580314      38.8   70.13620       16.34848 -22.87845      32.24794 19.29585 3.140407 7.482253 3.738487 11.81360       4.882463 0.02 
1 1 1 -20 16 30 o 6.781799 3.182278  0.6084885      15.26464 4.980620      -174.3 0.6084885      15.26464 0.000000       0.000000 6.781799 3.182278 ?        ?        ?              ?        0.01 
1 1 1 -20 17 1  o 11.72584 3.550951  19.79568       12.63108 10.20426      162.7  12.44101       18.61938 26.06591       17.19197 11.11767 4.268849 13.44701 4.156369 -2.329342      5.958060 0.01 
1 1 1 -20 17 2  o 37.38477 1.874894  196.9071       19.52063 30.31921      -87.2  194.3160       25.30961 200.7116       30.66851 37.02435 2.460701 37.51418 2.949795 -0.4898376     3.841398 0.07 
1 1 1 -20 17 3  o 10.05000 3.436692  13.28988       11.59998 7.490300      78.7   17.09687       17.54100 10.33098       15.46425 11.73841 4.210031 10.16135 3.893237 1.577054       5.734252 0.00 
1 1 1 -20 17 4  o 46.88521 1.510618  308.6096       19.76214 9.979804      56.7   315.7080       30.62656 303.5457       25.86797 47.26269 2.326514 46.41203 1.999591 0.8506584      3.067740 0.03 
1 1 1 -20 17 5  o 59.38094 1.712265  495.5199       28.37756 47.90074      -72.9  547.3257       65.20036 483.4128       31.51954 61.70793 3.800232 58.60382 1.927678 3.104107       4.261186 0.19 
1 1 1 -20 17 6  o 26.36611 1.820083  98.14780       13.32523 33.53571      134.3  77.82417       20.89006 112.0900       17.30234 23.15251 3.324717 28.11661 2.220593 -4.964094      3.998096 0.06 
1 1 1 -20 17 7  o 26.24484 1.850913  97.30891       13.48486 28.52812      88.9   76.92352       23.50334 107.3123       16.46431 22.87528 3.811546 27.51406 2.159079 -4.638779      4.380582 0.05 
1 1 1 -20 17 8  o 6.431474 2.812299  -1.949464      9.591882 25.83824      42.3   13.14262       17.72714 -8.197168      11.40576 11.05204 4.184097 6.235454 2.864777 4.816584       5.070859 0.01 
1 1 1 -20 17 9  o 11.26268 3.485183  18.17126       12.08382 20.56009      157.7  21.41186       17.19390 15.00849       16.98621 12.47259 4.184689 11.23905 4.126651 1.233535       5.877148 0.02 
1 1 1 -20 17 10 o 32.88671 1.579280  152.2815       14.46836 50.04982      -104.2 137.0417       24.42698 160.5176       17.95728 30.91149 2.860839 33.70520 1.914798 -2.793707      3.442507 0.13 
1 1 1 -20 17 11 o 32.70737 1.255041  150.2395       11.44743 14.40145      -9.7   171.8034       25.97556 145.0420       12.75260 34.65896 2.703875 32.11095 1.425009 2.548008       3.056401 0.04 
1 1 1 -20 17 12 f 21.97853 1.686610  68.38660       10.27763 7.772295      131.0  56.84581       23.01293 71.26195       11.48681 19.33189 4.364476 22.40868 1.851231 -3.076794      4.740855 0.02 
1 1 1 -20 17 13 o 38.02084 1.250354  203.1051       13.26400 13.32240      -117.7 176.4940       28.42131 210.5150       14.99740 34.98174 2.935019 38.68299 1.389926 -3.701248      3.247497 0.05 
1 1 1 -20 17 14 o 21.17505 1.539077  63.45852       9.043170 23.41204      4.7    58.41012       25.44749 64.18820       9.674662 19.37187 4.740959 21.27857 1.640001 -1.906698      5.016602 0.05 
1 1 1 -20 17 15 o 21.70144 1.570999  66.74031       9.460738 15.86673      129.3  27.11802       39.58900 69.14014       9.743032 15.40189 6.132117 22.08642 1.589543 -6.684535      6.334785 0.04 
1 1 1 -20 17 16 o 26.67859 1.477330  100.6628       10.96862 18.43423      -110.5 112.4825       40.05611 99.70473       11.40453 26.26354 5.628163 26.53571 1.544963 -0.2721691     5.836363 0.06 
1 1 1 -20 17 17 o 19.98143 1.621604  56.86092       8.975044 33.38916      -3.5   54.74613       28.67732 57.09055       9.449761 18.25195 5.307189 20.00142 1.707330 -1.749477      5.575054 0.08 
1 1 1 -20 17 18 o 10.70871 2.539634  17.25295       7.482521 30.34630      148.0  6.740122       28.79735 18.01410       7.748661 11.61118 4.974244 10.93714 2.578170 0.6740446      5.602684 0.04 
1 1 1 -20 17 19 o 23.74013 1.544675  80.37215       10.18982 5.073971      -34.7  79.12908       30.04666 80.53369       10.83173 21.59165 5.068241 23.73221 1.643768 -2.140562      5.328136 0.02 
1 1 1 -20 17 20 o 14.97466 3.522612  35.74133       14.48960 13.30009      -8.0   -4.924821      27.28430 51.71521       17.10022 10.00453 4.532234 18.09859 3.508465 -8.094065      5.731533 0.03 
1 1 1 -20 17 21 o 6.061378 2.617130  0.1487108      8.091343 24.64073      160.8  2.155264       23.38574 -0.1241651     8.623992 9.812055 4.337112 6.193763 2.688028 3.618291       5.102551 0.02 
1 1 1 -20 17 22 o 12.99504 2.383210  25.87982       8.333911 12.18250      -16.2  40.03299       23.51580 23.84690       8.912365 14.58377 4.893919 12.33570 2.663987 2.248075       5.572007 0.03 
1 1 1 -20 17 23 o 4.622878 1.953360  0.6501737      4.335890 14.29520      -81.1  3.174393       5.094996 -5.978534      8.256475 5.633449 2.213328 5.109500 2.378726 0.5239487      3.249178 0.01 
1 1 1 -20 17 24 o 7.956064 3.011565  8.877226       9.182924 5.877035      -135.9 -8.314921      26.22524 11.27971       9.803575 8.753570 4.127248 8.594831 3.138363 0.1587391      5.184930 0.01 
1 1 1 -20 17 25 o 21.71561 2.753683  76.98099       16.33182 17.02101      113.5  0.000000       0.000000 76.98099       16.33182 ?        ?        21.71561 2.753683 ?              ?        0.08 
1 1 1 -20 17 26 o 15.18369 3.777383  44.86960       15.95873 11.47658      -54.9  0.000000       0.000000 44.86960       15.95873 ?        ?        15.18369 3.777383 ?              ?        0.04 
1 1 1 -20 17 27 o 6.356657 2.787778  2.198270       9.487095 5.593996      101.0  5.922774       12.42108 -3.016925      14.69808 7.434920 3.226324 6.771801 3.159662 0.6631198      4.515820 0.01 
1 1 1 -20 17 28 o 9.666120 3.617120  20.06749       13.16382 5.489695      -16.3  29.06808       14.67045 -17.12446      29.82170 11.27240 3.864567 7.578973 3.754596 3.693429       5.388123 0.01 
1 1 1 -20 17 29 o 7.260986 3.210297  6.984681       12.82044 9.431609      -154.9 1.274521       14.05257 35.32982       31.30913 6.751792 3.129575 9.773721 4.577007 -3.021928      5.544658 0.02 
1 1 1 -20 17 30 f 7.350782 3.366594  7.150952       15.58453 6.857868      19.6   7.150952       15.58453 0.000000       0.000000 7.350782 3.366594 ?        ?        ?              ?        0.01 
1 1 1 -20 18 1  o 26.92441 1.993272  102.6543       14.88788 23.49323      -45.5  102.0265       22.00751 103.1839       20.21570 26.61352 3.012689 26.83642 2.734365 -0.2228947     4.068543 0.04 
1 1 1 -20 18 2  o 44.26468 1.561491  275.4325       19.28088 20.59460      74.5   274.0892       28.50951 276.5648       26.17445 43.98925 2.327991 44.23884 2.123897 -0.2495842     3.151267 0.06 
1 1 1 -20 18 3  o 62.62386 1.477975  550.3267       25.85936 15.04016      -108.7 560.4950       38.48218 541.9545       34.91833 62.99362 2.189845 61.99302 2.018735 1.000607       2.978374 0.07 
1 1 1 -20 18 4  o 15.51999 2.836904  35.23335       11.84803 46.70388      -66.4  26.33500       18.80244 41.09345       15.25850 13.57861 4.366892 16.66654 3.392335 -3.087934      5.529709 0.05 
1 1 1 -20 18 5  o 42.95566 1.599223  259.5189       19.15937 34.27190      43.6   260.2948       32.55842 259.1078       23.69669 42.74222 2.740882 42.84346 1.985063 -0.1012459     3.384215 0.11 
1 1 1 -20 18 6  o 30.44863 2.611473  132.3596       22.00157 41.65914      96.3   141.0710       52.13533 130.4721       24.26844 29.98548 6.416994 30.14927 2.917486 -0.1637936     7.049081 0.09 
1 1 1 -20 18 7  o 56.19846 1.422179  443.4982       22.31210 13.48848      125.8  432.6901       34.53030 451.2456       29.23485 55.29660 2.239705 56.58574 1.851690 -1.289143      2.906034 0.06 
1 1 1 -20 18 8  o 22.05889 1.940932  69.10056       11.84017 33.55223      -35.5  71.08797       20.07693 68.04077       14.66105 22.03042 3.368704 21.78251 2.451574 0.2479115      4.166339 0.06 
1 1 1 -20 18 9  o 24.39466 1.803587  84.26492       12.20563 22.24823      -123.0 119.0745       22.34471 69.46127       14.57168 28.77840 2.815016 22.01171 2.408717 6.766693       3.704893 0.05 
1 1 1 -20 18 10 o 47.43586 1.438958  316.4007       19.04862 22.86037      -11.7  313.7623       31.51933 317.9188       23.90876 46.96222 2.410309 47.46077 1.806363 -0.4985428     3.012065 0.10 
1 1 1 -20 18 11 o 37.68554 1.669270  200.4110       17.53207 7.367334      6.9    233.8985       29.24002 181.6144       21.90670 40.43741 2.601923 35.73558 2.204882 4.701828       3.410499 0.03 
1 1 1 -20 18 12 o 37.69344 1.221059  199.6419       12.84221 10.58107      26.5   246.2276       28.53772 187.8123       14.38058 41.50562 2.472143 36.52224 1.411976 4.983376       2.846957 0.04 
1 1 1 -20 18 13 o 45.48636 1.219166  290.7709       15.47972 33.33759      121.5  299.8490       32.83996 288.1776       17.55197 45.72088 2.581338 45.24228 1.390229 0.4785995      2.931900 0.16 
1 1 1 -20 18 14 o 21.65096 1.520592  66.40395       9.139662 14.04766      -110.3 79.35953       27.38842 64.78043       9.695429 22.61800 4.492556 21.35974 1.637129 1.258255       4.781553 0.03 
1 1 1 -20 18 15 o 11.33195 2.312007  19.00176       7.071709 20.30436      -109.1 11.83836       35.52596 19.29731       7.216119 13.25943 5.596424 11.41537 2.341202 1.844055       6.066398 0.03 
1 1 1 -20 18 16 o 33.31036 1.328832  156.6582       12.34207 6.516755      63.8   171.3898       32.77411 154.2239       13.32284 33.81387 3.520663 33.01753 1.447766 0.7963409      3.806717 0.03 
1 1 1 -20 18 17 o 12.70751 2.271222  23.89532       7.767653 27.67513      96.9   13.40242       40.97379 24.28648       7.911113 13.68650 5.899267 12.80654 2.295346 0.8799591      6.330084 0.05 
1 1 1 -20 18 18 f 10.10520 2.536913  15.47843       7.150912 7.036247      -106.7 18.58643       28.18509 15.26460       7.392807 12.60122 5.118760 10.02747 2.612881 2.573747       5.747073 0.01 
1 1 1 -20 18 19 o 9.321228 2.594929  13.22502       7.005749 28.04840      16.2   33.29953       26.40293 11.70463       7.266207 14.17788 5.154373 8.832736 2.697021 5.345140       5.817343 0.04 
1 1 1 -20 18 20 o 15.01173 2.465298  34.11832       9.981168 19.22088      -173.7 8.977489       25.81073 38.53900       10.82318 10.84834 4.679089 15.95136 2.511497 -5.103015      5.310507 0.05 
1 1 1 -20 18 21 o 16.52689 3.144097  43.70699       13.98739 2.786888      -99.8  26.35965       25.15977 51.46695       16.82753 12.54398 4.921427 17.69102 3.528325 -5.147043      6.055536 0.01 
1 1 1 -20 18 22 o 9.307009 3.253372  13.43393       10.41855 8.667806      95.5   -26.62492      22.44005 24.44187       11.76326 7.236289 3.515775 12.06946 3.363423 -4.833166      4.865520 0.01 
1 1 1 -20 18 23 o 5.644910 2.519954  -1.526584      8.093499 20.19250      -152.1 -29.23781      29.14528 0.7889129      8.424854 8.077456 3.942744 6.139597 2.660702 1.937858       4.756529 0.02 
1 1 1 -20 18 24 o 6.578479 2.476086  5.761248       6.187749 7.222864      65.9   6.394888       7.316238 4.169228       11.59687 6.967044 2.675715 7.378291 3.158648 -0.4112473     4.139626 0.01 
1 1 1 -20 18 25 o 15.79798 2.110569  39.04662       9.082775 14.41012      21.5   38.13435       11.64615 40.46296       14.51131 14.94693 2.893398 14.69328 3.570450 0.2536507      4.595635 0.05 
1 1 1 -20 18 26 o 17.28185 3.688327  58.13147       17.26605 2.725399      -46.8  0.000000       0.000000 58.13147       17.26605 ?        ?        17.28185 3.688327 ?              ?        0.01 
1 1 1 -20 18 27 o 10.56364 3.577696  23.52879       12.56723 8.593538      -142.7 35.34626       14.16506 -20.16664      27.23794 12.90610 3.723218 7.298183 3.610605 5.607919       5.186408 0.02 
1 1 1 -20 18 28 o 7.820923 3.340856  10.36214       12.92233 2.982347      43.2   13.03336       14.36011 -1.009287      29.62852 8.268045 3.526542 8.021239 3.928033 0.2468061      5.278820 0.01 
1 1 1 -20 18 29 o 7.309826 3.231777  8.013090       12.99147 5.000031      -62.0  3.295142       14.38568 28.87497       30.25035 6.901606 3.187547 9.167989 4.355022 -2.266383      5.396914 0.01 
1 1 1 -20 19 1  o 19.19073 2.436646  53.01555       12.77043 13.97386      33.7   49.43435       19.87780 55.53249       16.66440 18.11141 4.031989 19.45939 3.174474 -1.347980      5.131688 0.02 
1 1 1 -20 19 2  o 32.59052 2.144251  150.7064       19.41594 19.74110      166.4  151.4512       24.01811 149.3019       32.98379 32.53548 2.665580 31.93259 3.769628 0.6028919      4.616862 0.05 
1 1 1 -20 19 3  o 9.725888 3.282730  12.75719       10.58014 12.00335      -15.9  20.08406       16.61794 7.762777       13.72019 12.10993 4.113944 9.280067 3.636239 2.829862       5.490607 0.01 
1 1 1 -20 19 4  o 53.16941 2.642068  402.7599       39.12498 8.887005      26.1   402.7599       39.12498 0.000000       0.000000 53.16941 2.642068 ?        ?        ?              ?        0.04 
1 1 1 -20 19 5  o 39.01217 1.545540  214.2394       16.81245 39.22837      139.9  202.4015       25.72402 223.0665       22.21324 37.69769 2.455747 39.70603 2.008899 -2.008335      3.172754 0.12 
1 1 1 -20 19 6  o 8.538303 3.147867  8.400385       9.900672 11.43230      -43.9  10.45394       16.42393 7.228164       12.40876 10.30035 3.994804 8.870044 3.463199 1.430309       5.286984 0.01 
1 1 1 -20 19 7  o 31.73600 1.633781  142.0973       14.43752 14.56113      -70.0  145.2454       24.13820 140.3438       18.01521 31.80647 2.743082 31.44746 2.061792 0.3590050      3.431543 0.04 
1 1 1 -20 19 8  o 53.16566 1.678907  398.4677       24.90715 22.07084      -40.0  476.2842       65.58859 385.3549       26.92403 56.85628 4.157687 52.23262 1.847873 4.623657       4.549834 0.11 
1 1 1 -20 19 9  o 22.29215 2.374080  71.36954       14.55904 14.15230      2.6    65.34470       20.92880 77.01900       20.26635 20.91416 3.717975 22.90549 3.258650 -1.991337      4.943899 0.03 
1 1 1 -20 19 10 o 16.47675 1.708847  38.68509       7.752483 37.26628      138.9  8.986186       21.90441 42.93795       8.288994 11.05882 4.504971 17.36338 1.731734 -6.304564      4.826351 0.06 
1 1 1 -20 19 11 o 36.93844 1.288890  191.9599       13.28126 12.02332      -122.8 167.3870       32.87479 196.7527       14.51883 33.71203 3.543239 37.37531 1.392825 -3.663277      3.807164 0.05 
1 1 1 -20 19 12 o 23.56160 2.306800  79.86652       14.99102 15.52125      29.6   97.08411       25.43118 70.69784       18.55812 25.47855 3.678998 21.88958 3.122929 3.588964       4.825734 0.04 
1 1 1 -20 19 13 o 12.90174 2.058298  24.23123       7.170234 21.82950      -179.5 30.22230       26.42819 23.75519       7.449656 14.48098 5.170643 12.74463 2.169851 1.736348       5.607478 0.03 
1 1 1 -20 19 14 o 9.653144 2.400528  13.89262       6.447017 15.56608      146.6  -3.013538      33.40245 14.54680       6.570565 11.60859 5.154573 9.876189 2.404173 1.732402       5.687677 0.02 
1 1 1 -20 19 15 o 31.78288 1.370393  142.8278       12.14025 31.12337      -35.8  82.50500       31.68997 153.2036       13.14293 22.35179 5.176509 32.90079 1.433238 -10.54899      5.371258 0.12 
1 1 1 -20 19 16 o 17.75829 1.761701  45.33942       8.625551 8.537891      104.3  73.45592       30.60187 42.91286       8.990057 20.79077 5.263947 17.23250 1.898685 3.558264       5.595904 0.02 
1 1 1 -20 19 17 o 23.67223 1.544058  79.97674       10.15634 30.16858      -176.3 47.81962       30.59446 83.95940       10.76692 16.54022 5.582272 24.23849 1.598848 -7.698269      5.806726 0.10 
1 1 1 -20 19 18 o 24.40083 1.588824  85.33247       10.77266 12.00186      -30.4  129.0207       43.97041 82.54267       11.11129 26.09105 6.135658 23.96540 1.669916 2.125656       6.358846 0.05 
1 1 1 -20 19 19 o 26.32364 1.763885  100.3146       12.89773 10.71580      84.3   112.5998       28.36878 97.11352       14.48089 26.14340 4.011812 25.75400 2.028892 0.3894005      4.495668 0.05 
1 1 1 -20 19 20 o 6.557266 2.600444  4.216202       7.092601 2.749814      -56.9  7.931712       24.24576 3.868498       7.417049 10.30677 4.489673 6.566026 2.640614 3.740739       5.208648 0.00 
1 1 1 -20 19 21 o 15.49668 2.041552  36.00359       8.624348 3.478796      -28.8  26.02723       22.77298 37.67398       9.318426 12.16155 4.707449 15.79009 2.169556 -3.628532      5.183344 0.01 
1 1 1 -20 19 22 o 12.38560 3.717648  27.31837       13.88911 16.76088      -158.9 -6.535062      26.80663 39.74128       16.23875 9.024597 4.229068 14.84650 3.874432 -5.821902      5.735525 0.04 
1 1 1 -20 19 23 o 15.25887 2.129288  35.91884       8.830661 3.312485      -94.7  36.80261       10.15227 33.17184       17.89880 15.20947 2.474075 12.85856 4.268653 2.350910       4.933806 0.01 
1 1 1 -20 19 24 o 8.822858 2.688345  13.08997       7.224538 12.69750      27.6   11.22745       8.794177 16.95626       12.67044 8.280288 2.979573 9.668652 3.561679 -1.388364      4.643642 0.02 
1 1 1 -20 19 25 o 9.084912 2.978857  14.66753       8.725578 5.473770      -26.8  17.92020       11.00820 9.169793       14.31160 9.765844 3.347643 8.230376 3.515813 1.535468       4.854652 0.01 
1 1 1 -20 19 26 o 17.62748 3.196374  57.65837       15.16243 7.389365      -129.5 57.65837       15.16243 0.000000       0.000000 17.62748 3.196374 ?        ?        ?              ?        0.04 
1 1 1 -20 19 27 o 5.503589 2.636762  -8.167950      11.59444 5.453686      125.3  -13.60135      13.19013 10.30103       24.31838 5.451673 2.659159 8.479453 3.990702 -3.027780      4.795501 0.01 
1 1 1 -20 19 28 o 6.491133 3.006532  0.7886239      12.93338 2.995161      -79.2  1.736609       14.35214 -3.307635      29.83386 6.779168 3.149302 7.710932 3.808168 -0.9317641     4.941685 0.00 
1 1 1 -20 20 1  o 60.63910 1.514827  517.3522       25.66413 5.835291      162.0  559.1392       39.46228 486.7245       33.78468 62.73122 2.255251 58.60269 2.066673 4.128529       3.058969 0.03 
1 1 1 -20 20 2  o 25.45622 2.023502  92.21027       14.27323 26.48770      -136.4 65.99992       22.90952 108.8386       18.24752 20.90064 4.069670 27.57477 2.392186 -6.674135      4.720675 0.05 
1 1 1 -20 20 3  o 35.94279 2.000584  183.2101       20.01071 24.34092      152.3  185.9494       24.70598 177.9859       34.11923 36.07251 2.466240 34.87259 3.551407 1.199921       4.323752 0.07 
1 1 1 -20 20 4  o 22.17006 2.085649  70.16535       12.76695 10.58194      144.8  75.36264       20.18958 66.70236       16.48028 22.64322 3.287369 21.42083 2.822304 1.222393       4.332689 0.02 
1 1 1 -20 20 5  o 31.28855 1.657653  138.3092       14.43901 26.65458      -63.5  141.1257       22.86255 136.4405       18.62308 31.34229 2.635241 30.95320 2.167143 0.3890934      3.411891 0.07 
1 1 1 -20 20 6  o 51.70875 1.449699  376.3356       20.92300 4.798161      52.8   366.2572       32.33967 383.5912       27.43963 50.72867 2.287653 52.06964 1.889311 -1.340969      2.966960 0.02 
1 1 1 -20 20 7  o 10.58595 3.448856  15.86926       11.70502 18.08870      52.7   26.42765       17.59783 7.491831       15.67528 13.36947 4.216296 9.607458 3.847387 3.762008       5.707849 0.02 
1 1 1 -20 20 8  o 23.74536 2.230432  80.81009       14.62391 26.62519      -91.3  97.89316       21.55792 66.24818       19.90366 25.89503 3.037419 21.08115 3.502139 4.813875       4.635827 0.06 
1 1 1 -20 20 9  o 20.92263 1.553758  62.03391       9.017777 45.33360      156.7  56.54681       46.71270 62.24632       9.190660 19.03807 6.864987 20.95326 1.581622 -1.915192      7.044826 0.10 
1 1 1 -20 20 10 o 26.21572 1.385424  97.00979       10.11139 24.89691      -15.2  54.81040       24.23476 105.9041       11.12605 18.66577 4.661390 27.37908 1.459769 -8.713312      4.884617 0.07 
1 1 1 -20 20 11 o 21.82498 1.527242  67.53309       9.253862 12.49154      -133.0 77.19089       29.57518 66.48496       9.743077 22.01230 4.931550 21.63342 1.623833 0.3788872      5.192015 0.03 
1 1 1 -20 20 12 o 14.74790 1.860130  31.34596       7.494356 19.29063      101.1  49.69092       32.58220 30.32118       7.700836 17.47946 5.757584 14.47842 1.953531 3.001036       6.079971 0.03 
1 1 1 -20 20 13 o 22.81211 2.488227  75.88385       15.60186 18.99594      -18.0  68.02823       28.47659 79.25338       18.65014 20.37281 5.032792 23.12705 2.953685 -2.754236      5.835516 0.05 
1 1 1 -20 20 14 o 15.51693 1.848711  34.78079       7.857242 18.13909      -151.1 -1.799955      28.08636 37.88674       8.184012 10.67204 4.733329 16.20597 1.840043 -5.533933      5.078402 0.04 
1 1 1 -20 20 15 o 23.64198 1.526010  79.63887       10.02596 20.50255      109.6  61.91629       31.41652 81.64848       10.57913 18.77570 5.580752 23.91909 1.592113 -5.143389      5.803414 0.07 
1 1 1 -20 20 16 o 23.38289 1.549890  78.13653       10.06820 3.258699      43.7   94.55223       31.77286 76.30418       10.61526 23.54520 4.985430 23.06859 1.658079 0.4766083      5.253926 0.01 
1 1 1 -20 20 17 o 14.30098 2.387275  30.73072       9.202462 14.97469      -47.1  54.76073       27.87537 27.79148       9.749033 17.33033 5.280704 13.46607 2.685487 3.864261       5.924329 0.04 
1 1 1 -20 20 18 o 10.31393 2.635992  16.54848       7.623554 9.311556      123.8  -15.96561      24.77831 19.94811       8.012201 8.535374 4.020496 11.34832 2.584981 -2.812949      4.779803 0.02 
1 1 1 -20 20 19 o 9.993949 2.704051  15.73958       7.731998 14.04591      -64.8  12.83893       25.18556 16.04142       8.124330 10.90743 4.661808 10.06861 2.791203 0.8388205      5.433531 0.03 
1 1 1 -20 20 20 o 9.244537 2.883457  13.55848       8.253199 4.174847      -121.5 1.655154       38.18709 14.14173       8.452980 11.00996 5.122313 9.417987 2.915029 1.591969       5.893682 0.01 
1 1 1 -20 20 21 o 14.95731 2.249702  34.42002       9.110456 6.640576      81.6   -3.741142      27.64667 39.06880       9.649430 9.315276 4.342102 15.96662 2.223332 -6.651341      4.878222 0.02 
1 1 1 -20 20 22 o 14.41736 2.476767  33.11524       9.617202 8.332197      -52.0  22.73270       20.74508 35.95744       10.85402 11.00181 4.419077 14.85936 2.714439 -3.857542      5.186176 0.03 
1 1 1 -20 20 23 o 4.666888 2.098205  -1.540509      5.720290 4.159908      67.4   -3.738017      6.715279 4.270918       10.92044 4.708524 2.175782 7.160202 3.065210 -2.451678      3.758929 0.00 
1 1 1 -20 20 24 o 14.37665 2.771655  35.26827       10.72931 11.54615      85.5   42.40689       12.23983 11.58245       22.29525 15.66083 2.904281 9.167670 4.130250 6.493162       5.049140 0.04 
1 1 1 -20 20 25 o 12.16561 3.598427  30.33327       13.08731 21.65363      -92.7  30.33327       13.08731 0.000000       0.000000 12.16561 3.598427 ?        ?        ?              ?        0.07 
1 1 1 -20 20 26 o 8.992026 3.457984  16.52388       12.23072 2.758089      -170.8 14.88528       14.12049 21.44616       24.47351 8.669890 3.583568 9.406476 4.273612 -0.7365856     5.577250 0.01 
1 1 1 -20 20 27 o 11.49153 4.909753  53.31939       27.91850 6.987763      84.1   0.000000       0.000000 53.31939       27.91850 ?        ?        11.49153 4.909753 ?              ?        0.03 
1 1 1 -20 20 28 o 9.060579 4.345546  30.09719       31.67869 4.428625      -65.0  0.000000       0.000000 30.09719       31.67869 ?        ?        9.060579 4.345546 ?              ?        0.01 
1 1 1 -20 21 1  o 15.86131 2.782346  37.16506       11.88054 17.89109      -53.6  36.62808       17.73979 37.60178       15.99810 15.42380 4.061437 15.69766 3.707318 -0.2738571     5.499043 0.02 
1 1 1 -20 21 2  o 16.48324 2.602041  39.81224       11.58594 21.52242      132.6  32.35527       18.04426 45.04306       15.11273 14.53510 4.204960 17.35971 3.234933 -2.824614      5.305326 0.03 
1 1 1 -20 21 3  o 16.04742 2.544127  37.69981       11.02649 11.07971      -62.7  24.93131       17.69762 45.80138       14.09709 13.02110 4.240687 17.59261 2.973943 -4.571505      5.179553 0.02 
1 1 1 -20 21 4  o 45.93894 1.508904  297.7061       19.34032 12.79057      -17.1  327.8637       30.79688 278.0675       24.85211 47.90495 2.307783 44.22667 2.016566 3.678272       3.064702 0.06 
1 1 1 -20 21 5  o 16.06966 3.277756  38.80796       14.21696 8.264916      35.7   31.48714       18.06979 50.70307       23.03338 14.35222 4.223869 17.99697 4.572432 -3.644741      6.224806 0.01 
1 1 1 -20 21 6  o 14.29182 3.112445  30.69426       12.07511 11.47304      -175.6 52.75612       18.31678 13.73662       16.05872 18.66430 3.643385 10.69505 3.996527 7.969252       5.408002 0.02 
1 1 1 -20 21 7  o 28.23704 2.078576  113.9623       16.28326 12.82411      -65.1  128.4987       23.94810 101.4634       22.20642 29.67654 2.926371 26.27765 3.083272 3.398888       4.250907 0.04 
1 1 1 -20 21 8  o 34.64595 1.261966  169.0702       12.19508 6.601742      -27.9  210.6254       27.06916 158.4882       13.65984 38.21160 2.550126 33.49504 1.463199 4.716564       2.940084 0.02 
1 1 1 -20 21 9  o 12.57366 1.997965  23.01707       6.784220 20.61218      110.1  30.96779       20.55020 22.04457       7.187163 14.21486 4.564754 12.25529 2.178900 1.959577       5.058120 0.03 
1 1 1 -20 21 10 o 39.44677 1.342228  219.5886       14.77119 15.61132      -25.2  139.8870       52.95550 226.3130       15.38169 28.08668 6.817922 40.03626 1.377168 -11.94958      6.955620 0.07 
1 1 1 -20 21 11 o 14.60983 1.875049  30.85846       7.477413 5.959931      19.5   12.36162       29.76380 32.10452       7.725169 12.37440 5.166080 14.90004 1.898786 -2.525647      5.503977 0.01 
1 1 1 -20 21 12 o 19.97189 1.544153  56.84334       8.549416 6.253318      -73.1  88.88229       29.28619 53.85858       8.938782 23.46483 4.631685 19.40611 1.664720 4.058722       4.921768 0.02 
1 1 1 -20 21 13 o 27.25773 1.418229  105.4526       10.76343 7.379257      74.6   78.15710       30.44541 109.3514       11.50649 21.48857 5.140288 27.73575 1.490356 -6.247181      5.351983 0.03 
1 1 1 -20 21 14 o 38.25527 1.294495  207.2313       13.81581 5.981713      -37.7  251.8572       35.60469 199.3209       14.99037 40.88287 3.141195 37.45944 1.434975 3.423424       3.453442 0.03 
1 1 1 -20 21 15 o 10.55822 3.667546  16.56640       13.22881 9.459998      -118.8 27.42886       27.93195 13.42533       15.02019 13.41623 5.207868 10.13191 3.847799 3.284325       6.475140 0.02 
1 1 1 -20 21 16 o 15.61291 2.296655  36.44272       9.719130 14.44994      64.1   35.85471       27.37834 36.52750       10.39625 14.30285 5.241117 15.55227 2.475507 -1.249416      5.796330 0.04 
1 1 1 -20 21 17 o 18.68938 1.757871  50.88695       9.071166 1.851726      -27.5  28.25084       26.78293 53.82005       9.640974 12.99864 5.084223 19.19713 1.819229 -6.198487      5.399899 0.01 
1 1 1 -20 21 18 f 16.54823 1.961744  40.59264       8.893717 4.178964      114.8  19.59160       25.97462 43.38175       9.465890 11.68018 4.847018 17.08380 2.022373 -5.403620      5.252007 0.01 
1 1 1 -20 21 19 o 7.032603 2.686988  6.079328       7.352566 11.91870      -66.3  -15.09392      23.23589 8.435280       7.750840 8.049378 3.821690 7.728178 2.795089 0.3212004      4.734748 0.02 
1 1 1 -20 21 20 o 18.44006 1.854263  50.69038       9.423553 8.419581      -60.8  68.68270       23.22995 47.14627       10.30998 18.95510 4.461143 17.59841 2.140875 1.356686       4.948246 0.03 
1 1 1 -20 21 21 o 9.300754 3.124519  14.52376       9.585250 13.31607      97.7   -29.10413      41.04139 17.04078       9.857874 9.167687 4.515987 9.962835 3.157437 -0.7951479     5.510313 0.03 
1 1 1 -20 21 22 o 6.305605 2.780544  0.7811963      9.557370 5.281664      109.8  -52.26904      36.64287 4.653622       9.900049 7.759822 3.892782 7.027380 2.959538 0.7324419      4.890053 0.01 
1 1 1 -20 21 23 o 6.870331 2.661325  6.585046       7.282605 1.792616      -171.4 5.420091       9.041950 8.736294       12.28719 6.918112 2.864318 7.983619 3.325074 -1.065506      4.388670 0.00 
1 1 1 -20 21 24 o 5.923930 2.719763  -2.011279      10.25579 11.85711      -102.2 -2.011279      10.25579 0.000000       0.000000 5.923930 2.719763 ?        ?        ?              ?        0.02 
1 1 1 -20 21 25 o 6.973537 2.989415  5.788206       10.41337 2.115785      -18.3  14.49250       11.74422 -26.22046      22.52117 8.634222 3.369747 6.438958 3.202231 2.195264       4.648600 0.00 
1 1 1 -20 21 26 o 7.458968 3.499515  3.858879       18.44809 4.218950      146.0  1.782915       27.70133 5.513362       24.72987 7.932958 3.865952 7.979931 3.830461 -0.4697371E-01 5.442244 0.01 
1 1 1 -20 21 27 o 7.251604 3.594665  -9.160927      27.49559 4.289556      5.9    0.000000       0.000000 -9.160927      27.49559 ?        ?        7.251604 3.594665 ?              ?        0.01 
1 1 1 -20 22 1  o 22.87262 2.004094  75.06525       12.67766 9.753699      64.1   80.55032       18.97495 70.64246       17.03876 23.34452 2.976908 21.89014 2.853868 1.454380       4.123899 0.02 
1 1 1 -20 22 2  o 33.77940 1.992251  163.0076       18.71863 13.90094      78.4   257.6212       57.49487 151.7899       19.79723 40.12907 5.254219 32.51643 2.191976 7.612633       5.693116 0.05 
1 1 1 -20 22 3  o 27.38841 1.805118  106.8719       13.73584 14.56246      50.8   110.4432       22.00779 104.5929       17.58038 27.42587 2.916826 26.90821 2.362429 0.5176640      3.753525 0.04 
1 1 1 -20 22 4  o 24.06456 1.914811  82.82305       12.76794 11.49727      -164.3 113.8245       20.70726 63.80712       16.21774 27.94621 2.685097 20.79056 2.868333 7.155655       3.929005 0.03 
1 1 1 -20 22 5  o 24.73028 2.121893  87.92355       14.51942 4.559714      169.7  90.91196       21.25099 85.30720       19.88421 24.74688 3.144512 24.01107 3.031495 0.7358093      4.367828 0.01 
1 1 1 -20 22 6  o 16.35621 3.258179  40.57191       14.36589 18.46029      -32.1  30.56380       18.83722 54.48431       22.20965 14.03800 4.352674 18.55034 4.359506 -4.512345      6.160443 0.03 
1 1 1 -20 22 7  o 5.445702 2.205028  1.916329       5.210903 14.83549      49.8   -2.738565      19.04511 2.293000       5.417634 8.880474 3.920154 5.630891 2.259480 3.249583       4.524694 0.01 
1 1 1 -20 22 8  o 15.55056 1.779051  34.79370       7.590439 19.39146      164.4  17.26861       20.43724 37.59792       8.175194 11.75141 4.482260 16.15563 1.844181 -4.404213      4.846819 0.03 
1 1 1 -20 22 9  o 23.33580 1.480667  77.35063       9.603856 30.12041      46.1   57.06243       26.72785 80.35840       10.29116 18.53119 5.033208 23.76599 1.558477 -5.234798      5.268969 0.08 
1 1 1 -20 22 10 o 25.58785 1.405394  92.87412       10.00857 19.99827      -81.4  85.39883       26.39544 94.12936       10.81629 23.19404 4.229026 25.73035 1.511256 -2.536314      4.490942 0.06 
1 1 1 -20 22 11 o 20.86460 1.535583  62.11746       8.888759 10.46410      125.9  88.69973       27.83625 59.09917       9.379831 23.41885 4.416272 20.31035 1.667652 3.108496       4.720649 0.03 
1 1 1 -20 22 12 o 6.929191 2.464571  6.218894       5.998661 14.31208      0.4    10.56266       48.56290 6.151589       6.044955 13.79156 6.163607 6.918690 2.472625 6.872867       6.641079 0.01 
1 1 1 -20 22 13 o 31.39958 1.353087  140.1036       11.84241 13.73190      -158.2 152.8049       32.11685 138.1050       12.74011 31.11472 3.771400 31.12738 1.469086 -0.1265907E-01 4.047428 0.07 
1 1 1 -20 22 14 o 13.78398 2.147591  28.26294       8.001214 23.81849      88.2   -7.018166      26.65998 31.75537       8.387886 9.621359 4.405281 14.64041 2.111598 -5.019050      4.885217 0.05 
1 1 1 -20 22 15 o 21.61788 1.615288  67.43806       9.685514 23.12089      -26.0  10.88189       26.42813 76.21272       10.40979 11.05428 4.750945 22.98051 1.631947 -11.92624      5.023417 0.08 
1 1 1 -20 22 16 o 9.218952 3.570079  11.06674       13.10248 7.714900      74.9   -7.550650      25.55944 17.70310       15.26009 9.179442 4.242846 10.69985 3.914178 -1.520407      5.772568 0.01 
1 1 1 -20 22 17 f 4.722309 2.166407  -3.796955      6.489995 6.841625      -79.0  5.234692       23.40908 -4.548961      6.754784 9.815395 4.338900 4.722163 2.182116 5.093233       4.856715 0.00 
1 1 1 -20 22 18 o 4.865316 2.222303  -3.389106      6.731012 7.177166      -71.0  -23.35588      25.72573 -1.921765      6.973956 7.949738 3.838830 5.201272 2.329298 2.748466       4.490239 0.01 
1 1 1 -20 22 19 o 8.054848 2.748201  10.02804       7.416938 13.21503      160.4  34.45681       21.27771 6.649247       7.913259 13.02955 4.640924 7.211913 2.779371 5.817640       5.409536 0.02 
1 1 1 -20 22 20 o 6.516316 2.764461  2.826947       8.742382 8.225028      117.4  -10.45137      21.21895 5.541800       9.594570 7.691294 3.651789 7.223577 2.966568 0.4677172      4.704900 0.01 
1 1 1 -20 22 21 o 8.910497 3.267282  13.50360       10.64249 9.552695      -22.2  38.48086       33.87947 10.76910       11.20993 11.97914 5.260424 8.364040 3.283970 3.615102       6.201333 0.02 
1 1 1 -20 22 22 o 11.82650 3.347987  26.27669       11.55972 6.034379      -143.4 -1.621925      30.24496 31.04928       12.50946 8.836244 4.240087 12.81612 3.427201 -3.979878      5.451976 0.02 
1 1 1 -20 22 23 o 12.07035 3.068400  26.93333       10.36850 2.718706      151.1  37.47301       12.40147 2.455900       18.89915 14.17289 3.207011 7.811193 3.623640 6.361699       4.838976 0.01 
1 1 1 -20 22 24 f 12.24872 3.348534  29.92531       11.78514 7.215055      -9.6   30.03795       13.78727 29.61976       22.70811 11.70271 3.736989 10.34532 4.424201 1.357388       5.791256 0.02 
1 1 1 -20 22 25 o 6.574450 3.248688  -17.27533      21.81735 11.92160      162.9  0.000000       0.000000 -17.27533      21.81735 ?        ?        6.574450 3.248688 ?              ?        0.02 
1 1 1 -20 22 26 o 6.260401 3.136275  -26.60240      23.39472 3.657573      -97.9  0.000000       0.000000 -26.60240      23.39472 ?        ?        6.260401 3.136275 ?              ?        0.00 
1 1 1 -20 23 1  o 14.13075 2.792300  30.12097       10.63293 14.41851      -125.3 8.487061       15.46525 49.51527       14.64288 9.529641 3.819717 18.13358 2.994669 -8.603942      4.853687 0.02 
1 1 1 -20 23 2  o 10.03868 3.137654  14.97471       9.767157 6.709961      96.3   18.35668       15.83869 12.89947       12.40706 11.35077 4.007863 9.825772 3.538652 1.524995       5.346496 0.01 
1 1 1 -20 23 3  o 21.33935 2.920310  67.97591       16.95461 6.054746      -93.9  119.9877       51.68118 61.70306       17.94792 25.11775 7.068174 20.13872 3.304358 4.979025       7.802427 0.01 
1 1 1 -20 23 4  o 14.82805 2.739791  33.02476       10.93242 18.52637      -82.5  42.64635       17.98764 27.38877       13.76688 16.39367 3.969928 13.24530 3.618388 3.148366       5.371505 0.03 
1 1 1 -20 23 5  o 23.46427 1.955804  79.27083       12.70514 10.02342      12.9   77.55997       20.70299 80.30441       16.09163 22.56492 3.388465 23.40209 2.499797 -0.8371716     4.210782 0.03 
1 1 1 -20 23 6  f 26.93805 1.351079  102.8172       10.13606 29.14639      115.5  135.3923       22.68845 94.69450       11.32952 30.31736 2.707016 25.78204 1.580431 4.535315       3.134597 0.10 
1 1 1 -20 23 7  o 11.09308 3.150370  18.87182       10.21893 11.80300      -138.7 26.56110       19.74756 16.05973       11.94223 13.10233 4.483936 10.45138 3.487223 2.650945       5.680352 0.02 
1 1 1 -20 23 8  o 20.13009 1.783864  58.30168       9.928955 18.42556      -77.3  60.99646       24.67103 57.78085       10.84610 19.14842 4.656966 19.97671 1.968860 -0.8282833     5.056060 0.05 
1 1 1 -20 23 9  o 38.38059 1.267454  208.4933       13.57247 15.53581      9.3    203.6618       29.78341 209.7597       15.24772 36.92770 2.910271 38.43240 1.422482 -1.504700      3.239310 0.08 
1 1 1 -20 23 10 o 24.96372 1.435399  88.78522       9.969142 10.78710      170.4  93.98194       27.63173 88.00755       10.68906 24.00174 4.277414 24.81402 1.549547 -0.8122826     4.549436 0.04 
1 1 1 -20 23 11 o 9.314505 2.454572  13.21891       6.476338 7.088226      84.0   4.117819       25.02085 13.87244       6.704833 10.40358 4.545818 9.533069 2.490449 0.8705111      5.183319 0.01 
1 1 1 -20 23 12 o 14.01631 1.921704  28.88004       7.327502 16.55968      -148.4 6.595166       25.54935 30.87732       7.648820 10.63906 4.621886 14.49480 1.937194 -3.855734      5.011442 0.04 
1 1 1 -20 23 13 o 7.469433 2.692924  7.429062       7.187532 4.375272      149.3  92.65961       48.25439 5.495202       7.268617 19.97248 7.000172 6.965032 2.669008 13.00745       7.491729 0.01 
1 1 1 -20 23 14 o 28.41922 1.532600  116.1694       12.12390 22.79158      -53.7  0.000000       0.000000 116.1694       12.12390 ?        ?        28.41922 1.532600 ?              ?        0.11 
1 1 1 -20 23 15 o 23.99869 1.531436  83.16504       10.21469 15.83264      167.1  35.55711       25.96108 91.88534       11.11089 13.73438 5.091252 25.20054 1.586121 -11.46616      5.332600 0.07 
1 1 1 -20 23 16 o 9.810027 2.579852  15.23975       7.163789 5.501492      -19.0  0.7341074      23.73585 16.69351       7.514198 9.362663 4.235755 10.25397 2.615077 -0.8913078     4.977977 0.01 
1 1 1 -20 23 17 o 3.922103 1.894449  -8.975493      6.275651 12.48269      77.5   -7.793568      24.56648 -9.058008      6.491018 8.649246 4.051673 4.008764 1.933925 4.640482       4.489557 0.01 
1 1 1 -20 23 18 o 9.477877 3.478158  14.72504       12.06447 7.343035      148.4  0.7249879      20.57826 22.05727       14.89231 8.584739 3.907498 11.01996 3.886702 -2.435223      5.511352 0.01 
1 1 1 -20 23 19 o 8.547949 3.032147  11.87373       9.074204 8.638362      -115.8 -15.54418      20.33331 18.69224       10.13994 7.161310 3.446720 10.32360 3.192233 -3.162286      4.697896 0.02 
1 1 1 -20 23 20 f 8.046664 3.041225  10.13521       9.356400 6.413243      -157.6 27.42675       17.08210 2.724214       11.18312 11.46267 4.148952 6.955892 3.039226 4.506774       5.143024 0.01 
1 1 1 -20 23 21 o 9.983141 3.873299  19.98464       15.44466 1.653831      11.0   8.295823       28.22759 24.97914       18.45160 9.232146 4.330602 10.67130 4.206112 -1.439158      6.037010 0.00 
1 1 1 -20 23 22 f 9.058757 3.644382  15.87122       14.13296 3.435606      50.2   22.51560       27.49999 13.48644       16.47516 9.865618 4.500766 8.766763 3.759181 1.098855       5.864157 0.01 
1 1 1 -20 23 23 o 15.47075 2.740954  42.22568       11.41380 4.451500      95.1   52.95205       13.94271 20.43400       19.87313 16.94081 3.058307 9.429903 4.086542 7.510904       5.104220 0.02 
1 1 1 -20 23 24 o 8.133735 3.818631  9.271690       22.02887 8.644792      174.8  0.000000       0.000000 9.271690       22.02887 ?        ?        8.133735 3.818631 ?              ?        0.02 
1 1 1 -20 23 25 o 8.390516 3.926866  15.38089       22.98758 1.181514      -94.5  0.000000       0.000000 15.38089       22.98758 ?        ?        8.390516 3.926866 ?              ?        0.00 
1 1 1 -20 24 1  o 7.987955 3.025081  7.420238       9.268147 6.197553      -19.6  4.610131       13.19474 10.15694       13.02126 8.347842 3.458543 9.290230 3.569193 -0.9423876     4.969975 0.01 
1 1 1 -20 24 2  o 10.70770 3.166660  17.59529       10.13580 8.478680      -168.0 31.87316       15.72449 7.445999       13.25754 14.09084 3.874250 8.839443 3.538792 5.251395       5.247177 0.01 
1 1 1 -20 24 3  o 13.38404 2.757104  27.27472       9.966525 17.45284      -7.9   27.29747       16.88059 27.26254       12.34855 13.08031 4.130055 13.18626 3.346706 -0.1059427     5.315806 0.03 
1 1 1 -20 24 4  o 12.41620 2.935907  23.77425       10.02330 14.73560      75.7   30.30662       17.10409 20.35758       12.36990 13.68659 4.129435 11.45251 3.523103 2.234078       5.428120 0.02 
1 1 1 -20 24 5  o 21.97829 1.581340  69.13029       9.645332 5.062292      136.1  60.51902       42.30127 69.60255       9.906288 17.82759 6.517618 22.04067 1.620020 -4.213076      6.715937 0.01 
1 1 1 -20 24 6  o 17.21514 1.747945  42.82211       8.290730 20.20666      -125.6 11.30745       22.90064 47.57565       8.894046 10.96522 4.550827 18.14418 1.777263 -7.178952      4.885559 0.05 
1 1 1 -20 24 7  o 13.61486 1.940620  27.19390       7.173128 8.733053      -56.0  16.29421       19.77129 28.84607       7.697605 11.20247 4.372184 14.00049 2.026784 -2.798017      4.819112 0.02 
1 1 1 -20 24 8  o 11.97021 2.212220  21.46086       7.125991 15.43356      25.8   6.107826       19.96718 23.70175       7.628330 9.805076 4.169466 12.57982 2.253172 -2.774748      4.739328 0.03 
1 1 1 -20 24 9  o 15.89624 3.440349  40.35208       14.83528 4.653538      36.8   63.69033       23.44571 24.76907       19.15821 19.36616 4.429626 12.44237 4.406541 6.923792       6.248135 0.01 
1 1 1 -20 24 10 o 6.853621 2.471581  6.086272       6.055037 17.93988      -156.7 16.27354       23.46104 5.359273       6.267368 11.42946 4.659914 6.687668 2.497188 4.741796       5.286847 0.02 
1 1 1 -20 24 11 o 21.64025 1.534915  67.36613       9.219979 3.068861      -44.3  46.43868       25.99108 70.37869       9.861296 15.80235 5.138625 22.08996 1.608851 -6.287611      5.384595 0.01 
1 1 1 -20 24 12 o 28.64509 1.403625  117.5016       11.19922 13.20159      -89.1  61.06928       26.30765 129.9919       12.37669 18.03458 5.031429 30.09354 1.476551 -12.05897      5.243614 0.06 
1 1 1 -20 24 13 o 21.78280 1.519237  68.52265       9.187967 3.455014      -61.0  83.99387       23.09397 65.61326       10.01468 22.37033 3.832829 21.22479 1.703101 1.145538       4.194178 0.01 
1 1 1 -20 24 14 o 11.00832 2.450395  18.94466       7.342550 2.770731      50.0   0.3965253      21.68491 21.34661       7.803505 9.053745 4.076613 11.69386 2.466230 -2.640112      4.764564 0.01 
1 1 1 -20 24 15 o 9.765592 2.709858  15.34964       7.653560 9.278766      -126.9 0.000000       0.000000 15.34964       7.653560 ?        ?        9.765592 2.709858 ?              ?        0.02 
1 1 1 -20 24 16 o 7.150331 2.632813  7.085464       6.922149 8.327618      -12.7  2.452371       21.37148 7.628484       7.316567 8.926096 4.030554 7.364613 2.707623 1.561483       4.855573 0.01 
1 1 1 -20 24 17 o 7.522806 2.730854  8.368351       7.407592 9.116234      175.1  -16.61230      20.65813 12.05429       7.935297 7.220578 3.474964 8.610583 2.841629 -1.390006      4.488900 0.01 
1 1 1 -20 24 18 o 7.266455 2.902995  6.660107       8.902721 2.121553      -87.0  -13.74912      19.00635 12.39664       10.07651 6.998580 3.359052 8.688781 3.180313 -1.690201      4.625756 0.00 
1 1 1 -20 24 19 o 7.568210 3.198864  6.292512       11.63383 10.79615      15.4   -18.45409      18.06934 23.81421       15.20451 6.438027 3.134045 10.88192 3.917542 -4.443892      5.016909 0.02 
1 1 1 -20 24 20 o 5.042950 2.490400  -20.67443      12.75257 11.04942      83.2   -20.30032      25.68329 -20.79685      14.69158 7.374294 3.620618 5.504590 2.709686 1.869704       4.522308 0.01 
1 1 1 -20 24 21 o 9.163533 3.675268  16.62350       14.32701 6.379479      -104.4 36.39927       27.02822 8.895476       16.89605 11.06427 4.780267 8.217515 3.656418 2.846754       6.018334 0.01 
1 1 1 -20 24 22 o 7.327095 3.289395  4.968211       14.00178 2.175270      90.7   45.22217       26.48374 -10.64860      16.49571 11.63153 4.865772 6.327054 3.059819 5.304477       5.747889 0.00 
1 1 1 -20 24 23 o 7.008220 3.328028  -1.135520      17.63790 2.718485      154.6  0.000000       0.000000 -1.135520      17.63790 ?        ?        7.008220 3.328028 ?              ?        0.00 
1 1 1 -20 24 24 o 8.683385 4.001154  19.04373       22.47829 4.589937      -62.2  0.000000       0.000000 19.04373       22.47829 ?        ?        8.683385 4.001154 ?              ?        0.01 
1 1 1 -20 25 1  o 16.02778 3.101612  40.05160       13.38688 8.116986      23.3   29.94074       15.40633 71.21346       27.04685 13.50853 3.878577 20.18741 4.855096 -6.678883      6.214122 0.02 
1 1 1 -20 25 2  o 18.73234 2.164722  51.70394       11.12114 14.74179      87.1   38.82301       16.92709 61.48684       14.75171 15.33821 3.931977 20.18417 2.682229 -4.845960      4.759706 0.03 
1 1 1 -20 25 3  o 27.48963 1.705543  108.7782       13.03461 10.59563      -32.4  104.6185       20.25766 111.7172       17.02768 26.31618 2.798060 27.57646 2.229053 -1.260279      3.577404 0.04 
1 1 1 -20 25 4  o 29.07877 1.755005  121.9079       14.19184 31.43540      154.4  135.4946       25.66348 115.9227       17.03329 29.69052 3.141348 28.11500 2.185608 1.575523       3.826872 0.12 
1 1 1 -20 25 5  o 21.96231 1.496809  69.11484       9.129605 14.95542      -95.1  62.86018       20.03042 70.75491       10.25696 19.69510 3.777551 22.15559 1.669285 -2.460495      4.129941 0.04 
1 1 1 -20 25 6  o 14.46357 1.998551  30.86924       7.860498 24.34465      -1.1   34.10760       39.87240 30.73829       8.017848 14.43079 5.998329 14.41343 2.048668 0.1736069E-01  6.338532 0.05 
1 1 1 -20 25 7  o 4.655102 2.058872  -1.289491      5.277570 8.810973      95.0   1.612663       17.90335 -1.565676      5.522985 8.782875 3.841297 4.714173 2.094460 4.068702       4.375195 0.01 
1 1 1 -20 25 8  o 20.35869 1.558096  59.73124       8.795134 16.09721      -178.7 47.49554       20.59142 62.46159       9.727064 16.49087 4.391301 20.76550 1.691228 -4.274632      4.705718 0.05 
1 1 1 -20 25 9  o 13.74854 1.920152  27.96657       7.174789 7.491569      -132.3 41.63501       19.41795 25.80544       7.721189 15.38863 4.333299 13.09139 2.188170 2.297248       4.854437 0.02 
1 1 1 -20 25 10 o 16.94767 2.941553  45.20766       13.42339 3.009984      -16.9  27.76476       21.22589 56.83327       17.32863 12.65353 4.618279 18.67868 3.447504 -6.025150      5.763140 0.01 
1 1 1 -20 25 11 o 15.25145 2.105876  34.91114       8.734137 9.549706      -66.1  34.56248       20.07484 34.99256       9.700366 13.72392 4.519295 15.13481 2.371902 -1.410892      5.103915 0.03 
1 1 1 -20 25 12 o 4.678044 2.134728  -3.195877      6.191819 8.576334      120.7  4.067703       22.71834 -3.778724      6.435449 9.521437 4.238033 4.690632 2.153873 4.830804       4.753955 0.01 
1 1 1 -20 25 13 f 3.981345 1.896757  -6.753460      5.823026 4.878454      103.6  -11.03346      18.97671 -6.308576      6.118182 7.483163 3.522887 4.175157 1.976038 3.308006       4.039239 0.00 
1 1 1 -20 25 14 o 16.24935 1.876850  39.52288       8.364303 8.937490      140.3  47.41835       25.21784 38.54691       8.866208 14.80618 5.067066 15.95435 2.035341 -1.148172      5.460565 0.03 
1 1 1 -20 25 15 o 7.416173 2.684199  8.047411       7.149704 6.037524      38.4   5.065247       20.21013 8.474027       7.644019 8.909465 3.979352 7.598119 2.771719 1.311346       4.849502 0.01 
1 1 1 -20 25 16 o 23.53604 1.560578  81.63203       10.20399 11.13708      -42.5  55.04403       22.49491 88.52027       11.44974 15.95684 4.717144 24.40464 1.689670 -8.447803      5.010632 0.06 
1 1 1 -20 25 17 o 10.39615 3.263490  19.47420       10.55467 3.047974      37.6   -42.58676      28.14575 29.62966       11.38553 7.051845 3.518662 12.93396 3.174682 -5.882114      4.739154 0.01 
1 1 1 -20 25 18 o 7.579387 2.977115  8.420393       9.216134 11.99303      -7.9   3.898137       17.88768 10.05467       10.75324 8.080181 3.664150 8.081499 3.202897 -0.1317978E-02 4.866677 0.02 
1 1 1 -20 25 19 o 9.414842 3.272614  16.70454       10.53405 11.46815      116.5  12.27568       26.15224 17.56227       11.50899 9.227455 4.274397 9.551650 3.411981 -0.3241949     5.469194 0.03 
1 1 1 -20 25 20 o 10.50531 3.794018  24.11332       14.27446 4.173315      -129.3 -4.155551      26.58974 35.55899       16.91922 8.031553 3.884289 12.28982 4.151254 -4.258265      5.685122 0.01 
1 1 1 -20 25 21 o 6.609984 3.085105  -1.505059      14.02996 9.155861      -16.3  -6.128292      27.65176 0.9773947E-01  16.28131 7.798753 3.813932 7.082994 3.311629 0.7157593      5.051036 0.01 
1 1 1 -20 25 22 o 10.20224 4.131727  28.68399       18.29931 3.812562      128.0  0.000000       0.000000 28.68399       18.29931 ?        ?        10.20224 4.131727 ?              ?        0.01 
1 1 1 -20 25 23 o 9.674424 4.138466  27.82462       19.87989 3.656237      -73.0  0.000000       0.000000 27.82462       19.87989 ?        ?        9.674424 4.138466 ?              ?        0.01 
1 1 1 -20 26 1  o 8.689190 3.166110  10.48984       9.970037 2.482037      85.4   10.23553       14.56283 10.71420       13.67823 9.329718 3.717646 9.279786 3.632283 0.4993153E-01  5.197536 0.00 
1 1 1 -20 26 2  o 4.904498 2.406999  -20.51565      11.31392 9.443485      26.3   -8.347112      13.17393 -54.71348      22.08490 6.507392 3.021067 6.038526 3.028270 0.4688663      4.277531 0.00 
1 1 1 -20 26 3  o 18.64127 1.695161  50.49394       8.732250 8.771915      -123.9 32.94267       19.59409 54.84372       9.754484 13.68797 4.462412 19.37616 1.823310 -5.688193      4.820538 0.02 
1 1 1 -20 26 4  o 10.66756 2.250836  17.37216       6.497181 10.33247      -127.2 -2.649378      15.84744 21.41746       7.123375 7.788886 3.497872 11.88274 2.227464 -4.093858      4.146891 0.02 
1 1 1 -20 26 5  f 9.405902 2.515268  13.74801       6.737942 5.837297      -31.8  6.109389       17.57601 15.06403       7.295312 9.165103 3.905083 9.817509 2.613581 -0.6524057     4.698987 0.01 
1 1 1 -20 26 6  o 19.84624 1.600950  57.08070       8.801737 3.720616      153.9  48.54635       19.83515 59.17323       9.821686 16.58956 4.258235 20.13254 1.763933 -3.542980      4.609124 0.01 
1 1 1 -20 26 7  o 7.796755 2.478196  9.156365       6.068948 8.225889      105.4  15.03343       17.41051 8.343486       6.475070 10.34525 4.083210 7.571226 2.568030 2.774022       4.823628 0.01 
1 1 1 -20 26 8  o 11.52266 2.547417  20.80927       7.982706 5.423914      -53.1  24.59719       37.46569 20.62913       8.170316 12.69494 5.554454 11.44310 2.613110 1.251839       6.138429 0.01 
1 1 1 -20 26 9  o 25.24576 1.452168  91.96460       10.19952 8.211474      -63.9  73.19132       21.63529 97.32913       11.56535 20.61439 3.899276 25.88212 1.607298 -5.267729      4.217554 0.04 
1 1 1 -20 26 10 o 23.84388 1.478883  82.31654       9.803443 8.914270      130.4  39.93992       21.67625 93.21336       10.99185 14.30102 4.695423 25.32821 1.560883 -11.02719      4.948066 0.04 
1 1 1 -20 26 11 o 11.70172 2.324149  21.36531       7.330470 7.585778      10.4   21.78515       18.86214 21.29062       7.955863 11.18494 4.296100 11.57643 2.530583 -0.3914909     4.986013 0.02 
1 1 1 -20 26 12 f 8.095578 3.438575  5.758702       13.55361 3.521902      132.8  16.22498       21.66662 -0.9699468     17.37236 10.41284 4.381370 7.960983 3.610450 2.451854       5.677302 0.00 
1 1 1 -20 26 13 o 13.28921 2.227134  27.50713       7.976755 4.243680      -44.7  12.62505       18.11333 31.08768       8.884667 9.553391 4.012047 14.07080 2.342324 -4.517409      4.645751 0.01 
1 1 1 -20 26 14 o 5.696923 2.475493  0.6349959      7.333031 3.826670      -28.3  -36.08260      17.21056 8.779316       8.105602 5.469934 2.732747 7.691904 2.846023 -2.221970      3.945599 0.00 
1 1 1 -20 26 15 o 5.150540 2.336560  -2.302923      7.282561 8.943381      114.0  -5.569525      17.74781 -1.641548      7.985838 7.370922 3.449921 5.493506 2.473692 1.877416       4.245127 0.01 
1 1 1 -20 26 16 o 5.584722 2.546621  -2.456319      8.791226 4.908869      -111.9 -26.04863      17.02601 6.120129       10.26553 5.800794 2.867035 7.308815 3.041249 -1.508021      4.179603 0.01 
1 1 1 -20 26 17 o 5.366962 2.581580  -10.98660      11.36769 2.475754      101.4  -26.42746      16.74084 2.224824       15.48518 5.656419 2.804091 7.505339 3.405749 -1.848920      4.411582 0.00 
1 1 1 -20 26 18 o 12.96543 3.139286  31.11467       11.24913 4.696887      -60.8  12.76839       27.07130 34.94370       12.36744 9.215441 4.295938 13.59589 3.291441 -4.380453      5.411900 0.02 
1 1 1 -20 26 19 o 20.73696 2.870896  76.30006       16.18745 1.875781      -75.9  85.21171       29.08790 72.30200       19.48308 16.55250 5.439490 18.65995 3.864385 -2.107456      6.672445 0.01 
1 1 1 -20 26 20 o 6.062774 2.929262  -9.894259      15.03025 5.697602      -38.9  0.000000       0.000000 -9.894259      15.03025 ?        ?        6.062774 2.929262 ?              ?        0.01 
1 1 1 -20 26 21 f 6.618413 3.147737  -3.099475      15.89939 2.319364      -158.2 0.000000       0.000000 -3.099475      15.89939 ?        ?        6.618413 3.147737 ?              ?        0.00 
1 1 1 -20 27 1  o 23.99537 2.169194  85.94879       14.38552 0.1627796     -131.8 72.01554       22.82124 95.13548       18.53074 20.31758 4.160419 24.81805 2.716820 -4.500473      4.968923 0.00 
1 1 1 -20 27 2  o 21.46379 2.068255  68.50330       12.24945 3.008479      133.0  58.83587       17.30753 78.20613       17.33919 18.96097 3.391627 22.38069 2.836586 -3.419720      4.421465 0.01 
1 1 1 -20 27 3  o 14.16634 2.213607  30.44120       8.474813 18.42092      -86.8  37.21153       16.44541 27.99310       9.889025 14.58149 3.942855 13.30075 2.751946 1.280739       4.808255 0.04 
1 1 1 -20 27 4  o 5.339326 2.598672  -18.53782      12.40605 16.44093      44.8   -36.07613      14.78841 23.12671       22.79350 5.017648 2.510735 11.78610 4.665679 -6.768455      5.298334 0.01 
1 1 1 -20 27 5  o 3.553309 1.747388  -11.81728      6.059340 12.95751      -139.7 -12.36516      15.26187 -11.71475      6.601971 6.595352 3.121325 3.805490 1.861589 2.789862       3.634306 0.00 
1 1 1 -20 27 6  o 14.05253 2.111335  29.91698       8.033340 13.77221      69.4   21.00676       16.92801 32.50688       9.126473 11.13298 4.114047 14.54506 2.324013 -3.412076      4.725083 0.03 
1 1 1 -20 27 7  o 7.057281 2.652345  6.456309       7.094271 13.08314      -46.8  3.146928       16.35486 7.223311       7.873574 8.351004 3.661414 7.406231 2.791909 0.9447722      4.604423 0.01 
1 1 1 -20 27 8  o 10.59488 2.600975  18.00411       7.641382 9.891246      112.2  19.71753       17.49242 17.60003       8.494771 10.80373 4.140347 10.37481 2.845602 0.4289160      5.023935 0.02 
1 1 1 -20 27 9  o 6.152593 2.609965  1.921169       7.791558 6.115292      -20.4  0.9336621      29.86736 1.993280       8.071031 9.831055 4.558828 6.249290 2.653889 3.581765       5.275039 0.01 
1 1 1 -20 27 10 o 17.69751 1.758725  46.56963       8.581079 9.818826      34.8   50.25308       18.64696 45.58000       9.665311 16.38633 4.086949 17.33457 2.034353 -0.9482422     4.565276 0.03 
1 1 1 -20 27 11 o 13.49638 2.323694  28.62825       8.445996 12.50057      176.2  7.887648       18.80402 33.87004       9.453219 9.024650 3.942109 14.65783 2.390660 -5.633183      4.610366 0.03 
1 1 1 -20 27 12 o 18.16537 1.947775  50.12197       9.731211 3.997128      -31.9  9.197211       23.26946 58.79628       10.71299 9.503700 4.255524 19.66362 1.976800 -10.15992      4.692251 0.02 
1 1 1 -20 27 13 o 5.575305 2.467048  -0.3197989     7.586422 10.80805      116.8  7.898981       16.85843 -2.406788      8.495199 8.589001 3.742537 5.541214 2.517659 3.047787       4.510564 0.01 
1 1 1 -20 27 14 o 7.472712 3.197097  5.458226       11.86756 6.939169      -18.0  20.11452       17.39390 -7.306589      16.23275 10.16139 4.058338 6.860644 3.238508 3.300748       5.192113 0.01 
1 1 1 -20 27 15 o 4.466086 2.172998  -11.99903      8.656456 4.590003      149.7  -23.35583      16.28248 -7.524370      10.22051 5.739312 2.830476 5.380224 2.548629 0.3590875      3.808820 0.00 
1 1 1 -20 27 16 o 4.767373 2.287708  -8.984119      8.806150 8.939175      -106.6 19.34992       17.30115 -18.89142      10.23054 9.721163 3.986997 4.438547 2.198887 5.282616       4.553159 0.01 
1 1 1 -20 27 17 o 8.027899 3.059866  11.13126       9.520020 5.696328      -27.7  26.41531       17.48367 4.689880       11.35018 10.60261 4.118994 7.040383 3.069252 3.562225       5.136771 0.01 
1 1 1 -20 27 18 o 10.31542 3.711220  23.65656       13.64262 4.730505      -144.1 17.64390       26.97084 25.72393       15.81507 9.158901 4.275668 10.40965 3.949457 -1.250749      5.820614 0.01 
1 1 1 -20 27 19 o 7.157687 3.283234  3.483329       14.89967 5.163324      -115.2 0.000000       0.000000 3.483329       14.89967 ?        ?        7.157687 3.283234 ?              ?        0.01 
1 1 1 -20 27 20 o 7.703400 3.527771  8.112491       17.10734 7.165275      77.0   0.000000       0.000000 8.112491       17.10734 ?        ?        7.703400 3.527771 ?              ?        0.01 
1 1 1 -20 28 1  o 22.11814 1.699253  71.71082       10.42026 5.744410      -86.9  32.33366       17.23097 94.41438       13.08382 13.26281 4.170695 25.27637 1.865870 -12.01355      4.569045 0.02 
1 1 1 -20 28 2  o 12.04022 2.983487  23.84627       9.984640 1.090738      41.6   -3.620829      27.17935 28.13136       10.73527 9.356988 4.342391 13.09155 2.999497 -3.734564      5.277627 0.00 
1 1 1 -20 28 3  o 18.95064 1.905803  53.52918       9.953635 10.27981      -112.8 17.29496       17.36790 71.25102       12.14626 10.41562 4.088185 21.80741 2.016378 -11.39179      4.558403 0.03 
1 1 1 -20 28 4  o 17.68261 2.005990  47.05246       9.735379 10.58764      5.6    26.41773       17.13538 56.88788       11.83016 11.96365 4.172966 19.30071 2.235114 -7.337065      4.733855 0.03 
1 1 1 -20 28 5  o 10.89624 3.536391  20.62499       12.31310 11.13185      114.1  26.01954       16.57344 13.97915       18.39544 11.86257 4.105910 9.917473 4.093848 1.945092       5.798111 0.02 
1 1 1 -20 28 6  o 5.162026 2.361393  -3.536266      7.637631 2.966052      -178.4 -10.92252      15.65317 -1.228325      8.749887 6.689618 3.164493 5.889602 2.625262 0.8000154      4.111692 0.00 
1 1 1 -20 28 7  o 17.55013 1.901561  46.31044       9.175195 6.957323      -2.9   22.82301       17.37773 55.38876       10.80384 11.12437 4.157326 19.09686 2.057329 -7.972489      4.638530 0.02 
1 1 1 -20 28 8  o 9.591330 2.816010  15.28923       8.039688 7.010991      -117.7 3.884900       16.56335 18.80430       9.195596 8.252220 3.648732 10.53160 2.987650 -2.279375      4.715856 0.01 
1 1 1 -20 28 9  o 17.37203 2.082550  46.34652       9.906584 4.081316      156.7  -16.61456      24.00217 59.27433       10.87619 7.730362 3.726698 19.73316 2.000343 -12.00280      4.229616 0.01 
1 1 1 -20 28 10 o 11.47295 2.652482  21.81874       8.332362 5.202828      53.1   21.78115       17.23528 21.83020       9.518641 10.65830 4.103333 11.25389 2.980533 -0.5955915     5.071579 0.01 
1 1 1 -20 28 11 o 13.78132 2.557486  31.08218       9.484787 8.904833      -168.7 53.68223       28.74769 28.32154       10.04739 14.10301 5.330700 12.90195 2.862231 1.201067       6.050515 0.03 
1 1 1 -20 28 12 o 8.406136 2.864886  11.88258       8.059753 6.985055      -121.4 14.18952       18.24968 11.32360       8.983296 9.353506 3.982082 8.282351 3.007201 1.071155       4.990014 0.01 
1 1 1 -20 28 13 o 14.61429 2.263900  34.26598       8.944989 3.598348      164.6  27.56978       19.17215 36.12919       10.11318 11.08973 4.311886 14.77575 2.541399 -3.686020      5.005105 0.01 
1 1 1 -20 28 14 o 15.93896 3.376395  47.40253       14.56740 8.917158      102.6  9.592084       19.54429 94.66483       21.85100 8.674314 3.890873 22.24051 3.642523 -13.56619      5.329809 0.04 
1 1 1 -20 28 15 o 5.598348 2.656091  -7.183033      11.18447 9.198821      -41.4  13.06299       17.31614 -21.67532      14.65041 8.760528 3.805408 5.388113 2.662413 3.372414       4.644306 0.01 
1 1 1 -20 28 16 o 6.776401 2.890079  5.139334       9.643087 5.193616      -144.1 -16.71870      17.59238 14.52749       11.52946 6.174018 3.024140 8.688933 3.353197 -2.514915      4.515457 0.01 
1 1 1 -20 28 17 o 9.317919 3.818300  19.59373       15.85061 5.315695      67.8   0.000000       0.000000 19.59373       15.85061 ?        ?        9.317919 3.818300 ?              ?        0.01 
1 1 1 -20 28 18 o 6.136354 2.926162  -5.753986      13.92572 9.940942      -142.4 0.000000       0.000000 -5.753986      13.92572 ?        ?        6.136354 2.926162 ?              ?        0.01 
1 1 1 -20 29 1  o 10.25468 2.950827  17.51927       8.908138 11.47531      -133.2 -10.32961      15.42235 31.46269       10.91268 6.684941 3.155892 13.81842 2.918254 -7.133477      4.298355 0.02 
1 1 1 -20 29 2  o 17.34061 2.581220  47.68580       12.12485 12.76495      53.1   38.66063       17.70880 55.65034       16.63571 14.18495 4.183270 17.98239 3.436424 -3.797433      5.413757 0.03 
1 1 1 -20 29 3  o 9.761992 4.440448  6.378465       26.52016 20.93634      -130.4 6.378465       26.52016 0.000000       0.000000 9.761992 4.440448 ?        ?        ?              ?        0.03 
1 1 1 -20 29 4  o 11.79849 3.275750  24.25460       11.18052 17.32792      67.5   25.52569       16.47158 23.16861       15.22516 11.59394 4.087730 11.19026 3.931299 0.4036827      5.671388 0.03 
1 1 1 -20 29 5  o 19.47744 1.888561  57.10932       10.14835 8.074162      -166.0 5.056606       17.75610 82.36185       12.36740 8.544269 3.777844 23.39894 1.908340 -14.85467      4.232478 0.03 
1 1 1 -20 29 6  o 14.43213 2.362878  32.94456       9.198169 8.597849      -87.9  28.63302       17.76934 34.52274       10.75059 11.95189 4.242738 14.48874 2.756461 -2.536843      5.059536 0.02 
1 1 1 -20 29 7  o 10.57605 3.924001  20.98285       15.42803 4.764612      -95.2  26.44962       21.46480 15.14026       22.19034 11.33601 4.514652 9.959224 4.317065 1.376788       6.246530 0.01 
1 1 1 -20 29 8  o 8.714292 2.889922  12.71628       8.204324 4.454153      68.1   22.49335       16.72326 9.617232       9.415230 10.73272 4.063743 7.983654 3.042985 2.749070       5.076787 0.01 
1 1 1 -20 29 9  o 7.244620 2.874203  6.936576       8.667881 8.192202      155.6  15.70554       25.67959 5.809038       9.208304 9.980648 4.469680 7.101903 2.910265 2.878745       5.333637 0.01 
1 1 1 -20 29 10 o 6.548343 2.714819  4.312484       8.137668 14.44449      -102.9 20.29239       16.91788 -0.4977361     9.281998 10.15577 4.019814 6.000579 2.687247 4.155189       4.835308 0.02 
1 1 1 -20 29 11 o 8.651953 2.884475  12.98714       8.171001 15.59319      70.6   -5.095946      18.10859 17.61013       9.156092 7.275342 3.430067 9.888878 3.029049 -2.613536      4.576079 0.03 
1 1 1 -20 29 12 o 11.77302 2.980109  24.97186       9.809741 5.260261      -62.5  32.44991       18.79575 22.17231       11.50030 11.68888 4.332222 10.66875 3.413663 1.020133       5.515546 0.01 
1 1 1 -20 29 13 o 8.234333 3.279217  11.62919       11.32392 4.848695      62.9   -27.23261      27.12335 19.83288       12.46197 7.120965 3.536831 9.889180 3.548342 -2.768216      5.009981 0.01 
1 1 1 -20 29 14 o 6.951016 2.952581  5.698312       9.994032 7.471027      -80.2  -6.660240      18.33327 10.92368       11.92106 6.947818 3.325188 8.058217 3.307749 -1.110399      4.690211 0.01 
1 1 1 -20 29 15 f 4.627038 2.245895  -10.73120      9.098701 2.490820      -11.7  -21.43123      17.23055 -6.593903      10.71432 5.826073 2.880385 5.458520 2.592617 0.3675532      3.875343 0.00 
1 1 1 -20 30 2  o 11.96554 2.832285  23.93863       9.320518 8.110413      -39.6  23.39027       16.78448 24.18312       11.20731 11.07952 4.096158 11.70721 3.290445 -0.6276941     5.254097 0.02 
1 1 1 -20 30 3  o 12.16667 2.799401  24.76211       9.317902 7.863397      152.7  23.15946       17.09397 25.43962       11.11428 10.95919 4.117508 12.00767 3.239011 -1.048478      5.238803 0.02 
1 1 1 -20 30 4  f 8.665299 3.010302  12.43656       8.912406 5.880009      156.2  12.36842       16.54289 12.46443       10.57892 9.185670 3.844331 8.744459 3.248410 0.4412107      5.032996 0.01 
1 1 1 -20 30 5  o 7.822806 3.106882  8.519121       10.13829 5.542770      -23.4  0.000000       0.000000 8.519121       10.13829 ?        ?        7.822806 3.106882 ?              ?        0.01 
1 1 1 -20 30 6  o 17.75627 2.055680  48.85689       10.00991 4.442654      131.0  37.45435       18.45061 53.61287       11.91599 13.17269 4.332361 18.31023 2.385999 -5.137538      4.945942 0.02 
1 1 1 -20 30 7  f 8.547529 2.996457  12.40382       8.841993 10.87525      -24.9  9.528128       17.53399 13.38447       10.23922 8.713124 3.806330 8.813204 3.208978 -0.1000795     4.978523 0.02 
1 1 1 -20 30 8  o 10.97332 2.919038  21.22880       9.104584 11.01581      -142.0 10.94332       17.55634 25.01255       10.64837 8.809600 3.829171 11.71202 3.175157 -2.902420      4.974351 0.03 
1 1 1 -20 30 9  o 6.417862 2.979303  -3.595624      12.80894 7.695172      64.5   -13.36443      17.10029 8.891657       19.33378 6.482133 3.130058 8.646029 3.874665 -2.163896      4.980994 0.01 
1 1 1 -20 30 10 o 7.902049 3.036608  10.21225       9.426779 10.06857      -50.0  17.76640       17.99449 7.354924       11.06692 9.508325 3.996346 7.510259 3.143822 1.998066       5.084722 0.02 
1 1 1 -20 30 11 o 13.48689 2.909594  32.43938       10.64127 3.446816      158.5  -0.3506060     18.23360 49.37627       13.10444 7.511538 3.509559 16.72468 2.910098 -9.213142      4.559131 0.01 
1 1 1 -20 30 12 o 7.793172 3.149807  9.814996       10.61112 8.943393      115.4  24.75096       18.38723 2.357024       12.99302 10.21817 4.140383 6.968701 3.145067 3.249468       5.199444 0.02 
1 1 1 -19 0  1  o 12.20318 4.607297  28.16510       14.71327 35.38470      180.0  28.16510       14.71327 28.16510       14.71327 12.20318 4.607297 12.20318 4.607297 0.000000       0.000000 0.01 
1 1 1 -19 0  3  o 70.37390 2.975217  696.4749       58.25964 18.51022      180.0  696.4749       58.25964 696.4749       58.25964 70.37390 2.975217 70.37390 2.975217 0.000000       0.000000 0.04 
1 1 1 -19 0  4  o 99.02207 3.125571  1375.953       86.27608 7.658429      180.0  1375.953       86.27608 1375.953       86.27608 99.02207 3.125571 99.02207 3.125571 0.000000       0.000000 0.02 
1 1 1 -19 0  5  o 69.69483 1.923169  680.5065       37.38355 1.276003      0.0    680.5065       37.38355 680.5065       37.38355 69.69483 1.923169 69.69483 1.923169 0.000000       0.000000 0.00 
1 1 1 -19 0  6  o 52.14052 2.465823  382.7079       35.73719 27.78752      180.0  382.7079       35.73719 382.7079       35.73719 52.14052 2.465823 52.14052 2.465823 0.000000       0.000000 0.05 
1 1 1 -19 0  7  o 40.81409 2.541928  235.6595       28.72508 27.43218      0.0    235.6595       28.72508 235.6595       28.72508 40.81409 2.541928 40.81409 2.541928 0.000000       0.000000 0.04 
1 1 1 -19 0  8  o 36.53720 2.586325  189.5015       26.09193 44.84983      0.0    189.5015       26.09193 189.5015       26.09193 36.53720 2.586325 36.53720 2.586325 0.000000       0.000000 0.07 
1 1 1 -19 0  9  o 29.06986 2.872002  121.6492       22.76568 32.45567      180.0  121.6492       22.76568 121.6492       22.76568 29.06986 2.872002 29.06986 2.872002 0.000000       0.000000 0.04 
1 1 1 -19 0  10 o 131.8407 3.391683  2438.712       124.7457 50.85341      180.0  2438.712       124.7457 2438.712       124.7457 131.8407 3.391683 131.8407 3.391683 0.000000       0.000000 0.26 
1 1 1 -19 0  11 o 157.6056 3.819891  3487.149       167.9796 9.535081      180.0  3487.149       167.9796 3487.149       167.9796 157.6056 3.819891 157.6056 3.819891 0.000000       0.000000 0.06 
1 1 1 -19 0  12 o 142.7081 3.568222  2858.851       142.0684 12.54737      0.0    2858.851       142.0684 2858.851       142.0684 142.7081 3.568222 142.7081 3.568222 0.000000       0.000000 0.08 
1 1 1 -19 0  13 o 92.90221 2.003415  1208.604       51.94596 60.30342      0.0    1208.604       51.94596 1208.604       51.94596 92.90221 2.003415 92.90221 2.003415 0.000000       0.000000 0.24 
1 1 1 -19 0  14 o 61.81612 2.580891  537.5862       44.39698 25.74891      0.0    537.5862       44.39698 537.5862       44.39698 61.81612 2.580891 61.81612 2.580891 0.000000       0.000000 0.07 
1 1 1 -19 0  15 o 67.29227 1.833773  634.6389       34.41850 12.49158      0.0    634.6389       34.41850 634.6389       34.41850 67.29227 1.833773 67.29227 1.833773 0.000000       0.000000 0.04 
1 1 1 -19 0  16 o 35.74153 1.926287  180.2312       19.10707 74.59068      180.0  180.2312       19.10707 180.2312       19.10707 35.74153 1.926287 35.74153 1.926287 0.000000       0.000000 0.13 
1 1 1 -19 0  17 o 73.27046 1.879080  752.4786       38.40953 1.290132      0.0    752.4786       38.40953 752.4786       38.40953 73.27046 1.879080 73.27046 1.879080 0.000000       0.000000 0.00 
1 1 1 -19 0  18 o 26.03055 2.295422  97.06362       16.38184 33.30890      0.0    97.06362       16.38184 97.06362       16.38184 26.03055 2.295422 26.03055 2.295422 0.000000       0.000000 0.05 
1 1 1 -19 0  19 o 91.88129 2.885584  1187.846       73.90941 16.80445      0.0    1187.846       73.90941 1187.846       73.90941 91.88129 2.885584 91.88129 2.885584 0.000000       0.000000 0.08 
1 1 1 -19 0  20 o 6.691539 4.359035  -1.612186      19.75096 25.71302      180.0  -1.612186      19.75096 -1.612186      19.75096 6.691539 4.359035 6.691539 4.359035 0.000000       0.000000 0.01 
1 1 1 -19 0  21 o 19.35906 2.015596  54.18484       10.60671 26.67565      0.0    54.18484       10.60671 54.18484       10.60671 19.35906 2.015596 19.35906 2.015596 0.000000       0.000000 0.03 
1 1 1 -19 0  22 o 5.380232 3.130574  4.939481       7.752239 17.90193      0.0    4.939481       7.752239 4.939481       7.752239 5.380232 3.130574 5.380232 3.130574 0.000000       0.000000 0.01 
1 1 1 -19 0  23 f 54.80305 1.556182  421.8160       23.78391 66.74744      180.0  421.8160       23.78391 421.8160       23.78391 54.80305 1.556182 54.80305 1.556182 0.000000       0.000000 0.30 
1 1 1 -19 0  24 o 3.543707 2.423928  -4.756769      7.573371 25.55730      0.0    -4.756769      7.573371 -4.756769      7.573371 3.543707 2.423928 3.543707 2.423928 0.000000       0.000000 0.01 
1 1 1 -19 0  25 o 51.38646 1.643422  372.0233       23.53968 28.03988      0.0    372.0233       23.53968 372.0233       23.53968 51.38646 1.643422 51.38646 1.643422 0.000000       0.000000 0.16 
1 1 1 -19 0  26 o 5.264488 3.249135  3.219640       9.376726 10.93683      180.0  3.219640       9.376726 3.219640       9.376726 5.264488 3.249135 5.264488 3.249135 0.000000       0.000000 0.01 
1 1 1 -19 0  27 o 22.49240 2.210191  73.79594       13.55962 22.97181      180.0  73.79594       13.55962 73.79594       13.55962 22.49240 2.210191 22.49240 2.210191 0.000000       0.000000 0.07 
1 1 1 -19 0  28 o 12.48110 7.499938  39.07287       47.13308 25.10204      0.0    39.07287       47.13308 39.07287       47.13308 12.48110 7.499938 12.48110 7.499938 0.000000       0.000000 0.05 
1 1 1 -19 0  29 o 12.41048 4.124220  29.30127       12.72543 3.506836      0.0    29.30127       12.72543 29.30127       12.72543 12.41048 4.124220 12.41048 4.124220 0.000000       0.000000 0.01 
1 1 1 -19 0  30 f 13.41111 4.082524  33.55265       13.35391 11.29363      180.0  33.55265       13.35391 33.55265       13.35391 13.41111 4.082524 13.41111 4.082524 0.000000       0.000000 0.03 
1 1 1 -19 0  31 o 6.347328 3.787010  8.251466       11.85174 15.39077      0.0    8.251466       11.85174 8.251466       11.85174 6.347328 3.787010 6.347328 3.787010 0.000000       0.000000 0.02 
1 1 1 -19 0  32 o 21.77911 2.658102  74.25840       15.53154 14.97865      180.0  74.25840       15.53154 74.25840       15.53154 21.77911 2.658102 21.77911 2.658102 0.000000       0.000000 0.07 
1 1 1 -19 0  33 o 4.195129 2.919437  -7.521737      12.19937 2.790402      0.0    -7.521737      12.19937 -7.521737      12.19937 4.195129 2.919437 4.195129 2.919437 0.000000       0.000000 0.00 
1 1 1 -19 0  34 o 4.422202 3.046475  -4.828261      12.46180 4.377225      0.0    -4.828261      12.46180 -4.828261      12.46180 4.422202 3.046475 4.422202 3.046475 0.000000       0.000000 0.00 
1 1 1 -19 1  1  o 56.07867 1.993153  440.3948       31.17870 36.15869      86.1   440.3948       31.17870 0.000000       0.000000 56.07867 1.993153 ?        ?        ?              ?        0.06 
1 1 1 -19 1  2  o 171.1034 2.396306  4096.895       114.5543 43.98431      -111.4 4119.926       140.1398 4050.516       198.8688 171.5105 2.924556 169.8279 4.191282 1.682648       5.110760 0.22 
1 1 1 -19 1  3  o 172.7336 2.070854  4173.584       99.93946 57.57200      168.6  4145.553       140.6575 4202.163       142.0239 172.0391 2.926340 173.2085 2.934821 -1.169342      4.144471 0.30 
1 1 1 -19 1  4  o 39.77380 1.374269  221.3868       15.24848 84.45800      -179.3 191.7199       21.15857 253.4455       21.99496 36.96447 2.056871 42.53085 1.855473 -5.566376      2.770108 0.11 
1 1 1 -19 1  5  o 120.2386 1.905637  2022.012       64.01693 43.60850      -84.8  2043.400       114.8322 2012.367       77.11128 120.6680 3.409546 119.9189 2.301545 0.7490845      4.113650 0.18 
1 1 1 -19 1  6  o 123.1560 1.892234  2121.382       65.10904 34.86608      85.5   2205.727       114.5804 2081.160       79.12495 125.3869 3.273550 121.9455 2.322399 3.441406       4.013685 0.16 
1 1 1 -19 1  7  o 218.2902 2.845964  6675.597       173.5699 41.36927      4.7    6775.687       303.4623 6626.932       211.5989 219.2867 4.953151 217.3383 3.484708 1.948380       6.056145 0.33 
1 1 1 -19 1  8  o 57.80746 1.478860  467.5017       23.86520 13.10561      -111.7 480.0006       29.98985 445.9196       39.40811 58.55279 1.835493 56.37767 2.508166 2.175117       3.108043 0.03 
1 1 1 -19 1  9  o 120.8589 1.866409  2043.275       63.02259 71.28300      178.3  2080.254       78.57098 1976.560       105.5344 121.9041 2.306923 118.6735 3.185828 3.230560       3.933369 0.32 
1 1 1 -19 1  10 o 97.69950 1.672790  1334.953       45.66093 37.07567      -94.1  1329.567       56.04392 1345.589       78.74828 97.47335 2.057936 97.93513 2.881138 -0.4617767     3.540629 0.14 
1 1 1 -19 1  11 o 127.6837 1.665488  2280.248       59.41390 69.99149      -141.8 2290.340       84.37452 2270.322       83.67770 127.8872 2.361422 127.3283 2.352198 0.5588684      3.333039 0.35 
1 1 1 -19 1  12 o 27.08038 1.494496  102.8647       11.26350 56.70531      51.4   103.1427       16.10048 102.5983       15.76287 27.05834 2.147338 26.99063 2.106997 0.6771469E-01  3.008405 0.06 
1 1 1 -19 1  13 o 58.64995 1.779995  481.7511       29.13361 21.17782      -123.4 474.5654       40.74179 489.2703       41.67639 58.13662 2.514244 59.02989 2.532906 -0.8932686     3.568898 0.05 
1 1 1 -19 1  14 o 68.19901 1.483438  650.5438       28.26560 39.89276      37.0   697.6207       50.58923 629.1774       34.08158 70.48932 2.573080 67.02396 1.821720 3.465355       3.152682 0.12 
1 1 1 -19 1  15 o 77.18335 1.333047  833.1199       28.74615 58.94348      -148.1 829.4470       40.72234 836.7681       40.58442 76.96981 1.893658 77.31009 1.878937 -0.3402786     2.667648 0.21 
1 1 1 -19 1  16 o 25.36773 1.809696  90.55692       12.74196 27.24422      18.8   74.21172       21.87224 98.95393       15.67691 22.68135 3.569360 26.48767 2.136504 -3.806322      4.159926 0.03 
1 1 1 -19 1  17 o 30.43836 1.460556  129.9417       12.38457 49.19262      21.6   120.0214       17.41414 140.0938       17.61648 29.17992 2.151151 31.55433 2.008676 -2.374416      2.943166 0.07 
1 1 1 -19 1  18 o 56.95172 1.492703  454.3324       23.73102 1.470764      9.6    459.4786       41.70213 451.8678       28.85947 57.11338 2.620404 56.75920 1.822235 0.3541756      3.191717 0.00 
1 1 1 -19 1  19 o 30.83825 1.750931  133.6951       15.02386 22.00245      8.3    128.7724       25.66893 136.2602       18.52918 30.05790 3.101061 31.08474 2.146711 -1.026842      3.771598 0.04 
1 1 1 -19 1  20 f 92.85732 1.691478  1208.755       43.88270 9.201054      -108.8 1213.995       53.80980 1198.349       75.82509 92.97698 2.071453 92.08182 2.951138 0.8951645      3.605569 0.05 
1 1 1 -19 1  21 o 29.54726 1.491936  122.6730       12.27639 18.86728      155.7  104.9015       20.93582 131.9858       15.15538 27.10500 2.805076 30.61460 1.779522 -3.509605      3.321919 0.04 
1 1 1 -19 1  22 o 17.86256 1.479772  45.06027       7.318769 24.32080      57.2   37.63600       10.09630 53.28166       10.62449 16.17676 2.298497 19.35718 1.992961 -3.180416      3.042201 0.03 
1 1 1 -19 1  23 o 29.10075 1.266171  118.9931       10.26991 30.14545      -130.7 120.2938       14.02023 117.4872       15.08595 29.18718 1.727021 28.81402 1.884288 0.3731651      2.556002 0.08 
1 1 1 -19 1  24 o 21.71740 1.425831  66.60015       8.603554 3.226656      -177.3 70.49477       12.16324 62.70037       12.17129 22.23900 1.978220 20.93398 2.109758 1.305021       2.892133 0.01 
1 1 1 -19 1  25 o 21.14982 1.470934  63.33613       8.637656 19.33952      60.3   67.97881       12.43551 59.00808       12.00675 21.77703 2.068687 20.25359 2.154884 1.523441       2.987138 0.04 
1 1 1 -19 1  26 o 56.05961 1.224920  442.4341       19.18531 10.63324      -163.2 455.3863       28.44906 431.6304       25.98262 56.59350 1.801541 55.15512 1.688099 1.438377       2.468851 0.07 
1 1 1 -19 1  27 o 25.34081 1.591604  91.57023       11.21159 14.07264      -108.0 87.82362       17.59580 94.13094       14.54691 24.39618 2.622663 25.52250 2.057453 -1.126318      3.333388 0.05 
1 1 1 -19 1  28 o 8.177891 2.708778  9.668232       7.208630 7.631043      168.3  4.804105       9.662149 15.77464       10.82590 7.465110 3.009772 10.18135 3.316797 -2.716239      4.478825 0.01 
1 1 1 -19 1  29 o 30.00414 2.110557  132.9183       17.57963 8.220044      -163.2 132.9183       17.57963 0.000000       0.000000 30.00414 2.110557 ?        ?        ?              ?        0.04 
1 1 1 -19 1  30 o 29.91783 1.502311  129.5009       12.51725 18.28923      30.9   128.4431       17.64169 130.5732       17.76305 29.25315 2.174065 29.49910 2.170449 -0.2459450     3.072036 0.10 
1 1 1 -19 1  31 o 7.331240 2.855626  6.910540       8.420749 18.90353      -149.9 7.615950       11.72900 6.160170       12.09700 8.032294 3.287226 7.845826 3.285763 0.1864681      4.647805 0.02 
1 1 1 -19 1  32 o 13.73895 2.617766  31.22108       9.681585 6.859146      33.0   36.90018       13.92517 25.90730       13.46984 14.05903 3.546134 11.56314 3.693858 2.495893       5.120513 0.02 
1 1 1 -19 1  33 o 13.86048 2.630642  32.64501       9.814580 4.094244      4.6    33.16385       14.13523 32.16204       13.63795 12.72295 3.733515 12.61792 3.657259 0.1050348      5.226345 0.01 
1 1 1 -19 1  34 o 10.39283 3.700336  23.72596       13.52567 2.052937      -136.4 0.000000       0.000000 23.72596       13.52567 ?        ?        10.39283 3.700336 ?              ?        0.00 
1 1 1 -19 1  35 o 7.142617 2.913351  8.263236       9.174849 3.394661      20.6   6.871528       13.31406 9.521755       12.66095 7.305356 3.248447 7.613388 3.280411 -0.3080320     4.616655 0.01 
1 1 1 -19 2  1  o 81.28521 1.694534  923.8111       38.48332 34.91079      -25.8  906.5255       45.82452 965.1725       70.88476 80.47964 2.039629 82.94676 3.064006 -2.467117      3.680790 0.08 
1 1 1 -19 2  2  o 235.7533 2.646658  7780.920       174.3277 51.00880      136.3  7731.967       245.2428 7830.920       247.8511 234.7594 3.739061 236.2525 3.754945 -1.493134      5.299075 0.34 
1 1 1 -19 2  3  f 38.53819 1.441646  207.8983       15.49511 29.36550      34.0   211.3199       22.26122 204.6825       21.58138 38.81364 2.060213 38.19987 2.029400 0.6137695      2.891876 0.04 
1 1 1 -19 2  4  o 31.80695 1.510794  141.7482       13.38736 64.78792      -51.1  151.6476       19.47722 132.8835       18.43122 32.85512 2.133378 30.74389 2.159513 2.111233       3.035588 0.07 
1 1 1 -19 2  5  o 83.68936 1.600152  979.2362       37.41470 34.44325      -14.9  661.1451       52.33855 1311.670       53.50552 68.65669 2.733992 96.83722 1.977632 -28.18053      3.374276 0.10 
1 1 1 -19 2  6  o 167.9716 2.844382  3952.318       133.4856 28.88256      95.4   0.000000       0.000000 3952.318       133.4856 ?        ?        167.9716 2.844382 ?              ?        0.17 
1 1 1 -19 2  7  o 189.1414 2.200795  5006.137       116.2993 45.95485      -110.3 5114.202       168.0951 4906.912       161.0735 190.9995 3.150011 187.1028 3.081292 3.896637       4.406465 0.30 
1 1 1 -19 2  8  o 34.43633 1.403356  166.0551       13.47364 33.50480      -83.6  159.7378       19.62617 171.6866       18.53023 33.72318 2.093354 34.98211 1.903105 -1.258930      2.829124 0.04 
1 1 1 -19 2  9  o 64.69122 1.300847  585.0057       23.51160 54.84364      116.2  576.5449       33.55188 593.1692       32.95696 64.17160 1.873390 65.09544 1.813883 -0.9238434     2.607636 0.14 
1 1 1 -19 2  10 o 35.81902 1.345926  179.6169       13.44536 39.38649      94.1   183.4834       19.45226 176.0797       18.60523 36.16218 1.932344 35.42671 1.886523 0.7354736      2.700541 0.06 
1 1 1 -19 2  11 o 53.27079 1.469305  397.1050       21.84726 82.67268      -24.0  399.5895       27.05378 392.4474       37.04179 53.41322 1.815516 52.86934 2.514920 0.5438843      3.101761 0.18 
1 1 1 -19 2  12 o 79.81571 1.555859  890.9675       34.69521 44.12438      2.9    883.3704       42.40462 906.3531       60.34556 79.45132 1.910299 80.36451 2.691432 -0.9131927     3.300461 0.15 
1 1 1 -19 2  13 o 50.59259 1.263137  357.8625       17.85452 54.53501      -111.8 366.8908       25.56514 349.2659       24.94645 51.17414 1.790839 49.92829 1.791247 1.245853       2.532918 0.12 
1 1 1 -19 2  14 f 38.18819 1.334368  204.1779       14.21502 28.11420      -154.2 204.3187       20.72228 204.0528       19.53625 38.15307 1.950477 38.13824 1.838872 0.1483154E-01  2.680636 0.05 
1 1 1 -19 2  15 o 59.90285 1.472152  501.9579       24.63832 14.27841      38.6   484.3050       41.99833 511.2214       30.42367 58.70328 2.566906 60.40563 1.804723 -1.702354      3.137839 0.04 
1 1 1 -19 2  16 o 56.30436 1.467160  443.8322       23.06004 50.96092      53.4   450.8849       40.42729 440.4308       28.07538 56.62392 2.562067 56.05747 1.794905 0.5664482      3.128237 0.14 
1 1 1 -19 2  17 o 15.29285 2.644424  33.78075       10.89007 37.16217      -82.4  18.23210       18.72976 41.72169       13.38511 12.21565 4.353857 16.98751 2.925777 -4.771865      5.245592 0.03 
1 1 1 -19 2  18 o 59.76743 1.487407  500.0339       24.83735 45.30153      -14.2  527.4647       43.60582 486.8607       30.21831 61.21053 2.555429 58.91478 1.838090 2.295753       3.147823 0.14 
1 1 1 -19 2  19 o 9.818551 2.478503  14.07878       6.798688 86.60363      141.0  8.409308       14.70577 15.61995       7.667266 9.709558 3.776064 10.34073 2.643908 -0.6311722     4.609653 0.04 
1 1 1 -19 2  20 o 77.35317 1.091409  837.1113       23.58721 27.12930      68.6   808.0059       32.97015 867.6252       33.75853 75.93858 1.553988 78.69312 1.535451 -2.754547      2.184602 0.13 
1 1 1 -19 2  21 o 29.96798 1.484007  126.1822       12.38657 3.718362      16.0   119.5569       13.57010 159.2706       30.32632 29.14544 1.673522 33.33676 3.299232 -4.191326      3.699406 0.01 
1 1 1 -19 2  22 o 21.47356 1.737480  65.20702       10.33505 10.25085      -148.2 60.17677       19.11002 67.28651       12.28697 20.24603 3.505275 21.76566 2.044452 -1.519632      4.057923 0.02 
1 1 1 -19 2  23 o 70.76418 1.136415  701.8221       22.46784 39.99278      95.3   721.5272       32.21437 683.1580       31.35184 71.63323 1.609624 69.70248 1.609918 1.930748       2.276560 0.24 
1 1 1 -19 2  24 o 34.41823 1.188233  166.4498       11.40905 39.52789      -78.0  161.5591       16.06347 171.4283       16.20714 33.80394 1.706350 34.83218 1.670253 -1.028248      2.387755 0.14 
1 1 1 -19 2  25 f 38.84065 1.196843  212.1938       12.97227 6.138437      -102.2 206.8981       18.44199 217.3802       18.25063 38.20969 1.732025 39.18670 1.670807 -0.9770164     2.406555 0.03 
1 1 1 -19 2  26 f 30.43019 1.439628  131.0515       12.20485 15.92583      -68.7  131.9460       19.64994 130.4896       15.57298 30.21519 2.346060 30.23739 1.852275 -0.2220345E-01 2.989133 0.06 
1 1 1 -19 2  27 o 33.79910 1.289775  161.6255       12.15716 29.16181      95.5   160.1600       17.24111 163.0747       17.14495 33.42192 1.853649 33.73844 1.825666 -0.3165169     2.601744 0.13 
1 1 1 -19 2  28 o 22.54036 1.574021  72.87998       9.850186 19.78945      -103.1 74.96244       14.15915 70.92693       13.71213 22.54678 2.278972 21.93034 2.270758 0.6164341      3.217150 0.06 
1 1 1 -19 2  29 o 16.83714 1.993077  41.97622       9.194098 3.184343      -143.0 41.13152       12.72156 42.89985       13.30274 16.16813 2.923837 16.47209 3.001092 -0.3039608     4.189913 0.01 
1 1 1 -19 2  30 o 18.52248 2.886525  54.67450       14.45105 17.03274      97.9   54.67450       14.45105 0.000000       0.000000 18.52248 2.886525 ?        ?        ?              ?        0.06 
1 1 1 -19 2  31 o 11.75498 2.755364  22.78408       8.890703 19.69209      -74.5  17.71772       12.83287 27.46037       12.32897 10.09965 3.603420 12.43982 3.434561 -2.340167      4.978037 0.04 
1 1 1 -19 2  32 o 8.525695 3.030037  12.19640       9.065448 15.00830      35.2   7.252205       12.66255 17.39518       12.98447 7.890298 3.336262 9.734793 3.602077 -1.844494      4.909745 0.02 
1 1 1 -19 2  33 o 20.55763 2.754945  72.34569       15.42534 17.30176      -159.5 0.000000       0.000000 72.34569       15.42534 ?        ?        20.55763 2.754945 ?              ?        0.08 
1 1 1 -19 2  34 o 6.752667 2.848699  5.509744       9.197510 5.743937      0.1    2.425337       13.03158 8.571217       12.98304 6.908028 3.130569 7.702089 3.320279 -0.7940612     4.563410 0.01 
1 1 1 -19 2  35 o 7.703359 3.012800  10.91139       9.404145 6.093952      56.1   -1.186552      13.20975 23.34366       13.39104 6.388073 2.985485 9.990508 3.664708 -3.602435      4.726860 0.01 
1 1 1 -19 3  1  o 72.32045 1.612522  731.2292       32.58200 45.10778      28.5   724.8813       40.73751 742.4991       54.27961 71.96049 2.028257 72.77550 2.674114 -0.8150101     3.356294 0.09 
1 1 1 -19 3  2  o 96.90565 2.114909  1313.671       57.26003 61.94650      137.8  0.000000       0.000000 1313.671       57.26003 ?        ?        96.90565 2.114909 ?              ?        0.17 
1 1 1 -19 3  3  o 115.9333 1.619559  1879.134       52.45848 54.72091      -36.6  1920.733       75.77257 1840.844       72.69791 117.1587 2.314870 114.7002 2.268543 2.458519       3.241128 0.20 
1 1 1 -19 3  4  o 203.0442 2.683541  5772.665       152.2333 36.80363      -48.2  5744.438       260.9532 5787.227       187.4324 202.0842 4.621889 203.1784 3.301842 -1.094208      5.680142 0.24 
1 1 1 -19 3  5  f 129.8229 1.950442  2357.411       70.74490 51.33445      159.6  2360.414       121.6466 2355.876       86.96331 129.7006 3.359796 129.7383 2.399148 -0.3776550E-01 4.128455 0.22 
1 1 1 -19 3  6  o 88.78324 1.435614  1101.927       35.61062 74.84252      -127.7 1141.313       52.56636 1068.522       48.41182 90.32032 2.083107 87.39882 1.982600 2.921501       2.875767 0.23 
1 1 1 -19 3  7  o 55.47157 1.534767  430.5490       23.76326 63.50515      21.7   417.6558       45.02441 435.5272       27.97728 54.51218 2.967456 55.77496 1.797724 -1.262772      3.469526 0.13 
1 1 1 -19 3  8  o 75.33600 1.350479  793.3881       28.42505 31.92657      168.5  816.4177       41.48029 772.9993       39.02972 76.36856 1.945674 74.31387 1.881326 2.054695       2.706481 0.09 
1 1 1 -19 3  9  o 89.33012 1.407916  1115.629       35.13868 82.15012      69.6   1102.682       49.92337 1128.341       49.46696 88.77367 2.012838 89.80350 1.971565 -1.029831      2.817550 0.28 
1 1 1 -19 3  10 o 126.4361 1.659993  2235.781       58.63922 24.87059      167.2  2301.813       85.11572 2176.126       80.90145 128.2113 2.376144 124.6683 2.322680 3.542923       3.322785 0.13 
1 1 1 -19 3  11 o 130.7677 1.957671  2392.963       71.52386 49.17195      -157.7 2393.974       87.80434 2390.969       123.3068 130.7377 2.403834 130.4446 3.386236 0.2930450      4.152712 0.26 
1 1 1 -19 3  12 o 34.88521 1.587161  170.5655       15.42886 29.96140      -21.0  165.7789       19.05909 179.6665       26.28062 34.35802 1.994037 35.70399 2.653530 -1.345974      3.319247 0.04 
1 1 1 -19 3  13 o 45.80782 1.284692  293.6167       16.42557 30.75782      59.5   287.5076       23.61344 299.3438       22.86325 45.28598 1.870339 46.21836 1.773861 -0.9323883     2.577741 0.06 
1 1 1 -19 3  14 o 34.50811 1.363705  166.7895       13.12189 36.94107      -69.8  157.2328       18.76671 175.9310       18.35447 33.44912 2.017513 35.40353 1.862148 -1.954418      2.745533 0.06 
1 1 1 -19 3  15 o 82.24474 1.566829  946.4119       36.00317 41.60361      152.6  920.6760       61.64231 959.7368       44.35492 80.94412 2.729635 82.78931 1.917594 -1.845184      3.335877 0.16 
1 1 1 -19 3  16 o 51.90343 1.472759  377.2240       21.33533 14.06157      -9.4   387.2912       37.35763 372.3510       25.99101 52.46886 2.556087 51.53589 1.807906 0.9329681      3.130832 0.04 
1 1 1 -19 3  17 o 18.69290 2.858567  50.24643       14.45556 53.70794      46.7   0.000000       0.000000 50.24643       14.45556 ?        ?        18.69290 2.858567 ?              ?        0.05 
1 1 1 -19 3  18 o 77.09341 1.548633  832.1501       33.35619 41.68003      -155.9 819.6519       57.38120 838.5291       40.99409 76.29010 2.696336 77.34443 1.897061 -1.054329      3.296827 0.17 
1 1 1 -19 3  19 o 59.59438 1.145618  496.8191       19.07463 36.32292      -63.9  494.4342       31.59391 498.1870       23.92768 59.34744 1.907898 59.65260 1.435689 -0.3051643     2.387735 0.12 
1 1 1 -19 3  20 o 45.31748 1.200269  287.6197       15.18353 39.21736      117.6  266.2820       25.53739 299.2870       18.88379 43.48540 2.108231 46.19970 1.464834 -2.714298      2.567173 0.11 
1 1 1 -19 3  21 o 84.84010 1.241319  1007.928       29.42357 12.52636      -95.9  994.8492       38.29215 1026.783       45.97624 84.21507 1.627455 85.48558 1.924996 -1.270515      2.520758 0.07 
1 1 1 -19 3  22 o 53.76974 1.380450  405.6891       20.72096 41.47082      -0.1   411.9740       23.18985 380.7982       46.14996 54.15667 1.534168 51.58414 3.218201 2.572533       3.565177 0.16 
1 1 1 -19 3  23 o 13.04717 2.522340  24.96252       8.861895 25.78572      -176.2 32.93017       18.36816 22.54525       10.11726 14.80818 4.229711 12.32171 2.973242 2.486470       5.170166 0.03 
1 1 1 -19 3  24 f 25.40931 1.610171  91.33595       11.37198 17.20702      -106.9 84.70541       21.41600 93.93970       13.42034 23.99553 3.280240 25.71240 1.881160 -1.716866      3.781368 0.04 
1 1 1 -19 3  25 o 31.11146 1.262670  136.3524       10.95261 18.80682      -11.8  140.2822       15.62446 132.5557       15.35765 31.42723 1.786822 30.54074 1.807932 0.8864899      2.541918 0.07 
1 1 1 -19 3  26 o 19.25735 1.580355  52.84181       8.428062 11.40713      -165.3 49.06017       11.74134 56.86143       12.10515 18.33432 2.345812 19.79712 2.227144 -1.462801      3.234657 0.03 
1 1 1 -19 3  27 o 6.497819 2.511705  4.257158       6.476569 2.087279      176.1  -10.92108      8.806313 22.13841       9.558339 4.870198 2.323652 12.01697 2.883763 -7.146771      3.703437 0.00 
1 1 1 -19 3  28 o 7.004855 2.643211  5.728510       7.061140 19.35225      52.5   2.353006       9.607882 9.693055       10.41250 6.966766 2.923646 8.655247 3.221322 -1.688481      4.350244 0.02 
1 1 1 -19 3  29 o 31.29919 1.445869  140.6440       12.60950 5.960276      -109.8 128.5148       17.51827 153.6844       18.16432 29.44475 2.144170 32.31164 2.022238 -2.866896      2.947357 0.03 
1 1 1 -19 3  30 o 31.66352 1.482092  145.0489       13.07490 9.457552      -27.2  153.1301       18.97862 137.7484       18.03858 31.95175 2.138289 30.29198 2.145273 1.659767       3.028940 0.05 
1 1 1 -19 3  31 o 7.432186 3.201453  3.734992       12.05239 6.222322      124.4  3.734992       12.05239 0.000000       0.000000 7.432186 3.201453 ?        ?        ?              ?        0.01 
1 1 1 -19 3  32 o 10.56244 3.644939  21.41780       13.05705 7.090564      -109.5 0.000000       0.000000 21.41780       13.05705 ?        ?        10.56244 3.644939 ?              ?        0.01 
1 1 1 -19 3  33 o 13.15749 2.772373  30.20156       9.869350 8.233065      81.3   41.06507       14.09796 19.76083       13.82091 14.52484 3.512838 9.830886 3.700498 4.693951       5.102325 0.02 
1 1 1 -19 3  34 o 10.39935 3.038457  20.71569       9.379682 3.506882      98.7   24.53663       13.45136 17.09953       13.08594 10.52212 3.695310 9.078565 3.552991 1.443554       5.126311 0.01 
1 1 1 -19 3  35 o 5.347738 2.491637  -2.931912      9.087753 6.807445      -113.1 11.00740       12.93062 -16.53739      12.77484 7.826922 3.342632 5.102108 2.514488 2.724814       4.182803 0.01 
1 1 1 -19 4  1  o 85.39120 1.461194  1019.302       34.86036 16.41297      -65.5  1021.279       49.70430 1017.388       48.90540 85.44402 2.082099 85.28275 2.052507 0.1612701      2.923683 0.04 
1 1 1 -19 4  2  o 130.2811 1.741985  2373.371       63.40694 38.94577      154.8  2406.051       90.63837 2342.051       88.73386 131.1103 2.474369 129.3567 2.455215 1.753540       3.485769 0.15 
1 1 1 -19 4  3  o 80.45789 1.596372  905.0620       35.88504 24.91771      -97.4  935.9538       60.90676 888.6367       44.41208 81.71517 2.671382 79.68092 1.996541 2.034248       3.335035 0.06 
1 1 1 -19 4  4  o 58.22771 1.341142  473.9141       21.81801 43.54550      -135.8 474.8270       31.71428 473.0938       30.06259 58.23174 1.952084 58.13208 1.853339 0.9965897E-01  2.691746 0.08 
1 1 1 -19 4  5  o 79.66982 1.562737  887.4240       34.78488 36.89220      -64.5  923.9225       60.60761 869.4955       42.47755 81.18251 2.675763 78.84375 1.928330 2.338760       3.298206 0.10 
1 1 1 -19 4  6  o 45.62252 1.330409  291.1923       16.93991 14.99818      14.0   284.8099       24.93456 296.6632       23.08546 45.07813 1.984682 46.02168 1.798882 -0.9435539     2.678607 0.02 
1 1 1 -19 4  7  o 104.8217 1.518813  1536.218       44.48015 44.55909      176.2  1563.614       64.51857 1511.401       61.40568 105.7042 2.184650 103.9301 2.114737 1.774071       3.040528 0.17 
1 1 1 -19 4  8  f 117.2122 1.601636  1921.135       52.45026 71.88937      77.6   1876.008       73.88032 1966.992       74.47499 115.7680 2.284175 118.5458 2.248607 -2.777763      3.205259 0.31 
1 1 1 -19 4  9  o 47.28931 1.952410  313.4137       25.74007 33.59405      7.6    286.0760       38.57926 335.3468       34.55606 45.06187 3.082889 48.86581 2.539811 -3.803940      3.994351 0.06 
1 1 1 -19 4  10 o 70.52312 1.319686  695.3007       26.00238 16.73443      -120.7 691.8721       37.43652 698.4965       36.14340 70.29429 1.907948 70.63652 1.832973 -0.3422318     2.645761 0.05 
1 1 1 -19 4  11 o 89.95721 1.409792  1131.498       35.43252 57.18201      -164.9 1156.427       51.31290 1108.779       48.98632 90.89854 2.020499 89.01041 1.969805 1.888130       2.821799 0.21 
1 1 1 -19 4  12 o 72.62713 1.320230  737.4937       26.78916 47.46732      -72.5  730.1921       38.32543 744.4694       37.46057 72.20794 1.901382 72.91666 1.840280 -0.7087250     2.646107 0.14 
1 1 1 -19 4  13 o 126.9704 1.919887  2256.618       68.10655 73.85643      -132.9 2271.197       83.99960 2228.643       116.3561 127.3144 2.361506 125.8891 3.311063 1.425285       4.066921 0.38 
1 1 1 -19 4  14 o 102.0944 1.701168  1458.598       48.52438 64.42410      116.0  1439.738       83.35921 1468.264       59.67761 101.2145 2.950963 102.3876 2.086186 -1.173103      3.613912 0.29 
1 1 1 -19 4  15 o 115.0153 1.568185  1850.960       50.39223 29.82602      -23.4  1865.407       71.88177 1836.998       70.66458 115.3676 2.230099 114.4892 2.209156 0.8783569      3.139062 0.16 
1 1 1 -19 4  16 o 61.26405 1.484193  525.1713       25.40429 25.74959      -114.8 512.1869       43.94301 531.6895       31.13451 60.34316 2.612650 61.59209 1.811250 -1.248924      3.179082 0.08 
1 1 1 -19 4  17 o 39.57875 1.362941  219.4325       15.04879 36.14961      101.6  191.5927       21.02953 248.6517       21.54420 36.91216 2.047169 42.08968 1.836498 -5.177517      2.750205 0.07 
1 1 1 -19 4  18 o 95.14030 1.427308  1266.975       37.93962 73.11594      -112.3 1295.745       78.94126 1258.333       43.26381 95.86095 2.950999 94.78629 1.633685 1.074654       3.373029 0.35 
1 1 1 -19 4  19 o 54.06566 1.254258  409.0486       18.94608 33.36411      60.5   383.4718       38.41881 417.2675       21.77843 52.12729 2.646619 54.57344 1.429580 -2.446152      3.008038 0.10 
1 1 1 -19 4  20 o 45.71340 1.348392  292.8843       17.20266 42.11180      -27.1  254.4990       26.07811 322.4557       22.88911 42.48904 2.204327 47.92059 1.712358 -5.431553      2.791277 0.12 
1 1 1 -19 4  21 o 46.87989 1.071982  307.5878       14.04058 23.42539      -124.9 296.0916       20.03659 318.6795       19.68093 45.92064 1.564009 47.65450 1.479987 -1.733856      2.153250 0.07 
1 1 1 -19 4  22 o 55.87045 1.074106  437.1141       16.76641 15.78741      -47.1  417.7581       23.66390 456.6259       23.75895 54.52557 1.554959 57.02052 1.492653 -2.494953      2.155437 0.07 
1 1 1 -19 4  23 o 35.12097 1.817167  174.3319       17.77022 34.22227      42.2   190.1309       26.92560 162.1400       23.65302 36.44621 2.662618 33.68210 2.532023 2.764103       3.674327 0.11 
1 1 1 -19 4  24 o 18.19616 2.002610  47.44046       10.01279 26.29271      157.0  43.54745       19.14762 48.90568       11.74690 16.84962 4.105620 18.39700 2.338166 -1.547384      4.724737 0.05 
1 1 1 -19 4  25 o 22.57543 1.423444  72.10905       8.932449 8.417241      -53.4  79.60940       12.65863 64.67057       12.60631 23.60224 1.936672 21.19651 2.158788 2.405729       2.900183 0.02 
1 1 1 -19 4  26 o 17.48499 1.670493  43.74916       8.061489 22.49217      162.7  45.44569       11.21689 41.93672       11.59378 17.63127 2.334381 16.85765 2.540435 0.7736206      3.450094 0.05 
1 1 1 -19 4  27 o 22.54182 1.466972  72.39501       9.188743 21.72477      -11.7  77.87913       12.94206 66.82051       13.04827 23.18728 2.017833 21.38667 2.215795 1.800613       2.996898 0.07 
1 1 1 -19 4  28 o 24.35051 2.269546  87.56496       15.26257 10.22058      173.4  0.000000       0.000000 87.56496       15.26257 ?        ?        24.35051 2.269546 ?              ?        0.04 
1 1 1 -19 4  29 o 9.048068 2.851383  12.72657       8.049748 7.198510      -150.0 8.499713       11.08571 17.44119       11.70788 8.365602 3.271298 10.41442 3.452213 -2.048819      4.755961 0.01 
1 1 1 -19 4  30 o 9.326747 2.943693  14.03178       8.576333 23.62775      -4.7   12.17991       12.36028 15.75111       11.90979 9.122265 3.484236 9.845204 3.475480 -0.7229395     4.921267 0.04 
1 1 1 -19 4  31 o 19.66810 2.776127  63.00846       14.83128 25.47893      175.8  0.000000       0.000000 63.00846       14.83128 ?        ?        19.66810 2.776127 ?              ?        0.10 
1 1 1 -19 4  32 o 4.768627 2.356381  -20.24411      11.47913 9.616353      -112.5 -20.24411      11.47913 0.000000       0.000000 4.768627 2.356381 ?        ?        ?              ?        0.01 
1 1 1 -19 4  33 o 7.619987 2.971222  9.293341       9.123949 26.42681      82.3   3.140981       12.86684 15.51577       12.93990 7.098674 3.172542 9.017836 3.531966 -1.919161      4.747610 0.04 
1 1 1 -19 4  34 o 5.440202 2.509075  -2.294315      8.868560 11.73967      -78.9  6.105090       12.58766 -10.57303      12.49690 7.265288 3.197875 5.526124 2.670231 1.739164       4.166118 0.01 
1 1 1 -19 4  35 o 4.205909 2.066578  -12.55241      8.418043 11.55873      -78.1  -7.627900      11.99546 -17.33097      11.81638 5.558855 2.668173 4.823589 2.384860 0.7352657      3.578646 0.01 
1 1 1 -19 5  1  o 34.96461 1.575749  171.2664       15.35356 51.61883      -92.1  176.5865       21.66197 165.8956       21.76481 35.45809 2.197410 34.35631 2.280355 1.101780       3.166801 0.05 
1 1 1 -19 5  2  o 28.07790 1.830054  110.7200       14.27796 46.80877      34.2   111.6422       22.32458 110.0817       18.57323 28.08447 2.886190 27.94238 2.402401 0.1420860      3.755213 0.04 
1 1 1 -19 5  3  o 92.34204 1.472097  1192.053       37.97927 27.68295      -124.6 1196.838       54.65027 1187.584       52.81818 92.49142 2.114852 92.13721 2.051812 0.3542099      2.946613 0.08 
1 1 1 -19 5  4  o 35.26218 1.654771  174.2448       16.25717 53.03646      -80.8  173.8601       21.17758 174.7967       25.36781 35.18394 2.164856 35.23789 2.594891 -0.5394745E-01 3.379358 0.06 
1 1 1 -19 5  5  o 76.05977 1.540302  808.8248       32.73193 76.01667      63.3   835.5025       56.66952 795.4691       40.09671 77.19753 2.631301 75.38850 1.905201 1.809021       3.248621 0.20 
1 1 1 -19 5  6  o 81.37430 1.386471  925.6779       31.52165 34.19901      121.9  939.1865       46.00391 913.7230       43.27758 81.93429 2.009640 80.82133 1.916577 1.112961       2.777034 0.10 
1 1 1 -19 5  7  o 126.2526 1.673655  2229.070       59.03603 25.15445      -39.6  2256.008       85.20398 2204.196       81.87463 126.9416 2.402400 125.4830 2.335359 1.458580       3.350437 0.12 
1 1 1 -19 5  8  o 112.6848 1.824987  1776.188       57.45608 8.528492      152.0  1783.126       71.02783 1763.053       97.72872 112.8655 2.252457 112.0809 3.123948 0.7846375      3.851313 0.04 
1 1 1 -19 5  9  o 181.9354 3.004651  4641.595       152.7292 73.90674      -98.0  0.000000       0.000000 4641.595       152.7292 ?        ?        181.9354 3.004651 ?              ?        0.47 
1 1 1 -19 5  10 o 99.10214 1.701974  1373.760       47.12449 22.84709      106.2  1422.741       86.45428 1353.056       56.20871 100.6588 3.077757 98.32410 2.046128 2.334740       3.695839 0.09 
1 1 1 -19 5  11 o 112.8296 1.560577  1780.470       49.19477 17.72172      124.9  1763.466       69.87464 1797.182       69.27309 112.2214 2.228606 113.2939 2.188504 -1.072495      3.123497 0.08 
1 1 1 -19 5  12 o 76.68900 1.342811  822.3424       28.77125 19.37840      -147.6 834.6219       41.72831 811.2148       39.72308 77.19645 1.936268 76.13519 1.867440 1.061256       2.690068 0.06 
1 1 1 -19 5  13 o 40.18051 1.505864  226.1385       16.87496 32.21735      30.4   252.6560       30.05678 213.9324       20.39221 42.37431 2.550611 39.04999 1.874575 3.324318       3.165383 0.06 
1 1 1 -19 5  14 o 61.03424 1.300274  520.9321       22.17273 21.99484      -52.3  525.8484       32.07154 516.4307       30.68814 61.25852 1.876094 60.71339 1.811178 0.5451241      2.607699 0.06 
1 1 1 -19 5  15 o 39.33315 1.930045  217.1929       21.14506 32.87068      142.5  249.7914       30.80940 188.1647       29.07331 42.10487 2.632195 36.48625 2.875252 5.618618       3.898144 0.06 
1 1 1 -19 5  16 o 52.87924 1.290144  391.1201       19.06050 25.25711      104.1  369.0956       26.59410 414.3844       27.33229 51.30000 1.858555 54.36635 1.801920 -3.066357      2.588657 0.07 
1 1 1 -19 5  17 o 145.0192 1.811878  2946.394       73.41170 62.73240      -94.3  3000.020       105.5584 2896.160       102.1644 146.1139 2.585774 143.5750 2.546888 2.538879       3.629444 0.43 
1 1 1 -19 5  18 o 85.76961 1.381395  1029.617       33.10261 25.94804      -2.2   1009.562       47.44075 1048.647       46.21175 84.84141 2.001395 86.48312 1.912539 -1.641716      2.768282 0.12 
1 1 1 -19 5  19 o 48.94307 1.285260  335.4980       17.55969 18.92889      -177.3 337.0656       40.68782 335.1392       19.46581 48.77834 3.000080 48.90222 1.426256 -0.1238747     3.321849 0.05 
1 1 1 -19 5  20 f 31.87995 1.549224  142.7850       13.75752 8.591798      28.1   0.000000       0.000000 142.7850       13.75752 ?        ?        31.87995 1.549224 ?              ?        0.02 
1 1 1 -19 5  21 o 88.35161 1.236908  1093.346       30.53251 29.52212      16.3   1128.899       48.37749 1069.809       39.36243 89.60636 1.932385 87.31461 1.613557 2.291756       2.517474 0.18 
1 1 1 -19 5  22 o 25.22180 1.742983  89.88305       12.20677 37.72279      -122.6 104.7290       48.83162 88.89351       12.60702 25.64759 6.731118 25.07043 1.812093 0.5771542      6.970769 0.07 
1 1 1 -19 5  23 o 39.15012 1.150373  215.1249       12.56931 35.91428      75.2   219.1972       17.88682 211.1524       17.66660 39.42720 1.627275 38.69333 1.637909 0.7338715      2.308846 0.13 
1 1 1 -19 5  24 o 23.64604 1.332567  78.86388       8.767937 12.06048      129.5  76.65999       12.17985 81.23442       12.63197 23.19835 1.895720 23.88155 1.909091 -0.6831989     2.690424 0.03 
1 1 1 -19 5  25 f 5.901471 2.639828  -3.389532      8.929673 18.72329      -158.2 -23.54132      17.45640 3.752600       10.39230 6.682467 3.210413 7.604873 3.101105 -0.9224062     4.463586 0.01 
1 1 1 -19 5  26 o 14.70187 1.852433  31.25334       7.440413 18.68707      82.8   31.79617       10.21363 30.63954       10.86083 14.60663 2.597978 14.25800 2.826328 0.3486328      3.838960 0.03 
1 1 1 -19 5  27 o 34.07054 1.300629  164.5010       12.35791 11.32564      -150.9 165.8153       17.00391 163.0296       17.99131 33.98827 1.797028 33.63603 1.922470 0.3522377      2.631578 0.05 
1 1 1 -19 5  28 o 32.54572 1.333574  150.8708       12.10043 12.44415      -46.5  154.0678       17.52226 147.9563       16.73038 32.54689 1.935692 31.92597 1.884022 0.6209126      2.701192 0.07 
1 1 1 -19 5  29 o 21.51334 1.667848  67.36924       9.946544 8.972817      17.5   73.60066       14.08315 61.16714       14.04998 22.09337 2.315912 19.94949 2.581216 2.143881       3.467871 0.03 
1 1 1 -19 5  30 o 24.10045 2.413918  89.47737       16.03539 15.50740      176.7  0.000000       0.000000 89.47737       16.03539 ?        ?        24.10045 2.413918 ?              ?        0.07 
1 1 1 -19 5  31 o 12.11808 2.800741  24.54669       9.292300 13.97303      8.3    24.34932       13.10737 24.74613       13.17549 11.46178 3.641838 11.54668 3.649141 -0.8490467E-01 5.155503 0.03 
1 1 1 -19 5  32 o 9.008990 3.058692  14.26604       9.185976 5.301348      -126.4 8.993802       13.16511 19.26820       12.82349 8.156446 3.422585 10.03942 3.599780 -1.882977      4.967143 0.01 
1 1 1 -19 5  33 o 17.09561 3.317620  54.97598       15.27441 6.827676      -28.2  54.97598       15.27441 0.000000       0.000000 17.09561 3.317620 ?        ?        ?              ?        0.03 
1 1 1 -19 5  34 o 9.104892 3.110887  16.33053       9.504412 7.593078      -69.5  -1.201497      13.71010 32.55183       13.18765 6.555649 3.056420 12.30035 3.605302 -5.744706      4.726511 0.02 
1 1 1 -19 6  1  o 67.64875 1.419807  639.7371       26.83489 34.85135      -72.0  620.1467       38.21421 658.7955       37.69173 66.54786 2.057796 68.59896 1.968643 -2.051102      2.847820 0.07 
1 1 1 -19 6  2  o 111.5073 1.599981  1738.485       49.84582 40.61365      -6.9   1778.561       72.19619 1701.981       68.90424 112.7328 2.292204 110.2839 2.236263 2.448860       3.202354 0.13 
1 1 1 -19 6  3  o 54.29211 1.375121  412.3061       20.84197 78.02293      -6.7   415.2222       30.65039 409.7981       28.42523 54.44315 2.018527 54.09570 1.883621 0.3474503      2.760884 0.13 
1 1 1 -19 6  4  o 75.68249 1.387842  800.7001       29.34583 52.64630      79.3   833.7498       43.48346 773.0577       39.76757 77.17282 2.018468 74.31686 1.916874 2.855957       2.783634 0.13 
1 1 1 -19 6  5  o 31.48254 1.896250  139.1421       16.60192 46.11471      -139.8 140.0589       24.00766 138.3019       22.98315 31.50082 2.755546 31.31311 2.651992 0.1877079      3.824408 0.05 
1 1 1 -19 6  6  o 54.63994 1.333317  417.3444       20.35422 30.20845      174.6  427.1579       30.65178 409.6037       27.22278 55.22005 1.990026 54.08572 1.804045 1.134331       2.686034 0.06 
1 1 1 -19 6  7  o 62.79943 1.573328  551.8099       27.58315 42.40604      76.0   555.0404       34.60346 546.1799       45.68111 62.95454 1.969774 62.38842 2.626604 0.5661201      3.283147 0.10 
1 1 1 -19 6  8  f 65.31228 1.324287  596.3304       24.16505 82.44142      -51.2  591.6063       35.50445 600.4075       32.98368 64.99571 1.957413 65.49001 1.804377 -0.4942932     2.662188 0.20 
1 1 1 -19 6  9  o 140.3238 1.779562  2754.517       69.76784 41.40791      -124.0 2745.713       99.46954 2763.042       97.88285 139.9983 2.543059 140.4469 2.494501 -0.4485779     3.562258 0.22 
1 1 1 -19 6  10 o 99.47533 1.478129  1383.741       41.08076 71.40871      61.8   1350.407       58.26417 1416.695       57.93121 98.21664 2.123272 100.6045 2.061031 -2.387833      2.959076 0.27 
1 1 1 -19 6  11 o 122.3709 2.287387  2097.357       78.20395 53.11184      -111.0 0.000000       0.000000 2097.357       78.20395 ?        ?        122.3709 2.287387 ?              ?        0.26 
1 1 1 -19 6  12 o 118.3149 1.601769  1958.227       52.94810 27.93980      89.0   1942.349       75.20469 1973.834       74.55931 117.7496 2.285992 118.7056 2.248122 -0.9560471     3.206214 0.14 
1 1 1 -19 6  13 o 86.53500 1.611611  1047.674       38.96393 80.92635      116.9  1015.780       68.37331 1063.013       47.41669 85.01733 2.882683 87.13564 1.947711 -2.118301      3.479000 0.30 
1 1 1 -19 6  14 o 65.20364 1.302112  594.5661       23.72089 55.36102      -87.1  576.2892       33.67693 612.5624       33.41739 64.12807 1.881670 66.12470 1.810534 -1.996635      2.611267 0.17 
1 1 1 -19 6  15 o 49.80347 1.303869  347.1581       18.12719 55.41447      84.5   339.6592       26.00987 354.2405       25.27727 49.20982 1.895345 50.26603 1.802804 -1.056217      2.615805 0.13 
1 1 1 -19 6  16 o 60.84705 1.495454  518.1429       25.42280 26.70728      -64.6  524.8759       31.39216 505.3119       43.33607 61.18532 1.838468 59.92443 2.594568 1.260887       3.179897 0.08 
1 1 1 -19 6  17 o 59.47594 1.272653  494.9001       21.14764 50.05149      -107.5 524.0878       31.97169 472.1972       28.19723 61.12248 1.874422 58.03181 1.741089 3.090668       2.558290 0.15 
1 1 1 -19 6  18 o 105.5279 1.346595  1558.588       39.70224 75.65661      81.6   1715.213       67.96403 1477.451       48.91641 110.5302 2.200835 102.6863 1.705027 7.843826       2.784024 0.41 
1 1 1 -19 6  19 o 76.15468 1.206685  811.6226       25.67446 19.47104      -74.5  814.3419       42.44903 810.0541       32.24000 76.13760 1.997252 76.04138 1.517519 0.9622192E-01  2.508363 0.09 
1 1 1 -19 6  20 o 85.39374 1.415013  1021.695       33.75960 22.53628      -110.9 1083.957       78.49297 1007.563       37.39505 87.36120 3.221408 84.77036 1.578917 2.590843       3.587541 0.12 
1 1 1 -19 6  21 o 83.83009 1.425767  985.4124       33.39330 32.29112      12.3   940.5371       75.73484 996.2422       37.20518 81.14831 3.347642 84.25320 1.580542 -3.104897      3.702002 0.19 
1 1 1 -19 6  22 o 70.20699 1.158697  690.7722       22.72800 38.21587      -157.2 685.5974       34.88860 694.5873       29.95666 69.76595 1.791384 70.31824 1.524806 -0.5522919     2.352464 0.22 
1 1 1 -19 6  23 o 31.71064 1.210120  141.3151       10.70155 2.586544      -176.4 133.8401       15.01844 149.0252       15.25282 30.75728 1.754981 32.47559 1.686838 -1.718306      2.434211 0.01 
1 1 1 -19 6  24 o 13.61913 1.812316  26.68413       6.724941 9.918393      -134.8 18.06709       8.892558 38.19588       10.27823 10.99582 2.865921 16.20861 2.337102 -5.212789      3.698047 0.01 
1 1 1 -19 6  25 o 19.85437 1.513422  55.99260       8.331864 12.07944      -164.9 56.08264       11.29434 55.88509       12.34120 19.72748 2.080466 19.62865 2.293565 0.9882164E-01  3.096575 0.03 
1 1 1 -19 6  26 o 22.87867 2.218003  75.98370       13.99998 19.57007      41.3   86.80384       22.50285 69.15096       17.88211 23.85675 3.478417 21.45315 3.070924 2.403599       4.640038 0.06 
1 1 1 -19 6  27 o 27.18441 1.379884  105.0923       10.44601 9.032702      -164.0 95.99831       14.66282 114.4646       14.88547 25.70005 2.059299 28.15337 1.903629 -2.453320      2.804375 0.03 
1 1 1 -19 6  28 o 19.06655 1.683520  52.69060       8.876077 6.316830      118.1  61.44563       12.77322 44.51518       12.34316 20.30286 2.291821 17.04950 2.679509 3.253361       3.525934 0.02 
1 1 1 -19 6  29 o 12.71254 3.389719  27.04386       12.25925 5.122868      94.2   0.000000       0.000000 27.04386       12.25925 ?        ?        12.71254 3.389719 ?              ?        0.01 
1 1 1 -19 6  30 o 22.74478 1.720105  76.28973       10.84966 14.34219      -98.6  83.54738       15.18434 68.71913       15.50826 23.27803 2.367656 20.77650 2.738248 2.501528       3.619917 0.06 
1 1 1 -19 6  31 o 25.73742 1.648598  98.31419       11.79236 10.33027      9.4    104.2375       16.66418 92.37271       16.68968 25.75901 2.341041 24.03060 2.523440 1.728415       3.442124 0.05 
1 1 1 -19 6  32 o 12.61915 2.858265  27.66028       9.842654 1.788366      118.2  41.01035       13.94412 14.40366       13.89524 14.82250 3.434468 9.054729 3.623606 5.767767       4.992604 0.01 
1 1 1 -19 6  33 o 8.271976 3.018980  12.28773       9.070260 12.02755      10.6   7.583356       12.90204 16.88463       12.75381 7.642906 3.302407 9.199440 3.532851 -1.556534      4.836003 0.02 
1 1 1 -19 6  34 o 8.406550 3.320154  14.00710       11.51800 7.185546      159.3  16.62057       13.37536 6.508326       22.65647 8.834949 3.548479 8.043356 3.805548 0.7915926      5.203259 0.01 
1 1 1 -19 7  1  o 135.8575 1.787976  2581.356       67.86662 44.15653      155.6  2581.567       96.57246 2581.151       95.39415 135.7829 2.545642 135.7758 2.514714 0.7125854E-02  3.578279 0.17 
1 1 1 -19 7  2  o 133.4865 2.056394  2493.001       76.69279 33.24598      -3.1   2641.143       144.4083 2434.804       90.51219 137.0953 3.773741 131.8760 2.456578 5.219345       4.502877 0.14 
1 1 1 -19 7  3  o 59.91706 1.380749  501.8640       23.11405 28.00545      149.9  519.1353       34.36884 487.6015       31.23223 60.88144 2.023359 59.01086 1.896814 1.870579       2.773425 0.05 
1 1 1 -19 7  4  o 15.53382 2.420486  34.58334       10.16268 30.22911      177.5  45.84214       15.88008 26.77383       13.22569 17.79549 3.315948 13.55749 3.475652 4.238001       4.803714 0.02 
1 1 1 -19 7  5  o 36.87484 1.935076  190.7462       19.86627 34.52520      -107.1 175.3123       27.28505 208.1595       28.98198 35.26317 2.792219 38.45229 2.715167 -3.189121      3.894691 0.04 
1 1 1 -19 7  6  o 42.45023 1.592077  252.3410       18.84884 42.12289      15.4   273.9044       25.12514 224.5831       28.50647 44.19667 2.040241 39.96160 2.566803 4.235069       3.278881 0.06 
1 1 1 -19 7  7  o 105.8716 1.532512  1567.339       45.33087 74.98181      114.0  1610.532       66.62531 1530.109       61.85520 107.2627 2.223205 104.5603 2.117379 2.702469       3.070168 0.28 
1 1 1 -19 7  8  o 121.5882 1.639168  2067.626       55.68336 34.80251      -141.2 2075.304       80.28884 2060.511       77.29292 121.7372 2.360593 121.3124 2.280467 0.4248352      3.282214 0.16 
1 1 1 -19 7  9  o 75.45759 1.361737  796.0813       28.70826 59.62270      63.6   774.2631       41.50209 816.0997       39.75356 74.35297 1.999656 76.37203 1.863077 -2.019058      2.733072 0.17 
1 1 1 -19 7  10 o 145.7536 2.086701  2974.031       84.97484 23.44497      -14.1  3007.809       148.8639 2957.706       103.4923 146.2603 3.642941 145.2767 2.549772 0.9836121      4.446611 0.14 
1 1 1 -19 7  11 o 80.94849 1.383056  916.2960       31.27947 8.679355      107.5  904.1205       45.34143 927.3524       43.20739 80.33768 2.021670 81.39908 1.899887 -1.061394      2.774296 0.03 
1 1 1 -19 7  12 o 53.93012 1.509216  407.1392       22.71781 34.72928      138.3  370.8676       41.52200 422.6359       27.14034 51.32108 2.907716 54.92658 1.770883 -3.605503      3.404532 0.08 
1 1 1 -19 7  13 o 77.22770 1.568682  834.4240       33.84689 30.06890      -29.0  808.1935       60.19574 846.5511       40.92996 75.81973 2.846720 77.76077 1.883952 -1.941040      3.413662 0.11 
1 1 1 -19 7  14 o 55.44614 1.303658  429.9597       20.19510 74.92496      -142.1 466.8284       29.97543 399.3156       27.32815 57.70992 1.861541 53.37202 1.835407 4.337898       2.614203 0.19 
1 1 1 -19 7  15 o 61.91706 1.307715  536.2519       22.62218 67.44529      21.3   511.1525       31.74632 562.1455       32.24469 60.37915 1.884202 63.32916 1.824301 -2.950012      2.622649 0.20 
1 1 1 -19 7  16 o 70.59144 1.558973  697.5847       30.74691 24.49824      -117.7 696.4797       37.87173 699.7214       52.66334 70.47067 1.925321 70.50543 2.678339 -0.3475952E-01 3.298539 0.09 
1 1 1 -19 7  17 o 71.15845 1.551938  709.0046       30.85401 5.723587      -110.3 726.5469       38.64017 678.1416       51.25246 71.96294 1.923575 69.38823 2.648599 2.574707       3.273410 0.02 
1 1 1 -19 7  18 o 118.5538 1.434641  1967.868       47.51925 10.25953      -4.4   1947.381       75.84758 1981.105       60.96795 117.7242 2.306031 118.8661 1.835831 -1.141891      2.947550 0.07 
1 1 1 -19 7  19 o 45.15138 1.192900  285.5243       15.03507 33.25097      -161.5 297.7659       26.81016 279.9082       18.15932 45.98857 2.092076 44.67642 1.456771 1.312157       2.549307 0.10 
1 1 1 -19 7  20 o 16.82964 2.028085  40.39186       9.344119 11.73516      88.2   28.60761       36.91660 41.19852       9.658640 15.90617 6.034278 16.99073 2.077853 -1.084558      6.382004 0.01 
1 1 1 -19 7  21 o 22.29912 1.609337  70.18540       9.958961 25.59962      -90.5  22.74294       21.65474 82.91138       11.21540 13.22489 4.684748 24.23780 1.666332 -11.01291      4.972275 0.04 
1 1 1 -19 7  22 o 46.01063 1.094647  296.6625       14.07159 33.88664      109.9  319.4662       21.08881 278.3615       18.89233 47.63815 1.586693 44.47813 1.522541 3.160027       2.199028 0.14 
1 1 1 -19 7  23 o 4.745266 2.026516  -0.6786948E-01 4.752566 17.65147      -20.8  5.395407       5.956619 -9.637774      7.883645 6.747448 2.448916 4.678899 2.222783 2.068549       3.307258 0.01 
1 1 1 -19 7  24 o 37.40038 1.174464  196.7155       12.25710 5.023271      -70.3  202.3845       17.49530 191.2505       17.17739 37.81116 1.660162 36.74931 1.677428 1.061848       2.360064 0.02 
1 1 1 -19 7  25 o 38.87281 1.265531  213.0784       13.72619 16.89461      46.6   223.0867       18.96907 202.0779       19.88698 39.62213 1.717633 37.63622 1.897384 1.985912       2.559361 0.08 
1 1 1 -19 7  26 o 30.74156 1.299693  133.7391       11.13773 15.68177      -12.1  154.1449       15.68059 112.9619       15.82262 32.85463 1.714193 27.98253 2.037828 4.872107       2.662931 0.07 
1 1 1 -19 7  27 o 38.16748 2.939249  219.8088       31.10176 20.74019      168.2  219.8088       31.10176 0.000000       0.000000 38.16748 2.939249 ?        ?        ?              ?        0.11 
1 1 1 -19 7  28 o 23.67581 2.197073  83.23070       14.36736 18.38277      -60.6  0.000000       0.000000 83.23070       14.36736 ?        ?        23.67581 2.197073 ?              ?        0.07 
1 1 1 -19 7  29 o 5.418775 2.407786  -1.451557      7.301153 6.612595      -123.5 -1.849316      9.678747 -0.9263497     11.12178 6.163261 2.753233 6.715057 2.978418 -0.5517964     4.056015 0.01 
1 1 1 -19 7  30 f 16.97380 2.083911  43.91050       9.675418 12.06727      -26.2  62.63410       13.80931 25.85606       13.56030 19.93391 2.536922 11.94856 3.691037 7.985350       4.478809 0.04 
1 1 1 -19 7  31 o 7.977489 2.969347  9.915113       8.847646 9.650011      -133.4 8.660304       12.22985 11.29300       12.81561 8.106052 3.341249 8.624656 3.470156 -0.5186033     4.817253 0.01 
1 1 1 -19 7  32 o 14.99497 2.457558  37.07550       9.939457 6.751575      102.6  41.75547       14.20173 32.58217       13.91566 14.80775 3.490198 12.73512 3.695216 2.072635       5.082922 0.02 
1 1 1 -19 7  33 o 6.712108 2.836525  5.155011       9.144958 4.239799      171.0  -3.676644      13.04434 13.69123       12.82431 6.299850 2.951527 8.562976 3.462097 -2.263125      4.549464 0.01 
1 1 1 -19 7  34 o 8.861257 3.413813  16.64550       11.93531 7.532836      -161.9 25.91181       14.02592 -7.675164      22.72300 10.45261 3.762687 7.151819 3.488829 3.300787       5.131252 0.02 
1 1 1 -19 8  1  o 30.13801 1.759220  127.4664       14.74868 8.748160      -50.7  141.5196       21.04882 113.9120       20.67187 31.70419 2.393983 28.39701 2.635611 3.307188       3.560562 0.01 
1 1 1 -19 8  2  f 58.94959 1.415096  485.8203       23.30653 41.03236      -31.1  521.5318       34.80874 456.8006       31.37835 61.01827 2.044709 57.10754 1.969592 3.910732       2.839036 0.07 
1 1 1 -19 8  3  o 28.60357 2.061521  115.0736       16.36423 61.33665      -178.4 112.3106       39.36097 115.6509       17.99296 27.75926 5.267776 28.65543 2.265851 -0.8961754     5.734417 0.06 
1 1 1 -19 8  4  o 52.41305 1.640800  384.5456       23.99775 50.23555      -148.7 394.2377       30.56091 368.9579       38.75687 53.03875 2.066302 51.24590 2.716646 1.792847       3.413176 0.09 
1 1 1 -19 8  5  o 33.23269 1.601359  154.7993       14.82467 29.53341      139.7  142.7898       25.72781 160.7687       18.13858 31.78223 2.930367 33.84415 1.926219 -2.061922      3.506761 0.03 
1 1 1 -19 8  6  o 78.99511 1.394502  872.4429       30.77727 32.83117      36.7   872.4486       45.18760 872.4380       42.03452 78.93131 2.050818 78.96687 1.905243 -0.3556061E-01 2.799251 0.09 
1 1 1 -19 8  7  o 48.97339 1.335595  335.5546       18.25746 39.72730      -106.3 359.5836       28.34727 318.5211       23.86684 50.65091 2.007123 47.68326 1.794709 2.967644       2.692493 0.07 
1 1 1 -19 8  8  f 24.33159 1.997121  83.40981       13.45705 42.00431      12.1   87.48734       18.67443 79.00512       19.40911 24.83393 2.736808 23.54189 3.020393 1.292044       4.075891 0.04 
1 1 1 -19 8  9  o 38.03349 1.494690  202.6069       15.85191 46.14913      -142.8 224.3921       28.66817 193.0127       19.02492 39.93100 2.583546 37.09470 1.841450 2.836300       3.172641 0.07 
1 1 1 -19 8  10 o 94.55576 1.690872  1250.838       44.66934 34.97480      44.9   1138.193       78.80534 1304.165       54.22129 89.98070 3.139506 96.52068 2.010660 -6.539978      3.728170 0.14 
1 1 1 -19 8  11 o 68.85120 1.547582  663.1025       29.76981 59.30341      128.3  632.1173       54.98056 675.9548       35.40964 67.04351 2.942393 69.47332 1.825868 -2.429810      3.462870 0.17 
1 1 1 -19 8  12 o 21.06632 1.833190  62.58748       10.68230 55.31747      -87.6  71.10532       17.02197 57.05340       13.72044 22.33849 2.787896 20.01699 2.508262 2.321505       3.750166 0.05 
1 1 1 -19 8  13 o 16.06639 2.260776  36.88453       9.867852 17.24549      18.0   28.56165       14.58202 43.91587       13.40293 13.98558 3.682039 17.46268 2.844974 -3.477098      4.653094 0.01 
1 1 1 -19 8  14 o 80.48723 1.594101  906.6490       35.84707 23.46690      2.7    831.6830       62.49092 943.4156       43.76344 76.86722 2.915094 82.07007 1.908604 -5.202850      3.484329 0.09 
1 1 1 -19 8  15 o 64.58657 1.547267  583.8681       27.92019 28.08517      -58.9  587.0367       34.52713 577.8813       47.45933 64.70029 1.912142 64.07870 2.656685 0.6215973      3.273265 0.09 
1 1 1 -19 8  16 o 65.13588 1.159001  593.4157       21.09187 26.88091      158.5  665.9042       36.72895 557.7493       25.76342 68.90035 1.909833 63.12512 1.460799 5.775234       2.404453 0.09 
1 1 1 -19 8  17 o 84.49805 1.241182  998.9849       29.30171 53.51202      155.4  1009.876       48.20332 992.6022       36.90248 84.84492 2.033482 84.18805 1.568897 0.6568756      2.568362 0.24 
1 1 1 -19 8  18 f 45.69683 1.627373  293.0107       20.74389 49.77032      -18.0  333.9715       27.37381 237.7601       31.79207 48.73472 2.014761 40.97021 2.794131 7.764507       3.444768 0.14 
1 1 1 -19 8  19 o 49.48328 1.330565  343.1694       18.37855 10.62765      -117.2 370.8676       48.32747 338.4864       19.87157 50.99368 3.411713 49.12936 1.449290 1.864319       3.706782 0.04 
1 1 1 -19 8  20 o 72.77986 1.215539  741.8779       24.71673 22.91731      -110.0 762.8123       42.85634 731.4441       30.25557 73.58495 2.086671 72.21735 1.499522 1.367592       2.569584 0.12 
1 1 1 -19 8  21 o 65.58663 1.226873  602.9354       22.48152 33.25308      92.1   611.6434       40.30883 599.0035       27.08547 65.78033 2.196356 65.32169 1.484117 0.4586487      2.650770 0.17 
1 1 1 -19 8  22 o 56.43989 1.085993  446.5137       17.12474 3.252781      -81.9  457.3062       25.22146 437.2827       23.32557 56.98664 1.585655 55.74786 1.498952 1.238785       2.182008 0.02 
1 1 1 -19 8  23 o 34.68384 1.257718  169.2289       12.16750 7.821595      -116.6 166.9090       19.42777 170.7262       15.60764 34.25121 2.039422 34.75975 1.611511 -0.5085411     2.599271 0.03 
1 1 1 -19 8  24 o 27.15441 1.319243  104.0474       9.978713 29.69815      49.8   118.5701       13.61275 87.17982       14.67062 28.90110 1.693274 24.63906 2.152746 4.262047       2.738886 0.09 
1 1 1 -19 8  25 o 23.71257 1.358466  79.61666       8.962249 19.24706      -179.7 83.71163       12.45126 75.21423       12.91026 24.17849 1.857429 22.85178 2.043657 1.326708       2.761626 0.06 
1 1 1 -19 8  26 o 27.34724 1.321517  106.0465       10.06722 13.52437      -74.6  107.8702       13.83829 103.9962       14.67272 27.40272 1.817774 26.83965 1.970428 0.5630646      2.680837 0.05 
1 1 1 -19 8  27 o 14.61714 2.926548  33.17212       11.53444 5.179334      25.9   0.000000       0.000000 33.17212       11.53444 ?        ?        14.61714 2.926548 ?              ?        0.01 
1 1 1 -19 8  28 o 8.761157 3.807690  3.494787       17.35590 17.54567      21.4   3.494787       17.35590 0.000000       0.000000 8.761157 3.807690 ?        ?        ?              ?        0.02 
1 1 1 -19 8  29 o 9.491903 2.821161  14.50205       8.028552 14.45573      174.1  9.289587       10.74690 21.08503       12.07739 8.356029 3.233991 11.12921 3.490599 -2.773185      4.758463 0.02 
1 1 1 -19 8  30 o 7.317607 2.868638  6.818656       8.542397 10.41579      -165.1 16.04801       11.96124 -2.789064      12.20396 9.710834 3.477279 6.601042 3.006358 3.109791       4.596701 0.01 
1 1 1 -19 8  31 o 15.92922 2.317084  40.49756       10.00999 6.118325      55.0   43.42857       14.23884 37.63357       14.07511 15.46298 3.389575 14.16258 3.561244 1.300396       4.916470 0.02 
1 1 1 -19 8  32 o 17.31690 2.210303  48.20057       10.45039 5.987242      81.3   39.15060       14.85061 57.07825       14.70857 13.87357 3.744820 17.88236 3.053521 -4.008790      4.831943 0.02 
1 1 1 -19 8  33 o 14.32273 3.212065  39.18792       12.53578 15.74581      -48.8  42.79146       14.68041 29.48608       24.08798 14.35912 3.651562 10.24566 4.468853 4.113459       5.771010 0.05 
1 1 1 -19 8  34 o 7.435947 3.546561  1.270346       20.47706 6.523389      98.4   0.000000       0.000000 1.270346       20.47706 ?        ?        7.435947 3.546561 ?              ?        0.01 
1 1 1 -19 9  1  o 9.257268 3.754106  4.850682       15.13064 17.37602      148.1  31.51038       38.50180 -0.1857032E-01 16.45449 16.78504 6.204174 8.893862 3.783595 7.891176       7.266867 0.00 
1 1 1 -19 9  2  o 81.05199 1.456697  918.5180       32.98708 33.65712      152.5  937.3001       47.87191 901.5371       45.51855 81.81155 2.096106 80.24055 2.032045 1.570992       2.919395 0.09 
1 1 1 -19 9  3  o 169.2189 2.378635  4009.546       112.4573 16.51857      -11.3  4126.727       141.6658 3809.891       184.9165 171.5648 2.955466 164.5949 4.021134 6.969925       4.990420 0.09 
1 1 1 -19 9  4  o 39.83488 1.782231  222.4100       19.78505 21.84354      148.7  242.7254       48.45340 218.3449       21.67432 41.31229 4.258882 39.45352 1.972553 1.858772       4.693510 0.03 
1 1 1 -19 9  5  o 81.32277 1.579082  924.8577       35.87796 26.49517      29.6   952.7593       62.89757 911.4004       43.68148 82.40634 2.735677 80.70693 1.937205 1.699409       3.352118 0.08 
1 1 1 -19 9  6  o 91.39688 1.462893  1168.050       37.35551 70.04948      -101.2 1157.182       54.47295 1177.698       51.32483 90.92052 2.144412 91.73505 2.002541 -0.8145294     2.934054 0.23 
1 1 1 -19 9  7  o 45.69096 1.473805  292.2357       18.78939 34.46168      -12.9  323.1246       33.96913 278.6190       22.55374 47.95488 2.544474 44.58852 1.814231 3.366364       3.125025 0.06 
1 1 1 -19 9  8  o 85.15634 1.641848  1014.354       39.06256 42.38808      84.6   1083.002       76.95100 990.5239       45.33851 87.78080 3.142718 84.12894 1.928906 3.651863       3.687459 0.14 
1 1 1 -19 9  9  o 98.96162 2.144838  1371.352       59.30238 32.51965      121.9  1329.738       87.12595 1407.273       80.94698 97.25299 3.210921 100.1099 2.897143 -2.856880      4.324749 0.13 
1 1 1 -19 9  10 o 14.67174 2.565180  31.05334       10.13238 42.17428      -153.3 26.43755       17.13089 33.53697       12.56608 13.65170 4.135626 15.18564 3.067528 -1.533937      5.149090 0.03 
1 1 1 -19 9  11 o 10.23183 3.010127  14.93490       9.178441 64.61275      33.9   -1.686379      15.63892 23.66827       11.33615 8.437387 3.640721 12.73106 3.193059 -4.293669      4.842569 0.03 
1 1 1 -19 9  12 o 128.1862 1.686290  2299.655       60.39272 72.22400      -73.1  2328.188       87.20245 2273.356       83.72035 128.8532 2.422271 127.3404 2.353175 1.512810       3.377104 0.39 
1 1 1 -19 9  13 o 51.81852 1.573589  376.1073       22.75535 16.28584      -166.9 380.6322       28.93105 368.7669       36.84823 52.08796 1.991668 51.19343 2.584634 0.8945313      3.262985 0.04 
1 1 1 -19 9  14 o 24.30107 1.774022  83.13780       11.96171 70.19013      113.9  86.06414       18.00119 80.82399       16.00673 24.61158 2.660108 23.87590 2.433546 0.7356777      3.605319 0.08 
1 1 1 -19 9  15 o 47.02802 1.567215  309.9684       20.56312 11.88085      -107.9 355.7808       40.73163 294.2985       23.82167 50.19446 2.917027 45.79076 1.865924 4.403702       3.462762 0.03 
1 1 1 -19 9  16 o 77.32711 1.210285  836.4960       26.14750 42.57915      105.1  919.3445       45.36893 795.2906       31.99579 80.96535 2.005619 75.36757 1.519489 5.597786       2.516218 0.17 
1 1 1 -19 9  17 o 77.75703 1.218491  846.0214       26.47114 47.44625      -22.1  834.5966       43.74603 852.6213       33.24927 77.08984 2.032871 78.02305 1.525276 -0.9332123     2.541462 0.21 
1 1 1 -19 9  18 o 105.2674 1.368242  1551.824       40.24088 60.05151      -164.5 1649.324       69.07017 1501.723       49.51184 108.2856 2.283016 103.4818 1.712515 4.803848       2.853921 0.38 
1 1 1 -19 9  19 o 121.0214 1.469118  2053.004       49.67408 36.45857      138.9  2143.195       83.71049 2003.984       61.71420 123.2865 2.430265 119.4488 1.849236 3.837646       3.053827 0.28 
1 1 1 -19 9  20 o 56.72404 1.341425  451.0862       21.25908 48.31250      5.2    460.7543       34.39200 445.1077       27.04483 57.12817 2.158630 56.25623 1.722721 0.8719406      2.761784 0.20 
1 1 1 -19 9  21 o 64.70570 1.220344  587.0760       22.06153 14.16290      -136.3 649.3417       41.04580 561.7803       26.16180 67.74304 2.171473 63.24048 1.480682 4.502560       2.628253 0.08 
1 1 1 -19 9  22 o 24.36035 1.250034  83.52793       8.479331 5.707742      26.3   92.41647       12.25623 75.36771       11.74337 25.54268 1.727597 23.03231 1.840218 2.510365       2.524082 0.01 
1 1 1 -19 9  23 o 25.63212 1.332174  92.66682       9.507433 3.093425      -118.4 90.56870       12.63644 95.40398       14.43304 25.23892 1.803915 25.85255 2.014103 -0.6136322     2.703835 0.01 
1 1 1 -19 9  24 o 18.11999 1.615338  46.80413       8.092071 6.283433      -85.3  63.59911       11.77352 31.76651       11.14053 21.03506 2.028455 14.57001 2.838834 6.465050       3.489070 0.01 
1 1 1 -19 9  25 o 23.12235 1.400723  75.85364       9.006438 9.600135      121.3  90.86600       12.64905 60.41624       12.82687 25.19093 1.809277 20.35332 2.295670 4.837616       2.922941 0.03 
1 1 1 -19 9  26 o 13.88338 2.930168  29.68564       11.00814 12.06296      -93.9  0.8253810      51.23769 31.08224       11.27135 13.33222 6.105401 14.21139 2.935951 -0.8791733     6.774638 0.02 
1 1 1 -19 9  27 o 9.935263 2.524454  15.24067       7.020532 22.60695      54.8   17.39097       9.227475 12.28505       10.81826 10.51256 2.996345 9.252458 3.307680 1.260106       4.463052 0.04 
1 1 1 -19 9  28 o 5.310979 2.309963  -0.2454066     6.397683 26.56315      -174.0 2.726109       8.271326 -4.670636      10.09378 6.540495 2.726394 5.936374 2.715260 0.6041212      3.847838 0.02 
1 1 1 -19 9  29 o 15.95773 4.266014  47.85759       19.38587 2.811192      126.7  47.85759       19.38587 0.000000       0.000000 15.95773 4.266014 ?        ?        ?              ?        0.01 
1 1 1 -19 9  30 o 16.29134 2.168191  41.16405       9.624022 6.291386      -86.8  60.55633       13.65031 21.99678       13.57088 19.42731 2.578499 10.89393 3.717396 8.533385       4.524124 0.02 
1 1 1 -19 9  31 o 6.707365 2.809050  4.413103       8.841778 4.283441      97.2   8.627145       12.51623 0.2152789      12.49212 8.029744 3.351003 6.835272 3.084440 1.194472       4.554448 0.01 
1 1 1 -19 9  32 o 8.165504 3.253148  11.35804       11.14911 5.982545      -149.7 5.871428       13.18918 25.09372       20.86846 7.481277 3.283817 10.22421 4.300833 -2.742929      5.411157 0.01 
1 1 1 -19 9  33 o 9.220635 4.122639  19.93748       21.75195 6.000477      50.4   0.000000       0.000000 19.93748       21.75195 ?        ?        9.220635 4.122639 ?              ?        0.01 
1 1 1 -19 9  34 o 8.601103 3.561934  16.25697       13.98707 4.097891      114.0  16.25697       13.98707 0.000000       0.000000 8.601103 3.561934 ?        ?        ?              ?        0.01 
1 1 1 -19 10 1  o 69.66030 2.221795  680.0663       43.18613 6.360504      81.3   684.0617       68.09282 677.3777       55.85746 69.69823 3.508062 69.44569 2.885174 0.2525482      4.542106 0.01 
1 1 1 -19 10 2  o 73.63682 1.743996  758.5067       35.87991 23.67838      10.8   752.4297       70.32172 760.6455       41.71884 73.11682 3.452149 73.69525 2.028126 -0.5784302     4.003827 0.06 
1 1 1 -19 10 3  o 165.3807 2.353557  3830.295       108.7478 74.94449      -157.2 3993.225       201.5023 3763.338       129.1745 168.3233 4.288237 163.8397 2.821935 4.483627       5.133449 0.39 
1 1 1 -19 10 4  o 80.45670 1.690821  905.4686       38.00761 52.11773      10.2   919.1483       75.95644 900.8993       43.89873 80.83609 3.370563 80.23553 1.958278 0.6005554      3.898147 0.15 
1 1 1 -19 10 5  o 103.9828 1.818101  1512.779       52.81903 17.03033      -178.0 1350.554       93.86670 1587.945       63.89454 97.99616 3.433707 106.5023 2.147305 -8.506157      4.049848 0.06 
1 1 1 -19 10 6  o 61.61394 1.815930  531.6257       31.22588 37.34426      73.7   0.000000       0.000000 531.6257       31.22588 ?        ?        61.61394 1.815930 ?              ?        0.09 
1 1 1 -19 10 7  o 18.29387 2.500120  47.76068       12.44443 67.33676      136.7  33.66837       35.20643 49.77279       13.30320 16.64818 5.965209 18.66296 2.623658 -2.014786      6.516694 0.05 
1 1 1 -19 10 8  o 38.87243 1.428739  211.6010       15.49051 108.8516      -102.5 179.3556       23.84878 235.1328       20.37326 35.69683 2.405295 40.95345 1.784857 -5.256618      2.995189 0.17 
1 1 1 -19 10 9  o 89.23870 1.440548  1113.764       35.91632 75.99514      93.3   1112.782       52.89470 1114.604       48.92406 89.13849 2.123910 89.22791 1.962506 -0.8942413E-01 2.891785 0.27 
1 1 1 -19 10 10 o 125.1770 1.941180  2193.870       67.88927 80.00405      -49.4  2196.778       84.40127 2188.539       114.2652 125.1829 2.413199 124.7212 3.282013 0.4616623      4.073713 0.40 
1 1 1 -19 10 11 o 41.62390 1.398869  242.6063       16.24475 34.67247      20.8   259.4071       25.64316 231.3443       20.99486 42.97595 2.142431 40.60768 1.855423 2.368267       2.834185 0.07 
1 1 1 -19 10 12 o 39.72107 1.689516  221.2462       18.70686 50.94072      106.1  234.6654       24.59054 202.8123       28.82130 40.86201 2.161650 37.90525 2.739962 2.956764       3.490003 0.09 
1 1 1 -19 10 13 o 22.24718 1.859964  69.80550       11.45516 18.99422      -131.4 67.69044       17.65496 71.34332       15.05419 21.73905 2.985579 22.41627 2.443213 -0.6772213     3.857846 0.02 
1 1 1 -19 10 14 o 127.8015 1.690205  2287.299       60.35126 19.31655      104.6  2299.513       86.74827 2275.842       84.01644 127.9755 2.426181 127.3320 2.361653 0.6435242      3.385817 0.12 
1 1 1 -19 10 15 o 54.72185 1.167258  418.8514       17.84590 19.78839      -26.4  424.5344       31.52560 416.1716       21.64838 54.97978 2.055963 54.51109 1.422660 0.4686928      2.500189 0.06 
1 1 1 -19 10 16 o 26.73193 1.585167  100.4403       11.78587 37.23901      -115.6 0.000000       0.000000 100.4403       11.78587 ?        ?        26.73193 1.585167 ?              ?        0.06 
1 1 1 -19 10 17 o 72.11015 1.324683  727.9872       26.68819 26.23815      107.0  818.5060       61.30239 706.8189       29.64499 76.09731 2.888594 71.03294 1.493760 5.064377       3.251968 0.12 
1 1 1 -19 10 18 o 33.45867 1.293938  157.0027       12.07295 37.93697      -13.8  141.7643       23.98643 162.1729       13.97174 31.56661 2.747067 33.98621 1.474933 -2.419596      3.117981 0.08 
1 1 1 -19 10 19 o 63.57856 1.204731  566.1470       21.39989 9.629463      157.1  564.3635       37.76429 566.9906       25.97247 63.26674 2.139540 63.58697 1.461956 -0.3202362     2.591321 0.04 
1 1 1 -19 10 20 o 27.95206 1.393221  109.8893       10.84610 23.76887      -143.2 133.1981       23.20977 103.3771       12.26803 30.50316 2.753024 27.07477 1.629347 3.428396       3.199049 0.06 
1 1 1 -19 10 21 o 25.62914 2.132920  93.56728       15.13452 20.53789      10.4   103.6935       21.78649 84.12317       21.03991 26.76019 2.963600 23.99230 3.220005 2.767889       4.376226 0.05 
1 1 1 -19 10 22 o 23.40633 1.295720  77.21772       8.440292 12.83605      -129.9 94.14447       12.16236 61.49309       11.72253 25.77497 1.698384 20.73090 2.050757 5.044073       2.662727 0.03 
1 1 1 -19 10 23 o 30.66152 1.184816  132.3255       10.13065 30.25044      58.2   143.5026       14.52448 121.7365       14.13717 31.82494 1.639033 29.27979 1.735951 2.545147       2.387458 0.11 
1 1 1 -19 10 24 o 20.95313 1.397047  62.24187       8.131723 19.36526      -110.3 68.88009       10.96660 54.13434       12.11965 21.94323 1.804732 19.29010 2.293624 2.653131       2.918522 0.05 
1 1 1 -19 10 25 o 9.360663 3.089447  12.71100       9.379651 11.91409      37.9   56.22216       59.70176 11.60983       9.497598 17.91339 7.382879 9.083421 3.109606 8.829968       8.011027 0.01 
1 1 1 -19 10 26 o 19.73663 1.547872  55.88329       8.467056 14.90334      65.9   64.04765       11.47050 46.10877       12.55073 20.96846 1.981466 17.47264 2.654372 3.495819       3.312385 0.04 
1 1 1 -19 10 27 o 29.82112 1.349409  127.0790       11.21377 12.34914      147.2  147.5914       16.02173 107.3809       15.70047 31.86464 1.807064 26.97912 2.099442 4.885519       2.770042 0.06 
1 1 1 -19 10 28 o 11.90904 2.344481  21.94841       7.522902 25.34691      -88.5  25.23854       9.886756 17.42387       11.59401 12.51129 2.887051 10.31654 3.435857 2.194755       4.487781 0.05 
1 1 1 -19 10 29 o 23.80318 1.606746  83.13769       10.62284 24.73778      48.5   88.72326       14.30466 76.27003       15.86164 24.15476 2.141828 21.93432 2.641392 2.220436       3.400644 0.11 
1 1 1 -19 10 30 o 14.45748 4.448946  44.70655       19.72364 7.546038      71.7   44.70655       19.72364 0.000000       0.000000 14.45748 4.448946 ?        ?        ?              ?        0.02 
1 1 1 -19 10 31 f 8.397240 3.311630  11.62434       11.44385 14.99336      -126.8 9.646866       13.53209 16.58974       21.44301 8.229248 3.462570 9.588481 4.198522 -1.359233      5.442148 0.03 
1 1 1 -19 10 32 o 8.407126 3.844366  9.050163       20.21664 8.654603      -18.0  0.000000       0.000000 9.050163       20.21664 ?        ?        8.407126 3.844366 ?              ?        0.02 
1 1 1 -19 10 33 o 7.509660 3.175867  9.051907       11.47757 9.082484      -135.9 17.56904       13.81606 -9.917176      20.61868 8.961756 3.604013 6.837165 3.332689 2.124590       4.908740 0.02 
1 1 1 -19 11 1  o 51.53460 2.166451  372.5194       31.12353 52.33640      15.2   372.5194       31.12353 0.000000       0.000000 51.53460 2.166451 ?        ?        ?              ?        0.09 
1 1 1 -19 11 2  o 60.54857 1.450230  512.6708       24.53305 31.64814      -178.0 514.5475       35.98970 511.0418       33.53062 60.58590 2.129471 60.39213 1.989957 0.1937637      2.914546 0.06 
1 1 1 -19 11 3  o 26.45782 1.911607  98.47363       14.03541 47.37222      103.1  108.0843       22.17998 92.05499       18.12615 27.60566 2.919963 25.49969 2.579695 2.105970       3.896281 0.04 
1 1 1 -19 11 4  o 172.9507 2.089212  4187.684       100.9522 39.62030      -44.2  4190.659       144.7063 4184.863       140.9056 172.8129 2.997094 172.7130 2.920064 0.9994507E-01  4.184417 0.23 
1 1 1 -19 11 5  o 113.0738 1.813271  1789.099       57.28430 18.05878      97.2   1826.265       100.4413 1771.181       69.73827 114.0053 3.156420 112.4592 2.219553 1.546089       3.858679 0.08 
1 1 1 -19 11 6  o 121.5928 1.878277  2069.220       63.80847 40.83454      157.8  2093.053       111.4473 2057.597       77.82718 122.0169 3.272131 121.1947 2.298459 0.8222351      3.998719 0.19 
1 1 1 -19 11 7  o 64.99577 1.596873  590.9642       28.99788 37.95596      -106.3 601.1799       60.53493 587.9219       33.03472 65.31893 3.328050 64.78864 1.826816 0.5302963      3.796468 0.10 
1 1 1 -19 11 8  o 22.03308 1.877820  68.44410       11.44947 53.42720      -16.3  76.31126       19.66479 64.40946       14.08260 23.10108 3.127038 21.30268 2.408306 1.798403       3.946937 0.05 
1 1 1 -19 11 9  o 96.92715 1.485488  1314.193       40.22772 62.92219      -4.8   1334.780       59.45238 1296.809       54.63376 97.60728 2.180099 96.22727 2.032133 1.380005       2.980335 0.25 
1 1 1 -19 11 10 o 169.2619 2.033309  4013.111       96.15534 12.87267      -122.3 4078.879       139.4809 3953.548       132.7379 170.3942 2.929875 167.7870 2.831560 2.607117       4.074543 0.10 
1 1 1 -19 11 11 o 31.49243 1.860791  139.3679       16.29951 24.89091      -63.5  152.3509       21.62221 122.2794       24.80645 32.87424 2.370056 29.33050 3.072704 3.543741       3.880551 0.04 
1 1 1 -19 11 12 o 112.5351 1.839100  1773.770       57.82349 68.95110      136.2  1782.582       72.26698 1758.088       96.40184 112.7321 2.294465 111.7278 3.091227 1.004318       3.849709 0.35 
1 1 1 -19 11 13 o 33.52191 1.522546  157.6098       14.22246 18.88430      8.5    168.7817       22.19899 149.8311       18.52348 34.60505 2.309273 32.62893 2.042170 1.976116       3.082727 0.03 
1 1 1 -19 11 14 o 55.65869 1.364243  433.5040       21.21463 54.93430      47.4   419.8364       31.90562 444.3354       28.40297 54.67127 2.092665 56.28439 1.808544 -1.613117      2.765878 0.15 
1 1 1 -19 11 15 o 30.05634 1.416127  126.7380       11.85840 48.97292      -165.7 128.9825       29.43018 126.3030       12.95675 29.98374 3.584051 29.99179 1.551536 -0.8043289E-02 3.905469 0.08 
1 1 1 -19 11 16 o 44.71758 1.200406  280.0266       14.98388 24.93604      12.9   298.3093       28.50515 273.0460       17.61364 46.02161 2.223503 44.13353 1.430355 1.888084       2.643838 0.07 
1 1 1 -19 11 17 o 47.90885 1.289722  321.6097       17.24755 40.13678      -73.4  342.7947       41.85764 317.2772       18.92921 49.12461 3.065025 47.56877 1.425904 1.555836       3.380471 0.13 
1 1 1 -19 11 18 o 43.20161 1.322837  261.7286       15.94796 18.26483      157.3  282.2566       38.09961 257.3677       17.56040 44.49658 3.083742 42.82049 1.469997 1.676094       3.416190 0.05 
1 1 1 -19 11 19 o 87.91368 1.289820  1083.386       31.68083 41.54470      60.3   1131.459       55.38530 1060.008       38.62347 89.54520 2.213815 86.88239 1.591141 2.662804       2.726299 0.27 
1 1 1 -19 11 20 o 19.46779 1.938980  53.97306       10.40623 16.12132      45.8   58.62064       21.25001 52.50693       11.93528 19.76010 3.986760 19.12942 2.277850 0.6306820      4.591607 0.03 
1 1 1 -19 11 21 o 42.34560 1.226061  251.9135       14.49018 25.79790      -129.1 294.8790       29.10185 237.7503       16.70863 45.50475 2.296462 41.08878 1.457792 4.415977       2.720091 0.11 
1 1 1 -19 11 22 o 24.74827 1.519992  86.65305       10.45916 5.304440      63.6   86.20313       11.79742 88.30545       22.60910 24.63921 1.724649 24.38816 3.411315 0.2510452      3.822497 0.01 
1 1 1 -19 11 23 o 26.29612 1.250560  97.53993       9.161380 30.43477      40.7   116.6515       13.12420 79.37687       12.79439 28.66522 1.645644 23.54250 1.963012 5.122726       2.561554 0.10 
1 1 1 -19 11 24 o 37.15456 1.622446  196.2417       16.80138 22.04776      -144.0 223.8192       69.85363 194.5483       17.30953 34.36632 7.487429 36.97049 1.680180 -2.604168      7.673630 0.10 
1 1 1 -19 11 25 o 16.12402 1.650684  37.44353       7.331309 24.60584      -0.2   44.10638       9.559633 27.92891       11.42370 17.39714 2.003296 13.40638 3.110203 3.990764       3.699534 0.06 
1 1 1 -19 11 26 o 19.34199 1.696032  54.12912       9.072626 15.77516      136.5  58.15097       13.18206 50.50929       12.50589 19.70123 2.447464 18.31276 2.510270 1.388479       3.505929 0.05 
1 1 1 -19 11 27 f 11.52353 2.291912  20.36673       7.119148 17.83003      -83.3  23.35540       9.299078 16.13453       11.06582 12.12924 2.800666 10.07294 3.356729 2.056307       4.371654 0.03 
1 1 1 -19 11 28 o 9.623108 2.713062  14.89482       7.606994 18.10736      107.0  16.57607       9.569235 12.00826       12.53863 10.03830 3.100597 9.116250 3.502405 0.9220505      4.677664 0.03 
1 1 1 -19 11 29 o 10.59252 2.785919  18.68301       8.353364 11.17494      19.0   18.89809       10.97443 18.38676       12.87993 10.39547 3.335563 10.21396 3.613476 0.1815147      4.917640 0.02 
1 1 1 -19 11 30 o 5.255688 2.443901  -4.754922      8.674965 28.05247      -146.6 2.833939       12.19008 -12.54162      12.34795 7.154941 3.148222 5.564565 2.680175 1.590376       4.134566 0.02 
1 1 1 -19 11 32 o 8.050450 3.277340  11.28753       11.58387 9.323254      43.5   16.13531       13.66295 -1.105346      21.84535 8.934182 3.587085 7.673313 3.660705 1.260870       5.125226 0.02 
1 1 1 -19 11 33 o 8.651887 3.630266  16.32126       14.80993 2.112450      32.4   16.32126       14.80993 0.000000       0.000000 8.651887 3.630266 ?        ?        ?              ?        0.00 
1 1 1 -19 12 1  o 82.32767 1.520055  948.0119       34.96358 54.09736      -85.0  922.9490       49.31892 973.3347       49.57401 81.15003 2.177241 83.34289 2.130742 -2.192856      3.046382 0.14 
1 1 1 -19 12 2  o 100.7989 1.829203  1421.949       51.51436 19.20040      -177.3 1449.365       64.45559 1373.471       85.70938 101.7162 2.268087 98.84802 3.107344 2.868141       3.847052 0.07 
1 1 1 -19 12 3  o 87.12536 1.654733  1062.000       40.27942 61.38478      53.1   1049.582       67.86252 1068.755       50.04890 86.44628 2.813531 87.36676 2.050395 -0.9204788     3.481390 0.18 
1 1 1 -19 12 4  o 64.51723 1.414746  582.1248       25.50146 49.28883      -95.7  578.6852       37.94751 584.9573       34.43659 64.24744 2.116947 64.61641 1.909604 -0.3689651     2.850974 0.12 
1 1 1 -19 12 5  o 50.39524 1.421158  355.4705       19.98982 8.139697      -114.3 325.0794       30.10080 379.4485       26.73697 48.11867 2.245187 52.03508 1.842005 -3.916409      2.904109 0.02 
1 1 1 -19 12 6  f 58.71054 1.511558  482.4840       24.77367 18.46946      168.1  472.4647       42.61958 487.5969       30.44543 57.97815 2.637991 58.99180 1.849509 -1.013653      3.221751 0.04 
1 1 1 -19 12 7  o 36.55848 1.526266  187.2963       15.55510 18.21839      -47.9  165.6247       25.06060 200.8784       19.83946 34.25965 2.638481 37.83309 1.882843 -3.573441      3.241401 0.03 
1 1 1 -19 12 8  f 33.93517 1.786506  161.6469       16.87845 27.47656      -95.4  251.7011       46.81845 148.1945       18.09525 42.04031 4.035531 32.46719 2.004621 9.573112       4.505998 0.04 
1 1 1 -19 12 9  f 73.89882 1.644193  764.2877       33.94697 62.49719      4.5    750.6300       43.02769 786.8046       55.24781 73.16223 2.107186 74.82375 2.646973 -1.661522      3.383297 0.20 
1 1 1 -19 12 10 o 25.45824 1.753218  91.17048       12.39411 36.27184      -147.8 86.34461       20.81792 93.82021       15.42590 24.58508 3.099531 25.78176 2.161421 -1.196690      3.778735 0.04 
1 1 1 -19 12 11 o 85.05859 1.430751  1012.326       34.00111 19.29101      158.9  1012.119       50.43391 1012.498       46.03611 84.94055 2.126858 85.00842 1.938322 -0.6786346E-01 2.877606 0.08 
1 1 1 -19 12 12 o 92.66438 1.468127  1201.715       38.00906 45.29216      30.7   1297.381       58.14438 1130.330       50.22653 96.17908 2.163796 89.79942 2.001930 6.379662       2.947836 0.20 
1 1 1 -19 12 13 o 15.82557 3.083463  36.48029       13.14329 8.793467      -169.0 42.68779       18.61334 30.30726       18.56161 17.02291 3.984491 14.49365 4.285029 2.529262       5.851294 0.01 
1 1 1 -19 12 14 o 9.257189 3.362588  9.968446       11.23365 43.41555      114.2  15.40762       22.52753 8.168272       12.95998 12.33733 4.705862 9.267497 3.560700 3.069834       5.901163 0.02 
1 1 1 -19 12 15 o 23.61109 1.487307  78.38813       9.761472 46.74635      -83.4  84.96285       21.53787 76.68848       10.95076 24.30281 3.253688 23.33013 1.691515 0.9726849      3.667112 0.07 
1 1 1 -19 12 16 o 54.10767 1.196676  409.7698       18.09032 7.857695      -39.5  428.4955       33.76110 402.2279       21.42580 55.16132 2.195023 53.56596 1.432939 1.595364       2.621343 0.03 
1 1 1 -19 12 17 o 53.59387 1.208881  402.1862       18.10129 45.01979      94.5   401.1990       33.96148 402.5779       21.39332 53.32036 2.285025 53.57603 1.430492 -0.2556725     2.695858 0.16 
1 1 1 -19 12 18 o 79.59827 1.362186  888.2955       30.29360 39.19080      -81.0  925.6413       66.50675 878.5187       34.02868 80.66518 2.955996 79.11948 1.539397 1.545700       3.332815 0.22 
1 1 1 -19 12 19 o 51.80562 1.494158  377.2444       21.60381 17.33499      86.5   373.5412       42.22868 378.5572       25.14325 51.08825 2.971351 51.83931 1.738466 -0.7510643     3.442556 0.08 
1 1 1 -19 12 20 o 36.55973 1.284425  187.8690       13.09928 45.31814      131.4  205.7381       28.23799 182.9693       14.78652 37.88063 2.685534 36.04467 1.471390 1.835960       3.062202 0.16 
1 1 1 -19 12 21 o 8.592539 2.643329  10.60336       6.963318 39.29061      -41.4  0.9974988      19.00977 12.09199       7.483448 9.423409 4.039324 9.119187 2.726932 0.3042212      4.873633 0.03 
1 1 1 -19 12 22 o 15.48337 1.496811  34.12526       6.394411 20.76601      87.8   39.38755       8.833839 28.33313       9.267892 16.54549 1.948298 13.86027 2.484575 2.685221       3.157369 0.04 
1 1 1 -19 12 23 o 27.06927 1.748751  104.4708       13.15483 24.98033      -85.8  112.4109       15.68863 85.67004       24.14128 27.99064 2.019722 23.63614 3.783265 4.354498       4.288633 0.09 
1 1 1 -19 12 24 o 6.873138 2.304625  6.502092       5.215004 1.672521      139.4  11.77337       6.391010 -4.001367      9.021482 8.862301 2.482619 5.798415 2.618439 3.063886       3.608271 0.00 
1 1 1 -19 12 25 o 8.636662 2.360193  11.28463       5.856180 6.300218      103.6  13.63415       7.175535 6.598184       10.13415 9.448073 2.624668 7.951049 3.122240 1.497024       4.078880 0.01 
1 1 1 -19 12 26 o 26.95831 1.360387  103.8811       10.21316 15.77962      -175.2 121.8918       14.40196 85.66080       14.48557 28.97375 1.787831 24.04615 2.179809 4.927601       2.819203 0.07 
1 1 1 -19 12 27 o 39.27885 1.346320  221.1974       14.75283 15.42738      44.4   251.5575       20.56643 189.0164       21.17415 41.49959 1.777919 35.61726 2.137656 5.882332       2.780390 0.11 
1 1 1 -19 12 28 o 14.18728 2.182692  30.93021       8.374845 10.89524      -178.1 44.02576       11.51457 16.22188       12.20303 16.72072 2.544980 9.880764 3.515101 6.839954       4.339684 0.03 
1 1 1 -19 12 29 o 13.49879 2.562372  29.61950       9.310436 14.33102      -60.9  38.11292       12.57916 19.32970       13.84566 14.87011 3.127132 10.27646 3.733064 4.593648       4.869776 0.04 
1 1 1 -19 12 30 o 12.00195 4.613572  34.92878       21.76482 4.005532      -58.9  0.000000       0.000000 34.92878       21.76482 ?        ?        12.00195 4.613572 ?              ?        0.01 
1 1 1 -19 12 31 o 6.286698 2.856026  -0.2235486     10.92804 9.465606      72.0   0.6169310      13.31576 -1.957463      19.12565 6.842571 3.125537 7.449162 3.515993 -0.6065917     4.704380 0.01 
1 1 1 -19 12 32 o 9.744994 4.045350  23.68053       18.10183 13.32570      -145.2 23.68053       18.10183 0.000000       0.000000 9.744994 4.045350 ?        ?        ?              ?        0.03 
1 1 1 -19 12 33 o 8.445546 3.567559  15.41637       14.45603 7.346743      61.2   15.41637       14.45603 0.000000       0.000000 8.445546 3.567559 ?        ?        ?              ?        0.02 
1 1 1 -19 13 1  o 28.05968 2.013428  110.8187       15.67953 51.86797      -38.6  112.4100       22.92660 109.4204       21.49134 28.14030 2.960374 27.78215 2.807240 0.3581467      4.079756 0.05 
1 1 1 -19 13 2  o 46.65408 1.641089  304.9225       21.35775 45.56470      35.1   282.6385       34.06422 319.3568       27.41578 44.79879 2.734610 47.70870 2.061667 -2.909912      3.424699 0.08 
1 1 1 -19 13 3  o 51.34913 1.483653  369.1331       21.26281 22.19866      -78.1  397.9529       32.31839 347.1373       28.23406 53.25347 2.176744 49.74609 2.035739 3.507385       2.980344 0.04 
1 1 1 -19 13 4  o 54.86611 1.712390  421.6910       26.21716 39.44477      173.8  456.6269       34.16175 371.6315       40.89286 57.05180 2.147017 51.37028 2.860508 5.681519       3.576617 0.08 
1 1 1 -19 13 5  o 62.88543 1.415101  553.1378       24.86271 28.09032      108.5  545.9291       37.39750 558.8476       33.28336 62.38591 2.148790 63.14980 1.888568 -0.7638855     2.860767 0.07 
1 1 1 -19 13 6  o 83.71819 1.607432  980.7505       37.59787 11.45794      83.6   1026.856       66.51900 959.1061       45.57647 85.47288 2.789257 82.75385 1.971250 2.719025       3.415521 0.04 
1 1 1 -19 13 7  o 109.2899 1.584906  1671.430       48.39431 13.66858      -160.9 1681.356       71.09248 1662.859       66.06364 109.5056 2.323680 108.9272 2.170777 0.5784073      3.179899 0.06 
1 1 1 -19 13 8  o 156.6551 2.254136  3440.754       98.65869 74.51653      -19.6  3524.795       124.6796 3299.996       161.3571 158.3947 2.817370 152.9151 3.776826 5.479614       4.711899 0.45 
1 1 1 -19 13 9  o 157.1367 1.940991  3459.206       85.21423 10.20632      -141.8 3637.701       127.6848 3315.858       114.4249 160.8782 2.840738 153.6525 2.665446 7.225632       3.895433 0.07 
1 1 1 -19 13 10 o 69.62079 1.614343  678.5302       31.40115 80.65649      141.8  733.5234       68.16151 663.7144       35.37909 72.05160 3.395535 68.81034 1.841929 3.241257       3.862947 0.25 
1 1 1 -19 13 11 o 46.42596 1.404783  301.8796       18.20040 26.56255      -33.4  275.8123       28.40920 320.0267       23.70364 44.27404 2.304606 47.76550 1.779302 -3.491459      2.911550 0.06 
1 1 1 -19 13 12 o 41.96725 1.536580  246.9106       17.98634 26.31653      -40.8  260.8678       32.46686 240.7304       21.60461 42.98093 2.717583 41.40221 1.872568 1.578724       3.300268 0.06 
1 1 1 -19 13 13 o 30.10441 1.670070  127.3609       13.99169 22.45653      -2.5   136.1898       23.59696 122.5737       17.37574 30.98068 2.754877 29.47627 2.124136 1.504414       3.478693 0.04 
1 1 1 -19 13 14 o 50.95527 1.652097  364.2639       23.48881 29.98791      -44.3  366.5404       31.27642 361.3190       35.57324 51.03076 2.198844 50.60488 2.524022 0.4258804      3.347477 0.09 
1 1 1 -19 13 15 o 28.84481 1.774252  117.1581       14.22942 17.54451      55.1   108.8553       23.80355 121.7749       17.75002 27.55967 3.147799 29.35168 2.180053 -1.792013      3.829004 0.03 
1 1 1 -19 13 16 o 14.17568 2.095889  28.86284       8.050954 14.64482      80.1   15.77101       22.32107 30.82076       8.632006 12.28418 4.684573 14.64353 2.175908 -2.359348      5.165249 0.01 
1 1 1 -19 13 17 o 48.27882 1.228481  326.7468       16.55705 46.20890      -178.2 281.8177       31.39669 344.0548       19.48695 44.57650 2.531371 49.51467 1.410073 -4.938164      2.897610 0.16 
1 1 1 -19 13 18 o 47.30938 1.425139  314.4059       18.81568 19.84618      45.6   265.7919       31.64988 340.9787       23.39969 43.19888 2.634870 49.21189 1.704454 -6.013004      3.138105 0.08 
1 1 1 -19 13 19 o 11.95224 2.406573  20.98241       7.758025 39.09364      12.3   11.02336       22.48233 22.32857       8.265738 11.48199 4.604369 12.32302 2.486630 -0.8410311     5.232928 0.04 
1 1 1 -19 13 20 o 33.10686 1.377130  154.3698       12.71026 38.26162      -111.1 101.8645       31.26822 164.7628       13.91145 25.82412 4.497092 34.18808 1.459781 -8.363956      4.728086 0.13 
1 1 1 -19 13 21 o 17.00309 1.805909  41.37019       8.447903 6.359462      -86.5  39.61203       21.80272 41.68078       9.163755 15.92495 4.626669 17.03159 1.961568 -1.106639      5.025317 0.01 
1 1 1 -19 13 22 o 29.83432 1.188384  125.4165       9.885849 5.965539      52.8   129.7450       14.62634 121.7759       13.41365 30.19895 1.740915 29.28206 1.646216 0.9168892      2.395999 0.02 
1 1 1 -19 13 23 o 28.40234 1.222868  113.9371       9.681122 15.55049      -116.0 130.8147       14.21406 99.33308       13.22205 30.29160 1.686173 26.34301 1.807433 3.948591       2.471840 0.06 
1 1 1 -19 13 24 o 38.15769 1.347202  206.5497       14.33982 13.51061      92.2   213.1206       17.98121 195.0691       23.76766 38.60300 1.671156 36.52261 2.341573 2.080391       2.876757 0.07 
1 1 1 -19 13 25 f 23.17194 1.428286  76.81181       9.201799 6.563407      -95.4  95.22958       12.45457 54.67355       13.65469 25.66557 1.747288 18.98588 2.645974 6.679686       3.170835 0.03 
1 1 1 -19 13 26 o 6.732159 2.473577  5.833621       6.104832 19.48332      37.9   7.264400       7.213329 2.221678       11.46093 7.370280 2.691899 7.325004 3.138049 0.4527617E-01  4.134449 0.02 
1 1 1 -19 13 27 o 24.90825 1.465768  89.82362       10.15536 14.13712      -140.5 114.6403       14.47718 65.78226       14.24923 27.85012 1.871434 20.59830 2.529004 7.251822       3.146129 0.07 
1 1 1 -19 13 28 o 16.97783 1.865302  43.35284       8.702379 13.86140      22.1   42.62902       11.77334 44.22458       12.92055 16.24992 2.687039 16.35127 2.936158 -0.1013508     3.980101 0.05 
1 1 1 -19 13 29 o 12.28030 4.414297  33.34371       19.29652 17.36265      -83.1  0.000000       0.000000 33.34371       19.29652 ?        ?        12.28030 4.414297 ?              ?        0.05 
1 1 1 -19 13 30 o 17.35950 2.809568  51.82786       13.16129 33.54842      111.2  58.39229       16.30003 39.53120       22.30917 17.67149 3.425134 12.32792 4.687602 5.343566       5.805614 0.14 
1 1 1 -19 13 31 o 15.32498 3.152668  43.95095       13.04792 4.876754      4.1    60.86641       15.99667 10.32586       22.55379 17.84726 3.330565 8.588274 3.975214 9.258984       5.186038 0.02 
1 1 1 -19 13 32 o 6.743293 3.113100  1.437666       13.70035 8.349232      -96.8  1.437666       13.70035 0.000000       0.000000 6.743293 3.113100 ?        ?        ?              ?        0.01 
1 1 1 -19 14 1  o 78.87551 1.518599  870.4960       33.46541 21.38362      169.9  850.6768       48.18435 888.9651       46.51429 77.87016 2.217003 79.62288 2.092736 -1.752716      3.048712 0.07 
1 1 1 -19 14 2  o 133.0947 2.073612  2481.925       77.10797 43.80396      111.0  2540.654       97.40219 2383.331       126.2035 134.5486 2.591067 130.0313 3.476983 4.517273       4.336247 0.22 
1 1 1 -19 14 3  o 100.3977 1.576959  1410.479       44.23386 22.27585      44.5   1456.579       65.62933 1372.106       59.87780 101.9268 2.304617 98.94801 2.165948 2.978798       3.162687 0.09 
1 1 1 -19 14 4  o 10.90830 3.425484  16.56386       11.62748 42.98881      170.9  19.43069       18.11819 14.55635       15.16151 12.35822 4.292165 10.97555 3.916646 1.382672       5.810576 0.02 
1 1 1 -19 14 5  o 31.18646 2.065287  136.8646       17.89385 34.47648      -169.0 168.0376       23.36425 92.64052       27.82862 34.52592 2.437794 25.29700 4.075894 9.228922       4.749290 0.04 
1 1 1 -19 14 6  o 69.69638 1.429239  679.5845       27.83081 35.40786      22.3   729.5056       43.23792 644.2714       36.36561 72.11218 2.148473 67.79395 1.921886 4.318230       2.882634 0.10 
1 1 1 -19 14 7  o 57.89149 1.656145  469.5275       26.75947 11.08482      -23.9  470.8018       34.82531 467.6904       41.81296 57.91234 2.156116 57.65644 2.602395 0.2559013      3.379540 0.03 
1 1 1 -19 14 8  o 103.8579 1.554550  1509.704       45.10818 94.51414      114.1  1523.817       66.86925 1497.921       61.10495 104.2244 2.296394 103.3675 2.115834 0.8568649      3.122527 0.41 
1 1 1 -19 14 9  o 26.80780 1.742293  101.0706       12.97878 21.37405      -88.0  106.4572       22.37012 98.33736       15.93494 27.34630 2.975859 26.39036 2.180643 0.9559345      3.689301 0.03 
1 1 1 -19 14 10 o 59.64762 1.371539  497.8611       22.85662 33.81986      -177.1 523.7141       35.96743 480.3486       29.60255 61.06945 2.111195 58.52412 1.812622 2.545322       2.782578 0.10 
1 1 1 -19 14 11 o 33.76257 1.929968  160.3453       18.12941 36.46700      -46.9  0.000000       0.000000 160.3453       18.12941 ?        ?        33.76257 1.929968 ?              ?        0.07 
1 1 1 -19 14 12 o 25.39044 1.841145  90.86175       12.97205 24.36572      -66.8  121.2840       22.95341 76.58540       15.72388 29.20068 2.849699 23.20980 2.462330 5.990871       3.766146 0.04 
1 1 1 -19 14 13 o 68.95438 1.210251  665.3898       23.31568 21.59372      81.9   712.0214       42.84554 645.7709       27.79088 71.16012 2.157546 67.90219 1.464899 3.257927       2.607860 0.09 
1 1 1 -19 14 14 o 120.1509 1.465776  2022.647       49.20457 19.15843      -28.7  2165.394       85.23293 1951.293       60.26019 123.9860 2.460504 117.9156 1.829147 6.070389       3.065919 0.14 
1 1 1 -19 14 15 o 29.47183 1.367044  121.9579       11.22576 31.87174      119.6  142.6305       25.82427 117.1414       12.46509 31.60135 2.959328 28.86126 1.551560 2.740089       3.341401 0.06 
1 1 1 -19 14 16 f 19.03297 2.951224  52.58355       15.18568 22.10985      -168.1 41.16277       24.59308 59.62146       19.30576 16.63284 4.936113 20.14117 3.560999 -3.508337      6.086536 0.03 
1 1 1 -19 14 17 o 8.298451 2.792161  9.195436       7.654350 10.96499      0.7    -0.4801376     22.99938 10.40059       8.117063 10.25749 4.420523 8.727755 2.873701 1.529733       5.272493 0.01 
1 1 1 -19 14 18 o 28.45984 1.412235  114.0458       11.19416 4.189090      174.6  123.4697       27.30231 112.1415       12.27319 29.08160 3.425899 28.19543 1.564132 0.8861790      3.766071 0.01 
1 1 1 -19 14 19 o 26.04568 1.468264  95.73171       10.64114 5.355983      -150.1 92.77705       26.71570 96.28887       11.60113 24.87236 3.978511 26.09728 1.598761 -1.224920      4.287724 0.01 
1 1 1 -19 14 20 o 19.50160 1.809374  54.25343       9.746040 2.963218      45.1   26.01039       51.29806 55.31106       9.926845 16.34411 6.799490 19.68872 1.825392 -3.344610      7.040250 0.01 
1 1 1 -19 14 21 o 30.23940 1.422857  129.2384       11.98741 14.65467      -104.6 113.7620       29.39855 132.3247       13.12839 27.32047 3.967368 30.56838 1.542174 -3.247904      4.256561 0.05 
1 1 1 -19 14 22 o 16.50544 1.996474  39.45256       9.019773 19.04041      -22.0  21.15970       24.82840 42.23383       9.681210 12.79220 4.924927 17.06204 2.073407 -4.269841      5.343587 0.04 
1 1 1 -19 14 23 o 12.01954 1.816775  21.09188       5.910783 21.14491      114.7  20.49094       7.753169 21.92589       9.133680 11.65869 2.457800 11.97476 2.783113 -0.3160658     3.713017 0.04 
1 1 1 -19 14 24 o 12.41939 1.827431  22.62315       6.151520 6.249564      -106.7 26.17952       7.880189 17.07499       9.842556 13.24609 2.206915 10.48023 3.125794 2.765861       3.826364 0.01 
1 1 1 -19 14 25 o 10.44714 2.285737  16.71651       6.485765 12.31550      -25.4  20.37037       7.830068 8.729939       11.57630 11.46992 2.513015 8.545717 3.342558 2.924203       4.181858 0.02 
1 1 1 -19 14 26 o 37.07324 1.632307  199.5311       16.86582 10.00610      107.7  216.8351       18.95726 133.8332       36.93839 38.52719 1.765850 26.22498 5.224975 12.30221       5.515305 0.07 
1 1 1 -19 14 27 o 19.45189 1.655501  55.69561       8.911684 21.83304      -49.5  50.38371       11.99143 62.24867       13.31889 17.96803 2.452646 20.01076 2.432169 -2.042730      3.454117 0.08 
1 1 1 -19 14 28 o 7.430265 3.307099  1.730994       13.83227 10.57083      111.4  0.000000       0.000000 1.730994       13.83227 ?        ?        7.430265 3.307099 ?              ?        0.01 
1 1 1 -19 14 29 o 12.24078 3.263775  27.56361       11.36553 2.425259      165.2  34.18559       14.12599 15.40762       19.13904 13.21089 3.687332 9.459756 4.053932 3.751132       5.480035 0.01 
1 1 1 -19 14 30 o 13.19129 3.863299  37.22621       15.14792 12.90273      -168.7 62.60062       22.16570 14.99130       20.74918 15.89084 4.678546 9.086145 4.046874 6.804697       6.185950 0.04 
1 1 1 -19 14 31 o 7.257045 3.280234  4.539684       14.19744 7.862402      30.8   4.539684       14.19744 0.000000       0.000000 7.257045 3.280234 ?        ?        ?              ?        0.01 
1 1 1 -19 14 32 o 12.80036 4.091560  41.60015       16.52454 1.989049      -11.7  41.60015       16.52454 0.000000       0.000000 12.80036 4.091560 ?        ?        ?              ?        0.01 
1 1 1 -19 15 1  o 62.99631 1.519434  555.4385       26.74285 32.04555      -82.5  574.2291       39.54704 539.6058       36.30128 63.94667 2.216882 62.00351 2.098559 1.943157       3.052624 0.08 
1 1 1 -19 15 2  f 22.89614 2.945046  74.93008       18.40352 23.60503      -94.4  65.98083       49.77029 76.34752       19.80739 21.64465 7.115319 23.07752 3.154528 -1.432865      7.783239 0.02 
1 1 1 -19 15 3  o 89.82783 1.525517  1129.310       38.28588 19.76415      57.6   1136.097       56.11953 1123.401       52.36417 90.00177 2.231784 89.51884 2.093674 0.4829330      3.060119 0.08 
1 1 1 -19 15 4  o 38.83569 1.609090  211.4917       17.42130 18.79876      33.1   196.2997       26.35984 223.2738       23.21380 37.30293 2.544468 39.85372 2.092138 -2.550797      3.294140 0.03 
1 1 1 -19 15 5  o 49.50929 1.713822  343.6545       23.67052 33.28939      -60.1  341.3983       31.00876 346.8051       36.64248 49.28094 2.258137 49.61193 2.653203 -0.3309860     3.484059 0.08 
1 1 1 -19 15 6  f 43.97791 1.789488  271.3581       21.94150 33.93922      124.6  274.2143       28.45576 267.1698       34.45880 44.14484 2.315263 43.49084 2.851635 0.6539993      3.673182 0.07 
1 1 1 -19 15 7  o 111.1911 1.636023  1731.208       50.82415 35.61241      35.0   1668.235       73.79626 1788.027       70.09862 108.9963 2.423326 112.8882 2.222542 -3.891968      3.288192 0.19 
1 1 1 -19 15 8  o 38.99482 1.509160  213.1876       16.41090 73.13567      -141.7 230.8246       26.94516 202.7876       20.69123 40.47144 2.393675 37.98289 1.956380 2.488552       3.091456 0.14 
1 1 1 -19 15 9  o 64.53408 1.396876  582.9090       25.18591 28.18067      -118.8 569.1462       38.75612 592.9701       33.13687 63.64205 2.182874 65.01868 1.825966 -1.376629      2.845891 0.10 
1 1 1 -19 15 10 o 79.35554 1.567529  882.0092       34.75390 40.39796      7.8    881.1448       61.03579 882.4240       42.27664 79.05074 2.767824 79.32430 1.907583 -0.2735519     3.361506 0.18 
1 1 1 -19 15 11 o 81.16586 1.438090  922.5021       32.61146 32.15650      -108.7 976.1403       50.92128 885.2051       42.46188 83.33285 2.189014 79.43506 1.913269 3.897789       2.907298 0.15 
1 1 1 -19 15 12 o 79.57436 1.384249  886.7361       30.77502 27.89576      125.8  1000.693       80.34177 867.1401       33.31614 83.93714 3.433159 78.67097 1.515756 5.266167       3.752879 0.13 
1 1 1 -19 15 13 f 86.27970 1.279203  1042.376       30.83606 9.426281      -160.1 1038.032       53.40810 1044.549       37.76685 85.86555 2.228150 86.31877 1.566010 -0.4532242     2.723425 0.05 
1 1 1 -19 15 14 f 67.14062 1.221127  631.2879       22.90640 38.39001      -79.2  630.1301       41.79138 631.7850       27.38676 66.84695 2.240829 67.13136 1.460173 -0.2844086     2.674587 0.17 
1 1 1 -19 15 15 o 31.42253 1.550166  138.9048       13.56711 31.63022      41.0   164.3622       27.90631 131.0254       15.52538 33.88802 2.977689 30.47301 1.832003 3.415007       3.496122 0.07 
1 1 1 -19 15 16 o 9.278316 2.588705  12.56502       6.963850 27.97761      -95.2  3.231378       23.70199 13.44685       7.285397 10.81308 4.567918 9.585486 2.637722 1.227597       5.274794 0.02 
1 1 1 -19 15 17 o 35.55941 2.021149  179.1768       19.99731 19.66475      75.4   140.7822       29.74734 210.8331       27.01118 31.05601 3.488659 38.43392 2.529526 -7.377913      4.309204 0.07 
1 1 1 -19 15 18 f 16.93203 2.612704  41.81550       11.96255 14.06828      126.4  34.47380       27.28618 43.56236       13.30984 15.39742 5.270730 17.22007 2.867251 -1.822655      6.000144 0.02 
1 1 1 -19 15 19 o 14.79682 2.129771  31.71572       8.551374 22.05034      -103.9 93.69086       48.70311 29.74431       8.686317 23.40409 6.946541 14.29159 2.249712 9.112505       7.301755 0.04 
1 1 1 -19 15 20 o 10.70335 2.530058  17.10158       7.445630 10.60122      124.3  25.07710       24.83579 16.31398       7.804612 13.54657 4.987158 10.44277 2.666150 3.103802       5.655095 0.01 
1 1 1 -19 15 21 o 10.74094 2.542809  17.32265       7.511742 11.73876      -65.8  12.31519       23.84758 17.87421       7.914636 11.53976 4.700675 10.89762 2.629838 0.6421375      5.386315 0.02 
1 1 1 -19 15 22 o 10.50433 2.708578  16.77389       8.000340 10.30213      98.8   -9.476030      24.17949 20.00094       8.477852 9.222775 4.212387 11.47185 2.691735 -2.249076      4.998964 0.02 
1 1 1 -19 15 23 o 17.39851 1.539883  43.44612       7.408118 5.498922      -156.5 53.95308       10.38825 32.57368       10.56737 19.25434 1.958311 14.64046 2.682274 4.613886       3.321080 0.01 
1 1 1 -19 15 24 o 14.97587 1.760332  32.75636       7.224930 3.133655      12.5   42.76761       9.243544 17.03648       11.58294 17.04705 1.977432 10.43161 3.432733 6.615436       3.961552 0.01 
1 1 1 -19 15 25 o 12.94577 1.939515  25.02246       6.799347 4.627265      -91.1  27.92048       8.767758 20.65013       10.76946 13.46589 2.419389 11.21501 3.249763 2.250878       4.051470 0.01 
1 1 1 -19 15 26 o 21.55050 1.551168  67.66876       9.277088 7.717741      -108.8 83.93526       12.85582 49.99417       13.40071 23.73337 1.956136 17.70597 2.802085 6.027403       3.417330 0.03 
1 1 1 -19 15 27 o 9.795846 4.497844  6.536972       28.05807 6.701397      100.2  0.000000       0.000000 6.536972       28.05807 ?        ?        9.795846 4.497844 ?              ?        0.01 
1 1 1 -19 15 28 o 5.323928 2.456424  -3.835607      8.512404 6.915598      -38.0  -7.537501      10.73119 2.446822       13.97975 5.573442 2.631573 7.435608 3.316106 -1.862167      4.233407 0.01 
1 1 1 -19 15 29 o 7.424573 3.139629  6.666433       11.21564 13.74345      146.9  -1.154786      13.88175 21.36977       19.03334 6.848185 3.151461 10.00927 4.150986 -3.161088      5.211755 0.02 
1 1 1 -19 15 30 o 10.76033 3.990090  27.21606       15.94790 12.84166      15.1   27.21606       15.94790 0.000000       0.000000 10.76033 3.990090 ?        ?        ?              ?        0.03 
1 1 1 -19 15 31 f 12.73134 4.114572  40.67696       16.67895 9.640572      -24.4  40.67696       16.67895 0.000000       0.000000 12.73134 4.114572 ?        ?        ?              ?        0.03 
1 1 1 -19 16 1  o 83.19887 1.533891  969.2679       35.65519 26.52828      -101.2 1002.426       52.55459 940.9899       48.53326 84.47015 2.228826 81.86037 2.123840 2.609772       3.078695 0.10 
1 1 1 -19 16 2  o 62.50317 1.489627  546.9178       26.01300 46.07958      38.5   615.7185       39.35275 493.5259       34.66702 66.20983 2.130136 59.27478 2.096622 6.935055       2.988863 0.13 
1 1 1 -19 16 3  o 50.99266 2.268918  365.7497       32.24396 16.07803      -78.1  387.8641       60.85402 357.1176       38.01966 52.08760 4.217663 50.31143 2.714828 1.776165       5.015872 0.04 
1 1 1 -19 16 4  o 32.51661 1.976557  148.8004       17.87184 27.72558      62.8   168.5035       24.32709 125.6978       26.34221 34.53214 2.539238 29.67841 3.228869 4.853729       4.107715 0.04 
1 1 1 -19 16 5  o 35.69886 1.625594  178.8548       16.17097 66.84959      121.1  170.6079       24.77543 184.9758       21.34458 34.74188 2.570659 36.24855 2.116801 -1.506672      3.330036 0.11 
1 1 1 -19 16 6  o 37.84917 1.552458  200.9408       16.38190 26.63395      -43.6  171.2231       25.05099 223.1444       21.65359 34.79765 2.595394 39.84376 1.951109 -5.046104      3.246983 0.05 
1 1 1 -19 16 7  o 91.96628 1.663984  1184.936       42.75517 11.82079      -107.2 1178.297       73.77668 1188.293       52.46309 91.39716 2.892830 92.02954 2.040402 -0.6323853     3.540015 0.05 
1 1 1 -19 16 8  o 101.8705 2.116938  1456.868       60.25146 22.70396      -98.4  1449.096       85.41713 1464.564       85.00127 101.2967 3.021513 101.8477 2.990433 -0.5509338     4.251144 0.12 
1 1 1 -19 16 9  o 47.89278 1.431852  321.4806       19.13775 52.50382      -80.8  287.7961       29.94044 344.7503       24.88507 45.17698 2.380485 49.55076 1.800530 -4.373779      2.984730 0.14 
1 1 1 -19 16 10 o 29.95959 1.647867  126.1972       13.74020 39.39190      98.5   79.99931       23.28946 150.8627       17.01738 23.46352 3.673078 32.73716 1.868305 -9.273645      4.120930 0.07 
1 1 1 -19 16 11 o 25.93232 1.396798  94.47008       10.08277 9.870690      130.7  87.73052       23.27741 96.02663       11.18669 24.62212 3.480703 26.13022 1.539130 -1.508102      3.805814 0.02 
1 1 1 -19 16 12 o 35.40876 1.256861  175.8005       12.41422 8.114189      143.2  200.2483       27.58608 169.5921       13.90139 37.56548 2.645306 34.75734 1.434616 2.808147       3.009280 0.02 
1 1 1 -19 16 13 o 26.78569 1.392784  100.8419       10.38731 24.00298      -60.0  83.08395       24.85658 104.5991       11.43351 23.79122 3.872571 27.26755 1.506656 -3.476322      4.155336 0.04 
1 1 1 -19 16 14 o 26.14043 1.788105  96.51891       12.98056 30.06626      -149.9 78.24123       41.62239 98.48812       13.66193 22.41153 6.355773 26.39440 1.864635 -3.982870      6.623648 0.06 
1 1 1 -19 16 15 o 39.15574 1.291356  215.2647       14.10775 18.06755      21.0   189.5055       31.28604 221.8393       15.80594 36.28699 3.116093 39.72791 1.426327 -3.440918      3.427017 0.06 
1 1 1 -19 16 16 o 28.06385 1.418219  110.9180       11.08387 9.160423      51.0   106.0453       27.65993 111.8501       12.09764 26.78204 3.803371 28.16092 1.543500 -1.378881      4.104635 0.02 
1 1 1 -19 16 17 o 50.49658 1.252256  358.0262       17.66713 19.71155      134.4  319.1008       36.44846 369.9803       20.19857 47.12923 2.780430 51.27855 1.411196 -4.149319      3.118054 0.10 
1 1 1 -19 16 18 o 8.486296 3.541312  3.077636       13.97696 20.58731      -95.3  -25.99129      47.88777 5.784542       14.61325 12.48666 5.784117 9.067184 3.684819 3.419480       6.858127 0.02 
1 1 1 -19 16 19 o 10.95648 3.265807  17.86999       10.74665 10.70900      -21.8  -9.504671      26.30008 23.35679       11.77449 9.862404 4.460572 12.41013 3.327834 -2.547722      5.565176 0.01 
1 1 1 -19 16 20 f 5.393951 2.347179  -0.8706266     6.612152 20.49823      134.6  -38.24625      25.65008 1.789853       6.843440 7.762983 3.768699 6.046388 2.496540 1.716596       4.520598 0.01 
1 1 1 -19 16 21 o 4.738727 2.170099  -4.160732      6.473512 14.47514      -123.4 -10.19798      25.44566 -3.742949      6.693751 9.437439 4.314546 4.903971 2.230750 4.533468       4.857114 0.01 
1 1 1 -19 16 22 o 7.839836 2.768167  8.259993       7.555754 12.19664      -118.3 29.77682       23.10883 5.684380       7.995195 13.60697 4.837552 7.259253 2.794742 6.347712       5.586814 0.01 
1 1 1 -19 16 23 o 10.94504 2.106657  17.99457       6.208241 5.715466      -116.9 20.83089       7.614316 12.36993       10.72262 11.68777 2.411815 9.280157 3.295652 2.407608       4.083892 0.01 
1 1 1 -19 16 24 o 8.125053 2.333555  10.11717       5.576087 23.28029      71.1   9.188582       6.782212 12.05417       9.795474 7.882233 2.627938 8.993524 3.153802 -1.111290      4.105183 0.03 
1 1 1 -19 16 25 o 20.50399 1.580619  61.22825       8.984903 16.95418      -87.2  70.58665       12.23453 50.27203       13.23783 21.73951 2.038077 17.86227 2.739894 3.877243       3.414788 0.07 
1 1 1 -19 16 26 o 30.20043 1.490351  132.8568       12.53629 9.281628      26.4   182.5310       21.04315 105.5277       15.60839 34.61610 2.186994 26.34105 2.139270 8.275051       3.059317 0.06 
1 1 1 -19 16 27 o 14.08460 2.504786  32.13026       9.495339 10.84128      -158.9 38.53460       12.20161 22.29638       15.11968 15.01313 3.013773 10.76050 3.902164 4.252632       4.930488 0.03 
1 1 1 -19 16 28 o 9.334407 3.443377  16.02011       11.84974 4.132974      -20.3  18.78104       12.95357 1.860258       29.33537 9.883247 3.607701 8.964553 4.266999 0.9186945      5.587735 0.01 
1 1 1 -19 16 29 o 9.531480 3.716202  18.85386       14.27176 3.988809      2.6    18.85386       14.27176 0.000000       0.000000 9.531480 3.716202 ?        ?        ?              ?        0.01 
1 1 1 -19 16 30 o 6.735302 3.146578  -0.9866915     14.65113 5.980905      129.5  -0.9866915     14.65113 0.000000       0.000000 6.735302 3.146578 ?        ?        ?              ?        0.01 
1 1 1 -19 16 31 o 9.482471 3.875041  23.07761       16.26924 6.781832      -39.7  23.07761       16.26924 0.000000       0.000000 9.482471 3.875041 ?        ?        ?              ?        0.02 
1 1 1 -19 17 1  o 48.47985 1.572923  329.6884       21.27670 46.59082      154.9  328.2568       31.01944 330.9604       29.23903 48.25967 2.307270 48.48419 2.163952 -0.2245255     3.163255 0.12 
1 1 1 -19 17 2  o 16.87345 3.212525  41.56664       14.59171 15.96284      169.8  44.99104       19.68717 37.39232       21.73624 17.42852 4.110279 15.97232 4.613450 1.456203       6.178860 0.01 
1 1 1 -19 17 3  o 53.53553 1.688255  402.1344       25.22015 24.65925      -83.0  393.5426       32.48361 415.1731       40.01639 52.87828 2.203581 54.22557 2.649351 -1.347290      3.445987 0.07 
1 1 1 -19 17 4  o 18.75588 2.486770  50.34956       12.71039 33.07063      29.6   45.44863       19.98593 53.67794       16.47030 17.51611 4.148295 19.24273 3.174115 -1.726620      5.223348 0.03 
1 1 1 -19 17 5  f 48.60624 4.274662  339.7392       57.45958 40.53767      131.3  339.7392       57.45958 0.000000       0.000000 48.60624 4.274662 ?        ?        ?              ?        0.10 
1 1 1 -19 17 6  o 70.23313 1.424958  690.8070       27.96115 29.72361      -23.7  710.2858       42.34847 675.7521       37.23021 71.07394 2.135056 69.36590 1.922905 1.708046       2.873330 0.11 
1 1 1 -19 17 7  o 50.68599 1.525827  360.2877       21.58287 51.42225      -84.9  335.9197       36.80799 373.0559       26.64395 48.73287 2.714116 51.52986 1.853689 -2.796989      3.286729 0.14 
1 1 1 -19 17 8  o 50.56450 1.414445  358.4212       19.96254 31.42214      129.0  352.5171       31.29238 362.4728       25.92237 50.01305 2.245190 50.79016 1.829762 -0.7771149     2.896361 0.09 
1 1 1 -19 17 9  f 20.10631 2.589450  57.93694       14.20887 9.197289      16.3   62.18702       21.32152 54.54160       19.05732 20.56265 3.852857 19.26590 3.674531 1.296745       5.324161 0.01 
1 1 1 -19 17 10 o 24.22806 1.824079  82.89229       12.25666 23.61224      88.7   94.89381       22.68222 77.94266       14.56644 25.65883 3.235823 23.42126 2.253832 2.237577       3.943388 0.04 
1 1 1 -19 17 11 o 26.10425 1.391158  95.78238       10.10944 13.11519      -173.4 72.65084       23.80725 100.8709       11.16617 22.18788 3.986997 26.77770 1.498497 -4.589815      4.259300 0.02 
1 1 1 -19 17 12 o 34.04617 1.257469  162.6456       11.94070 32.67584      81.5   219.4918       27.39678 149.3148       13.26711 39.32119 2.506857 32.59333 1.460634 6.727859       2.901341 0.09 
1 1 1 -19 17 13 o 14.78375 2.253087  31.55625       9.012470 30.85991      -115.3 12.20790       24.49868 34.58454       9.692132 12.06333 4.816907 15.47890 2.311884 -3.415568      5.342977 0.04 
1 1 1 -19 17 14 o 13.27195 2.065902  25.44382       7.411271 11.01571      -175.8 -5.149028      25.27275 28.32223       7.752089 10.24030 4.518324 14.02359 2.038183 -3.783298      4.956758 0.01 
1 1 1 -19 17 15 o 40.83772 1.335457  234.4234       15.21661 10.67914      -10.9  263.1594       48.72185 231.3175       16.01785 42.16658 4.191078 40.55039 1.416007 1.616184       4.423823 0.04 
1 1 1 -19 17 16 o 6.841251 2.535702  5.254955       6.439404 15.29584      106.3  1.253569       25.48959 5.527738       6.655279 10.82739 4.659779 6.979959 2.579541 3.847427       5.326121 0.01 
1 1 1 -19 17 17 o 38.65788 1.373504  210.5422       14.81112 8.942406      174.8  151.2689       50.58807 216.0994       15.48989 30.37699 6.171405 39.15446 1.418320 -8.777470      6.332288 0.04 
1 1 1 -19 17 18 o 19.52509 1.674392  54.30386       9.045896 34.19447      -26.8  44.73795       28.89526 55.34324       9.524663 16.77121 5.415301 19.69526 1.749092 -2.924046      5.690765 0.08 
1 1 1 -19 17 19 o 14.59120 2.116992  31.02860       8.378486 24.48148      172.1  49.91914       27.73427 29.13144       8.789144 17.41819 5.259005 14.07355 2.315755 3.344633       5.746291 0.04 
1 1 1 -19 17 20 f 27.83882 2.228969  112.3384       17.19193 16.71563      41.6   134.1827       30.82496 102.4756       20.71258 29.46279 3.835679 26.27188 2.868383 3.190908       4.789578 0.07 
1 1 1 -19 17 21 o 8.385122 2.777768  10.10140       7.580434 6.205620      -160.3 2.448963       25.35796 10.85236       7.943676 10.40625 4.560922 8.649914 2.842582 1.756341       5.374224 0.01 
1 1 1 -19 17 22 o 13.13713 2.406382  26.11810       8.506954 6.861884      -158.3 55.52564       23.42747 21.65163       9.130152 17.83327 4.653550 11.79337 2.810917 6.039905       5.436615 0.02 
1 1 1 -19 17 23 o 10.49848 2.170675  16.78131       6.156545 28.13211      4.3    30.85818       8.093566 -2.548498      9.484200 14.37288 2.075562 6.056204 2.713940 8.316673       3.416640 0.05 
1 1 1 -19 17 24 o 7.001379 2.352624  7.131006       5.434259 8.074892      -154.6 10.72027       6.643069 -0.1293363     9.448103 8.323808 2.585473 6.360401 2.785934 1.963407       3.800802 0.01 
1 1 1 -19 17 25 o 19.00296 1.733465  53.39832       9.102152 13.41097      -84.6  56.03119       12.99214 50.86034       12.75589 18.91604 2.521038 17.93448 2.623303 0.9815578      3.638317 0.05 
1 1 1 -19 17 26 o 10.30446 2.675551  17.63289       7.770001 9.371228      143.0  18.43400       9.436086 15.94573       13.69378 10.33432 3.055187 9.651079 3.671907 0.6832399      4.776721 0.02 
1 1 1 -19 17 27 o 18.51065 3.601747  63.82479       17.95654 6.906446      8.6    0.000000       0.000000 63.82479       17.95654 ?        ?        18.51065 3.601747 ?              ?        0.03 
1 1 1 -19 17 28 o 8.648970 3.246450  13.52503       10.62113 2.518493      168.7  18.10814       13.56696 6.269069       17.07062 9.534830 3.648243 8.031469 3.616586 1.503361       5.137059 0.01 
1 1 1 -19 17 29 o 6.352905 3.017339  -5.809284      14.51038 4.466459      104.9  -5.809284      14.51038 0.000000       0.000000 6.352905 3.017339 ?        ?        ?              ?        0.01 
1 1 1 -19 17 30 f 10.44539 3.977861  28.24749       16.08034 8.456276      -27.8  28.24749       16.08034 0.000000       0.000000 10.44539 3.977861 ?        ?        ?              ?        0.02 
1 1 1 -19 18 1  o 44.87226 1.784493  283.1284       22.32732 35.91563      114.2  287.4777       29.29490 277.1004       34.48809 45.11256 2.332172 44.17834 2.808689 0.9342194      3.650720 0.10 
1 1 1 -19 18 2  o 29.84346 1.867942  125.5669       15.49672 50.21323      -59.3  105.9713       23.03740 141.7619       20.94332 27.17663 3.088817 31.62960 2.387590 -4.452965      3.904020 0.09 
1 1 1 -19 18 3  o 8.632687 3.302985  7.311496       11.12043 18.19783      -143.9 -1.924503      16.88609 14.38474       14.77734 8.692377 3.766928 10.81109 3.865724 -2.118716      5.397552 0.01 
1 1 1 -19 18 4  o 36.30000 1.632108  185.1858       16.51027 32.20928      111.5  174.4141       24.89819 193.6395       22.05719 35.07076 2.558645 37.04236 2.140395 -1.971600      3.335859 0.07 
1 1 1 -19 18 5  o 5.940383 2.732627  -7.780628      10.42282 49.54264      7.0    -7.488012      17.49331 -7.941679      12.97791 8.217280 3.683839 6.813007 3.101857 1.404274       4.815826 0.01 
1 1 1 -19 18 6  o 31.84647 1.986298  143.0963       17.58526 30.63374      -160.6 130.8158       51.13110 144.7438       18.72771 29.16121 6.447313 32.01046 2.105719 -2.849247      6.782470 0.06 
1 1 1 -19 18 7  o 22.91484 1.910115  74.29057       12.11778 13.57386      13.6   82.11674       19.95185 69.71638       15.25335 23.87801 3.061025 22.08778 2.516574 1.790230       3.962703 0.02 
1 1 1 -19 18 8  o 43.96846 1.456514  271.3435       17.86763 34.51511      77.2   260.7650       28.49249 278.1998       22.93842 42.93077 2.384849 44.45707 1.850814 -1.526291      3.018778 0.10 
1 1 1 -19 18 9  o 25.04219 1.817037  88.59407       12.62649 37.95146      143.9  90.05334       22.51930 87.92495       15.24899 24.93288 3.314797 24.87917 2.216986 0.5371284E-01  3.987844 0.07 
1 1 1 -19 18 10 o 17.19738 2.976290  43.19117       13.78290 23.40814      -53.6  37.37586       21.87920 47.01731       17.74701 15.84563 4.643626 17.79338 3.691028 -1.947747      5.931859 0.03 
1 1 1 -19 18 11 o 14.54176 2.132523  30.45092       8.406725 4.273498      57.3   65.00831       21.54423 24.24408       9.130530 20.93751 3.823802 12.84917 2.631974 8.088337       4.642063 0.01 
1 1 1 -19 18 12 o 9.106136 2.442237  12.15624       6.340922 24.06288      156.1  -12.39348      22.47570 14.27922       6.609408 8.960428 4.080509 9.847138 2.419918 -0.8867102     4.744107 0.02 
1 1 1 -19 18 13 o 39.56863 1.258545  219.8840       13.89562 5.917412      -70.0  238.1779       32.28771 215.7254       15.39420 40.74670 2.854233 39.16589 1.409116 1.580807       3.183120 0.02 
1 1 1 -19 18 14 o 20.50115 1.613810  59.54103       9.169127 7.530579      -30.8  68.19404       27.54416 58.46265       9.723706 20.98774 4.801688 20.29211 1.731648 0.6956367      5.104392 0.02 
1 1 1 -19 18 15 o 26.79925 1.464408  101.3725       10.92301 3.429297      27.0   119.0710       43.54428 100.1840       11.28379 27.18297 5.903000 26.63006 1.522954 0.5529175      6.096294 0.01 
1 1 1 -19 18 16 o 19.63861 1.658290  54.83814       9.013803 20.22552      108.6  51.28531       30.07140 55.18887       9.448245 17.92447 5.489255 19.68540 1.735651 -1.760937      5.757118 0.05 
1 1 1 -19 18 17 o 15.55255 1.988556  34.92838       8.443320 16.68644      -27.2  43.25516       38.44236 34.50634       8.654651 16.85669 6.204865 15.43936 2.057536 1.417323       6.537110 0.03 
1 1 1 -19 18 18 o 21.93093 1.623468  68.49377       9.876911 10.31539      168.1  78.89121       31.31209 67.34493       10.40828 21.86299 5.201972 21.71738 1.729663 0.1456127      5.481993 0.03 
1 1 1 -19 18 19 o 6.587755 2.593724  3.921783       7.009670 1.566035      -148.3 44.87828       28.04335 1.192319       7.239476 16.35181 5.339041 6.040443 2.536561 10.31137       5.910964 0.00 
1 1 1 -19 18 20 o 28.49118 1.769120  116.5553       14.01298 19.41425      4.1    93.46033       30.85404 122.5571       15.72875 23.53825 4.852984 29.13765 1.943203 -5.599400      5.227571 0.08 
1 1 1 -19 18 21 o 6.727031 2.997722  -2.527495      11.40073 21.60754      172.3  9.561786       23.67327 -6.177944      13.00862 10.71175 4.546899 6.750984 3.085820 3.960762       5.495141 0.02 
1 1 1 -19 18 22 o 14.23400 2.739817  31.56209       10.50042 10.81686      47.4   1.398580       23.14312 39.38113       11.78305 9.569075 4.267188 15.93567 2.745617 -6.366595      5.074181 0.03 
1 1 1 -19 18 23 f 11.28382 2.865483  20.48358       9.049063 10.26353      -19.1  25.97219       30.16694 19.94089       9.485890 12.45417 5.200282 11.08400 2.993408 1.370167       6.000285 0.02 
1 1 1 -19 18 24 o 14.13199 1.952171  30.07582       7.502174 15.52147      -97.4  37.64615       9.981540 20.24669       11.37359 15.59138 2.365579 10.89503 3.382838 4.696353       4.127900 0.04 
1 1 1 -19 18 25 o 5.161784 2.264643  -0.2750990     6.266142 12.90956      118.2  9.079091       7.214777 -28.99532      12.64194 7.696377 2.706050 4.678722 2.338170 3.017655       3.576275 0.01 
1 1 1 -19 18 26 o 13.04726 2.572263  28.10247       9.043170 5.148858      -124.8 31.87930       11.30820 21.40204       15.06193 13.48612 3.070297 10.46632 3.878303 3.019802       4.946509 0.02 
1 1 1 -19 18 27 o 12.03625 3.081201  26.36604       10.40444 8.216949      90.7   29.08902       13.62307 22.55448       16.11774 11.96839 3.699983 10.32340 3.969715 1.644985       5.426648 0.02 
1 1 1 -19 18 28 o 10.74781 3.699826  24.97074       13.45038 3.895856      -34.5  36.72910       14.92213 -25.97219      31.05985 13.00444 3.841335 7.459917 3.718167 5.544524       5.346084 0.01 
1 1 1 -19 18 29 o 14.79103 4.010840  50.49567       16.98877 4.805562      -154.9 50.49567       16.98877 0.000000       0.000000 14.79103 4.010840 ?        ?        ?              ?        0.02 
1 1 1 -19 19 1  f 37.72174 1.636814  200.1664       17.20945 19.15457      -124.8 212.4081       25.67986 190.1867       23.18638 38.71210 2.385890 36.64780 2.275738 2.064297       3.297189 0.05 
1 1 1 -19 19 2  o 37.40963 1.638150  196.8624       17.08022 43.08786      77.7   209.3039       25.79994 187.1551       22.78940 38.42309 2.415566 36.36039 2.254420 2.062695       3.304144 0.11 
1 1 1 -19 19 3  o 20.21241 2.265959  58.32058       12.57616 6.656435      75.5   73.74120       19.36774 47.07870       16.53665 22.55894 3.159414 17.87686 3.435694 4.682076       4.667535 0.01 
1 1 1 -19 19 4  o 47.87744 1.855070  322.7828       24.76735 41.43962      -99.6  320.4510       35.33707 325.0343       34.72363 47.50140 2.673435 47.86013 2.606651 -0.3587227     3.733883 0.14 
1 1 1 -19 19 5  o 56.67356 1.457583  450.8249       23.06025 23.74376      39.1   451.2400       35.18362 450.5123       30.53287 56.51982 2.232462 56.55175 1.935313 -0.3192902E-01 2.954543 0.10 
1 1 1 -19 19 6  o 15.87881 2.650122  36.63463       11.34286 21.09829      -30.2  40.50584       18.52648 34.31338       14.34600 16.44412 4.057700 15.20194 3.456204 1.242174       5.330129 0.02 
1 1 1 -19 19 7  o 26.48595 2.101206  99.49770       15.42140 30.81995      173.2  119.3957       51.51886 97.53934       16.16248 27.45828 6.761208 26.19750 2.229352 1.260777       7.119265 0.06 
1 1 1 -19 19 8  o 40.27076 1.562756  228.0957       17.54959 31.48013      82.0   224.7740       31.63375 229.5726       21.09323 39.65745 2.874572 40.34089 1.876629 -0.6834412     3.432914 0.10 
1 1 1 -19 19 9  o 40.18433 1.221778  226.5682       13.70109 25.59783      -94.2  250.8758       28.24498 219.0885       15.66788 42.02654 2.415686 39.48395 1.422621 2.542591       2.803460 0.09 
1 1 1 -19 19 10 o 40.84538 1.399472  234.4719       15.94688 5.759552      -173.0 252.9130       29.22594 226.6539       19.02927 42.15292 2.492719 40.09967 1.702392 2.053246       3.018574 0.02 
1 1 1 -19 19 11 o 68.46333 1.225279  657.4573       23.43711 19.02889      63.1   712.7588       45.32927 637.2792       27.38107 70.88983 2.291686 67.34833 1.455167 3.541504       2.714652 0.12 
1 1 1 -19 19 12 o 48.09613 1.756291  326.5624       23.56067 25.62456      -50.6  364.3450       35.35797 296.3885       31.59783 50.53445 2.512192 45.57479 2.491014 4.959663       3.537832 0.12 
1 1 1 -19 19 13 o 14.43503 1.966667  30.00116       7.725503 12.15574      87.4   21.01205       25.74273 30.89087       8.098805 13.26278 5.037223 14.63617 2.035546 -1.373392      5.432961 0.02 
1 1 1 -19 19 14 o 18.19762 1.712013  47.16144       8.602015 10.61777      64.1   -10.40988      37.20300 50.41315       8.841606 11.84661 5.336402 18.82218 1.699614 -6.975571      5.600525 0.02 
1 1 1 -19 19 15 o 26.83435 1.441054  101.7521       10.76431 16.26501      -98.6  81.35242       32.29123 104.3023       11.41735 22.49147 5.236898 27.15425 1.510888 -4.662785      5.450494 0.05 
1 1 1 -19 19 16 o 32.49761 1.381764  149.1463       12.51710 2.854062      -35.2  116.1796       33.92874 154.3401       13.46707 27.20345 4.629777 33.03822 1.462593 -5.834761      4.855308 0.01 
1 1 1 -19 19 17 o 29.84277 1.420742  126.0815       11.81181 7.919356      131.4  93.63985       32.21358 131.1207       12.69608 23.97778 4.971912 30.41204 1.498833 -6.434258      5.192920 0.03 
1 1 1 -19 19 18 o 13.37401 2.263044  26.46939       8.154712 21.39648      -85.5  51.08501       38.19984 25.29405       8.347125 17.14780 6.204704 13.03061 2.380465 4.117195       6.645673 0.04 
1 1 1 -19 19 19 o 22.13173 1.977643  71.02439       12.09980 20.78073      74.0   74.78085       30.39111 70.31678       13.19029 20.64320 5.256226 21.93472 2.181216 -1.291521      5.690836 0.07 
1 1 1 -19 19 20 o 23.98232 1.546865  82.48590       10.30937 17.42171      -81.9  59.50931       26.62531 86.53822       11.18159 18.17434 5.058492 24.52711 1.641166 -6.352772      5.318060 0.07 
1 1 1 -19 19 21 f 9.304667 2.690022  13.46665       7.386868 8.613094      -88.2  53.97518       24.41210 9.383821       7.750192 17.07067 4.876263 8.083418 2.807227 8.987255       5.626585 0.01 
1 1 1 -19 19 22 o 5.551397 2.671202  -15.02377      12.19473 16.59607      59.8   0.000000       0.000000 -15.02377      12.19473 ?        ?        5.551397 2.671202 ?              ?        0.01 
1 1 1 -19 19 23 o 14.40156 3.400440  35.32909       13.46166 6.671742      -135.5 0.000000       0.000000 35.32909       13.46166 ?        ?        14.40156 3.400440 ?              ?        0.02 
1 1 1 -19 19 24 o 11.37715 2.399747  20.64731       7.387581 17.72055      -113.8 24.99376       9.154269 12.53031       12.50990 12.33916 2.727970 9.019488 3.489614 3.319675       4.429360 0.04 
1 1 1 -19 19 25 o 16.08608 2.118933  40.33442       9.291747 13.91829      122.0  51.80598       11.69545 20.70162       15.30019 18.02251 2.380868 10.38796 3.897043 7.634555       4.566780 0.05 
1 1 1 -19 19 26 o 12.17682 4.138705  32.43319       16.81882 12.86199      56.6   0.000000       0.000000 32.43319       16.81882 ?        ?        12.17682 4.138705 ?              ?        0.04 
1 1 1 -19 19 27 o 8.856068 3.461206  14.98125       12.40462 10.53471      -87.9  7.713809       13.75277 46.69265       28.72814 7.763332 3.381559 11.87561 5.023469 -4.112275      6.055591 0.02 
1 1 1 -19 19 28 o 14.63695 3.848073  46.93670       15.94135 2.264661      -14.9  46.93670       15.94135 0.000000       0.000000 14.63695 3.848073 ?        ?        ?              ?        0.01 
1 1 1 -19 20 1  o 35.25467 1.681667  175.1532       16.51633 4.010809      -34.1  172.5708       24.92212 177.1755       22.05502 34.78812 2.582569 35.33846 2.245438 -0.5503311     3.422229 0.01 
1 1 1 -19 20 2  o 15.10947 2.882875  33.52968       11.72596 4.775468      174.6  29.44788       18.65710 36.19478       15.07560 14.15419 4.321638 15.57723 3.544075 -1.423045      5.589009 0.01 
1 1 1 -19 20 3  o 17.15874 3.403594  43.60814       15.74045 12.48123      58.0   37.79776       18.67822 57.84542       29.23794 15.84785 4.164794 19.40338 5.261790 -3.555538      6.710585 0.02 
1 1 1 -19 20 4  o 39.72968 1.562776  222.0912       17.31309 16.33551      -31.5  218.1675       26.37629 225.0615       22.94878 39.18073 2.421349 39.88879 2.066240 -0.7080612     3.183125 0.05 
1 1 1 -19 20 5  o 12.73237 3.015971  24.03711       10.56260 15.24101      -50.6  11.53722       16.82481 32.16858       13.57005 10.58136 4.059192 14.69594 3.376112 -4.114585      5.279694 0.02 
1 1 1 -19 20 6  o 20.59568 2.071452  60.46251       11.75789 6.612976      104.9  45.30589       18.82904 70.15053       15.05375 17.35129 3.970244 22.11108 2.479484 -4.759792      4.680884 0.01 
1 1 1 -19 20 7  o 47.86760 1.457042  322.1135       19.46340 10.93933      8.4    361.5273       31.62277 298.0770       24.69514 50.49935 2.246944 45.93563 1.928493 4.563717       2.961054 0.04 
1 1 1 -19 20 8  o 46.82381 1.435337  308.2566       18.75506 7.056085      174.2  289.8955       36.96095 314.6237       21.76535 44.93780 2.960372 47.25657 1.651050 -2.318771      3.389656 0.03 
1 1 1 -19 20 9  o 6.914904 2.447025  5.942046       5.906968 16.88667      13.3   -52.23084      43.40234 7.039897       5.962446 10.66555 5.107633 7.284520 2.464330 3.381029       5.671053 0.01 
1 1 1 -19 20 10 o 5.397964 2.221547  1.332301       5.395437 3.527944      -169.5 10.36740       21.05678 0.6974151      5.581785 11.11464 4.456364 5.321191 2.230441 5.793449       4.983377 0.00 
1 1 1 -19 20 11 o 33.46450 1.298465  157.5526       12.11715 17.58741      142.6  166.3177       29.57261 155.7842       13.28341 33.81082 3.167444 33.25025 1.433260 0.5605659      3.476627 0.06 
1 1 1 -19 20 12 o 12.05471 2.232201  21.29284       7.241172 6.425298      -55.7  -11.32703      27.28188 23.76500       7.510555 9.997874 4.530342 12.76284 2.184782 -2.764964      5.029639 0.01 
1 1 1 -19 20 13 o 25.57716 2.281959  94.00082       16.13580 15.73732      -85.2  102.3446       29.35157 90.38705       19.31657 25.89795 4.200297 24.89356 2.827390 1.004395       5.063262 0.05 
1 1 1 -19 20 14 o 29.84811 1.361186  125.7543       11.32141 27.77342      86.3   138.0437       32.66095 124.0760       12.06973 30.17455 3.970401 29.62418 1.462802 0.5503674      4.231297 0.10 
1 1 1 -19 20 15 o 22.60725 1.558970  72.61419       9.786531 3.991490      -7.3   105.7041       32.67206 69.35262       10.25751 25.80150 4.705649 22.06217 1.676669 3.739338       4.995434 0.01 
1 1 1 -19 20 16 o 23.54666 1.546354  78.87535       10.11670 24.14067      -19.6  85.61092       32.24433 78.13991       10.65470 22.65059 5.204646 23.41011 1.639385 -0.7595291     5.456731 0.08 
1 1 1 -19 20 17 o 7.905467 2.671502  8.699366       7.007025 12.86313      151.0  4.648507       30.35752 8.927326       7.201485 11.47472 5.010654 8.005100 2.708305 3.469615       5.695751 0.01 
1 1 1 -19 20 18 o 34.74076 1.416196  171.6185       13.71709 12.14065      -59.1  86.42629       32.36402 190.2734       15.14466 22.13155 5.303442 36.55088 1.486132 -14.41933      5.507730 0.06 
1 1 1 -19 20 19 o 8.728425 2.827511  11.35646       7.873602 11.41896      131.6  45.64231       39.31107 9.923570       8.036447 15.59224 6.141291 8.331209 2.860164 7.261030       6.774658 0.02 
1 1 1 -19 20 20 o 13.40589 2.229959  27.13450       8.058955 4.447935      90.0   25.10795       25.67977 27.35589       8.487749 12.48854 4.949563 13.40837 2.351412 -0.9198265     5.479718 0.01 
1 1 1 -19 20 21 o 7.646620 2.810777  7.919899       7.884073 11.88720      31.9   0.000000       0.000000 7.919899       7.884073 ?        ?        7.646620 2.810777 ?              ?        0.02 
1 1 1 -19 20 22 o 14.76803 2.343953  33.69908       9.348530 3.923147      -102.7 68.84541       35.09998 31.01554       9.698861 16.81049 5.963432 14.02520 2.569819 2.785289       6.493574 0.01 
1 1 1 -19 20 23 o 4.616921 2.049803  -1.052023      5.280592 9.946071      -148.1 2.478193       6.014704 -12.92356      11.02979 5.686160 2.343421 5.261863 2.534051 0.4242969      3.451527 0.01 
1 1 1 -19 20 24 o 5.894844 2.501768  2.102592       7.164494 5.269706      -152.6 1.631477       7.598996 5.872389       21.49570 5.928676 2.547797 8.873025 4.020914 -2.944349      4.760149 0.01 
1 1 1 -19 20 25 o 11.17681 3.175554  22.86024       10.38066 8.310352      39.8   27.72603       11.86573 6.989575       21.42968 12.14897 3.375231 8.722048 3.976764 3.426921       5.216018 0.02 
1 1 1 -19 20 26 o 13.50174 3.386501  35.26463       12.75088 10.27125      -12.1  38.48074       14.59936 24.92185       26.18103 13.67058 3.722745 10.07804 4.513215 3.592541       5.850465 0.04 
1 1 1 -19 20 27 o 11.57675 5.081579  52.02077       31.58475 4.086139      -144.0 0.000000       0.000000 52.02077       31.58475 ?        ?        11.57675 5.081579 ?              ?        0.01 
1 1 1 -19 21 1  f 49.73639 1.614182  348.5066       22.40072 20.64799      64.5   381.5620       37.22814 329.7461       28.04609 51.70823 2.585118 48.24100 2.085800 3.467232       3.321656 0.08 
1 1 1 -19 21 2  o 33.90303 1.651295  162.1856       15.59429 20.74359      -32.5  163.3381       23.69221 161.3047       20.71395 33.79970 2.527187 33.67737 2.213751 0.1223297      3.359667 0.06 
1 1 1 -19 21 3  o 32.30006 1.687436  147.3117       15.17514 10.23204      -49.7  145.7656       23.95191 148.3485       19.61403 31.86211 2.716518 32.29801 2.186491 -0.4358959     3.487150 0.03 
1 1 1 -19 21 4  o 29.95473 2.186888  127.7102       18.17608 22.71861      -142.9 122.7664       22.02568 138.2637       32.18097 29.21539 2.730015 30.60904 3.847862 -1.393652      4.717947 0.06 
1 1 1 -19 21 5  o 7.245679 3.037457  1.527802       10.35350 20.01879      -17.4  2.101114       16.04437 1.118714       13.55301 8.915532 3.761870 8.122097 3.443701 0.7934351      5.100073 0.01 
1 1 1 -19 21 6  o 30.08979 1.704071  127.9790       14.26720 6.182779      -151.5 129.4773       22.87668 127.0253       18.25155 29.98488 2.761743 29.86021 2.203259 0.1246681      3.532927 0.02 
1 1 1 -19 21 7  o 6.667792 2.407739  5.312347       5.748578 37.23055      134.6  21.51777       18.18640 3.513459       6.059245 12.48671 4.302018 6.235123 2.424127 6.251592       4.937990 0.02 
1 1 1 -19 21 8  o 5.027853 2.128249  0.2810345      5.162126 44.73509      -30.5  6.067757       19.10832 -0.1745367     5.361476 10.12604 4.175433 5.013496 2.147018 5.112547       4.695096 0.02 
1 1 1 -19 21 9  f 34.66335 1.256261  168.9982       12.14626 38.68219      -167.9 194.8744       27.68672 162.8311       13.51639 36.78505 2.713039 33.99061 1.426452 2.794437       3.065183 0.14 
1 1 1 -19 21 10 o 28.36423 1.432699  113.5417       11.31692 31.33602      74.2   138.3401       47.37109 112.0408       11.65438 29.15648 6.014937 28.16475 1.486321 0.9917316      6.195855 0.09 
1 1 1 -19 21 11 o 20.58554 1.575769  60.13899       8.993979 34.53607      -68.0  79.76900       35.12050 58.76127       9.304247 22.08095 5.665383 20.33118 1.652205 1.749765       5.901385 0.08 
1 1 1 -19 21 12 o 13.79913 1.951701  27.56030       7.314686 14.59916      -156.6 61.49274       27.66990 25.01081       7.584502 19.53519 5.037222 13.08501 2.149187 6.450172       5.476551 0.02 
1 1 1 -19 21 13 o 32.48582 1.337951  148.9853       12.11754 12.63982      60.0   180.2720       34.15916 144.4815       12.96041 34.68573 3.576089 31.95950 1.455288 2.726227       3.860864 0.05 
1 1 1 -19 21 14 o 10.85335 2.418455  17.62617       7.145851 22.17383      -32.2  36.13599       30.73992 16.56879       7.347121 15.30272 5.561867 10.49987 2.533765 4.802849       6.111819 0.03 
1 1 1 -19 21 15 o 25.14795 2.444223  92.51881       16.95694 13.65005      129.0  107.1866       31.74557 86.66309       20.05816 25.75949 4.578757 24.03348 3.056224 1.726013       5.505045 0.05 
1 1 1 -19 21 16 f 19.98561 2.005811  57.97930       11.04876 16.67698      -105.5 49.58327       30.41338 59.25586       11.85899 16.79615 5.563919 20.15565 2.138505 -3.359493      5.960738 0.05 
1 1 1 -19 21 17 o 7.844571 2.735404  8.458601       7.362564 5.276906      96.6   -3.636612      27.77309 9.372861       7.635758 10.15591 4.589465 8.151867 2.788273 2.004047       5.370070 0.01 
1 1 1 -19 21 18 o 37.81718 1.368089  203.8461       14.43105 22.42137      173.9  108.0294       31.05108 230.2437       16.29815 25.04783 4.606770 40.14176 1.455629 -15.09393      4.831272 0.14 
1 1 1 -19 21 19 o 38.86499 1.497978  216.9630       16.23533 12.00368      43.1   0.000000       0.000000 216.9630       16.23533 ?        ?        38.86499 1.497978 ?              ?        0.09 
1 1 1 -19 21 20 o 21.08540 1.724461  65.00111       10.07023 4.648544      -46.5  14.87481       32.02579 70.50106       10.60831 11.52950 5.086762 21.95340 1.743872 -10.42389      5.377382 0.02 
1 1 1 -19 21 21 o 7.198884 2.811773  6.178922       8.182145 14.68052      -173.1 -2.207636      37.09461 6.607823       8.388761 10.44987 4.921360 7.341156 2.852813 3.108717       5.688437 0.02 
1 1 1 -19 21 22 o 7.303532 2.857237  6.764993       8.460056 7.662395      -86.2  -22.43921      37.94501 8.292650       8.678507 9.224024 4.501607 7.697324 2.924434 1.526700       5.368126 0.01 
1 1 1 -19 21 23 o 7.029541 2.544967  7.314005       6.427789 1.641327      -89.9  10.40019       7.593235 -0.4892057     12.07404 8.034963 2.779274 6.754415 3.041552 1.280548       4.120121 0.00 
1 1 1 -19 21 24 o 11.56353 2.965863  23.62044       9.627380 15.93018      129.3  26.95273       11.08256 13.37186       19.43571 12.14796 3.215498 9.239110 4.022231 2.908854       5.149540 0.04 
1 1 1 -19 21 25 o 6.748212 2.911426  4.069553       9.998195 6.679714      -58.4  9.694342       11.13451 -19.34546      22.71775 7.880914 3.211338 6.933126 3.404249 0.9477878      4.679915 0.01 
1 1 1 -19 21 26 o 10.39191 3.505217  22.66633       12.06287 9.889941      -20.0  27.59934       13.74744 6.156938       25.14962 11.17917 3.741735 8.384922 3.979539 2.794252       5.462354 0.03 
1 1 1 -19 21 27 o 7.921736 3.884489  -0.7642699     29.27278 7.422432      156.2  0.000000       0.000000 -0.7642699     29.27278 ?        ?        7.921736 3.884489 ?              ?        0.01 
1 1 1 -19 22 1  o 31.33149 1.742927  139.0751       15.19694 22.79288      44.7   144.3201       23.69173 135.4083       19.80911 31.61285 2.708465 30.74836 2.323039 0.8644981      3.568234 0.06 
1 1 1 -19 22 2  o 16.59423 3.110858  40.96610       13.89300 34.64588      -139.0 79.57803       47.57626 37.36661       14.52614 21.81304 6.939260 15.75297 3.400272 6.060065       7.727560 0.05 
1 1 1 -19 22 3  o 15.79759 2.674939  36.65664       11.38545 3.288420      -129.1 39.17229       18.59997 35.14922       14.39805 15.97079 4.135976 15.25862 3.457637 0.7121677      5.390877 0.00 
1 1 1 -19 22 4  o 9.787943 3.217273  13.42682       10.17564 16.25013      34.7   16.04205       17.76708 12.15026       12.41313 11.39987 4.214396 9.818079 3.539047 1.581787       5.503271 0.01 
1 1 1 -19 22 5  o 17.10506 2.644339  42.80905       12.23005 13.81918      84.8   63.91504       19.34648 28.76038       15.78399 20.69820 3.468053 13.77199 3.916706 6.926211       5.231441 0.02 
1 1 1 -19 22 6  o 25.57553 2.402192  94.11302       16.96402 17.52657      -172.6 125.8853       23.37869 58.78118       24.65355 29.43799 2.879278 19.40008 4.615778 10.03791       5.440189 0.04 
1 1 1 -19 22 7  o 30.16168 1.331970  128.2084       11.19666 28.57584      -98.3  122.5022       24.72038 129.6812       12.55871 28.92565 3.107545 30.30199 1.487966 -1.376341      3.445414 0.08 
1 1 1 -19 22 8  o 7.773213 2.424066  8.610257       5.833197 25.38877      15.2   54.44779       20.50483 4.574054       6.084599 18.81466 4.022634 6.524333 2.455436 12.29032       4.712828 0.02 
1 1 1 -19 22 9  o 10.00594 2.508983  14.91996       7.000369 6.379714      84.5   -29.86667      23.77967 19.16955       7.324959 7.869978 3.771997 11.37256 2.381794 -3.502579      4.461043 0.01 
1 1 1 -19 22 10 o 10.83868 2.316754  17.43402       6.802910 10.57485      -76.7  23.12846       25.77876 17.00777       7.052928 13.32825 5.045658 10.68472 2.419103 2.643535       5.595598 0.01 
1 1 1 -19 22 11 o 8.212911 2.501890  9.803747       6.257649 5.805281      97.8   -10.85799      26.56039 11.01804       6.438904 9.730819 4.433077 8.645381 2.515058 1.085438       5.096831 0.01 
1 1 1 -19 22 12 o 21.80258 1.561303  67.66185       9.447594 16.47406      11.3   116.4547       48.23138 65.71500       9.634230 25.29721 6.713562 21.47030 1.617989 3.826912       6.905780 0.05 
1 1 1 -19 22 13 o 33.36018 1.345998  157.5093       12.51961 7.159804      -129.4 167.1016       35.16998 156.1174       13.39719 32.86100 3.907126 33.17819 1.448766 -0.3171844     4.167081 0.03 
1 1 1 -19 22 14 o 27.67981 1.438733  108.8908       11.08820 7.413080      -161.5 93.46086       33.18167 110.8304       11.76449 23.37939 5.212861 27.90013 1.514915 -4.520739      5.428525 0.03 
1 1 1 -19 22 15 o 23.85799 1.796429  82.02747       11.88647 2.939198      169.2  89.77589       30.46980 80.63663       12.90927 22.92241 4.905872 23.57781 1.977905 -0.6553974     5.289583 0.01 
1 1 1 -19 22 16 o 8.275476 3.385584  5.769470       12.43607 7.165507      -29.8  37.07030       26.98643 -2.669788      14.01263 14.56043 5.221956 7.438979 3.318648 7.121449       6.187265 0.01 
1 1 1 -19 22 17 o 26.34985 1.618663  100.1075       11.85890 3.514915      173.6  0.000000       0.000000 100.1075       11.85890 ?        ?        26.34985 1.618663 ?              ?        0.02 
1 1 1 -19 22 18 o 5.416958 2.400023  -1.430107      7.202099 9.667822      113.7  7.988963       26.38918 -2.188144      7.486300 10.55612 4.638855 5.397435 2.415525 5.158690       5.230080 0.01 
1 1 1 -19 22 19 o 7.371729 2.778862  6.995237       7.800097 9.466645      -56.1  -32.08625      23.92096 11.64505       8.251077 7.239624 3.541942 8.691038 2.898598 -1.451414      4.576814 0.01 
1 1 1 -19 22 20 o 17.64330 2.018741  46.86234       9.772153 2.057391      -128.3 79.86449       40.00382 44.76803       10.07745 17.24940 6.332967 17.16042 2.148882 0.8897781E-01  6.687613 0.01 
1 1 1 -19 22 21 o 30.11775 1.882678  135.7633       15.76274 4.600051      84.6   105.0537       43.61637 140.3767       16.90533 18.44199 6.635684 30.50363 1.994574 -12.06163      6.928970 0.03 
1 1 1 -19 22 22 o 9.547653 3.420914  16.10269       11.57847 8.723742      -148.1 -64.72041      34.89827 26.09988       12.27369 7.275959 3.669405 11.87792 3.477204 -4.601956      5.055242 0.02 
1 1 1 -19 22 23 f 7.459693 2.806134  8.506830       7.944733 1.970334      82.3   15.66408       8.820865 -22.24824      18.28506 9.410723 2.987268 6.227630 3.057091 3.183093       4.274292 0.00 
1 1 1 -19 22 24 o 7.742180 3.039191  9.602325       9.599405 5.036765      -12.3  16.78837       10.76018 -18.41734      21.24741 9.378710 3.304121 6.781270 3.321977 2.597440       4.685376 0.01 
1 1 1 -19 22 25 o 8.328938 3.740744  10.38804       18.12914 7.323858      -53.2  20.24303       28.88883 3.985586       23.28495 9.437716 4.412141 8.147192 3.855655 1.290524       5.859443 0.01 
1 1 1 -19 22 26 o 8.164296 3.909557  7.054505       25.42008 5.163139      178.3  0.000000       0.000000 7.054505       25.42008 ?        ?        8.164296 3.909557 ?              ?        0.01 
1 1 1 -19 22 27 o 7.562965 3.737605  -4.835411      28.90952 1.880218      -106.5 0.000000       0.000000 -4.835411      28.90952 ?        ?        7.562965 3.737605 ?              ?        0.00 
1 1 1 -19 23 1  o 19.23551 2.216910  53.51339       11.69647 14.53517      25.0   55.94496       18.25683 51.82052       15.23329 19.20637 3.532401 18.65937 3.025567 0.5470028      4.651012 0.03 
1 1 1 -19 23 2  o 17.78986 2.361536  46.06015       11.44792 11.84037      -88.9  70.06135       19.15622 32.72655       14.27798 21.66765 3.265735 14.61909 3.534922 7.048560       4.812556 0.02 
1 1 1 -19 23 3  o 12.53172 3.574532  23.85949       13.12736 3.202035      58.8   37.79336       46.57945 22.65728       13.68195 16.77192 6.659989 12.25838 3.692153 4.513536       7.614949 0.00 
1 1 1 -19 23 4  o 29.56765 1.909716  124.6683       15.69160 21.38203      160.9  158.8886       23.60378 97.56760       21.00536 33.13449 2.569782 25.75932 2.973164 7.375172       3.929820 0.06 
1 1 1 -19 23 5  o 18.93926 1.645181  51.11155       8.619096 8.422688      158.7  1.872221       20.73603 61.39548       9.476522 9.811138 4.212366 20.76952 1.646561 -10.95838      4.522741 0.02 
1 1 1 -19 23 6  o 25.84455 1.365269  94.40565       9.823240 27.09702      -74.1  117.5215       23.61878 89.57076       10.80181 28.23778 3.041672 25.13068 1.545926 3.107103       3.411987 0.08 
1 1 1 -19 23 7  o 23.00692 2.642613  77.43209       16.67841 26.90291      42.1   68.05567       23.20836 87.44608       23.98443 20.90424 4.120295 23.98508 3.697823 -3.080847      5.536310 0.07 
1 1 1 -19 23 8  o 22.87990 1.533445  74.36134       9.745818 3.475337      179.1  37.65968       28.96984 79.04507       10.34901 15.51695 5.424978 23.58066 1.579958 -8.063703      5.650367 0.01 
1 1 1 -19 23 9  o 18.32658 1.706626  48.08010       8.637932 30.17779      155.0  72.09193       32.61075 46.26828       8.957895 20.60826 5.543527 17.94765 1.811188 2.660608       5.831903 0.07 
1 1 1 -19 23 10 o 25.66119 1.464368  93.47422       10.45517 25.43309      -16.5  74.25361       30.39758 96.05309       11.13450 21.02818 5.202772 25.99212 1.540173 -4.963949      5.425953 0.08 
1 1 1 -19 23 11 o 7.285543 2.480268  7.237097       6.040689 27.78054      -135.0 -15.57731      26.73736 8.464250       6.201021 9.272042 4.304333 7.717896 2.509975 1.554146       4.982696 0.02 
1 1 1 -19 23 12 o 11.81250 2.306627  20.86948       7.339326 16.20119      89.9   -8.311993      27.56283 23.09644       7.614224 9.900982 4.512668 12.45244 2.272269 -2.551459      5.052463 0.03 
1 1 1 -19 23 13 o 20.96270 1.954054  63.78329       11.31262 6.130785      -18.7  97.52940       47.95221 61.79444       11.64121 21.71709 6.972806 20.59186 2.050677 1.125229       7.268101 0.02 
1 1 1 -19 23 14 o 9.498098 2.589381  13.82181       7.058574 14.23794      179.5  -7.235642      26.74161 15.39880       7.318110 9.651364 4.416387 10.01033 2.595277 -0.3589678     5.122493 0.02 
1 1 1 -19 23 15 o 18.84482 1.739659  51.55933       9.056060 11.31441      -11.9  50.15349       28.08144 51.72251       9.567218 16.29814 5.343944 18.83243 1.841833 -2.534292      5.652441 0.04 
1 1 1 -19 23 16 o 17.00328 1.881115  42.48829       8.787055 12.05693      112.2  4.347103       26.75005 47.10168       9.303311 10.35305 4.604030 17.90866 1.887724 -7.555607      4.976002 0.04 
1 1 1 -19 23 17 o 14.76410 2.227377  32.98217       8.902194 0.2944493     138.0  24.80726       33.02018 33.62292       9.244493 12.58408 5.356880 14.87368 2.298644 -2.289600      5.829231 0.00 
1 1 1 -19 23 18 o 7.490654 3.225020  2.668606       12.21869 15.44220      15.1   -9.889967      22.22776 8.106762       14.62687 8.221449 3.852149 8.770320 3.638186 -0.5488710     5.298627 0.02 
1 1 1 -19 23 19 o 6.618283 2.656322  4.504922       7.489677 4.072971      101.8  -2.149154      20.67901 5.509595       8.035227 8.428472 3.866805 6.977708 2.767641 1.450764       4.755209 0.01 
1 1 1 -19 23 20 o 7.635781 2.905254  8.214572       8.572698 13.43569      -128.7 43.69439       36.35641 6.125765       8.821439 12.98706 5.576836 7.203809 2.885738 5.783247       6.279218 0.02 
1 1 1 -19 23 21 o 7.627084 3.143160  7.046420       10.81971 8.395320      78.5   13.35849       31.75503 6.217387       11.50833 10.14681 4.703668 7.593034 3.193924 2.553774       5.685564 0.01 
1 1 1 -19 23 22 o 10.74456 3.505017  22.18029       12.08738 5.336681      152.3  0.7262665      29.38518 26.54969       13.26125 8.944742 4.261241 11.60018 3.660344 -2.655437      5.617499 0.01 
1 1 1 -19 23 23 o 18.79557 2.246747  57.12991       11.56491 12.27171      -51.2  79.05490       13.84918 6.617180       21.02107 22.09310 2.276197 8.396900 3.869198 13.69620       4.489072 0.06 
1 1 1 -19 23 24 o 9.404508 4.198873  19.91838       22.47900 5.734385      70.6   0.000000       0.000000 19.91838       22.47900 ?        ?        9.404508 4.198873 ?              ?        0.01 
1 1 1 -19 23 25 o 8.731570 4.062719  16.02446       24.03204 4.758985      144.9  0.000000       0.000000 16.02446       24.03204 ?        ?        8.731570 4.062719 ?              ?        0.01 
1 1 1 -19 23 26 o 9.847866 4.509111  36.49475       27.93401 6.480671      -71.7  0.000000       0.000000 36.49475       27.93401 ?        ?        9.847866 4.509111 ?              ?        0.02 
1 1 1 -19 24 1  o 9.079734 3.114104  11.44132       9.526192 10.36472      2.4    14.07645       15.19643 9.735451       12.22680 10.46813 3.892450 9.144089 3.471855 1.324040       5.215836 0.01 
1 1 1 -19 24 2  f 18.42826 2.416975  49.81713       12.14454 9.353985      126.4  40.88466       17.79964 57.59716       16.61177 16.07421 3.983726 19.53627 3.150581 -3.462065      5.079000 0.02 
1 1 1 -19 24 3  o 14.31757 2.782716  30.83850       10.73028 20.49822      129.5  29.21920       18.14969 31.70863       13.30445 13.65765 4.278399 14.32845 3.378755 -0.6707973     5.451667 0.03 
1 1 1 -19 24 4  o 12.12597 2.143428  21.67425       6.996117 25.97537      -84.0  -6.078101      20.26530 25.42935       7.454419 8.765787 3.944455 13.17168 2.095786 -4.405890      4.466659 0.04 
1 1 1 -19 24 5  o 15.29508 1.737156  33.67859       7.292028 27.38550      -19.9  34.47335       20.07024 33.55772       7.826900 14.67440 4.482677 15.22939 1.879308 -0.5549984     4.860678 0.05 
1 1 1 -19 24 6  o 17.81167 1.829743  45.68749       8.976195 13.91581      74.9   20.09025       23.70538 49.97195       9.698361 12.45378 4.807609 18.61772 1.890688 -6.163938      5.166024 0.03 
1 1 1 -19 24 7  o 15.88231 1.759089  36.35590       7.675001 25.66297      136.5  8.795568       23.05523 39.79079       8.139235 10.86571 4.542264 16.61768 1.780824 -5.751967      4.878882 0.05 
1 1 1 -19 24 8  o 26.57630 1.405591  100.2687       10.39961 26.09618      -110.3 97.49979       27.28772 100.7392       11.24854 24.82725 4.075207 26.60303 1.519725 -1.775772      4.349354 0.09 
1 1 1 -19 24 9  o 8.471892 3.518480  4.607916       13.70260 12.30124      -32.0  30.09267       26.41344 -4.776210      16.02809 13.92050 5.139917 7.810586 3.511847 6.109919       6.225096 0.01 
1 1 1 -19 24 10 o 6.414238 2.396353  4.746210       5.772969 13.24820      -178.3 29.36789       24.86767 3.343701       5.935113 13.64612 4.995906 6.063964 2.386911 7.582152       5.536825 0.01 
1 1 1 -19 24 11 o 17.41171 1.706357  43.78389       8.194373 10.90053      30.3   65.98945       27.05388 41.54092       8.598275 19.43736 4.964622 16.90731 1.850414 2.530045       5.298255 0.03 
1 1 1 -19 24 12 o 21.16008 1.807149  64.89229       10.58155 10.59069      67.9   97.24200       28.05947 59.52901       11.42509 24.15280 4.316599 20.15308 2.057975 3.999718       4.782080 0.03 
1 1 1 -19 24 13 o 37.29958 1.429382  198.7243       14.86821 16.15785      144.2  0.000000       0.000000 198.7243       14.86821 ?        ?        37.29958 1.429382 ?              ?        0.10 
1 1 1 -19 24 14 o 20.30777 1.612107  59.64008       9.071748 19.02935      -28.0  47.66035       25.66723 61.35017       9.697650 15.89471 5.101249 20.55824 1.703663 -4.663528      5.378217 0.07 
1 1 1 -19 24 15 f 21.20303 1.668101  65.34357       9.802157 14.65500      -45.9  47.53293       39.68008 66.50108       10.11566 14.98966 6.079198 21.37094 1.708397 -6.381277      6.314687 0.06 
1 1 1 -19 24 16 o 5.907577 2.505224  1.369343       7.174844 6.629622      -164.0 -11.61014      24.28077 2.611103       7.510218 8.503250 3.997440 6.274033 2.605184 2.229218       4.771427 0.01 
1 1 1 -19 24 17 o 16.20417 1.924058  39.28681       8.540907 4.498693      28.0   29.91080       22.62498 40.84499       9.223342 12.46942 4.725483 16.45426 2.050701 -3.984841      5.151268 0.01 
1 1 1 -19 24 18 o 16.33599 1.959293  40.31511       8.764222 7.977516      76.1   -2.838479      21.95378 48.49638       9.558970 8.497732 3.929324 17.94778 1.936934 -9.450045      4.380787 0.03 
1 1 1 -19 24 19 o 5.492937 2.672125  -17.03129      13.07337 5.632799      -111.2 2.337497       33.73938 -20.45310      14.18124 9.835361 4.650584 5.553878 2.719294 4.281484       5.387253 0.01 
1 1 1 -19 24 20 o 13.06223 3.990564  34.44340       15.90499 5.129211      83.2   59.69785       32.52588 26.50691       18.23368 14.17009 5.584651 11.24330 4.246387 2.926787       7.015706 0.02 
1 1 1 -19 24 21 o 8.385362 3.264773  11.63343       11.00275 6.401802      -87.1  -8.125858      26.83972 15.62481       12.06295 8.174587 3.940848 9.234859 3.461164 -1.060271      5.244992 0.01 
1 1 1 -19 24 22 o 6.703143 2.999685  1.856285       11.54309 2.941174      45.4   -2.765275      25.61664 3.033773       12.93023 8.113121 3.895475 7.093711 3.174612 1.019410       5.025225 0.00 
1 1 1 -19 24 23 o 6.796279 3.280619  -9.206760      18.74544 5.763160      74.3   0.000000       0.000000 -9.206760      18.74544 ?        ?        6.796279 3.280619 ?              ?        0.01 
1 1 1 -19 24 24 o 7.389632 3.551422  -1.573991      21.40555 8.664141      -171.6 0.000000       0.000000 -1.573991      21.40555 ?        ?        7.389632 3.551422 ?              ?        0.01 
1 1 1 -19 24 25 o 9.822445 4.433122  33.97392       25.81693 2.972301      -137.1 0.000000       0.000000 33.97392       25.81693 ?        ?        9.822445 4.433122 ?              ?        0.01 
1 1 1 -19 25 1  o 10.46465 3.203236  16.66226       10.24164 9.323977      -85.7  21.38805       15.75742 13.20567       13.47636 11.84723 4.006176 9.968544 3.673022 1.878685       5.435121 0.01 
1 1 1 -19 25 2  o 16.71097 2.413982  41.37912       10.94432 18.36876      -168.8 32.64646       16.96042 47.60974       14.32613 14.22029 4.065239 17.69004 3.006064 -3.469755      5.055946 0.04 
1 1 1 -19 25 3  o 21.73403 1.489154  67.36581       8.987906 6.988063      -40.0  44.88194       19.34351 73.55657       10.15014 16.58599 4.177248 22.67587 1.612652 -6.089886      4.477728 0.02 
1 1 1 -19 25 4  o 14.71985 1.834291  31.47318       7.380434 4.146352      31.7   13.16073       19.14810 34.66845       7.998449 10.74478 4.268995 15.44041 1.893717 -4.695629      4.670169 0.01 
1 1 1 -19 25 5  o 14.97529 1.771816  32.49933       7.269753 8.454365      64.5   42.91141       21.75662 31.19072       7.713074 15.96946 4.616514 14.61608 1.936393 1.353376       5.006178 0.02 
1 1 1 -19 25 6  o 4.942441 2.079154  0.6773759      4.877456 15.27984      -179.7 64.12840       40.94500 -0.2359597     4.912434 18.22042 6.443019 4.735686 2.041941 13.48474       6.758847 0.01 
1 1 1 -19 25 7  f 8.525530 2.465458  10.93324       6.204234 6.611736      -137.5 -2.160748      22.95415 11.96523       6.444086 9.496030 4.241151 8.891442 2.493670 0.6045876      4.919935 0.01 
1 1 1 -19 25 8  o 20.99562 1.533681  63.16168       8.934469 6.663706      -90.7  60.06132       25.66783 63.58910       9.530459 18.53499 4.887640 21.03138 1.634772 -2.496389      5.153785 0.02 
1 1 1 -19 25 9  o 25.81985 1.430027  95.16644       10.27565 15.57523      43.6   85.06538       26.66273 96.92844       11.13587 22.51590 4.396225 26.01476 1.538999 -3.498867      4.657823 0.06 
1 1 1 -19 25 10 o 15.07550 5.130479  40.93700       25.84639 9.525283      -15.2  40.93700       25.84639 0.000000       0.000000 15.07550 5.130479 ?        ?        ?              ?        0.02 
1 1 1 -19 25 11 o 18.74503 1.687947  50.92939       8.745481 20.48501      151.5  39.11747       25.86012 52.45475       9.293027 14.65859 5.125500 18.99127 1.771877 -4.332677      5.423126 0.06 
1 1 1 -19 25 12 o 9.208424 2.616048  13.15173       7.045276 13.33687      -33.9  -12.11418      24.33905 15.46235       7.360382 8.672297 4.052840 9.956905 2.613348 -1.284609      4.822354 0.02 
1 1 1 -19 25 13 o 10.94450 2.435776  18.58087       7.256262 4.976677      67.2   -19.37477      21.94053 23.24225       7.688938 7.651354 3.655298 12.32345 2.318238 -4.672101      4.328445 0.01 
1 1 1 -19 25 14 o 14.09997 2.108876  29.98735       8.052896 4.756883      119.9  39.14926       28.20485 29.17420       8.402661 13.99108 5.281971 13.83554 2.251066 0.1555367      5.741648 0.01 
1 1 1 -19 25 15 o 11.80285 2.419627  21.82791       7.710769 13.45035      -110.5 8.088908       21.86585 23.77905       8.240122 9.710796 4.246192 12.29853 2.483748 -2.587734      4.919263 0.03 
1 1 1 -19 25 16 o 4.894795 2.242498  -3.521311      6.922228 3.809196      82.0   -23.96699      36.74254 -2.768909      7.048446 9.205062 4.478340 5.060762 2.296965 4.144300       5.033048 0.00 
1 1 1 -19 25 17 o 6.151557 2.550539  3.010599       7.183474 0.7549111     55.1   9.488932       20.07208 2.058963       7.693011 9.326518 4.073438 6.100620 2.590883 3.225898       4.827585 0.00 
1 1 1 -19 25 18 o 6.219267 2.649846  2.366511       8.092472 9.468452      -64.2  -20.43400      28.40743 4.380232       8.442271 8.037697 3.916531 6.701311 2.770487 1.336386       4.797376 0.01 
1 1 1 -19 25 19 o 9.856463 3.767241  18.18948       14.45618 9.442878      -65.3  22.59199       27.50711 16.50953       16.99194 10.55816 4.683466 9.625431 3.949857 0.9327316      6.126681 0.02 
1 1 1 -19 25 20 o 11.55403 3.418007  25.72009       11.80718 13.44103      118.7  -11.08401      26.59909 34.75165       13.17649 7.928712 3.846501 13.45807 3.479055 -5.529358      5.186463 0.04 
1 1 1 -19 25 21 o 5.558607 2.682373  -11.37640      12.50904 4.052820      99.7   -13.89894      23.88721 -10.42325      14.68334 7.309972 3.568404 6.109469 2.937522 1.200503       4.621963 0.00 
1 1 1 -19 25 22 o 11.63801 4.314508  35.32982       18.64459 3.589369      -11.8  0.000000       0.000000 35.32982       18.64459 ?        ?        11.63801 4.314508 ?              ?        0.01 
1 1 1 -19 25 23 o 6.879587 3.340782  -7.734366      20.19374 5.260258      -179.4 0.000000       0.000000 -7.734366      20.19374 ?        ?        6.879587 3.340782 ?              ?        0.01 
1 1 1 -19 25 24 f 9.935903 4.351512  32.57982       23.04436 1.268001      -31.0  0.000000       0.000000 32.57982       23.04436 ?        ?        9.935903 4.351512 ?              ?        0.00 
1 1 1 -19 26 1  o 22.33234 1.951575  72.56781       12.05450 11.75185      -5.1   68.96135       18.09538 75.44516       16.16307 21.10897 3.165750 22.42134 2.630134 -1.312365      4.115772 0.03 
1 1 1 -19 26 2  o 8.876082 3.491845  8.750834       12.69553 13.77103      -119.5 0.8060432      14.89899 29.81073       24.25736 8.110789 3.526439 13.48789 4.934822 -5.377101      6.065331 0.01 
1 1 1 -19 26 3  o 17.03332 1.752708  42.05811       8.222119 27.41775      20.7   60.88187       20.83020 38.58400       8.948749 19.27340 3.999485 16.21146 2.019398 3.061937       4.480385 0.06 
1 1 1 -19 26 4  o 26.57416 1.385504  100.6592       10.25122 15.45961      136.1  89.43050       20.92319 104.2061       11.75931 24.04391 3.193568 26.96483 1.567654 -2.920927      3.557585 0.06 
1 1 1 -19 26 5  o 23.03910 1.494750  76.02127       9.569614 8.614085      -143.8 74.21921       21.28165 76.47800       10.71389 21.51935 3.671311 23.03619 1.676127 -1.516840      4.035830 0.03 
1 1 1 -19 26 6  o 12.10479 2.168147  21.97152       7.063283 10.64021      -46.2  -0.6382776     20.49899 25.01755       7.524044 9.067135 4.031369 12.93944 2.157156 -3.872300      4.572227 0.02 
1 1 1 -19 26 7  o 9.583332 2.388786  14.08196       6.373113 16.27464      48.4   10.15144       21.06900 14.47782       6.686346 10.34074 4.333838 9.701686 2.462845 0.6390533      4.984753 0.02 
1 1 1 -19 26 8  o 16.63863 1.818751  40.46815       8.317219 7.428697      -178.0 95.33322       39.53398 37.92735       8.507626 21.41372 6.232706 16.05545 1.935605 5.358269       6.526346 0.02 
1 1 1 -19 26 9  o 7.981507 2.659328  9.357496       6.945414 3.745204      -93.7  14.44086       21.19818 8.746176       7.351185 10.78957 4.417861 7.850419 2.733552 2.939149       5.195171 0.00 
1 1 1 -19 26 10 o 10.90750 2.409786  18.38312       7.147654 9.789907      124.0  26.72362       21.60347 17.35789       7.574227 12.50178 4.642474 10.53230 2.591866 1.969480       5.316985 0.02 
1 1 1 -19 26 11 o 20.04984 1.629607  58.44442       9.049974 4.796004      -45.9  8.757909       22.18324 68.36516       9.912373 10.04929 4.336163 21.68437 1.648491 -11.63508      4.638947 0.02 
1 1 1 -19 26 12 o 9.663423 3.519887  14.41603       12.32109 9.301970      -85.4  -11.79120      20.37504 29.52427       15.47017 7.771778 3.656153 12.92635 3.932985 -5.154569      5.369900 0.02 
1 1 1 -19 26 13 o 11.44288 2.445470  20.59928       7.581034 2.793676      -20.2  9.945273       20.00492 22.38586       8.192048 9.691296 4.148705 11.89108 2.542811 -2.199786      4.865968 0.01 
1 1 1 -19 26 14 o 6.180113 2.523977  3.294373       6.896977 11.88536      144.0  -2.054316      19.98559 4.017476       7.348413 8.330090 3.814105 6.471216 2.619147 1.858874       4.626806 0.01 
1 1 1 -19 26 15 o 25.75690 1.489983  96.86926       10.67648 24.01045      -131.6 56.15102       22.61423 108.5481       12.11120 16.45659 4.690804 27.17906 1.602036 -10.72247      4.956830 0.13 
1 1 1 -19 26 16 o 13.23106 2.309027  27.71632       8.225286 12.08680      9.1    3.140316       18.98882 33.39261       9.125875 8.421131 3.801194 14.53605 2.325420 -6.114914      4.456080 0.03 
1 1 1 -19 26 17 o 5.696347 2.528456  -0.3633865     8.030044 4.792465      -159.9 -4.023780      27.12134 -0.1167587E-01 8.406981 8.686110 4.125404 5.866935 2.596521 2.819174       4.874514 0.01 
1 1 1 -19 26 18 o 14.94957 2.795156  38.03749       11.24559 1.600121      -14.3  81.67873       28.54022 30.01661       12.23544 17.74405 5.329885 12.65835 3.391441 5.085698       6.317400 0.01 
1 1 1 -19 26 19 o 15.83733 2.759469  43.14285       11.76653 4.315228      54.5   56.16487       26.65614 39.99145       13.11325 13.79028 5.149862 14.65406 3.284348 -0.8637886     6.108029 0.02 
1 1 1 -19 26 20 o 6.694060 2.966951  2.793328       11.01653 3.224939      -68.3  -21.61803      27.85605 7.319265       11.99438 7.361780 3.643738 7.507277 3.213061 -0.1454973     4.858044 0.00 
1 1 1 -19 26 21 o 10.09448 4.009683  24.94094       16.88872 3.793434      130.6  0.000000       0.000000 24.94094       16.88872 ?        ?        10.09448 4.009683 ?              ?        0.01 
1 1 1 -19 26 22 o 7.865487 3.584962  9.050163       17.39558 1.321749      -21.2  0.000000       0.000000 9.050163       17.39558 ?        ?        7.865487 3.584962 ?              ?        0.00 
1 1 1 -19 27 1  o 13.31133 2.251343  26.75144       8.074639 6.306127      -85.5  15.50120       19.37934 29.11488       8.882392 10.75482 4.287572 13.84097 2.382912 -3.086155      4.905257 0.01 
1 1 1 -19 27 2  o 18.89984 1.650034  51.77932       8.625605 3.484194      119.8  61.60834       17.87597 48.79629       9.847906 19.59281 3.388146 18.20564 1.967308 1.387173       3.917886 0.01 
1 1 1 -19 27 3  o 15.83265 1.932094  36.96429       8.369765 6.355223      2.7    31.37784       17.53868 38.61171       9.524245 13.47515 4.203459 16.07689 2.176229 -2.601743      4.733397 0.01 
1 1 1 -19 27 4  o 17.31299 1.786939  43.82584       8.519515 11.75138      97.4   55.60268       18.46597 40.64121       9.602574 18.30398 3.737444 16.51315 2.130990 1.790827       4.302279 0.03 
1 1 1 -19 27 5  o 9.079556 2.543078  12.79079       6.706639 5.280498      70.7   28.13943       17.67573 10.20953       7.248682 12.76543 4.242102 8.260328 2.715430 4.505099       5.036764 0.01 
1 1 1 -19 27 6  o 8.231282 2.505574  10.35420       6.277689 13.72649      -80.4  31.96719       17.92295 7.331898       6.702260 13.46649 4.256132 7.307043 2.604453 6.159446       4.989773 0.02 
1 1 1 -19 27 7  o 6.539597 2.497434  4.966595       6.349817 14.54216      121.1  34.53213       18.34216 0.9408323      6.768333 13.88873 4.293198 5.699855 2.425784 8.188871       4.931123 0.01 
1 1 1 -19 27 8  o 20.89796 1.570520  63.34924       9.102680 4.069540      -121.7 46.28533       20.72976 67.42545       10.13173 15.83875 4.483252 21.49567 1.700880 -5.656920      4.795054 0.01 
1 1 1 -19 27 9  o 22.38488 1.644705  73.03893       10.21436 3.477664      4.5    45.79509       38.54729 75.09634       10.59303 14.38048 5.930159 22.67688 1.683979 -8.296397      6.164622 0.01 
1 1 1 -19 27 10 o 15.24578 1.957144  34.80465       8.144435 14.12011      -146.1 20.45310       24.29003 36.62251       8.644873 11.35206 4.696879 15.60518 2.030937 -4.253123      5.117165 0.04 
1 1 1 -19 27 11 o 15.05085 1.918997  33.97201       7.886220 5.744738      107.9  5.528640       24.48021 37.26563       8.330311 9.694263 4.350977 15.76551 1.931524 -6.071249      4.760440 0.02 
1 1 1 -19 27 12 o 13.57129 2.244172  28.54951       8.212046 8.214385      98.5   -15.47032      20.05062 37.42186       9.001666 7.274050 3.480276 15.65466 2.111931 -8.380608      4.070942 0.02 
1 1 1 -19 27 13 o 16.88443 2.499866  45.18014       11.43688 13.79026      -23.0  10.44648       21.55276 58.79408       13.49334 9.599352 4.206109 19.22257 2.577334 -9.623222      4.932950 0.05 
1 1 1 -19 27 14 o 14.91882 2.189852  34.66285       8.856142 14.33011      -61.4  26.43318       18.53278 37.09826       10.08174 11.48704 4.293185 15.25551 2.448150 -3.768472      4.942153 0.05 
1 1 1 -19 27 15 o 6.442312 2.638558  4.170952       7.564051 8.108012      137.5  22.29535       17.77891 0.1652117      8.358238 10.66719 4.150947 5.893932 2.599587 4.773258       4.897777 0.01 
1 1 1 -19 27 16 o 5.858521 2.645739  -1.346933      9.212174 7.491875      29.5   -5.797910      25.18060 -0.6591516     9.898367 8.241616 3.931384 6.140003 2.760327 2.101614       4.803664 0.01 
1 1 1 -19 27 17 o 4.336962 2.136873  -15.82547      9.206945 9.072999      -160.8 -29.84892      23.68635 -13.32956      9.992742 6.701581 3.324514 4.775274 2.325965 1.926307       4.057401 0.01 
1 1 1 -19 27 18 o 7.851057 3.161861  9.763971       10.65042 5.476809      -111.3 -13.69651      24.53787 15.20962       11.82206 7.434827 3.626577 8.975854 3.412516 -1.541027      4.979692 0.01 
1 1 1 -19 27 19 o 6.908562 3.025374  4.406406       11.13655 4.323065      131.3  0.000000       0.000000 4.406406       11.13655 ?        ?        6.908562 3.025374 ?              ?        0.01 
1 1 1 -19 27 20 f 11.14454 4.158557  32.36975       17.37485 1.845761      24.7   0.000000       0.000000 32.36975       17.37485 ?        ?        11.14454 4.158557 ?              ?        0.01 
1 1 1 -19 27 21 o 8.759806 3.797665  17.52550       17.17671 9.505503      -3.5   0.000000       0.000000 17.52550       17.17671 ?        ?        8.759806 3.797665 ?              ?        0.02 
1 1 1 -19 28 1  o 26.87288 1.687051  105.0597       12.60249 5.523196      1.1    37.83155       28.57322 121.2964       14.04211 13.89960 5.300298 28.83789 1.751096 -14.93829      5.582069 0.02 
1 1 1 -19 28 2  o 23.03093 1.651757  77.16341       10.55784 24.59139      171.6  52.91910       18.44559 88.97632       12.87556 17.55036 3.866372 24.59235 1.888387 -7.041988      4.302886 0.08 
1 1 1 -19 28 3  f 14.64260 2.232425  32.56621       8.844402 21.85672      -4.0   -0.3157353     16.36690 46.12862       10.51129 8.045472 3.588085 17.48970 2.199649 -9.444232      4.208659 0.05 
1 1 1 -19 28 4  o 16.01938 1.991251  38.32576       8.720332 9.903445      169.9  8.014726       16.65071 49.78180       10.23646 9.111760 3.837800 18.25416 2.042088 -9.142404      4.347279 0.02 
1 1 1 -19 28 5  o 10.98094 4.132071  19.94060       17.22959 11.11093      -99.0  19.94060       17.22959 0.000000       0.000000 10.98094 4.132071 ?        ?        ?              ?        0.02 
1 1 1 -19 28 6  o 29.18991 1.428703  122.9679       11.61621 14.44852      178.8  48.86734       20.94895 155.8673       13.95871 16.05042 4.494223 32.79709 1.527544 -16.74667      4.746728 0.07 
1 1 1 -19 28 7  o 19.92813 1.701682  58.36829       9.383919 19.94084      -5.4   28.78967       18.64901 68.39662       10.85878 12.42571 4.352037 21.50463 1.824539 -9.078921      4.719022 0.07 
1 1 1 -19 28 8  o 15.67779 2.022933  37.12135       8.654566 12.77471      140.0  13.81059       18.77034 43.41500       9.753158 9.974402 4.128061 16.91766 2.109133 -6.943254      4.635659 0.04 
1 1 1 -19 28 9  o 9.349442 2.737681  14.21407       7.607362 12.07466      -124.5 26.02948       21.65614 12.55084       8.125175 11.73124 4.576625 8.834727 2.873118 2.896508       5.403731 0.02 
1 1 1 -19 28 10 o 8.460470 2.713414  11.46711       7.262938 22.73256      22.5   1.373690       17.32662 13.61868       7.999675 8.149361 3.658799 9.116808 2.838079 -0.9674473     4.630497 0.04 
1 1 1 -19 28 11 o 8.703471 2.884794  12.35111       8.175520 10.52966      -112.9 6.040444       28.75497 12.90610       8.527444 9.823294 4.526054 8.865878 2.946476 0.9574156      5.400638 0.02 
1 1 1 -19 28 12 o 5.854603 2.533157  1.052230       7.612031 2.088638      -46.6  3.602097       17.21709 0.4327065      8.486520 8.227042 3.673835 6.006980 2.635482 2.220062       4.521375 0.00 
1 1 1 -19 28 13 o 7.092580 2.785466  6.617919       8.066685 1.118741      -169.3 0.5744141      17.17147 8.329322       9.137743 7.807673 3.559838 7.644994 2.975600 0.1626787      4.639681 0.00 
1 1 1 -19 28 14 o 10.16424 2.880513  18.02623       8.552289 7.297566      4.5    -7.941997      17.37563 26.32868       9.824775 7.005289 3.319795 12.32041 2.902306 -5.315121      4.409582 0.02 
1 1 1 -19 28 15 o 16.34335 3.459951  49.92076       15.30580 15.02810      123.5  42.07113       28.18195 53.20480       18.22848 12.11807 5.040442 16.04081 4.063426 -3.922742      6.474372 0.06 
1 1 1 -19 28 16 o 14.91080 2.909433  39.15379       11.68518 11.81173      -123.1 54.63709       28.54700 36.03737       12.80729 13.18069 5.220261 13.78334 3.357319 -0.6026497     6.206667 0.05 
1 1 1 -19 28 17 o 12.13863 3.288195  28.53843       11.42544 6.093264      61.1   44.84023       27.82614 25.23274       12.53044 11.77924 4.961289 11.04024 3.566202 0.7390041      6.110007 0.02 
1 1 1 -19 28 18 o 7.805988 3.287381  9.888516       12.21451 6.001679      46.2   0.000000       0.000000 9.888516       12.21451 ?        ?        7.805988 3.287381 ?              ?        0.01 
1 1 1 -19 28 19 o 7.119401 3.284485  2.832115       15.21281 7.194703      -110.2 0.000000       0.000000 2.832115       15.21281 ?        ?        7.119401 3.284485 ?              ?        0.01 
1 1 1 -19 29 1  o 14.56794 2.447737  33.06309       9.609677 1.299062      -134.9 -9.710635      16.53354 54.88474       11.80921 7.065598 3.314320 18.96214 2.274396 -11.89655      4.019651 0.00 
1 1 1 -19 29 2  o 13.37466 2.628026  28.45053       9.469861 4.066698      150.6  10.96251       16.82297 36.56237       11.45756 9.407707 3.902103 15.07257 2.824542 -5.664858      4.817099 0.01 
1 1 1 -19 29 3  o 22.53587 1.923863  75.72961       11.99748 7.096885      138.2  68.13881       27.70849 77.48109       13.30984 17.87160 5.222529 22.63899 2.129288 -4.767389      5.639918 0.03 
1 1 1 -19 29 4  o 7.844220 3.523065  -0.1129179     16.08087 14.69315      -34.6  -0.1129179     16.08087 0.000000       0.000000 7.844220 3.523065 ?        ?        ?              ?        0.02 
1 1 1 -19 29 5  o 8.130490 2.888133  10.02865       8.235276 0.9226009     -147.5 -4.928430      16.47504 15.01072       9.508414 7.406978 3.417469 9.530527 3.108676 -2.123549      4.619844 0.00 
1 1 1 -19 29 6  o 15.31257 2.173017  36.05519       9.035789 6.474469      -76.3  37.10166       17.06031 35.64719       10.65260 13.96675 4.102519 14.90481 2.655483 -0.9380579     4.886947 0.02 
1 1 1 -19 29 7  o 16.68846 3.204700  47.22256       14.39916 10.53984      54.0   42.76089       17.89365 55.42008       24.25443 14.91050 4.145715 15.98968 4.935869 -1.079177      6.445910 0.04 
1 1 1 -19 29 8  o 15.62837 2.296152  38.19914       9.727224 5.599274      85.9   5.740618       22.38261 45.75690       10.80048 9.170722 4.134381 17.10646 2.319514 -7.935737      4.740596 0.02 
1 1 1 -19 29 9  o 9.145109 2.843441  13.99691       8.032598 10.19716      -98.0  -1.685564      16.53117 18.84405       9.190499 7.571707 3.467610 10.47741 2.991644 -2.905707      4.579765 0.02 
1 1 1 -19 29 10 o 6.901467 2.742050  5.858460       7.900065 8.752223      83.6   -15.94602      17.30825 11.59642       8.878896 6.520555 3.148715 8.428817 2.998380 -1.908262      4.347952 0.01 
1 1 1 -19 29 11 o 11.01869 2.740865  20.59684       8.402968 7.738442      67.7   2.936946       17.67494 25.75397       9.551427 8.076948 3.654522 12.28224 2.840114 -4.205290      4.628366 0.02 
1 1 1 -19 29 12 o 8.651374 2.941382  12.82977       8.495195 6.614314      15.3   30.44816       18.21120 7.929609       9.604184 11.76625 4.280282 7.547405 3.015208 4.218846       5.235675 0.01 
1 1 1 -19 29 13 f 18.57197 2.375540  55.85516       12.04442 14.54154      -94.9  102.3610       28.55448 45.79010       13.28399 20.92904 4.959670 16.09842 3.065408 4.830614       5.830528 0.06 
1 1 1 -19 29 14 o 9.777721 2.911311  17.20640       8.543828 8.722659      152.2  34.93899       17.97805 12.03311       9.710462 12.24698 4.274175 8.330679 3.108808 3.916304       5.285192 0.02 
1 1 1 -19 29 15 o 6.512856 2.872780  2.513072       10.20905 4.064051      93.8   -25.30379      25.12874 8.012023       11.17266 6.931572 3.436101 7.542760 3.158212 -0.6111884     4.667022 0.01 
1 1 1 -19 29 16 f 7.807658 3.224588  10.00352       11.42077 4.094069      -66.1  0.000000       0.000000 10.00352       11.42077 ?        ?        7.807658 3.224588 ?              ?        0.01 
1 1 1 -19 29 17 o 7.210894 3.299232  3.557808       14.91757 10.25037      84.6   0.000000       0.000000 3.557808       14.91757 ?        ?        7.210894 3.299232 ?              ?        0.02 
1 1 1 -19 29 18 o 8.037040 3.508211  11.57481       14.86951 6.137635      -153.1 0.000000       0.000000 11.57481       14.86951 ?        ?        8.037040 3.508211 ?              ?        0.01 
1 1 1 -19 30 1  o 19.73101 2.343992  60.42131       12.66938 7.987896      -91.4  53.79622       18.25162 66.58215       17.60052 17.17547 3.893637 19.83153 3.291945 -2.656057      5.098756 0.03 
1 1 1 -19 30 2  o 14.14055 2.656332  32.26630       10.10921 22.92987      105.9  21.25872       17.05497 38.22853       12.55191 10.83303 4.103363 15.08629 3.082195 -4.253254      5.132009 0.05 
1 1 1 -19 30 3  o 9.788735 2.937393  16.06080       8.671721 19.85211      -77.3  16.58229       16.81959 15.87200       10.12051 10.02547 3.995184 9.678840 3.209709 0.3466311      5.124815 0.03 
1 1 1 -19 30 4  o 13.48935 2.786221  29.97604       10.15292 3.279910      144.6  38.11801       27.73670 28.71630       10.91012 12.84218 5.126208 12.99521 3.056502 -0.1530333     5.968267 0.01 
1 1 1 -19 30 5  f 7.079329 2.836659  5.878309       8.526365 3.125171      18.9   -4.866433      16.89514 9.549956       9.876298 7.367683 3.420727 8.095973 3.108925 -0.7282896     4.622422 0.00 
1 1 1 -19 30 6  o 5.909298 2.631941  -0.6959758     8.776377 4.811547      108.3  -28.93226      20.82167 5.404416       9.678112 6.518872 3.212230 7.187198 2.968372 -0.6683259     4.373746 0.00 
1 1 1 -19 30 7  o 11.77654 2.789397  23.35835       9.035608 8.934754      -94.3  30.67101       17.46079 20.68396       10.55937 12.20406 4.214859 10.76999 3.243520 1.434074       5.318408 0.02 
1 1 1 -19 30 8  o 8.388587 3.706744  6.284281       17.06892 10.79505      54.0   6.284281       17.06892 0.000000       0.000000 8.388587 3.706744 ?        ?        ?              ?        0.02 
1 1 1 -19 30 9  o 9.333241 2.976514  15.18945       8.749049 9.561447      -171.8 -16.14832      18.16073 24.66081       9.984021 6.603302 3.197526 11.84589 3.010774 -5.242587      4.391917 0.02 
1 1 1 -19 30 10 o 5.615234 2.492968  -0.1693875     7.810253 10.16935      -78.1  1.931718       17.03097 -0.7289393     8.788923 7.778042 3.545910 5.814279 2.608500 1.963763       4.402017 0.01 
1 1 1 -19 30 11 o 5.306949 2.478068  -4.927186      9.068828 10.87266      122.7  -23.40567      17.70884 1.641549       10.55839 6.003831 2.959198 6.560216 2.906272 -0.5563855     4.147683 0.01 
1 1 1 -19 30 12 o 7.986906 2.916636  10.85888       8.467528 4.714756      -74.0  26.23643       17.72635 6.312712       9.638251 10.70907 4.151039 7.101530 2.950251 3.607537       5.092652 0.01 
1 1 1 -19 30 13 o 13.70469 2.991544  34.12236       11.13227 7.341461      -176.7 30.60057       18.26394 36.20420       14.04226 11.17577 4.243278 13.25976 3.667182 -2.083994      5.608354 0.03 
1 1 1 -19 30 14 o 7.474710 3.199208  7.535278       11.89176 5.336714      54.6   0.000000       0.000000 7.535278       11.89176 ?        ?        7.474710 3.199208 ?              ?        0.01 
1 1 1 -19 30 15 o 10.11610 3.512738  21.85053       12.13509 2.928529      19.5   0.000000       0.000000 21.85053       12.13509 ?        ?        10.11610 3.512738 ?              ?        0.01 
1 1 1 -19 31 2  o 6.231654 2.692045  1.614386       8.569955 2.050886      71.1   -0.5884702     15.98251 2.503341       10.15294 7.576548 3.446667 6.780612 2.929672 0.7959366      4.523549 0.00 
1 1 1 -19 31 3  o 11.44712 2.960745  22.53955       9.539517 7.647937      -43.0  9.726718       17.16395 28.26649       11.47509 8.887127 3.824252 12.63003 3.237245 -3.742899      5.010455 0.02 
1 1 1 -19 31 4  o 8.158669 3.059164  10.41439       9.425731 6.172261      -125.0 14.66665       23.28942 9.581433       10.30765 9.849648 4.342035 8.062185 3.153896 1.787462       5.366593 0.01 
1 1 1 -19 31 5  o 7.674476 2.927870  8.783720       8.721538 2.381368      91.1   24.14981       17.44928 3.666545       10.06957 10.88726 4.144300 6.881036 2.944485 4.006227       5.083819 0.00 
1 1 1 -19 31 6  o 10.20601 3.178504  18.81901       10.03272 11.37012      162.9  -0.4304509     27.19880 21.85063       10.79388 8.800003 4.165345 10.91162 3.277806 -2.111620      5.300387 0.02 
1 1 1 -19 31 7  o 6.463717 2.729124  3.614322       8.453238 7.453097      10.2   -0.9659687     17.84522 4.939431       9.598453 7.624229 3.531437 6.948122 2.919416 0.6761069      4.581925 0.01 
1 1 1 -19 31 8  o 7.373114 2.899885  7.886211       8.754107 5.945912      -106.9 8.821264       18.26380 7.607316       9.974563 8.571605 3.808481 7.475232 3.041919 1.096373       4.874198 0.01 
1 1 1 -19 31 9  o 5.341908 2.459565  -3.095309      8.470868 7.186838      121.0  -15.14908      17.52220 0.5809758      9.676796 6.415965 3.114789 6.187938 2.759362 0.2280269      4.161248 0.01 
1 1 1 -19 31 10 o 9.682058 3.678878  18.93461       13.73473 8.508186      -38.6  20.88147       18.21099 16.36630       20.91652 9.861508 4.072256 9.335208 4.115088 0.5263004      5.789406 0.02 
1 1 1 -19 31 11 o 8.502915 3.022564  13.10050       9.021205 2.074984      -151.6 31.96871       24.02126 10.00240       9.733694 10.81717 4.585441 7.793626 3.060078 3.023543       5.512744 0.00 
1 1 1 -19 31 12 o 8.904382 3.251855  15.25587       10.52599 7.591620      -79.4  36.88483       18.90922 5.544425       12.67061 11.99532 4.361846 7.296877 3.210210 4.698440       5.415824 0.02 
1 1 1 -18 0  1  o 169.7551 2.915331  4033.496       138.1760 14.78584      180.0  4033.496       138.1760 4033.496       138.1760 169.7551 2.915331 169.7551 2.915331 0.000000       0.000000 0.08 
1 1 1 -18 0  2  o 84.28951 2.027320  994.7427       47.68029 56.17096      180.0  994.7427       47.68029 994.7427       47.68029 84.28951 2.027320 84.28951 2.027320 0.000000       0.000000 0.14 
1 1 1 -18 0  3  o 170.3739 2.902978  4062.981       138.0935 13.61636      0.0    4062.981       138.0935 4062.981       138.0935 170.3739 2.902978 170.3739 2.902978 0.000000       0.000000 0.07 
1 1 1 -18 0  4  o 93.37841 3.018554  1223.367       78.56446 50.33179      0.0    1223.367       78.56446 1223.367       78.56446 93.37841 3.018554 93.37841 3.018554 0.000000       0.000000 0.15 
1 1 1 -18 0  5  o 49.22181 1.856970  340.0534       25.45456 74.16322      0.0    340.0534       25.45456 340.0534       25.45456 49.22181 1.856970 49.22181 1.856970 0.000000       0.000000 0.12 
1 1 1 -18 0  6  o 65.45941 1.848089  600.3032       33.73824 26.15975      0.0    600.3032       33.73824 600.3032       33.73824 65.45941 1.848089 65.45941 1.848089 0.000000       0.000000 0.06 
1 1 1 -18 0  7  o 96.22829 2.047344  1296.116       54.98706 22.67981      180.0  1296.116       54.98706 1296.116       54.98706 96.22829 2.047344 96.22829 2.047344 0.000000       0.000000 0.08 
1 1 1 -18 0  8  o 81.82882 2.664305  939.3913       60.76532 52.36259      180.0  939.3913       60.76532 939.3913       60.76532 81.82882 2.664305 81.82882 2.664305 0.000000       0.000000 0.16 
1 1 1 -18 0  9  o 157.5543 2.700522  3474.914       118.7958 8.341851      0.0    3474.914       118.7958 3474.914       118.7958 157.5543 2.700522 157.5543 2.700522 0.000000       0.000000 0.05 
1 1 1 -18 0  10 o 175.7496 2.923947  4324.955       143.4840 32.42524      0.0    4324.955       143.4840 4324.955       143.4840 175.7496 2.923947 175.7496 2.923947 0.000000       0.000000 0.23 
1 1 1 -18 0  11 o 203.6284 3.279341  5808.574       186.4584 109.9584      0.0    5808.574       186.4584 5808.574       186.4584 203.6284 3.279341 203.6284 3.279341 0.000000       0.000000 0.73 
1 1 1 -18 0  12 o 72.27976 1.832605  731.7148       36.95432 14.81321      0.0    731.7148       36.95432 731.7148       36.95432 72.27976 1.832605 72.27976 1.832605 0.000000       0.000000 0.05 
1 1 1 -18 0  13 o 134.8934 2.423225  2547.636       91.25972 64.93783      180.0  2547.636       91.25972 2547.636       91.25972 134.8934 2.423225 134.8934 2.423225 0.000000       0.000000 0.39 
1 1 1 -18 0  14 o 16.22800 3.281476  41.06219       13.17834 5.235484      180.0  41.06219       13.17834 41.06219       13.17834 16.22800 3.281476 16.22800 3.281476 0.000000       0.000000 0.00 
1 1 1 -18 0  15 o 87.95277 1.961732  1083.325       48.15173 2.628741      180.0  1083.325       48.15173 1083.325       48.15173 87.95277 1.961732 87.95277 1.961732 0.000000       0.000000 0.01 
1 1 1 -18 0  16 o 52.02291 1.786532  379.7493       25.89717 88.73478      0.0    379.7493       25.89717 379.7493       25.89717 52.02291 1.786532 52.02291 1.786532 0.000000       0.000000 0.21 
1 1 1 -18 0  17 o 51.18065 2.527213  369.3398       35.93564 7.236822      180.0  369.3398       35.93564 369.3398       35.93564 51.18065 2.527213 51.18065 2.527213 0.000000       0.000000 0.02 
1 1 1 -18 0  18 o 8.021988 4.285964  12.96114       13.10002 8.819616      180.0  12.96114       13.10002 12.96114       13.10002 8.021988 4.285964 8.021988 4.285964 0.000000       0.000000 0.00 
1 1 1 -18 0  19 o 43.72340 2.792765  271.1802       33.79287 37.92306      180.0  271.1802       33.79287 271.1802       33.79287 43.72340 2.792765 43.72340 2.792765 0.000000       0.000000 0.08 
1 1 1 -18 0  20 o 51.77198 1.936004  376.6893       27.91445 0.6982970     0.0    376.6893       27.91445 376.6893       27.91445 51.77198 1.936004 51.77198 1.936004 0.000000       0.000000 0.00 
1 1 1 -18 0  21 o 51.39674 1.533311  370.5003       21.97356 8.348062      0.0    370.5003       21.97356 370.5003       21.97356 51.39674 1.533311 51.39674 1.533311 0.000000       0.000000 0.02 
1 1 1 -18 0  22 f 85.03458 1.930432  1014.346       45.80946 22.24891      180.0  1014.346       45.80946 1014.346       45.80946 85.03458 1.930432 85.03458 1.930432 0.000000       0.000000 0.12 
1 1 1 -18 0  23 o 35.70892 1.694875  179.7883       16.82213 23.48277      180.0  179.7883       16.82213 179.7883       16.82213 35.70892 1.694875 35.70892 1.694875 0.000000       0.000000 0.06 
1 1 1 -18 0  24 o 25.05945 2.038937  89.88053       14.05084 25.31812      0.0    89.88053       14.05084 89.88053       14.05084 25.05945 2.038937 25.05945 2.038937 0.000000       0.000000 0.05 
1 1 1 -18 0  25 o 81.96804 1.745203  944.4275       39.92609 24.19465      180.0  944.4275       39.92609 944.4275       39.92609 81.96804 1.745203 81.96804 1.745203 0.000000       0.000000 0.19 
1 1 1 -18 0  26 o 53.06234 1.698302  396.8433       25.11902 12.88255      180.0  396.8433       25.11902 396.8433       25.11902 53.06234 1.698302 53.06234 1.698302 0.000000       0.000000 0.07 
1 1 1 -18 0  27 o 22.52691 2.234838  73.84558       13.72461 12.78333      0.0    73.84558       13.72461 73.84558       13.72461 22.52691 2.234838 22.52691 2.234838 0.000000       0.000000 0.04 
1 1 1 -18 0  29 o 19.83995 2.775175  59.86625       14.52114 3.179235      0.0    59.86625       14.52114 59.86625       14.52114 19.83995 2.775175 19.83995 2.775175 0.000000       0.000000 0.01 
1 1 1 -18 0  30 o 6.442050 3.813218  7.918488       11.84188 23.62100      180.0  7.918488       11.84188 7.918488       11.84188 6.442050 3.813218 6.442050 3.813218 0.000000       0.000000 0.02 
1 1 1 -18 0  31 o 5.298611 3.418360  1.671798       11.75131 7.921553      0.0    1.671798       11.75131 1.671798       11.75131 5.298611 3.418360 5.298611 3.418360 0.000000       0.000000 0.01 
1 1 1 -18 0  32 o 13.80446 4.028699  35.79572       13.49042 15.72291      0.0    35.79572       13.49042 35.79572       13.49042 13.80446 4.028699 13.80446 4.028699 0.000000       0.000000 0.04 
1 1 1 -18 0  33 o 9.885452 4.595139  24.22016       14.07519 18.53884      180.0  24.22016       14.07519 24.22016       14.07519 9.885452 4.595139 9.885452 4.595139 0.000000       0.000000 0.04 
1 1 1 -18 0  34 o 9.352688 4.548385  23.04877       13.94667 12.05864      0.0    23.04877       13.94667 23.04877       13.94667 9.352688 4.548385 9.352688 4.548385 0.000000       0.000000 0.02 
1 1 1 -18 1  1  o 50.11591 1.969594  351.7484       27.52432 108.1942      -144.0 351.7484       27.52432 0.000000       0.000000 50.11591 1.969594 ?        ?        ?              ?        0.16 
1 1 1 -18 1  2  o 92.08411 1.709550  1185.441       43.98223 31.29956      -43.4  1169.354       52.73111 1222.221       79.73053 91.44125 2.064020 93.37381 3.060384 -1.932564      3.691358 0.09 
1 1 1 -18 1  3  o 144.9272 1.829039  2936.731       74.06001 48.78076      18.0   2935.458       104.8985 2937.996       104.5756 144.8314 2.592362 144.8949 2.583250 -0.6349182E-01 3.659716 0.22 
1 1 1 -18 1  4  o 83.10992 1.398423  965.4163       32.47148 129.6048      -30.7  940.8605       45.57736 990.7281       46.27377 82.02412 1.988826 84.17073 1.967719 -2.146606      2.797740 0.33 
1 1 1 -18 1  5  o 172.8254 2.380244  4179.017       114.9317 52.85005      146.3  4323.606       207.0563 4114.630       138.1722 175.4961 4.222894 171.4262 2.884913 4.069901       5.114250 0.29 
1 1 1 -18 1  6  o 148.3745 1.841677  3078.357       76.34552 7.202607      -13.7  3092.670       108.5658 3064.354       107.3817 148.6462 2.614137 147.9660 2.597512 0.6802521      3.685211 0.04 
1 1 1 -18 1  7  o 130.7467 1.945424  2390.732       71.06505 66.13355      -103.6 2432.983       123.9533 2370.043       86.73547 131.7062 3.371306 130.1430 2.385421 1.563232       4.129884 0.30 
1 1 1 -18 1  8  o 34.58472 1.346851  167.4373       12.98923 93.76708      66.2   166.8570       18.43919 168.0090       18.30070 34.48747 1.921276 34.60830 1.899966 -0.1208229     2.702068 0.12 
1 1 1 -18 1  9  o 136.9043 1.734539  2620.880       66.34557 61.00285      -35.9  2669.535       95.26773 2575.060       92.44935 138.0988 2.469136 135.6364 2.439590 2.462418       3.471056 0.31 
1 1 1 -18 1  10 o 198.0390 2.618261  5492.041       144.8687 95.24586      -123.4 5413.961       175.2694 5660.410       257.3772 196.5107 3.192339 200.5487 4.593455 -4.037979      5.593823 0.60 
1 1 1 -18 1  11 o 128.5294 1.663883  2310.140       59.74976 47.95299      46.6   2291.427       84.01428 2329.291       84.99204 127.9415 2.350341 128.9933 2.358307 -1.051826      3.329522 0.25 
1 1 1 -18 1  12 o 131.3595 1.683655  2413.233       61.79103 20.33455      -152.8 2412.205       87.39937 2414.261       87.37206 131.2564 2.383291 131.3125 2.381527 -0.5615234E-01 3.369236 0.12 
1 1 1 -18 1  13 o 26.68514 1.681370  99.99325       12.47183 0.4902531     -44.2  92.40065       15.45616 114.1631       21.11487 25.59970 2.181778 28.41625 2.691654 -2.816551      3.464846 0.00 
1 1 1 -18 1  14 o 96.09320 1.423745  1291.170       38.22396 24.16027      -63.9  1318.537       54.82366 1265.281       53.32132 97.05891 2.021724 95.07991 2.007249 1.979004       2.848932 0.10 
1 1 1 -18 1  15 o 88.93294 1.384960  1105.961       34.41206 55.53062      37.3   1092.630       48.34203 1119.655       48.99659 88.35129 1.958399 89.43702 1.960820 -1.085732      2.771307 0.22 
1 1 1 -18 1  16 o 77.25418 1.870591  835.4127       40.37492 43.01667      -27.8  804.1831       56.27484 868.5406       57.95996 75.67155 2.665937 78.64852 2.641456 -2.976974      3.752933 0.15 
1 1 1 -18 1  17 o 111.0957 1.535713  1726.780       47.66703 54.10498      127.4  1713.622       66.96598 1740.293       67.86573 110.5881 2.167379 111.4435 2.179641 -0.8553848     3.073819 0.28 
1 1 1 -18 1  18 o 108.7152 1.761892  1654.828       53.51559 40.45066      131.0  1648.470       92.62678 1658.013       65.56595 108.2135 3.066778 108.7578 2.157779 -0.5442886     3.749818 0.22 
1 1 1 -18 1  19 o 46.75069 1.016674  305.5898       13.27947 40.89838      -15.3  304.7387       18.83878 306.4304       18.72177 46.64217 1.447402 46.77272 1.434356 -0.1305466     2.037731 0.10 
1 1 1 -18 1  20 o 30.03308 1.447417  126.5565       12.10943 23.90850      161.9  117.9666       13.40212 164.7515       28.26068 28.97250 1.662663 34.06153 3.000301 -5.089035      3.430197 0.04 
1 1 1 -18 1  21 o 24.44828 1.311919  83.90296       8.928385 24.44019      -64.1  80.93542       12.54328 86.95074       12.71169 23.94743 1.890053 24.83232 1.845401 -0.8848877     2.641554 0.03 
1 1 1 -18 1  22 o 69.07300 1.118042  667.6848       21.57631 63.06067      29.4   652.2897       30.38912 683.3345       30.63944 68.20924 1.594645 69.81729 1.570750 -1.608047      2.238336 0.27 
1 1 1 -18 1  23 o 22.41881 1.833171  71.10292       11.38207 52.17262      -158.9 71.26386       21.55164 71.04067       13.40386 22.05679 3.622929 22.35226 2.173757 -0.2954712     4.225025 0.08 
1 1 1 -18 1  24 o 29.55820 1.305905  122.7904       10.75788 5.335320      -114.2 120.0123       15.13530 125.6269       15.29384 29.12882 1.869633 29.80973 1.845365 -0.6809082     2.626956 0.01 
1 1 1 -18 1  25 o 23.47183 1.451598  77.77407       9.472703 11.81557      -5.6   73.61807       13.34858 81.99019       13.44479 22.69563 2.130039 23.98650 2.025111 -1.290876      2.939072 0.03 
1 1 1 -18 1  26 o 26.06758 1.395746  95.95245       10.12818 19.08102      50.6   102.0487       14.30688 89.82791       14.34000 26.75846 1.926594 25.05841 2.066614 1.700048       2.825359 0.05 
1 1 1 -18 1  27 o 21.09766 2.207219  64.41335       12.81810 25.66461      -139.2 93.21343       58.91221 62.98218       13.13272 22.13467 7.736367 20.83079 2.294475 1.303885       8.069448 0.07 
1 1 1 -18 1  28 o 8.460764 2.821006  10.16804       7.815345 8.477526      114.9  16.00971       11.15693 4.539945       10.95108 10.36307 3.366490 7.811117 3.184070 2.551956       4.633741 0.01 
1 1 1 -18 1  29 o 9.874578 3.451728  14.30535       11.72769 15.88185      25.4   14.30535       11.72769 0.000000       0.000000 9.874578 3.451728 ?        ?        ?              ?        0.02 
1 1 1 -18 1  30 o 28.31750 1.533394  115.5753       12.08639 18.35262      -135.9 121.4148       17.60039 110.3642       16.62661 28.55159 2.223914 27.22953 2.204340 1.322054       3.131279 0.08 
1 1 1 -18 1  31 o 10.85678 2.888260  19.24278       8.913169 25.84288      27.0   24.57887       12.63363 13.95458       12.57682 11.93718 3.536690 9.519016 3.540795 2.418167       5.004539 0.05 
1 1 1 -18 1  32 o 11.41096 2.967287  22.09349       9.547302 10.04801      -174.9 25.91741       13.50179 18.26942       13.50206 11.85208 3.686698 10.17179 3.687682 1.680292       5.214475 0.02 
1 1 1 -18 1  33 o 18.22323 2.159930  52.08512       10.78345 3.103491      -99.9  48.39942       15.22826 55.79205       15.27204 16.25876 3.458785 17.81373 3.185478 -1.554972      4.702176 0.01 
1 1 1 -18 1  34 o 10.88057 3.795296  25.15936       14.17415 4.185666      40.7   0.000000       0.000000 25.15936       14.17415 ?        ?        10.88057 3.795296 ?              ?        0.01 
1 1 1 -18 1  35 o 8.158321 3.060909  12.27398       9.439538 3.550028      121.1  9.176583       13.29454 15.42316       13.40520 7.778558 3.356601 8.757094 3.539976 -0.9785366     4.878340 0.01 
1 1 1 -18 2  1  o 138.3667 2.558321  2679.037       98.90028 19.20772      152.9  2679.037       98.90028 0.000000       0.000000 138.3667 2.558321 ?        ?        ?              ?        0.08 
1 1 1 -18 2  2  o 53.84321 1.344594  405.1807       20.22707 85.58056      -17.2  402.1591       28.76286 408.1371       28.45049 53.59433 1.924011 53.99389 1.888877 -0.3995590     2.696234 0.14 
1 1 1 -18 2  3  o 99.51697 1.499105  1384.318       41.68117 7.950582      -78.4  1344.393       58.15393 1426.496       59.77150 98.04179 2.123034 100.9914 2.118356 -2.949608      2.999118 0.03 
1 1 1 -18 2  4  o 228.8630 2.568769  7330.111       164.2523 91.30682      140.4  7369.855       233.8172 7291.390       230.7881 229.2734 3.650160 228.0559 3.622105 1.217453       5.142306 0.56 
1 1 1 -18 2  5  o 70.68434 1.857831  699.1080       36.65757 48.92089      -81.2  0.000000       0.000000 699.1080       36.65757 ?        ?        70.68434 1.857831 ?              ?        0.12 
1 1 1 -18 2  6  o 193.7363 3.161182  5258.404       171.1084 18.94448      -1.9   0.000000       0.000000 5258.404       171.1084 ?        ?        193.7363 3.161182 ?              ?        0.13 
1 1 1 -18 2  7  o 111.2183 1.545662  1729.200       48.02878 22.83281      124.0  1755.205       69.01028 1704.771       66.88544 112.0098 2.205195 110.3915 2.168629 1.618309       3.092869 0.09 
1 1 1 -18 2  8  o 113.2920 1.557466  1794.371       49.29793 61.33988      79.1   1784.832       69.80374 1803.864       69.63218 112.9465 2.212052 113.5484 2.194918 -0.6019211     3.116221 0.25 
1 1 1 -18 2  9  o 68.59216 1.291621  657.6162       24.75257 12.86787      -83.5  672.3049       35.59413 643.8607       34.44499 69.30974 1.839744 67.82805 1.819275 1.481689       2.587358 0.03 
1 1 1 -18 2  10 o 91.39481 1.403310  1167.693       35.83322 38.60285      -91.9  1154.216       50.56965 1181.284       50.78268 90.83347 1.992660 91.89333 1.977975 -1.059853      2.807682 0.14 
1 1 1 -18 2  11 o 183.2660 2.462332  4702.683       126.0780 81.07178      -77.0  4785.172       156.9788 4552.772       211.6211 184.7547 3.041129 179.9235 4.209787 4.831146       5.193339 0.54 
1 1 1 -18 2  12 o 81.46989 1.547340  928.1062       35.22036 52.06725      173.0  930.6160       43.24053 923.1586       60.71087 81.55999 1.897593 81.12951 2.682095 0.4304810      3.285497 0.19 
1 1 1 -18 2  13 o 198.3006 2.267313  5505.754       125.6165 65.23705      6.8    5543.880       178.9045 5468.680       176.4186 198.7561 3.221735 197.4099 3.198634 1.346176       4.539916 0.52 
1 1 1 -18 2  14 o 81.00420 1.337745  917.4197       30.27552 26.63561      153.3  939.2155       43.23963 896.4574       42.40469 81.92593 1.889078 80.03883 1.896279 1.887093       2.676656 0.10 
1 1 1 -18 2  15 o 55.71500 1.444922  434.4030       22.47299 28.43848      -21.7  449.4813       27.77432 405.8155       38.24328 56.65071 1.756922 53.74595 2.554130 2.904758       3.100057 0.07 
1 1 1 -18 2  16 o 75.73467 1.511567  802.3228       31.98401 30.37001      -66.4  771.5269       54.56348 818.4438       39.47761 74.11958 2.639076 76.46658 1.847857 -2.347000      3.221692 0.11 
1 1 1 -18 2  17 o 54.17901 1.478275  410.9447       22.35585 48.75567      -169.5 414.2183       38.81118 409.3193       27.34866 54.27691 2.566628 54.04212 1.813881 0.2347908      3.142887 0.13 
1 1 1 -18 2  18 o 44.32114 1.303211  274.9953       16.11999 17.44777      -133.2 274.2695       22.99625 275.6965       22.60304 44.21333 1.865822 44.33218 1.828818 -0.1188507     2.612636 0.04 
1 1 1 -18 2  19 o 69.67277 1.297512  679.1061       25.25719 59.78356      8.1    736.5790       55.23818 663.9141       28.39985 72.32926 2.738417 68.87437 1.475868 3.454895       3.110806 0.21 
1 1 1 -18 2  20 o 63.97929 1.058481  572.4642       18.92052 29.36341      -56.1  586.6412       27.29869 559.3578       26.24757 64.72906 1.509495 63.20813 1.486296 1.520927       2.118408 0.10 
1 1 1 -18 2  21 o 52.69105 1.495596  389.1697       21.99492 13.68454      -56.1  405.7989       25.62300 342.6038       42.87742 53.77835 1.707507 49.14298 3.139303 4.635376       3.573626 0.04 
1 1 1 -18 2  22 o 86.59173 1.268445  1049.892       30.68731 30.65663      111.7  1030.705       40.23116 1076.588       47.45475 85.72174 1.679812 87.54950 1.940060 -1.827759      2.566243 0.17 
1 1 1 -18 2  23 o 65.26790 1.144943  596.5377       20.87826 19.64938      -75.5  617.0148       30.19769 577.7854       28.89783 66.29585 1.630334 64.13691 1.613955 2.158936       2.294088 0.09 
1 1 1 -18 2  24 o 35.61713 1.495664  178.5057       14.85033 23.66623      -21.1  165.7659       25.22471 185.2634       18.37148 34.04793 2.673122 36.22372 1.821108 -2.175785      3.234504 0.07 
1 1 1 -18 2  25 o 54.25565 1.180440  413.0924       17.89368 18.06783      -172.2 428.4809       25.57409 398.3339       25.04516 55.10959 1.662874 53.12527 1.689524 1.984318       2.370578 0.10 
1 1 1 -18 2  26 o 33.10912 1.769958  155.5639       16.31325 26.74674      84.0   150.2950       70.74840 155.8597       16.76501 28.24431 8.369660 33.12640 1.818393 -4.882086      8.564916 0.10 
1 1 1 -18 2  27 o 10.85909 2.561872  17.69982       7.645972 12.78680      -37.1  20.73665       10.48630 14.25263       11.17235 11.67516 3.144815 10.02114 3.373336 1.654017       4.611860 0.02 
1 1 1 -18 2  28 o 17.66532 1.931964  45.23528       9.379935 15.52531      -118.7 42.17270       12.99618 48.56527       13.55171 16.68700 2.892339 17.97932 2.788024 -1.292328      4.017301 0.04 
1 1 1 -18 2  29 o 9.970376 2.890125  15.38479       8.516357 7.432195      87.7   5.717103       12.01223 25.15526       12.07592 8.169945 3.333100 12.53426 3.374138 -4.364310      4.742822 0.01 
1 1 1 -18 2  30 o 7.957528 3.324103  4.857935       12.33388 10.20458      39.8   4.857935       12.33388 0.000000       0.000000 7.957528 3.324103 ?        ?        ?              ?        0.01 
1 1 1 -18 2  31 o 7.723630 2.974277  7.686391       9.057040 3.766033      -149.5 4.953620       13.37047 10.00364       12.31207 8.035449 3.414236 8.704712 3.434316 -0.6692629     4.842679 0.00 
1 1 1 -18 2  32 o 10.17477 3.087588  17.77364       9.542899 8.443805      -140.2 18.34533       13.45566 17.19509       13.53609 10.17320 3.682299 9.941147 3.677911 0.2320557      5.204455 0.02 
1 1 1 -18 2  33 o 14.28024 2.820584  34.64181       10.85406 11.64488      53.5   18.09078       17.28457 45.41792       13.94687 9.846622 4.005293 15.96749 3.237227 -6.120872      5.149953 0.03 
1 1 1 -18 2  34 o 11.64708 2.961814  24.60102       9.658356 11.59272      -126.2 10.89813       13.71916 38.06608       13.59958 8.293474 3.487820 13.96441 3.494473 -5.670936      4.937229 0.03 
1 1 1 -18 2  35 o 6.173754 2.722633  2.309570       9.165234 9.541395      100.7  0.9023531      12.93440 3.728685       12.98897 6.682680 3.063004 7.018484 3.158072 -0.3358045     4.399479 0.01 
1 1 1 -18 3  1  o 166.9383 2.814648  3901.177       131.2777 67.36761      109.5  3880.551       183.9913 3922.565       187.3641 166.3275 3.959336 167.2166 4.010479 -0.8890686     5.635627 0.33 
1 1 1 -18 3  2  o 157.8668 1.939073  3484.963       85.52554 69.65673      -98.1  3512.301       121.9513 3458.503       119.9756 158.4038 2.755561 157.1887 2.731875 1.215103       3.880239 0.33 
1 1 1 -18 3  3  o 147.2304 1.848257  3030.947       76.02747 52.99886      128.7  3081.537       109.2762 2983.485       105.8441 148.3829 2.635911 146.0074 2.594663 2.375534       3.698689 0.24 
1 1 1 -18 3  4  o 59.42896 1.468951  493.6704       24.39024 56.87067      113.4  486.7876       40.72583 497.5197       30.45612 58.92878 2.479151 59.62233 1.830499 -0.6935463     3.081707 0.11 
1 1 1 -18 3  5  o 197.0099 2.271874  5429.938       125.0498 18.00111      152.8  5430.442       177.4368 5429.440       176.2634 196.8722 3.225881 196.8579 3.204782 0.1437378E-01  4.547190 0.12 
1 1 1 -18 3  6  o 132.6738 1.714078  2461.086       63.53698 86.22491      103.2  2549.738       92.91210 2383.213       87.08081 134.9800 2.463724 130.5048 2.388279 4.475204       3.431299 0.37 
1 1 1 -18 3  7  o 134.6156 1.998657  2534.569       75.17000 46.98414      -129.9 2675.518       138.1078 2475.236       89.60539 138.0750 3.583107 132.9935 2.411531 5.081436       4.319043 0.22 
1 1 1 -18 3  8  o 57.49932 1.281103  462.1004       20.58058 71.93722      11.6   460.1564       29.89293 463.8521       28.37689 57.33079 1.868746 57.56746 1.766408 -0.2366676     2.571460 0.15 
1 1 1 -18 3  9  o 85.59505 1.375523  1024.140       32.89482 79.36550      -164.5 1041.393       47.43588 1008.157       45.65577 86.28386 1.967735 84.89822 1.924803 1.385635       2.752607 0.26 
1 1 1 -18 3  10 o 62.01751 1.269328  537.6046       21.99373 32.65989      172.3  542.6156       31.73677 532.9742       30.50732 62.25975 1.826477 61.70748 1.771353 0.5522766      2.544348 0.08 
1 1 1 -18 3  11 o 90.74677 1.618001  1151.547       41.02237 29.41033      7.0    1172.007       50.88424 1113.558       69.33474 91.52575 1.989891 89.10566 2.788494 2.420090       3.425692 0.12 
1 1 1 -18 3  12 o 76.69638 1.521817  822.5205       32.60980 21.07231      95.9   866.5630       41.13631 748.0374       53.49562 78.70373 1.870765 73.02545 2.626279 5.678276       3.224454 0.07 
1 1 1 -18 3  13 o 90.62765 1.606354  1148.696       40.67361 28.45121      139.8  1145.613       49.88795 1154.808       70.24319 90.47931 1.973493 90.72243 2.774530 -0.2431259     3.404804 0.11 
1 1 1 -18 3  14 o 83.25063 1.351424  969.0405       31.43331 17.43351      131.9  993.9580       44.92690 945.1464       43.99458 84.27698 1.908037 82.18096 1.916095 2.096016       2.704076 0.07 
1 1 1 -18 3  15 o 49.36725 1.443806  341.1243       19.89261 22.14018      -95.6  353.1072       34.76611 335.2915       24.25558 50.13199 2.489956 48.91805 1.777684 1.213940       3.059418 0.05 
1 1 1 -18 3  16 o 100.9906 1.458343  1426.567       41.14824 7.563996      -128.5 1410.687       57.72926 1442.967       58.66687 100.3639 2.058769 101.5044 2.068697 -1.140572      2.918568 0.04 
1 1 1 -18 3  17 o 73.15221 1.313721  748.4012       26.84982 60.47789      -78.5  771.1617       38.54554 726.9481       37.42214 74.19022 1.861057 72.03065 1.861077 2.159561       2.631946 0.21 
1 1 1 -18 3  18 o 44.93816 1.241711  282.6509       15.57508 77.72619      6.3    267.5518       32.44686 287.1717       17.75427 43.56403 2.678793 45.28422 1.404982 -1.720192      3.024881 0.17 
1 1 1 -18 3  19 o 64.19746 1.154189  576.4044       20.70169 9.349115      143.1  588.9478       34.36403 569.2591       25.93622 64.79955 1.900162 63.77619 1.455584 1.023354       2.393604 0.03 
1 1 1 -18 3  20 o 34.67205 1.197825  168.3803       11.58593 5.246448      -163.7 165.3171       18.21331 170.4623       15.01572 34.28454 1.908965 34.85550 1.545772 -0.5709648     2.456330 0.01 
1 1 1 -18 3  21 o 15.47357 1.626673  33.92096       6.927320 53.16066      112.5  43.44318       9.280071 21.93757       10.41051 17.49060 1.931163 12.22560 3.056321 5.265006       3.615313 0.05 
1 1 1 -18 3  22 o 24.55510 1.794454  85.07828       12.22577 32.77601      -70.5  90.02442       12.97618 45.98606       36.48032 25.25448 1.851943 18.08191 6.095629 7.172575       6.370745 0.05 
1 1 1 -18 3  23 o 26.65543 1.311959  99.82272       9.740479 26.78990      133.4  107.8070       13.67952 91.61127       13.87275 27.63943 1.780937 25.43958 1.967100 2.199848       2.653529 0.05 
1 1 1 -18 3  24 o 63.99671 1.171004  574.1492       20.93760 22.10365      71.0   590.1030       30.10327 559.1995       29.14067 64.74256 1.665612 63.02608 1.656323 1.716480       2.348972 0.12 
1 1 1 -18 3  25 o 10.54069 3.252176  16.12468       10.53117 13.50270      -122.7 15.17463       74.09586 16.14427       10.63918 17.86175 7.813277 10.55457 3.270923 7.307185       8.470315 0.01 
1 1 1 -18 3  26 o 7.735079 2.587867  8.164365       6.576060 35.84915      -42.6  10.42614       9.130027 5.726006       9.479735 8.824424 3.047797 7.768352 3.028735 1.056072       4.296778 0.03 
1 1 1 -18 3  27 o 20.98967 1.581248  62.72729       9.204731 31.28858      143.1  59.60005       12.92449 65.94615       13.11246 20.23527 2.328487 21.33032 2.233338 -1.095051      3.226399 0.08 
1 1 1 -18 3  28 o 22.03374 1.655592  69.54240       10.11729 10.85231      -5.2   67.44674       14.00244 71.83153       14.63451 21.41921 2.379993 22.09829 2.409304 -0.6790829     3.386607 0.03 
1 1 1 -18 3  29 o 6.521431 2.688359  2.726732       7.918414 17.93377      -59.5  -0.1599677     11.35944 5.455282       11.04389 7.041541 3.070117 7.893372 3.204985 -0.8518310     4.438192 0.02 
1 1 1 -18 3  30 o 19.42944 1.924531  55.67432       10.30998 29.40467      156.3  49.83151       15.05727 60.83158       14.14636 17.61186 3.176922 19.90081 2.606886 -2.288956      4.109585 0.10 
1 1 1 -18 3  31 o 25.01673 2.469963  96.56960       17.03860 12.49229      -42.7  96.56960       17.03860 0.000000       0.000000 25.01673 2.469963 ?        ?        ?              ?        0.05 
1 1 1 -18 3  32 o 12.82806 3.098993  28.32595       10.98138 15.25734      49.8   30.97566       18.94650 26.98553       13.47571 12.27038 4.378364 12.05496 3.671291 0.2154179      5.713882 0.04 
1 1 1 -18 3  33 o 7.222791 2.895279  6.862308       8.886022 14.89310      -118.5 5.335839       12.69363 8.329228       12.44357 7.568178 3.272881 7.991647 3.338640 -0.4234691     4.675282 0.02 
1 1 1 -18 3  34 o 8.047585 3.020724  11.12598       9.195517 2.252988      -46.9  23.43416       13.16627 -0.5950737     12.84840 10.61327 3.660253 6.656591 3.051702 3.956683       4.765537 0.00 
1 1 1 -18 3  35 o 5.581801 2.552364  -1.273973      8.910766 13.16643      6.8    -3.265591      12.49760 0.7854278      12.70850 6.157126 2.886055 6.619603 3.034855 -0.4624763     4.188037 0.01 
1 1 1 -18 4  1  o 154.5569 2.663911  3343.389       115.0320 32.87962      -15.6  3319.093       160.9677 3368.746       164.4479 153.8511 3.744788 154.9893 3.797658 -1.138214      5.333447 0.16 
1 1 1 -18 4  2  o 141.8241 2.085635  2813.162       82.64170 42.09698      -149.3 2842.334       102.6913 2759.545       139.2207 142.5130 2.579100 140.2636 3.555480 2.249405       4.392402 0.19 
1 1 1 -18 4  3  o 125.7486 1.916647  2211.212       67.33739 42.79370      -129.3 2337.497       119.5080 2152.470       81.50777 129.1163 3.315619 124.0351 2.352035 5.081261       4.065144 0.17 
1 1 1 -18 4  4  o 306.3651 3.313124  13152.65       283.5880 48.84390      40.2   13272.89       405.1046 13037.09       397.1225 307.2709 4.718836 304.5501 4.667184 2.720795       6.637019 0.45 
1 1 1 -18 4  5  o 40.95258 1.341833  234.6593       15.33217 15.82875      -44.3  244.3601       22.72105 226.5488       20.77529 41.75507 1.953050 40.20794 1.854366 1.547131       2.693154 0.02 
1 1 1 -18 4  6  o 95.42629 1.448372  1272.896       38.61526 52.56331      -174.9 1305.432       56.16411 1243.727       53.17856 96.60550 2.080876 94.29834 2.018467 2.307159       2.899009 0.18 
1 1 1 -18 4  7  o 110.6210 1.544974  1710.739       47.74959 42.90903      -5.9   1740.346       69.12659 1683.720       66.03564 111.5295 2.218425 109.7049 2.154476 1.824585       3.092438 0.17 
1 1 1 -18 4  8  o 150.3868 1.853895  3162.971       77.89429 103.5488      -43.1  3195.643       111.8395 3132.191       108.5524 151.0718 2.649724 149.5713 2.597649 1.500580       3.710636 0.51 
1 1 1 -18 4  9  o 74.89749 1.905569  785.1379       39.84281 43.58337      130.5  784.1310       57.94530 786.0408       54.87264 74.76906 2.778701 74.87626 2.627086 -0.1072006     3.823972 0.13 
1 1 1 -18 4  10 o 44.60808 1.278135  278.3726       15.91304 42.40520      -147.8 293.6530       23.71062 265.8491       21.46540 45.78188 1.857553 43.56324 1.767301 2.218632       2.563953 0.08 
1 1 1 -18 4  11 o 101.6607 1.472609  1444.965       41.82647 32.93370      -130.4 1442.692       59.37546 1447.205       58.93018 101.5365 2.093023 101.6967 2.074054 -0.1602554     2.946599 0.15 
1 1 1 -18 4  12 o 26.47237 1.763250  98.45893       12.96686 58.91615      102.1  95.88177       16.25276 102.9721       21.50787 26.07386 2.253145 26.94758 2.902430 -0.8737183     3.674338 0.07 
1 1 1 -18 4  13 o 56.61661 1.451166  448.5097       22.93578 31.58384      -99.9  440.3872       27.91133 465.3988       40.24766 56.07793 1.783735 57.58241 2.507740 -1.504475      3.077414 0.08 
1 1 1 -18 4  14 o 107.1543 1.735786  1606.401       51.96571 44.17960      30.4   1662.602       91.78999 1579.891       63.04137 108.8051 3.022429 106.2267 2.124129 2.578377       3.694185 0.21 
1 1 1 -18 4  15 o 149.4717 1.835136  3126.821       76.63691 33.58396      -172.1 3109.602       107.8791 3144.364       108.8898 148.9224 2.592785 149.7504 2.602606 -0.8280029     3.673703 0.22 
1 1 1 -18 4  16 o 25.42855 1.537942  90.78822       10.87521 58.42311      -109.5 100.2003       15.37580 81.36620       15.38392 26.66644 2.080221 23.98324 2.325008 2.683201       3.119772 0.07 
1 1 1 -18 4  17 o 102.3067 1.312271  1463.864       37.50925 29.06250      4.9    1576.972       62.69012 1400.792       46.81334 106.0859 2.115098 100.0414 1.674861 6.044495       2.697925 0.14 
1 1 1 -18 4  18 o 27.88029 1.263322  108.9441       9.815045 60.50318      55.1   110.2193       17.41444 108.3504       11.88208 27.94464 2.249480 27.78212 1.536780 0.1625233      2.724308 0.09 
1 1 1 -18 4  19 o 140.5546 1.759842  2767.556       69.10818 22.80102      -101.2 2822.566       140.9358 2750.143       79.29575 141.2805 3.573361 140.0473 2.026583 1.233231       4.108034 0.17 
1 1 1 -18 4  20 o 17.86515 1.505822  45.00588       7.446167 30.39916      -173.8 56.80749       9.932550 29.86257       11.25124 20.05304 1.791696 14.30351 2.914485 5.749530       3.421169 0.03 
1 1 1 -18 4  21 o 19.17402 1.576959  51.86332       8.373216 18.41987      -136.5 69.34894       12.82623 38.87697       11.05355 22.12159 2.100425 16.43859 2.484143 5.682993       3.253114 0.02 
1 1 1 -18 4  22 o 44.42306 1.129390  276.3991       14.00590 41.80768      35.6   275.7024       20.10153 277.0564       19.52569 44.30474 1.626695 44.42094 1.575783 -0.1162033     2.264780 0.12 
1 1 1 -18 4  23 o 17.25862 1.951444  42.45052       9.244771 24.65258      139.3  49.88639       10.67399 20.12694       18.49451 18.70411 2.077587 12.38840 4.334333 6.315713       4.806539 0.03 
1 1 1 -18 4  24 o 28.37563 1.450839  113.4087       11.46388 30.75196      -109.9 115.7588       14.72939 109.7978       18.25768 28.59558 1.853624 27.72686 2.379860 0.8687191      3.016563 0.08 
1 1 1 -18 4  25 o 19.28403 1.582185  52.74346       8.449546 23.43554      101.0  50.24451       11.62290 55.54442       12.30520 18.66745 2.275495 19.63765 2.285444 -0.9701996     3.225078 0.05 
1 1 1 -18 4  26 o 26.51985 1.686507  99.86913       12.43123 7.144578      -49.4  131.7801       23.54331 87.53305       14.63816 30.06443 2.836398 24.69537 2.142770 5.369064       3.554802 0.02 
1 1 1 -18 4  27 o 16.68696 1.843093  40.10026       8.449797 12.31834      -116.2 58.51065       11.92268 21.52130       11.97714 20.09553 2.157290 11.86191 3.424120 8.233621       4.047036 0.02 
1 1 1 -18 4  28 o 7.394532 2.733757  6.657819       7.476039 7.702460      178.5  5.366415       10.09899 8.223557       11.12004 7.732767 3.091016 8.543749 3.294192 -0.8109818     4.517309 0.01 
1 1 1 -18 4  29 o 14.78313 2.303411  32.78664       9.203783 4.832152      -66.6  40.73492       12.82685 24.35129       13.21402 16.19170 2.943822 12.23603 3.614914 3.955667       4.661941 0.01 
1 1 1 -18 4  30 o 5.273911 2.425658  -4.770589      8.208103 7.747588      2.3    -6.757234      11.75708 -2.881601      11.46447 6.211265 2.873275 6.587726 2.965370 -0.3764606     4.129060 0.01 
1 1 1 -18 4  31 o 21.25799 2.109708  68.26038       12.36497 1.377224      -151.1 64.73951       21.72924 69.94646       15.03697 18.70012 4.255106 21.12326 2.602926 -2.423143      4.988101 0.01 
1 1 1 -18 4  32 o 14.46912 3.496789  37.78868       13.97736 6.911651      14.2   37.78868       13.97736 0.000000       0.000000 14.46912 3.496789 ?        ?        ?              ?        0.02 
1 1 1 -18 4  33 o 9.282012 3.048417  15.28983       9.136309 4.585736      -61.8  9.659911       13.27119 20.36191       12.59657 8.265468 3.450072 10.28345 3.578435 -2.017981      4.970734 0.01 
1 1 1 -18 4  34 o 9.405548 3.085748  16.55580       9.362459 14.12285      148.2  21.33234       13.48349 12.10868       13.01023 10.10046 3.681712 8.400547 3.452698 1.699915       5.047388 0.03 
1 1 1 -18 4  35 o 4.772428 2.278410  -7.024724      8.494187 7.139695      13.3   0.9727289      12.30705 -14.30010      11.73831 6.562580 3.000367 5.061601 2.477371 1.500979       3.890960 0.01 
1 1 1 -18 5  1  o 66.80597 1.824923  624.5080       34.03012 14.30732      -121.5 605.5722       46.64337 646.0583       49.75934 65.73205 2.544621 67.88970 2.628337 -2.157654      3.658312 0.03 
1 1 1 -18 5  2  o 85.46259 1.933105  1021.380       46.15749 73.22564      71.7   1026.474       64.88756 1016.162       65.67262 85.58897 2.716960 85.15295 2.764074 0.4360275      3.875819 0.20 
1 1 1 -18 5  3  o 143.8971 1.823725  2895.322       73.31998 54.89945      -169.9 2898.225       104.3137 2892.487       103.0776 143.8995 2.594605 143.7599 2.566347 0.1395416      3.649399 0.26 
1 1 1 -18 5  4  o 128.4485 1.954395  2307.412       70.13783 50.29303      -147.9 2313.808       86.93337 2295.483       118.7117 128.5882 2.419774 127.9381 3.323923 0.6500778      4.111420 0.22 
1 1 1 -18 5  5  o 103.9414 1.510979  1510.279       43.87913 33.54171      39.8   1496.321       62.52815 1523.822       61.59137 103.4226 2.163960 104.3722 2.112148 -0.9495468     3.023887 0.12 
1 1 1 -18 5  6  o 166.4264 1.994789  3874.048       92.75347 72.23119      -7.5   3870.384       131.7610 3877.648       130.5933 166.2422 2.836839 166.4022 2.808995 -0.1600189     3.992256 0.40 
1 1 1 -18 5  7  o 200.4347 2.296300  5621.753       128.5916 58.25712      -106.6 5704.822       185.0186 5544.130       178.8501 201.7298 3.282725 198.8818 3.218721 2.848022       4.597439 0.40 
1 1 1 -18 5  8  f 204.9904 2.706722  5884.811       155.0201 57.68998      -138.9 6053.837       195.1158 5595.479       255.2782 207.7731 3.361184 199.4243 4.581681 8.348785       5.682373 0.42 
1 1 1 -18 5  9  o 136.6442 2.443126  2613.934       93.27129 81.29777      78.5   0.000000       0.000000 2613.934       93.27129 ?        ?        136.6442 2.443126 ?              ?        0.42 
1 1 1 -18 5  10 o 118.6696 2.272760  1971.113       75.35358 34.06079      176.9  1924.998       106.8954 2016.664       106.2398 117.1054 3.270368 119.8798 3.174774 -2.774376      4.557905 0.17 
1 1 1 -18 5  11 o 85.45101 1.596919  1021.095       38.12510 53.38995      124.4  1028.924       47.32149 1006.613       64.35957 85.75441 1.975109 84.71576 2.722717 1.038651       3.363666 0.20 
1 1 1 -18 5  12 o 136.8567 1.733860  2619.899       66.29657 25.82899      -8.2   2600.764       93.56444 2639.193       93.95177 136.2656 2.457614 137.2698 2.449735 -1.004196      3.470024 0.15 
1 1 1 -18 5  13 o 127.7349 1.909891  2283.219       68.15992 38.12145      -61.7  2245.831       116.4820 2302.687       84.05237 126.4267 3.300508 128.2222 2.346258 -1.795547      4.049479 0.21 
1 1 1 -18 5  14 o 133.5922 1.704919  2496.857       63.63495 44.70153      65.2   2507.869       90.46458 2486.072       89.52951 133.7849 2.420252 133.2047 2.405669 0.5802612      3.412457 0.26 
1 1 1 -18 5  15 o 64.78574 1.467829  587.0445       26.56841 27.28012      -115.9 589.0706       32.60065 583.0375       45.84641 64.85255 1.800981 64.43472 2.551727 0.4178314      3.123274 0.08 
1 1 1 -18 5  16 o 43.40329 1.291871  263.6740       15.64837 27.23699      -67.2  258.4122       22.19082 268.8787       22.06995 42.92321 1.854798 43.78974 1.807811 -0.8665314     2.590069 0.06 
1 1 1 -18 5  17 o 92.90954 2.000299  1209.310       51.92375 18.53828      129.8  0.000000       0.000000 1209.310       51.92375 ?        ?        92.90954 2.000299 ?              ?        0.09 
1 1 1 -18 5  18 o 62.57266 1.445083  547.8868       25.26319 56.12329      -99.4  0.000000       0.000000 547.8868       25.26319 ?        ?        62.57266 1.445083 ?              ?        0.18 
1 1 1 -18 5  19 o 65.30113 1.169925  596.4707       21.34467 5.750838      -76.4  575.9783       35.12148 608.4722       26.87780 64.06382 1.964548 65.93092 1.459129 -1.867104      2.447143 0.02 
1 1 1 -18 5  20 o 36.06175 1.542313  182.4643       15.50336 50.52298      33.6   192.8371       23.70051 174.7062       20.49688 36.97713 2.305578 35.21961 2.092447 1.757526       3.113523 0.10 
1 1 1 -18 5  21 o 34.66912 1.163015  168.3951       11.24926 30.30732      -106.8 173.2028       16.74898 164.4440       15.18367 35.10226 1.712993 34.21572 1.592698 0.8865471      2.339024 0.07 
1 1 1 -18 5  22 o 38.43512 1.573518  207.5470       16.86131 7.861378      -2.3   121.8401       63.64663 214.0162       17.48609 27.71068 7.859754 39.02575 1.607167 -11.31507      8.022388 0.02 
1 1 1 -18 5  23 o 60.38070 1.129541  510.6982       19.05509 22.60330      132.8  521.5958       27.67513 500.8752       26.27527 60.91073 1.627701 59.69949 1.576689 1.211243       2.266133 0.10 
1 1 1 -18 5  24 o 10.05203 2.378241  14.90748       6.574151 16.98507      -48.6  11.93130       8.629201 19.02444       10.14914 9.219235 2.957726 11.33284 3.111179 -2.113608      4.292736 0.02 
1 1 1 -18 5  25 o 18.21662 1.798211  47.34396       9.032831 19.65558      86.9   47.10372       11.28983 47.77130       15.05758 18.05466 2.289552 17.94417 3.116463 0.1104870      3.867090 0.04 
1 1 1 -18 5  26 o 13.53393 2.050881  26.63502       7.512180 18.10596      -135.3 33.40677       10.29328 18.91775       10.98841 15.05415 2.537426 11.23376 3.290515 3.820388       4.155240 0.03 
1 1 1 -18 5  27 o 26.27579 1.784369  98.70036       13.02168 9.925967      27.1   87.46518       24.05969 103.3548       15.48581 23.83723 3.735228 26.78072 2.086114 -2.943485      4.278294 0.03 
1 1 1 -18 5  28 o 7.849393 2.798689  8.164518       7.739846 11.14214      5.4    7.158276       10.59246 9.317194       11.33703 8.198969 3.200141 8.795776 3.342314 -0.5968075     4.627306 0.01 
1 1 1 -18 5  29 o 26.29530 1.555800  99.38198       11.37882 27.59019      -108.8 105.3028       16.12386 93.50764       16.06049 26.71707 2.178983 25.08022 2.318237 1.636854       3.181539 0.12 
1 1 1 -18 5  30 o 10.36511 2.952984  17.30664       8.964335 24.04202      31.6   8.699991       12.87933 25.39412       12.48484 8.664467 3.481348 12.28926 3.479509 -3.624796      4.922070 0.04 
1 1 1 -18 5  31 o 15.17792 2.353714  35.82734       9.658053 15.33581      178.4  21.15823       13.56970 50.88702       13.74917 10.95823 3.717596 17.73034 2.873840 -6.772116      4.698880 0.04 
1 1 1 -18 5  32 o 8.299726 2.991389  11.05266       8.868275 13.87643      -48.6  4.809891       12.45504 17.47210       12.63006 7.574081 3.258445 9.878256 3.568633 -2.304175      4.832453 0.02 
1 1 1 -18 5  33 o 7.828547 3.352817  7.191657       13.07657 19.49567      128.3  7.191657       13.07657 0.000000       0.000000 7.828547 3.352817 ?        ?        ?              ?        0.03 
1 1 1 -18 5  34 o 8.661180 3.049985  13.76390       9.167849 4.622976      -132.7 13.44688       13.43337 14.04029       12.54297 8.611378 3.520358 8.693120 3.454709 -0.8174229E-01 4.932335 0.01 
1 1 1 -18 5  35 o 12.28848 2.944022  28.30212       9.974919 13.89356      -77.6  24.02015       14.42758 32.22322       13.80626 10.14590 3.788764 12.01890 3.726325 -1.872999      5.314154 0.04 
1 1 1 -18 6  1  o 136.7299 2.033202  2614.718       77.67027 45.42559      -6.6   2727.080       136.4299 2560.837       94.47487 139.4298 3.504997 135.2726 2.499745 4.157211       4.305082 0.18 
1 1 1 -18 6  2  o 59.70317 1.553796  498.6272       25.89602 79.60959      139.8  516.7332       32.95706 469.4092       41.86610 60.75488 1.944088 57.85261 2.596792 2.902275       3.243887 0.16 
1 1 1 -18 6  3  o 137.1639 2.046241  2631.467       78.41646 24.01885      -131.0 2655.323       97.46097 2587.671       132.0529 137.7389 2.532581 135.8141 3.482977 1.924744       4.306401 0.11 
1 1 1 -18 6  4  o 70.85468 1.567218  701.8433       31.02479 95.06541      -80.6  698.7454       39.01812 707.1693       51.15985 70.65498 1.978521 71.03123 2.582215 -0.3762512     3.253057 0.23 
1 1 1 -18 6  5  o 76.76204 1.582753  823.7826       33.94458 48.06981      144.4  831.7232       42.78498 810.2942       55.76277 77.08822 1.988177 76.03375 2.628942 1.054466       3.296086 0.13 
1 1 1 -18 6  6  o 94.11259 1.675757  1238.426       44.06255 46.75804      73.0   1265.307       55.54848 1192.811       72.36108 95.10452 2.090548 92.24482 2.810990 2.859695       3.503150 0.16 
1 1 1 -18 6  7  o 79.51111 1.974982  884.3132       43.87345 84.09386      -91.9  884.3132       43.87345 0.000000       0.000000 79.51111 1.974982 ?        ?        ?              ?        0.25 
1 1 1 -18 6  8  o 88.74689 1.631660  1101.272       40.45700 62.40906      92.4   1138.804       51.41078 1040.224       65.56683 90.22272 2.039518 86.13676 2.727927 4.085953       3.406056 0.22 
1 1 1 -18 6  9  o 150.8752 2.151179  3185.389       90.67873 33.27388      -13.4  3222.038       112.8393 3118.573       152.3610 151.6714 2.662844 149.0426 3.658916 2.628799       4.525307 0.21 
1 1 1 -18 6  10 o 152.8439 1.873521  3267.991       80.00510 42.54419      -164.2 3264.760       113.8321 3271.145       112.4688 152.6593 2.668890 152.8140 2.634257 -0.1547394     3.749972 0.27 
1 1 1 -18 6  11 o 85.08077 1.916812  1012.788       45.56399 53.30086      110.2  0.000000       0.000000 1012.788       45.56399 ?        ?        85.08077 1.916812 ?              ?        0.19 
1 1 1 -18 6  12 o 71.84134 1.313798  721.5550       26.37021 45.32751      -89.6  736.3594       38.28210 708.1874       36.37701 72.51968 1.891036 71.12301 1.832179 1.396675       2.633039 0.14 
1 1 1 -18 6  13 o 110.2379 1.532300  1699.587       47.19387 27.39526      -126.2 1709.708       67.37787 1689.840       66.12420 110.5001 2.182448 109.8595 2.154330 0.6406250      3.066629 0.13 
1 1 1 -18 6  14 o 13.02656 2.607600  24.63474       9.158939 65.89973      15.0   28.93706       13.33930 20.79738       12.59787 14.07002 3.425844 12.05324 3.521239 2.016788       4.912793 0.04 
1 1 1 -18 6  15 o 51.94779 1.262398  377.3340       18.32205 22.06509      -120.0 367.2911       25.93525 387.3398       25.88741 51.19394 1.816141 52.57890 1.764746 -1.384956      2.532330 0.05 
1 1 1 -18 6  16 o 45.90507 1.499215  295.1243       19.20227 37.32240      146.2  293.4770       23.66649 298.2983       32.85060 45.74575 1.855558 46.03995 2.563991 -0.2942009     3.164987 0.08 
1 1 1 -18 6  17 o 134.1750 1.716768  2520.452       64.35673 60.15469      96.0   2630.737       94.77135 2426.073       87.67110 136.9164 2.477483 131.5044 2.386191 5.411987       3.439743 0.38 
1 1 1 -18 6  18 o 30.05251 1.266522  126.5632       10.61035 67.26032      -101.1 140.7282       19.37926 120.4993       12.67969 31.59715 2.209139 29.29848 1.554569 2.298670       2.701293 0.10 
1 1 1 -18 6  19 o 18.60213 1.695393  48.87620       8.714652 35.33368      21.4   36.81152       17.17266 53.06086       10.11370 15.80600 3.910404 19.36360 1.893624 -3.557604      4.344775 0.03 
1 1 1 -18 6  20 o 74.55468 1.219220  777.7990       25.39614 11.98852      -120.4 754.8091       42.24838 790.8061       31.77844 73.29996 2.065040 75.14102 1.513717 -1.841057      2.560416 0.05 
1 1 1 -18 6  21 o 68.77452 1.393526  662.5462       26.77648 28.33665      108.9  755.6762       72.90340 648.0239       28.78858 72.80893 3.594987 67.99979 1.515311 4.809143       3.901295 0.13 
1 1 1 -18 6  22 o 42.17287 1.137899  249.2005       13.39525 8.356158      -73.6  236.8189       19.52987 260.1996       18.40740 41.03349 1.707261 43.04231 1.533135 -2.008823      2.294612 0.02 
1 1 1 -18 6  23 o 23.82176 1.481257  79.97691       9.809817 17.41007      -85.5  85.78272       14.85503 75.48710       13.06338 24.55133 2.188567 23.04626 2.050200 1.505070       2.998857 0.03 
1 1 1 -18 6  24 o 25.23462 1.343633  89.69444       9.438867 25.68354      54.5   94.94695       13.11201 84.04500       13.59843 25.87705 1.825321 24.29646 2.021547 1.580591       2.723682 0.06 
1 1 1 -18 6  25 o 23.13993 1.422495  75.66389       9.152069 10.94758      -2.0   73.58306       12.83801 77.81419       13.05057 22.67966 2.048099 23.33430 2.021743 -0.6546383     2.877873 0.03 
1 1 1 -18 6  26 o 25.17751 1.973686  90.76632       13.77269 16.63094      152.5  90.76632       13.77269 0.000000       0.000000 25.17751 1.973686 ?        ?        ?              ?        0.05 
1 1 1 -18 6  27 o 8.236774 2.659882  9.726679       6.971056 14.38244      -82.6  5.246574       9.176150 15.84117       10.72005 7.514719 2.964853 10.32364 3.295040 -2.808923      4.432566 0.01 
1 1 1 -18 6  28 o 9.986192 2.820497  15.30381       8.213772 2.355633      -105.1 21.85545       11.37832 8.174583       11.86929 11.78334 3.316729 8.644339 3.383577 3.138997       4.738068 0.00 
1 1 1 -18 6  29 o 13.29372 2.928339  27.90910       10.58194 8.504003      31.1   28.55031       19.99580 27.65967       12.47147 12.89851 4.507240 13.01489 3.394880 -0.1163778     5.642732 0.02 
1 1 1 -18 6  30 o 12.97308 2.614319  26.47327       9.147958 14.52095      -171.4 29.55822       12.77081 23.22218       13.11020 13.24796 3.425253 11.67518 3.633029 1.572787       4.993121 0.03 
1 1 1 -18 6  31 o 17.09380 2.137148  44.67531       9.984264 8.126187      103.0  34.52113       13.99111 55.21210       14.25227 13.94428 3.574812 18.44520 2.857988 -4.500916      4.576830 0.03 
1 1 1 -18 6  32 o 7.116184 2.862673  6.196567       8.719580 4.663157      -107.1 -1.807265      12.61529 13.51827       12.06575 6.707290 3.055465 9.003078 3.441548 -2.295787      4.602187 0.01 
1 1 1 -18 6  33 o 14.43015 2.502545  34.54163       9.723801 1.698961      118.2  47.32887       13.98498 22.57395       13.52940 16.16305 3.210117 10.55891 3.706187 5.604144       4.903130 0.01 
1 1 1 -18 6  34 o 12.06243 3.770587  31.39176       14.10471 12.63827      21.1   31.39176       14.10471 0.000000       0.000000 12.06243 3.770587 ?        ?        ?              ?        0.03 
1 1 1 -18 6  35 o 5.651685 2.681816  -5.769068      11.41088 5.689996      -113.1 -15.41450      13.05390 25.47566       23.49458 5.277098 2.588966 9.589689 4.286339 -4.312592      5.007539 0.01 
1 1 1 -18 7  1  o 82.91489 1.455771  960.9979       33.72380 37.19502      -14.3  994.5170       49.39666 931.7355       46.15364 84.31966 2.096805 81.61850 2.023981 2.701157       2.914291 0.09 
1 1 1 -18 7  2  o 43.72174 1.716799  267.6897       20.93065 42.52710      -177.8 270.2254       45.17432 266.9965       23.61881 43.73230 3.732902 43.65020 1.941552 0.8210373E-01  4.207633 0.06 
1 1 1 -18 7  3  f 107.6970 1.800697  1621.903       54.18201 78.09087      -85.1  1638.633       67.56185 1591.752       90.70005 108.2216 2.234481 106.5479 3.049994 1.673721       3.780921 0.26 
1 1 1 -18 7  4  o 50.34145 1.562076  354.6384       21.94385 56.43199      75.6   352.4527       28.07183 358.0725       35.18614 50.15752 2.007252 50.51682 2.500788 -0.3592987     3.206712 0.10 
1 1 1 -18 7  5  o 53.31717 1.965616  398.1517       29.23025 70.75870      14.2   398.1517       29.23025 0.000000       0.000000 53.31717 1.965616 ?        ?        ?              ?        0.14 
1 1 1 -18 7  6  o 50.42895 1.516002  355.8512       21.33522 42.40545      -90.7  370.5747       27.80588 334.7739       33.26881 51.43583 1.938375 48.84364 2.445695 2.592190       3.120692 0.08 
1 1 1 -18 7  7  o 35.29357 1.404823  174.4050       13.82482 42.68893      93.8   160.1583       20.96767 185.3616       18.38787 33.75659 2.235810 36.36046 1.815798 -2.603874      2.880273 0.06 
1 1 1 -18 7  8  o 139.2985 1.766346  2713.776       68.74372 18.86970      -1.1   2796.160       100.5191 2641.390       94.22267 141.3094 2.546049 137.3544 2.455286 3.954971       3.537060 0.11 
1 1 1 -18 7  9  o 35.67108 1.361937  178.1391       13.54833 30.54477      -21.6  179.5347       20.55163 177.0665       18.01788 35.76041 2.065786 35.53279 1.821019 0.2276230      2.753830 0.05 
1 1 1 -18 7  10 o 199.7051 2.634657  5587.325       147.0023 108.6540      84.5   5643.223       257.1937 5560.205       179.1490 200.1157 4.600111 199.0790 3.220907 1.036758       5.615626 0.66 
1 1 1 -18 7  11 o 189.5161 2.196230  5028.000       116.2880 88.06326      -81.5  5123.469       167.9690 4940.121       161.1547 191.0938 3.146094 187.6619 3.073661 3.431870       4.398329 0.58 
1 1 1 -18 7  12 o 26.48585 1.552321  98.44385       11.43664 30.41473      82.2   115.1019       17.72259 86.55682       14.97104 28.58385 2.237003 24.76836 2.185843 3.815491       3.127634 0.04 
1 1 1 -18 7  13 o 43.52645 1.527208  265.3021       18.54338 21.19530      69.0   262.2046       34.59061 266.5512       21.96649 43.13644 2.886756 43.60787 1.806870 -0.4714317     3.405604 0.04 
1 1 1 -18 7  14 o 156.0634 1.898389  3409.297       82.77461 77.06158      -92.6  3448.182       118.4714 3372.210       115.6998 156.7873 2.704529 155.0584 2.670708 1.728897       3.800941 0.48 
1 1 1 -18 7  15 o 60.77145 1.296797  516.4570       22.01823 74.06307      131.5  502.6517       31.46574 529.7025       30.82123 59.88967 1.882848 61.49027 1.795967 -1.600601      2.602040 0.21 
1 1 1 -18 7  16 o 66.24870 1.282742  613.8078       23.74255 4.484536      148.7  606.4086       34.61689 620.3802       32.62560 65.77776 1.885587 66.54617 1.756323 -0.7684021     2.576841 0.01 
1 1 1 -18 7  17 o 53.32261 2.529661  400.0863       37.57893 21.01232      -120.4 0.000000       0.000000 400.0863       37.57893 ?        ?        53.32261 2.529661 ?              ?        0.06 
1 1 1 -18 7  18 o 46.48851 1.154231  302.2740       14.99164 16.45619      122.7  321.5849       26.45210 293.1362       18.19612 47.85315 1.982808 45.74376 1.425498 2.109383       2.442043 0.04 
1 1 1 -18 7  19 o 79.15921 1.221735  876.7037       27.02024 43.84717      171.9  887.3099       45.31688 870.8530       33.65759 79.50107 2.041906 78.86044 1.527612 0.6406326      2.550094 0.18 
1 1 1 -18 7  20 o 66.88225 1.355719  626.3071       25.33327 16.21955      -8.8   582.0826       62.01234 635.1661       27.75491 63.98312 3.482104 67.33957 1.475226 -3.356449      3.781712 0.07 
1 1 1 -18 7  21 o 10.35323 2.113982  15.61709       5.907841 17.71319      50.5   9.092529       7.632941 25.36589       9.330216 8.287770 2.788251 13.18019 2.625980 -4.892424      3.830158 0.01 
1 1 1 -18 7  22 o 40.27080 1.122684  227.2729       12.61928 14.87809      -106.5 219.1848       18.11572 234.8973       17.58867 39.47437 1.646204 40.88395 1.542585 -1.409580      2.256005 0.04 
1 1 1 -18 7  23 f 33.52003 1.215957  157.7511       11.36876 18.02744      28.0   167.2685       16.32930 148.7982       15.83768 34.43626 1.702508 32.46499 1.752583 1.971268       2.443375 0.05 
1 1 1 -18 7  24 f 36.22871 1.322842  184.6445       13.36725 16.36997      176.5  198.9641       21.47220 175.5832       17.08078 37.42558 2.061474 35.23676 1.740391 2.188820       2.697895 0.06 
1 1 1 -18 7  25 o 18.49491 1.581105  48.61834       8.091743 25.76443      -60.8  55.58955       10.69043 39.26660       12.38190 19.69774 1.968886 16.28805 2.823121 3.409691       3.441878 0.05 
1 1 1 -18 7  26 o 39.68112 1.251706  221.9884       13.85969 3.160745      149.0  240.7388       19.84744 204.1427       19.36269 41.15577 1.729946 37.85138 1.836416 3.304394       2.522922 0.02 
1 1 1 -18 7  27 o 36.26282 1.762829  188.0195       17.80653 2.060757      -96.7  197.0300       18.69795 100.2221       58.36591 37.10083 1.809303 21.88910 7.696651 15.21173       7.906455 0.01 
1 1 1 -18 7  28 o 19.51588 2.181036  56.07296       11.68909 14.51030      -166.6 64.96867       21.86114 52.51141       13.83253 19.88374 4.072298 18.61083 2.742371 1.272903       4.909604 0.04 
1 1 1 -18 7  29 o 27.90168 1.526789  112.0923       11.85665 22.74738      155.7  134.4119       17.18207 91.80252       16.38218 30.21066 2.047758 24.70224 2.404070 5.508415       3.157984 0.10 
1 1 1 -18 7  30 o 14.37635 2.421390  32.02090       9.380527 6.341140      93.0   39.56001       13.52573 25.03417       13.02081 15.46387 3.234761 12.05112 3.595435 3.412743       4.836407 0.02 
1 1 1 -18 7  31 o 18.39005 1.996785  51.26734       10.09499 11.61105      10.7   69.10875       14.52797 34.61000       14.03761 20.90150 2.539875 13.87636 3.592846 7.025145       4.399944 0.04 
1 1 1 -18 7  32 o 9.925249 3.076180  17.39494       9.409782 24.57517      -95.6  20.90894       13.43974 14.01598       13.17897 10.47385 3.692446 9.107323 3.565201 1.366527       5.132720 0.05 
1 1 1 -18 7  33 o 4.759131 2.275393  -8.177435      8.537910 14.05542      64.2   -6.328572      12.22081 -9.940295      11.93319 5.972576 2.816453 5.577296 2.672853 0.3952794      3.882853 0.01 
1 1 1 -18 7  34 o 7.680162 3.174814  9.335198       11.08453 6.542488      157.8  16.62569       12.92637 -10.91978      21.54587 9.053699 3.534753 7.065565 3.435617 1.988134       4.929294 0.01 
1 1 1 -18 8  1  o 81.41924 1.447167  926.6664       32.91976 32.62573      -114.4 977.9683       48.40716 882.5262       44.90139 83.61349 2.072156 79.40544 2.025599 4.208054       2.897737 0.08 
1 1 1 -18 8  2  o 73.82756 1.413282  761.8961       29.15131 37.76416      154.0  763.8580       42.51284 760.1550       40.04969 73.86726 2.061970 73.69640 1.946805 0.1708527      2.835802 0.09 
1 1 1 -18 8  3  o 77.90163 1.664630  848.5256       36.23056 35.63914      98.5   885.5372       72.05364 836.0012       41.91476 79.41575 3.254314 77.28767 1.942631 2.128082       3.790036 0.09 
1 1 1 -18 8  4  o 32.81801 1.799907  151.0680       16.44020 31.10387      -0.4   142.9684       20.88180 164.2741       26.66386 31.87471 2.361602 34.13149 2.821305 -2.256783      3.679257 0.03 
1 1 1 -18 8  5  o 45.80577 1.354014  293.5437       17.30920 75.19595      -103.7 303.9134       26.71858 286.0442       22.72200 46.56364 2.058879 45.18974 1.803304 1.373905       2.736948 0.12 
1 1 1 -18 8  6  o 110.4024 1.554881  1704.162       47.96080 44.49681      -12.0  1740.422       70.11537 1672.277       65.74865 111.5183 2.250381 109.3217 2.152632 2.196648       3.114168 0.18 
1 1 1 -18 8  7  o 114.8215 1.585184  1843.450       50.85265 91.37730      69.7   1918.886       75.18759 1779.849       69.03829 117.0872 2.298401 112.7756 2.191109 4.311592       3.175469 0.37 
1 1 1 -18 8  8  o 70.51476 1.546762  695.2546       30.47295 65.61378      -167.0 702.9429       38.59845 682.5339       49.64898 70.85739 1.951586 69.76477 2.551500 1.092621       3.212295 0.18 
1 1 1 -18 8  9  o 136.1904 1.988183  2595.223       75.65083 30.22246      86.9   2589.580       131.0272 2598.045       92.65434 135.7776 3.456812 136.2095 2.434711 -0.4319305     4.228164 0.16 
1 1 1 -18 8  10 o 60.82121 1.291700  517.1365       21.94965 7.475389      -161.1 540.2746       33.02024 498.8183       29.38055 62.11151 1.905070 59.68968 1.763707 2.421829       2.596142 0.02 
1 1 1 -18 8  11 o 40.04822 1.347142  224.4931       15.05182 45.99441      -61.9  234.5448       22.78281 216.7076       20.05089 40.88870 2.000384 39.31343 1.830526 1.575268       2.711524 0.08 
1 1 1 -18 8  12 o 57.66306 1.291841  464.8779       20.81217 18.96760      57.7   462.6515       30.61561 466.7907       28.37737 57.46485 1.909561 57.73414 1.761314 -0.2692871     2.597816 0.05 
1 1 1 -18 8  13 o 80.94653 1.897105  917.1224       42.90426 94.10866      119.3  0.000000       0.000000 917.1224       42.90426 ?        ?        80.94653 1.897105 ?              ?        0.32 
1 1 1 -18 8  14 o 76.03870 1.549842  808.8590       32.92553 71.80791      -132.4 862.4296       60.99529 786.8302       39.11369 78.34157 2.791180 74.97186 1.867324 3.369713       3.358212 0.25 
1 1 1 -18 8  15 o 77.19273 2.700578  837.4122       58.15332 48.04164      17.6   0.000000       0.000000 837.4122       58.15332 ?        ?        77.19273 2.700578 ?              ?        0.18 
1 1 1 -18 8  16 o 92.27454 1.267409  1190.862       32.67453 18.81958      -132.0 1180.839       52.77377 1197.093       41.60888 91.79611 2.057704 92.48186 1.610344 -0.6857452     2.612921 0.09 
1 1 1 -18 8  17 o 67.09415 1.169173  629.5837       21.91665 24.10249      -104.8 622.7694       36.14555 633.5457       27.56111 66.63399 1.943626 67.28262 1.466166 -0.6486359     2.434609 0.08 
1 1 1 -18 8  18 o 55.97878 1.358677  438.5362       21.24958 6.556117      92.3   447.7127       31.46957 430.8456       28.80924 56.46788 1.997852 55.41112 1.863556 1.056763       2.732079 0.02 
1 1 1 -18 8  19 o 91.55029 1.442251  1173.532       36.89022 39.60377      -41.4  1127.499       80.27103 1185.857       41.53645 89.27358 3.223581 92.00295 1.615908 -2.729370      3.605917 0.20 
1 1 1 -18 8  20 o 56.08506 1.199302  440.2632       18.79258 60.53714      156.3  483.3125       34.35048 421.8749       22.45022 58.60950 2.101151 54.85580 1.466144 3.753700       2.562111 0.21 
1 1 1 -18 8  21 f 48.11872 1.259274  324.5163       16.91500 42.14980      10.7   302.5372       31.39403 333.5068       20.07868 46.24886 2.438216 48.75149 1.475831 -2.502632      2.850083 0.14 
1 1 1 -18 8  22 o 40.85789 1.106852  233.9793       12.62339 23.01677      -167.0 236.9990       18.31117 231.2446       17.42604 41.04704 1.599763 40.55506 1.540754 0.4919777      2.221073 0.07 
1 1 1 -18 8  23 o 19.43770 1.454951  53.38344       7.844072 14.95582      58.6   58.33810       10.51555 47.16786       11.77785 20.25140 1.879979 18.08282 2.389689 2.168583       3.040548 0.03 
1 1 1 -18 8  24 o 8.587979 2.399054  10.81827       5.976909 15.83677      -122.5 12.80029       7.416428 7.145840       10.09528 9.343463 2.693630 8.261736 3.150484 1.081727       4.145020 0.01 
1 1 1 -18 8  25 o 21.35334 1.615302  64.78820       9.565271 9.112086      -61.5  81.38154       14.27437 51.26466       12.88651 23.79605 2.170928 18.73934 2.525570 5.056719       3.330380 0.02 
1 1 1 -18 8  26 o 36.74850 1.280348  190.6267       13.12546 20.59232      47.8   207.6055       18.65503 173.9817       18.47075 38.18124 1.753461 34.88646 1.902230 3.294777       2.587104 0.09 
1 1 1 -18 8  27 o 29.16231 1.755198  121.9387       14.23456 33.59336      146.5  111.3749       27.53152 125.7929       16.62977 26.65372 3.804977 29.49443 2.030456 -2.840708      4.312842 0.14 
1 1 1 -18 8  28 o 11.78946 3.261159  22.16072       11.10378 3.918795      -93.8  22.16072       11.10378 0.000000       0.000000 11.78946 3.261159 ?        ?        ?              ?        0.01 
1 1 1 -18 8  29 o 14.92652 2.231936  33.66964       9.022535 4.048670      26.8   41.44040       12.75723 25.89263       12.76236 16.18512 2.928969 12.44148 3.516384 3.743639       4.576441 0.01 
1 1 1 -18 8  30 o 13.65823 2.561252  29.42789       9.414703 7.072188      26.3   45.67772       13.46784 13.89807       13.16609 16.78290 2.981463 9.532866 3.606577 7.250036       4.679372 0.02 
1 1 1 -18 8  31 o 5.702863 2.544898  -1.086576      8.246634 2.176853      -96.3  -2.612085      11.58091 0.4826925      11.74584 6.442711 2.932058 6.879710 3.055623 -0.4369993     4.234831 0.00 
1 1 1 -18 8  32 o 17.49299 2.210022  48.31648       10.56056 12.70330      -15.1  54.01254       15.22438 43.03398       14.66130 17.43824 3.244194 15.20804 3.520200 2.230199       4.787129 0.04 
1 1 1 -18 8  33 f 5.666114 2.572798  -1.324848      8.854293 5.769128      118.6  13.09857       12.60752 -15.36281      12.43792 8.595313 3.447569 5.268567 2.572543 3.326746       4.301594 0.01 
1 1 1 -18 8  34 o 7.564748 3.601007  -0.4571870     20.90141 4.597309      -99.1  0.000000       0.000000 -0.4571870     20.90141 ?        ?        7.564748 3.601007 ?              ?        0.01 
1 1 1 -18 9  1  o 98.36143 1.531988  1352.618       42.10088 26.43535      -48.1  1378.705       60.96659 1328.837       58.20840 99.26378 2.198317 97.45637 2.137788 1.807411       3.066388 0.08 
1 1 1 -18 9  2  o 134.0394 2.005223  2513.271       75.09412 15.06566      -140.0 2522.740       128.3917 2508.347       92.58105 134.0720 3.430401 133.8601 2.475484 0.2118835      4.230328 0.06 
1 1 1 -18 9  3  o 80.64827 1.655360  909.4562       37.29909 47.69376      108.3  924.6121       46.85806 883.2455       61.62138 81.27000 2.065358 79.36071 2.783479 1.909286       3.466044 0.12 
1 1 1 -18 9  4  o 47.79501 1.635720  319.7883       21.81031 52.89597      129.7  399.5134       49.63443 300.7105       24.28002 53.26838 3.352049 46.32950 1.879677 6.938877       3.843101 0.09 
1 1 1 -18 9  5  o 16.99665 2.158398  41.07090       10.01874 31.96972      -96.4  30.13954       16.21769 47.81739       12.74062 14.41604 3.922789 18.30346 2.561450 -3.887423      4.685009 0.02 
1 1 1 -18 9  6  o 83.32466 1.397340  970.6130       32.53019 32.82404      112.6  1001.662       48.38830 945.0081       43.94175 84.61141 2.046919 82.19191 1.913540 2.419502       2.802055 0.10 
1 1 1 -18 9  7  o 56.50612 1.321487  446.3426       20.86264 44.56678      -114.9 466.3443       32.23044 431.9185       27.37022 57.69827 2.002403 55.54274 1.766007 2.155521       2.669906 0.10 
1 1 1 -18 9  8  o 63.82110 1.450076  569.4874       25.85627 42.68949      84.8   553.2459       44.83562 577.5803       31.64926 62.79534 2.560926 64.23549 1.765182 -1.440151      3.110340 0.11 
1 1 1 -18 9  9  o 84.97342 1.623065  1009.818       38.53275 71.85000      -116.6 988.1840       47.80077 1049.964       65.11507 84.03074 2.036038 86.51745 2.697105 -2.486710      3.379323 0.24 
1 1 1 -18 9  10 o 51.36790 1.301992  369.1320       18.67071 92.67484      -1.6   381.0487       28.21231 359.8457       24.90467 52.14651 1.939815 50.68704 1.761301 1.459473       2.620126 0.19 
1 1 1 -18 9  11 o 20.80553 1.822891  61.03136       10.48926 16.30953      -178.9 48.21064       16.76949 69.27126       13.44387 18.23339 3.417391 22.13313 2.203288 -3.899736      4.066084 0.01 
1 1 1 -18 9  12 o 47.24243 1.318080  312.3091       17.38041 43.01367      130.7  306.1403       26.02014 317.2787       23.35458 46.72120 1.997969 47.58570 1.759678 -0.8645020     2.662395 0.09 
1 1 1 -18 9  13 o 37.68268 1.612890  199.0267       16.94149 21.65365      137.0  184.5362       32.83784 204.2825       19.77666 36.08488 3.293419 38.15720 1.860703 -2.072323      3.782701 0.04 
1 1 1 -18 9  14 o 46.86972 1.328433  307.4678       17.37819 41.66952      -92.9  287.2982       24.95631 326.4544       24.21345 45.25070 1.978771 48.25868 1.799001 -3.007980      2.674311 0.09 
1 1 1 -18 9  15 o 22.03234 1.548966  68.26053       9.474080 15.07672      -108.5 76.92352       27.02251 67.04644       10.11620 22.94231 4.375411 21.82252 1.671944 1.119785       4.683975 0.02 
1 1 1 -18 9  16 o 24.83802 1.423647  86.60361       9.838004 34.37765      78.0   55.54656       18.34011 99.15050       11.65708 19.56058 3.483634 26.56841 1.577513 -7.007830      3.824167 0.04 
1 1 1 -18 9  17 f 59.87352 1.176257  501.4211       19.67649 28.50839      -109.8 466.8664       32.84522 520.7640       24.57415 57.66423 2.041930 60.99796 1.441957 -3.333725      2.499744 0.09 
1 1 1 -18 9  18 o 43.37994 1.332085  263.6055       16.12563 51.73863      112.1  274.2358       42.62500 261.8300       17.42036 43.89717 3.504579 43.22298 1.444582 0.6741982      3.790632 0.12 
1 1 1 -18 9  19 o 33.23354 1.305913  154.8462       12.10195 51.40734      44.6   159.6219       23.22291 153.0658       14.17949 33.58595 2.492614 33.01819 1.541334 0.5677605      2.930672 0.10 
1 1 1 -18 9  20 f 56.70418 1.359270  450.3866       21.53434 60.47239      -79.9  483.4978       35.34948 430.8480       27.15455 58.59142 2.163138 55.38297 1.757136 3.208450       2.786879 0.22 
1 1 1 -18 9  21 o 58.75459 1.084374  483.2847       17.80048 17.01032      167.6  518.7798       26.76816 455.1447       23.83392 60.78063 1.577647 56.94291 1.499419 3.837715       2.176518 0.07 
1 1 1 -18 9  22 f 41.25655 1.111348  238.6444       12.79846 6.394562      59.5   244.7962       18.57310 233.0820       17.66086 41.70503 1.596939 40.70122 1.555944 1.003811       2.229614 0.02 
1 1 1 -18 9  23 o 42.06822 1.464840  249.1605       17.19064 18.91615      -162.7 224.5012       28.39776 263.4236       21.59742 39.60344 2.580548 43.17387 1.794394 -3.570427      3.143100 0.08 
1 1 1 -18 9  24 o 11.30850 2.038684  18.68182       6.204278 21.10545      10.7   20.14220       7.872525 16.28804       10.07913 11.65676 2.492748 10.52568 3.168672 1.131081       4.031659 0.03 
1 1 1 -18 9  25 o 21.74154 1.467123  67.01682       8.859662 28.33982      113.4  71.36591       11.98719 61.78092       13.15266 22.31923 1.941632 20.64204 2.320763 1.677185       3.025867 0.07 
1 1 1 -18 9  26 o 22.88492 2.170285  75.90372       13.71057 20.73450      -167.7 0.000000       0.000000 75.90372       13.71057 ?        ?        22.88492 2.170285 ?              ?        0.06 
1 1 1 -18 9  27 o 11.72531 2.374271  20.72326       7.510887 22.87401      -85.2  22.93513       9.693077 17.39954       11.88208 12.18203 2.891517 10.68327 3.474439 1.498758       4.520243 0.04 
1 1 1 -18 9  28 o 34.89999 1.379503  173.8850       13.42464 31.13027      36.8   197.5432       18.86391 149.6079       19.10907 36.90117 1.835464 31.87445 2.158516 5.026716       2.833394 0.17 
1 1 1 -18 9  29 o 15.14186 3.098160  37.10051       12.66460 14.13517      163.9  37.10051       12.66460 0.000000       0.000000 15.14186 3.098160 ?        ?        ?              ?        0.04 
1 1 1 -18 9  30 o 15.72736 2.246121  38.07994       9.589579 16.82960      -84.5  56.27162       13.74538 20.82910       13.38522 18.81642 2.691174 10.89831 3.692285 7.918105       4.568959 0.05 
1 1 1 -18 9  31 o 9.016668 3.028578  13.73373       9.005669 6.722429      -156.4 14.80573       12.87646 12.70728       12.59992 9.350669 3.559921 8.931803 3.489060 0.4188662      4.984633 0.01 
1 1 1 -18 9  32 o 7.442906 2.966165  7.802466       9.271559 13.16584      142.7  14.71098       13.26240 1.198748       12.96654 9.098410 3.572077 7.022284 3.157939 2.076126       4.767841 0.02 
1 1 1 -18 9  33 o 9.699816 4.256896  20.94963       22.15539 9.091800      -20.8  0.000000       0.000000 20.94963       22.15539 ?        ?        9.699816 4.256896 ?              ?        0.02 
1 1 1 -18 9  34 o 6.494223 2.944257  1.597665       11.54101 10.49707      103.9  2.442468       13.32794 -0.9344260     23.07411 6.873922 3.134921 7.653400 3.680518 -0.7794785     4.834660 0.01 
1 1 1 -18 10 1  o 136.1656 2.070472  2594.138       78.76759 11.73679      -176.7 2658.757       98.68827 2480.726       130.7422 137.7939 2.563449 132.9136 3.523863 4.880325       4.357624 0.05 
1 1 1 -18 10 2  o 93.21623 1.678819  1215.097       43.72261 50.16248      105.8  1205.415       73.52559 1220.394       54.38282 92.71202 2.841874 93.39317 2.084183 -0.6811447     3.524211 0.15 
1 1 1 -18 10 3  o 178.7943 2.128274  4473.173       106.3143 24.25189      -22.5  4559.167       153.9931 4394.860       146.9560 180.3444 3.056243 177.0818 2.970315 3.262619       4.261854 0.14 
1 1 1 -18 10 4  o 88.05457 1.450615  1084.001       35.68739 43.33789      -139.2 1141.078       53.26676 1037.516       48.07136 90.30292 2.111269 86.11514 1.998002 4.187775       2.906798 0.13 
1 1 1 -18 10 5  o 112.2305 1.583909  1761.266       49.66516 74.30061      82.8   1771.236       71.92312 1752.179       68.66444 112.4882 2.288499 111.8904 2.196485 0.5978241      3.172030 0.28 
1 1 1 -18 10 6  o 54.81711 1.780793  420.7475       27.23728 113.1461      -104.5 0.000000       0.000000 420.7475       27.23728 ?        ?        54.81711 1.780793 ?              ?        0.22 
1 1 1 -18 10 7  o 159.2552 1.941701  3548.564       86.39465 96.05064      -32.2  3517.997       122.6945 3578.624       121.6729 158.4385 2.771747 159.8064 2.725140 -1.367935      3.887026 0.50 
1 1 1 -18 10 8  o 146.9233 1.834795  3019.984       75.31633 73.34645      52.8   3096.438       110.0086 2952.530       103.3314 148.6525 2.648767 145.1737 2.547614 3.478729       3.675093 0.39 
1 1 1 -18 10 9  o 240.0400 2.672505  8075.866       179.2309 24.68767      -148.0 8240.563       259.6165 7925.891       247.7419 242.0493 3.838995 237.4263 3.734735 4.623077       5.355943 0.23 
1 1 1 -18 10 10 o 198.3266 2.642269  5513.654       146.4094 47.97501      126.5  5518.744       180.3412 5503.813       250.7564 198.2413 3.256040 197.4853 4.544714 0.7560577      5.590726 0.37 
1 1 1 -18 10 11 o 99.10214 1.480290  1373.575       40.98649 78.80585      99.3   1460.753       61.76260 1304.971       54.78923 102.1311 2.164496 96.54603 2.031187 5.585075       2.968293 0.32 
1 1 1 -18 10 12 o 82.10197 2.012682  943.8345       46.16784 70.93829      -55.5  995.5370       70.30467 904.6343       61.21698 84.14996 2.995109 80.25442 2.734179 3.895546       4.055417 0.25 
1 1 1 -18 10 13 o 79.17641 1.374309  876.7661       30.40122 40.70639      19.3   899.8199       44.76478 857.0308       41.41768 80.15801 1.998843 78.23879 1.894754 1.919220       2.754173 0.15 
1 1 1 -18 10 14 o 78.75659 1.374863  867.6038       30.25222 66.22828      173.9  899.9982       44.67070 840.1595       41.11620 80.15569 1.994700 77.45502 1.899995 2.700661       2.754780 0.25 
1 1 1 -18 10 15 o 101.5251 1.328619  1441.851       37.68640 36.00877      24.7   1490.673       62.93670 1414.561       47.05508 103.1100 2.184704 100.5193 1.675507 2.590675       2.753226 0.18 
1 1 1 -18 10 16 o 52.24830 1.288479  381.9064       18.80877 9.077756      -162.9 344.7045       42.98207 390.7174       20.91788 49.36586 3.132533 52.82050 1.418723 -3.454639      3.438828 0.02 
1 1 1 -18 10 17 o 86.90102 1.390945  1056.951       33.77114 57.11518      80.0   1026.856       70.34937 1065.963       38.49696 85.32124 2.955619 87.24680 1.579305 -1.925560      3.351103 0.25 
1 1 1 -18 10 18 o 77.00538 1.226990  829.7708       26.39811 11.81849      1.2    836.4240       45.33277 826.3571       32.47156 77.15858 2.104859 76.81301 1.513065 0.3455734      2.592257 0.05 
1 1 1 -18 10 19 o 51.48789 1.200798  371.0521       17.27372 64.29203      -117.7 432.0239       33.24869 348.5109       20.21615 55.39753 2.152288 49.85604 1.452892 5.541489       2.596775 0.21 
1 1 1 -18 10 20 o 30.56727 1.386777  131.2044       11.81249 37.52888      148.1  150.5258       24.48066 125.3405       13.48637 32.51940 2.719322 29.84589 1.623446 2.673512       3.167063 0.08 
1 1 1 -18 10 21 o 54.07277 1.713140  411.3609       25.84842 53.40208      -25.4  406.0364       34.44037 418.2287       39.11450 53.56752 2.306611 54.27865 2.586721 -0.7111282     3.465773 0.21 
1 1 1 -18 10 22 o 6.826088 2.333112  6.082359       5.346087 23.07059      81.3   7.670015       6.419337 2.488838       9.657661 7.585896 2.557021 7.209704 2.970206 0.3761926      3.919245 0.01 
1 1 1 -18 10 23 o 50.29786 1.117778  354.9156       15.70782 21.81022      174.8  373.1006       22.89999 338.7568       21.58657 51.43329 1.595533 49.01163 1.578485 2.421658       2.244401 0.11 
1 1 1 -18 10 24 o 17.08295 1.558334  41.51991       7.355821 13.71533      -43.6  39.30414       9.578005 44.70594       11.48520 16.48663 2.129030 17.52195 2.409855 -1.035320      3.215613 0.03 
1 1 1 -18 10 25 o 31.50158 1.849047  141.6227       16.20232 13.18338      94.3   0.000000       0.000000 141.6227       16.20232 ?        ?        31.50158 1.849047 ?              ?        0.05 
1 1 1 -18 10 26 o 24.24061 1.418433  83.50184       9.564481 23.49332      -121.0 87.41560       13.11294 79.05261       13.98121 24.63332 1.920479 23.31997 2.170814 1.313353       2.898391 0.08 
1 1 1 -18 10 27 o 18.26982 1.744158  48.30020       8.794959 26.64877      27.6   51.10435       12.00296 45.04921       12.92394 18.53604 2.372004 17.19360 2.785635 1.342445       3.658711 0.07 
1 1 1 -18 10 28 o 24.94288 1.550487  89.70908       10.75160 5.089103      173.4  107.4154       14.74027 69.57905       15.71677 27.05442 1.963460 21.28645 2.703619 5.767977       3.341367 0.02 
1 1 1 -18 10 29 o 8.233514 2.880325  10.09988       8.167206 19.84110      -154.3 5.117119       11.18788 15.78472       11.95011 7.666019 3.181139 9.918220 3.483020 -2.252201      4.717104 0.03 
1 1 1 -18 10 30 o 9.715746 3.533429  15.80595       12.40928 12.30324      7.8    15.80595       12.40928 0.000000       0.000000 9.715746 3.533429 ?        ?        ?              ?        0.02 
1 1 1 -18 10 31 o 8.861659 3.051314  13.36738       9.148601 12.89959      46.4   4.858748       12.84554 22.12569       13.03264 7.596286 3.288717 10.79790 3.643392 -3.201616      4.908153 0.02 
1 1 1 -18 10 32 o 7.992166 3.711087  1.627845       19.89372 12.76125      -125.3 0.000000       0.000000 1.627845       19.89372 ?        ?        7.992166 3.711087 ?              ?        0.02 
1 1 1 -18 10 33 f 12.92884 3.371531  32.88174       12.30268 2.768275      -16.2  40.17318       14.70693 15.88696       22.45294 13.86836 3.719374 9.098465 4.117623 4.769897       5.548744 0.01 
1 1 1 -18 10 34 o 6.298495 2.977190  -3.773378      13.80531 3.449773      24.4   -3.773378      13.80531 0.000000       0.000000 6.298495 2.977190 ?        ?        ?              ?        0.00 
1 1 1 -18 11 1  o 26.86949 2.200428  101.7206       16.37420 33.46546      23.5   106.2815       19.87576 92.08670       28.88679 27.42122 2.626400 25.24914 4.245377 2.172079       4.992114 0.03 
1 1 1 -18 11 2  o 107.9469 1.591173  1629.428       47.98865 44.12256      41.5   1698.609       70.88212 1570.886       65.20515 110.1545 2.303158 105.9416 2.202950 4.212906       3.187088 0.15 
1 1 1 -18 11 3  o 41.82129 1.468973  244.8418       17.13749 51.82394      -121.8 241.1707       25.47365 247.8771       23.16294 41.45116 2.207561 42.04459 1.977385 -0.5934296     2.963676 0.07 
1 1 1 -18 11 4  o 60.23007 1.379220  507.1608       23.20907 28.16807      16.2   490.3319       34.01120 521.8268       31.75046 59.15829 2.060912 61.04680 1.863740 -1.888508      2.778648 0.06 
1 1 1 -18 11 5  o 45.06132 1.493690  284.2308       18.77910 40.47233      7.7    289.3226       33.00593 281.7935       22.83550 45.36957 2.614931 44.84486 1.826403 0.5247116      3.189610 0.07 
1 1 1 -18 11 6  o 61.58210 1.342767  530.1879       23.10287 27.45705      -165.2 527.9763       34.66237 531.9557       30.98998 61.38982 2.023695 61.63918 1.801440 -0.2493668     2.709341 0.06 
1 1 1 -18 11 7  o 62.75153 1.564256  550.6943       27.42477 71.71824      41.9   584.3743       57.97838 540.9865       31.12725 64.44588 3.230330 62.15934 1.794231 2.286545       3.695172 0.17 
1 1 1 -18 11 8  o 54.62574 1.332788  417.1983       20.34086 27.33855      28.9   401.3403       30.92915 429.2846       27.00180 53.50557 2.072910 55.36708 1.747731 -1.861507      2.711368 0.06 
1 1 1 -18 11 9  o 106.0095 1.528630  1571.742       45.27496 68.77526      166.8  1563.651       65.47489 1579.156       62.67383 105.6677 2.217797 106.2025 2.112228 -0.5347977     3.062700 0.29 
1 1 1 -18 11 10 o 88.37746 1.424139  1092.284       35.16454 64.53400      -86.4  1115.715       52.13411 1072.727       47.63077 89.26438 2.090417 87.54134 1.947438 1.723038       2.856984 0.24 
1 1 1 -18 11 11 o 10.48930 3.825705  12.58121       14.56191 34.09034      96.1   15.64443       29.58191 11.60155       16.72917 13.60379 5.336669 10.72915 4.063989 2.874640       6.707909 0.01 
1 1 1 -18 11 12 o 42.19818 1.614426  249.5193       18.99858 30.66763      84.6   258.9944       24.86649 236.2324       29.44654 42.95052 2.078386 40.95670 2.586559 1.993816       3.318128 0.06 
1 1 1 -18 11 13 o 19.97525 2.006388  56.45135       11.04594 26.19683      73.6   63.64981       18.20394 52.25638       13.89665 21.03886 3.197447 19.11178 2.675763 1.927076       4.169337 0.02 
1 1 1 -18 11 14 o 120.0873 1.446482  2017.736       48.53119 10.34910      -103.9 2019.313       78.91019 2016.777       61.54773 119.9775 2.354087 120.0007 1.835767 -0.2320099E-01 2.985258 0.06 
1 1 1 -18 11 15 o 28.14383 1.383915  111.0960       10.84850 33.39734      41.1   122.6231       27.13825 108.9036       11.83527 29.29759 3.377147 27.85177 1.526788 1.445820       3.706238 0.05 
1 1 1 -18 11 16 o 51.04444 1.179482  364.4614       16.82095 14.84623      91.1   368.9732       31.03949 362.5854       20.01470 51.23303 2.173409 50.87914 1.409344 0.3538895      2.590358 0.04 
1 1 1 -18 11 17 o 72.93529 1.324099  744.5056       26.98168 25.86107      -127.5 823.4713       61.00299 725.3005       30.08438 76.39180 2.863274 71.96983 1.496166 4.421974       3.230611 0.11 
1 1 1 -18 11 18 o 5.884081 2.485894  0.3794311      7.020549 5.297645      125.3  -2.368053      22.71925 0.6694828      7.381833 10.09251 4.371546 6.087974 2.559248 4.004533       5.065587 0.00 
1 1 1 -18 11 19 o 60.27797 1.218630  508.7150       20.52302 12.86609      1.2    535.2197       38.86554 498.4669       24.16713 61.61898 2.261396 59.63984 1.450367 1.979145       2.686536 0.05 
1 1 1 -18 11 20 o 18.15096 1.788504  46.74161       8.952146 40.12660      -78.5  65.71629       21.33296 42.68605       9.862548 21.11812 3.753158 17.28784 2.083898 3.830280       4.292881 0.05 
1 1 1 -18 11 21 o 14.20912 2.466284  29.40438       9.435947 30.46063      118.6  54.42172       18.86554 21.05777       10.89692 19.13766 3.661693 11.92651 3.202862 7.211148       4.864805 0.04 
1 1 1 -18 11 22 o 19.60206 1.760953  54.61216       9.541399 12.77798      12.5   60.70554       10.61396 28.95136       21.78129 20.65552 1.859077 14.14590 4.709291 6.509627       5.062962 0.02 
1 1 1 -18 11 23 f 37.46172 1.165482  197.2502       12.18360 17.02228      40.5   225.2144       17.57124 171.3562       16.90829 39.93220 1.578063 34.77933 1.745655 5.152874       2.353210 0.07 
1 1 1 -18 11 24 o 24.15230 1.971125  83.50352       13.18541 15.48237      -117.6 -24.88365      67.23012 87.83934       13.44655 14.57986 6.787698 24.77903 1.958204 -10.19918      7.064517 0.04 
1 1 1 -18 11 25 o 15.86862 1.737689  36.21177       7.578278 12.46965      -179.6 35.71732       9.702143 36.98549       12.13662 15.59704 2.295008 15.67541 2.877196 -0.7836819E-01 3.680397 0.02 
1 1 1 -18 11 26 o 35.68141 1.259802  180.2659       12.53929 21.08488      34.4   185.2431       17.47125 174.9786       18.00738 35.95247 1.744547 34.88282 1.854349 1.069653       2.545988 0.10 
1 1 1 -18 11 27 o 14.58234 1.978894  31.36895       7.854471 16.59421      161.2  32.93074       10.55027 29.42699       11.76446 14.64705 2.676722 13.60928 3.155534 1.037766       4.137902 0.04 
1 1 1 -18 11 28 o 16.24653 2.003695  39.26991       8.902511 24.75201      -79.3  47.17770       11.84396 28.99978       13.49761 17.55873 2.483557 13.11178 3.583199 4.446947       4.359744 0.07 
1 1 1 -18 11 29 o 19.96288 1.837156  59.08049       10.13177 12.67273      68.7   83.43951       14.46551 35.62310       14.19528 23.43978 2.235925 14.33749 3.560086 9.102292       4.203995 0.05 
1 1 1 -18 11 30 o 6.951865 2.808375  5.369453       8.430677 10.26757      68.9   -9.631996      11.79992 21.01232       12.04955 5.754007 2.729432 10.80806 3.497595 -5.054057      4.436549 0.01 
1 1 1 -18 11 32 o 5.900881 2.745392  -3.876757      10.97036 7.064389      62.0   -7.561502      13.14090 4.596696       19.92745 6.044787 2.871121 8.142068 3.757305 -2.097281      4.728708 0.01 
1 1 1 -18 11 33 o 14.67961 3.181862  41.05123       12.67264 9.418581      -115.2 44.59500       14.99132 32.17878       23.72080 14.59368 3.678492 10.48553 4.503684 4.108150       5.815021 0.03 
1 1 1 -18 11 34 o 7.616297 3.369013  8.683551       14.13590 5.595456      -20.1  8.683551       14.13590 0.000000       0.000000 7.616297 3.369013 ?        ?        ?              ?        0.01 
1 1 1 -18 12 1  o 102.5940 1.579954  1471.958       45.28739 49.96010      39.4   1462.406       64.74075 1481.111       63.37321 102.2020 2.267292 102.8597 2.205208 -0.6577072     3.162840 0.16 
1 1 1 -18 12 2  o 123.0762 1.972217  2119.647       67.81720 5.508943      -12.1  2094.147       82.86971 2171.352       118.0031 122.2808 2.425643 124.3155 3.400677 -2.034767      4.177122 0.02 
1 1 1 -18 12 3  o 131.9749 1.986820  2437.321       73.25892 51.04629      118.5  2539.927       129.2048 2388.705       88.93680 134.4490 3.442451 130.5951 2.437494 3.853821       4.218038 0.23 
1 1 1 -18 12 4  o 133.6261 1.757822  2497.818       65.62615 34.20957      145.8  2501.518       94.34792 2494.350       91.34377 133.6271 2.527127 133.4468 2.449965 0.1802216      3.519758 0.16 
1 1 1 -18 12 5  o 98.03122 1.506018  1343.878       41.24824 25.91037      -174.2 1357.545       60.49182 1332.001       56.39143 98.47075 2.198764 97.55223 2.069022 0.9185181      3.019175 0.09 
1 1 1 -18 12 6  o 36.55624 1.455859  187.1651       14.83960 9.814573      78.1   181.2881       23.03201 191.3364       19.40400 35.90543 2.308168 36.93008 1.886871 -1.024647      2.981261 0.01 
1 1 1 -18 12 7  o 32.24106 1.521447  145.6991       13.66628 60.66188      -122.9 130.3877       21.79942 155.6132       17.54130 30.39168 2.592031 33.29295 1.893622 -2.901268      3.210051 0.08 
1 1 1 -18 12 8  o 70.48344 1.577400  694.8875       31.06275 63.02115      -137.0 684.8256       62.02591 698.2558       35.88740 69.76088 3.190817 70.61565 1.820508 -0.8547745     3.673630 0.18 
1 1 1 -18 12 9  o 51.74997 1.581627  374.9723       22.84098 71.49903      90.5   359.7913       49.63586 379.0506       25.72674 50.45499 3.543653 52.01566 1.772863 -1.560665      3.962388 0.15 
1 1 1 -18 12 10 o 114.2420 1.855375  1826.869       59.21996 53.54178      -80.9  1874.002       74.91412 1748.349       96.69257 115.6409 2.318683 111.5151 3.106503 4.125771       3.876422 0.26 
1 1 1 -18 12 11 o 48.47176 1.349684  328.8470       18.26033 29.84558      -32.0  355.7464       28.81989 310.8054       23.60254 50.35519 2.052809 47.08650 1.797421 3.268688       2.728507 0.07 
1 1 1 -18 12 12 o 105.1424 1.529086  1546.796       44.91800 30.75286      -130.7 1559.809       65.59278 1535.304       61.63872 105.4892 2.225549 104.6756 2.107644 0.8136368      3.065164 0.15 
1 1 1 -18 12 13 o 58.53025 1.595433  479.8431       26.06540 29.03555      -106.8 462.2775       33.39610 507.2216       41.69361 57.39344 2.086151 60.06528 2.489877 -2.671844      3.248309 0.08 
1 1 1 -18 12 14 o 27.77234 1.412296  108.2062       10.92247 58.67060      34.9   132.2099       27.25701 103.6144       11.92149 30.45966 3.253197 27.16046 1.577816 3.299204       3.615633 0.08 
1 1 1 -18 12 15 o 32.74585 1.282482  150.2522       11.71056 12.85676      173.0  190.8259       24.45746 138.1833       13.33903 36.78518 2.392715 31.38032 1.526020 5.404852       2.837925 0.02 
1 1 1 -18 12 16 o 52.39832 1.185490  384.1038       17.35505 47.49519      -147.1 473.5345       33.95432 352.4772       20.19195 58.05211 2.096912 50.15665 1.442415 7.895462       2.545113 0.14 
1 1 1 -18 12 17 o 55.84415 1.433068  437.0253       22.34067 32.29859      9.0    0.000000       0.000000 437.0253       22.34067 ?        ?        55.84415 1.433068 ?              ?        0.11 
1 1 1 -18 12 18 o 17.27054 1.922928  42.39716       9.121373 13.62207      -152.9 42.60585       26.72306 42.36964       9.704169 17.04787 5.165461 17.24386 2.054613 -0.1959915     5.559084 0.01 
1 1 1 -18 12 19 o 59.25961 1.498877  492.8057       24.79630 14.30209      -165.0 517.5341       46.89980 483.2114       29.21324 60.39606 2.786916 58.62365 1.785676 1.772404       3.309915 0.06 
1 1 1 -18 12 20 o 66.36282 1.238315  617.2922       22.95974 31.78801      60.9   665.0602       43.64908 599.0199       26.99621 68.57103 2.281543 65.32648 1.479118 3.244545       2.719049 0.17 
1 1 1 -18 12 21 o 7.406640 2.677064  6.566387       7.108639 14.41603      -81.9  35.21572       19.06146 1.938192       7.661340 15.25774 4.292248 6.427502 2.646459 8.830233       5.042532 0.01 
1 1 1 -18 12 22 o 8.786703 2.150252  11.38839       5.234979 26.56280      -96.6  12.17023       6.575293 10.03482       8.651608 9.093231 2.507298 8.670017 2.967889 0.4232140      3.885216 0.02 
1 1 1 -18 12 23 o 15.85295 4.990176  39.25225       24.66156 32.90539      79.8   60.97736       67.81190 35.94093       26.47437 19.95573 7.998551 15.36697 5.192799 4.588763       9.536351 0.06 
1 1 1 -18 12 24 o 7.636748 2.349679  8.414428       5.501857 7.507552      -148.9 11.01897       6.624872 2.625193       9.876938 8.653752 2.560354 7.218153 2.991561 1.435599       3.937620 0.01 
1 1 1 -18 12 25 o 13.28018 2.035803  25.86071       7.313057 19.41529      -18.9  33.58130       9.184121 12.48397       12.08892 15.10079 2.245041 9.651677 3.490726 5.449112       4.150346 0.04 
1 1 1 -18 12 26 o 17.66173 1.709951  45.07271       8.332341 6.682501      102.0  58.90245       10.91611 25.76640       12.89765 20.10986 1.968057 12.69017 3.516422 7.419684       4.029698 0.02 
1 1 1 -18 12 27 o 36.32856 1.281521  188.0565       12.98685 21.15701      -54.7  210.1364       18.58659 166.9938       18.15343 38.08428 1.751490 33.81214 1.929666 4.272137       2.606018 0.12 
1 1 1 -18 12 28 o 12.44969 2.468490  24.15177       8.282780 4.476880      117.5  28.77824       10.89190 17.80753       12.75466 13.32141 2.998964 10.43572 3.602427 2.885693       4.687352 0.01 
1 1 1 -18 12 29 f 6.683188 2.733330  4.175227       8.102812 31.53621      89.2   -3.504447      10.96364 13.41906       12.02845 6.232772 2.842818 9.236460 3.457354 -3.003688      4.476038 0.04 
1 1 1 -18 12 30 o 9.555717 3.574236  16.00486       12.85065 22.33016      -87.4  0.000000       0.000000 16.00486       12.85065 ?        ?        9.555717 3.574236 ?              ?        0.04 
1 1 1 -18 12 31 o 7.977777 3.243279  9.383077       11.32583 7.623432      -103.3 10.18174       13.62457 7.596866       20.37552 8.335330 3.488652 8.648599 3.917427 -0.3132687     5.245658 0.01 
1 1 1 -18 12 32 o 11.11332 3.853646  27.24916       14.60241 2.132069      46.5   27.24916       14.60241 0.000000       0.000000 11.11332 3.853646 ?        ?        ?              ?        0.01 
1 1 1 -18 12 33 o 5.804766 2.788514  -8.447191      13.16356 4.461679      165.7  -8.447191      13.16356 0.000000       0.000000 5.804766 2.788514 ?        ?        ?              ?        0.00 
1 1 1 -18 13 1  o 146.0819 1.883635  2986.233       76.87832 15.10899      -92.3  3004.620       110.4282 2968.940       107.0932 146.3978 2.699820 145.5384 2.633743 0.8593903      3.771688 0.07 
1 1 1 -18 13 2  o 124.4566 1.930606  2167.713       67.13090 31.44384      -156.3 2146.525       113.6601 2179.063       83.19155 123.5905 3.294577 124.7224 2.387393 -1.131912      4.068646 0.13 
1 1 1 -18 13 3  o 26.81153 2.468718  101.5632       18.28537 81.43112      69.9   112.2342       23.99955 86.79678       28.23170 28.11014 3.107658 24.46981 4.285565 3.640331       5.293733 0.08 
1 1 1 -18 13 4  o 90.75951 1.483739  1151.964       37.62360 79.08389      -137.5 1184.590       55.48301 1124.189       51.19134 91.97981 2.159020 89.61481 2.044589 2.365005       2.973501 0.26 
1 1 1 -18 13 5  o 85.64804 1.449456  1025.839       34.68433 82.24178      -55.6  1061.710       51.70141 996.4847       46.77051 87.07920 2.125089 84.37441 1.984041 2.704788       2.907305 0.26 
1 1 1 -18 13 6  o 49.80089 1.388056  347.0812       19.29439 26.98772      89.9   386.5184       30.63653 321.1571       24.83924 52.49922 2.092894 47.86823 1.860836 4.630993       2.800521 0.05 
1 1 1 -18 13 7  o 115.4030 1.877127  1864.032       60.52315 22.54469      7.3    1911.630       114.9442 1845.773       71.19131 116.5290 3.534634 114.7923 2.219746 1.736702       4.173837 0.11 
1 1 1 -18 13 8  o 37.88503 2.211776  201.7444       23.30917 38.50795      -130.2 229.3574       45.51337 191.9269       27.13832 40.11971 4.118843 36.89770 2.650179 3.222008       4.897787 0.06 
1 1 1 -18 13 9  o 105.1863 1.542063  1547.849       45.31813 21.49987      28.0   1578.894       67.20417 1521.959       61.37130 106.1468 2.266098 104.2374 2.107323 1.909393       3.094512 0.10 
1 1 1 -18 13 10 o 115.9386 1.871397  1882.038       60.61844 36.21263      -70.0  2127.428       121.9594 1801.525       69.85873 122.8497 3.557033 113.3813 2.205304 9.468430       4.185194 0.18 
1 1 1 -18 13 11 o 9.268727 3.148506  11.16654       9.733495 24.10505      -63.7  -0.5759229     16.86321 17.03329       11.91953 8.910341 3.811583 11.05519 3.467759 -2.144850      5.153010 0.01 
1 1 1 -18 13 12 o 63.10196 1.357822  557.0368       23.93848 64.97377      32.1   573.7515       36.97577 544.9757       31.40948 63.94814 2.072299 62.35522 1.804821 1.592911       2.748054 0.19 
1 1 1 -18 13 13 o 33.76097 1.324498  159.7068       12.46906 6.921412      -65.9  149.9321       30.24936 161.7076       13.68587 32.43176 3.388304 33.96238 1.445633 -1.530621      3.683811 0.01 
1 1 1 -18 13 14 o 56.09629 1.626657  441.0350       25.46725 28.73792      142.6  421.6359       33.18349 468.8363       39.72504 54.77671 2.172589 57.71776 2.469157 -2.941048      3.288903 0.08 
1 1 1 -18 13 15 o 22.35543 2.098621  70.73875       12.95446 18.02548      150.3  108.0397       23.40791 54.27051       15.55343 27.50585 3.099902 19.40730 2.962180 8.098557       4.287645 0.02 
1 1 1 -18 13 16 o 36.21114 1.309831  183.7896       13.22977 16.22584      43.8   177.9200       27.84687 185.5007       15.03490 35.40721 2.838736 36.36246 1.483026 -0.9552498     3.202778 0.04 
1 1 1 -18 13 17 o 25.34086 1.483179  90.28596       10.45498 19.84621      -119.9 92.37042       25.13456 89.84984       11.49678 25.23049 3.673404 25.26157 1.637768 -0.3108215E-01 4.021962 0.03 
1 1 1 -18 13 18 o 27.53587 1.677579  106.8071       12.84479 26.00549      38.5   93.28455       25.72754 111.2970       14.82460 25.29084 3.754837 28.07831 1.900943 -2.787466      4.208608 0.05 
1 1 1 -18 13 19 o 69.13843 1.254880  669.9401       24.24000 14.72371      -98.3  718.9470       47.11047 652.2939       28.26923 71.28793 2.368613 68.17757 1.484095 3.110352       2.795150 0.08 
1 1 1 -18 13 20 o 60.22105 1.285796  508.8102       21.63372 26.46888      -179.4 550.9542       48.22321 498.1914       24.20626 62.11373 2.785893 59.55334 1.454825 2.560390       3.142883 0.14 
1 1 1 -18 13 21 o 11.69844 2.464998  20.19564       7.802062 29.27716      31.4   50.09501       21.07311 15.44611       8.398913 18.08251 4.244427 10.22742 2.839023 7.855086       5.106389 0.03 
1 1 1 -18 13 22 o 20.99052 1.429288  62.32717       8.332117 10.32072      -171.3 64.48016       12.44436 60.57772       11.21767 21.19398 2.130466 20.57565 1.975611 0.6183300      2.905499 0.02 
1 1 1 -18 13 23 o 37.96975 1.173293  202.9389       12.43178 23.47832      -12.7  210.6418       17.86597 195.7083       17.30963 38.53795 1.663224 37.14113 1.672389 1.396816       2.358643 0.11 
1 1 1 -18 13 24 o 28.51007 1.525821  115.4654       12.10954 19.35127      -117.7 134.0203       14.81728 78.14707       21.01360 30.64781 1.737565 22.66003 3.426020 7.987774       3.841451 0.07 
1 1 1 -18 13 25 o 16.58370 1.841136  39.87683       8.386982 21.87727      27.7   36.61509       9.770873 49.00731       16.34767 15.72686 2.291009 17.70000 3.429641 -1.973132      4.124458 0.05 
1 1 1 -18 13 26 o 27.22815 1.361386  105.7476       10.32358 2.668074      -108.3 117.7245       14.24850 92.51237       14.97831 28.51798 1.797441 25.07207 2.159282 3.445906       2.809500 0.01 
1 1 1 -18 13 27 o 17.89404 1.717389  46.79125       8.480659 25.48732      105.1  43.79675       11.19012 50.83215       12.99906 16.94338 2.433620 18.14431 2.641771 -1.200922      3.591860 0.08 
1 1 1 -18 13 28 o 6.349811 2.600357  3.345931       7.345497 14.75734      -170.6 1.915574       9.533911 5.435228       11.52256 6.680555 2.862037 7.749285 3.223102 -1.068730      4.310410 0.02 
1 1 1 -18 13 29 o 9.420995 3.511038  14.71304       12.37771 8.071662      87.6   0.000000       0.000000 14.71304       12.37771 ?        ?        9.420995 3.511038 ?              ?        0.01 
1 1 1 -18 13 30 o 8.688394 3.330931  12.48170       11.32447 15.40966      -84.9  12.51309       13.80108 12.41700       19.81271 8.855658 3.587511 9.277374 4.049600 -0.4217167     5.410129 0.03 
1 1 1 -18 13 31 o 12.61205 3.380440  30.55319       12.15308 11.02044      42.3   36.99388       14.65806 16.38922       21.73718 13.44995 3.756896 9.405533 4.168242 4.044421       5.611462 0.03 
1 1 1 -18 13 32 o 9.649120 3.756161  20.33070       14.56212 5.339692      3.2    20.33070       14.56212 0.000000       0.000000 9.649120 3.756161 ?        ?        ?              ?        0.01 
1 1 1 -18 13 33 o 11.47459 3.929816  32.15215       15.16904 4.855567      130.6  32.15215       15.16904 0.000000       0.000000 11.47459 3.929816 ?        ?        ?              ?        0.02 
1 1 1 -18 14 1  o 57.36444 1.621134  460.7194       25.95594 38.86085      -41.1  455.4682       42.31337 463.8874       32.86578 56.92768 2.667798 57.52337 2.048249 -0.5956841     3.363401 0.08 
1 1 1 -18 14 2  o 22.19754 2.229715  69.70988       13.64109 37.36497      -98.2  58.57052       20.29016 78.89740       18.42699 20.08051 3.754596 23.54173 2.860208 -3.461224      4.719934 0.03 
1 1 1 -18 14 3  o 51.81053 1.475050  375.7408       21.33013 32.67823      -106.6 379.8109       32.36567 372.6158       28.36031 52.02376 2.231945 51.55362 1.972618 0.4701347      2.978724 0.06 
1 1 1 -18 14 4  o 80.71619 1.454619  911.2062       32.80353 25.66807      -3.3   917.9157       48.71657 905.6405       44.36990 80.92694 2.156552 80.42918 1.974531 0.4977570      2.923951 0.08 
1 1 1 -18 14 5  o 91.84827 2.221402  1181.817       57.00448 61.96823      53.9   1196.249       88.57582 1171.613       74.47772 92.16167 3.446034 91.31069 2.923169 0.8509827      4.518857 0.22 
1 1 1 -18 14 6  o 93.68005 1.738348  1228.151       45.49825 30.16753      178.6  1231.197       88.11002 1227.043       53.12984 93.50476 3.378276 93.60722 2.031507 -0.1024628     3.942051 0.11 
1 1 1 -18 14 7  o 101.7734 1.786657  1449.790       50.80265 70.91296      -177.9 1439.659       63.49772 1467.811       84.68436 101.3599 2.242236 102.1845 2.969396 -0.8246765     3.720878 0.29 
1 1 1 -18 14 8  f 108.1075 1.566727  1635.254       47.32167 15.20218      -17.9  1690.625       70.67429 1590.256       63.71185 109.8210 2.303378 106.5362 2.140486 3.284821       3.144397 0.07 
1 1 1 -18 14 9  o 79.11793 1.410753  875.6432       31.18434 86.50208      -2.8   889.6503       47.04592 864.6658       41.64837 79.65211 2.115917 78.57685 1.897110 1.075256       2.841854 0.29 
1 1 1 -18 14 10 f 40.90907 1.435045  234.4303       16.37657 20.33702      -150.3 238.8932       26.25126 231.5869       20.95390 41.21071 2.288963 40.62275 1.851090 0.5879593      2.943787 0.04 
1 1 1 -18 14 11 o 67.72000 1.822481  642.8098       34.45053 63.18291      102.0  0.000000       0.000000 642.8098       34.45053 ?        ?        67.72000 1.822481 ?              ?        0.20 
1 1 1 -18 14 12 o 82.60344 1.247867  954.4641       28.79900 19.71191      -129.8 950.8088       49.64381 956.3181       35.35632 82.30698 2.160694 82.65564 1.531030 -0.3486633     2.648141 0.08 
1 1 1 -18 14 13 f 86.86024 1.271906  1055.547       30.86647 18.82269      -67.2  1050.907       52.72070 1057.968       38.07418 86.51524 2.182854 86.92577 1.567730 -0.4105301     2.687495 0.09 
1 1 1 -18 14 14 o 124.0426 1.490409  2154.433       51.65204 23.05958      11.1   2342.974       90.26876 2062.650       62.98168 129.0839 2.502964 121.2935 1.858514 7.790382       3.117516 0.16 
1 1 1 -18 14 15 o 20.11273 2.314090  57.60844       12.76685 33.70850      -94.9  80.59214       25.46197 49.88946       14.75578 23.47955 4.026289 18.58189 2.939955 4.897654       4.985412 0.04 
1 1 1 -18 14 16 o 37.45659 1.925822  197.5081       20.08606 46.05111      123.5  188.7641       29.45991 205.1039       27.45763 36.43302 2.918570 38.05416 2.598143 -1.621147      3.907480 0.11 
1 1 1 -18 14 17 o 62.10658 1.412217  540.5995       24.50473 9.774380      31.2   552.7819       40.68372 533.6636       30.69796 62.58450 2.330786 61.62143 1.784945 0.9630737      2.935744 0.04 
1 1 1 -18 14 18 o 44.81226 1.271334  281.6609       15.90114 23.70502      -93.9  290.1367       33.47406 279.1909       18.07009 45.17767 2.663824 44.58777 1.452491 0.5899010      3.034088 0.08 
1 1 1 -18 14 19 o 36.89837 1.315190  191.2534       13.53665 25.35870      -7.3   163.6473       29.34594 198.7150       15.25677 33.67442 3.155929 37.58897 1.455502 -3.914555      3.475396 0.08 
1 1 1 -18 14 20 o 49.90425 1.245520  349.5622       17.36597 6.381975      135.3  371.5869       36.12884 342.9447       19.80376 51.01038 2.543058 49.37029 1.437255 1.640087       2.921104 0.03 
1 1 1 -18 14 21 o 17.93936 1.862401  46.00687       9.198822 11.72545      -113.1 22.42011       27.33899 49.01814       9.768384 13.57255 5.182378 18.51095 1.916477 -4.938397      5.525389 0.02 
1 1 1 -18 14 22 o 38.85566 1.143406  212.3319       12.39917 1.716737      -110.9 249.6672       19.39412 186.5222       16.12511 41.98469 1.656616 36.29902 1.593886 5.685677       2.298880 0.01 
1 1 1 -18 14 23 o 23.87991 1.338533  80.70287       8.894693 14.06892      -100.5 87.21703       12.42894 73.86437       12.73462 24.69790 1.813858 22.64959 2.034041 2.048311       2.725326 0.04 
1 1 1 -18 14 24 o 35.02850 1.234157  173.4730       12.05934 14.25613      84.7   196.1045       17.22241 151.7032       16.89138 37.06669 1.667295 32.50256 1.867970 4.564125       2.503834 0.07 
1 1 1 -18 14 25 o 24.75216 1.416073  87.40175       9.751998 6.828943      -120.7 103.3807       12.89370 66.04253       14.90719 26.79257 1.731749 20.98444 2.598103 5.808128       3.122354 0.02 
1 1 1 -18 14 26 o 19.13116 2.122825  54.35942       11.15584 9.646745      77.6   62.29028       11.81219 -11.11457      33.93945 20.50984 2.090574 10.15703 4.759365 10.35281       5.198274 0.03 
1 1 1 -18 14 27 f 31.78347 1.326091  144.8699       11.74979 3.195156      -140.4 166.3574       16.74625 124.0346       16.49014 33.71497 1.784156 28.88309 2.056939 4.831881       2.722905 0.02 
1 1 1 -18 14 28 f 17.63811 2.977153  51.01597       14.14944 6.864163      -150.8 0.000000       0.000000 51.01597       14.14944 ?        ?        17.63811 2.977153 ?              ?        0.02 
1 1 1 -18 14 29 o 6.043350 2.736091  -1.917823      9.925709 22.84161      -26.6  -4.024271      12.36359 1.901317       16.64761 6.421075 2.961837 7.902705 3.563900 -1.481630      4.633990 0.02 
1 1 1 -18 14 30 o 9.728025 3.482785  17.81101       11.99856 6.783706      -179.0 8.323587       14.97648 34.81420       20.04938 8.228211 3.556663 12.16709 4.480619 -3.938879      5.720647 0.01 
1 1 1 -18 14 31 o 6.463516 2.942535  -0.7091592E-01 11.67642 4.216347      119.2  -10.74728      13.67210 28.70309       22.44521 5.867828 2.824714 10.54568 4.449552 -4.677856      5.270439 0.01 
1 1 1 -18 14 32 o 10.76086 4.594430  36.87669       24.41762 8.864289      -165.5 36.87669       24.41762 0.000000       0.000000 10.76086 4.594430 ?        ?        ?              ?        0.02 
1 1 1 -18 15 1  o 134.5168 2.113810  2534.642       79.44255 8.497370      98.4   2601.039       148.7530 2508.147       93.96497 135.7608 3.925879 133.7364 2.514813 2.024384       4.662275 0.04 
1 1 1 -18 15 2  o 105.9667 1.892968  1572.048       56.04325 14.34795      171.3  1549.165       105.9977 1580.927       66.02679 104.8277 3.624629 106.2214 2.224833 -1.393677      4.252977 0.05 
1 1 1 -18 15 3  o 45.89147 1.815373  295.2611       23.23009 49.35192      -2.9   329.6177       53.99375 287.4570       25.73355 48.16614 4.049747 45.25837 2.040367 2.907768       4.534705 0.08 
1 1 1 -18 15 4  o 10.70065 3.791192  13.99885       14.18231 68.23865      84.3   0.000000       0.000000 13.99885       14.18231 ?        ?        10.70065 3.791192 ?              ?        0.03 
1 1 1 -18 15 5  o 59.97821 1.638573  503.7918       27.43235 46.40418      -179.8 494.6030       35.33857 517.7251       43.51591 59.37666 2.133679 60.69305 2.572077 -1.316391      3.341881 0.11 
1 1 1 -18 15 6  o 46.61862 1.702219  304.5967       22.13380 27.68247      -108.6 316.4873       28.53899 286.6490       35.06236 47.47466 2.157259 45.09414 2.796745 2.380524       3.532074 0.05 
1 1 1 -18 15 7  o 34.75569 1.551885  169.3674       15.03141 69.38320      -120.5 175.6487       24.26863 165.4579       19.14599 35.29755 2.476593 34.30867 2.006144 0.9888763      3.187182 0.10 
1 1 1 -18 15 8  o 52.52214 1.390684  386.1792       20.38916 25.59940      -37.9  378.6444       31.47942 391.6246       26.76103 51.92682 2.174636 52.85215 1.814990 -0.9253349     2.832531 0.06 
1 1 1 -18 15 9  o 48.50228 1.396328  329.3995       18.90202 46.19679      88.0   344.3329       30.40795 319.9954       24.13054 49.50549 2.204007 47.76581 1.811452 1.739685       2.852895 0.10 
1 1 1 -18 15 10 o 29.73209 1.707040  124.1920       14.12052 62.48266      129.4  124.0554       26.03612 124.2489       16.80701 29.50530 3.210076 29.70332 2.037573 -0.1980190     3.802143 0.09 
1 1 1 -18 15 11 o 129.9801 1.528572  2365.013       55.51030 60.95353      -43.8  2414.138       92.96117 2337.790       69.20265 131.0851 2.538267 129.1532 1.917815 1.931915       3.181323 0.37 
1 1 1 -18 15 12 o 71.58604 1.338024  717.1217       26.76104 72.67169      -101.3 976.6308       76.30257 680.7232       28.57622 83.11324 3.292444 69.73344 1.466739 13.37979       3.604373 0.27 
1 1 1 -18 15 13 o 33.96600 1.315858  161.7101       12.46355 5.377835      -14.2  159.3227       27.06394 162.3528       14.04110 33.49205 2.921478 34.01826 1.480880 -0.5262108     3.275368 0.01 
1 1 1 -18 15 14 o 87.78399 1.293766  1078.710       31.73086 36.73232      10.9   1103.273       56.03633 1067.117       38.49757 88.56131 2.266584 87.26711 1.578963 1.294197       2.762341 0.20 
1 1 1 -18 15 15 o 70.08920 1.234123  687.7226       24.16686 9.852345      42.8   782.4807       46.89190 653.4510       28.20051 74.54266 2.254142 68.28876 1.478077 6.253906       2.695527 0.04 
1 1 1 -18 15 16 o 35.25517 1.319436  174.3718       12.97343 18.37760      2.1    202.4678       30.53496 168.1828       14.33127 37.69708 2.922003 34.60305 1.485842 3.094036       3.278083 0.04 
1 1 1 -18 15 17 o 45.43827 1.856731  290.8772       23.52155 25.31980      -129.2 297.2911       35.18384 285.6941       31.62848 45.70370 2.768359 44.86793 2.533374 0.8357658      3.752572 0.09 
1 1 1 -18 15 18 o 7.649647 3.156730  2.708388       10.93304 11.54912      -9.2   18.20388       25.81650 -0.6779565     12.06869 13.03010 5.020544 7.439929 3.204192 5.590175       5.955897 0.01 
1 1 1 -18 15 19 o 20.35885 1.796259  58.89865       10.11254 13.09049      162.3  26.92705       51.10876 60.20133       10.31650 16.76957 6.862332 20.58130 1.812611 -3.811726      7.097687 0.03 
1 1 1 -18 15 20 o 38.11373 1.314033  204.4260       13.97167 10.34327      84.9   238.8002       33.26189 197.0616       15.39577 40.61741 2.951186 37.38391 1.476935 3.233494       3.300127 0.04 
1 1 1 -18 15 21 o 7.638243 2.690328  7.487974       7.133446 6.564167      -57.0  -8.343145      22.25843 9.300099       7.530656 9.123489 4.117099 8.245970 2.769471 0.8775196      4.961902 0.01 
1 1 1 -18 15 22 o 15.13830 1.621773  32.81078       6.752496 9.069366      -72.0  44.73722       9.344082 19.77489       9.769031 17.62492 1.929045 11.42145 3.016944 6.203472       3.580945 0.02 
1 1 1 -18 15 23 o 16.40850 1.601749  38.58723       7.249621 11.39969      34.0   47.96873       9.579903 26.01472       11.09012 18.22127 1.910151 13.00177 3.097339 5.219498       3.638981 0.03 
1 1 1 -18 15 24 f 8.027137 2.359027  9.610897       5.639743 3.924544      -63.0  15.34485       6.685902 -4.532884      10.50064 10.05127 2.411707 6.210041 2.812623 3.841227       3.705021 0.00 
1 1 1 -18 15 25 o 16.50451 1.712577  39.60978       7.782372 4.019723      -37.8  45.35384       10.38248 32.24397       11.75713 17.47358 2.173563 14.29174 3.038132 3.181843       3.735589 0.01 
1 1 1 -18 15 26 o 34.05790 1.285540  165.7765       12.21051 10.47800      163.4  205.6897       17.99038 131.6851       16.62668 37.61603 1.716337 29.86783 2.004065 7.748199       2.638577 0.06 
1 1 1 -18 15 27 o 6.603713 3.316820  -60.32805      27.00501 27.31462      -49.2  0.000000       0.000000 -60.32805      27.00501 ?        ?        6.603713 3.316820 ?              ?        0.02 
1 1 1 -18 15 28 o 8.129433 3.014028  10.01412       9.099148 19.63633      100.6  8.913521       11.07172 12.30433       15.97118 8.130979 3.241031 9.248762 3.815867 -1.117784      5.006508 0.03 
1 1 1 -18 15 29 o 7.837957 3.207862  8.194537       11.17022 10.10691      -19.7  10.81211       14.23317 3.997044       18.02385 8.610932 3.581902 8.195684 3.701025 0.4152479      5.150496 0.02 
1 1 1 -18 15 30 o 6.880002 3.019907  3.350889       11.15452 5.798285      178.0  11.40076       13.95089 -10.91596      18.57255 8.429755 3.529317 6.835219 3.290875 1.594536       4.825550 0.01 
1 1 1 -18 15 31 o 11.12822 3.936437  28.63212       15.28475 7.567771      114.7  28.63212       15.28475 0.000000       0.000000 11.12822 3.936437 ?        ?        ?              ?        0.02 
1 1 1 -18 15 32 o 6.648736 3.124179  -1.351932      14.80114 13.59403      -80.1  -1.351932      14.80114 0.000000       0.000000 6.648736 3.124179 ?        ?        ?              ?        0.02 
1 1 1 -18 16 1  o 79.55888 1.805219  886.3144       40.12632 24.40767      97.8   946.4572       82.28726 867.5514       45.96126 81.84727 3.607329 78.65260 2.093410 3.194664       4.170754 0.08 
1 1 1 -18 16 2  o 58.91063 1.488972  485.8857       24.48740 44.08768      160.1  499.1932       36.61709 475.1196       32.93557 59.63457 2.201512 58.19825 2.028659 1.436314       2.993678 0.10 
1 1 1 -18 16 3  o 52.53623 1.783938  386.8831       26.14683 27.92046      69.9   340.1211       56.51990 399.6156       29.49244 48.86801 4.179767 53.37375 1.981192 -4.505741      4.625535 0.06 
1 1 1 -18 16 4  o 14.44058 3.576613  30.55233       14.35415 15.15153      -144.8 19.49824       21.09425 40.08502       19.58891 12.79153 4.613131 16.52208 4.226898 -3.730549      6.256807 0.01 
1 1 1 -18 16 5  o 29.17067 1.725627  119.5432       14.00101 29.01235      -75.5  115.8216       21.70352 122.1960       18.32364 28.58520 2.751505 29.43714 2.244882 -0.8519325     3.551095 0.04 
1 1 1 -18 16 6  f 94.95449 1.515299  1261.729       40.19988 26.49545      174.1  1296.054       60.08548 1233.914       54.08864 96.13909 2.236963 93.83252 2.063203 2.306572       3.043157 0.11 
1 1 1 -18 16 7  o 82.57658 1.455516  954.1581       33.58032 53.32668      66.9   1033.624       51.85876 896.7789       44.06655 85.83278 2.164237 79.99944 1.971566 5.833336       2.927626 0.20 
1 1 1 -18 16 8  o 71.32923 1.682746  712.4196       33.53490 42.92180      83.8   716.6881       43.56841 706.2145       52.52980 71.45216 2.185024 70.84477 2.658633 0.6073914      3.441316 0.14 
1 1 1 -18 16 9  f 30.84426 1.625097  133.5791       13.95498 18.64342      -136.2 169.7165       24.61802 116.4691       16.93949 34.66227 2.560125 28.73964 2.124663 5.922630       3.326926 0.03 
1 1 1 -18 16 10 o 46.57214 1.441498  303.8880       18.73388 29.84658      175.9  288.6832       30.21391 313.3843       23.87794 45.27170 2.397287 47.25502 1.811939 -1.983315      3.005014 0.07 
1 1 1 -18 16 11 o 51.67144 1.194621  373.5366       17.24613 37.93056      -43.5  412.3520       34.37535 360.4804       19.93677 54.13588 2.277837 50.72617 1.408096 3.409710       2.677924 0.11 
1 1 1 -18 16 12 o 75.07362 1.235982  788.7198       25.92450 4.646571      9.0    882.9324       48.64308 751.3433       30.63839 79.24964 2.199039 73.24299 1.497232 6.006653       2.660353 0.02 
1 1 1 -18 16 13 o 18.75891 1.666605  49.71876       8.643937 18.53788      145.4  99.77502       26.00048 43.49884       9.165258 26.26522 3.640941 17.50336 1.904878 8.761864       4.109138 0.02 
1 1 1 -18 16 14 o 49.08375 1.554414  338.0869       21.28960 19.02310      89.9   349.6697       51.80159 335.7328       23.35300 49.37782 3.783743 48.88876 1.712356 0.4890633      4.153176 0.06 
1 1 1 -18 16 15 o 26.26903 1.470498  97.05618       10.74935 23.16608      95.4   109.2925       28.34291 95.00043       11.61728 27.39034 3.806422 25.97098 1.608952 1.419361       4.132503 0.04 
1 1 1 -18 16 16 o 19.72536 1.722613  55.09003       9.398282 10.96005      -13.6  53.87225       29.14086 55.23140       9.928825 18.82301 5.311272 19.73538 1.821233 -0.9123688     5.614846 0.02 
1 1 1 -18 16 17 f 18.89245 1.844577  50.74446       9.612465 28.60196      -73.8  27.53156       29.23624 53.55792       10.17834 14.71572 5.412097 19.40349 1.901932 -4.687769      5.736561 0.05 
1 1 1 -18 16 18 o 11.07460 3.895354  16.13877       14.95117 27.69287      85.5   84.48602       49.37521 9.239225       15.68768 22.71253 7.047729 9.925936 3.888549 12.78660       8.049304 0.03 
1 1 1 -18 16 19 o 29.21169 1.820291  121.0470       14.78239 26.90705      -150.7 122.7285       31.21331 120.5608       16.78399 28.60919 4.015404 29.08570 2.079114 -0.4765110     4.521746 0.08 
1 1 1 -18 16 20 o 49.62303 1.281264  346.5836       17.74881 4.499795      58.4   314.0723       38.71175 355.2367       19.97163 46.46305 2.998118 50.19458 1.425562 -3.731533      3.319780 0.03 
1 1 1 -18 16 21 o 18.82376 1.785545  50.72427       9.278201 16.02835      32.4   57.62104       26.23358 49.73823       9.919308 18.83665 4.928777 18.59871 1.937282 0.2379398      5.295838 0.04 
1 1 1 -18 16 22 o 12.97076 1.739812  24.34322       6.146048 2.954387      -101.0 31.34406       8.067136 14.65815       9.488466 14.66735 2.022366 9.930636 3.090828 4.736716       3.693668 0.00 
1 1 1 -18 16 23 o 20.31598 1.539186  59.03722       8.671542 10.26875      155.6  67.78341       11.29880 46.50222       13.52648 21.65458 1.886355 17.51038 2.863796 4.144201       3.429237 0.03 
1 1 1 -18 16 24 o 7.023671 2.338222  6.999445       5.369630 13.42720      -68.8  6.442656       6.285341 8.503660       10.33090 7.014841 2.519614 8.352164 3.186537 -1.337323      4.062323 0.01 
1 1 1 -18 16 25 o 13.14352 1.994425  25.79523       7.094181 11.20676      109.8  31.77959       9.176741 16.90705       11.18371 14.44782 2.354398 10.28864 3.372388 4.159182       4.112929 0.03 
1 1 1 -18 16 26 o 12.72805 3.285864  27.17460       11.76457 4.371961      10.3   0.000000       0.000000 27.17460       11.76457 ?        ?        12.72805 3.285864 ?              ?        0.01 
1 1 1 -18 16 27 o 24.46422 1.520279  87.45267       10.33985 9.762450      -139.8 114.0001       15.22879 64.74737       14.08374 27.52068 1.994120 20.25437 2.544829 7.266312       3.233059 0.05 
1 1 1 -18 16 28 o 8.678052 3.449665  11.64723       12.50967 9.720405      72.2   11.64723       12.50967 0.000000       0.000000 8.678052 3.449665 ?        ?        ?              ?        0.02 
1 1 1 -18 16 29 o 5.715604 2.690271  -6.473790      11.05760 11.10574      -90.8  -14.90758      13.87109 8.228984       18.31466 5.713477 2.773188 8.520534 3.798053 -2.807057      4.702742 0.01 
1 1 1 -18 16 30 o 6.373592 3.019856  -6.099442      14.36452 12.54591      134.4  -6.099442      14.36452 0.000000       0.000000 6.373592 3.019856 ?        ?        ?              ?        0.02 
1 1 1 -18 16 31 o 13.94312 4.071706  45.79573       16.84752 4.864351      -18.0  45.79573       16.84752 0.000000       0.000000 13.94312 4.071706 ?        ?        ?              ?        0.02 
1 1 1 -18 17 1  o 29.15967 2.107938  119.8572       17.05728 55.61364      -56.8  118.9323       22.54519 121.0953       26.08548 28.94301 2.823919 29.13064 3.260968 -0.1876278     4.313749 0.07 
1 1 1 -18 17 2  o 75.46149 1.698670  797.4510       35.81338 28.06348      119.5  846.3408       46.85428 728.7491       55.54238 77.65127 2.161786 71.93878 2.768611 5.712486       3.512624 0.09 
1 1 1 -18 17 3  o 20.20280 2.393707  58.08472       13.24897 17.59725      -72.0  78.86460       20.44881 43.05046       17.39354 23.44669 3.205427 17.12842 3.739729 6.318270       4.925478 0.02 
1 1 1 -18 17 4  o 41.37666 1.899742  240.4069       21.90284 43.96445      10.4   226.3018       54.83987 243.0839       23.89109 39.50819 5.086052 41.58773 2.062610 -2.079544      5.488378 0.09 
1 1 1 -18 17 5  o 22.88833 2.044354  74.03090       12.93569 30.61782      -163.6 73.40939       20.36166 74.45149       16.75025 22.57959 3.327271 22.86141 2.672837 -0.2818241     4.267879 0.03 
1 1 1 -18 17 6  o 68.93933 1.426415  665.1491       27.47412 23.27892      43.5   662.1642       41.23007 667.5331       36.84691 68.67029 2.151645 68.98552 1.913604 -0.3152313     2.879489 0.08 
1 1 1 -18 17 7  o 98.94327 1.708302  1371.374       47.22389 39.41570      106.8  1431.908       83.71841 1343.124       57.19116 100.7773 2.976620 97.85130 2.091951 2.926033       3.638204 0.20 
1 1 1 -18 17 8  o 57.64472 1.401898  465.1081       22.57807 18.94920      -156.4 469.0052       35.29489 462.4087       29.37457 57.76302 2.190984 57.40815 1.833769 0.3548698      2.857117 0.06 
1 1 1 -18 17 9  o 58.28298 1.647155  476.2788       26.79485 16.64855      -45.0  528.8801       36.82315 417.0829       39.06325 61.34186 2.151922 54.38927 2.577996 6.952587       3.358099 0.05 
1 1 1 -18 17 10 o 32.48344 1.332235  147.9491       12.06510 23.69025      -123.9 116.7338       25.82859 156.6615       13.64533 28.54737 3.298977 33.41514 1.465166 -4.867767      3.609704 0.05 
1 1 1 -18 17 11 o 69.94608 1.224871  684.7407       23.93671 30.04313      177.4  688.2336       43.66819 683.2404       28.61942 69.93542 2.237776 69.84089 1.466696 0.9452820E-01  2.675601 0.12 
1 1 1 -18 17 12 o 44.35450 1.238392  275.6280       15.33139 17.47337      38.0   259.7579       31.95819 280.3723       17.47336 42.82456 2.684533 44.71684 1.400330 -1.892277      3.027811 0.05 
1 1 1 -18 17 13 o 37.79858 1.518917  200.6372       16.00792 23.56849      87.2   171.4950       30.45898 211.7584       18.81606 34.62117 3.184582 38.80248 1.740061 -4.181316      3.628964 0.06 
1 1 1 -18 17 14 o 53.66714 1.245243  403.4874       18.67125 35.12537      -146.1 342.9334       36.72248 424.5990       21.68312 49.15295 2.684251 55.01311 1.411900 -5.860165      3.032930 0.13 
1 1 1 -18 17 15 o 8.101794 2.710274  8.792781       7.212898 12.12959      6.9    -1.310259      38.33547 9.163567       7.344063 13.03074 5.661180 8.237663 2.734295 4.793077       6.286917 0.01 
1 1 1 -18 17 16 o 48.37643 1.268731  328.4912       17.13323 18.37384      -170.8 319.9393       37.26616 330.7833       19.29315 47.29509 2.833240 48.51488 1.424913 -1.219788      3.171376 0.08 
1 1 1 -18 17 17 o 60.54260 1.360828  514.8840       23.01840 5.653490      102.0  518.6799       68.45174 514.4000       24.44177 59.29203 4.158531 60.49252 1.446173 -1.200493      4.402817 0.03 
1 1 1 -18 17 18 o 28.85316 1.422400  117.4057       11.43103 23.76546      54.0   120.1804       31.22165 116.9762       12.28396 28.27965 4.068523 28.77823 1.533323 -0.4985847     4.347868 0.07 
1 1 1 -18 17 19 o 23.53627 1.583403  78.53140       10.35155 9.321281      32.9   44.17435       29.77327 83.25557       11.04031 16.77883 5.502625 24.22404 1.640948 -7.445211      5.742090 0.03 
1 1 1 -18 17 20 o 24.70001 2.395624  88.39760       16.32469 10.73708      -105.3 70.65971       29.85443 95.96343       19.49783 20.78374 5.164146 25.59450 2.770778 -4.810759      5.860514 0.03 
1 1 1 -18 17 21 o 14.15170 2.167400  29.36370       8.297099 3.070684      -6.4   64.20259       27.15343 25.77583       8.713869 19.68999 4.943727 13.15414 2.461489 6.535855       5.522624 0.01 
1 1 1 -18 17 22 o 17.51185 1.639684  44.05824       7.929083 8.939009      -160.5 56.72281       10.46867 27.01671       12.14369 19.79527 1.916822 13.13396 3.310844 6.661302       3.825689 0.02 
1 1 1 -18 17 23 o 25.77471 1.849537  96.20148       13.23034 23.22310      -143.8 0.000000       0.000000 96.20148       13.23034 ?        ?        25.77471 1.849537 ?              ?        0.10 
1 1 1 -18 17 24 o 3.371725 1.609951  -5.419958      4.244649 6.829234      48.2   -5.688405      4.721104 -4.287733      9.695740 3.597204 1.712095 5.890325 2.681505 -2.293121      3.181468 0.00 
1 1 1 -18 17 25 o 16.60464 2.738281  43.30165       12.26092 6.477883      173.2  0.000000       0.000000 43.30165       12.26092 ?        ?        16.60464 2.738281 ?              ?        0.02 
1 1 1 -18 17 26 o 12.86126 2.288145  25.73296       7.920637 20.69540      19.2   25.51894       10.78107 25.98395       11.67523 12.29866 3.130153 12.28798 3.321943 0.1068115E-01  4.564336 0.05 
1 1 1 -18 17 27 o 20.61038 1.857138  64.02026       10.57944 18.16767      -155.8 60.36742       13.47738 69.88472       17.07672 19.41399 2.546032 20.30858 3.108372 -0.8945904     4.017992 0.08 
1 1 1 -18 17 28 o 9.523939 3.379261  16.52856       11.27139 9.698886      33.8   26.99748       13.90789 -3.506246      19.23990 11.65385 3.756466 7.645447 3.582791 4.008399       5.191092 0.02 
1 1 1 -18 17 29 o 8.040583 3.504909  8.467448       14.79759 8.573432      -38.1  8.467448       14.79759 0.000000       0.000000 8.040583 3.504909 ?        ?        ?              ?        0.01 
1 1 1 -18 17 30 o 12.62477 4.062438  37.48548       16.27049 8.080384      -173.2 37.48548       16.27049 0.000000       0.000000 12.62477 4.062438 ?        ?        ?              ?        0.03 
1 1 1 -18 18 1  o 71.39237 1.682844  714.2273       33.56654 29.68901      14.8   729.0226       43.20563 691.7006       53.31226 72.02586 2.149449 70.02832 2.730080 1.997543       3.474690 0.10 
1 1 1 -18 18 2  o 52.30556 1.510020  383.4362       22.04380 5.251101      0.5    407.2984       33.34309 364.9084       29.38078 53.80942 2.222658 50.95169 2.068223 2.857723       3.036076 0.01 
1 1 1 -18 18 3  o 57.00771 1.477901  455.3393       23.51924 19.75195      145.2  471.8396       35.06570 441.8463       31.70943 57.93398 2.170236 56.08265 2.027048 1.851322       2.969654 0.05 
1 1 1 -18 18 4  o 28.95968 1.834294  118.0392       14.76509 41.55068      21.3   100.3460       22.04775 132.4268       19.88180 26.50574 3.031714 30.61266 2.342367 -4.106920      3.831185 0.06 
1 1 1 -18 18 5  o 32.92030 1.762167  152.3288       16.14865 20.33911      -142.1 155.6804       27.56211 150.5768       19.92718 33.08922 3.014426 32.67438 2.195615 0.4148407      3.729275 0.03 
1 1 1 -18 18 6  o 26.80291 2.402219  101.7897       17.79837 51.14419      68.9   0.000000       0.000000 101.7897       17.79837 ?        ?        26.80291 2.402219 ?              ?        0.07 
1 1 1 -18 18 7  o 44.23074 1.475203  274.2821       18.20450 28.67865      -54.8  283.3814       28.67795 268.1407       23.56008 44.84567 2.296494 43.67512 1.935584 1.170551       3.003393 0.07 
1 1 1 -18 18 8  o 37.69780 1.519066  199.4033       15.96663 35.68520      -117.5 218.9960       26.35350 188.0404       20.06947 39.38297 2.406564 36.54979 1.972661 2.833183       3.111742 0.08 
1 1 1 -18 18 9  o 45.64638 1.188792  291.8028       15.14793 24.60795      -35.9  393.2461       31.57830 261.4832       17.26387 52.85551 2.142836 43.18287 1.432906 9.672642       2.577783 0.07 
1 1 1 -18 18 10 o 80.90531 1.712733  918.2112       38.71484 32.93844      64.8   946.7175       51.10199 879.8080       59.31312 82.00291 2.232554 78.90956 2.694312 3.093353       3.499087 0.16 
1 1 1 -18 18 11 o 87.80154 1.468882  1080.589       36.03295 35.55752      -84.5  1183.397       58.32168 1017.118       45.82533 91.66546 2.277265 85.07970 1.927830 6.585754       2.983700 0.20 
1 1 1 -18 18 12 o 14.33408 2.015271  29.46170       7.848193 40.88269      98.1   37.57692       25.85307 28.63794       8.236897 16.09966 5.114594 14.10199 2.159233 1.997665       5.551699 0.04 
1 1 1 -18 18 13 o 32.71254 1.351311  150.2891       12.32379 4.094421      -121.3 139.7226       31.09606 152.2579       13.42292 31.01579 3.658825 32.91142 1.463447 -1.895634      3.940645 0.01 
1 1 1 -18 18 14 o 40.45425 1.273988  229.7070       14.38131 22.80344      -85.5  276.0797       35.02358 220.3025       15.77231 43.94817 2.868059 39.59237 1.428187 4.355797       3.203979 0.08 
1 1 1 -18 18 15 o 36.41575 1.324192  186.3677       13.45015 19.05870      72.0   189.8245       34.60393 185.7525       14.59801 36.13142 3.470542 36.33551 1.440832 -0.2040977     3.757747 0.07 
1 1 1 -18 18 16 o 5.532156 2.366225  -0.1210488     6.497575 4.974666      115.2  16.76925       39.55590 -0.5894270     6.587049 14.56941 6.007573 5.473886 2.362398 9.095528       6.455375 0.00 
1 1 1 -18 18 17 o 17.61197 1.827088  44.30355       8.859917 22.89631      -128.2 30.83219       30.79195 45.51954       9.251146 15.06220 5.551692 17.84228 1.884241 -2.780075      5.862734 0.04 
1 1 1 -18 18 18 o 6.431402 2.555768  3.288976       6.864385 28.57831      37.1   6.414797       28.90304 3.102126       7.066572 11.84154 5.025187 6.454274 2.583716 5.387267       5.650495 0.02 
1 1 1 -18 18 19 o 19.32181 1.720614  53.31889       9.191363 19.63879      -148.3 78.51153       30.34132 50.77343       9.644540 21.99613 5.044778 18.81679 1.858786 3.179344       5.376325 0.05 
1 1 1 -18 18 20 o 29.53038 1.421604  123.5588       11.69448 7.258968      113.9  114.3317       31.92138 124.9892       12.56828 26.86687 4.405122 29.67109 1.521190 -2.804218      4.660378 0.03 
1 1 1 -18 18 21 o 35.40722 1.997238  180.7791       19.67742 11.43581      24.5   153.8810       31.91562 197.2741       24.99292 31.49647 3.697167 36.70675 2.451071 -5.210279      4.435853 0.06 
1 1 1 -18 18 22 o 3.526339 1.626999  -2.815514      3.734145 15.38565      -150.6 -0.3330004     3.967081 -22.11194      11.06022 4.225459 1.828491 4.747502 2.339715 -0.5220437     2.969452 0.01 
1 1 1 -18 18 23 o 14.07487 1.792092  29.07770       6.887587 6.423815      66.1   36.08183       9.106251 19.71407       10.52894 15.54699 2.154255 11.07999 3.214045 4.466999       3.869225 0.02 
1 1 1 -18 18 24 o 6.532025 2.360258  5.649392       5.525212 17.92527      82.3   1.035832       6.537394 17.18483       10.33722 5.625402 2.388690 10.29267 3.229512 -4.667266      4.016913 0.02 
1 1 1 -18 18 25 f 6.286870 2.450596  4.420531       6.204992 13.80262      -52.1  -1.243672      7.652099 15.29602       10.60317 5.549437 2.465459 9.673925 3.286155 -4.124488      4.108200 0.02 
1 1 1 -18 18 26 o 11.55447 3.991080  25.49225       15.65613 6.974135      -103.8 0.000000       0.000000 25.49225       15.65613 ?        ?        11.55447 3.991080 ?              ?        0.02 
1 1 1 -18 18 27 o 19.11355 3.644666  67.70844       18.75287 2.684674      30.6   0.000000       0.000000 67.70844       18.75287 ?        ?        19.11355 3.644666 ?              ?        0.01 
1 1 1 -18 18 28 o 6.290721 2.883901  -1.820657      11.47337 3.217355      -7.7   -4.809283      14.13663 3.947391       19.63924 6.543500 3.067902 8.146711 3.748819 -1.603211      4.844138 0.00 
1 1 1 -18 18 29 o 14.87438 3.914235  47.58554       16.48405 8.920604      171.9  47.58554       16.48405 0.000000       0.000000 14.87438 3.914235 ?        ?        ?              ?        0.03 
1 1 1 -18 19 1  f 56.78154 1.822070  452.9751       28.86824 54.18144      139.0  462.8716       34.72536 430.8328       51.94197 57.33083 2.171870 54.98677 3.397627 2.344051       4.032479 0.17 
1 1 1 -18 19 2  o 33.92883 1.835048  162.0190       17.33037 45.87020      14.5   168.1955       23.60881 154.8019       25.52034 34.46946 2.467811 32.99847 2.794347 1.470989       3.728065 0.09 
1 1 1 -18 19 3  o 19.82661 2.283407  56.01359       12.41787 34.47174      -100.3 71.76839       18.67473 43.52555       16.62627 22.32271 3.075992 17.19665 3.577179 5.126060       4.717833 0.04 
1 1 1 -18 19 4  o 31.42956 1.820230  139.0679       15.91524 32.12671      -48.4  141.5675       27.09503 137.7512       19.66528 31.47955 3.121785 31.21285 2.270576 0.2667027      3.860189 0.06 
1 1 1 -18 19 5  o 53.59483 1.461344  402.7328       21.86154 36.29890      93.0   419.2953       33.75945 390.7715       28.68941 54.55770 2.219402 52.71661 1.951252 1.841087       2.955187 0.11 
1 1 1 -18 19 6  o 41.16494 1.501171  237.7857       17.23616 21.12541      -92.6  230.1579       26.73564 243.2108       22.54728 40.36060 2.381534 41.56959 1.946774 -1.208988      3.075976 0.05 
1 1 1 -18 19 7  o 52.50644 1.683413  387.1293       24.66337 17.84093      -156.0 475.3293       61.71542 370.3662       26.90521 57.58309 3.858348 51.32297 1.879524 6.260124       4.291790 0.06 
1 1 1 -18 19 8  f 33.11670 1.293882  153.8384       11.94857 30.41273      78.5   177.0470       25.40556 147.2468       13.53947 35.32355 2.592321 32.37499 1.500945 2.948559       2.995491 0.06 
1 1 1 -18 19 9  o 50.77244 1.196641  360.9740       16.97473 8.687724      -143.3 428.6642       34.16693 338.7907       19.55940 55.12362 2.223049 49.14250 1.426090 5.981117       2.641152 0.03 
1 1 1 -18 19 10 o 45.69621 1.385833  292.9904       17.67257 19.87572      61.7   300.4163       31.45343 289.5647       21.36357 46.05857 2.453104 45.37980 1.687944 0.6787720      2.977730 0.07 
1 1 1 -18 19 11 o 7.362851 2.529942  7.007511       6.288267 14.90879      -114.0 -15.44854      24.53130 8.586837       6.505636 9.223681 4.224156 7.914957 2.570652 1.308725       4.944870 0.01 
1 1 1 -18 19 12 o 37.27354 1.939687  196.2551       20.13012 9.322127      -63.4  191.7643       32.04006 199.1838       25.87460 36.50710 3.172746 37.41859 2.489153 -0.9114952     4.032642 0.03 
1 1 1 -18 19 13 o 28.13247 1.396524  111.3803       10.94227 30.05012      57.6   131.3914       30.17859 108.3513       11.74125 29.95247 3.683748 27.72714 1.521479 2.225323       3.985586 0.08 
1 1 1 -18 19 14 f 9.293773 2.621865  12.64030       7.101875 12.23740      -156.4 32.88538       43.43746 12.08426       7.198742 16.63641 6.484126 9.117850 2.661266 7.518556       7.009010 0.01 
1 1 1 -18 19 15 o 7.992259 2.608188  8.828838       6.692817 19.11559      -36.1  36.72540       30.61091 7.428317       6.858763 15.92909 5.575987 7.587960 2.640519 8.341130       6.169601 0.01 
1 1 1 -18 19 16 f 20.88273 1.630312  61.89056       9.436604 6.095419      164.6  34.14970       30.18361 64.89581       9.934609 15.42963 5.523938 21.37715 1.676786 -5.947522      5.772825 0.01 
1 1 1 -18 19 17 o 20.61839 1.630211  60.43078       9.314578 13.28549      -56.9  49.02831       31.10207 61.55424       9.762672 17.48735 5.615708 20.79592 1.694959 -3.308575      5.865924 0.03 
1 1 1 -18 19 18 o 11.63914 2.456827  20.18851       7.737966 2.938773      143.3  59.02945       36.44969 18.35542       7.918457 18.69269 6.085780 11.06181 2.605398 7.630887       6.620031 0.00 
1 1 1 -18 19 19 o 37.15054 1.614386  196.1910       16.71650 13.41326      -90.7  182.9041       36.52705 199.7111       18.80088 34.51179 3.853935 37.40286 1.804454 -2.891071      4.255452 0.07 
1 1 1 -18 19 20 o 12.08081 2.410593  21.92702       7.851067 10.87499      58.8   4.906229       28.71866 23.30183       8.161985 11.20762 4.884123 12.45564 2.432708 -1.248021      5.456439 0.02 
1 1 1 -18 19 21 o 17.29380 1.947048  43.67495       9.244293 9.238246      -103.3 11.41249       32.69880 46.47754       9.637450 12.05608 5.233165 17.83852 1.966296 -5.782435      5.590379 0.03 
1 1 1 -18 19 22 o 16.68349 3.507751  45.30050       15.83068 5.617409      93.9   87.42698       31.96123 31.60587       18.22305 21.52107 5.340876 13.52774 4.293620 7.993329       6.852746 0.02 
1 1 1 -18 19 23 o 27.49610 2.324862  113.7534       17.69269 5.863668      164.1  0.000000       0.000000 113.7534       17.69269 ?        ?        27.49610 2.324862 ?              ?        0.03 
1 1 1 -18 19 24 o 17.85951 1.689806  46.90888       8.331470 7.917926      -12.7  61.62616       11.55917 30.99673       12.01925 20.24715 2.072608 13.61259 3.212402 6.634564       3.822987 0.03 
1 1 1 -18 19 25 o 13.04395 2.473211  27.13406       8.683502 4.234780      0.1    39.89568       10.57078 0.6532540      15.22720 15.88417 2.461531 7.664591 3.436444 8.219575       4.227089 0.01 
1 1 1 -18 19 26 o 15.79209 2.457514  40.19647       10.49033 15.14844      -129.2 42.94495       13.01809 35.10653       17.71565 15.77802 3.063617 12.90950 4.245166 2.868525       5.235187 0.05 
1 1 1 -18 19 27 o 18.13235 2.630767  54.85540       12.93873 13.47111      74.1   70.11292       15.57621 20.89234       23.23930 20.28068 2.825576 10.08315 4.393834 10.19753       5.223950 0.06 
1 1 1 -18 19 28 o 7.106030 3.244772  1.592582       14.33519 3.365899      -53.1  1.592582       14.33519 0.000000       0.000000 7.106030 3.244772 ?        ?        ?              ?        0.00 
1 1 1 -18 20 1  o 7.460534 3.087602  2.250072       10.50055 13.96422      -68.5  -3.852916      16.07385 6.793569       13.86895 8.220614 3.616192 9.185454 3.638385 -0.9648399     5.129785 0.01 
1 1 1 -18 20 2  o 61.70504 1.488944  533.9640       25.66906 6.335958      -88.5  500.2611       37.17575 564.6731       35.48622 59.53947 2.238815 63.32286 2.008343 -3.783382      3.007613 0.03 
1 1 1 -18 20 3  o 27.56304 2.566802  108.2446       19.53932 8.093509      149.0  110.4773       23.92622 103.7742       33.85571 27.71513 3.145480 26.37506 4.769921 1.340069       5.713685 0.01 
1 1 1 -18 20 4  o 65.69553 1.465963  605.1896       26.90728 34.91553      -25.0  590.9595       39.81161 617.1559       36.50794 64.72845 2.204642 66.21131 1.975743 -1.482857      2.960406 0.16 
1 1 1 -18 20 5  o 45.52556 1.513851  291.0316       19.22847 59.33928      162.7  287.7418       29.32230 293.5135       25.46929 45.10703 2.334658 45.63153 2.002626 -0.5244942     3.075897 0.18 
1 1 1 -18 20 6  o 22.59044 2.048692  72.41590       12.78995 21.63240      30.9   79.48476       20.91220 68.19161       16.16597 23.40750 3.288210 21.78571 2.714681 1.621792       4.264015 0.03 
1 1 1 -18 20 7  o 32.10933 1.318307  144.7488       11.80142 40.39631      -87.4  188.1395       25.14250 132.4877       13.36521 36.40097 2.487148 30.68485 1.564141 5.716118       2.938102 0.10 
1 1 1 -18 20 8  o 42.54341 1.218980  253.8097       14.47410 53.34353      112.7  306.0826       30.89981 239.1160       16.38258 46.48125 2.387397 41.26359 1.423164 5.217655       2.779400 0.17 
1 1 1 -18 20 9  o 57.06760 1.553181  457.6699       24.74108 18.45519      -17.0  542.5515       63.65538 442.5654       26.85231 61.29265 3.734930 56.08044 1.715815 5.212212       4.110198 0.09 
1 1 1 -18 20 10 o 62.01727 1.212881  539.1493       21.01559 26.78878      -136.5 649.8715       43.12394 504.6638       24.06684 67.75491 2.281322 59.95937 1.436650 7.795540       2.695996 0.14 
1 1 1 -18 20 11 o 19.18224 1.651586  52.13680       8.765285 9.021462      -110.1 62.89156       27.56662 50.92717       9.245089 20.21728 4.926225 18.93718 1.767795 1.280098       5.233812 0.02 
1 1 1 -18 20 12 o 30.68854 1.327820  132.4613       11.35788 19.50504      27.7   194.0703       31.49768 123.2531       12.17713 36.65648 3.104681 29.57616 1.478329 7.080313       3.438678 0.06 
1 1 1 -18 20 13 o 22.35845 2.758998  72.50584       16.86951 19.51208      2.5    13.50745       42.35971 83.62664       18.39081 14.60327 6.134264 24.02392 2.791917 -9.420650      6.739733 0.04 
1 1 1 -18 20 14 o 13.00487 2.200555  24.65710       7.710673 22.93332      170.9  72.72306       30.07771 21.27602       7.977258 21.47018 5.091776 12.00459 2.461171 9.465593       5.655399 0.03 
1 1 1 -18 20 15 o 20.93046 1.613844  62.18710       9.364544 23.69212      -79.2  57.39027       31.00272 62.66869       9.823391 18.86667 5.527305 20.99607 1.688841 -2.129393      5.779558 0.06 
1 1 1 -18 20 16 o 23.47477 1.528935  78.12413       9.973132 24.28024      89.9   113.6262       32.86875 74.52419       10.46657 27.02061 4.512941 22.89819 1.647038 4.122427       4.804100 0.07 
1 1 1 -18 20 17 o 13.37121 2.212135  26.24524       7.975345 21.10303      169.7  -3.083197      31.97459 28.19094       8.235645 11.30377 5.029797 13.87266 2.198028 -2.568895      5.489097 0.03 
1 1 1 -18 20 18 o 37.01335 1.649097  195.0164       17.01076 17.88507      -9.6   161.8148       37.32036 203.7232       19.11148 32.06161 4.272547 37.75739 1.817014 -5.695782      4.642865 0.09 
1 1 1 -18 20 19 f 11.47833 2.604848  20.03926       8.161483 12.37060      129.5  66.99297       37.78934 17.74198       8.358755 18.91267 6.199105 10.76420 2.764969 8.148470       6.787780 0.02 
1 1 1 -18 20 20 o 11.46772 2.646048  20.23195       8.305514 10.57198      -82.2  43.50342       35.70334 18.90057       8.539792 15.51661 5.922898 11.04673 2.771829 4.469879       6.539400 0.02 
1 1 1 -18 20 21 o 8.174784 2.853658  9.527601       8.014133 19.47157      -102.3 0.000000       0.000000 9.527601       8.014133 ?        ?        8.174784 2.853658 ?              ?        0.03 
1 1 1 -18 20 22 o 20.58866 1.470433  61.16869       8.402641 17.71727      91.0   89.70036       12.74830 39.25206       11.17315 24.72766 1.858871 15.92108 2.601608 8.806577       3.197463 0.07 
1 1 1 -18 20 23 o 20.46028 1.582119  61.05830       8.973810 7.733490      34.6   86.11099       13.12637 39.07481       12.29605 24.04987 1.970806 15.54838 2.938181 8.501493       3.537935 0.03 
1 1 1 -18 20 24 o 16.00005 2.387331  40.11486       10.34591 14.65353      -65.7  53.07133       11.41564 -19.46005      24.47870 18.54144 2.249633 7.749804 3.742862 10.79164       4.366906 0.05 
1 1 1 -18 20 25 o 15.67664 2.276591  38.79302       9.679933 6.532282      -34.3  53.60431       11.99271 11.10505       16.39709 18.35384 2.395867 8.956819 3.792290 9.397017       4.485715 0.02 
1 1 1 -18 20 26 o 10.97798 3.144024  21.93199       10.13573 13.19518      144.1  28.76253       12.52114 8.948201       17.26302 12.27545 3.487591 8.552826 3.755440 3.722629       5.125097 0.03 
1 1 1 -18 21 1  o 51.71918 1.583570  376.0748       22.85534 21.09655      -149.0 416.7009       38.56022 354.0725       28.37726 54.17074 2.554992 50.07763 2.032447 4.093117       3.264786 0.08 
1 1 1 -18 21 2  o 29.63668 1.775751  123.9751       14.63613 8.790889      -32.7  146.2034       22.89571 108.6147       19.03274 32.02008 2.581154 27.58920 2.496151 4.430885       3.590700 0.02 
1 1 1 -18 21 3  o 24.90424 1.905303  87.82642       13.15643 3.740609      -137.7 99.10682       20.83727 80.34828       16.96583 26.24765 2.889173 23.67066 2.608598 2.576990       3.892570 0.01 
1 1 1 -18 21 4  o 32.74049 2.121553  151.8453       19.30213 13.55193      169.1  164.3931       23.48670 125.7360       33.87944 33.98522 2.490853 29.14411 4.288913 4.841112       4.959750 0.03 
1 1 1 -18 21 5  o 42.73706 1.504941  256.7598       17.94141 26.95284      -87.0  273.5561       28.32986 245.5121       23.18301 43.92870 2.316450 41.68939 1.996168 2.239311       3.057880 0.09 
1 1 1 -18 21 6  o 23.78049 2.049112  80.33956       13.48171 23.24774      177.5  66.38187       24.01134 86.76554       16.29219 21.02671 4.233904 24.64721 2.396131 -3.620491      4.864913 0.04 
1 1 1 -18 21 7  o 24.43326 1.563655  84.22527       10.61813 29.23236      26.4   96.09669       23.37574 81.13905       11.91868 25.68788 3.335768 23.94174 1.794877 1.746138       3.787998 0.06 
1 1 1 -18 21 8  o 22.94635 1.476061  74.26403       9.412805 16.91794      -20.4  77.60612       22.97211 73.58969       10.31882 22.90746 3.716583 22.81767 1.629353 0.8979034E-01  4.058052 0.03 
1 1 1 -18 21 9  o 16.95536 1.797869  40.95496       8.387154 7.497277      -45.7  24.13717       23.79917 43.33985       8.962125 13.58953 4.900106 17.43407 1.869072 -3.844544      5.244471 0.01 
1 1 1 -18 21 10 o 37.24121 1.342209  195.0170       13.94261 25.71165      -14.4  199.9477       49.71535 194.5960       14.52553 36.23552 5.047539 37.19020 1.400455 -0.9546814     5.238217 0.09 
1 1 1 -18 21 11 o 37.34149 1.324062  196.1179       13.79186 35.40452      112.1  228.2115       43.35182 192.5039       14.54770 39.25411 4.009092 36.97844 1.410692 2.275673       4.250043 0.13 
1 1 1 -18 21 12 o 34.82146 1.305977  170.6320       12.68303 19.84981      -163.1 173.1932       34.10795 170.2210       13.66274 34.27085 3.616695 34.75848 1.409836 -0.4876251     3.881768 0.07 
1 1 1 -18 21 13 o 7.354977 2.585929  6.900831       6.588433 26.16684      -88.3  -6.175014      30.37982 7.546166       6.749056 10.98462 4.894339 7.586251 2.620412 3.398373       5.551676 0.02 
1 1 1 -18 21 14 o 6.745070 2.583904  4.592103       6.811039 13.15699      93.0   -7.137050      30.00025 5.229524       6.993664 10.77128 4.826864 6.968889 2.630350 3.802390       5.497032 0.01 
1 1 1 -18 21 15 o 27.10006 1.649342  104.3383       12.42883 20.57230      -69.9  113.0268       32.38997 102.8381       13.45916 26.89526 4.467109 26.85988 1.803968 0.3537560E-01  4.817610 0.07 
1 1 1 -18 21 16 o 34.05372 1.364322  163.9651       12.95425 27.76787      90.2   167.2634       36.41441 163.4872       13.86100 32.93126 4.042508 33.97327 1.463748 -1.042015      4.299352 0.12 
1 1 1 -18 21 17 o 16.19344 1.991446  38.11943       8.820342 5.411850      -115.9 44.63948       32.58310 37.60386       9.162441 16.25410 5.747592 16.04987 2.093105 0.2042370      6.116854 0.01 
1 1 1 -18 21 18 o 48.46733 1.301944  332.7494       17.61402 20.02823      -51.1  297.9202       39.56945 341.3563       19.67036 44.32691 3.216972 49.01646 1.437902 -4.689552      3.523701 0.14 
1 1 1 -18 21 19 o 35.82325 1.478659  183.2459       14.76758 19.37555      144.6  0.000000       0.000000 183.2459       14.76758 ?        ?        35.82325 1.478659 ?              ?        0.12 
1 1 1 -18 21 20 o 9.639725 2.845591  14.52360       8.190829 11.46316      -113.6 0.000000       0.000000 14.52360       8.190829 ?        ?        9.639725 2.845591 ?              ?        0.02 
1 1 1 -18 21 21 o 20.43627 1.851562  61.38969       10.45724 2.196912      -177.7 65.80895       40.82322 61.07934       10.81819 16.65638 6.339269 20.34320 1.926323 -3.686819      6.625485 0.01 
1 1 1 -18 21 22 o 6.898977 2.353468  6.904623       5.439278 11.91415      1.6    9.740911       6.622500 1.024921       9.535082 7.967450 2.594069 6.537944 2.831970 1.429506       3.840475 0.02 
1 1 1 -18 21 23 o 3.764613 1.750159  -3.432534      4.445065 4.556039      74.2   -3.258403      5.000173 -4.088741      9.706614 4.078398 1.882069 5.773400 2.648909 -1.695002      3.249447 0.00 
1 1 1 -18 21 24 o 19.51616 3.120389  65.16733       16.44145 7.177637      -121.5 0.000000       0.000000 65.16733       16.44145 ?        ?        19.51616 3.120389 ?              ?        0.03 
1 1 1 -18 21 25 f 17.88142 2.608426  52.83195       12.64779 7.229889      143.9  72.29266       14.67292 -3.433676      24.94933 21.00986 2.551937 8.332248 3.957175 12.67761       4.708674 0.03 
1 1 1 -18 21 26 o 6.578952 2.947644  1.351787       11.18224 5.534921      30.1   -5.397672      12.17233 37.85065       28.30603 6.023260 2.831188 11.25933 4.878231 -5.236068      5.640281 0.01 
1 1 1 -18 22 1  o 7.057856 3.094941  -2.395746      11.68986 16.33064      -162.0 -5.786451      41.93104 -2.110003      12.17247 13.11452 5.801702 7.252172 3.169702 5.862351       6.611109 0.01 
1 1 1 -18 22 2  o 66.55157 1.474582  622.3724       27.41815 8.461278      145.1  658.7361       41.51908 594.2507       36.51195 68.19747 2.181865 64.83470 2.018115 3.362770       2.972090 0.05 
1 1 1 -18 22 3  o 55.07167 1.658374  427.2036       25.48746 36.06571      73.6   429.8416       33.88560 423.7669       38.67727 55.06723 2.206946 54.54610 2.544955 0.5211258      3.368591 0.16 
1 1 1 -18 22 4  o 38.63835 1.558455  210.2708       16.78926 21.54845      -132.3 221.1339       26.30379 202.8026       21.80985 39.40818 2.400413 37.82614 2.071624 1.582039       3.170743 0.07 
1 1 1 -18 22 5  o 17.53997 2.399224  44.43458       11.44954 7.475155      0.0    49.97762       20.14052 41.78788       13.91712 18.16808 4.069125 16.83133 3.072698 1.336750       5.098946 0.01 
1 1 1 -18 22 6  o 16.19511 2.139140  37.73832       9.442622 52.39186      13.6   17.22406       20.16028 43.50342       10.68740 12.01517 4.480285 17.38153 2.253775 -5.366369      5.015222 0.08 
1 1 1 -18 22 7  o 14.40973 1.898650  29.80872       7.458034 31.03291      151.3  33.43371       20.40641 29.24987       8.012317 14.90752 4.513226 14.23484 2.075691 0.6726809      4.967666 0.04 
1 1 1 -18 22 8  o 40.63716 1.257957  232.0653       14.26516 11.25870      -6.6   251.7134       31.24481 226.8912       16.03382 41.89290 2.683593 40.14592 1.431795 1.746979       3.041662 0.04 
1 1 1 -18 22 9  o 23.65362 1.512470  79.07406       9.942914 20.72560      -62.2  92.08957       27.24753 77.07468       10.67933 24.71645 4.088578 23.32580 1.649325 1.390650       4.408712 0.05 
1 1 1 -18 22 10 o 5.389733 2.279434  0.4072109      5.913013 32.35300      135.5  -20.30032      32.53324 1.114635       6.013166 10.36222 4.788572 5.596076 2.328018 4.766148       5.324481 0.02 
1 1 1 -18 22 11 o 23.94211 1.488663  81.08279       9.908679 26.77941      34.2   46.10577       30.72695 85.14220       10.46790 17.13758 5.588208 24.52680 1.535294 -7.389215      5.795274 0.07 
1 1 1 -18 22 12 o 24.50961 1.488973  85.03008       10.14800 12.17893      -146.6 185.1474       45.91447 79.88821       10.40533 34.40536 4.916140 23.73488 1.578090 10.67048       5.163216 0.04 
1 1 1 -18 22 13 o 19.15359 1.690105  52.34049       8.951601 14.32020      -150.0 51.64180       30.90996 52.40446       9.352379 17.75303 5.586478 19.14663 1.768280 -1.393604      5.859654 0.03 
1 1 1 -18 22 14 o 19.77753 1.636830  55.80088       8.963618 13.90523      -9.9   77.17520       31.16446 53.87317       9.359099 21.58212 5.224902 19.40306 1.745070 2.179062       5.508618 0.03 
1 1 1 -18 22 15 o 19.31406 2.101836  54.13063       11.15911 16.12621      66.9   48.64633       32.58578 54.85925       11.87726 16.91714 5.760598 19.39979 2.231957 -2.482647      6.177874 0.04 
1 1 1 -18 22 16 o 17.89384 2.950938  48.53159       14.23899 6.389521      -2.4   64.34292       31.51927 44.47738       15.96045 19.04421 5.571462 16.85865 3.503061 2.185553       6.581233 0.02 
1 1 1 -18 22 17 o 27.89169 1.484345  110.9827       11.52534 10.11146      -25.0  93.30585       31.02826 113.8120       12.41347 23.31359 4.918545 28.20658 1.581521 -4.892981      5.166555 0.05 
1 1 1 -18 22 18 o 19.84754 1.755242  57.11114       9.632951 8.849373      -112.9 65.83930       27.24538 55.86419       10.29810 19.07157 5.038648 19.56397 1.908264 -0.4923992     5.387898 0.03 
1 1 1 -18 22 19 o 6.576823 2.691598  3.284742       7.863712 11.42462      126.0  0.000000       0.000000 3.284742       7.863712 ?        ?        6.576823 2.691598 ?              ?        0.01 
1 1 1 -18 22 20 o 21.25433 1.793993  66.22187       10.55379 10.04772      57.3   34.94788       42.52588 68.27445       10.89462 13.67576 5.951751 21.56557 1.825301 -7.889812      6.225357 0.04 
1 1 1 -18 22 21 o 23.45521 1.771661  81.01164       11.52412 4.277775      -146.4 76.77074       40.90602 81.37724       12.01060 17.02605 6.375228 23.45620 1.847628 -6.430151      6.637564 0.02 
1 1 1 -18 22 22 o 14.28160 1.884332  30.77711       7.335472 21.11133      -31.2  49.35861       10.10119 10.04398       10.67001 18.02421 2.041804 8.364241 3.226352 9.659973       3.818156 0.06 
1 1 1 -18 22 23 o 10.55695 2.647265  18.56748       7.793037 8.585222      106.7  24.32578       8.687415 -5.158154      17.63406 12.13085 2.638516 7.397325 3.454612 4.733528       4.346966 0.02 
1 1 1 -18 22 24 o 11.67374 2.818844  23.50770       9.088901 8.003527      160.9  38.83288       11.58187 -1.059467      14.66403 15.07956 2.853508 7.114596 3.261124 7.964960       4.333294 0.02 
1 1 1 -18 22 25 o 6.744203 2.952935  3.224598       10.60594 10.71951      -134.1 3.916034       11.77495 0.2518921      24.41514 7.051977 3.098836 8.245419 3.915547 -1.193442      4.993425 0.02 
1 1 1 -18 22 26 o 9.401907 4.387279  19.24998       28.34929 6.407690      21.4   0.000000       0.000000 19.24998       28.34929 ?        ?        9.401907 4.387279 ?              ?        0.01 
1 1 1 -18 23 1  o 9.391186 3.207706  11.89610       10.10507 17.73748      113.0  24.36239       16.26236 4.055339       12.89716 12.85404 4.053079 8.381625 3.440504 4.472411       5.316439 0.01 
1 1 1 -18 23 2  o 17.49831 2.432056  44.41423       11.56902 8.405004      -40.9  58.16148       18.45740 35.51835       14.84762 19.74585 3.472381 15.33377 3.537726 4.412078       4.957110 0.01 
1 1 1 -18 23 3  f 13.55641 3.418438  27.69730       12.94282 28.30303      -125.9 76.46519       45.21777 23.34521       13.50799 21.53941 6.753882 12.50381 3.644336 9.035602       7.674380 0.03 
1 1 1 -18 23 4  o 17.68243 2.687709  45.69593       12.86060 4.982155      33.5   51.25712       19.79191 41.63190       16.91932 18.34419 3.976607 16.56474 3.744171 1.779451       5.461888 0.01 
1 1 1 -18 23 5  o 12.57180 1.977453  22.90042       6.716558 9.363132      82.6   16.57684       19.91040 23.71243       7.134776 11.80209 4.441732 12.77723 2.069348 -0.9751425     4.900121 0.01 
1 1 1 -18 23 6  o 10.36841 2.240541  15.85963       6.300740 34.71834      115.8  9.081141       20.38761 16.57541       6.625060 10.75470 4.359059 10.59368 2.304118 0.1610270      4.930553 0.03 
1 1 1 -18 23 7  o 26.18690 2.417243  98.68999       17.48592 30.36840      -116.4 146.8575       26.72189 62.61972       23.12409 31.73694 3.051192 20.17067 4.238226 11.56627       5.222292 0.08 
1 1 1 -18 23 8  o 29.33076 1.433022  121.4472       11.70767 15.73124      -85.4  194.7914       39.10489 114.2257       12.27051 36.06164 3.945601 28.41749 1.551374 7.644156       4.239638 0.05 
1 1 1 -18 23 9  o 23.17071 1.519258  76.05127       9.780910 11.99663      150.7  78.86698       28.15528 75.66483       10.43052 22.41783 4.647967 23.08806 1.627418 -0.6702347     4.924641 0.03 
1 1 1 -18 23 10 o 21.73617 1.546963  67.04945       9.333100 11.82079      -47.6  78.44276       28.81028 65.71361       9.865084 22.21859 4.782800 21.49304 1.655578 0.7255478      5.061237 0.03 
1 1 1 -18 23 11 o 21.27412 1.553633  64.31683       9.170786 21.94987      60.9   126.0886       31.37644 58.54679       9.589542 28.69135 4.024716 20.25504 1.710522 8.436306       4.373125 0.05 
1 1 1 -18 23 12 o 36.17739 1.310074  184.8141       13.21984 3.071813      -33.8  212.1650       34.73659 180.1817       14.29557 37.70446 3.331739 35.68171 1.436926 2.022755       3.628394 0.01 
1 1 1 -18 23 13 o 34.91338 1.366500  172.5171       13.30372 11.93244      -104.4 231.6490       49.55504 167.9243       13.81071 37.93635 4.781416 34.42039 1.439291 3.515953       4.993345 0.06 
1 1 1 -18 23 14 o 15.64298 2.377842  36.22988       10.06557 10.59927      -62.9  7.013994       31.46541 39.56042       10.62382 11.83638 5.135684 16.35242 2.396446 -4.516044      5.667293 0.02 
1 1 1 -18 23 15 o 15.57128 2.045365  35.53032       8.683334 18.27324      -178.2 28.81103       30.01830 36.14391       9.071143 13.82422 5.389655 15.67881 2.125486 -1.854598      5.793623 0.05 
1 1 1 -18 23 16 o 24.37231 1.552833  85.14299       10.51884 6.908828      45.6   74.61932       28.60768 86.78820       11.31122 20.50961 5.031154 24.56433 1.657849 -4.054710      5.297261 0.03 
1 1 1 -18 23 17 o 15.18974 2.829800  35.85548       11.56752 1.660491      46.9   11.50033       34.46682 38.94697       12.27975 11.92590 5.268680 15.81592 2.885252 -3.890016      6.006968 0.00 
1 1 1 -18 23 18 o 5.666394 2.572803  -3.734157      8.853029 5.007777      -167.7 -2.161803      39.47780 -3.817417      9.084401 11.21869 5.215604 5.735567 2.604996 5.483125       5.829968 0.00 
1 1 1 -18 23 19 o 5.730786 2.519969  -0.7167714     7.798753 10.73287      22.0   -4.266315      38.16892 -0.5621309     7.966824 10.70474 5.025934 5.815653 2.552466 4.889088       5.636940 0.01 
1 1 1 -18 23 20 o 7.164450 2.820028  5.973584       8.284290 5.058455      177.7  61.81764       35.54878 2.766663       8.518838 15.76546 5.934687 6.545483 2.750292 9.219976       6.540995 0.01 
1 1 1 -18 23 21 o 9.765590 3.002680  16.04309       8.986680 5.363024      115.7  -15.84686      34.95166 18.30055       9.299322 9.205366 4.452314 10.38849 3.022612 -1.183124      5.381383 0.01 
1 1 1 -18 23 22 o 19.13896 2.007761  56.19310       10.57634 6.180162      -143.1 70.70509       12.38608 17.13019       20.32135 21.39977 2.098595 9.997552 4.226822 11.40222       4.719123 0.03 
1 1 1 -18 23 23 o 11.33023 2.758650  22.01894       8.649724 12.92494      143.2  40.90274       10.84600 -10.97756      14.33702 15.76600 2.549235 6.146395 2.941334 9.619602       3.892306 0.03 
1 1 1 -18 23 24 o 10.02161 3.336328  19.44131       10.93225 3.829734      -91.2  26.11559       12.46672 -2.774823      22.74493 11.40089 3.541961 7.891961 3.756681 3.508931       5.163152 0.01 
1 1 1 -18 23 25 f 9.354632 4.292565  18.77446       25.50078 9.297672      -14.5  0.000000       0.000000 18.77446       25.50078 ?        ?        9.354632 4.292565 ?              ?        0.02 
1 1 1 -18 23 26 o 9.588765 4.453030  28.26386       28.65768 5.037488      135.9  0.000000       0.000000 28.26386       28.65768 ?        ?        9.588765 4.453030 ?              ?        0.01 
1 1 1 -18 24 1  o 26.74116 1.782282  101.7486       13.23980 23.05218      75.7   122.8117       20.89463 87.61816       17.11401 29.10762 2.596547 24.57534 2.528579 4.532282       3.624330 0.06 
1 1 1 -18 24 2  o 16.19034 2.758716  38.79640       12.03185 9.273594      -17.6  57.39243       18.84974 26.01039       15.63014 19.45415 3.600604 13.08597 3.947343 6.368176       5.342833 0.01 
1 1 1 -18 24 3  o 22.61338 1.994114  73.23002       12.46978 15.63774      -57.1  82.17674       21.33983 68.59112       15.36620 23.47624 3.348276 21.69915 2.585410 1.777088       4.230283 0.04 
1 1 1 -18 24 4  o 23.76559 6.803426  98.84710       47.47092 11.61960      32.6   98.84710       47.47092 0.000000       0.000000 23.76559 6.803426 ?        ?        ?              ?        0.03 
1 1 1 -18 24 5  f 15.10937 1.840309  32.84040       7.608628 23.43347      143.0  24.41497       20.47484 34.19030       8.195514 13.04410 4.560716 15.39483 1.949033 -2.350730      4.959723 0.04 
1 1 1 -18 24 6  o 33.82825 1.320223  161.4189       12.45383 33.81176      -83.2  175.3796       29.07761 158.2826       13.78188 34.56680 3.041842 33.45658 1.478050 1.110214       3.381928 0.13 
1 1 1 -18 24 7  o 10.50558 2.311810  16.41056       6.601074 6.370325      -135.1 10.65433       31.24692 16.67945       6.753493 12.49592 5.259950 10.58660 2.345109 1.909325       5.759046 0.01 
1 1 1 -18 24 8  o 13.57503 3.106522  28.01954       11.52663 33.75147      6.9    50.68224       27.51336 23.19510       12.69437 17.56784 5.222795 12.31725 3.515651 5.250587       6.295823 0.05 
1 1 1 -18 24 9  o 17.42094 1.957119  43.80229       9.361199 18.57382      -149.2 14.51586       27.67410 47.58633       9.947605 12.32626 5.047499 18.15560 1.993860 -5.829335      5.427036 0.04 
1 1 1 -18 24 10 o 9.309699 2.493825  12.99141       6.616531 25.48263      89.8   21.36017       28.57981 12.51746       6.801306 13.17079 5.221055 9.151048 2.560189 4.019746       5.814980 0.03 
1 1 1 -18 24 11 o 25.06052 1.472144  89.25803       10.26205 30.40532      -70.0  105.6305       31.75767 87.34915       10.84379 25.53654 4.621266 24.75941 1.575757 0.7771339      4.882531 0.10 
1 1 1 -18 24 12 o 6.881865 2.668496  4.788736       7.327513 11.19577      -170.3 -7.668744      27.53256 5.738368       7.601672 9.958581 4.527737 7.195840 2.736268 2.762741       5.290327 0.01 
1 1 1 -18 24 13 o 9.213305 2.588934  12.86835       6.938798 13.62112      -25.7  5.125288       27.40093 13.39891       7.172585 10.94882 4.771060 9.391182 2.629781 1.557642       5.447821 0.02 
1 1 1 -18 24 14 o 23.93473 1.526486  82.01971       10.15460 12.85711      165.2  28.49578       28.03369 90.10319       10.89445 13.47383 5.220891 25.07633 1.562768 -11.60250      5.449766 0.05 
1 1 1 -18 24 15 o 23.51332 1.634855  79.71331       10.67310 6.409051      62.9   107.5172       45.37694 78.08501       10.98118 22.24308 6.729257 23.24026 1.703033 -0.9971828     6.941414 0.03 
1 1 1 -18 24 16 o 14.10805 2.264572  30.04777       8.624209 15.92742      -20.4  24.38712       34.16879 30.43292       8.912779 12.87626 5.464029 14.16914 2.332525 -1.292882      5.941068 0.04 
1 1 1 -18 24 17 o 5.211771 2.354431  -2.841022      7.302219 12.44369      -134.2 -2.369553      24.15131 -2.888459      7.660773 9.272596 4.225456 5.342594 2.412723 3.930003       4.865769 0.01 
1 1 1 -18 24 18 o 10.23060 2.864589  16.94260       8.511013 0.9852461     63.8   58.22736       36.42556 14.55851       8.753308 15.65096 5.980465 9.517516 2.969678 6.133440       6.677196 0.00 
1 1 1 -18 24 19 o 11.22820 3.934800  22.60981       15.24595 12.35162      81.7   -18.42498      35.86057 31.66316       16.84402 9.372531 4.527469 12.96384 4.129516 -3.591309      6.127877 0.03 
1 1 1 -18 24 20 o 11.97488 2.810505  23.85549       9.240546 7.516447      -47.9  41.30724       35.78073 22.60835       9.565022 12.81285 5.517640 11.55853 2.951852 1.254316       6.257618 0.02 
1 1 1 -18 24 21 o 7.318314 3.073452  5.462064       10.62992 4.119917      -161.8 36.32287       31.81299 1.583482       11.27813 11.94779 5.174070 6.840533 3.018295 5.107255       5.990084 0.01 
1 1 1 -18 24 22 o 13.11524 2.313746  27.79224       8.168393 15.23883      -171.2 29.46282       10.07409 24.58595       13.95641 13.07844 2.838658 11.06567 3.769955 2.012768       4.719167 0.05 
1 1 1 -18 24 23 o 10.29183 4.347428  25.09372       21.46673 7.120611      -4.3   0.000000       0.000000 25.09372       21.46673 ?        ?        10.29183 4.347428 ?              ?        0.02 
1 1 1 -18 24 24 o 7.738128 3.674434  -0.2297393     21.49468 6.862268      -63.4  0.000000       0.000000 -0.2297393     21.49468 ?        ?        7.738128 3.674434 ?              ?        0.01 
1 1 1 -18 24 25 o 6.940287 3.439124  -18.13088      25.08409 7.701259      150.0  0.000000       0.000000 -18.13088      25.08409 ?        ?        6.940287 3.439124 ?              ?        0.01 
1 1 1 -18 25 1  o 14.89646 2.856351  33.42775       11.45549 5.594909      17.9   25.13988       17.23299 39.98954       15.33382 12.81713 4.185345 16.07576 3.512459 -3.258629      5.463925 0.01 
1 1 1 -18 25 2  o 17.42876 1.648564  43.46606       7.932144 13.98695      -5.1   32.79853       18.02037 46.02967       8.833996 14.39529 4.213089 17.90262 1.790141 -3.507337      4.577633 0.03 
1 1 1 -18 25 3  f 4.715832 2.034999  -0.3629512     4.886662 27.51853      134.5  10.74091       16.46695 -1.435230      5.117173 10.10378 3.976213 4.592090 2.029342 5.511693       4.464135 0.01 
1 1 1 -18 25 4  o 33.59898 1.307526  159.5116       12.25060 11.75530      -141.8 160.1712       25.12829 159.3059       14.03099 33.04058 2.746925 33.51662 1.502181 -0.4760399     3.130837 0.05 
1 1 1 -18 25 5  o 20.80819 1.597570  61.74838       9.216590 4.647524      166.0  44.99300       28.96166 63.63646       9.722016 16.46850 5.428446 21.10818 1.661918 -4.639679      5.677147 0.01 
1 1 1 -18 25 6  o 7.990670 2.477571  9.270894       6.103224 29.03306      5.4    14.55589       43.78593 9.166178       6.163392 14.03489 6.074020 7.961242 2.493088 6.073646       6.565761 0.03 
1 1 1 -18 25 7  o 28.41996 1.418491  114.5582       11.22757 12.11636      129.9  87.70332       29.01805 119.2863       12.17589 23.22538 4.634429 28.97328 1.509359 -5.747898      4.874022 0.05 
1 1 1 -18 25 8  o 17.17467 1.721254  42.42496       8.148125 9.816985      -144.4 60.92698       28.32711 40.75604       8.507682 18.86127 5.205503 16.79486 1.843369 2.066412       5.522253 0.02 
1 1 1 -18 25 9  o 25.95131 1.425597  95.73734       10.29663 13.65267      62.5   76.71667       29.26420 98.42479       11.00002 21.24884 5.011286 26.28859 1.503943 -5.039743      5.232096 0.05 
1 1 1 -18 25 10 o 23.65624 2.609348  83.13873       16.95982 11.72914      -134.1 30.24399       27.85022 114.3158       21.38160 13.92274 5.250316 27.65509 2.806093 -13.73235      5.953148 0.04 
1 1 1 -18 25 11 o 12.47609 2.521576  23.62828       8.486766 20.87778      -81.6  34.12362       26.44064 22.42282       8.960906 14.28525 5.163031 12.08032 2.720613 2.204936       5.835977 0.04 
1 1 1 -18 25 12 o 29.88060 1.382695  127.2177       11.51191 20.75578      78.5   70.96803       28.61698 138.0778       12.57420 19.86779 5.122558 31.10184 1.451049 -11.23406      5.324110 0.10 
1 1 1 -18 25 13 o 22.30551 1.563469  71.57736       9.681733 13.72017      141.6  48.70122       26.61820 75.06523       10.39364 16.18807 5.194840 22.81143 1.641795 -6.623362      5.448105 0.05 
1 1 1 -18 25 14 o 13.85168 2.161279  28.77386       8.091226 12.80033      -161.7 29.56646       25.18211 28.68261       8.544291 13.11692 4.982014 13.76851 2.302385 -0.6515808     5.488300 0.03 
1 1 1 -18 25 15 o 7.156718 2.677006  6.469306       7.208838 14.65222      34.7   7.808862       24.14463 6.338207       7.553362 10.24912 4.472167 7.196316 2.729634 3.052807       5.239388 0.02 
1 1 1 -18 25 16 o 16.24232 2.067387  39.57091       9.169371 8.039483      -44.8  53.77772       36.78390 38.62962       9.468263 15.31340 5.967344 15.98807 2.176073 -0.6746664     6.351731 0.03 
1 1 1 -18 25 17 o 14.69473 2.290210  33.26786       9.096203 2.867866      -109.8 57.57806       35.25037 31.53363       9.415066 15.33523 5.877375 14.20002 2.462353 1.135214       6.372340 0.01 
1 1 1 -18 25 18 o 8.731409 2.922594  12.27463       8.387103 4.501211      -112.3 8.578462       33.74902 12.51792       8.658743 10.52377 4.868160 8.807831 2.969729 1.715942       5.702479 0.01 
1 1 1 -18 25 19 o 7.751395 3.118045  7.701934       10.34411 6.543100      -11.0  -34.43225      31.14853 12.92463       10.96649 7.856246 3.882010 8.906017 3.307578 -1.049772      5.100007 0.01 
1 1 1 -18 25 20 o 9.477113 3.607035  15.96383       13.21721 11.74422      131.0  4.520307       26.03438 19.93748       15.34130 9.110542 4.235503 10.21751 3.886733 -1.106972      5.748581 0.02 
1 1 1 -18 25 21 o 7.431498 3.111218  6.676030       10.84048 7.374099      -53.3  12.15155       26.53142 5.578722       11.87714 9.432523 4.346560 7.410613 3.184954 2.021910       5.388554 0.01 
1 1 1 -18 25 22 o 5.583446 2.694219  -11.55219      12.61576 1.849915      63.6   0.000000       0.000000 -11.55219      12.61576 ?        ?        5.583446 2.694219 ?              ?        0.00 
1 1 1 -18 25 23 o 7.501231 3.555471  -1.050728      19.94780 9.066378      50.2   0.000000       0.000000 -1.050728      19.94780 ?        ?        7.501231 3.555471 ?              ?        0.01 
1 1 1 -18 25 24 f 7.242924 3.515375  -5.568744      22.28208 2.562899      165.8  0.000000       0.000000 -5.568744      22.28208 ?        ?        7.242924 3.515375 ?              ?        0.00 
1 1 1 -18 25 25 o 9.722356 4.473886  33.97392       27.97109 3.072345      -149.6 0.000000       0.000000 33.97392       27.97109 ?        ?        9.722356 4.473886 ?              ?        0.01 
1 1 1 -18 26 1  o 24.07009 1.914235  83.57088       12.76716 10.50470      -60.0  97.58993       20.43926 74.60134       16.34900 25.51671 2.919510 22.40547 2.663803 3.111238       3.952137 0.03 
1 1 1 -18 26 2  o 9.622119 3.747561  10.54936       14.50136 12.54260      152.4  28.36753       17.30133 -31.52948      26.58764 13.31230 4.178216 8.183443 3.939344 5.128858       5.742466 0.01 
1 1 1 -18 26 3  o 16.92235 1.741425  41.30558       8.115947 12.46867      38.6   25.97219       21.17055 43.94730       8.787307 12.98038 4.628595 17.43191 1.831593 -4.451526      4.977813 0.03 
1 1 1 -18 26 4  o 18.80119 1.636410  50.73901       8.510293 10.34758      -82.7  47.65553       21.09003 51.33875       9.301172 16.94681 4.411876 18.86518 1.785944 -1.918369      4.759647 0.02 
1 1 1 -18 26 5  o 31.98993 1.443845  145.5547       12.87134 5.479700      22.0   163.9161       26.65736 139.9726       14.69824 33.07704 2.914333 31.26676 1.688832 1.810286       3.368307 0.02 
1 1 1 -18 26 6  o 5.152702 2.111453  1.525235       4.846888 8.288438      -176.3 -28.82172      22.06611 3.063621       4.968221 7.340790 3.547358 5.644795 2.194936 1.695994       4.171509 0.01 
1 1 1 -18 26 7  o 8.064993 2.437369  9.666522       5.955305 13.22351      -176.9 -25.87671      41.48728 10.41431       6.017625 10.78172 5.115374 8.333968 2.433368 2.447751       5.664656 0.01 
1 1 1 -18 26 8  o 11.28402 2.281620  19.19342       6.945584 7.197079      -82.8  7.514381       25.59497 20.12182       7.216368 10.83134 4.665521 11.54851 2.317219 -0.7171707     5.209280 0.01 
1 1 1 -18 26 9  o 24.27689 1.667441  84.83594       11.24110 11.67802      -176.1 98.08556       28.33101 82.36027       12.24634 24.24911 4.341138 23.83611 1.853466 0.4130001      4.720256 0.05 
1 1 1 -18 26 10 o 34.91665 1.451983  174.1676       14.13371 22.87681      25.4   0.000000       0.000000 174.1676       14.13371 ?        ?        34.91665 1.451983 ?              ?        0.13 
1 1 1 -18 26 11 o 22.02438 1.538276  69.78021       9.406107 7.172880      -176.4 57.96608       25.22669 71.68792       10.13713 17.84120 4.907842 22.28129 1.639900 -4.440094      5.174571 0.03 
1 1 1 -18 26 12 o 6.701064 2.672443  4.240473       7.531606 11.56859      -55.0  -16.32113      23.39405 6.618097       7.955153 8.198003 3.875211 7.381446 2.800960 0.8165565      4.781489 0.01 
1 1 1 -18 26 13 o 7.414526 2.686728  7.451049       7.165881 10.83082      -131.6 -16.15241      27.14274 9.219465       7.429473 8.778399 4.156873 7.961169 2.749358 0.8172293      4.983830 0.01 
1 1 1 -18 26 14 o 17.71400 1.773707  46.14376       8.660327 9.684806      96.6   39.44727       22.95694 47.25487       9.351247 14.27712 4.835491 17.86177 1.903121 -3.584656      5.196522 0.03 
1 1 1 -18 26 15 o 17.03243 1.856984  43.12884       8.693863 16.41038      -9.6   16.34772       20.97729 48.68277       9.552899 10.57102 4.368451 18.06841 1.921814 -7.497386      4.772497 0.06 
1 1 1 -18 26 16 o 20.97723 2.088441  66.65776       12.07756 20.44458      -152.6 14.94929       34.56452 73.84913       12.89007 11.10777 5.059114 22.06461 2.116910 -10.95685      5.484154 0.09 
1 1 1 -18 26 17 o 10.46764 2.795398  18.28709       8.329347 10.79975      137.2  62.71520       31.03546 14.83860       8.646566 15.63169 5.600750 9.407906 2.953881 6.223780       6.331968 0.02 
1 1 1 -18 26 18 o 6.125369 2.749733  -1.012491      9.782737 3.561448      36.2   -12.24321      28.06279 0.5410997      10.43747 8.393091 4.042011 6.517221 2.888281 1.875870       4.967899 0.00 
1 1 1 -18 26 19 o 8.448136 3.257056  11.55532       10.87009 11.01281      -27.0  9.166656       25.68115 12.07667       11.99785 9.348689 4.296418 8.629043 3.394579 0.7196465      5.475616 0.02 
1 1 1 -18 26 20 o 8.451438 3.257244  12.25570       10.86875 3.220134      -8.7   18.36196       26.60996 11.03303       11.90728 9.805101 4.455318 8.274478 3.339390 1.530623       5.567888 0.01 
1 1 1 -18 26 21 o 6.096185 2.834294  -3.287928      11.66079 8.962914      144.0  0.000000       0.000000 -3.287928      11.66079 ?        ?        6.096185 2.834294 ?              ?        0.01 
1 1 1 -18 26 22 o 6.240734 3.037896  -13.24009      16.97359 1.680345      -38.6  0.000000       0.000000 -13.24009      16.97359 ?        ?        6.240734 3.037896 ?              ?        0.00 
1 1 1 -18 26 23 o 9.609493 4.228426  25.99129       21.99263 3.849149      30.5   0.000000       0.000000 25.99129       21.99263 ?        ?        9.609493 4.228426 ?              ?        0.01 
1 1 1 -18 27 1  o 10.46784 2.377921  16.68051       6.795641 19.15861      120.9  14.62755       16.82134 17.08092       7.428849 10.52036 4.052835 10.54949 2.549128 -0.2912617E-01 4.787852 0.03 
1 1 1 -18 27 2  o 6.387368 2.460130  4.307034       6.197169 24.61030      -60.8  0.4757112      20.15323 4.707150       6.512729 9.174909 4.042068 6.587821 2.525925 2.587087       4.766404 0.02 
1 1 1 -18 27 3  o 15.72530 3.550254  39.74824       15.22735 4.398037      102.9  44.67145       18.77613 30.28816       26.02731 16.36111 4.112695 13.59526 5.086387 2.765854       6.541070 0.01 
1 1 1 -18 27 4  o 20.77012 1.602948  62.05637       9.229925 2.558711      137.4  72.80959       21.43550 59.60884       10.22653 21.27116 3.743527 20.26768 1.825525 1.003473       4.164917 0.01 
1 1 1 -18 27 5  o 10.10092 2.403838  15.60015       6.685263 10.31305      124.4  1.132838       19.62895 17.49850       7.110357 9.105581 4.001127 10.69704 2.434090 -1.591461      4.683355 0.01 
1 1 1 -18 27 6  o 16.95771 1.740070  41.77253       8.127309 19.14083      -39.1  13.65025       20.89079 46.78793       8.822315 10.79687 4.399038 17.93900 1.783859 -7.142132      4.746966 0.05 
1 1 1 -18 27 7  o 16.94872 1.788241  41.86937       8.340365 15.57428      110.9  45.62197       22.36835 41.26340       8.988569 15.99801 4.697150 16.75697 1.956712 -0.7589626     5.088412 0.04 
1 1 1 -18 27 8  f 8.641934 2.567885  11.42085       6.652366 3.514740      -154.8 22.51560       25.80689 10.63116       6.885046 12.27533 4.929430 8.392112 2.636005 3.883217       5.589973 0.00 
1 1 1 -18 27 9  o 11.87633 2.297732  21.49594       7.348478 22.55105      -33.6  -7.625512      34.67341 22.86547       7.519286 10.47433 4.875763 12.26580 2.278008 -1.791478      5.381671 0.04 
1 1 1 -18 27 10 o 7.838947 2.582172  9.117301       6.553435 15.41835      143.6  -12.64271      19.74108 11.81234       6.947423 7.687383 3.610917 8.741198 2.630575 -1.053814      4.467510 0.02 
1 1 1 -18 27 11 o 12.97670 2.202023  25.58915       7.698485 5.579544      32.4   37.77426       25.28424 24.34408       8.082233 13.98578 5.049660 12.56442 2.389689 1.421359       5.586562 0.01 
1 1 1 -18 27 12 o 7.007855 2.561156  6.598228       6.531200 10.37000      -75.7  -8.093066      20.11354 8.329877       6.905394 7.996049 3.719230 7.580242 2.648725 0.4158072      4.566007 0.01 
1 1 1 -18 27 13 f 16.35508 3.035656  43.64356       13.36069 8.143314      32.6   34.55447       21.76812 49.13709       16.92336 13.24954 4.696658 16.80344 3.704624 -3.553906      5.981876 0.03 
1 1 1 -18 27 14 o 24.22328 1.502617  85.48122       10.11926 17.28766      103.2  63.88567       22.63836 90.87354       11.31230 18.15623 4.488567 24.88441 1.636172 -6.728182      4.777478 0.09 
1 1 1 -18 27 15 o 12.25702 2.640156  24.47297       8.773893 17.17450      -130.0 23.85240       34.26229 24.51652       9.076546 11.45438 5.143656 12.21029 2.729326 -0.7559042     5.822922 0.05 
1 1 1 -18 27 16 o 15.54715 2.790838  40.00479       11.67715 8.947886      35.4   48.12494       31.59797 38.72041       12.56676 13.40331 5.428866 15.02169 3.097235 -1.618380      6.250236 0.03 
1 1 1 -18 27 17 o 7.306091 2.868253  7.280604       8.550583 4.142526      172.3  -6.347909      27.43391 8.746982       8.998839 8.555199 4.087168 7.701606 2.964990 0.8535924      5.049367 0.01 
1 1 1 -18 27 18 o 5.014677 2.405839  -9.814754      9.726751 7.736158      -173.8 13.03575       25.35999 -13.75605      10.53224 9.478848 4.323466 4.923347 2.395802 4.555500       4.942896 0.01 
1 1 1 -18 27 19 o 6.486396 2.945029  -0.1856310     11.59889 6.978424      -27.9  0.000000       0.000000 -0.1856310     11.59889 ?        ?        6.486396 2.945029 ?              ?        0.01 
1 1 1 -18 27 20 o 9.340858 3.513029  17.56668       12.45017 8.515296      -1.7   0.000000       0.000000 17.56668       12.45017 ?        ?        9.340858 3.513029 ?              ?        0.02 
1 1 1 -18 27 21 o 8.512147 3.702345  13.79773       16.43545 11.69278      170.4  0.000000       0.000000 13.79773       16.43545 ?        ?        8.512147 3.702345 ?              ?        0.02 
1 1 1 -18 27 22 o 9.135666 4.024372  21.02602       19.97244 4.305796      -29.3  0.000000       0.000000 21.02602       19.97244 ?        ?        9.135666 4.024372 ?              ?        0.01 
1 1 1 -18 28 1  o 23.37336 2.454558  82.28355       15.79007 5.021933      -77.3  33.61107       31.82958 98.17174       18.18555 13.75486 5.491118 25.44341 2.594501 -11.68855      6.073205 0.02 
1 1 1 -18 28 2  o 24.20839 1.553805  84.44888       10.45380 4.110389      -158.1 79.60757       20.75412 86.09474       12.10098 22.24459 3.451164 24.32211 1.793385 -2.077518      3.889314 0.01 
1 1 1 -18 28 3  o 13.67295 2.164233  28.08792       7.992624 14.42680      -64.2  -0.1819225     17.70230 35.32644       8.957628 8.452108 3.752768 15.37387 2.143659 -6.921763      4.321867 0.03 
1 1 1 -18 28 4  o 13.47390 2.157936  27.30625       7.849430 2.752704      37.5   16.90572       18.15247 29.69825       8.705398 10.79239 4.195830 13.99629 2.306474 -3.203901      4.787986 0.01 
1 1 1 -18 28 5  o 7.004989 3.204558  -5.610567      14.06698 4.044649      -171.9 -5.905845      17.42941 -5.058848      23.82463 7.775259 3.560734 9.065673 4.155928 -1.290414      5.472710 0.00 
1 1 1 -18 28 6  o 19.30910 1.767215  54.52136       9.428123 24.92366      24.6   34.53366       20.75293 59.71951       10.58332 13.76285 4.597125 20.14520 1.902904 -6.382345      4.975399 0.08 
1 1 1 -18 28 7  o 8.991707 2.550914  12.62945       6.703518 17.79107      135.2  25.34021       19.14693 10.85375       7.156459 12.10985 4.391246 8.418560 2.692785 3.691285       5.151129 0.03 
1 1 1 -18 28 8  o 5.052803 2.214451  -0.6558428     5.977047 17.58116      -108.6 10.83658       19.03224 -1.913321      6.295559 9.839494 4.121081 4.948270 2.214766 4.891223       4.678514 0.01 
1 1 1 -18 28 9  o 6.771593 2.452554  6.180610       5.970214 9.773337      77.8   13.59554       18.59294 5.328198       6.304046 10.09264 4.135561 6.593531 2.495366 3.499107       4.830085 0.01 
1 1 1 -18 28 10 o 14.87684 2.010919  33.32487       8.144437 6.654351      -49.3  21.63713       26.22085 34.57289       8.568241 11.53818 4.835157 15.11788 2.083949 -3.579700      5.265130 0.02 
1 1 1 -18 28 11 f 20.71535 1.720109  63.27194       9.865680 2.775373      -143.3 68.90269       35.40915 62.79804       10.27245 16.52439 5.974499 20.58353 1.804489 -4.059139      6.241059 0.01 
1 1 1 -18 28 12 o 21.55613 1.605512  68.26584       9.599868 12.40938      155.0  29.30727       20.85025 78.74623       10.81430 12.14695 4.550867 23.10098 1.687182 -10.95403      4.853552 0.05 
1 1 1 -18 28 13 o 15.55807 2.031706  36.99889       8.620569 9.749368      151.0  33.42016       19.08397 37.91632       9.662573 12.78993 4.406884 15.58081 2.287783 -2.790872      4.965338 0.03 
1 1 1 -18 28 14 o 21.23717 1.782402  67.60492       10.47831 6.471931      -14.2  31.18573       29.07835 73.03967       11.23296 11.77934 5.021059 22.02876 1.841976 -10.24942      5.348262 0.03 
1 1 1 -18 28 15 o 8.588470 4.058439  -3.143399      25.61890 8.194983      -146.7 -3.143399      25.61890 0.000000       0.000000 8.588470 4.058439 ?        ?        ?              ?        0.01 
1 1 1 -18 28 16 o 15.61747 2.208646  38.73421       9.368496 15.39448      70.1   45.47044       26.50746 37.77267       10.01484 12.92418 5.057156 15.23112 2.435434 -2.306949      5.613035 0.06 
1 1 1 -18 28 17 o 6.654207 2.911057  2.785937       10.28794 5.164241      -126.1 20.16664       25.01495 -0.7524000     11.28666 9.909634 4.426552 6.380127 2.900056 3.529507       5.291945 0.01 
1 1 1 -18 28 18 o 7.063315 3.074573  4.701519       11.35292 3.338101      -53.3  0.000000       0.000000 4.701519       11.35292 ?        ?        7.063315 3.074573 ?              ?        0.01 
1 1 1 -18 28 19 f 5.069565 2.466184  -12.58534      11.13635 5.646636      -109.4 0.000000       0.000000 -12.58534      11.13635 ?        ?        5.069565 2.466184 ?              ?        0.01 
1 1 1 -18 28 20 o 7.878314 3.509208  9.409190       15.60531 7.682273      -97.9  0.000000       0.000000 9.409190       15.60531 ?        ?        7.878314 3.509208 ?              ?        0.02 
1 1 1 -18 28 21 o 6.129544 2.961618  -8.574643      15.36717 8.883782      65.1   0.000000       0.000000 -8.574643      15.36717 ?        ?        6.129544 2.961618 ?              ?        0.01 
1 1 1 -18 29 1  o 11.54004 3.355282  22.17128       11.46258 18.15153      66.7   30.56480       17.21032 15.47952       15.36693 13.07382 4.175239 10.15720 3.883626 2.916619       5.702208 0.03 
1 1 1 -18 29 2  o 22.37590 1.926303  74.00356       11.92537 29.10287      -130.5 34.27947       29.76320 81.60052       13.01584 13.33097 5.313871 23.44996 2.005885 -10.11899      5.679860 0.10 
1 1 1 -18 29 3  o 12.03665 2.605948  22.87086       8.509166 13.69483      30.6   5.868968       16.53442 28.99599       9.924264 8.799807 3.769493 13.52833 2.720088 -4.728522      4.648436 0.03 
1 1 1 -18 29 4  o 8.741056 3.720998  6.342384       15.93248 4.111978      83.5   6.342384       15.93248 0.000000       0.000000 8.741056 3.720998 ?        ?        ?              ?        0.01 
1 1 1 -18 29 5  o 29.44531 1.760594  127.1563       14.41778 9.007895      58.1   112.9303       21.70033 138.3991       19.29125 26.62181 2.967966 30.22590 2.301698 -3.604095      3.755880 0.04 
1 1 1 -18 29 7  o 13.89731 2.176976  29.57779       8.175371 8.387614      57.5   56.02771       17.53679 22.23335       9.240969 18.03668 3.606152 11.65820 2.859242 6.378482       4.602130 0.02 
1 1 1 -18 29 8  o 10.33589 2.713870  17.38498       7.935506 9.493705      -164.2 -7.071693      21.52735 21.23084       8.536672 8.175040 3.817533 11.43655 2.712893 -3.261506      4.683305 0.02 
1 1 1 -18 29 9  o 11.45764 2.522984  21.04175       7.857558 7.420230      -166.8 18.73719       17.72224 21.60562       8.766296 10.50257 4.127460 11.47635 2.766591 -0.9737864     4.968899 0.02 
1 1 1 -18 29 10 o 8.024233 2.767871  10.02961       7.529038 13.76286      39.0   20.61613       17.43598 7.603222       8.347379 10.70531 4.125655 7.480443 2.861789 3.224862       5.021042 0.02 
1 1 1 -18 29 11 o 6.372301 2.600262  3.909130       7.312615 6.421887      -107.1 6.937971       17.28877 3.249198       8.070035 8.667452 3.783131 6.427000 2.687084 2.240452       4.640313 0.01 
1 1 1 -18 29 12 o 5.625319 2.496478  -0.5575528     7.824689 9.488198      -120.2 25.49476       23.74924 -3.729928      8.287412 11.14448 4.630584 5.301786 2.438066 5.842694       5.233209 0.01 
1 1 1 -18 29 13 o 6.151074 2.725860  0.2753198      9.295288 0.4963939     -161.5 -4.827772      23.57380 1.214802       10.11480 8.209761 3.883548 6.501030 2.863847 1.708731       4.825305 0.00 
1 1 1 -18 29 14 o 7.171560 2.816986  7.155858       8.251543 8.989715      2.8    20.28123       24.88071 5.533822       8.746558 10.16344 4.483831 6.903165 2.833430 3.260275       5.304061 0.01 
1 1 1 -18 29 15 o 7.019992 2.823847  6.553433       8.484241 5.471329      96.7   16.65276       24.95561 5.233584       9.021612 9.647634 4.355984 6.842172 2.849378 2.805461       5.205147 0.01 
1 1 1 -18 29 16 o 7.783061 3.401586  7.041137       14.01725 5.171382      -99.2  0.000000       0.000000 7.041137       14.01725 ?        ?        7.783061 3.401586 ?              ?        0.01 
1 1 1 -18 29 17 o 4.267216 2.128373  -21.16145      10.25435 1.202680      -100.8 0.000000       0.000000 -21.16145      10.25435 ?        ?        4.267216 2.128373 ?              ?        0.00 
1 1 1 -18 29 18 o 10.15492 3.572238  22.46487       12.57390 5.142229      65.6   0.000000       0.000000 22.46487       12.57390 ?        ?        10.15492 3.572238 ?              ?        0.01 
1 1 1 -18 29 19 o 6.735887 3.143412  -0.8698775E-01 14.55676 5.258790      -151.4 0.000000       0.000000 -0.8698775E-01 14.55676 ?        ?        6.735887 3.143412 ?              ?        0.01 
1 1 1 -18 30 1  o 19.50880 1.930192  56.85456       10.38289 7.223794      23.8   17.47120       17.36534 78.76775       12.95328 10.41587 4.088003 22.89939 2.046163 -12.48352      4.571493 0.02 
1 1 1 -18 30 2  o 13.60784 2.669917  29.64847       9.788026 8.418499      -44.4  -3.287588      16.48418 47.58505       12.16470 7.600229 3.473878 17.38412 2.582987 -9.783888      4.328932 0.02 
1 1 1 -18 30 3  f 17.58678 2.027421  46.72673       9.779772 9.361932      -151.6 41.92674       18.08157 48.71156       11.62727 14.89920 4.176587 17.69414 2.414960 -2.794936      4.824512 0.03 
1 1 1 -18 30 4  o 11.74391 3.018058  23.12426       9.955774 10.00389      80.7   -6.655374      26.13674 28.17841       10.76752 8.839518 4.152972 12.98947 3.023776 -4.149950      5.137158 0.02 
1 1 1 -18 30 5  o 12.80515 2.713207  26.65191       9.404724 9.374223      -175.0 17.13119       17.44907 30.55013       11.16529 10.22041 4.070447 13.50703 3.033104 -3.286619      5.076245 0.02 
1 1 1 -18 30 6  o 9.489910 3.068892  15.06064       9.277715 21.47341      -72.0  -16.66995      22.67934 21.43793       10.16739 7.609199 3.656587 11.18552 3.130583 -3.576325      4.813645 0.04 
1 1 1 -18 30 7  o 14.50049 2.407710  33.26580       9.412379 11.36659      56.8   -1.816881      17.49876 47.54834       11.16512 7.792666 3.568370 17.42331 2.353771 -9.630646      4.274752 0.03 
1 1 1 -18 30 8  f 9.625625 3.682084  15.69293       13.81759 5.737738      129.7  9.634845       17.59609 25.43747       22.31666 9.006200 3.873751 11.27439 4.563916 -2.268188      5.986258 0.01 
1 1 1 -18 30 9  o 5.276213 2.412162  -3.094946      7.953659 6.281637      -68.0  -32.98087      23.41250 0.8041348      8.456597 6.764744 3.346838 6.045332 2.642102 0.7194118      4.264040 0.01 
1 1 1 -18 30 10 o 9.718865 2.875037  16.23110       8.353951 4.406539      -104.2 -16.91727      17.86108 25.51320       9.451478 6.541051 3.168254 12.26230 2.817969 -5.721247      4.240139 0.01 
1 1 1 -18 30 11 o 11.77678 2.642898  23.26324       8.481853 9.941446      -107.3 29.49771       17.97367 21.47710       9.620433 11.69672 4.252677 11.01512 3.031084 0.6815939      5.222330 0.03 
1 1 1 -18 30 12 f 9.112073 3.219375  14.84243       10.22091 10.22181      83.6   42.26210       25.37057 9.530009       11.16722 12.60133 4.942576 8.016475 3.234418 4.584852       5.906819 0.02 
1 1 1 -18 30 13 o 8.481663 2.956088  12.51644       8.597870 4.932658      79.3   37.29683       25.73845 9.403933       9.121865 11.71989 4.840624 7.733015 2.983056 3.986871       5.685971 0.01 
1 1 1 -18 30 14 o 11.44236 2.924739  23.60762       9.384425 6.072777      -1.0   25.18921       26.24422 23.37574       10.04883 10.20343 4.547471 11.21216 3.102724 -1.008726      5.505124 0.02 
1 1 1 -18 30 15 o 8.062057 3.326793  10.80777       12.14215 1.358920      170.1  0.000000       0.000000 10.80777       12.14215 ?        ?        8.062057 3.326793 ?              ?        0.00 
1 1 1 -18 30 16 o 8.138832 3.336508  11.86985       12.10923 6.563899      4.1    0.000000       0.000000 11.86985       12.10923 ?        ?        8.138832 3.336508 ?              ?        0.01 
1 1 1 -18 30 17 o 10.19952 3.602595  23.15993       12.79834 5.707159      119.5  0.000000       0.000000 23.15993       12.79834 ?        ?        10.19952 3.602595 ?              ?        0.02 
1 1 1 -18 31 1  o 8.652246 3.048220  11.98153       9.158010 23.63718      -36.9  -9.204655      16.31917 21.72067       11.06450 6.922091 3.261267 11.13459 3.312498 -4.212498      4.648495 0.03 
1 1 1 -18 31 2  o 11.99169 2.891612  24.10350       9.574462 15.51075      150.0  -14.77050      17.37186 41.06400       11.47456 6.707989 3.217421 15.93977 2.670984 -9.231785      4.181621 0.03 
1 1 1 -18 31 3  o 11.21260 2.919992  21.25749       9.236367 14.04113      74.7   13.94918       17.36058 24.14289       10.90835 9.600533 3.971363 11.75340 3.224972 -2.152868      5.115874 0.03 
1 1 1 -18 31 4  o 19.35263 2.086844  57.43858       11.10525 11.70630      -115.8 33.84024       24.86552 63.31837       12.41188 12.31758 4.874060 20.19702 2.237040 -7.879439      5.362910 0.04 
1 1 1 -18 31 5  o 9.918192 3.017292  16.91025       9.105540 4.248288      2.5    -8.327606      18.02664 25.55517       10.55040 7.248741 3.418983 12.13167 3.101211 -4.882931      4.615946 0.01 
1 1 1 -18 31 6  o 6.197054 2.721312  0.7304628      9.066655 5.224514      -104.8 -9.535232      25.27003 2.247229       9.713392 8.223676 3.927108 6.609256 2.860600 1.614420       4.858519 0.01 
1 1 1 -18 31 7  o 12.56931 2.984897  27.31720       10.32525 5.489342      19.0   25.20514       18.72926 28.23936       12.37574 11.06473 4.272808 12.37111 3.450759 -1.306381      5.492234 0.01 
1 1 1 -18 31 8  o 5.461981 2.491942  -2.631173      8.431763 14.57768      78.1   7.089476       17.41396 -5.608047      9.636743 8.464706 3.742033 5.459469 2.550993 3.005238       4.528838 0.01 
1 1 1 -18 31 9  o 5.482798 2.492098  -2.114633      8.333722 11.20215      -129.5 2.101259       17.93903 -3.274881      9.410865 7.938998 3.626902 5.649913 2.598124 2.289085       4.461464 0.01 
1 1 1 -18 31 10 o 6.519335 3.145635  -13.25606      17.19136 7.890187      -18.4  -13.25606      17.19136 0.000000       0.000000 6.519335 3.145635 ?        ?        ?              ?        0.01 
1 1 1 -18 31 11 o 7.382294 2.927878  8.031198       8.991898 2.056043      46.3   34.73780       25.92286 4.378358       9.587136 11.28323 4.772348 6.764274 2.883194 4.518956       5.575672 0.00 
1 1 1 -18 31 12 o 5.168499 2.412104  -4.409350      8.573451 3.817586      95.8   3.849996       25.37732 -5.473489      9.109026 8.485272 4.018466 5.206049 2.447722 3.279223       4.705254 0.00 
1 1 1 -18 31 13 o 4.656871 2.248101  -9.679688      8.807244 6.880197      -94.6  0.000000       0.000000 -9.679688      8.807244 ?        ?        4.656871 2.248101 ?              ?        0.01 
1 1 1 -18 31 14 o 6.946896 3.074397  4.233729       11.78550 4.890761      108.3  0.000000       0.000000 4.233729       11.78550 ?        ?        6.946896 3.074397 ?              ?        0.01 
1 1 1 -18 31 15 o 10.57047 3.540355  24.17176       12.30724 1.335598      -34.3  0.000000       0.000000 24.17176       12.30724 ?        ?        10.57047 3.540355 ?              ?        0.00 
1 1 1 -18 32 2  o 14.13619 4.279259  41.31484       18.34617 5.473494      148.7  29.84892       24.51992 55.89751       27.65242 11.60642 4.751760 14.78119 5.287776 -3.174775      7.109136 0.02 
1 1 1 -18 32 3  o 9.702867 3.071048  16.46465       9.328501 4.607205      148.5  12.93004       17.95299 17.77191       10.91812 9.291122 3.952344 9.942455 3.334634 -0.6513329     5.171151 0.01 
1 1 1 -18 32 4  o 7.746626 2.963968  9.004278       8.954790 5.806673      -38.3  -22.31864      17.28688 20.49183       10.46886 6.081580 2.982759 10.64063 3.234937 -4.559047      4.400190 0.01 
1 1 1 -18 32 5  o 8.674944 3.052236  12.86046       9.179967 2.933685      127.6  12.77603       18.74649 12.88710       10.52873 9.204505 3.978943 8.713368 3.239964 0.4911366      5.131214 0.01 
1 1 1 -18 32 6  o 8.122919 3.006674  10.81456       9.048086 5.298456      -116.6 46.67181       18.83525 0.5762095E-01  10.31638 14.67149 4.310954 6.327934 2.833498 8.343555       5.158782 0.01 
1 1 1 -18 32 7  o 9.677406 3.105093  17.00927       9.510310 2.490986      101.0  8.812420       19.37204 19.61213       10.91635 8.673470 3.883366 10.20676 3.330996 -1.533287      5.116255 0.01 
1 1 1 -18 32 8  o 8.694831 3.184460  13.44284       10.10516 3.613003      128.4  41.06332       19.41422 3.179131       11.83468 13.16344 4.446815 7.011681 3.092922 6.151764       5.416671 0.01 
1 1 1 -18 32 9  o 6.860744 2.819414  5.855796       8.673676 2.535256      -165.3 22.27863       18.61682 1.302571       9.802596 10.07096 4.133730 6.296609 2.794327 3.774349       4.989588 0.00 
1 1 1 -18 32 10 o 4.166792 2.046933  -13.40517      8.245064 5.710227      0.5    -6.428117      25.50697 -14.21925      8.712816 7.881125 3.809798 4.262344 2.095924 3.618782       4.348271 0.00 
1 1 1 -18 32 11 o 8.131340 3.235286  11.49610       11.01287 10.98783      173.5  -23.20310      27.81498 17.94689       11.99294 7.274187 3.607538 9.438961 3.467174 -2.164774      5.003561 0.02 
1 1 1 -17 0  1  o 201.0113 3.278620  5655.510       184.0187 40.79245      0.0    5655.510       184.0187 5655.510       184.0187 201.0113 3.278620 201.0113 3.278620 0.000000       0.000000 0.23 
1 1 1 -17 0  2  o 76.35258 1.941627  816.2955       41.35855 201.8226      0.0    816.2955       41.35855 816.2955       41.35855 76.35258 1.941627 76.35258 1.941627 0.000000       0.000000 0.44 
1 1 1 -17 0  3  o 31.78729 2.151600  143.1540       18.90433 8.357014      0.0    143.1540       18.90433 143.1540       18.90433 31.78729 2.151600 31.78729 2.151600 0.000000       0.000000 0.01 
1 1 1 -17 0  4  o 142.3302 3.649984  2839.754       144.9283 30.98409      180.0  2839.754       144.9283 2839.754       144.9283 142.3302 3.649984 142.3302 3.649984 0.000000       0.000000 0.14 
1 1 1 -17 0  5  o 59.32588 1.830476  493.2573       30.27481 40.38117      0.0    493.2573       30.27481 493.2573       30.27481 59.32588 1.830476 59.32588 1.830476 0.000000       0.000000 0.08 
1 1 1 -17 0  6  o 117.4868 2.250860  1931.516       73.82249 87.11256      180.0  1931.516       73.82249 1931.516       73.82249 117.4868 2.250860 117.4868 2.250860 0.000000       0.000000 0.34 
1 1 1 -17 0  7  o 5.824555 3.561426  3.969371       11.02571 88.04649      0.0    3.969371       11.02571 3.969371       11.02571 5.824555 3.561426 5.824555 3.561426 0.000000       0.000000 0.02 
1 1 1 -17 0  8  o 31.61654 2.628624  142.6370       22.83712 33.31972      180.0  142.6370       22.83712 142.6370       22.83712 31.61654 2.628624 31.61654 2.628624 0.000000       0.000000 0.04 
1 1 1 -17 0  9  o 149.0830 2.592629  3110.550       107.9153 48.44287      180.0  3110.550       107.9153 3110.550       107.9153 149.0830 2.592629 149.0830 2.592629 0.000000       0.000000 0.27 
1 1 1 -17 0  10 f 80.74743 1.880558  912.7893       42.37347 105.4673      0.0    912.7893       42.37347 912.7893       42.37347 80.74743 1.880558 80.74743 1.880558 0.000000       0.000000 0.32 
1 1 1 -17 0  11 o 55.55670 1.747128  432.6605       27.05812 12.32734      0.0    432.6605       27.05812 432.6605       27.05812 55.55670 1.747128 55.55670 1.747128 0.000000       0.000000 0.03 
1 1 1 -17 0  12 o 140.1107 2.477462  2747.779       96.91317 36.48321      180.0  2747.779       96.91317 2747.779       96.91317 140.1107 2.477462 140.1107 2.477462 0.000000       0.000000 0.21 
1 1 1 -17 0  13 o 47.99730 1.754006  323.2917       23.44979 38.84319      0.0    323.2917       23.44979 323.2917       23.44979 47.99730 1.754006 47.99730 1.754006 0.000000       0.000000 0.08 
1 1 1 -17 0  14 o 37.87616 1.791084  201.8780       18.85668 47.78684      180.0  201.8780       18.85668 201.8780       18.85668 37.87616 1.791084 37.87616 1.791084 0.000000       0.000000 0.08 
1 1 1 -17 0  15 o 91.90910 2.798443  1185.363       71.70888 62.77049      0.0    1185.363       71.70888 1185.363       71.70888 91.90910 2.798443 91.90910 2.798443 0.000000       0.000000 0.27 
1 1 1 -17 0  16 o 83.74275 1.904251  982.0468       44.50152 0.2602944     180.0  982.0468       44.50152 982.0468       44.50152 83.74275 1.904251 83.74275 1.904251 0.000000       0.000000 0.00 
1 1 1 -17 0  17 o 118.4074 2.243646  1963.356       74.16385 8.059292      180.0  1963.356       74.16385 1963.356       74.16385 118.4074 2.243646 118.4074 2.243646 0.000000       0.000000 0.04 
1 1 1 -17 0  18 o 7.191953 3.265913  10.51565       7.091894 43.62301      0.0    10.51565       7.091894 10.51565       7.091894 7.191953 3.265913 7.191953 3.265913 0.000000       0.000000 0.01 
1 1 1 -17 0  19 o 96.30053 2.941643  1303.002       78.97880 13.64605      180.0  1303.002       78.97880 1303.002       78.97880 96.30053 2.941643 96.30053 2.941643 0.000000       0.000000 0.06 
1 1 1 -17 0  20 o 4.229684 2.684628  0.7807171      6.891875 10.53096      0.0    0.7807171      6.891875 0.7807171      6.891875 4.229684 2.684628 4.229684 2.684628 0.000000       0.000000 0.00 
1 1 1 -17 0  21 o 73.43543 1.571043  755.2717       32.19999 23.00000      0.0    755.2717       32.19999 755.2717       32.19999 73.43543 1.571043 73.43543 1.571043 0.000000       0.000000 0.09 
1 1 1 -17 0  22 o 62.09648 1.591773  540.4807       27.57488 67.06067      180.0  540.4807       27.57488 540.4807       27.57488 62.09648 1.591773 62.09648 1.591773 0.000000       0.000000 0.23 
1 1 1 -17 0  23 o 8.487099 3.804446  14.66420       9.618521 52.31037      0.0    14.66420       9.618521 14.66420       9.618521 8.487099 3.804446 8.487099 3.804446 0.000000       0.000000 0.03 
1 1 1 -17 0  24 o 14.97573 5.379707  42.14752       20.58903 0.2791103     0.0    42.14752       20.58903 42.14752       20.58903 14.97573 5.379707 14.97573 5.379707 0.000000       0.000000 0.00 
1 1 1 -17 0  25 o 38.61976 1.769305  210.4580       18.99921 3.653194      180.0  210.4580       18.99921 210.4580       18.99921 38.61976 1.769305 38.61976 1.769305 0.000000       0.000000 0.01 
1 1 1 -17 0  26 o 5.449798 3.327791  3.779140       9.597708 13.25760      180.0  3.779140       9.597708 3.779140       9.597708 5.449798 3.327791 5.449798 3.327791 0.000000       0.000000 0.01 
1 1 1 -17 0  27 o 14.99899 3.353137  36.31694       12.27171 15.70417      0.0    36.31694       12.27171 36.31694       12.27171 14.99899 3.353137 14.99899 3.353137 0.000000       0.000000 0.03 
1 1 1 -17 0  29 o 18.70006 3.054569  54.02048       14.68116 4.782823      180.0  54.02048       14.68116 54.02048       14.68116 18.70006 3.054569 18.70006 3.054569 0.000000       0.000000 0.01 
1 1 1 -17 0  30 o 18.21207 3.161572  52.22134       14.63549 36.24759      0.0    52.22134       14.63549 52.22134       14.63549 18.21207 3.161572 18.21207 3.161572 0.000000       0.000000 0.10 
1 1 1 -17 0  31 o 23.26949 2.494462  81.06515       15.74731 31.48115      180.0  81.06515       15.74731 81.06515       15.74731 23.26949 2.494462 23.26949 2.494462 0.000000       0.000000 0.12 
1 1 1 -17 0  32 o 5.532548 3.532170  2.963882       12.13946 0.1790324     180.0  2.963882       12.13946 2.963882       12.13946 5.532548 3.532170 5.532548 3.532170 0.000000       0.000000 0.00 
1 1 1 -17 0  33 o 12.85456 4.517758  34.35490       14.71046 2.169914      0.0    34.35490       14.71046 34.35490       14.71046 12.85456 4.517758 12.85456 4.517758 0.000000       0.000000 0.01 
1 1 1 -17 0  34 o 6.001213 3.747473  6.632950       12.84201 3.136753      180.0  6.632950       12.84201 6.632950       12.84201 6.001213 3.747473 6.001213 3.747473 0.000000       0.000000 0.00 
1 1 1 -17 0  35 o 8.781274 4.928514  23.24129       18.25111 9.010496      0.0    23.24129       18.25111 23.24129       18.25111 8.781274 4.928514 8.781274 4.928514 0.000000       0.000000 0.02 
1 1 1 -17 0  36 o 7.655107 4.284372  16.73682       13.74389 5.407271      180.0  16.73682       13.74389 16.73682       13.74389 7.655107 4.284372 7.655107 4.284372 0.000000       0.000000 0.01 
1 1 1 -17 1  1  o 164.1333 2.816888  3769.826       129.1746 24.52649      18.5   3769.826       129.1746 0.000000       0.000000 164.1333 2.816888 ?        ?        ?              ?        0.12 
1 1 1 -17 1  2  o 159.2838 2.257090  3548.204       100.4457 67.66162      175.4  3486.970       120.7507 3685.760       180.9800 157.8619 2.737799 162.1492 3.994891 -4.287338      4.843005 0.31 
1 1 1 -17 1  3  o 96.97661 1.469818  1314.389       39.82368 65.70088      177.9  1318.566       56.57595 1310.286       56.06591 97.10695 2.085310 96.80212 2.073019 0.3048325      2.940395 0.20 
1 1 1 -17 1  4  f 63.90864 1.306660  570.7792       23.33098 52.63354      -7.3   564.3486       33.08259 577.1421       32.90807 63.50746 1.866532 64.22559 1.835817 -0.7181320     2.618046 0.11 
1 1 1 -17 1  5  o 193.3088 2.582566  5228.248       139.4806 38.60556      -17.5  5438.883       252.1021 5135.327       167.4433 196.8373 4.584144 191.5139 3.129368 5.323334       5.550435 0.24 
1 1 1 -17 1  6  o 198.2004 2.272066  5494.493       125.8161 99.38120      176.6  5523.143       178.9286 5466.474       176.9497 198.5919 3.224834 197.5734 3.205608 1.018494       4.547030 0.56 
1 1 1 -17 1  7  o 111.5662 1.768174  1740.149       55.11483 15.68530      177.8  1757.133       95.55580 1731.682       67.46841 111.9807 3.057100 111.2724 2.170213 0.7082977      3.749091 0.06 
1 1 1 -17 1  8  o 34.47614 1.323027  166.3631       12.72013 20.43240      -99.3  171.4451       18.31948 161.6320       17.67574 34.96573 1.882189 33.94815 1.870824 1.017578       2.653793 0.03 
1 1 1 -17 1  9  o 86.80789 1.368728  1053.240       33.19611 74.01282      -170.0 1054.805       47.17514 1051.704       46.72092 86.84918 1.944181 86.72221 1.928281 0.1269760      2.738267 0.24 
1 1 1 -17 1  10 o 131.8179 1.945254  2430.067       71.64099 70.06844      -4.9   2402.213       87.08940 2488.365       125.9955 131.0238 2.379054 133.1949 3.388514 -2.171112      4.140281 0.34 
1 1 1 -17 1  11 o 113.7087 1.543202  1807.575       49.02609 32.31428      101.0  1785.449       68.85282 1830.331       69.82410 112.9679 2.181502 114.3787 2.184989 -1.410797      3.087577 0.15 
1 1 1 -17 1  12 o 142.4983 1.769632  2839.645       70.45364 38.30198      -26.5  2827.337       99.29282 2852.125       99.98377 142.1135 2.500757 142.7344 2.507207 -0.6208344     3.541168 0.22 
1 1 1 -17 1  13 o 90.99983 1.601144  1157.918       40.70820 32.19351      -165.7 1161.940       50.02532 1150.033       70.04015 91.13570 1.964674 90.56102 2.771446 0.5746841      3.397183 0.12 
1 1 1 -17 1  14 o 155.9645 1.883396  3402.999       82.06880 35.68120      73.8   3326.570       113.8819 3485.576       118.3741 154.0946 2.645187 157.7273 2.686203 -3.632736      3.769974 0.24 
1 1 1 -17 1  15 o 35.80996 1.277023  179.4958       12.75609 41.19221      -131.6 179.8665       18.13416 179.1327       17.94696 35.81038 1.818451 35.73828 1.803234 0.7210159E-01  2.560941 0.07 
1 1 1 -17 1  16 o 48.63853 1.436150  331.0996       19.49464 35.63048      117.5  325.9892       33.43090 333.7327       23.99703 48.16982 2.492538 48.80859 1.762642 -0.6387672     3.052811 0.08 
1 1 1 -17 1  17 o 67.52390 1.280385  637.5063       24.15511 54.07171      -7.1   629.7140       34.10179 645.3525       34.21948 67.05462 1.821966 67.88425 1.805841 -0.8296356     2.565272 0.17 
1 1 1 -17 1  18 o 103.1372 1.471865  1487.956       42.41253 59.65432      10.1   1396.196       82.88383 1520.506       49.36523 99.65739 2.980147 104.2366 1.695080 -4.579224      3.428494 0.28 
1 1 1 -17 1  19 o 41.42968 1.172279  240.1964       13.55553 20.46575      164.4  257.0379       17.03299 211.1031       22.38706 42.84123 1.425026 38.76065 2.074821 4.080574       2.517058 0.04 
1 1 1 -17 1  20 o 57.18338 1.331310  457.4531       21.26962 26.81894      77.3   466.4876       24.02639 424.7217       45.73181 57.71557 1.491244 54.85958 2.995061 2.855988       3.345773 0.08 
1 1 1 -17 1  21 o 45.67470 1.268068  292.1070       16.16623 10.95310      149.7  257.8981       26.90669 311.4325       20.22345 42.80253 2.257974 47.13733 1.537663 -4.334801      2.731822 0.03 
1 1 1 -17 1  22 o 55.96461 1.113052  438.1378       17.40363 16.14081      105.1  430.7600       24.56621 445.5713       24.65895 55.42908 1.587952 56.37739 1.567041 -0.9483032     2.230966 0.05 
1 1 1 -17 1  23 o 43.56501 1.468807  266.2326       17.85220 18.75935      -37.2  271.4847       21.24417 253.6108       32.93344 43.95758 1.733194 42.28529 2.803472 1.672295       3.295970 0.05 
1 1 1 -17 1  24 o 33.68521 1.280140  159.2126       12.02587 31.25359      87.6   145.6616       16.67678 173.8933       17.35797 32.13604 1.865434 35.13702 1.773905 -3.000988      2.574215 0.07 
1 1 1 -17 1  25 o 18.58100 2.037343  49.29069       10.40332 10.76011      -137.6 47.30557       19.21844 50.11348       12.37287 17.73015 3.977774 18.65382 2.431906 -0.9236698     4.662280 0.02 
1 1 1 -17 1  26 o 19.03081 1.687931  51.45591       8.881769 29.16130      -142.8 62.96308       12.57827 40.01276       12.54324 20.95949 2.179780 16.49575 2.823047 4.463747       3.566656 0.05 
1 1 1 -17 1  27 o 8.323088 3.233031  6.810042       10.77032 15.52479      -154.9 0.000000       0.000000 6.810042       10.77032 ?        ?        8.323088 3.233031 ?              ?        0.01 
1 1 1 -17 1  28 o 10.06973 2.898159  15.19587       8.592205 20.31619      34.4   12.80885       12.42218 17.38541       11.89724 9.846214 3.541468 10.84090 3.472420 -0.9946871     4.959808 0.02 
1 1 1 -17 1  29 o 13.15455 3.401240  27.19121       12.59203 6.943885      26.0   27.19121       12.59203 0.000000       0.000000 13.15455 3.401240 ?        ?        ?              ?        0.01 
1 1 1 -17 1  30 o 27.84476 1.552660  111.2386       12.03116 8.302026      -134.5 98.17712       16.67605 125.4174       17.37471 25.72246 2.346239 29.23199 2.142272 -3.509533      3.177132 0.03 
1 1 1 -17 1  31 o 5.119720 2.388611  -6.525854      8.396901 15.28365      -145.3 4.830863       12.11375 -17.02941      11.64985 7.888768 3.294764 5.236746 2.541718 2.652021       4.161225 0.01 
1 1 1 -17 1  32 o 7.745598 2.986550  7.869494       9.140251 25.41548      21.6   8.913494       13.02845 6.857616       12.82646 8.559637 3.479011 8.185509 3.402228 0.3741283      4.866073 0.03 
1 1 1 -17 1  33 o 13.19094 2.742574  28.83233       9.777509 25.44220      -159.7 33.52884       14.56572 24.98039       13.19121 13.33613 3.752231 11.57114 3.650595 1.764990       5.235082 0.06 
1 1 1 -17 1  34 o 12.88540 3.110003  29.73429       11.06736 14.43518      50.8   18.53001       17.52262 37.17036       14.27510 9.824246 4.018927 13.86818 3.639234 -4.043930      5.421789 0.04 
1 1 1 -17 1  35 o 11.44304 3.039329  24.15520       9.879945 10.65419      3.6    23.08401       14.49296 25.08520       13.50410 10.37656 3.811479 10.91959 3.708550 -0.5430317     5.317962 0.02 
1 1 1 -17 1  36 o 9.217566 3.639039  18.09298       13.83185 15.17522      -151.0 18.09298       13.83185 0.000000       0.000000 9.217566 3.639039 ?        ?        ?              ?        0.03 
1 1 1 -17 2  1  o 110.8889 1.837145  1719.007       56.91704 115.1232      -88.2  1694.975       68.49963 1772.602       102.2940 110.0919 2.227009 112.4682 3.258875 -2.376312      3.947130 0.35 
1 1 1 -17 2  2  o 234.1706 2.618667  7671.936       171.3261 67.94408      -176.5 7613.828       240.6775 7731.629       243.9387 233.1069 3.695470 234.8991 3.716964 -1.792252      5.241405 0.43 
1 1 1 -17 2  3  o 152.2820 1.880483  3242.081       80.00714 40.81031      67.9   3256.282       113.7457 3228.174       112.5580 152.5536 2.668712 151.8952 2.652293 0.6583557      3.762537 0.19 
1 1 1 -17 2  4  o 260.6949 2.865462  9511.835       208.7076 99.69532      -77.8  9696.306       301.0255 9341.080       289.6189 262.9524 4.097466 258.1102 4.016159 4.842133       5.737488 0.64 
1 1 1 -17 2  5  o 65.30005 1.818686  596.5987       33.14812 46.43996      -35.6  0.000000       0.000000 596.5987       33.14812 ?        ?        65.30005 1.818686 ?              ?        0.10 
1 1 1 -17 2  6  o 52.20429 1.765708  381.4334       25.71642 36.24523      -58.9  0.000000       0.000000 381.4334       25.71642 ?        ?        52.20429 1.765708 ?              ?        0.07 
1 1 1 -17 2  7  o 35.12026 1.325310  172.6265       12.98094 65.75166      -58.9  192.5509       19.25873 156.0383       17.57256 37.06313 1.865838 33.35267 1.893570 3.710461       2.658376 0.08 
1 1 1 -17 2  8  o 120.2473 1.601551  2021.294       53.80555 78.87022      112.0  2041.716       76.99845 2001.806       75.21787 120.8106 2.281214 119.6263 2.250524 1.184341       3.204497 0.33 
1 1 1 -17 2  9  o 105.0090 1.483982  1541.361       43.53776 44.51437      51.9   1534.471       61.66422 1548.211       61.47958 104.7409 2.107203 105.2097 2.091531 -0.4688568     2.968974 0.18 
1 1 1 -17 2  10 o 251.4264 2.765510  8851.140       194.2661 108.9195      -96.3  8825.559       274.1070 8876.957       275.3648 250.7752 3.912232 251.5024 3.918820 -0.7272186     5.537392 0.72 
1 1 1 -17 2  11 o 98.73100 1.660932  1362.925       45.81591 15.47313      -8.1   1346.540       55.86638 1396.578       80.06653 98.11383 2.038025 99.81355 2.874109 -1.699715      3.523357 0.06 
1 1 1 -17 2  12 o 75.10249 1.501109  788.5471       31.49760 54.25758      28.6   788.8519       38.71802 787.9505       54.16173 75.10207 1.845230 74.97208 2.589612 0.1299973      3.179774 0.17 
1 1 1 -17 2  13 o 147.9702 1.816012  3062.461       75.07643 43.15508      -176.8 3097.296       107.1800 3028.904       105.1960 148.7151 2.579573 147.0668 2.560200 1.648315       3.634394 0.26 
1 1 1 -17 2  14 o 144.6282 1.787979  2925.904       72.24808 71.30978      6.1    2974.868       103.4695 2879.317       100.9263 145.7354 2.541188 143.3790 2.519463 2.356308       3.578454 0.42 
1 1 1 -17 2  15 o 216.4159 2.433118  6560.176       147.1171 92.13476      -126.4 6677.744       211.5145 6449.997       204.7598 218.0462 3.472008 214.3130 3.419678 3.733215       4.873299 0.68 
1 1 1 -17 2  16 o 68.79922 1.807892  662.7488       34.72084 28.12432      -10.5  0.000000       0.000000 662.7488       34.72084 ?        ?        68.79922 1.807892 ?              ?        0.09 
1 1 1 -17 2  17 o 129.3614 2.361120  2344.889       85.33624 47.50321      27.3   0.000000       0.000000 2344.889       85.33624 ?        ?        129.3614 2.361120 ?              ?        0.27 
1 1 1 -17 2  18 o 40.20508 1.888897  226.8065       21.15847 11.11122      -75.8  226.8065       21.15847 0.000000       0.000000 40.20508 1.888897 ?        ?        ?              ?        0.02 
1 1 1 -17 2  19 o 69.21750 1.044908  669.8040       20.20713 26.36864      50.6   669.0439       28.68977 670.5523       28.46595 69.15102 1.484970 69.22988 1.471706 -0.7886505E-01 2.090707 0.09 
1 1 1 -17 2  20 o 51.10736 1.040107  365.2042       14.85157 79.68542      138.2  353.4542       21.03166 376.8910       20.97503 50.23198 1.500270 51.87678 1.448586 -1.644806      2.085476 0.20 
1 1 1 -17 2  21 o 19.45291 1.999028  53.62210       10.71017 41.37804      -99.4  59.75514       11.36516 4.967182       32.01112 20.54535 2.005437 12.75820 5.344146 7.787146       5.708036 0.04 
1 1 1 -17 2  22 o 31.35179 1.310104  137.8177       11.45041 45.59518      25.5   127.1793       15.48217 150.6631       17.01242 30.05797 1.852579 32.72316 1.868569 -2.665188      2.631274 0.08 
1 1 1 -17 2  23 o 64.14655 1.162099  575.9226       20.82702 16.74574      -153.9 582.0126       29.49005 569.8624       29.41778 64.40273 1.640265 63.72415 1.653721 0.6785736      2.329219 0.07 
1 1 1 -17 2  24 o 39.47686 1.217490  218.5121       13.41218 21.36811      -165.6 199.3305       18.36101 240.4563       19.63877 37.62664 1.751392 41.34203 1.703897 -3.715389      2.443489 0.06 
1 1 1 -17 2  25 o 22.65167 1.544191  72.43824       9.714206 10.67290      -59.3  80.81622       13.58050 63.66011       13.90103 23.83889 2.059176 21.06305 2.405257 2.775843       3.166301 0.02 
1 1 1 -17 2  26 f 25.34199 2.069056  91.57170       14.52214 11.32133      -45.4  0.000000       0.000000 91.57170       14.52214 ?        ?        25.34199 2.069056 ?              ?        0.03 
1 1 1 -17 2  27 o 24.69703 1.576113  86.45370       10.81859 5.037065      45.8   90.54525       14.99840 82.01591       15.62011 25.12202 2.157758 23.83305 2.377503 1.288979       3.210676 0.01 
1 1 1 -17 2  28 o 24.74204 1.630806  87.14820       11.21038 3.983000      -150.4 92.69781       16.06953 81.88682       15.64667 25.29342 2.299065 23.72526 2.393151 1.568159       3.318565 0.01 
1 1 1 -17 2  29 o 23.22269 1.696682  77.35201       10.93243 7.985728      93.0   88.45944       15.76068 67.05154       15.17738 24.57301 2.323234 21.23449 2.613317 3.338528       3.496690 0.02 
1 1 1 -17 2  30 o 12.73477 3.609455  26.50871       13.42758 8.906172      -118.1 26.50871       13.42758 0.000000       0.000000 12.73477 3.609455 ?        ?        ?              ?        0.02 
1 1 1 -17 2  31 f 17.69688 2.088873  46.75002       10.12928 12.32573      12.0   46.29015       14.92861 47.14236       13.78909 16.86268 3.286860 17.24100 2.969772 -0.3783188     4.429785 0.03 
1 1 1 -17 2  32 o 15.16827 2.437177  35.95617       9.978648 3.134266      103.1  64.69695       15.72076 16.56307       12.91362 20.03678 2.891827 9.997015 3.608880 10.03976       4.624573 0.01 
1 1 1 -17 2  33 o 7.612625 2.977538  7.943212       9.185871 8.759806      109.1  4.396514       13.50292 10.99860       12.53282 7.717990 3.356391 8.625927 3.444951 -0.9079370     4.809682 0.01 
1 1 1 -17 2  34 o 10.11762 3.038500  18.38655       9.276225 4.521583      -85.1  16.95250       13.60936 19.63089       12.67730 9.524064 3.651479 10.09497 3.583629 -0.5709057     5.116218 0.01 
1 1 1 -17 2  35 o 6.409539 2.773687  3.144568       9.129007 9.907393      -163.3 5.345823       12.94520 0.9668502      12.87581 7.386390 3.247367 6.827480 3.101079 0.5589104      4.490221 0.01 
1 1 1 -17 2  36 o 9.286617 3.151953  16.93025       9.754613 7.844901      18.2   9.729521       13.82257 24.07403       13.76781 7.896967 3.415195 10.35603 3.727907 -2.459066      5.055773 0.02 
1 1 1 -17 3  1  o 144.3787 2.102983  2914.838       84.83001 51.27973      -65.9  3016.480       107.1645 2744.268       138.8250 146.8351 2.612223 139.9181 3.554141 6.917023       4.410853 0.21 
1 1 1 -17 3  2  o 190.5126 2.218095  5075.853       118.0632 20.65531      85.8   5101.521       167.9359 5050.768       166.0139 190.8864 3.148891 189.9373 3.128409 0.9491730      4.438745 0.12 
1 1 1 -17 3  3  o 76.85316 1.365255  825.4476       29.31475 3.618642      100.1  820.1788       41.68670 830.6019       41.23169 76.56573 1.950320 77.07684 1.914681 -0.5111084     2.733085 0.01 
1 1 1 -17 3  4  o 91.79346 1.624557  1177.804       41.66368 11.76597      -97.5  1168.940       70.75906 1182.508       51.54667 91.35130 2.775624 91.96169 2.006240 -0.6103821     3.424775 0.04 
1 1 1 -17 3  5  o 179.2245 2.109788  4492.008       105.6445 64.00744      111.0  4609.771       153.6744 4386.483       145.4708 181.4553 3.031245 177.0175 2.941364 4.437775       4.223751 0.36 
1 1 1 -17 3  6  o 246.6382 2.726817  8513.440       187.9002 90.92082      -41.1  8797.290       274.7871 8264.152       257.5150 250.4677 3.926754 242.7900 3.796303 7.677750       5.461805 0.61 
1 1 1 -17 3  7  f 168.1416 2.313936  3954.895       108.7019 80.31554      47.2   4073.433       195.1644 3901.583       130.8829 170.3899 4.099642 166.9499 2.805987 3.439941       4.967960 0.44 
1 1 1 -17 3  8  o 106.5570 1.503322  1587.129       44.75532 72.75121      -178.1 1593.850       64.12167 1580.745       62.49676 106.7479 2.149981 106.3110 2.104110 0.4369202      3.008271 0.28 
1 1 1 -17 3  9  o 120.6766 1.601120  2035.858       53.98310 29.16670      166.8  2060.064       77.38968 2012.918       75.33889 121.3458 2.282693 119.9519 2.248026 1.393875       3.203796 0.13 
1 1 1 -17 3  10 o 112.4007 1.538089  1766.170       48.30156 6.622683      81.2   1781.119       68.97781 1751.788       67.65873 112.8337 2.188064 111.9025 2.164079 0.9311295      3.077476 0.03 
1 1 1 -17 3  11 o 78.88190 1.526234  869.8915       33.63638 27.27218      107.8  876.1478       41.46151 857.8463       57.53005 79.14977 1.874928 78.23098 2.635881 0.9187851      3.234691 0.09 
1 1 1 -17 3  12 o 52.48759 1.430077  385.4151       20.95183 18.11823      -154.6 406.9815       26.25126 347.5690       34.77539 53.91845 1.744915 49.76239 2.509366 4.156063       3.056410 0.04 
1 1 1 -17 3  13 o 106.6271 1.490688  1589.604       44.40843 71.67091      26.7   1581.271       62.62906 1598.030       62.97840 106.3017 2.108749 106.8635 2.109364 -0.5617828     2.982656 0.32 
1 1 1 -17 3  14 o 69.74077 1.278737  679.9111       24.91603 29.66068      -115.5 695.6901       35.53543 664.6519       34.94515 70.49834 1.805633 68.90584 1.816767 1.592499       2.561435 0.10 
1 1 1 -17 3  15 o 97.85281 1.655288  1339.290       45.25408 7.508309      -78.6  1350.363       78.43320 1333.764       55.40676 98.09199 2.864977 97.61963 2.031490 0.4723587      3.512129 0.04 
1 1 1 -17 3  16 o 60.35180 1.247390  509.2161       21.03310 72.64021      22.6   514.8532       29.82019 503.6352       29.67095 60.63580 1.762103 59.97013 1.772812 0.6656761      2.499574 0.20 
1 1 1 -17 3  17 o 36.38722 1.246267  185.3382       12.65113 15.18882      58.0   174.1917       18.84407 194.4847       17.06999 35.22347 1.922121 37.24794 1.644341 -2.024464      2.529507 0.03 
1 1 1 -17 3  18 o 104.3875 1.471324  1524.311       42.91089 58.22353      -179.7 1532.932       86.52289 1521.499       49.41647 104.4211 2.968745 104.2676 1.696334 0.1535034      3.419210 0.28 
1 1 1 -17 3  19 o 58.09076 1.019842  471.7598       16.55202 2.880872      94.3   474.3166       23.67958 469.3171       23.14572 58.22530 1.455631 57.91916 1.430335 0.3061447      2.040765 0.01 
1 1 1 -17 3  20 o 72.20380 1.155930  729.1068       23.31859 14.49521      -56.1  767.6516       36.91666 703.5184       30.07882 74.03000 1.784858 70.89645 1.518538 3.133545       2.343432 0.05 
1 1 1 -17 3  21 o 48.81658 1.171061  333.3563       15.97194 42.51722      -42.6  333.2888       21.51107 333.4393       23.84415 48.75883 1.581148 48.75013 1.753489 0.8701324E-02  2.361092 0.11 
1 1 1 -17 3  22 o 50.78387 1.263636  360.9489       17.92910 22.84249      49.6   345.7644       22.39255 388.0702       29.92663 49.64860 1.616460 52.53894 2.042650 -2.890343      2.604872 0.07 
1 1 1 -17 3  23 o 36.91549 1.236048  191.0095       12.73040 37.32644      -105.2 187.2941       17.76798 194.9286       18.24864 36.49298 1.747761 37.22932 1.759402 -0.7363358     2.479953 0.09 
1 1 1 -17 3  24 o 24.18760 1.437361  82.33913       9.669559 37.89693      19.7   101.0530       13.51654 62.72233       13.83879 26.74976 1.819396 20.93921 2.409388 5.810556       3.019164 0.06 
1 1 1 -17 3  25 o 46.64798 1.656446  306.5488       21.55416 17.65903      -132.0 384.8086       84.91405 301.1591       22.28401 49.72858 6.249380 46.21828 1.728761 3.510296       6.484086 0.07 
1 1 1 -17 3  26 o 5.587268 2.407346  -0.4809796     6.818124 21.47365      109.5  1.107310       9.210271 -2.406649      10.14141 6.782574 2.855401 6.515994 2.869133 0.2665801      4.047869 0.01 
1 1 1 -17 3  27 f 23.19569 1.612813  76.37457       10.38696 4.041641      29.6   76.33738       14.54666 76.41324       14.83639 23.00579 2.293695 23.00238 2.341170 0.3410339E-02  3.277516 0.01 
1 1 1 -17 3  28 o 44.84023 1.338556  284.0099       16.75054 21.68023      -59.2  285.3056       23.75869 282.7294       23.61961 44.69001 1.907221 44.48877 1.904661 0.2012444      2.695408 0.11 
1 1 1 -17 3  29 o 18.27206 2.011255  48.61486       10.09791 4.427034      89.8   50.91917       14.16558 46.23415       14.39847 18.34676 2.856480 17.36052 3.081393 0.9862366      4.201721 0.01 
1 1 1 -17 3  30 o 19.06694 1.940932  53.25705       10.19557 13.21578      64.0   36.19851       14.58692 69.55083       14.25620 14.88849 3.555783 21.56059 2.407690 -6.672100      4.294247 0.04 
1 1 1 -17 3  31 o 19.42504 3.005053  59.89615       15.78289 3.831181      84.3   59.89615       15.78289 0.000000       0.000000 19.42504 3.005053 ?        ?        ?              ?        0.01 
1 1 1 -17 3  32 o 7.538506 2.947463  7.136774       8.998511 10.30586      -113.1 5.485236       13.40965 8.489698       12.13695 8.048310 3.419450 8.327040 3.367559 -0.2787294     4.799280 0.01 
1 1 1 -17 3  33 o 16.28257 2.389627  42.13119       10.54757 16.27675      99.9   66.88452       15.86705 22.53264       14.11859 20.01465 2.923789 10.90785 3.788887 9.106805       4.785834 0.05 
1 1 1 -17 3  34 o 7.545172 2.948082  8.480164       8.997310 15.03647      -41.1  10.93094       13.01106 6.234262       12.45536 8.407348 3.453863 7.603241 3.264555 0.8041067      4.752525 0.02 
1 1 1 -17 3  35 o 7.301205 2.937196  7.894510       9.179793 2.675970      -116.1 3.050341       13.18293 12.45446       12.79035 7.109959 3.191850 8.431988 3.439604 -1.322029      4.692418 0.00 
1 1 1 -17 3  36 o 4.670861 2.258661  -9.752972      8.983189 6.386456      138.1  -15.74314      12.45822 -3.265322      12.96523 5.154450 2.528879 6.260009 2.935964 -1.105559      3.874934 0.00 
1 1 1 -17 4  1  o 177.3865 2.105560  4400.082       104.3516 8.999136      -97.4  4481.527       150.1612 4324.016       145.1187 178.9271 3.003798 175.7604 2.955231 3.166687       4.213810 0.05 
1 1 1 -17 4  2  o 194.6813 2.601449  5302.810       141.4980 65.38884      -110.5 5331.555       174.6559 5247.911       241.3741 195.1298 3.203679 193.3777 4.467593 1.752075       5.497540 0.36 
1 1 1 -17 4  3  o 56.83816 1.465735  451.8223       23.25646 33.53442      19.0   468.6453       39.07228 442.5920       28.94159 57.83008 2.423639 56.23484 1.844566 1.595238       3.045726 0.06 
1 1 1 -17 4  4  o 8.740355 2.916976  10.05683       8.355793 54.19596      34.6   12.79597       12.64332 7.932706       11.13383 10.20199 3.582623 8.827336 3.321649 1.374653       4.885545 0.01 
1 1 1 -17 4  5  o 102.8932 1.494112  1479.767       42.95175 32.91450      105.1  1503.637       62.10563 1457.884       59.46619 103.6895 2.143805 102.1030 2.084592 1.586571       2.990221 0.11 
1 1 1 -17 4  6  o 125.9991 1.656021  2219.322       58.29674 78.30370      150.0  2240.350       83.76073 2199.566       81.18755 126.5482 2.369046 125.3950 2.317386 1.153275       3.314010 0.33 
1 1 1 -17 4  7  o 127.5749 1.665804  2275.265       59.37449 100.1230      -84.5  2382.819       87.65636 2184.083       80.70956 130.5032 2.404094 124.9497 2.311952 5.553459       3.335384 0.42 
1 1 1 -17 4  8  o 76.37189 1.321135  815.1912       28.18978 47.42125      44.6   827.6832       40.99520 803.9864       38.82592 76.93450 1.907221 75.82813 1.832655 1.106377       2.645017 0.14 
1 1 1 -17 4  9  o 152.2459 2.640109  3244.614       112.2996 51.83592      178.5  3244.614       159.8991 3244.614       157.7539 152.0852 3.763122 152.0937 3.712428 -0.8453369E-02 5.286134 0.29 
1 1 1 -17 4  10 o 153.9150 1.872213  3312.976       80.50947 18.16431      152.2  3363.519       115.5784 3265.335       112.2114 154.9971 2.668962 152.7230 2.629793 2.274063       3.746888 0.11 
1 1 1 -17 4  11 o 29.05772 1.393355  118.2990       11.27890 30.57005      -134.5 121.0569       16.68553 115.9786       15.30527 29.34609 2.047920 28.73232 1.917575 0.6137733      2.805542 0.04 
1 1 1 -17 4  12 o 184.8759 2.142508  4782.611       110.6659 22.74670      -34.4  4783.466       156.7114 4781.760       156.2997 184.7375 3.036231 184.7061 3.028768 0.3143311E-01  4.288605 0.17 
1 1 1 -17 4  13 o 46.72188 1.242949  305.3468       16.21058 18.22542      -14.1  306.9405       22.89502 303.7446       22.95554 46.81333 1.753594 46.56765 1.767590 0.2456741      2.489872 0.04 
1 1 1 -17 4  14 o 216.5128 2.816108  6570.818       170.3506 75.03207      -144.3 6846.346       306.0557 6447.144       205.0489 220.2174 4.974370 214.2920 3.424843 5.925385       6.039362 0.60 
1 1 1 -17 4  15 o 215.6311 2.427998  6513.401       146.2751 2.542705      98.6   6514.446       206.9319 6512.357       206.7968 215.3486 3.439336 215.3146 3.437632 0.3395081E-01  4.862751 0.03 
1 1 1 -17 4  16 o 82.00655 1.347388  940.3405       30.87111 5.143719      -52.3  937.8972       43.31011 942.8641       44.01510 81.86254 1.893622 82.07694 1.919419 -0.2144012     2.696288 0.02 
1 1 1 -17 4  17 o 62.76540 1.116385  550.7239       19.57696 43.19788      -130.4 544.4349       31.46538 554.6960       25.00639 62.34353 1.808381 62.97729 1.421203 -0.6337585     2.300013 0.13 
1 1 1 -17 4  18 o 81.29681 1.195707  924.1274       27.15871 13.33071      -50.1  957.5262       44.87894 904.8291       34.11437 82.68986 1.942583 80.42060 1.518306 2.269257       2.465539 0.05 
1 1 1 -17 4  19 o 72.85997 1.065168  742.2094       21.68293 34.22082      -2.8   781.9703       31.83904 707.8192       29.61068 74.75296 1.524477 71.12318 1.490137 3.629776       2.131792 0.13 
1 1 1 -17 4  20 f 66.25805 1.245264  614.1091       23.05213 30.03683      -45.0  657.7383       33.17577 573.3795       32.05440 68.50600 1.734727 63.95151 1.795793 4.554485       2.496828 0.10 
1 1 1 -17 4  21 o 35.96557 1.160899  181.1346       11.64992 41.29878      156.0  188.6476       16.79753 174.1713       16.17127 36.66110 1.644128 35.22308 1.647826 1.438019       2.327765 0.08 
1 1 1 -17 4  22 o 28.82206 1.269592  116.4995       10.19843 2.935808      -28.6  110.6227       14.21064 122.7407       14.64465 28.02476 1.824859 29.53110 1.783270 -1.506348      2.551502 0.00 
1 1 1 -17 4  23 o 58.52594 1.167063  479.4937       19.08331 11.69915      -90.2  460.1992       27.18029 498.2513       26.79948 57.24439 1.701346 59.58202 1.611385 -2.337627      2.343318 0.04 
1 1 1 -17 4  24 o 28.53873 1.696562  114.8349       13.46637 52.88324      104.3  117.3467       18.59233 112.0632       19.53098 28.73322 2.336139 28.03486 2.520406 0.6983604      3.436567 0.11 
1 1 1 -17 4  25 o 33.40909 1.291863  156.8680       12.03574 16.45362      -147.2 157.7254       16.84386 155.9734       17.20407 33.40371 1.811609 33.20618 1.861848 0.1975288      2.597769 0.05 
1 1 1 -17 4  26 o 31.63463 1.334509  140.9348       11.76843 15.28784      3.2    129.8160       16.46129 152.5587       16.83101 30.21631 1.960480 32.79797 1.844189 -2.581657      2.691564 0.05 
1 1 1 -17 4  27 o 14.51321 2.185939  30.68753       8.588812 13.01967      -70.4  39.52377       12.06662 21.61366       12.22781 16.34400 2.739352 11.96313 3.461704 4.380878       4.414458 0.02 
1 1 1 -17 4  28 o 19.96631 1.813054  57.21815       10.00375 16.83801      -172.1 48.55746       14.24594 65.64339       14.05097 17.99065 2.935337 21.18889 2.416641 -3.198235      3.802152 0.04 
1 1 1 -17 4  29 o 28.10685 1.523136  112.7196       11.91615 29.25803      19.9   121.3117       17.30168 104.9660       16.43563 28.86158 2.161340 26.80953 2.213969 2.052044       3.094034 0.11 
1 1 1 -17 4  30 o 16.73243 2.130589  41.58669       9.734646 25.35440      -159.2 48.15427       14.15062 35.68619       13.41273 17.55534 2.992268 14.88721 3.310361 2.668135       4.462304 0.06 
1 1 1 -17 4  31 o 8.594578 2.998425  11.06258       8.847132 8.473605      -39.9  1.767814       12.66362 19.92443       12.36519 7.505558 3.257319 10.94313 3.543256 -3.437571      4.812981 0.01 
1 1 1 -17 4  32 o 28.67780 2.368612  126.8637       18.80893 13.32763      110.0  126.8637       18.80893 0.000000       0.000000 28.67780 2.368612 ?        ?        ?              ?        0.07 
1 1 1 -17 4  33 o 4.434361 2.153578  -11.87848      8.397155 8.094525      -95.7  -2.548681      12.38340 -19.82020      11.42514 6.587597 3.010992 4.819296 2.375652 1.768301       3.835335 0.00 
1 1 1 -17 4  34 o 7.873469 3.032246  9.846513       9.414112 4.972231      -102.3 12.33844       13.34416 7.377308       13.28318 8.638040 3.517175 7.857707 3.372513 0.7803330      4.872819 0.01 
1 1 1 -17 4  35 o 9.365030 3.101416  16.59499       9.449999 18.23653      64.1   28.20990       13.42669 5.193412       13.30281 11.53656 3.688210 7.370114 3.263774 4.166441       4.924948 0.03 
1 1 1 -17 5  1  o 109.0203 1.570200  1661.305       47.82703 87.86845      105.4  1686.591       68.42870 1637.156       66.87338 109.8143 2.230328 108.1940 2.212276 1.620316       3.141421 0.27 
1 1 1 -17 5  2  o 161.6020 2.251385  3652.551       101.6500 103.8772      -47.9  3729.683       177.4399 3614.873       124.0168 163.1043 3.893812 160.7176 2.761891 2.386780       4.773868 0.46 
1 1 1 -17 5  3  o 97.19071 1.476357  1320.258       40.08915 21.27025      -94.8  1321.089       57.39819 1319.466       56.01630 97.19446 2.113712 97.13717 2.064040 0.5728912E-01  2.954326 0.07 
1 1 1 -17 5  4  o 102.4106 1.731705  1466.198       49.54841 66.24664      97.2   1445.431       60.92340 1506.769       85.15546 101.6627 2.144924 103.7040 2.942019 -2.041321      3.640903 0.22 
1 1 1 -17 5  5  o 74.29858 1.332560  771.5035       27.66165 58.71006      -66.6  784.2554       40.25739 760.0980       38.07290 74.86699 1.926218 73.70876 1.850246 1.158234       2.670904 0.15 
1 1 1 -17 5  6  o 55.21379 1.279714  426.0526       19.74109 28.46915      -178.7 447.5110       29.56707 408.7924       26.51748 56.54223 1.874239 54.04494 1.758511 2.497284       2.570045 0.05 
1 1 1 -17 5  7  o 93.37085 1.421751  1218.553       37.08905 68.04231      175.2  1254.436       54.28962 1187.148       50.78889 94.70720 2.051743 92.13618 1.973003 2.571022       2.846469 0.22 
1 1 1 -17 5  8  o 36.61348 1.565270  187.7414       15.97488 69.13120      13.6   193.5044       20.50654 178.8453       25.47803 37.14442 1.983193 35.65433 2.575008 1.490097       3.250188 0.09 
1 1 1 -17 5  9  o 97.38087 2.008748  1326.355       54.65247 47.22597      128.0  0.000000       0.000000 1326.355       54.65247 ?        ?        97.38087 2.008748 ?              ?        0.18 
1 1 1 -17 5  10 o 76.84805 1.530663  825.6086       32.86422 22.81277      -124.9 874.6517       61.10700 805.6503       38.98191 78.98135 2.773513 75.90086 1.838254 3.080498       3.327394 0.07 
1 1 1 -17 5  11 o 61.32542 1.266304  525.6584       21.69648 68.16052      -50.5  543.8951       31.65836 509.5069       29.79341 62.33521 1.819740 60.33409 1.769359 2.001118       2.538126 0.17 
1 1 1 -17 5  12 o 122.2116 1.610791  2088.478       54.99997 35.00862      145.3  2074.897       77.71121 2102.108       77.85237 121.7534 2.284503 122.5503 2.273770 -0.7968750     3.223195 0.18 
1 1 1 -17 5  13 o 99.16064 1.664843  1375.149       46.12364 43.23850      -114.0 1472.585       83.20694 1331.929       55.41704 102.4540 2.909779 97.56288 2.033049 4.891098       3.549662 0.19 
1 1 1 -17 5  14 o 63.25870 1.258608  559.4033       22.24445 34.40387      -67.1  567.2918       31.56959 551.6251       31.34838 63.65639 1.776811 62.76958 1.789363 0.8868141      2.521681 0.10 
1 1 1 -17 5  15 f 22.15905 1.890430  69.20899       11.59202 41.70215      110.2  75.73615       14.18190 56.06938       20.12165 23.15127 2.219706 19.63752 3.804903 3.513754       4.405040 0.04 
1 1 1 -17 5  16 o 92.76286 1.248462  1203.068       32.35641 5.922872      90.6   1225.073       52.29218 1189.417       41.18801 93.54637 2.000778 92.21054 1.598746 1.335831       2.561074 0.03 
1 1 1 -17 5  17 o 84.41896 1.926381  997.7484       45.43525 70.20599      -112.0 0.000000       0.000000 997.7484       45.43525 ?        ?        84.41896 1.926381 ?              ?        0.27 
1 1 1 -17 5  18 o 53.49384 1.119141  400.0863       16.72629 65.51096      25.7   398.5615       27.97380 400.9348       20.86741 53.31802 1.880821 53.51985 1.396735 -0.2018318     2.342724 0.17 
1 1 1 -17 5  19 o 37.10878 1.346628  192.8910       13.93845 13.31713      144.7  219.9602       22.55229 176.1598       17.73027 39.56441 2.047173 35.42153 1.797460 4.142879       2.724294 0.03 
1 1 1 -17 5  20 o 87.53514 1.149238  1071.685       28.10626 24.28033      129.4  1109.926       41.32849 1038.781       38.33644 89.02497 1.661601 86.13324 1.593053 2.891731       2.301898 0.11 
1 1 1 -17 5  21 o 25.51794 1.332791  91.38097       9.469136 35.53887      117.5  108.0343       13.75114 76.36311       13.05846 27.70609 1.785962 23.24272 2.031310 4.463379       2.704788 0.05 
1 1 1 -17 5  22 f 61.54238 1.122253  529.9485       19.29638 47.02018      -90.9  516.9323       27.75236 542.1307       26.84850 60.70450 1.637816 62.20061 1.544951 -1.496105      2.251514 0.18 
1 1 1 -17 5  23 o 37.49235 1.235078  197.0625       12.91977 34.01277      58.0   186.2675       18.35878 207.6541       18.18509 36.37465 1.812191 38.42841 1.697953 -2.053764      2.483361 0.08 
1 1 1 -17 5  24 o 14.31470 2.114814  29.50265       8.203635 16.52032      -120.2 28.47197       11.93484 30.42578       11.29497 13.86309 3.152841 14.37994 2.911355 -0.5168447     4.291432 0.02 
1 1 1 -17 5  25 o 37.60886 1.662623  199.5527       17.42690 14.73290      -119.6 191.6549       18.08064 302.8816       65.39909 36.83323 1.762075 44.50008 5.368526 -7.666855      5.650308 0.05 
1 1 1 -17 5  26 o 7.214599 2.664985  5.969116       7.102003 8.451935      -17.1  1.409644       9.383317 12.08408       10.86666 6.887153 2.889694 9.542254 3.323455 -2.655102      4.404054 0.01 
1 1 1 -17 5  27 o 21.88314 1.624094  68.09956       9.858813 14.87127      55.5   71.29416       13.67220 64.63926       14.22942 22.22334 2.232202 21.07608 2.462878 1.147263       3.323927 0.04 
1 1 1 -17 5  28 o 7.786970 3.109397  5.261736       10.20857 16.66423      -169.8 -4.673085      18.74763 9.449079       12.17126 8.536559 3.821300 9.060585 3.458270 -0.5240259     5.153830 0.01 
1 1 1 -17 5  29 o 34.61786 1.409679  170.4740       13.60573 18.72073      -134.3 183.8525       19.65895 158.1747       18.84938 35.64447 1.981848 33.01188 2.053869 2.632599       2.854138 0.09 
1 1 1 -17 5  30 o 8.127841 2.881228  9.301912       8.192221 6.795915      4.0    20.70720       12.19748 -0.7084577E-01 11.05734 11.28887 3.502911 6.914594 3.021616 4.374281       4.626072 0.01 
1 1 1 -17 5  31 o 21.19629 1.862957  66.30281       10.92037 4.856733      -93.6  63.28130       16.56090 68.62737       14.52589 19.83172 3.089526 21.12508 2.510144 -1.293365      3.980703 0.02 
1 1 1 -17 5  32 o 19.24032 2.053447  56.18079       10.86799 9.021159      15.0   69.74142       16.29123 45.30646       14.58865 20.70061 2.895954 16.26625 3.322511 4.434362       4.407452 0.03 
1 1 1 -17 5  33 o 25.47282 2.579694  104.8456       18.10647 10.85876      -2.4   104.8456       18.10647 0.000000       0.000000 25.47282 2.579694 ?        ?        ?              ?        0.05 
1 1 1 -17 5  34 o 14.82622 2.523692  36.54359       10.07972 15.86551      -147.8 46.00230       14.45119 27.58196       14.06635 15.70053 3.393535 11.56224 3.781665 4.138299       5.081050 0.05 
1 1 1 -17 5  35 o 8.971712 3.161454  15.34018       9.851437 3.418622      34.7   25.97909       14.18399 5.425005       13.69304 10.84243 3.795605 7.417380 3.296537 3.425051       5.027303 0.01 
1 1 1 -17 6  1  o 98.23690 1.700974  1349.092       46.68563 56.81533      -146.9 1330.120       77.81406 1359.761       58.35506 97.43813 2.861469 98.60514 2.118206 -1.167007      3.560169 0.17 
1 1 1 -17 6  2  o 101.5811 1.509382  1442.288       42.83736 31.30570      -57.9  1521.053       63.01521 1374.616       58.40903 104.2869 2.162742 99.14269 2.108669 5.144203       3.020586 0.10 
1 1 1 -17 6  3  o 81.85367 1.393925  936.4160       31.87780 13.07112      118.2  963.4897       46.48779 912.3862       43.79651 83.00693 2.004535 80.77814 1.940595 2.228783       2.789994 0.03 
1 1 1 -17 6  4  o 93.56359 1.443801  1223.563       37.74202 41.51711      -72.0  1209.045       53.86130 1237.569       52.90218 92.98048 2.073358 94.07390 2.012768 -1.093422      2.889645 0.13 
1 1 1 -17 6  5  o 81.65197 1.591264  931.9747       36.30111 25.56946      37.5   940.4440       45.55353 917.2385       60.08865 82.00677 1.988207 80.91182 2.661712 1.094955       3.322300 0.07 
1 1 1 -17 6  6  o 116.9095 1.589230  1910.644       51.90954 6.495629      -75.9  1918.767       74.62949 1903.030       72.25065 117.1149 2.280801 116.6382 2.217124 0.4767075      3.180832 0.03 
1 1 1 -17 6  7  o 92.11558 1.652765  1186.273       42.53585 37.34408      -178.3 1189.846       52.75311 1179.634       71.91419 92.23505 2.047110 91.74750 2.808803 0.4875488      3.475635 0.13 
1 1 1 -17 6  8  o 32.30240 1.367856  146.1064       12.31692 26.31463      -159.9 137.5004       19.03184 152.3086       16.15668 31.27461 2.191980 32.95748 1.761031 -1.682865      2.811762 0.03 
1 1 1 -17 6  9  o 55.37569 1.265560  428.5867       19.58001 48.22606      -74.0  435.1803       29.18120 423.1872       26.40682 55.75172 1.876088 54.98713 1.720994 0.7645912      2.545884 0.11 
1 1 1 -17 6  10 f 175.8746 2.068915  4327.266       101.6615 21.94139      76.6   4214.786       141.2006 4448.326       146.4873 173.4508 2.913730 178.1864 2.942487 -4.735626      4.141021 0.15 
1 1 1 -17 6  11 o 83.52273 1.566319  975.3873       36.55070 33.35658      48.2   993.6273       66.29247 967.4207       43.81157 84.16894 2.823036 83.16430 1.885563 1.004639       3.394832 0.12 
1 1 1 -17 6  12 o 45.29544 1.431350  287.1242       18.09113 19.91267      -154.8 282.8295       31.77521 289.1841       22.00607 44.86742 2.545256 45.43862 1.736627 -0.5712051     3.081266 0.04 
1 1 1 -17 6  13 o 53.74849 1.446654  404.2115       21.70434 56.29728      -135.4 421.7562       27.18248 373.3503       36.05150 54.88162 1.775100 51.56852 2.509770 3.313095       3.074074 0.14 
1 1 1 -17 6  14 o 197.4032 2.260601  5456.444       124.6777 42.05777      89.0   5509.878       178.0249 5405.007       174.6650 198.1295 3.216035 196.2437 3.185658 1.885834       4.526731 0.35 
1 1 1 -17 6  15 o 43.13275 1.267583  260.3267       15.25889 61.98666      133.3  275.1877       22.04547 246.6593       21.14155 44.31269 1.784306 41.94711 1.808195 2.365582       2.540338 0.12 
1 1 1 -17 6  16 o 71.44423 1.496000  713.9287       29.86136 25.64722      90.6   717.8560       37.00407 706.5964       50.56227 71.59305 1.851537 70.94655 2.555020 0.6464996      3.155363 0.08 
1 1 1 -17 6  17 o 117.0440 2.256490  1919.791       73.78934 28.16396      -71.3  1919.791       73.78934 0.000000       0.000000 117.0440 2.256490 ?        ?        ?              ?        0.16 
1 1 1 -17 6  18 o 55.73656 1.131878  434.3626       17.62588 31.97144      159.9  461.7398       30.36423 420.4495       21.64614 57.38848 1.896372 54.80460 1.414868 2.583889       2.366026 0.09 
1 1 1 -17 6  19 o 53.24339 1.430629  396.9596       21.26228 43.96567      -79.8  0.000000       0.000000 396.9596       21.26228 ?        ?        53.24339 1.430629 ?              ?        0.12 
1 1 1 -17 6  20 o 50.66706 1.468895  359.6611       20.77154 2.601766      120.1  0.000000       0.000000 359.6611       20.77154 ?        ?        50.66706 1.468895 ?              ?        0.01 
1 1 1 -17 6  21 o 44.44180 1.282501  276.6360       15.90764 30.43474      96.8   274.4427       29.53322 277.5324       18.88060 44.11921 2.405014 44.49003 1.521184 -0.3708267     2.845715 0.08 
1 1 1 -17 6  22 o 30.45783 1.283985  130.1129       10.90170 34.73925      -36.9  148.9773       15.87627 113.2823       14.99603 32.54176 1.752678 28.34368 1.904750 4.198082       2.588427 0.07 
1 1 1 -17 6  23 o 6.784710 2.497102  5.157799       6.225800 15.25769      138.3  -3.076339      7.918737 18.48623       10.07480 5.608424 2.498853 11.23832 3.105486 -5.629898      3.986015 0.01 
1 1 1 -17 6  24 o 5.673831 2.358893  1.085292       6.168211 32.42030      -33.9  3.113167       7.894389 -2.093107      9.883306 6.778635 2.724907 6.504466 2.849196 0.2741690      3.942466 0.01 
1 1 1 -17 6  25 o 39.45024 1.391341  218.9777       15.31135 21.29941      104.8  220.5727       25.04295 218.0256       19.34916 39.35594 2.287389 39.27816 1.767724 0.7777786E-01  2.890847 0.08 
1 1 1 -17 6  26 o 23.43957 2.029045  78.54932       13.15704 8.865439      -120.3 81.57670       13.41677 2.622046       67.19141 23.89005 2.029297 16.25130 7.257352 7.638746       7.535729 0.02 
1 1 1 -17 6  27 o 15.80297 1.996595  36.11849       8.618941 13.80786      -138.1 40.10648       11.77018 31.50763       12.65602 16.46854 2.647837 14.38282 3.228850 2.085715       4.175705 0.03 
1 1 1 -17 6  28 o 12.08276 2.629933  22.08622       8.625525 38.96349      110.1  19.65554       12.28273 24.45122       12.11566 11.33749 3.514658 12.53551 3.381944 -1.198021      4.877537 0.06 
1 1 1 -17 6  29 o 22.71933 1.987707  75.16093       12.49012 27.12524      -66.0  86.24296       22.17918 70.01427       15.11468 23.42593 3.495546 21.64406 2.548255 1.781876       4.325788 0.09 
1 1 1 -17 6  30 o 13.96544 2.504116  29.96795       9.411630 14.50890      52.5   44.61025       14.13138 18.29561       12.61708 16.72290 3.139835 10.68455 3.584721 6.038349       4.765375 0.03 
1 1 1 -17 6  31 o 26.11542 1.650261  99.49244       11.97937 15.24187      -111.0 113.8798       17.40267 86.53546       16.51494 27.42204 2.292418 23.68155 2.535483 3.740480       3.418165 0.07 
1 1 1 -17 6  32 o 11.06367 3.001300  20.75012       9.510584 12.66478      13.1   33.03868       14.20730 10.77210       12.80217 13.46623 3.674613 8.728209 3.483116 4.738024       5.063090 0.03 
1 1 1 -17 6  33 o 8.140743 3.049209  10.48271       9.359300 15.39859      112.5  17.16371       13.38696 4.094709       13.09012 9.720148 3.645518 7.519416 3.286747 2.200732       4.908412 0.02 
1 1 1 -17 6  34 o 7.700446 3.349338  6.527361       13.45107 7.352654      151.7  6.527361       13.45107 0.000000       0.000000 7.700446 3.349338 ?        ?        ?              ?        0.01 
1 1 1 -17 6  35 o 8.502576 3.129560  13.53665       9.779134 15.23168      -29.3  28.82869       14.21755 -0.1938772     13.47211 11.37392 3.805145 6.708114 3.093352 4.665806       4.903871 0.03 
1 1 1 -17 7  1  o 80.64967 1.416539  909.1014       31.91847 75.23741      126.3  916.8565       45.88572 901.8311       44.42860 80.94531 2.030570 80.30657 1.980162 0.6387405      2.836240 0.18 
1 1 1 -17 7  2  o 128.9459 1.991058  2325.129       71.73026 13.82249      92.1   2263.018       126.2869 2354.711       87.15363 127.0176 3.562153 129.7328 2.404501 -2.715134      4.297739 0.06 
1 1 1 -17 7  3  o 156.8355 1.922914  3439.495       84.25875 69.33181      41.5   3513.043       121.9877 3372.392       116.5200 158.4218 2.756070 155.2258 2.686739 3.196014       3.848959 0.33 
1 1 1 -17 7  4  o 35.97669 1.407905  181.1835       14.12428 62.67068      -73.9  191.6582       21.29896 172.9613       18.87031 36.96108 2.070823 35.11664 1.930766 1.844444       2.831284 0.07 
1 1 1 -17 7  5  o 102.3090 1.503704  1463.120       42.98203 20.57663      -167.6 1460.318       61.69162 1465.764       59.91869 102.1770 2.161038 102.3713 2.094948 -0.1943130     3.009799 0.07 
1 1 1 -17 7  6  o 88.00247 2.035169  1083.142       50.03873 54.84543      83.5   1083.142       50.03873 0.000000       0.000000 88.00247 2.035169 ?        ?        ?              ?        0.17 
1 1 1 -17 7  7  o 130.9054 1.694336  2395.896       61.96806 31.95393      -118.9 2481.431       90.99226 2321.911       84.62580 133.1598 2.445797 128.8173 2.351352 4.342514       3.392754 0.16 
1 1 1 -17 7  8  o 31.41019 1.399336  138.1809       12.24931 24.09649      82.4   142.5967       19.19532 135.1474       15.90985 31.85248 2.169912 31.03273 1.843302 0.8197556      2.847153 0.03 
1 1 1 -17 7  9  o 56.64177 1.730286  449.0461       27.34991 80.18782      80.3   0.000000       0.000000 449.0461       27.34991 ?        ?        56.64177 1.730286 ?              ?        0.18 
1 1 1 -17 7  10 o 102.9127 1.691914  1481.020       48.64723 94.14265      -58.2  1537.325       86.78228 1455.220       58.74492 104.6982 2.969750 101.9872 2.061644 2.711006       3.615216 0.37 
1 1 1 -17 7  11 o 86.36040 1.373424  1042.609       33.13829 79.30636      107.8  1080.939       48.55089 1009.177       45.34267 87.89980 1.976963 84.93605 1.910751 2.963745       2.749428 0.28 
1 1 1 -17 7  12 o 41.83503 1.503871  245.0300       17.54909 20.84104      92.2   248.1958       22.13276 239.6699       28.79964 42.07830 1.887441 41.29230 2.508189 0.7860031      3.139020 0.04 
1 1 1 -17 7  13 o 79.66595 1.547207  887.5355       34.43754 56.85301      -127.4 852.6900       59.76014 904.8601       42.13757 77.94973 2.748313 80.41978 1.875408 -2.470055      3.327218 0.21 
1 1 1 -17 7  14 f 144.5366 1.794822  2922.841       72.47863 25.07424      -78.8  2902.168       102.2194 2943.743       102.7835 143.9131 2.542273 144.9410 2.538174 -1.027863      3.592419 0.16 
1 1 1 -17 7  15 o 106.4544 1.333424  1584.579       39.65909 27.83422      11.0   1582.979       63.39701 1585.608       50.83389 106.3232 2.134175 106.4570 1.709103 -0.1338654     2.734179 0.13 
1 1 1 -17 7  16 o 108.4605 1.510450  1645.513       45.77084 31.60915      -94.6  1650.797       65.58784 1640.496       63.90448 108.5589 2.162455 108.2263 2.113429 0.3326187      3.023705 0.16 
1 1 1 -17 7  17 o 49.24105 1.499731  339.5253       20.60844 9.787872      159.6  360.9653       26.49749 306.7010       32.78608 50.74038 1.872344 46.69227 2.522606 4.048115       3.141530 0.02 
1 1 1 -17 7  18 o 43.08466 1.234670  259.8207       14.84691 31.74080      -67.2  285.1212       31.32015 252.4875       16.86182 45.00468 2.500727 42.45802 1.423470 2.546661       2.877482 0.07 
1 1 1 -17 7  19 o 82.60205 1.236106  954.4111       28.52707 46.66367      89.6   966.4112       47.74919 947.7505       35.57361 83.02271 2.058535 82.28255 1.547424 0.7401505      2.575284 0.20 
1 1 1 -17 7  20 o 52.78353 1.359414  390.1825       20.03086 59.79198      -49.8  630.0166       66.40595 366.1762       21.00945 66.63697 3.579959 51.12159 1.472490 15.51538       3.870961 0.17 
1 1 1 -17 7  21 o 36.45591 1.116249  186.1065       11.35606 22.48988      -50.7  176.8140       16.23818 195.0018       15.88736 35.48266 1.642442 37.27932 1.528605 -1.796654      2.243713 0.05 
1 1 1 -17 7  22 o 61.63136 1.118945  531.5918       19.26732 18.20031      96.9   552.3685       28.38794 513.8464       26.23540 62.74065 1.620831 60.52312 1.552796 2.217533       2.244609 0.07 
1 1 1 -17 7  23 o 15.05145 1.846178  32.31891       7.601196 32.07888      -146.5 26.66927       9.926402 40.32834       11.81903 13.48782 2.727983 16.68966 2.620958 -3.201839      3.783030 0.03 
1 1 1 -17 7  24 o 39.84226 1.202358  222.7644       13.36877 21.59164      -47.0  227.9037       18.64143 217.3223       19.18278 40.21694 1.662636 39.25150 1.753648 0.9654388      2.416535 0.07 
1 1 1 -17 7  25 o 33.89785 1.312186  161.6680       12.40387 25.30528      118.7  173.9551       16.85994 147.1710       18.31352 35.07490 1.725775 32.17356 2.047964 2.901344       2.678144 0.08 
1 1 1 -17 7  26 o 23.63108 1.677329  79.31693       11.00223 18.44008      147.2  73.65791       16.26845 84.08681       14.93583 22.49459 2.638657 24.18410 2.235792 -1.689510      3.458508 0.05 
1 1 1 -17 7  27 o 31.46731 1.910382  141.5478       16.71629 19.48295      -95.7  141.5478       16.71629 0.000000       0.000000 31.46731 1.910382 ?        ?        ?              ?        0.07 
1 1 1 -17 7  28 o 26.38176 1.536280  99.20153       11.27462 12.77345      80.7   111.6489       16.01303 86.96429       15.87729 27.76986 2.078991 24.36402 2.362073 3.405844       3.146680 0.04 
1 1 1 -17 7  29 o 33.56727 1.436750  160.8055       13.44319 9.413001      37.1   188.3490       19.54244 136.0642       18.52169 36.01914 1.949198 30.44481 2.192169 5.574331       2.933424 0.05 
1 1 1 -17 7  30 o 17.16544 2.473749  44.97992       11.52172 16.51957      -83.6  55.99299       21.22030 40.37599       13.72025 17.77650 4.316368 15.80369 3.216876 1.972809       5.383245 0.05 
1 1 1 -17 7  31 o 17.14132 2.128853  44.49121       9.976289 12.91071      -176.6 35.15791       14.15149 53.71223       14.06610 14.25308 3.563518 18.34504 2.835742 -4.091959      4.554129 0.04 
1 1 1 -17 7  32 o 20.09901 1.949922  61.18887       10.81229 6.515322      70.5   67.81895       15.63703 55.11499       14.96677 20.35360 2.825935 18.09609 3.069876 2.257515       4.172535 0.02 
1 1 1 -17 7  33 o 10.41877 3.095691  19.42556       9.668286 10.24222      -120.6 25.62800       13.59250 13.07394       13.75499 11.42653 3.716103 8.919440 3.592869 2.507092       5.168958 0.02 
1 1 1 -17 7  34 o 14.37289 2.692414  35.41246       10.41457 5.836553      136.5  32.08348       14.82519 38.65591       14.63352 12.27450 3.869777 13.81779 3.711963 -1.543283      5.362262 0.02 
1 1 1 -17 8  1  o 78.87759 1.416915  869.6111       31.22543 38.81678      171.4  865.7923       44.76913 873.2288       43.57397 78.65492 2.038958 79.02123 1.973661 -0.3663101     2.837726 0.10 
1 1 1 -17 8  2  o 129.5947 1.713393  2348.049       62.03762 108.3216      124.8  2343.615       88.34745 2352.361       87.13403 129.4182 2.443362 129.6627 2.405259 -0.2445374     3.428599 0.41 
1 1 1 -17 8  3  o 112.1981 1.841295  1760.212       57.71911 5.262678      -83.8  1867.324       109.1405 1718.623       68.00769 115.3810 3.389313 110.8424 2.196046 4.538658       4.038571 0.02 
1 1 1 -17 8  4  o 172.7780 2.382349  4176.999       115.0018 46.02440      -56.5  4181.154       141.5203 4168.919       197.3272 172.7918 2.931466 172.3367 4.098248 0.4550934      5.038763 0.26 
1 1 1 -17 8  5  o 136.8615 1.751855  2619.000       66.98694 16.13728      70.2   2704.536       98.13702 2544.379       91.66178 139.0107 2.526818 134.8411 2.433073 4.169540       3.507799 0.08 
1 1 1 -17 8  6  o 25.84299 1.557909  93.70410       11.19629 28.63817      -128.8 87.72926       17.67569 97.70782       14.46921 24.90265 2.577732 26.35720 1.979333 -1.454548      3.249994 0.03 
1 1 1 -17 8  7  o 142.9269 1.795002  2856.626       71.67867 70.68524      139.4  2905.385       103.9032 2812.350       99.01154 144.0628 2.581464 141.7468 2.500125 2.316025       3.593686 0.36 
1 1 1 -17 8  8  o 47.24381 1.498385  312.3430       19.75285 24.91632      -154.9 314.4637       25.53582 309.1837       31.16803 47.37663 1.933250 46.94073 2.384369 0.4358902      3.069637 0.05 
1 1 1 -17 8  9  o 17.22790 2.087247  42.13087       9.841908 71.55674      -68.3  45.81418       19.23603 40.82477       11.45473 17.71330 3.983785 16.89516 2.502216 0.8181419      4.704426 0.05 
1 1 1 -17 8  10 o 159.6214 1.926797  3564.233       85.92861 78.14733      55.6   3626.840       124.1056 3506.582       119.0922 160.8996 2.760741 158.2204 2.694078 2.679260       3.857427 0.47 
1 1 1 -17 8  11 o 34.99614 1.584744  171.6095       15.45474 38.36734      174.1  165.4651       19.65655 181.5571       25.01078 34.32587 2.059093 35.91922 2.507995 -1.593353      3.244981 0.06 
1 1 1 -17 8  12 o 49.70665 1.269691  345.6155       17.61844 35.90514      167.5  350.4632       25.88711 341.4325       24.04701 50.01640 1.855726 49.37505 1.745929 0.6413422      2.547939 0.08 
1 1 1 -17 8  13 o 91.86331 1.973068  1180.991       50.64014 15.52283      34.9   0.000000       0.000000 1180.991       50.64014 ?        ?        91.86331 1.973068 ?              ?        0.06 
1 1 1 -17 8  14 o 44.48360 1.480414  277.0382       18.37336 20.97960      37.6   291.6143       33.48693 270.7603       21.97672 45.53317 2.643677 43.95324 1.793388 1.579937       3.194568 0.04 
1 1 1 -17 8  15 o 78.59247 1.334748  863.7191       29.30832 17.41819      -83.9  817.4392       41.45736 909.9581       41.43909 76.39100 1.944024 80.63291 1.839446 -4.241913      2.676339 0.06 
1 1 1 -17 8  16 o 40.66602 1.125818  231.3748       12.77888 36.25447      -15.1  246.4200       22.22117 223.9406       15.62020 41.91008 1.902707 39.98969 1.400227 1.920391       2.362399 0.07 
1 1 1 -17 8  17 o 49.10946 1.459187  337.7013       19.99884 27.72077      89.7   328.8538       34.63005 342.1285       24.49665 48.34061 2.573344 49.40266 1.777682 -1.062050      3.127659 0.07 
1 1 1 -17 8  18 o 12.97777 2.884330  24.60797       10.18696 32.10166      -10.9  37.37441       16.00274 15.90996       13.20899 15.95875 3.666291 10.94699 3.667781 5.011753       5.185972 0.02 
1 1 1 -17 8  19 o 31.76309 1.472316  141.5222       13.03021 57.47158      -152.7 128.7533       43.25174 142.7967       13.66508 29.52318 5.444127 31.90015 1.537764 -2.376965      5.657140 0.09 
1 1 1 -17 8  20 o 30.95215 1.173662  134.2188       10.13111 26.49303      97.5   155.5286       14.90212 115.9055       13.81470 33.28307 1.607310 28.70771 1.730426 4.575354       2.361741 0.05 
1 1 1 -17 8  21 o 40.83878 1.104199  233.5200       12.58729 22.44223      2.7    229.0159       18.30427 237.5607       17.33730 40.38842 1.625447 41.14999 1.510562 -0.7615738     2.218981 0.06 
1 1 1 -17 8  22 o 42.12920 1.145009  248.6428       13.46480 14.48565      -102.0 252.2658       19.19084 245.1300       18.89679 42.37504 1.623968 41.77078 1.622300 0.6042595      2.295458 0.04 
1 1 1 -17 8  23 o 48.00018 1.147649  322.7471       15.39086 10.53186      -162.2 337.2379       22.05971 309.0032       21.48364 48.97393 1.614425 46.87119 1.643097 2.102745       2.303505 0.04 
1 1 1 -17 8  24 o 44.51673 1.236850  278.2354       15.36844 32.08148      120.3  274.2890       20.87227 282.9084       22.71270 44.10203 1.697116 44.75917 1.820047 -0.6571388     2.488529 0.13 
1 1 1 -17 8  25 o 38.08811 1.249807  204.0081       13.28174 12.98613      -79.4  222.2638       18.64088 185.1840       18.92886 39.65139 1.686515 36.13316 1.881509 3.518227       2.526739 0.05 
1 1 1 -17 8  26 o 27.20258 1.430061  104.6097       10.83047 7.600359      -78.5  108.0854       14.65388 100.4254       16.07822 27.52391 1.917592 26.43937 2.196402 1.084539       2.915706 0.02 
1 1 1 -17 8  27 o 25.21747 1.731416  90.79498       12.12468 14.19649      24.3   114.8124       19.06263 74.47733       15.71262 28.08173 2.454316 22.54261 2.538890 5.539122       3.531236 0.04 
1 1 1 -17 8  28 o 21.31322 2.419189  67.06725       14.15100 5.785519      117.3  67.06725       14.15100 0.000000       0.000000 21.31322 2.419189 ?        ?        ?              ?        0.02 
1 1 1 -17 8  29 o 11.70379 2.798470  21.43051       9.026804 20.11762      -93.9  18.38773       12.49280 24.75463       13.05758 10.79891 3.565531 12.31270 3.581465 -1.513784      5.053702 0.03 
1 1 1 -17 8  30 o 31.60910 1.488648  143.9416       13.10971 12.66034      83.3   157.4371       18.82481 131.2331       18.26760 32.60054 2.077594 29.63249 2.222691 2.968052       3.042491 0.07 
1 1 1 -17 8  31 o 11.83252 3.145401  23.63742       10.57604 10.63631      119.2  18.09078       17.82031 26.65333       13.14043 10.49261 4.134192 12.28217 3.598532 -1.789565      5.480965 0.02 
1 1 1 -17 8  32 o 8.040506 2.991729  9.908680       8.979982 7.464513      -103.7 16.34183       12.88296 3.829149       12.52388 9.671893 3.586281 7.462043 3.238860 2.209850       4.832352 0.01 
1 1 1 -17 8  33 f 4.846520 2.309405  -8.030368      8.641292 9.708660      -10.4  1.917216       12.27656 -17.79873      12.16546 6.991226 3.113392 5.101247 2.502002 1.889979       3.994149 0.01 
1 1 1 -17 8  34 o 6.897638 3.127995  1.264868       13.03707 8.849005      -20.3  -6.565618      16.29024 15.21474       21.74293 6.717766 3.192473 9.183373 4.112720 -2.465607      5.206376 0.01 
1 1 1 -17 8  35 o 5.592002 2.651724  -6.143170      11.12006 6.689247      -136.7 -2.256352      12.96609 -16.95258      21.62285 6.361109 2.967914 6.703569 3.297427 -0.3424602     4.436388 0.01 
1 1 1 -17 9  1  o 94.74025 1.494901  1254.674       39.56926 96.17297      59.4   1266.343       56.83468 1243.696       55.12331 95.14766 2.137984 94.29564 2.092343 0.8520203      2.991467 0.29 
1 1 1 -17 9  2  o 166.0965 2.011030  3858.439       93.32327 34.51866      -72.1  3961.008       135.5320 3765.963       128.6916 168.1854 2.884315 164.0025 2.808593 4.182861       4.025850 0.19 
1 1 1 -17 9  3  o 109.3617 1.815657  1672.380       55.47664 102.8024      -142.0 1726.464       70.05694 1581.439       90.84441 111.0865 2.257246 106.2073 3.064695 4.879189       3.806247 0.37 
1 1 1 -17 9  4  o 92.48077 1.699885  1195.818       43.92197 40.59195      21.7   1108.211       79.24427 1234.665       52.76905 88.87296 3.196653 93.95451 2.010254 -5.081551      3.776203 0.14 
1 1 1 -17 9  5  o 73.62303 1.355962  757.6312       27.89151 42.34212      -125.2 789.1171       41.55699 731.8222       37.62464 75.08667 1.982671 72.31577 1.863763 2.770905       2.721139 0.11 
1 1 1 -17 9  6  o 135.6687 1.741693  2573.750       66.01792 37.53554      -136.7 2664.163       97.14178 2496.154       89.99425 137.9570 2.520296 133.5477 2.411946 4.409256       3.488463 0.19 
1 1 1 -17 9  7  o 72.96408 1.332808  744.1482       27.16987 48.13335      40.7   827.6957       41.88725 683.4648       35.69850 76.90012 1.951169 69.88342 1.829948 7.016693       2.675028 0.13 
1 1 1 -17 9  8  o 25.18881 1.666927  89.10749       11.66501 22.33794      -88.0  107.8801       22.33710 82.06802       13.67837 27.59225 2.942906 24.13375 2.047931 3.458502       3.585348 0.02 
1 1 1 -17 9  9  o 40.72900 1.541192  232.2689       17.50601 72.88255      41.7   246.8321       23.13068 212.7428       26.78353 41.95799 1.978737 38.90190 2.477126 3.056095       3.170419 0.13 
1 1 1 -17 9  10 o 11.97460 3.019028  20.88543       10.09630 32.15546      160.4  15.20954       13.62142 27.80552       15.04047 10.88194 3.724037 13.84934 3.781509 -2.967400      5.307378 0.02 
1 1 1 -17 9  11 o 96.14433 1.441521  1292.441       38.72180 17.00231      -120.1 1337.079       56.79682 1253.675       52.92930 97.74403 2.079807 94.65278 2.001483 3.091248       2.886439 0.07 
1 1 1 -17 9  12 o 103.6697 1.488710  1502.867       43.11941 54.06000      -58.3  1525.288       62.25073 1482.187       59.78415 104.3850 2.134497 102.9050 2.079403 1.479996       2.979932 0.24 
1 1 1 -17 9  13 o 154.6467 1.885911  3346.726       81.48408 34.31641      126.3  3391.451       117.0440 3304.661       113.5090 155.5358 2.693445 153.5422 2.646012 1.993546       3.775715 0.23 
1 1 1 -17 9  14 o 121.6893 2.256014  2074.290       76.70171 47.07028      164.4  0.000000       0.000000 2074.290       76.70171 ?        ?        121.6893 2.256014 ?              ?        0.25 
1 1 1 -17 9  15 o 34.53232 1.262353  166.9629       12.15867 10.38007      89.5   216.7532       28.95377 156.3029       13.39717 39.21981 2.658045 33.39842 1.439119 5.821392       3.022625 0.02 
1 1 1 -17 9  16 o 71.02193 1.512205  705.6975       30.00641 8.782885      89.3   761.5963       54.97817 681.9815       35.81044 73.61526 2.677538 69.76921 1.838712 3.846054       3.248088 0.03 
1 1 1 -17 9  17 o 24.19637 1.422818  82.19157       9.576111 21.89592      -178.2 60.56818       18.77991 89.78940       11.13208 20.46809 3.403491 25.27964 1.584103 -4.811552      3.754083 0.03 
1 1 1 -17 9  18 o 21.55332 1.693999  65.45318       10.11896 52.97945      -94.1  43.73259       34.33146 67.51964       10.58938 17.81738 5.911777 21.88725 1.746152 -4.069860      6.164264 0.06 
1 1 1 -17 9  19 o 58.95540 1.195742  486.2302       19.69571 19.40784      113.5  502.2692       35.59518 479.1526       23.64530 59.79010 2.134264 58.50560 1.446561 1.284504       2.578298 0.06 
1 1 1 -17 9  20 o 67.04205 1.666562  629.8810       31.21616 43.72923      -86.5  655.0713       41.37545 596.5966       47.56060 68.25971 2.172305 65.04266 2.622585 3.217056       3.405416 0.17 
1 1 1 -17 9  21 o 76.80507 1.131348  825.5457       24.27710 63.93939      107.8  893.6007       36.91368 773.6732       32.22747 79.82647 1.655121 74.29404 1.552607 5.532433       2.269364 0.31 
1 1 1 -17 9  22 f 73.80601 1.154602  762.7687       23.80865 33.76857      163.6  770.2029       34.91791 756.3094       32.54791 74.06537 1.687416 73.41570 1.586804 0.6496658      2.316316 0.17 
1 1 1 -17 9  23 o 52.43868 1.199581  385.4293       17.57487 33.49540      -15.7  386.2304       23.52636 384.4179       26.43666 52.39872 1.608933 52.22631 1.814540 0.1724129      2.425123 0.14 
1 1 1 -17 9  24 o 38.05096 1.227924  203.4112       13.03704 15.02905      145.4  208.3069       18.24736 198.3064       18.63300 38.40667 1.704772 37.45181 1.785879 0.9548607      2.468929 0.06 
1 1 1 -17 9  25 o 24.30094 1.400831  83.39644       9.470550 14.03094      -114.5 93.21976       12.88460 71.85230       13.96762 25.60683 1.812677 22.34806 2.268424 3.258774       2.903712 0.04 
1 1 1 -17 9  26 o 7.505975 3.004402  4.506113       9.554052 19.86962      -6.5   -5.776903      17.81178 8.659733       11.32036 8.278743 3.713851 8.797165 3.340554 -0.5184221     4.995197 0.02 
1 1 1 -17 9  27 o 7.566725 2.753250  7.133310       7.535656 24.23361      131.3  15.14632       9.595535 -5.761301      12.17238 10.05997 3.104432 6.646149 3.017323 3.413826       4.329173 0.02 
1 1 1 -17 9  28 o 50.72591 1.508257  366.7317       21.35174 6.239607      -92.5  423.0030       36.63191 337.7769       26.27702 53.62220 2.451629 48.35988 1.948814 5.262314       3.131830 0.04 
1 1 1 -17 9  29 o 12.27052 3.485284  24.74899       12.50621 12.59355      5.8    24.74899       12.50621 0.000000       0.000000 12.27052 3.485284 ?        ?        ?              ?        0.02 
1 1 1 -17 9  30 o 26.94478 1.615026  105.5216       12.10228 13.11633      128.1  138.9201       17.41798 74.34841       16.82769 30.57539 2.050849 21.73654 2.838676 8.838854       3.502009 0.06 
1 1 1 -17 9  31 o 8.070271 2.979713  9.614044       8.876777 9.061283      138.8  17.71352       12.76217 2.023098       12.35504 10.15847 3.596632 7.298970 3.191697 2.859501       4.808606 0.01 
1 1 1 -17 9  32 o 11.84115 2.922271  24.07236       9.607967 9.942738      -69.3  24.57610       13.70566 23.58560       13.47276 11.32500 3.734400 11.12834 3.703728 0.1966658      5.259595 0.02 
1 1 1 -17 9  33 o 5.339939 2.530566  -7.415359      10.09568 2.849158      142.1  -30.53642      15.64822 9.070506       13.21348 5.227905 2.610899 8.085649 3.412917 -2.857744      4.297069 0.00 
1 1 1 -17 9  34 o 5.509740 2.607992  -6.440736      10.66337 9.886191      97.5   -13.34735      12.40341 13.12551       20.87671 5.363624 2.607746 8.835701 3.987245 -3.472077      4.764290 0.01 
1 1 1 -17 9  35 o 5.425163 2.602428  -8.458679      11.37287 5.865561      -148.8 -14.50818      13.33675 7.665616       21.77361 5.422567 2.651202 8.164036 3.821161 -2.741469      4.650822 0.01 
1 1 1 -17 10 1  o 173.6536 2.408132  4220.084       116.8355 34.10360      90.0   4282.791       145.4197 4105.898       196.2337 174.8571 2.976660 170.9983 4.107436 3.858719       5.072626 0.18 
1 1 1 -17 10 2  o 54.66758 1.386537  418.0024       21.16029 8.115361      -40.4  433.4700       31.32139 405.0152       28.70043 55.63266 2.018464 53.78049 1.913133 1.852169       2.781057 0.01 
1 1 1 -17 10 3  o 112.5057 1.592587  1769.616       50.05974 33.52165      -28.2  1797.286       72.55214 1744.473       69.15994 113.3332 2.291302 111.6616 2.216870 1.671616       3.188193 0.13 
1 1 1 -17 10 4  o 153.2684 1.895550  3285.410       81.17061 24.63339      -138.3 3375.100       118.3611 3205.776       111.5285 155.2500 2.728769 151.3174 2.638068 3.932571       3.795468 0.14 
1 1 1 -17 10 5  o 16.60400 2.264723  39.28892       10.23247 78.20886      -166.1 38.65624       16.68429 39.67036       12.95496 16.27456 3.746895 16.58916 2.900683 -0.3146038     4.738479 0.05 
1 1 1 -17 10 6  o 35.92516 1.517812  180.7565       15.20015 64.04885      37.8   156.9217       27.67473 191.0528       18.18934 33.33052 3.004080 36.91964 1.768534 -3.589119      3.486002 0.09 
1 1 1 -17 10 7  o 78.98763 1.366055  872.1457       30.14659 47.96525      47.3   903.9807       44.98806 846.2001       40.61410 80.38546 2.003129 77.78123 1.868922 2.604233       2.739598 0.15 
1 1 1 -17 10 8  o 44.01014 1.572767  271.1707       19.30764 6.385702      41.4   260.0370       25.12689 287.2219       30.16991 43.05848 2.094955 45.23206 2.395900 -2.173580      3.182636 0.01 
1 1 1 -17 10 9  o 115.1655 1.579726  1854.630       50.82941 36.11559      -127.8 1887.848       74.13300 1825.159       69.82733 116.1293 2.284858 114.1946 2.188613 1.934639       3.163953 0.18 
1 1 1 -17 10 10 o 93.23842 1.664770  1215.844       43.36707 30.66886      126.1  1233.481       54.61448 1185.745       71.34595 93.88134 2.082177 91.93953 2.780710 1.941811       3.473875 0.12 
1 1 1 -17 10 11 o 182.9922 2.136811  4687.442       109.2470 75.64905      -32.1  4858.412       160.3663 4539.391       149.2311 186.0932 3.084407 179.9079 2.968920 6.185349       4.281127 0.51 
1 1 1 -17 10 12 o 78.94205 1.579663  871.6094       34.84043 26.34936      157.7  897.9892       43.89938 826.7178       57.26719 80.10156 1.961582 76.74976 2.674745 3.351807       3.316936 0.09 
1 1 1 -17 10 13 o 82.40820 1.374919  949.6268       31.65618 42.96182      85.6   941.8339       45.61506 956.8669       43.96757 82.02477 1.990456 82.68416 1.903265 -0.6593933     2.753967 0.16 
1 1 1 -17 10 14 o 50.77977 1.402097  360.8972       19.87302 47.16459      -2.3   0.000000       0.000000 360.8972       19.87302 ?        ?        50.77977 1.402097 ?              ?        0.11 
1 1 1 -17 10 15 o 97.11079 1.678279  1319.748       45.53469 30.13517      -135.8 1316.943       80.74942 1321.056       55.13726 96.77471 2.990116 97.11854 2.032040 -0.3438263     3.615243 0.14 
1 1 1 -17 10 16 o 26.30318 1.458093  97.09155       10.67337 39.28331      -133.4 87.04504       26.35201 99.06310       11.67378 24.52043 3.983147 26.55927 1.580347 -2.038843      4.285203 0.05 
1 1 1 -17 10 17 o 39.88021 1.445413  222.8429       16.07834 63.39769      -84.5  0.000000       0.000000 222.8429       16.07834 ?        ?        39.88021 1.445413 ?              ?        0.13 
1 1 1 -17 10 18 o 31.34290 1.309862  137.6934       11.44504 10.90324      -41.5  177.3156       23.13811 124.8588       13.16888 35.45896 2.348798 29.81929 1.586376 5.639671       2.834332 0.02 
1 1 1 -17 10 19 o 91.40251 1.302467  1169.167       33.26104 50.74004      94.0   1241.889       58.39498 1134.243       40.46695 94.04121 2.222524 89.98454 1.609614 4.056671       2.744170 0.25 
1 1 1 -17 10 20 o 27.78847 1.592925  108.5750       12.31537 25.15331      24.1   146.2756       22.30463 92.04079       14.77108 32.13506 2.504061 25.51302 2.090555 6.622036       3.262015 0.04 
1 1 1 -17 10 21 o 10.72871 2.509971  16.88356       7.389124 30.64926      5.5    24.36492       7.922491 -33.13364      20.48479 12.96982 2.268927 7.010067 3.394845 5.959748       4.083259 0.02 
1 1 1 -17 10 22 o 50.55681 1.198325  358.0980       16.92642 13.45663      -151.7 365.6772       22.86345 348.9060       25.17886 51.00523 1.606416 49.77833 1.813474 1.226898       2.422656 0.05 
1 1 1 -17 10 23 o 39.29342 1.160728  216.6500       12.72872 22.52391      -117.1 231.7819       18.16839 202.0629       17.83841 40.56222 1.606363 37.85076 1.691098 2.711460       2.332427 0.08 
1 1 1 -17 10 24 o 42.94889 1.202249  259.1521       14.41218 13.87560      47.9   258.7779       20.07059 259.5504       20.70816 42.80212 1.681628 42.85135 1.733258 -0.4923630E-01 2.414965 0.06 
1 1 1 -17 10 25 o 34.09891 1.570798  164.4852       14.92462 19.70368      41.7   142.1214       27.21010 174.1085       17.84915 31.08913 3.177271 35.00661 1.831342 -3.917484      3.667270 0.08 
1 1 1 -17 10 26 o 11.98142 2.249051  21.22679       7.252247 5.344545      151.5  19.73870       9.094370 23.82590       12.01910 11.41766 2.857882 12.46137 3.371231 -1.043709      4.419580 0.01 
1 1 1 -17 10 27 o 13.11079 2.283456  25.55116       8.060577 14.80180      -88.3  28.91604       10.73069 21.19388       12.21099 13.75492 2.884559 11.68160 3.481024 2.073320       4.520864 0.03 
1 1 1 -17 10 28 o 20.06104 1.834878  58.45127       10.17046 23.68357      37.1   59.06639       13.86217 57.73412       14.96778 19.82025 2.563257 19.44175 2.839318 0.3785038      3.825181 0.07 
1 1 1 -17 10 29 o 8.153903 3.059170  8.768517       9.428686 10.32623      161.4  8.419955       14.28564 9.037551       12.55057 8.912084 3.635235 8.731034 3.460260 0.1810493      5.018798 0.01 
1 1 1 -17 10 30 o 15.75423 3.411603  41.86467       14.58083 11.48924      -57.2  41.86467       14.58083 0.000000       0.000000 15.75423 3.411603 ?        ?        ?              ?        0.03 
1 1 1 -17 10 31 o 8.791461 3.020361  12.59165       8.962364 9.745923      -166.9 26.37987       13.00943 0.1365334      12.36454 12.04456 3.593956 6.996249 3.119508 5.048312       4.758976 0.02 
1 1 1 -17 10 32 o 6.671657 2.841880  3.450427       9.303778 4.935120      -24.2  6.093197       13.35418 0.9577869      12.96932 7.826097 3.370513 7.076616 3.172243 0.7494812      4.628551 0.01 
1 1 1 -17 10 33 f 15.01571 3.102064  40.70934       12.58308 6.506050      -25.7  42.95546       14.93535 35.21524       23.35860 14.75553 3.644593 11.53766 4.669694 3.217873       5.923605 0.02 
1 1 1 -17 10 34 o 5.735812 2.701577  -5.116530      11.18386 10.13660      -160.3 2.493576       12.90114 -28.13018      22.43498 6.908492 3.124387 6.372359 3.173519 0.5361323      4.453427 0.01 
1 1 1 -17 11 1  o 53.94677 1.665363  407.3070       25.07059 34.20397      50.6   430.0907       31.31928 366.6662       41.82937 55.41232 2.026407 51.07533 2.943765 4.336990       3.573804 0.06 
1 1 1 -17 11 2  o 37.45714 1.491246  196.4527       15.57493 25.48492      141.6  199.6185       23.11603 193.8206       21.07740 37.70704 2.203826 37.16729 2.037558 0.5397530      3.001415 0.03 
1 1 1 -17 11 3  o 122.2997 1.663581  2091.406       56.84345 64.18022      105.8  2143.261       82.87839 2045.345       78.11084 123.7443 2.397205 120.8927 2.312598 2.851570       3.330871 0.26 
1 1 1 -17 11 4  o 153.0113 1.895853  3274.669       81.04735 44.62630      -69.1  3307.008       116.6536 3244.492       112.6859 153.6644 2.717153 152.2145 2.649736 1.449875       3.795263 0.24 
1 1 1 -17 11 5  o 20.50340 2.502160  59.72603       14.03692 46.44596      66.2   73.81068       20.31770 46.86453       19.41544 22.70869 3.298792 17.91724 3.981817 4.791443       5.170774 0.03 
1 1 1 -17 11 6  o 75.55999 1.607410  798.3240       33.93357 49.91403      -130.1 783.5099       42.48541 824.4261       56.39477 74.80663 2.034663 76.67859 2.636333 -1.871964      3.330181 0.14 
1 1 1 -17 11 7  o 99.11212 1.733835  1373.842       48.01151 16.26030      4.1    1360.103       88.95749 1379.488       57.03101 98.42109 3.239482 99.29231 2.055818 -0.8712234     3.836747 0.06 
1 1 1 -17 11 8  o 125.0745 1.658310  2187.759       57.94893 61.37793      11.2   2237.068       84.67753 2144.323       79.47407 126.3999 2.397787 123.7636 2.298378 2.636261       3.321434 0.30 
1 1 1 -17 11 9  o 60.94645 1.304256  519.2681       22.20865 79.01758      -73.1  541.7079       33.86000 502.3260       29.42124 62.19115 1.951125 59.90046 1.759913 2.290688       2.627581 0.20 
1 1 1 -17 11 10 o 33.98205 1.401438  161.7340       13.27704 57.77261      115.0  167.8513       21.17834 157.7731       17.04180 34.55565 2.205129 33.53197 1.825944 1.023674       2.862982 0.08 
1 1 1 -17 11 11 o 46.89564 1.570776  307.9275       20.55153 30.53854      116.4  315.0783       26.23961 296.5795       33.05499 47.40535 1.985555 45.93033 2.586334 1.475021       3.260606 0.06 
1 1 1 -17 11 12 o 43.94585 1.578616  270.4828       19.35081 26.47570      2.0    268.0438       25.11689 274.0448       30.35305 43.70695 2.062678 44.15271 2.470412 -0.4457512     3.218319 0.05 
1 1 1 -17 11 13 o 93.09801 1.273433  1211.888       33.12283 60.61448      36.9   1201.155       53.93484 1218.387       41.96974 92.61313 2.084424 93.32158 1.609694 -0.7084503     2.633617 0.25 
1 1 1 -17 11 14 o 45.21093 1.261006  286.0446       15.91282 51.95252      -178.2 346.9961       39.09879 273.9442       17.42090 49.63627 2.831120 44.23354 1.411446 5.402729       3.163450 0.11 
1 1 1 -17 11 15 o 78.18810 1.335553  855.0656       29.17511 25.64984      156.5  894.3219       64.47625 844.9584       32.71605 79.72825 2.899349 77.71151 1.506832 2.016739       3.267532 0.10 
1 1 1 -17 11 16 o 101.9568 1.340556  1454.199       38.18670 34.77913      39.9   1520.271       65.20183 1419.703       47.11208 104.1162 2.241459 100.7007 1.674515 3.415459       2.797881 0.17 
1 1 1 -17 11 17 o 112.3550 1.547316  1767.244       48.57156 14.85561      115.5  1887.949       104.0284 1733.594       54.92615 115.6725 3.222064 111.2439 1.767226 4.428635       3.674886 0.09 
1 1 1 -17 11 18 o 84.70437 1.364919  1004.167       32.30156 23.76697      98.1   1157.672       72.04810 965.5499       36.13690 90.62063 2.849211 83.03618 1.557660 7.584450       3.247200 0.11 
1 1 1 -17 11 19 o 83.68135 1.284846  980.1417       30.03936 48.49228      30.7   992.8349       53.20559 974.2023       36.39497 84.01753 2.268685 83.38842 1.562157 0.6291122      2.754499 0.23 
1 1 1 -17 11 20 o 104.9483 1.397667  1542.920       40.98170 60.63174      -158.0 1693.179       74.23033 1477.041       49.15136 109.6339 2.423404 102.6112 1.714470 7.022629       2.968551 0.39 
1 1 1 -17 11 21 o 54.09690 1.197663  409.8663       18.10164 50.79797      -3.2   441.8636       24.78896 373.3122       26.49531 56.09300 1.583338 51.50531 1.844199 4.587696       2.430644 0.19 
1 1 1 -17 11 22 o 42.95201 1.445600  259.2616       17.32300 20.12859      109.0  267.1277       19.73001 232.7949       36.19092 43.56579 1.623797 40.20999 3.249125 3.355801       3.632290 0.07 
1 1 1 -17 11 23 o 11.73008 2.029028  19.99801       6.409097 20.22202      139.7  22.93827       8.110823 15.11008       10.45767 12.50268 2.409303 10.28390 3.251186 2.218783       4.046597 0.02 
1 1 1 -17 11 24 o 32.36076 1.845101  148.6489       16.61293 11.78238      -97.4  0.000000       0.000000 148.6489       16.61293 ?        ?        32.36076 1.845101 ?              ?        0.04 
1 1 1 -17 11 25 o 12.41832 2.204879  22.65633       7.369741 25.50632      51.3   31.71560       9.155593 5.983774       12.42055 14.71991 2.301556 8.532729 3.422101 6.187185       4.124068 0.04 
1 1 1 -17 11 26 o 29.89934 1.338345  126.4966       11.15163 30.94928      -122.8 140.7099       15.35674 110.6398       16.22023 31.39541 1.757761 27.69304 2.112346 3.702366       2.748041 0.11 
1 1 1 -17 11 27 o 13.72247 2.179823  27.89468       8.078115 24.73352      63.5   28.37174       10.45414 27.18769       12.72649 13.59750 2.843414 13.10321 3.435048 0.4942913      4.459211 0.05 
1 1 1 -17 11 28 o 18.19868 1.888110  48.46786       9.460812 9.339572      75.5   60.88024       12.93507 34.18939       13.87338 20.18785 2.336414 14.49239 3.471953 5.695464       4.184888 0.03 
1 1 1 -17 11 29 o 18.19468 2.050178  49.33020       10.24067 24.38735      -123.9 47.92655       14.21887 50.84299       14.76134 17.31220 3.051134 17.82428 3.075251 -0.5120773     4.332042 0.07 
1 1 1 -17 11 30 o 9.244026 3.221400  13.75284       10.21030 7.991730      48.1   17.06526       17.22120 11.95728       12.67916 10.29651 4.061889 9.049051 3.509835 1.247462       5.368229 0.01 
1 1 1 -17 11 31 o 8.378280 3.488859  8.858616       13.52419 7.360969      77.3   8.858616       13.52419 0.000000       0.000000 8.378280 3.488859 ?        ?        ?              ?        0.01 
1 1 1 -17 11 32 o 12.24632 3.340374  27.89660       11.74305 4.460561      85.4   27.25315       13.76203 29.61976       22.52084 11.69058 3.733615 11.23740 4.571575 0.4531832      5.902472 0.01 
1 1 1 -17 11 33 o 7.536064 3.181917  7.506377       11.49106 3.730979      -140.8 -2.180613      13.48089 33.24823       21.97577 6.611183 3.064697 11.25982 4.539312 -4.648641      5.477017 0.01 
1 1 1 -17 11 34 o 7.421126 3.307557  6.059830       13.88496 11.42406      57.6   6.059830       13.88496 0.000000       0.000000 7.421126 3.307557 ?        ?        ?              ?        0.02 
1 1 1 -17 12 1  f 51.64949 1.701482  373.4517       24.51947 53.01122      55.4   392.9711       30.68529 338.9753       40.78098 52.95665 2.077986 49.09121 2.987473 3.865433       3.639096 0.09 
1 1 1 -17 12 2  o 52.80108 1.668683  390.2443       24.58566 48.12780      6.8    400.0885       30.62399 372.3954       41.23611 53.43628 2.055062 51.47417 2.878799 1.962112       3.537056 0.08 
1 1 1 -17 12 3  o 116.1389 1.904764  1886.747       61.80589 150.0155      -114.9 1892.263       76.64646 1876.491       104.5073 116.2673 2.359520 115.6330 3.238036 0.6342926      4.006521 0.51 
1 1 1 -17 12 4  o 93.36582 2.031742  1219.632       52.99896 4.700317      -132.0 1237.117       74.77060 1201.978       75.13442 93.91924 2.852786 92.56727 2.908774 1.351974       4.074231 0.02 
1 1 1 -17 12 5  o 25.66720 1.733178  92.55685       12.35602 60.25002      51.7   83.15561       19.13421 99.28122       16.18244 24.18921 2.888252 26.54349 2.201900 -2.354280      3.631854 0.06 
1 1 1 -17 12 6  o 40.21653 1.404622  226.3916       15.75824 46.69928      -148.5 255.3786       25.14844 207.6525       20.22015 42.66612 2.116287 38.48141 1.886462 4.184715       2.835033 0.07 
1 1 1 -17 12 7  o 124.6187 1.664765  2171.942       57.96248 37.83595      -21.1  2217.605       84.96864 2132.198       79.27036 125.8415 2.416706 123.4087 2.299081 2.432846       3.335602 0.18 
1 1 1 -17 12 8  o 60.05748 1.533674  504.7118       25.71315 24.03264      101.3  594.8778       55.77274 480.3736       28.97641 65.05009 3.077488 58.57378 1.772681 6.476307       3.551525 0.06 
1 1 1 -17 12 9  o 79.49672 1.377333  883.6064       30.59137 34.91610      169.0  887.3961       45.38592 880.4512       41.41211 79.59928 2.042491 79.32553 1.868545 0.2737503      2.768254 0.11 
1 1 1 -17 12 10 o 140.3814 2.066277  2758.744       81.04176 51.66309      -64.0  2837.174       102.1975 2625.865       133.0226 142.2812 2.570882 136.6507 3.487046 5.630463       4.332312 0.29 
1 1 1 -17 12 11 o 51.68629 1.312630  373.7703       18.93987 36.32713      47.2   386.0582       28.91418 364.5354       25.06612 52.47887 1.975566 51.01142 1.761412 1.467457       2.646778 0.08 
1 1 1 -17 12 12 o 105.9950 1.527026  1571.554       45.22127 63.78166      96.4   1560.992       65.24812 1581.317       62.73117 105.5612 2.212345 106.2592 2.113031 -0.6980057     3.059309 0.29 
1 1 1 -17 12 13 o 34.37601 1.776434  165.8404       17.00356 50.51555      -85.6  166.9108       22.88939 164.5224       25.39931 34.42279 2.394938 34.13793 2.684604 0.2848625      3.597614 0.08 
1 1 1 -17 12 14 o 36.67264 1.304746  188.3300       13.34709 34.87298      94.3   193.8366       33.25374 187.2725       14.57240 36.97663 3.251956 36.56052 1.429373 0.4161110      3.552228 0.06 
1 1 1 -17 12 15 f 111.4291 1.397653  1737.114       43.51197 8.352828      -6.1   1901.314       76.04529 1657.188       53.05532 116.4201 2.337941 108.7899 1.745539 7.630165       2.917683 0.05 
1 1 1 -17 12 16 o 132.8771 1.543447  2471.611       57.29971 54.01944      151.3  2695.719       99.47160 2360.316       70.09818 138.5168 2.570313 129.7746 1.933331 8.742172       3.216252 0.35 
1 1 1 -17 12 17 o 23.64266 1.539928  78.59635       10.11668 24.51373      84.6   89.62722       23.30606 76.03529       11.22984 24.96107 3.432722 23.23098 1.742902 1.730089       3.849843 0.03 
1 1 1 -17 12 18 o 24.88637 1.558329  87.08961       10.78068 28.54073      -140.8 61.18743       26.72647 92.12311       11.78170 20.27632 4.793849 25.58754 1.656952 -5.311220      5.072128 0.04 
1 1 1 -17 12 19 o 36.98652 1.327605  191.8005       13.69677 18.07636      70.4   185.0710       30.75230 193.4658       15.29789 36.04208 3.083509 37.13090 1.477588 -1.088818      3.419254 0.04 
1 1 1 -17 12 20 o 36.52708 1.328066  187.1700       13.53075 24.33227      -0.7   186.6373       27.66605 187.3375       15.51261 36.22606 2.754116 36.51926 1.523728 -0.2932053     3.147523 0.06 
1 1 1 -17 12 21 o 22.61545 1.322147  71.95220       8.317588 60.28608      -127.6 84.97887       11.69015 58.59637       11.83692 24.52951 1.716605 20.27796 2.120631 4.251543       2.728334 0.10 
1 1 1 -17 12 22 f 44.88523 1.129427  282.5972       14.15232 24.65091      49.8   312.8368       20.98145 257.3542       19.16981 47.13278 1.595615 42.74144 1.608174 4.391338       2.265439 0.10 
1 1 1 -17 12 23 o 36.28122 3.773260  194.6005       37.68999 15.04712      151.0  0.000000       0.000000 194.6005       37.68999 ?        ?        36.28122 3.773260 ?              ?        0.06 
1 1 1 -17 12 24 o 39.70292 1.215281  221.7965       13.46475 17.79055      0.2    243.8552       19.13675 200.1691       18.94871 41.50727 1.653496 37.54960 1.811535 3.957664       2.452694 0.08 
1 1 1 -17 12 25 o 40.48963 1.229879  231.0903       13.89675 16.65831      168.7  246.2369       19.43320 215.2386       19.88037 41.63909 1.673857 38.86039 1.836271 2.778698       2.484691 0.08 
1 1 1 -17 12 26 o 30.80344 1.345753  134.4818       11.55383 21.02689      124.7  157.8772       15.87638 108.1419       16.84585 33.23431 1.715641 27.26909 2.230590 5.965219       2.814064 0.09 
1 1 1 -17 12 27 o 19.33810 1.727825  54.05240       9.236975 5.589594      -78.4  56.44202       12.02261 50.60961       14.43075 19.54735 2.241931 18.15024 2.946713 1.397114       3.702617 0.02 
1 1 1 -17 12 28 o 10.03160 2.766452  15.84848       8.004109 11.12699      -53.7  19.38254       10.56901 11.09573       12.25659 10.95487 3.232035 9.104250 3.471478 1.850619       4.743123 0.02 
1 1 1 -17 12 29 o 5.631479 2.506418  -1.528766      7.944686 10.95433      -151.6 5.405121       10.80632 -9.685045      11.72021 7.634149 3.143144 5.853155 2.759534 1.780994       4.182629 0.01 
1 1 1 -17 12 30 o 6.147363 2.665279  0.9974956      8.461673 11.19603      31.1   2.218035       11.84411 -0.2748759     12.09299 7.197843 3.136651 6.911029 3.083052 0.2868142      4.398157 0.01 
1 1 1 -17 12 31 o 11.76752 4.054086  28.10632       16.15053 1.730424      -62.7  26.65969       22.45055 29.65795       23.25108 11.16663 4.556304 11.52870 4.661506 -0.3620691     6.518401 0.00 
1 1 1 -17 12 32 o 13.10967 3.792255  35.06775       14.67669 2.748185      127.6  35.06775       14.67669 0.000000       0.000000 13.10967 3.792255 ?        ?        ?              ?        0.01 
1 1 1 -17 12 33 o 12.88552 3.479379  33.26558       12.81715 10.02836      -134.2 36.66433       15.23578 25.03643       23.70733 12.93439 3.896262 9.995396 4.394485 2.938995       5.873019 0.03 
1 1 1 -17 12 34 o 21.18928 3.058372  83.70558       17.58241 2.449775      -169.1 83.70558       17.58241 0.000000       0.000000 21.18928 3.058372 ?        ?        ?              ?        0.01 
1 1 1 -17 13 1  o 83.98921 1.493033  986.3015       35.03512 26.56070      -70.1  980.0545       50.74405 991.9919       48.43113 83.65366 2.172987 84.19781 2.058794 -0.5441437     2.993411 0.07 
1 1 1 -17 13 2  o 130.9291 1.979201  2398.451       72.39973 57.11811      -156.7 2400.518       123.2357 2397.362       89.46726 130.7480 3.376402 130.8454 2.447342 -0.9744263E-01 4.170081 0.25 
1 1 1 -17 13 3  o 111.0988 1.861056  1726.656       57.76698 47.96353      -33.4  1709.120       70.68929 1761.908       100.2272 110.4936 2.289842 112.0284 3.205482 -1.534782      3.939352 0.18 
1 1 1 -17 13 4  o 119.2185 1.642203  1987.694       54.69926 73.14652      61.1   2056.581       80.48476 1928.566       74.56666 121.1932 2.376974 117.3723 2.273884 3.820969       3.289461 0.30 
1 1 1 -17 13 5  o 94.82819 1.478540  1257.352       39.17250 63.15520      171.3  1312.928       58.31557 1211.655       52.87913 96.85102 2.155110 93.05073 2.034013 3.800293       2.963395 0.22 
1 1 1 -17 13 6  o 20.92736 1.908991  61.78452       11.03891 26.66726      -46.1  64.09029       18.61616 60.53408       13.70917 21.12763 3.258398 20.64975 2.422204 0.4778786      4.060078 0.02 
1 1 1 -17 13 7  o 31.59172 1.504597  139.8801       13.24202 11.65572      67.1   141.6143       21.20326 138.7712       16.95516 31.70641 2.411654 31.43156 1.940203 0.2748470      3.095232 0.01 
1 1 1 -17 13 8  o 26.26561 2.015579  97.12540       14.67800 73.61433      -58.8  110.1404       20.36442 83.05372       21.17495 27.90883 2.643177 24.11265 3.223867 3.796186       4.168897 0.08 
1 1 1 -17 13 9  o 30.60060 1.498364  131.2715       12.77131 63.30042      132.1  153.7691       21.46177 118.9371       15.89121 33.04972 2.339390 29.08428 1.967209 3.965439       3.056576 0.08 
1 1 1 -17 13 10 o 18.75755 2.289723  50.01651       11.75127 24.91375      46.5   90.88358       35.47945 44.98088       12.45424 24.86497 5.270987 17.72739 2.591090 7.137579       5.873419 0.02 
1 1 1 -17 13 11 o 95.19043 1.469641  1267.388       39.08548 52.97713      -41.8  1205.321       55.90174 1326.748       54.66929 92.76359 2.156934 97.34126 2.010183 -4.577675      2.948424 0.22 
1 1 1 -17 13 12 o 94.62653 1.291682  1252.165       34.14912 38.67773      179.9  1361.182       59.65998 1199.042       41.64640 98.56633 2.166425 92.57068 1.610250 5.995651       2.699315 0.17 
1 1 1 -17 13 13 o 34.59596 1.333127  167.6506       12.86158 28.61072      -107.4 126.1370       28.63966 178.1379       14.39477 29.72099 3.517079 35.65480 1.448039 -5.933811      3.803506 0.05 
1 1 1 -17 13 14 o 74.11295 1.635220  768.8791       33.85955 30.41163      52.4   774.1679       43.79880 761.0234       53.37926 74.28693 2.112419 73.57318 2.600914 0.7137527      3.350682 0.11 
1 1 1 -17 13 15 o 16.75250 2.544455  40.30359       11.53526 37.73798      81.7   67.48891       22.32709 30.40492       13.47266 21.52901 3.853405 14.39664 3.403530 7.132363       5.141278 0.03 
1 1 1 -17 13 16 o 116.1753 1.439426  1889.168       46.72118 56.13596      -71.8  1866.816       76.66565 1902.374       58.92803 115.2878 2.380162 116.5134 1.810236 -1.225609      2.990339 0.33 
1 1 1 -17 13 17 o 75.13977 1.247208  790.0441       26.18302 7.105354      3.9    845.5189       47.95127 766.4778       31.25349 77.56166 2.215069 73.98141 1.512047 3.580254       2.681943 0.03 
1 1 1 -17 13 18 o 27.32611 1.705880  105.1074       12.95882 15.96261      -139.7 112.0837       25.61441 102.7075       15.02331 27.93345 3.348749 26.97144 2.008067 0.9620152      3.904671 0.03 
1 1 1 -17 13 19 o 72.14745 1.262920  728.9471       25.45702 27.97261      6.9    768.6447       49.06233 714.3220       29.77942 73.81593 2.382079 71.38499 1.493133 2.430946       2.811361 0.13 
1 1 1 -17 13 20 o 62.64376 1.290048  549.9693       22.57847 26.59248      149.8  575.9716       48.47229 542.7643       25.51558 63.69562 2.730120 62.20248 1.468206 1.493137       3.099868 0.12 
1 1 1 -17 13 21 o 19.26131 1.419429  52.36425       7.584878 18.36821      -59.4  61.99626       10.59468 42.23696       10.86365 20.90118 1.832819 17.12227 2.331434 3.778902       2.965605 0.03 
1 1 1 -17 13 22 o 40.73481 1.514859  233.7904       17.21041 19.40598      2.7    195.1734       81.26025 235.6040       17.60991 33.03130 8.689926 40.88588 1.544381 -7.854572      8.826094 0.08 
1 1 1 -17 13 23 o 46.25387 1.162220  300.6285       15.00732 18.58159      57.7   332.4001       22.23214 274.0325       20.34086 48.49795 1.643140 44.02513 1.656659 4.472820       2.333330 0.09 
1 1 1 -17 13 24 o 31.03649 1.294749  135.8892       11.20249 11.21030      96.2   165.9738       15.76812 105.2286       15.91836 34.20367 1.654958 27.07382 2.121376 7.129848       2.690562 0.04 
1 1 1 -17 13 25 o 20.29756 1.653877  58.88736       9.297812 3.753620      13.2   52.28168       10.80323 77.75879       18.25985 18.99403 2.069168 22.84256 2.928432 -3.848536      3.585690 0.01 
1 1 1 -17 13 26 o 23.12944 1.498619  76.36971       9.632143 14.58315      -173.0 88.71425       12.80855 60.30221       14.61291 24.79594 1.862491 20.06854 2.672593 4.727400       3.257549 0.05 
1 1 1 -17 13 27 o 24.01832 1.541856  82.90253       10.29194 21.69510      -53.6  92.11869       13.87027 71.61165       15.35231 25.09308 1.994834 21.78130 2.572350 3.311787       3.255203 0.08 
1 1 1 -17 13 28 o 8.601300 2.841917  11.28622       7.936145 12.54276      -24.5  17.18827       10.40823 3.089193       12.26601 10.31250 3.241268 7.636293 3.258247 2.676211       4.595867 0.02 
1 1 1 -17 13 29 o 6.020443 2.712093  -2.356676      9.610613 15.93765      141.2  4.363710       16.30493 -5.934592      11.89698 8.437118 3.678404 6.249650 2.890781 2.187468       4.678383 0.01 
1 1 1 -17 13 30 o 5.228606 2.441297  -5.795208      8.798914 7.267986      10.3   5.443815       12.37614 -17.28246      12.51206 7.708942 3.280504 5.326897 2.596443 2.382045       4.183686 0.01 
1 1 1 -17 13 31 o 5.331261 2.551591  -10.14647      10.79697 4.261249      160.7  -13.58885      12.96884 -2.371872      19.48993 5.634645 2.722060 7.791258 3.636361 -2.156613      4.542327 0.00 
1 1 1 -17 13 32 o 6.642580 2.984529  1.189606       11.55281 9.207886      -39.5  1.043810       13.74340 1.540762       21.32911 7.021551 3.194946 8.047291 3.771487 -1.025740      4.942852 0.01 
1 1 1 -17 13 33 f 6.574192 3.068757  -1.908480      13.88823 2.342507      166.4  -1.908480      13.88823 0.000000       0.000000 6.574192 3.068757 ?        ?        ?              ?        0.00 
1 1 1 -17 14 1  o 60.80445 2.553151  518.8709       43.27681 25.74592      -38.3  518.8709       43.27681 0.000000       0.000000 60.80445 2.553151 ?        ?        ?              ?        0.05 
1 1 1 -17 14 2  o 40.19008 1.526394  226.1983       17.10828 13.32611      69.5   203.9146       24.62980 246.9743       23.78201 38.09030 2.325467 41.95964 2.034709 -3.869347      3.089958 0.02 
1 1 1 -17 14 3  o 95.27552 1.510526  1269.360       40.20873 128.0763      82.1   1224.969       56.87980 1313.700       56.84767 93.54368 2.176370 96.87939 2.100248 -3.335709      3.024504 0.40 
1 1 1 -17 14 4  o 90.37485 1.472180  1142.099       37.17229 66.28513      172.9  1117.481       53.30281 1165.407       51.86575 89.34699 2.135302 91.25154 2.034368 -1.904549      2.949266 0.22 
1 1 1 -17 14 5  o 121.3555 1.938314  2060.919       65.71951 35.79115      -110.7 2101.488       82.38445 1989.928       108.9819 122.4858 2.407402 119.0082 3.280809 3.477600       4.069311 0.16 
1 1 1 -17 14 6  o 88.78541 1.443242  1102.305       35.80071 16.32548      -152.2 1113.575       52.53891 1092.536       48.91484 89.18720 2.108471 88.35173 1.981594 0.8354721      2.893504 0.06 
1 1 1 -17 14 7  o 69.66373 1.614287  678.8356       31.41944 43.51199      -30.8  691.8513       40.45252 659.0444       49.88227 70.26920 2.062719 68.51899 2.610475 1.750206       3.327069 0.12 
1 1 1 -17 14 8  o 73.27596 1.374190  750.8239       28.13321 63.38034      98.2   813.3316       43.77616 706.8425       36.72019 76.19025 2.058380 71.04449 1.851544 5.145760       2.768599 0.19 
1 1 1 -17 14 9  o 105.7459 1.533619  1564.154       45.30974 33.37802      67.9   1567.731       66.04464 1560.974       62.27655 105.7885 2.234540 105.5761 2.111291 0.2124176      3.074202 0.15 
1 1 1 -17 14 10 f 25.61983 1.953293  92.43208       13.87612 45.21632      -79.2  49.69092       38.27013 98.90166       14.88932 18.99688 6.239059 26.49853 2.026515 -7.501652      6.559926 0.05 
1 1 1 -17 14 11 o 50.36012 1.291412  354.9017       18.15531 36.80038      -113.4 286.2670       49.20443 365.7186       19.53364 44.87084 3.965685 51.11689 1.368986 -6.246052      4.195329 0.09 
1 1 1 -17 14 12 o 102.0152 1.344886  1455.676       38.33197 43.87888      20.6   1454.460       64.27176 1456.348       47.75474 101.8545 2.258548 102.0028 1.675689 -0.1483536     2.812290 0.21 
1 1 1 -17 14 13 o 85.14400 1.260898  1013.974       29.99473 39.85044      152.6  1045.864       52.25097 998.2999       36.63168 86.34123 2.167748 84.45640 1.552435 1.884834       2.666306 0.17 
1 1 1 -17 14 14 o 84.62746 1.264778  1001.861       29.90449 21.33069      -124.4 1124.505       54.73557 949.6758       35.70428 89.53389 2.188121 82.36504 1.551553 7.168854       2.682385 0.09 
1 1 1 -17 14 15 o 41.51390 1.510890  241.5913       17.49493 24.08559      13.8   231.0854       29.37065 247.3689       21.78056 40.45823 2.612303 41.97053 1.862071 -1.512302      3.208027 0.05 
1 1 1 -17 14 16 o 42.76968 1.838118  256.9318       21.91317 45.15895      55.0   242.1720       31.59818 270.6073       30.41546 41.37968 2.748736 43.79688 2.495987 -2.417194      3.712883 0.11 
1 1 1 -17 14 17 o 28.80550 1.732404  116.7686       13.87790 19.94929      -48.9  84.11163       27.53562 127.8886       16.06788 23.92522 4.276309 30.12663 1.918936 -6.201408      4.687124 0.04 
1 1 1 -17 14 18 o 34.30262 1.363799  165.0911       13.04434 33.13147      138.2  173.0748       29.60900 163.1684       14.53042 34.82328 3.074847 34.08283 1.529819 0.7404518      3.434390 0.07 
1 1 1 -17 14 19 o 13.06185 2.389243  24.81820       8.397978 5.651060      -37.6  38.96281       23.30185 22.70673       9.002997 16.20877 4.803406 12.43584 2.670940 3.772923       5.496056 0.01 
1 1 1 -17 14 20 o 16.04141 2.085855  36.90030       9.127241 16.11921      -69.0  37.38924       23.78058 36.81583       9.884259 15.86246 4.885801 15.98374 2.277747 -0.1212807     5.390657 0.02 
1 1 1 -17 14 21 o 24.10064 1.357442  81.83585       9.103356 27.31792      106.7  89.58497       14.42019 76.70135       11.73801 25.08212 2.076353 23.24937 1.821595 1.832754       2.762146 0.06 
1 1 1 -17 14 22 o 23.54374 1.340181  78.18763       8.779145 13.60500      -142.9 82.29215       12.28048 73.89738       12.55526 24.05521 1.841233 22.75191 1.995313 1.303293       2.715034 0.03 
1 1 1 -17 14 23 o 45.39358 1.164632  289.7780       14.75826 21.96105      37.2   328.8895       22.09449 258.2691       19.83115 48.20565 1.642897 42.70354 1.665354 5.502110       2.339341 0.12 
1 1 1 -17 14 24 o 13.76388 1.941902  27.51416       7.260305 22.28677      -65.0  35.66216       9.093885 13.19123       12.05702 15.64721 2.135882 9.873985 3.495861 5.773224       4.096711 0.04 
1 1 1 -17 14 25 o 16.18630 1.722857  37.77343       7.671678 7.273877      -72.4  37.18322       9.724824 38.74597       12.48335 15.88678 2.254177 15.96878 2.904987 -0.8200932E-01 3.676991 0.02 
1 1 1 -17 14 26 o 6.638629 2.693943  3.392015       7.797441 15.72744      -50.8  5.085023       7.973019 -33.78295      37.36100 7.075275 2.772055 9.718885 4.676249 -2.643610      5.436138 0.01 
1 1 1 -17 14 27 o 18.88802 1.750152  52.04873       9.130742 16.64421      143.2  54.56376       12.19611 48.84139       13.77282 19.03494 2.342648 17.67578 2.888580 1.359158       3.719125 0.05 
1 1 1 -17 14 28 o 5.481679 2.557441  -6.906431      9.625217 8.606369      8.9    26.92705       17.75628 -20.98515      11.45408 12.23217 4.249042 4.864401 2.394161 7.367771       4.877127 0.01 
1 1 1 -17 14 29 f 8.844764 3.043321  12.61056       9.100208 11.91824      88.7   8.910178       12.49521 16.79027       13.27987 8.396226 3.409109 9.958278 3.650025 -1.562052      4.994468 0.02 
1 1 1 -17 14 30 o 15.65470 3.005034  41.86721       12.66554 9.165932      -107.7 41.78034       15.63662 42.03294       21.59733 14.83066 3.767062 13.58300 4.687763 1.247657       6.013808 0.03 
1 1 1 -17 14 31 o 12.63991 3.391434  30.27565       12.22446 11.90781      -132.5 33.44420       14.60986 22.87845       22.32286 12.80347 3.805745 10.26562 4.388223 2.537855       5.808631 0.03 
1 1 1 -17 14 32 o 8.962996 3.618929  15.54885       13.99138 8.073057      57.1   15.54885       13.99138 0.000000       0.000000 8.962996 3.618929 ?        ?        ?              ?        0.01 
1 1 1 -17 14 33 o 17.93400 3.538258  65.02453       17.09877 1.882833      148.5  65.02453       17.09877 0.000000       0.000000 17.93400 3.538258 ?        ?        ?              ?        0.01 
1 1 1 -17 15 1  o 95.18595 1.819584  1267.798       48.39002 31.91222      101.8  1324.964       93.75507 1247.040       56.49681 97.03595 3.463766 94.37309 2.142718 2.662865       4.072949 0.10 
1 1 1 -17 15 2  f 80.09811 1.460072  897.2020       32.67438 64.22697      29.2   906.5391       47.65476 888.9182       44.88649 80.43814 2.122330 79.66327 2.018351 0.7748718      2.928827 0.18 
1 1 1 -17 15 3  o 112.3381 1.624013  1765.271       50.97147 53.15408      -159.5 1738.123       72.72601 1791.482       71.45975 111.3918 2.336823 113.0985 2.261486 -1.706718      3.251931 0.22 
1 1 1 -17 15 4  o 169.9169 2.056429  4042.012       97.62506 18.33513      -168.9 4248.050       145.2626 3872.299       131.8372 173.9841 2.988363 166.1481 2.840088 7.836029       4.122670 0.12 
1 1 1 -17 15 5  o 85.70778 2.134292  1028.641       51.10753 55.48056      -60.8  1028.641       51.10753 0.000000       0.000000 85.70778 2.134292 ?        ?        ?              ?        0.19 
1 1 1 -17 15 6  o 154.1197 2.745832  3331.818       118.2341 25.66264      156.4  3331.818       118.2341 0.000000       0.000000 154.1197 2.745832 ?        ?        ?              ?        0.16 
1 1 1 -17 15 7  o 124.7889 1.680900  2178.867       58.60418 39.89358      83.9   2220.384       85.87778 2142.683       80.17361 125.8598 2.442209 123.6583 2.320583 2.201500       3.368901 0.21 
1 1 1 -17 15 8  o 92.90446 1.466374  1207.294       38.06205 88.80511      -121.3 1301.149       58.26825 1137.440       50.26902 96.37507 2.163996 90.12722 1.996336 6.247849       2.944187 0.34 
1 1 1 -17 15 9  o 81.02515 1.650006  918.6913       37.35220 27.18221      41.7   930.4156       75.55442 914.8989       42.97067 81.25787 3.335091 80.83477 1.902668 0.4230957      3.839658 0.10 
1 1 1 -17 15 10 f 61.12974 1.486356  522.8059       25.38552 83.66917      -47.5  656.7527       49.63806 475.3654       29.54088 68.35935 2.603758 58.24039 1.817692 10.11897       3.175462 0.23 
1 1 1 -17 15 11 o 41.01474 1.429356  235.6352       16.35411 56.58246      141.1  301.6490       28.58387 203.5092       19.94033 46.33252 2.214540 38.07244 1.880428 8.260071       2.905201 0.11 
1 1 1 -17 15 12 o 22.02236 1.579731  68.23347       9.655240 27.33436      97.2   49.51904       40.16214 69.38142       9.946961 19.03216 6.395743 22.20432 1.614430 -3.172152      6.596356 0.03 
1 1 1 -17 15 13 o 70.88981 1.217815  702.9376       24.11992 25.94086      44.3   769.7289       45.07198 676.1342       28.55233 74.04278 2.181156 69.50434 1.470344 4.538437       2.630466 0.09 
1 1 1 -17 15 14 o 60.44507 1.213667  511.1119       20.49610 28.70782      -83.2  490.8592       38.09542 519.3627       24.31524 59.08136 2.312336 60.91442 1.428722 -1.833057      2.718114 0.09 
1 1 1 -17 15 15 o 48.14565 1.252109  324.5869       16.82834 30.59760      -27.1  279.8667       33.26109 339.9730       19.50966 44.50493 2.687485 49.25783 1.419111 -4.752899      3.039153 0.08 
1 1 1 -17 15 16 o 62.95685 1.438752  555.1412       25.30695 38.02110      158.7  542.8699       42.33559 561.9642       31.56789 62.05684 2.446566 63.27270 1.787532 -1.215866      3.030009 0.15 
1 1 1 -17 15 17 o 59.24327 1.775862  493.0296       29.36083 19.55189      47.5   521.3340       43.06888 468.4543       40.13153 60.74672 2.543266 57.58904 2.500179 3.157688       3.566384 0.08 
1 1 1 -17 15 18 o 53.64470 1.478492  403.8970       22.13819 48.14726      169.7  423.7686       39.26572 394.6367       26.80466 54.69204 2.576924 52.96296 1.814132 1.729080       3.151446 0.18 
1 1 1 -17 15 19 o 42.78339 1.291915  256.8862       15.42489 38.45698      -25.5  246.3843       33.63087 259.6839       17.35834 41.50649 2.918695 42.99073 1.447245 -1.484238      3.257806 0.14 
1 1 1 -17 15 20 o 80.82053 1.325503  917.0091       29.93044 6.990989      108.4  956.0028       59.00057 903.4971       34.73114 81.92008 2.581055 80.14986 1.550977 1.770218       3.011209 0.05 
1 1 1 -17 15 21 o 29.78922 1.178471  124.7515       9.788838 13.99128      -174.8 134.7536       14.60135 116.5864       13.19261 30.85934 1.700109 28.70793 1.651792 2.151413       2.370398 0.04 
1 1 1 -17 15 22 o 15.61508 1.606573  34.78186       6.909097 17.93694      -32.3  36.04644       9.135439 33.09192       10.56066 15.78080 2.126034 14.97670 2.619179 0.8040972      3.373443 0.03 
1 1 1 -17 15 23 o 20.96153 1.436495  62.31801       8.361894 34.92791      -87.9  63.46017       11.05094 60.78815       12.78970 21.03664 1.900718 20.47183 2.274454 0.5648174      2.964097 0.09 
1 1 1 -17 15 24 o 6.635241 2.396572  5.455055       5.695808 14.26402      127.0  4.348008       6.613709 8.633687       11.20681 6.573423 2.538901 8.693472 3.318358 -2.120049      4.178220 0.01 
1 1 1 -17 15 25 o 10.24950 2.351747  15.91646       6.591302 7.354542      45.6   13.58938       8.160672 20.28341       11.17916 9.463625 2.851708 11.37853 3.315044 -1.914904      4.372843 0.01 
1 1 1 -17 15 26 o 22.71037 1.518476  74.15081       9.579449 7.570388      171.3  101.2564       13.40870 45.89410       13.69047 26.39191 1.829795 17.14809 2.964761 9.243820       3.483958 0.03 
1 1 1 -17 15 28 o 10.30342 2.922830  17.50429       8.801041 13.74417      -124.0 18.20582       12.22918 16.75057       12.67594 10.36035 3.528984 10.04270 3.581514 0.3176556      5.028018 0.03 
1 1 1 -17 15 29 o 8.355975 3.243884  10.34119       10.83781 12.89910      67.3   11.38212       13.63290 8.553636       17.86523 8.836716 3.570721 8.894646 3.864455 -0.5792999E-01 5.261564 0.02 
1 1 1 -17 15 30 o 9.004294 3.389106  14.07175       11.59227 8.228592      -74.9  21.01567       14.59303 2.196178       19.08403 10.36556 3.821672 8.132676 3.724978 2.232888       5.336725 0.02 
1 1 1 -17 15 31 o 8.874615 3.624744  14.31248       14.22625 6.288297      13.5   14.31248       14.22625 0.000000       0.000000 8.874615 3.624744 ?        ?        ?              ?        0.01 
1 1 1 -17 15 32 o 5.686433 2.752295  -11.45458      13.41649 3.797826      -178.9 -11.45458      13.41649 0.000000       0.000000 5.686433 2.752295 ?        ?        ?              ?        0.00 
1 1 1 -17 16 1  o 101.1676 1.579627  1431.817       44.64848 29.94235      126.0  1457.317       65.08609 1409.151       61.36322 101.9846 2.284244 100.2973 2.189818 1.687355       3.164345 0.11 
1 1 1 -17 16 2  f 77.01228 1.616025  829.7733       34.77113 51.68117      -117.9 831.3011       57.77282 828.9054       43.54002 76.93330 2.691957 76.91199 2.027976 0.2131653E-01  3.370359 0.14 
1 1 1 -17 16 3  o 86.17931 1.756855  1039.364       42.30093 41.66526      -28.3  1121.388       85.85160 1013.067       48.61131 89.22124 3.450554 85.05491 2.045630 4.166328       4.011349 0.14 
1 1 1 -17 16 4  o 58.50314 1.625666  479.2374       26.54606 36.17659      153.3  482.1243       34.33529 474.9474       41.85539 58.63383 2.099342 58.13728 2.583282 0.4965477      3.328750 0.08 
1 1 1 -17 16 5  o 76.90096 1.423831  827.1392       30.59151 22.99520      159.0  869.5065       46.21531 794.0986       40.81253 78.76098 2.102095 75.28474 1.941952 3.476234       2.861815 0.07 
1 1 1 -17 16 6  o 50.15687 1.405322  352.1429       19.67383 52.75187      35.7   357.6791       30.19399 348.0583       25.93511 50.48264 2.145652 49.82639 1.866320 0.6562538      2.843760 0.11 
1 1 1 -17 16 7  o 98.28136 2.229235  1353.742       61.21217 15.46824      -170.1 1399.252       95.75319 1322.290       79.60156 99.63736 3.444879 96.97257 2.941469 2.664787       4.529838 0.07 
1 1 1 -17 16 8  o 72.09351 1.402531  727.0452       28.25007 28.77774      -135.8 755.4954       43.39279 706.1163       37.21762 73.39664 2.118288 70.98553 1.878234 2.411118       2.831062 0.09 
1 1 1 -17 16 9  o 60.42310 1.494228  510.8558       25.22497 24.17346      -94.3  513.7147       45.16645 509.5599       30.40941 60.42362 2.682144 60.29672 1.807149 0.1268997      3.234143 0.07 
1 1 1 -17 16 10 o 69.77227 1.209865  680.8450       23.58471 66.58786      158.7  637.4174       41.07518 702.2044       28.80659 67.38755 2.184556 70.83997 1.455468 -3.452423      2.625009 0.22 
1 1 1 -17 16 11 o 101.7769 1.350394  1449.261       38.39905 33.06000      -7.8   1522.745       66.81409 1413.018       46.92231 104.1743 2.295603 100.4552 1.671846 3.719109       2.839870 0.16 
1 1 1 -17 16 12 o 66.19966 1.206483  613.0043       22.31453 12.31658      72.2   670.6841       42.47433 591.0149       26.22534 69.10364 2.202774 64.98297 1.444477 4.120667       2.634146 0.04 
1 1 1 -17 16 13 o 26.46090 1.419181  98.28745       10.45350 41.18365      178.8  159.6061       28.35854 88.64530       11.24539 33.50971 3.062851 25.10685 1.611652 8.402861       3.460994 0.06 
1 1 1 -17 16 14 o 35.00842 1.654902  172.1207       16.14077 25.65512      -48.5  134.1005       42.48072 178.5357       17.44939 30.12230 5.237751 35.64436 1.757600 -5.522060      5.524780 0.05 
1 1 1 -17 16 15 o 65.22552 1.247731  595.5089       22.73785 19.17750      -116.8 620.0298       44.42313 586.8042       26.46779 66.33279 2.400972 64.72264 1.463695 1.610153       2.811951 0.08 
1 1 1 -17 16 16 o 56.24344 1.259598  442.9584       19.79314 0.8154731     170.9  449.4094       42.01037 441.1179       22.43984 56.35427 2.675847 56.08863 1.433144 0.2656326      3.035466 0.00 
1 1 1 -17 16 17 o 9.006321 2.793536  11.45075       7.758344 17.91658      9.5    -17.22205      27.34852 13.96019       8.090729 9.738982 4.460137 9.809693 2.808866 -0.7071114E-01 5.270916 0.01 
1 1 1 -17 16 18 o 31.88412 2.532990  144.8976       22.37882 6.490250      -137.9 164.4269       69.47904 142.6370       23.63858 31.62852 7.889269 31.58908 2.704381 0.3943634E-01  8.339918 0.02 
1 1 1 -17 16 19 o 53.47185 1.499209  402.2100       22.37532 33.87737      -104.1 407.7918       40.60703 399.7763       26.81313 53.41687 2.729950 53.22670 1.805662 0.1901703      3.273078 0.17 
1 1 1 -17 16 20 o 40.21185 1.300982  227.3952       14.59702 6.068871      -123.8 251.0287       33.56336 221.8822       16.21037 41.71819 2.897588 39.68565 1.464516 2.032536       3.246663 0.03 
1 1 1 -17 16 21 o 9.619916 2.051498  13.63112       5.345436 21.71908      126.6  14.85961       6.762801 11.58573       8.726265 9.999413 2.442109 9.088618 2.978912 0.9107952      3.851988 0.02 
1 1 1 -17 16 22 o 31.33823 1.225260  138.4144       10.70720 10.96408      -147.5 161.7152       15.80732 118.6603       14.55466 33.74917 1.681724 28.85725 1.814430 4.891926       2.473934 0.04 
1 1 1 -17 16 23 o 37.00388 1.300804  193.4908       13.42746 8.485750      -62.1  204.8633       18.27833 180.1590       19.79026 37.91245 1.730175 35.42550 2.007735 2.486954       2.650378 0.04 
1 1 1 -17 16 24 o 15.57228 1.764992  35.10149       7.543767 17.77537      30.1   36.29397       9.681540 33.25861       12.03562 15.66298 2.279193 14.68509 3.033894 0.9778891      3.794632 0.04 
1 1 1 -17 16 25 o 18.44877 1.674099  49.23298       8.535127 12.11663      -107.5 67.12634       11.49168 27.21822       12.74661 21.44652 1.938774 12.97230 3.455287 8.474221       3.962052 0.04 
1 1 1 -17 16 26 o 7.741281 3.161447  5.500264       10.82032 21.09156      136.2  0.000000       0.000000 5.500264       10.82032 ?        ?        7.741281 3.161447 ?              ?        0.03 
1 1 1 -17 16 27 o 16.88438 2.052435  42.86235       9.483369 26.93797      1.8    63.06417       13.15711 21.01886       13.68126 20.30026 2.363965 11.07466 3.732950 9.225603       4.418512 0.08 
1 1 1 -17 16 28 o 15.79246 3.215830  42.47934       13.70636 18.58858      -140.8 42.47934       13.70636 0.000000       0.000000 15.79246 3.215830 ?        ?        ?              ?        0.06 
1 1 1 -17 16 29 o 6.604186 2.939205  0.5087903      10.92387 3.435034      7.7    6.767837       13.64358 -10.66961      18.23325 7.997937 3.425036 7.030530 3.351364 0.9674067      4.791922 0.00 
1 1 1 -17 16 30 o 17.70103 2.826820  53.76374       13.50999 6.994359      -54.1  63.51577       16.77289 35.74996       22.79621 18.59669 3.351468 11.81073 4.668940 6.785955       5.747290 0.03 
1 1 1 -17 16 31 o 21.24594 3.113549  82.37186       17.93341 19.35012      133.8  82.37186       17.93341 0.000000       0.000000 21.24594 3.113549 ?        ?        ?              ?        0.09 
1 1 1 -17 16 32 o 10.68133 3.999294  28.29554       16.09719 9.003462      -40.4  28.29554       16.09719 0.000000       0.000000 10.68133 3.999294 ?        ?        ?              ?        0.02 
1 1 1 -17 17 1  o 76.63933 1.488351  821.7057       31.86897 37.32533      146.7  862.4882       47.00166 787.0018       43.35763 78.42744 2.147055 74.92384 2.073253 3.503593       2.984665 0.11 
1 1 1 -17 17 2  o 57.27477 1.462296  459.1934       23.38052 19.59322      77.8   456.0638       34.31290 461.9058       31.94413 57.01050 2.158125 57.39344 1.995165 -0.3829384     2.939080 0.04 
1 1 1 -17 17 3  o 15.12395 3.299486  33.42024       13.54883 8.639688      -3.0   36.32535       18.62443 30.15448       19.74667 15.75589 4.167426 14.57051 4.445507 1.185384       6.093437 0.00 
1 1 1 -17 17 4  o 25.60821 2.370557  92.73451       16.76809 10.21222      -95.8  95.31413       46.95043 92.35737       17.95205 25.28814 6.582347 25.53111 2.550823 -0.2429752     7.059319 0.01 
1 1 1 -17 17 5  o 26.41739 1.844439  98.19321       13.52783 41.30499      62.3   104.7602       21.19377 93.67819       17.57332 27.16404 2.834209 25.72371 2.475712 1.440331       3.763229 0.05 
1 1 1 -17 17 6  o 76.36852 1.696717  816.4121       36.20218 31.17425      -157.7 762.7422       73.94228 833.3335       41.51878 73.46107 3.613763 77.13280 1.926614 -3.671722      4.095256 0.10 
1 1 1 -17 17 7  f 19.96022 2.209410  56.53503       12.11514 35.86687      -27.1  71.09888       21.67202 49.91491       14.61147 22.17258 3.623458 18.62707 2.902150 3.545517       4.642405 0.03 
1 1 1 -17 17 8  o 40.46483 1.468027  229.4248       16.56922 50.22123      104.8  216.3242       26.13466 238.2296       21.42560 39.19065 2.398326 41.19761 1.866291 -2.006962      3.038916 0.09 
1 1 1 -17 17 9  o 30.43864 1.977532  130.3904       16.72639 20.92249      -87.3  129.0468       23.57818 131.7516       23.73196 30.16382 2.830860 30.48297 2.818445 -0.3191433     3.994672 0.03 
1 1 1 -17 17 10 o 69.10020 1.210687  667.8890       23.37341 47.63501      167.9  716.7344       43.23175 647.7139       27.78429 71.44753 2.168242 68.02830 1.461837 3.419228       2.615003 0.17 
1 1 1 -17 17 11 o 55.69588 1.203749  433.9453       18.73138 31.54869      23.0   476.4193       36.82933 419.1248       21.75529 58.21062 2.268889 54.70277 1.424671 3.507851       2.679094 0.09 
1 1 1 -17 17 12 o 36.33525 1.284488  184.9890       13.01923 29.24984      -103.7 237.8477       31.67326 174.2422       14.28153 41.00078 2.781431 35.24745 1.453345 5.753330       3.138243 0.06 
1 1 1 -17 17 13 o 27.10613 1.697920  103.3942       12.79407 15.64731      -106.2 121.2620       29.48071 99.24815       14.20108 28.99706 3.724854 26.52619 1.929367 2.470867       4.194878 0.03 
1 1 1 -17 17 14 o 49.32058 1.249661  340.7482       17.20605 29.79114      47.1   322.5041       36.50278 345.9596       19.50933 47.72733 2.749093 49.67833 1.407027 -1.951004      3.088242 0.09 
1 1 1 -17 17 15 o 36.63989 1.406035  188.3962       14.36661 3.070784      50.6   123.4061       43.43666 196.3791       15.22340 28.57586 5.640915 37.40269 1.459595 -8.826834      5.826693 0.01 
1 1 1 -17 17 16 o 8.507406 2.798652  9.834901       7.699269 20.03643      -72.5  23.96434       29.14138 8.774599       7.982927 14.34595 5.379017 8.252654 2.849929 6.093300       6.087357 0.01 
1 1 1 -17 17 17 o 25.60512 1.575825  92.44400       11.21855 15.34590      58.5   55.95480       61.90802 93.68292       11.40741 20.51040 7.806435 25.77433 1.591891 -5.263929      7.967092 0.03 
1 1 1 -17 17 18 o 31.98781 1.409487  143.9986       12.56576 12.25365      122.8  137.3793       32.92154 145.1274       13.59502 30.48509 3.958687 32.09393 1.520488 -1.608835      4.240647 0.04 
1 1 1 -17 17 19 o 25.07826 1.951640  89.47768       13.56681 37.07850      -92.6  76.52728       30.33628 92.71529       15.16815 22.11849 5.023885 25.48197 2.150593 -3.363482      5.464840 0.10 
1 1 1 -17 17 20 f 19.35088 2.650275  54.66807       13.95248 14.88532      28.3   64.05691       27.92133 51.54334       16.10779 20.07508 4.997686 18.59686 3.216530 1.478218       5.943310 0.03 
1 1 1 -17 17 21 o 36.74369 1.144901  189.9643       11.73901 1.366987      4.5    198.3005       18.28270 184.1168       15.31237 37.36262 1.756344 36.07368 1.522716 1.288940       2.324523 0.01 
1 1 1 -17 17 22 f 31.75739 1.353006  142.6410       11.97730 7.388187      102.6  167.9491       16.70348 115.8568       17.18365 34.32698 1.747397 28.32826 2.188072 5.998718       2.800189 0.03 
1 1 1 -17 17 23 o 6.200114 2.259551  4.669948       5.078272 5.592758      -74.7  9.658278       5.959605 -8.554028      9.703331 8.084688 2.437147 5.460474 2.554179 2.624215       3.530370 0.00 
1 1 1 -17 17 24 o 6.276635 2.355789  4.546969       5.592522 7.829838      -63.7  3.230795       6.707776 7.547782       10.12841 6.261603 2.513610 8.127006 3.141119 -1.865402      4.023042 0.01 
1 1 1 -17 17 25 o 9.969840 3.418984  15.40270       11.48270 5.105959      -24.7  0.000000       0.000000 15.40270       11.48270 ?        ?        9.969840 3.418984 ?              ?        0.01 
1 1 1 -17 17 26 f 24.01909 1.521022  83.54089       10.15469 7.795862      90.9   121.5147       14.64192 48.34871       14.09545 28.76511 1.831397 17.35375 3.016644 11.41136       3.529045 0.03 
1 1 1 -17 17 27 o 20.36033 1.847573  61.78997       10.39556 10.58218      -56.8  81.45032       14.26453 39.52122       15.18133 23.06859 2.241448 14.90257 3.670677 8.166026       4.300926 0.04 
1 1 1 -17 17 28 o 21.93663 2.121232  74.22331       12.83875 13.28714      -179.6 82.72330       15.78301 57.59716       22.07377 22.73451 2.527484 16.43814 4.617077 6.296371       5.263608 0.06 
1 1 1 -17 17 29 o 12.60446 3.911445  32.51946       15.20816 16.44541      -38.1  32.51946       15.20816 0.000000       0.000000 12.60446 3.911445 ?        ?        ?              ?        0.05 
1 1 1 -17 17 30 o 12.70384 4.070824  36.17682       16.34983 8.581018      139.3  36.17682       16.34983 0.000000       0.000000 12.70384 4.070824 ?        ?        ?              ?        0.03 
1 1 1 -17 17 31 o 5.696533 2.789353  -15.77078      14.92997 6.622761      -23.7  -15.77078      14.92997 0.000000       0.000000 5.696533 2.789353 ?        ?        ?              ?        0.01 
1 1 1 -17 18 1  o 75.57782 1.686116  799.7512       35.60350 39.64191      -24.6  814.6107       45.95781 777.4470       56.30531 76.19097 2.161145 74.33367 2.715711 1.857300       3.470682 0.13 
1 1 1 -17 18 2  o 64.40952 1.480995  580.5446       26.65107 35.74768      170.5  583.9857       39.47877 577.6632       36.12476 64.49641 2.194068 64.17046 2.017432 0.3259583      2.980598 0.10 
1 1 1 -17 18 3  o 49.30343 1.509078  340.5032       20.76290 51.29632      -44.4  346.1680       31.58859 336.1942       27.55028 49.62553 2.284446 48.93728 2.019340 0.6882439      3.049004 0.11 
1 1 1 -17 18 4  o 28.60292 2.237161  115.4374       17.73585 80.82915      81.3   120.5797       48.70322 114.6512       19.04345 28.40635 6.301597 28.48113 2.415967 -0.7477951E-01 6.748853 0.10 
1 1 1 -17 18 5  o 34.18770 1.672906  164.0367       15.93058 9.727630      -65.3  163.0099       25.23090 164.7174       20.54328 33.95672 2.681220 34.20591 2.160641 -0.2491875     3.443444 0.02 
1 1 1 -17 18 6  o 30.96371 2.215166  135.1643       19.03669 34.62548      -139.1 0.000000       0.000000 135.1643       19.03669 ?        ?        30.96371 2.215166 ?              ?        0.05 
1 1 1 -17 18 7  f 36.03420 1.569113  182.1244       15.75933 19.30183      69.3   166.7617       24.70874 192.6594       20.46137 34.35314 2.593540 37.01994 1.985547 -2.666794      3.266320 0.03 
1 1 1 -17 18 8  o 60.24420 1.199353  507.6841       20.18706 49.47945      -16.8  590.4583       38.52925 476.3634       23.70056 64.84210 2.129670 58.33794 1.454108 6.504166       2.578744 0.15 
1 1 1 -17 18 9  o 22.84982 1.477416  73.39877       9.381283 52.08708      84.6   134.4718       23.41047 61.71516       10.23938 30.79033 2.750280 20.91210 1.769112 9.878233       3.270137 0.07 
1 1 1 -17 18 10 o 77.44019 1.701993  840.3661       36.82434 21.11936      177.0  863.1588       49.02836 810.8671       55.77685 78.36224 2.241694 75.85919 2.635696 2.503044       3.460070 0.09 
1 1 1 -17 18 11 o 32.13672 1.367010  144.8483       12.24591 21.02129      172.0  132.7469       29.42621 147.3830       13.46750 30.41074 3.528789 32.40504 1.491523 -1.994301      3.831057 0.04 
1 1 1 -17 18 12 o 48.88489 1.441957  335.0249       19.67265 41.11479      -26.9  353.1367       36.82528 327.7918       23.27165 49.98313 2.646442 48.31643 1.726714 1.666706       3.159936 0.12 
1 1 1 -17 18 13 f 11.27213 2.466597  18.59605       7.551778 24.76442      4.7    67.31174       29.18240 15.09959       7.818088 21.15896 5.013740 10.16467 2.705424 10.99429       5.697096 0.02 
1 1 1 -17 18 14 o 30.67685 1.412014  132.1845       12.06964 21.63646      116.3  158.2638       34.39074 128.5211       12.88952 33.05729 3.792184 30.23325 1.530936 2.824039       4.089550 0.05 
1 1 1 -17 18 15 o 13.34237 2.316369  25.83490       8.321736 6.820727      15.0   37.70640       31.19882 24.92559       8.634562 16.42686 5.635576 13.07387 2.453984 3.352996       6.146687 0.01 
1 1 1 -17 18 16 o 45.50751 1.415645  290.9568       17.97711 26.56310      -110.6 0.000000       0.000000 290.9568       17.97711 ?        ?        45.50751 1.415645 ?              ?        0.11 
1 1 1 -17 18 17 o 26.43089 1.496509  98.51883       11.00586 5.791423      -153.2 121.6028       34.12200 95.83844       11.62729 28.43750 4.439702 26.04908 1.605427 2.388414       4.721054 0.01 
1 1 1 -17 18 18 o 7.716140 2.779161  7.260482       7.653024 11.61060      95.6   75.22542       30.19230 2.593901       7.911397 21.90896 5.037789 6.643670 2.707025 15.26529       5.719030 0.01 
1 1 1 -17 18 19 o 18.07647 1.844434  46.72073       9.184711 24.79615      108.4  0.2133358      29.71088 51.63483       9.657769 11.40948 4.970000 19.01303 1.841100 -7.603551      5.300052 0.05 
1 1 1 -17 18 20 o 29.14637 1.450667  120.1409       11.77595 12.40113      -5.7   129.7273       35.58213 118.9617       12.47917 28.83381 4.569068 28.97839 1.546954 -0.1445827     4.823842 0.04 
1 1 1 -17 18 21 o 22.47891 1.959364  72.64117       12.18271 19.90232      32.6   72.64117       12.18271 0.000000       0.000000 22.47891 1.959364 ?        ?        ?              ?        0.06 
1 1 1 -17 18 22 o 25.02093 1.476389  89.11249       10.27497 13.78399      127.5  101.0230       13.36046 71.86990       16.07526 26.52377 1.813832 21.99211 2.670948 4.531656       3.228614 0.05 
1 1 1 -17 18 23 o 18.41939 1.544782  48.71473       7.876576 7.823323      170.2  52.46994       10.60174 44.08820       11.76758 18.93849 2.035562 17.13108 2.535049 1.807409       3.251151 0.02 
1 1 1 -17 18 24 o 15.68543 2.854010  38.36488       12.04666 16.37007      -106.0 0.000000       0.000000 38.36488       12.04666 ?        ?        15.68543 2.854010 ?              ?        0.04 
1 1 1 -17 18 25 o 9.106845 2.607854  13.01962       6.973856 11.52550      162.2  14.14335       8.999677 11.33072       11.03313 9.455866 3.019199 8.915187 3.316347 0.5406790      4.484832 0.02 
1 1 1 -17 18 26 f 23.01351 2.343863  81.27708       14.86033 26.47251      43.9   0.000000       0.000000 81.27708       14.86033 ?        ?        23.01351 2.343863 ?              ?        0.12 
1 1 1 -17 18 27 o 9.345924 3.195494  14.76878       10.02880 23.80540      -107.5 17.76759       12.05873 8.041831       18.06077 10.04827 3.500922 8.888557 3.873372 1.159712       5.221060 0.04 
1 1 1 -17 18 28 o 6.485255 2.917862  -0.4217007     11.08522 11.65777      115.4  4.590693       13.74913 -9.731933      18.73841 7.664612 3.358876 7.139996 3.401845 0.5246167      4.780648 0.01 
1 1 1 -17 18 29 o 12.26810 3.879266  31.95163       14.88780 11.32983      5.4    31.95163       14.88780 0.000000       0.000000 12.26810 3.879266 ?        ?        ?              ?        0.03 
1 1 1 -17 18 30 o 9.056445 4.112002  15.65589       22.61378 9.879379      -161.7 15.65589       22.61378 0.000000       0.000000 9.056445 4.112002 ?        ?        ?              ?        0.02 
1 1 1 -17 19 1  f 100.5866 1.880501  1418.361       52.84751 37.39807      2.0    1436.455       64.52532 1381.491       92.10648 101.1421 2.283429 98.84346 3.340071 2.298607       4.046000 0.17 
1 1 1 -17 19 2  o 34.54935 2.077414  168.0458       19.96012 40.86285      -74.2  170.9390       49.34127 167.4797       21.82569 34.13375 5.349489 34.46377 2.279510 -0.3300171     5.814912 0.07 
1 1 1 -17 19 3  o 59.98780 1.985309  505.1622       33.22793 9.388985      115.7  0.000000       0.000000 505.1622       33.22793 ?        ?        59.98780 1.985309 ?              ?        0.03 
1 1 1 -17 19 4  o 53.61514 1.579511  402.8892       23.63454 41.75532      153.3  443.0551       40.91505 382.7750       28.95378 56.06957 2.619068 52.20766 1.988635 3.861912       3.288493 0.11 
1 1 1 -17 19 5  o 27.55038 1.831638  106.8506       14.01861 48.66827      -90.0  118.3516       21.80536 98.74824       18.30219 28.87326 2.735698 26.38745 2.512832 2.485811       3.714615 0.07 
1 1 1 -17 19 6  o 9.195201 3.352073  9.743758       11.17751 28.99923      68.8   5.284192       17.80844 12.64258       14.35787 9.925352 4.054899 10.42994 3.799607 -0.5045891     5.556907 0.01 
1 1 1 -17 19 7  o 87.04247 1.740830  1061.833       42.33489 32.03169      14.6   1093.888       87.30159 1051.978       48.40736 87.82266 3.565402 86.59244 2.000878 1.230225       4.088472 0.15 
1 1 1 -17 19 8  o 47.93118 1.223799  321.6907       16.37509 35.72347      -175.1 344.3548       32.23300 313.8066       19.01110 49.44102 2.340113 47.31833 1.439701 2.122692       2.747520 0.09 
1 1 1 -17 19 9  o 48.83246 1.218072  333.7219       16.61852 9.610601      -50.1  318.9901       32.31378 339.0194       19.37751 47.55182 2.440422 49.18317 1.411628 -1.631359      2.819282 0.03 
1 1 1 -17 19 10 o 78.33466 1.429225  859.5369       31.27991 11.60489      -101.2 988.1797       52.65728 789.3902       38.88387 83.79514 2.251243 75.00070 1.855639 8.794434       2.917446 0.06 
1 1 1 -17 19 11 o 28.77032 1.829657  116.6586       14.63084 27.28734      -30.2  120.2539       30.23077 115.5589       16.71936 28.79003 3.855147 28.59258 2.107749 0.1974468      4.393719 0.05 
1 1 1 -17 19 12 o 41.16529 1.429399  237.8062       16.41482 25.30334      92.4   250.5581       33.21167 233.6842       18.88235 41.97807 2.848640 40.77396 1.661011 1.204117       3.297531 0.07 
1 1 1 -17 19 13 o 47.92136 1.259538  321.9796       16.84901 14.66000      -165.7 297.3208       37.55777 328.1927       18.85258 45.66894 2.959464 48.36164 1.396735 -2.692703      3.272506 0.05 
1 1 1 -17 19 14 o 33.95675 1.426010  162.0716       13.49869 33.89040      -63.1  135.7620       56.21824 163.6813       13.90550 29.14288 6.993801 34.11991 1.462096 -4.977028      7.144997 0.10 
1 1 1 -17 19 15 o 19.05234 1.767157  51.54021       9.299431 33.96807      123.8  18.93964       32.31776 54.48322       9.710114 13.99338 5.550441 19.58844 1.794150 -5.595061      5.833212 0.06 
1 1 1 -17 19 16 o 6.855977 2.601229  4.834947       6.860538 6.268005      132.8  104.7252       31.36337 -0.1848688     7.030807 26.33078 4.419772 5.741911 2.458797 20.58887       5.057674 0.00 
1 1 1 -17 19 17 o 5.401545 2.367936  -1.485456      6.838472 20.97369      -32.9  -26.48543      30.44071 -0.1567222     7.017850 9.577439 4.494032 5.733527 2.455897 3.843912       5.121304 0.01 
1 1 1 -17 19 18 o 39.23621 1.371990  216.9507       15.01689 18.83010      55.7   192.3088       43.92363 220.2122       15.97981 35.44325 4.539709 39.51028 1.450067 -4.067036      4.765675 0.09 
1 1 1 -17 19 19 f 16.01454 2.036313  37.08423       8.905328 19.98752      -133.5 16.51489       31.57169 38.86222       9.282235 13.17755 5.393106 16.38964 2.073409 -3.212095      5.777942 0.04 
1 1 1 -17 19 20 o 18.62175 1.854890  49.84998       9.522283 15.58265      -156.2 48.54508       34.16217 49.95990       9.915251 17.06865 5.895514 18.61981 1.934123 -1.551159      6.204669 0.04 
1 1 1 -17 19 21 o 14.75539 1.596303  31.30237       6.476108 22.62371      60.2   42.50546       8.949269 18.98613       9.383342 17.12851 1.902102 11.11847 2.966001 6.010040       3.523514 0.05 
1 1 1 -17 19 22 o 23.86675 1.718644  81.99874       11.38340 12.93392      -61.3  91.00455       13.17632 55.49646       22.60342 25.07101 1.895132 18.09600 4.491804 6.975008       4.875226 0.05 
1 1 1 -17 19 23 o 18.37310 1.864585  49.37586       9.438990 14.62556      171.6  64.56763       12.01113 24.84374       15.26325 20.92314 2.082302 12.23583 3.934442 8.687309       4.451495 0.04 
1 1 1 -17 19 24 o 11.49660 2.136854  20.08349       6.611069 4.763933      31.0   18.93892       8.283772 22.09134       10.97166 10.92494 2.723555 11.59065 3.254952 -0.6657143     4.244109 0.01 
1 1 1 -17 19 25 o 6.380694 2.546581  4.079309       6.843991 8.649572      -160.0 9.309054       8.623740 -4.819135      11.24896 8.044765 2.942527 6.210496 2.850251 1.834268       4.096632 0.01 
1 1 1 -17 19 26 o 23.46372 1.934260  82.88880       12.56758 13.19807      7.5    94.50932       15.03302 55.91660       22.90295 24.81615 2.190679 16.29909 4.743884 8.517067       5.225276 0.06 
1 1 1 -17 19 27 o 21.07929 2.285743  70.05083       13.24634 9.592788      -119.9 86.40520       16.06027 35.25343       23.42659 23.14892 2.524035 12.23070 4.763295 10.91822       5.390708 0.04 
1 1 1 -17 19 28 o 7.264259 3.257414  2.531576       13.68720 8.667631      104.8  2.531576       13.68720 0.000000       0.000000 7.264259 3.257414 ?        ?        ?              ?        0.01 
1 1 1 -17 19 29 o 9.495012 4.265096  19.11630       23.57760 8.376795      -155.1 19.11630       23.57760 0.000000       0.000000 9.495012 4.265096 ?        ?        ?              ?        0.02 
1 1 1 -17 20 1  o 52.93530 1.826112  393.5921       26.96700 44.02591      -134.1 393.0204       59.13877 393.7422       30.30061 52.33491 4.076685 52.90727 2.053766 -0.5723610     4.564791 0.13 
1 1 1 -17 20 2  o 53.37349 1.817779  400.0698       27.06720 38.75893      91.4   396.7254       32.44523 407.7252       49.08840 53.08590 2.192282 53.56167 3.296271 -0.4757729     3.958725 0.11 
1 1 1 -17 20 3  o 13.84694 3.188948  28.19041       12.08233 27.37490      -140.0 62.73430       19.49439 6.644408       15.39598 20.76617 3.483248 9.554850 3.817463 11.21132       5.167789 0.02 
1 1 1 -17 20 4  o 38.11523 1.567081  203.9097       16.65228 17.80694      -89.2  200.8111       25.27955 206.2848       22.13269 37.70170 2.412585 38.26878 2.077834 -0.5670853     3.184016 0.04 
1 1 1 -17 20 5  o 93.97352 1.534901  1237.350       40.29923 49.56738      50.9   1310.694       61.25726 1181.387       53.50880 96.54706 2.270951 91.70715 2.088388 4.839912       3.085220 0.25 
1 1 1 -17 20 6  o 38.99449 1.590225  213.4725       17.28863 8.633853      2.4    232.3222       27.94050 201.7779       22.00761 40.54353 2.478459 37.84038 2.089759 2.703156       3.241891 0.02 
1 1 1 -17 20 7  o 29.47024 1.378166  121.9051       11.31596 23.71303      -75.2  151.7801       24.81780 114.0639       12.71457 32.68220 2.743241 28.47976 1.604406 4.202442       3.177969 0.04 
1 1 1 -17 20 8  o 70.73948 1.368519  700.9590       27.04728 13.84703      -178.3 748.4193       72.00643 693.1627       29.18438 72.44055 3.568762 70.32790 1.485293 2.112656       3.865509 0.06 
1 1 1 -17 20 9  o 30.77584 1.556492  133.1524       13.33998 6.815692      -56.7  125.6235       27.85711 135.3926       15.19559 29.52583 3.441378 31.00711 1.761308 -1.481283      3.865914 0.01 
1 1 1 -17 20 10 o 39.32886 1.270117  216.8975       13.93785 55.15524      66.0   238.7132       31.85809 211.7334       15.49995 40.97108 2.799945 38.83743 1.430910 2.133652       3.144391 0.15 
1 1 1 -17 20 11 o 28.48397 1.384895  114.0183       10.98816 23.54267      -151.6 125.5326       28.96079 112.0820       11.87618 29.41526 3.598793 28.22436 1.511572 1.190897       3.903352 0.05 
1 1 1 -17 20 12 o 9.183954 2.632811  12.24021       7.104228 26.56500      -83.3  -6.178491      29.88829 13.34314       7.313840 11.12885 4.911864 9.557729 2.647841 1.571122       5.580096 0.02 
1 1 1 -17 20 13 o 11.86672 3.690410  20.31438       13.52984 28.29687      123.1  -32.90448      48.87631 24.73087       14.08005 12.56496 5.828394 12.92645 3.706749 -0.3614883     6.907255 0.03 
1 1 1 -17 20 14 o 6.021041 2.464377  1.880383       6.592846 20.87181      -66.5  51.14932       28.94693 -0.8151677     6.770795 18.19606 5.343655 5.511999 2.386997 12.68406       5.852555 0.01 
1 1 1 -17 20 15 o 41.93909 1.295022  247.2469       15.15606 58.06044      77.7   227.8782       37.91740 250.9299       16.53436 39.50631 3.470507 42.22776 1.403402 -2.721451      3.743522 0.24 
1 1 1 -17 20 16 o 40.22046 1.309404  227.6272       14.69441 31.90592      -136.0 312.5970       39.70777 214.1444       15.81735 46.41963 3.079106 38.97654 1.455066 7.443085       3.405600 0.14 
1 1 1 -17 20 17 o 36.87679 1.350216  191.6716       13.88779 15.94665      -38.9  195.9657       38.82500 191.0415       14.87178 36.14763 3.906309 36.79116 1.449637 -0.6435318     4.166617 0.07 
1 1 1 -17 20 18 o 37.80380 1.613973  202.5582       17.00756 22.78866      108.7  242.7079       37.53571 192.1859       19.07837 40.46222 3.350359 36.73259 1.865102 3.729626       3.834516 0.11 
1 1 1 -17 20 19 o 7.161746 2.701109  5.705988       7.371861 18.33177      -79.5  18.99026       34.56660 5.073002       7.545449 13.55847 5.605772 7.046618 2.714445 6.511850       6.228395 0.02 
1 1 1 -17 20 20 o 9.495843 2.794686  13.58593       7.910332 15.69450      107.0  2.921872       33.15969 14.22941       8.145496 11.68184 5.164016 9.701663 2.830635 1.980181       5.888935 0.02 
1 1 1 -17 20 21 o 23.27544 1.697674  77.95061       10.96393 17.19551      -34.1  71.13707       33.81677 78.75095       11.58999 19.43994 5.792915 23.35773 1.789624 -3.917789      6.063054 0.07 
1 1 1 -17 20 22 f 5.698503 2.105035  3.890544       4.431153 12.18237      32.6   6.707808       5.038968 -5.719689      9.306679 6.850471 2.264571 5.591249 2.575700 1.259223       3.429652 0.01 
1 1 1 -17 20 23 o 5.879451 2.170847  4.257341       4.711588 7.832260      -170.0 3.836815       5.294204 5.858720       10.33121 5.917194 2.275198 7.687920 3.107727 -1.770725      3.851557 0.01 
1 1 1 -17 20 24 o 19.64242 2.116795  58.12099       11.43355 8.627859      17.7   71.44862       12.57377 -5.526730      27.47772 21.81643 2.088328 9.286998 4.328885 12.52944       4.806283 0.03 
1 1 1 -17 20 25 o 9.752607 2.831939  15.77033       8.170414 5.239787      13.8   15.82470       9.480198 15.61333       16.10949 9.699013 3.098959 9.860518 3.916303 -0.1615047     4.994094 0.01 
1 1 1 -17 20 26 o 24.89826 1.998201  94.79833       13.78352 17.33130      -83.7  111.3258       16.61265 58.28466       24.69239 26.69110 2.248619 15.71605 4.999135 10.97505       5.481573 0.09 
1 1 1 -17 20 27 o 16.79985 2.855216  48.30814       12.92244 8.097629      125.9  48.87618       15.47266 46.99821       23.49626 16.11914 3.533358 13.53027 4.870100 2.588873       6.016851 0.03 
1 1 1 -17 21 1  o 69.39883 1.867359  677.2498       36.17395 10.97222      107.1  712.7075       52.54070 645.2944       49.87844 70.95754 2.654930 67.51549 2.649369 3.442055       3.750708 0.05 
1 1 1 -17 21 2  o 54.12890 1.484844  411.1052       22.43419 8.274558      -50.9  432.4240       33.77158 394.2672       30.01337 55.37488 2.187171 52.90550 2.034291 2.469376       2.986982 0.03 
1 1 1 -17 21 3  o 27.83509 1.838432  109.3046       14.21715 16.76983      -149.0 88.64462       21.33861 125.7967       19.06509 24.79929 3.150786 29.79068 2.308596 -4.991386      3.906029 0.03 
1 1 1 -17 21 4  o 24.54959 2.705498  86.19984       18.24941 37.29797      10.2   93.82454       22.83532 72.72214       30.36012 25.49185 3.282323 21.94614 5.055625 3.545715       6.027686 0.06 
1 1 1 -17 21 5  o 48.42285 1.488093  329.0789       20.10831 16.87539      140.1  376.0390       32.07100 298.6593       25.81217 51.62107 2.228944 46.03848 2.011604 5.582596       3.002456 0.06 
1 1 1 -17 21 6  o 22.25480 1.492047  69.76264       9.223605 16.90799      101.2  106.6520       22.59431 62.38570       10.10385 27.25838 3.017257 21.00714 1.737020 6.251245       3.481534 0.03 
1 1 1 -17 21 7  o 69.30730 1.388440  673.3754       26.88543 48.39057      -87.9  685.9374       43.40815 665.5574       34.24441 69.72385 2.231201 68.80325 1.782937 0.9205933      2.856067 0.24 
1 1 1 -17 21 8  o 71.87139 1.254838  723.7889       25.19732 23.27857      105.5  766.3882       46.89687 706.5002       29.87602 73.66496 2.281371 70.96028 1.506943 2.704674       2.734141 0.13 
1 1 1 -17 21 9  o 45.52290 1.254326  290.6620       15.93812 28.67397      76.3   320.2810       35.14412 282.9930       17.88283 47.46219 2.660949 44.89115 1.427635 2.571041       3.019734 0.10 
1 1 1 -17 21 10 o 36.89373 1.370944  191.2156       14.10676 15.73758      137.5  203.7671       50.05413 190.1327       14.70275 36.89341 4.983324 36.77935 1.433560 0.1140594      5.185423 0.05 
1 1 1 -17 21 11 o 18.73904 1.691284  49.79578       8.759511 39.90772      -127.7 69.45786       29.23627 47.85672       9.181286 21.25233 5.006742 18.34655 1.814932 2.905773       5.325546 0.07 
1 1 1 -17 21 12 o 31.12683 1.427336  136.3855       12.37982 11.91720      -59.6  58.95306       47.37851 142.0596       12.82539 19.77475 6.935935 31.76540 1.448941 -11.99064      7.085664 0.04 
1 1 1 -17 21 13 o 14.29052 2.041790  29.45185       7.920640 26.04247      33.7   27.58313       31.29997 29.57971       8.187118 14.80667 5.569827 14.30697 2.111590 0.4997044      5.956658 0.04 
1 1 1 -17 21 14 o 19.87161 2.227402  56.76655       12.15381 8.578996      -99.4  49.91776       32.85710 57.85218       13.08166 17.88490 5.774604 20.02230 2.385353 -2.137400      6.247876 0.02 
1 1 1 -17 21 15 o 5.734906 2.477113  -0.5959594     7.254169 4.877149      31.0   -62.07148      31.19486 2.918475       7.458640 7.936865 3.914921 6.550258 2.643164 1.386608       4.723655 0.00 
1 1 1 -17 21 16 f 27.25697 1.486875  105.1144       11.28015 9.699684      -136.7 106.0385       35.41373 105.0101       11.89997 25.76128 5.100853 27.22339 1.571238 -1.462107      5.337368 0.03 
1 1 1 -17 21 17 o 19.06823 2.162518  52.63509       11.31757 11.21994      -84.4  14.20046       32.95630 57.77375       12.05041 13.03009 5.437670 19.97753 2.195105 -6.947433      5.864021 0.03 
1 1 1 -17 21 18 o 58.78518 1.453622  489.0192       23.87428 7.587345      104.4  0.000000       0.000000 489.0192       23.87428 ?        ?        58.78518 1.453622 ?              ?        0.06 
1 1 1 -17 21 19 o 28.05380 1.518848  112.1215       11.86026 9.579573      118.0  57.06243       37.98517 118.0691       12.48441 17.65475 6.208999 28.77555 1.558684 -11.12079      6.401653 0.04 
1 1 1 -17 21 20 o 19.53156 1.923053  55.51774       10.35799 8.036606      72.4   0.000000       0.000000 55.51774       10.35799 ?        ?        19.53156 1.923053 ?              ?        0.03 
1 1 1 -17 21 21 o 19.83190 1.409773  56.39233       7.760389 28.54013      -72.6  64.51732       11.22917 48.96387       10.73706 20.98872 1.936752 18.16008 2.158373 2.828640       2.899928 0.10 
1 1 1 -17 21 22 o 19.22889 1.532896  53.51686       8.167140 12.85231      141.7  66.11517       11.42241 40.33913       11.68213 21.16490 1.953698 16.10055 2.691957 5.064358       3.326194 0.05 
1 1 1 -17 21 23 o 14.66494 1.853649  32.02624       7.425468 7.072072      98.7   46.25547       9.833105 13.14489       11.32704 17.55174 2.043374 9.257408 3.374470 8.294336       3.944924 0.02 
1 1 1 -17 21 24 o 5.230984 2.230870  0.8999590      5.745269 4.195574      -125.4 -1.581657      6.350409 12.09098       13.48557 4.971548 2.224847 9.076457 3.590106 -4.104909      4.223600 0.00 
1 1 1 -17 21 25 o 7.071683 2.897721  5.520735       9.128453 8.835563      -27.5  4.760954       9.648486 12.00450       28.18569 7.029644 2.938530 9.959800 4.548622 -2.930155      5.415249 0.01 
1 1 1 -17 22 1  o 43.43946 1.924052  266.1877       23.29342 4.587819      -164.4 256.2844       54.58641 268.3925       25.75620 41.59838 4.783728 43.57376 2.122041 -1.975380      5.233270 0.01 
1 1 1 -17 22 2  o 42.98517 1.531518  259.7204       18.36357 28.59284      127.9  266.1834       27.55730 254.5581       24.62878 43.35548 2.283049 42.44392 2.083269 0.9115562      3.090683 0.09 
1 1 1 -17 22 3  o 30.07635 1.726803  127.5694       14.44939 14.00542      139.3  140.8332       22.92138 118.8226       18.61365 31.41706 2.635618 28.91091 2.323968 2.506142       3.513874 0.03 
1 1 1 -17 22 4  o 61.97744 1.461703  539.0381       25.31066 22.80364      22.6   517.0263       38.03683 556.5300       33.90738 60.46944 2.255378 62.83941 1.933607 -2.369972      2.970786 0.11 
1 1 1 -17 22 5  o 47.63182 1.891622  319.9008       25.12337 24.89756      -56.6  330.5509       31.58158 301.5448       41.46151 48.29980 2.347363 45.82536 3.259665 2.474442       4.016905 0.09 
1 1 1 -17 22 6  o 33.40954 1.442793  156.9462       13.43570 14.09162      -149.4 131.9522       25.35831 166.7010       15.84209 30.27822 3.038669 34.39973 1.653179 -4.121504      3.459264 0.04 
1 1 1 -17 22 7  o 36.00457 1.312916  182.0638       13.18493 15.20857      -116.9 163.7846       28.48582 187.0477       14.87416 33.74382 3.054558 36.47137 1.462686 -2.727558      3.386705 0.05 
1 1 1 -17 22 8  o 49.12730 1.258225  338.6964       17.25578 19.12041      65.8   324.2885       35.56277 343.1331       19.73460 47.68660 2.680029 49.41531 1.430914 -1.728706      3.038103 0.08 
1 1 1 -17 22 9  o 27.12213 1.427416  103.5973       10.77838 18.36637      -60.0  106.8053       28.76658 103.0733       11.62525 26.85043 3.952817 27.03448 1.545564 -0.1840477     4.244235 0.04 
1 1 1 -17 22 10 o 19.19506 1.707512  52.30016       9.061756 41.17190      -28.2  88.72559       39.13452 50.23648       9.314917 23.60016 5.940361 18.79353 1.795840 4.806631       6.205879 0.08 
1 1 1 -17 22 11 o 54.74445 1.316966  420.9290       20.14306 16.11315      170.7  449.7391       59.65297 417.2213       21.40001 55.33429 3.883228 54.46413 1.407527 0.8701553      4.130446 0.09 
1 1 1 -17 22 12 o 23.40332 1.491597  77.40298       9.702279 2.498635      59.0   160.0778       33.90488 70.02902       10.12572 32.88111 3.758085 22.22809 1.642065 10.65302       4.101168 0.01 
1 1 1 -17 22 13 o 31.14365 1.376531  136.7293       11.94791 9.095408      11.0   98.27672       33.09743 142.4911       12.81183 25.06713 4.901546 31.77945 1.446754 -6.712326      5.110602 0.03 
1 1 1 -17 22 14 o 20.87852 1.635453  61.95559       9.463921 18.43386      166.5  50.70747       32.69817 62.98400       9.887105 17.76171 5.762732 21.03858 1.696435 -3.276869      6.007243 0.05 
1 1 1 -17 22 15 o 26.92263 1.826206  103.3440       13.65526 39.08787      -27.3  81.36623       34.06768 107.5509       14.90499 22.15253 5.523619 27.42663 1.958009 -5.274094      5.860389 0.13 
1 1 1 -17 22 16 o 20.23394 2.707538  60.44416       14.92234 15.85472      158.1  90.87202       34.48485 53.43396       16.55228 23.30899 5.401192 18.77703 3.274133 4.531960       6.316076 0.04 
1 1 1 -17 22 17 o 23.62272 1.585501  79.59049       10.40364 6.382975      53.3   86.70512       32.19675 78.76104       10.99337 22.62648 5.202013 23.46674 1.688024 -0.8402596     5.469037 0.02 
1 1 1 -17 22 18 o 15.65809 2.082753  35.95120       8.885691 27.39909      8.0    42.33849       35.63785 35.52780       9.175472 15.72981 5.937550 15.53219 2.173835 0.1976290      6.322979 0.06 
1 1 1 -17 22 19 o 10.55598 2.793618  17.28787       8.366161 13.51040      -174.6 0.000000       0.000000 17.28787       8.366161 ?        ?        10.55598 2.793618 ?              ?        0.02 
1 1 1 -17 22 20 o 4.601219 2.184839  -8.417656      7.598892 10.82363      -62.4  -25.76212      36.08936 -7.613024      7.773155 9.697956 4.647787 4.766738 2.247330 4.931218       5.162598 0.01 
1 1 1 -17 22 21 o 14.16311 1.808402  29.61839       6.992886 2.657799      -177.5 54.97471       9.824439 3.579808       9.955737 19.33998 1.840353 7.166227 2.989490 12.17375       3.510548 0.01 
1 1 1 -17 22 22 o 9.481915 2.215275  13.97876       5.762217 4.787705      63.8   12.03879       6.937820 18.29305       10.34617 8.729733 2.629120 10.49236 3.221011 -1.762630      4.157786 0.01 
1 1 1 -17 22 23 o 3.593987 1.683762  -3.798286      4.244610 11.23660      -54.3  -0.4525676     4.683825 -19.16962      10.03949 4.480193 1.961985 4.481225 2.212377 -0.1032352E-02 2.957025 0.01 
1 1 1 -17 22 24 o 17.31730 2.093646  46.35140       9.924253 6.715716      -117.2 68.77348       12.68835 11.01944       15.92763 21.03574 2.190993 8.933431 3.757583 12.10231       4.349699 0.03 
1 1 1 -17 22 25 o 5.115267 2.404387  -6.098714      8.778910 5.008158      -151.0 -12.93041      11.11635 5.223196       14.31060 5.178239 2.506073 7.788233 3.419499 -2.609993      4.239502 0.00 
1 1 1 -17 23 1  o 30.73753 1.729108  133.4462       14.78929 3.268206      -82.7  129.2135       22.19119 136.8282       19.83672 30.01618 2.674119 30.99505 2.307242 -0.9788742     3.531894 0.01 
1 1 1 -17 23 2  o 42.77356 2.158112  259.3524       25.70719 27.33108      -103.9 357.3086       56.98423 234.3226       28.80490 49.30143 4.176242 40.53170 2.556696 8.769726       4.896702 0.10 
1 1 1 -17 23 3  o 18.91590 2.249674  51.33614       11.65669 27.41844      55.5   69.87360       19.82399 41.53947       14.41137 21.81038 3.361063 16.75959 3.194310 5.050791       4.636848 0.04 
1 1 1 -17 23 4  o 36.87801 1.377554  191.2181       14.16847 15.19622      173.5  184.2552       26.57167 193.9842       16.74803 35.88100 2.669727 37.09861 1.619732 -1.217606      3.122655 0.05 
1 1 1 -17 23 5  o 54.71468 1.289369  420.1223       19.71025 30.65024      -107.7 398.5586       42.14391 426.1595       22.29935 52.74520 2.870656 55.05420 1.451008 -2.309002      3.216534 0.15 
1 1 1 -17 23 6  o 18.73829 1.631679  49.78693       8.457217 18.43877      44.4   48.16912       22.74845 50.04639       9.110195 17.72121 4.566236 18.76522 1.758126 -1.044006      4.893007 0.03 
1 1 1 -17 23 7  o 55.68022 1.821710  437.8281       28.30127 6.008461      -54.9  494.6000       39.28856 376.5968       40.80243 58.95720 2.390120 51.22620 2.862289 7.730999       3.728991 0.03 
1 1 1 -17 23 8  o 23.49976 1.518133  78.02026       9.914121 7.561430      153.2  34.16940       27.81282 84.40309       10.61116 15.40248 5.319531 24.43803 1.562306 -9.035550      5.544206 0.02 
1 1 1 -17 23 9  o 12.81805 2.196086  23.94565       7.581911 23.11654      29.5   42.14752       38.14015 23.19675       7.736312 17.10601 6.198426 12.59222 2.283025 4.513793       6.605504 0.03 
1 1 1 -17 23 10 o 12.77405 2.257840  23.86192       7.763438 26.16218      -135.3 -3.316897      29.80907 25.83956       8.040928 11.16380 4.917200 13.30895 2.242081 -2.145146      5.404237 0.04 
1 1 1 -17 23 11 o 19.03686 1.664629  51.55247       8.764694 10.90205      47.5   42.55882       30.64760 52.35355       9.146709 16.61906 5.587044 19.17249 1.726017 -2.553425      5.847580 0.02 
1 1 1 -17 23 12 o 34.50266 1.326419  167.8037       12.76247 4.681119      -6.2   173.6191       33.89234 166.8428       13.77652 34.14984 3.606658 34.37670 1.437554 -0.2268600     3.882595 0.02 
1 1 1 -17 23 13 o 24.69161 1.505441  86.40256       10.33606 18.63053      111.6  135.3419       40.70810 83.03009       10.68626 29.00304 5.215460 24.18302 1.590457 4.820015       5.452575 0.05 
1 1 1 -17 23 14 o 28.97096 1.741544  119.5796       14.03131 8.512594      -106.0 170.0280       35.84259 110.4492       15.24827 33.35665 3.920750 27.75972 1.979030 5.596926       4.391906 0.03 
1 1 1 -17 23 15 o 8.914106 2.733235  11.71170       7.452677 16.27998      -39.4  43.79336       32.84579 9.970383       7.652261 16.25842 5.768648 8.403132 2.791137 7.855290       6.408412 0.02 
1 1 1 -17 23 16 o 22.18427 1.968821  71.16905       12.07628 19.87967      109.4  60.87504       31.90041 72.89106       13.04731 18.48916 5.652109 22.39743 2.109885 -3.908274      6.033072 0.06 
1 1 1 -17 23 17 o 15.37212 2.808559  36.07832       11.61790 14.23911      -112.0 56.33674       36.59236 33.80727       12.25181 17.27457 6.092515 14.75431 3.072124 2.520262       6.823246 0.04 
1 1 1 -17 23 18 o 13.69952 2.452147  28.47151       9.040977 2.444674      107.6  90.11968       43.63216 25.70586       9.241549 20.45460 6.658376 12.92185 2.648862 7.532750       7.165922 0.01 
1 1 1 -17 23 19 o 7.403911 2.816215  6.644273       8.053833 2.929229      56.9   27.11802       39.13916 5.739021       8.229959 13.33642 5.757131 7.225688 2.820631 6.110732       6.410968 0.00 
1 1 1 -17 23 20 o 8.452041 2.930366  10.63474       8.443390 3.266934      -175.7 -17.74130      37.28640 12.16845       8.668570 9.986086 4.769154 8.892448 2.971137 1.093637       5.618940 0.00 
1 1 1 -17 23 21 o 8.831305 2.205597  12.15064       5.425467 14.87651      179.3  16.65541       6.649765 3.181229       9.383224 10.29946 2.361398 6.867198 2.886023 3.432261       3.728985 0.03 
1 1 1 -17 23 22 o 4.393049 1.930510  -0.5907486     4.570338 16.50184      -4.4   0.5536489      5.025487 -6.063904      10.99028 4.862088 2.080337 5.920792 2.752358 -1.058704      3.450113 0.01 
1 1 1 -17 23 23 o 6.363051 2.502659  4.830977       6.520175 8.399515      -88.7  5.614836       7.428150 2.199738       13.60949 6.754409 2.666723 7.419592 3.292611 -0.6651826     4.237062 0.01 
1 1 1 -17 23 24 f 8.901633 3.028443  13.78483       9.005716 8.872232      92.8   9.569127       11.03112 22.20976       15.59436 8.042238 3.225144 10.50722 3.935876 -2.464985      5.088484 0.02 
1 1 1 -17 23 25 o 6.768632 3.350043  -26.08678      23.53907 8.970801      171.9  0.000000       0.000000 -26.08678      23.53907 ?        ?        6.768632 3.350043 ?              ?        0.01 
1 1 1 -17 24 1  o 6.788840 2.897017  0.2168665      9.699137 7.825655      32.9   -23.65904      16.25320 13.42189       12.08728 6.376761 3.072268 10.05717 3.504997 -3.680408      4.660884 0.00 
1 1 1 -17 24 2  o 12.95763 3.097187  25.13976       11.05980 24.18383      47.3   15.87164       18.79512 30.04874       13.67871 11.54215 4.321492 14.11054 3.489444 -2.568388      5.554413 0.03 
1 1 1 -17 24 3  o 25.72252 1.491841  93.42848       10.67528 12.93935      -22.4  84.45523       23.22279 95.83270       12.02063 23.84196 3.598187 26.01922 1.662262 -2.177267      3.963592 0.03 
1 1 1 -17 24 4  o 22.31740 1.587319  70.52086       9.832739 19.61868      160.5  120.5606       47.44097 68.27477       10.05099 27.10597 6.372442 21.94516 1.651419 5.160814       6.582948 0.04 
1 1 1 -17 24 5  o 32.48559 1.348443  148.6097       12.21206 30.61013      -51.2  174.5456       29.12643 143.0779       13.45151 34.67319 3.037288 31.84034 1.516466 2.832855       3.394818 0.10 
1 1 1 -17 24 6  o 10.19632 2.329211  15.37989       6.489542 17.44479      103.2  50.48313       24.59457 12.75302       6.727977 17.95215 4.807692 9.294504 2.525589 8.657642       5.430699 0.02 
1 1 1 -17 24 7  o 6.769776 2.375341  5.821462       5.557114 12.59620      -169.4 4.077252       32.32900 5.874567       5.641077 12.22603 5.254591 6.808223 2.392873 5.417804       5.773783 0.01 
1 1 1 -17 24 8  o 41.37075 2.041524  243.6241       23.52422 6.560267      -68.8  233.9637       34.42948 252.0830       32.21716 40.05821 3.100412 41.75880 2.777175 -1.700592      4.162362 0.03 
1 1 1 -17 24 9  o 24.49278 1.503807  84.91675       10.24099 6.508246      -159.3 71.98753       30.55713 86.55271       10.86961 21.13339 5.209096 24.71114 1.582704 -3.577745      5.444230 0.02 
1 1 1 -17 24 10 o 36.76358 1.436926  190.8719       14.73079 27.32574      -116.9 0.000000       0.000000 190.8719       14.73079 ?        ?        36.76358 1.436926 ?              ?        0.11 
1 1 1 -17 24 11 f 13.28461 2.146624  25.81386       7.695806 27.06150      72.1   10.78096       29.47983 26.91326       7.972248 12.25129 5.129930 13.56230 2.177642 -1.311012      5.572998 0.04 
1 1 1 -17 24 12 o 19.80904 1.654097  56.01777       9.071028 8.166219      -10.3  97.42648       31.08815 52.16423       9.483719 24.66248 4.682986 19.07247 1.801089 5.590014       5.017398 0.02 
1 1 1 -17 24 13 o 35.03497 1.466659  174.0684       14.32453 18.82271      133.6  0.000000       0.000000 174.0684       14.32453 ?        ?        35.03497 1.466659 ?              ?        0.09 
1 1 1 -17 24 14 o 27.57240 1.474205  108.1128       11.31519 8.959269      3.8    66.87840       42.54919 111.2508       11.73785 18.87295 6.576190 27.95932 1.508209 -9.086365      6.746923 0.03 
1 1 1 -17 24 15 o 28.70293 1.486051  117.4240       11.87653 25.82679      -78.5  195.5553       44.48658 111.4281       12.32382 34.25797 4.777689 27.91980 1.586402 6.338167       5.034181 0.12 
1 1 1 -17 24 16 o 15.95634 2.146498  37.65525       9.326685 17.97673      160.1  0.000000       0.000000 37.65525       9.326685 ?        ?        15.95634 2.146498 ?              ?        0.05 
1 1 1 -17 24 17 o 9.766922 2.824320  14.88300       8.141976 9.079178      -90.9  -59.23952      37.78552 18.49217       8.337844 8.611093 4.258771 10.86727 2.745597 -2.256174      5.067093 0.01 
1 1 1 -17 24 18 o 16.76029 2.090289  41.87268       9.575937 12.71614      -43.1  40.56245       37.47506 41.96420       9.904759 14.36926 5.877683 16.73982 2.168708 -2.370560      6.265018 0.04 
1 1 1 -17 24 19 o 11.08742 3.743973  20.71349       13.76216 9.588665      112.9  -3.078469      35.63650 24.88365       14.91958 10.51118 4.909533 11.96746 3.893378 -1.456275      6.265932 0.02 
1 1 1 -17 24 20 o 12.05386 2.758087  23.54540       9.086834 7.582275      -164.6 3.622739       35.41506 24.94941       9.401573 10.57884 4.925497 12.40289 2.781822 -1.824052      5.656771 0.02 
1 1 1 -17 24 21 o 9.807116 2.311836  15.31159       6.230334 3.688764      45.6   17.69430       7.312573 9.001146       11.90047 10.44668 2.532118 8.292687 3.341373 2.153990       4.192421 0.01 
1 1 1 -17 24 22 f 8.969760 2.609283  13.36923       6.930569 14.28417      -21.7  12.14421       8.104030 16.70444       13.37179 8.547918 2.872987 9.690647 3.641554 -1.142729      4.638423 0.03 
1 1 1 -17 24 23 o 5.394187 2.439116  -1.685405      7.858531 14.74116      177.9  5.483913       9.501227 -17.21140      13.98204 7.038891 2.927133 5.612889 2.737801 1.426002       4.007950 0.02 
1 1 1 -17 24 24 o 9.993646 4.425864  22.55379       24.46632 6.570831      141.3  0.000000       0.000000 22.55379       24.46632 ?        ?        9.993646 4.425864 ?              ?        0.02 
1 1 1 -17 25 1  o 15.16083 1.818597  33.02651       7.549622 27.83690      133.4  38.44807       18.61017 31.95853       8.259810 15.70684 4.171121 14.85621 2.044122 0.8506374      4.645071 0.04 
1 1 1 -17 25 2  o 30.55256 1.351590  131.7077       11.50873 5.257720      8.7    136.4436       24.16556 130.3185       13.08832 30.58271 2.861423 30.34353 1.548982 0.2391796      3.253780 0.02 
1 1 1 -17 25 3  o 37.14771 1.288538  194.4247       13.35310 19.74040      -123.0 203.0873       26.97904 191.6142       15.36737 37.49091 2.591615 36.82328 1.496830 0.6676292      2.992820 0.08 
1 1 1 -17 25 4  o 40.00052 1.290335  225.4193       14.40159 15.98348      52.6   247.6930       30.97406 219.2760       16.26685 41.35907 2.695186 39.39852 1.480424 1.960552       3.075009 0.07 
1 1 1 -17 25 5  o 28.64551 1.541525  116.1991       12.29179 17.91899      -167.0 0.000000       0.000000 116.1991       12.29179 ?        ?        28.64551 1.541525 ?              ?        0.06 
1 1 1 -17 25 6  o 27.47569 1.430225  106.7560       10.94123 4.677749      -142.2 117.2171       29.27894 105.0581       11.79579 27.78900 3.876488 27.22505 1.557267 0.5639572      4.177588 0.01 
1 1 1 -17 25 7  o 21.45971 1.623605  65.52717       9.662307 9.190798      -174.2 31.22921       28.80629 69.87519       10.25649 14.67310 5.376177 22.15272 1.669431 -7.479618      5.629412 0.02 
1 1 1 -17 25 8  o 7.196884 2.552653  6.603355       6.431065 4.527874      81.2   -6.513930      29.65650 7.250629       6.587825 10.64606 4.782676 7.428830 2.587674 3.217226       5.437835 0.00 
1 1 1 -17 25 9  o 12.65770 2.171153  23.56601       7.401841 26.00126      -13.6  26.22105       29.83294 23.39185       7.640752 13.96081 5.392245 12.58668 2.255623 1.374124       5.845010 0.04 
1 1 1 -17 25 10 o 40.58692 2.067087  236.6185       23.36270 22.88328      150.7  186.4797       36.16829 272.5171       30.60410 34.92073 3.766612 43.26466 2.543050 -8.343933      4.544719 0.12 
1 1 1 -17 25 11 o 23.96354 1.782342  82.31056       11.84764 9.859139      -46.5  93.75172       31.89115 80.47870       12.76091 23.75837 4.964657 23.63525 1.949788 0.1231136      5.333807 0.03 
1 1 1 -17 25 12 o 21.14888 1.616746  64.01268       9.480588 21.21011      -151.5 31.29041       30.53702 67.50311       9.973416 14.31129 5.473989 21.70806 1.656938 -7.396765      5.719265 0.06 
1 1 1 -17 25 13 o 29.37720 1.391035  122.7187       11.38476 14.40135      7.2    123.8557       29.28492 122.5163       12.35675 27.97127 3.849286 29.30538 1.514333 -1.334110      4.136449 0.07 
1 1 1 -17 25 14 o 22.67165 1.564919  73.74169       9.851742 6.656512      -123.0 61.63858       25.93236 75.78310       10.65022 18.69129 4.905089 22.94209 1.673055 -4.250803      5.182568 0.03 
1 1 1 -17 25 15 o 7.769908 2.751513  8.315199       7.469550 23.08158      -166.6 33.99302       33.74626 6.992344       7.659540 14.05814 5.639825 7.444096 2.764325 6.614040       6.280853 0.03 
1 1 1 -17 25 16 o 5.477661 2.436189  -1.781014      7.491829 19.74481      20.9   -3.053642      37.61297 -1.728439      7.645016 11.05875 5.123892 5.544127 2.463639 5.514623       5.685401 0.02 
1 1 1 -17 25 17 o 8.452641 2.934473  10.59929       8.468377 4.901026      -155.0 -5.958326      34.55965 11.65696       8.734664 10.35119 4.834797 8.765036 2.982511 1.586153       5.680725 0.01 
1 1 1 -17 25 18 o 22.27504 1.781654  73.00399       10.99562 7.971683      1.9    86.79678       35.61287 71.55058       11.56044 19.44959 5.976886 21.97457 1.901667 -2.524982      6.272121 0.03 
1 1 1 -17 25 19 o 5.787530 2.567103  -0.9187983     8.262755 3.865161      123.4  -0.7921518     33.45905 -0.9270235     8.526851 10.02423 4.706180 5.871469 2.605881 4.152760       5.379475 0.00 
1 1 1 -17 25 20 o 8.063023 3.168318  9.027184       10.44146 4.824873      24.5   39.13016       31.45022 5.298083       11.06932 12.69589 5.306102 7.468504 3.136417 5.227390       6.163751 0.01 
1 1 1 -17 25 21 o 16.01494 3.335892  45.72831       14.44085 1.249421      119.5  0.000000       0.000000 45.72831       14.44085 ?        ?        16.01494 3.335892 ?              ?        0.00 
1 1 1 -17 25 22 o 9.157676 3.661355  14.89297       14.17264 3.581935      -85.4  0.000000       0.000000 14.89297       14.17264 ?        ?        9.157676 3.661355 ?              ?        0.01 
1 1 1 -17 25 23 o 7.950973 3.724368  1.316943       20.75289 11.80016      120.8  0.000000       0.000000 1.316943       20.75289 ?        ?        7.950973 3.724368 ?              ?        0.02 
1 1 1 -17 25 24 f 11.34578 4.797931  40.86801       26.19366 6.113411      -37.3  0.000000       0.000000 40.86801       26.19366 ?        ?        11.34578 4.797931 ?              ?        0.02 
1 1 1 -17 26 1  o 8.191808 3.543191  0.2004903      14.88217 15.47389      -51.7  -5.146013      17.00199 17.72029       30.77722 8.088795 3.628559 13.00123 5.323327 -4.912431      6.442379 0.01 
1 1 1 -17 26 2  o 26.42666 1.395291  98.93256       10.26541 12.70677      -3.6   115.4328       22.12220 94.40466       11.58862 27.95404 2.873389 25.75106 1.618934 2.202980       3.298078 0.04 
1 1 1 -17 26 3  f 17.86088 1.726196  45.73796       8.506756 3.329364      129.5  10.37620       21.53615 52.27521       9.259744 10.89349 4.455809 19.09724 1.755084 -8.203744      4.789003 0.01 
1 1 1 -17 26 4  o 17.68864 1.729430  44.87835       8.437823 15.74384      13.6   43.06419       28.03175 45.05910       8.848192 16.18406 5.340849 17.70151 1.814760 -1.517450      5.640747 0.03 
1 1 1 -17 26 5  o 17.24564 1.702103  42.65746       8.094358 23.04209      -148.9 21.16746       24.68606 45.24625       8.568040 12.73970 4.909199 17.75300 1.750161 -5.013305      5.211842 0.05 
1 1 1 -17 26 6  o 6.936853 2.432360  6.277875       5.826477 19.42774      72.1   36.03642       32.29045 5.276376       5.923708 15.23293 5.672104 6.646221 2.437503 8.586705       6.173669 0.02 
1 1 1 -17 26 7  o 10.32642 2.477306  16.07703       7.055502 1.372613      -89.3  -17.67637      41.41771 17.08579       7.160157 11.51596 5.349854 10.65192 2.456144 0.8640423      5.886729 0.00 
1 1 1 -17 26 8  o 12.55057 2.220789  23.35538       7.502325 10.20021      -102.5 5.630334       27.56858 24.77302       7.796570 11.17282 4.827493 12.92880 2.239499 -1.755978      5.321658 0.02 
1 1 1 -17 26 9  o 13.12775 2.163457  25.48526       7.658870 11.71232      53.2   6.949407       26.81487 27.13171       7.991785 11.12938 4.784432 13.54682 2.185912 -2.417441      5.260133 0.02 
1 1 1 -17 26 10 o 3.780170 1.897907  -25.17401      8.798559 7.095656      -164.0 10.83353       25.37695 -30.09394      9.380421 11.26523 4.740962 3.734977 1.885911 7.530252       5.102292 0.00 
1 1 1 -17 26 11 o 7.067565 3.097338  -0.8776275     11.69225 23.62067      -109.1 36.33460       26.35403 -9.997384      13.04655 14.57871 5.167761 6.383878 2.978064 8.194835       5.964447 0.02 
1 1 1 -17 26 12 o 7.246297 2.644611  6.722434       6.960187 15.47815      66.4   -36.82450      25.59017 10.20125       7.232859 7.571624 3.695539 8.322719 2.711061 -0.7510943     4.583324 0.02 
1 1 1 -17 26 13 o 17.84945 1.806782  46.45691       8.886394 9.909544      27.2   66.38187       37.02234 45.23879       9.154002 17.87100 6.138778 17.57574 1.894043 0.2952614      6.424328 0.03 
1 1 1 -17 26 14 o 18.12580 1.818249  48.06623       9.083702 6.393832      -68.0  45.46684       27.30459 48.38973       9.632365 15.37704 5.272247 18.13608 1.930625 -2.759040      5.614615 0.02 
1 1 1 -17 26 15 o 29.55387 1.524231  125.9542       12.54314 11.40657      169.3  111.5849       41.62339 127.3894       13.15464 22.39214 6.357725 29.68010 1.592192 -7.287956      6.554063 0.06 
1 1 1 -17 26 16 f 8.367931 2.859975  10.59559       8.033197 13.49367      78.2   65.63708       33.47982 7.233160       8.274930 17.01616 5.837949 7.514395 2.855464 9.501766       6.498871 0.02 
1 1 1 -17 26 17 o 4.601283 2.180593  -7.532017      7.497518 6.455966      174.2  18.95015       30.54245 -9.230155      7.734168 11.36255 4.991989 4.505550 2.157248 6.857001       5.438169 0.00 
1 1 1 -17 26 18 f 8.027712 3.174820  8.506027       10.54471 14.83083      -91.2  36.53294       31.84270 5.054040       11.17524 12.67516 5.321065 7.500141 3.150650 5.175021       6.183877 0.02 
1 1 1 -17 26 19 o 7.929512 2.909543  9.672679       8.441799 11.54019      16.6   -12.16874      28.68420 11.74382       8.832988 8.520321 4.099010 8.492008 2.993480 0.2831268E-01  5.075707 0.02 
1 1 1 -17 26 20 o 11.25282 3.314302  23.21001       11.12177 9.137989      139.5  40.12322       27.01419 19.75819       12.20403 12.45642 5.028892 10.28057 3.524763 2.175849       6.141149 0.02 
1 1 1 -17 26 21 o 7.112791 3.162601  2.719868       12.61746 11.24307      -63.3  0.000000       0.000000 2.719868       12.61746 ?        ?        7.112791 3.162601 ?              ?        0.02 
1 1 1 -17 26 22 o 8.490246 3.832747  9.460753       19.31059 1.017084      -164.9 0.000000       0.000000 9.460753       19.31059 ?        ?        8.490246 3.832747 ?              ?        0.00 
1 1 1 -17 26 23 o 7.712882 3.653185  0.7806935      20.98734 6.079799      127.7  0.000000       0.000000 0.7806935      20.98734 ?        ?        7.712882 3.653185 ?              ?        0.01 
1 1 1 -17 26 24 o 7.293808 3.566941  -8.055199      24.18364 4.752670      12.1   0.000000       0.000000 -8.055199      24.18364 ?        ?        7.293808 3.566941 ?              ?        0.01 
1 1 1 -17 27 1  o 14.32291 1.890880  29.88568       7.382033 11.95779      7.3    27.74710       18.50594 30.29037       8.050251 13.18975 4.338896 14.36614 2.064921 -1.176393      4.805197 0.02 
1 1 1 -17 27 2  o 11.07672 2.276343  18.39887       6.808976 13.99475      -178.3 56.12667       24.38749 15.20926       7.090962 18.22117 4.744565 10.00634 2.534140 8.214828       5.378919 0.02 
1 1 1 -17 27 3  o 15.02225 3.991243  36.60278       17.03449 9.696586      80.9   39.46541       21.30506 31.52948       28.36258 15.36279 4.602810 14.15036 5.306450 1.212428       7.024548 0.02 
1 1 1 -17 27 4  o 4.046287 1.850930  -2.998729      4.691954 3.008914      -24.9  -1.952670      19.95374 -3.059953      4.827307 8.980502 3.985996 4.107203 1.878282 4.873299       4.406372 0.00 
1 1 1 -17 27 5  o 8.304584 2.482649  10.27510       6.203402 19.49924      49.0   -15.68945      22.27640 12.45786       6.458891 8.253431 3.863658 9.072459 2.478424 -0.8190279     4.590255 0.02 
1 1 1 -17 27 6  o 19.97430 1.699976  57.44201       9.396864 9.291431      109.6  22.52272       25.21150 63.07567       10.12655 12.63453 4.935432 20.91955 1.748580 -8.285020      5.236032 0.03 
1 1 1 -17 27 7  o 11.23864 2.339736  19.08333       7.107518 20.17131      -125.1 1.085340       24.04404 20.80661       7.440008 9.974157 4.403740 11.74342 2.349705 -1.769267      4.991396 0.03 
1 1 1 -17 27 8  o 9.072099 2.563257  12.53846       6.782572 8.517394      37.7   -1.488596      25.89154 13.57197       7.028000 9.994162 4.480966 9.418139 2.590326 0.5760231      5.175794 0.01 
1 1 1 -17 27 9  o 23.30002 1.608368  78.06183       10.40590 15.17633      -105.6 62.65791       39.18154 79.23077       10.79351 17.56815 6.293188 23.45391 1.657846 -5.885763      6.507893 0.06 
1 1 1 -17 27 10 o 29.66978 1.398280  125.6910       11.55834 19.39009      71.9   111.4505       27.50591 128.7448       12.73751 26.14893 3.882674 29.96713 1.526376 -3.818201      4.171927 0.10 
1 1 1 -17 27 11 o 19.75228 1.603877  56.37193       8.775043 7.464122      111.7  59.01386       23.74867 55.95420       9.443326 18.18291 4.655326 19.62129 1.740651 -1.438381      4.970104 0.03 
1 1 1 -17 27 12 o 6.236670 2.529419  3.126214       6.869693 3.861657      74.3   -5.643222      29.92005 3.614239       7.058256 9.957917 4.598361 6.409658 2.576571 3.548259       5.271019 0.00 
1 1 1 -17 27 13 o 17.18291 2.933739  46.72062       13.57889 11.85555      -77.8  -1.059227      22.49375 74.11623       17.03256 9.116722 4.124066 21.76564 2.870830 -12.64892      5.024897 0.04 
1 1 1 -17 27 14 o 13.09328 2.393611  26.53401       8.433585 9.579021      158.2  47.99126       35.34341 25.23850       8.684449 14.67138 5.809204 12.68879 2.538404 1.982596       6.339586 0.02 
1 1 1 -17 27 15 o 7.072755 2.770941  5.862172       7.966306 22.37842      58.5   10.38697       33.20819 5.585883       8.205917 10.89827 4.961822 7.061167 2.798116 3.837106       5.696414 0.03 
1 1 1 -17 27 16 o 7.710721 2.842182  8.579356       8.070468 17.52752      -127.4 60.51902       33.75356 5.429986       8.311544 15.35029 5.781920 6.997788 2.801815 8.352497       6.425011 0.03 
1 1 1 -17 27 17 o 6.298842 2.679631  2.373410       8.253253 10.71605      -38.5  -3.792704      32.80854 2.789972       8.527478 9.469930 4.508957 6.449857 2.733011 3.020072       5.272575 0.01 
1 1 1 -17 27 18 o 6.252406 2.682634  2.184305       8.399427 3.996837      -164.9 24.78817       29.54804 0.1972166      8.760845 10.98301 4.863933 6.011991 2.656131 4.971015       5.541920 0.00 
1 1 1 -17 27 19 o 9.352553 3.271552  15.75307       10.53642 3.024693      -152.1 20.72046       26.98661 14.85967       11.44477 10.28145 4.594813 9.138002 3.381678 1.143452       5.705091 0.01 
1 1 1 -17 27 20 o 8.476906 3.345443  12.35453       11.68625 6.925638      40.0   0.000000       0.000000 12.35453       11.68625 ?        ?        8.476906 3.345443 ?              ?        0.01 
1 1 1 -17 27 21 o 8.362853 3.456931  12.03825       13.14155 2.251637      -158.0 0.000000       0.000000 12.03825       13.14155 ?        ?        8.362853 3.456931 ?              ?        0.00 
1 1 1 -17 27 22 o 6.693964 3.245754  -10.22273      18.87387 3.548677      -119.5 0.000000       0.000000 -10.22273      18.87387 ?        ?        6.693964 3.245754 ?              ?        0.00 
1 1 1 -17 27 23 o 7.534674 3.615542  0.1830467      21.99183 9.598324      33.5   0.000000       0.000000 0.1830467      21.99183 ?        ?        7.534674 3.615542 ?              ?        0.02 
1 1 1 -17 28 1  o 28.23881 2.870647  120.9811       22.33390 18.44674      -159.3 120.9811       22.33390 0.000000       0.000000 28.23881 2.870647 ?        ?        ?              ?        0.07 
1 1 1 -17 28 2  o 20.27721 1.625476  59.20877       9.131657 15.84912      -1.3   75.37692       20.71738 55.31020       10.17320 21.81297 3.519197 19.49104 1.891921 2.321934       3.995511 0.04 
1 1 1 -17 28 3  o 24.08262 1.499294  83.04887       10.03788 4.014250      50.4   84.31579       21.86576 82.71057       11.29881 23.09114 3.498769 23.95060 1.699558 -0.8594685     3.889715 0.01 
1 1 1 -17 28 4  f 14.85149 4.560197  38.23639       20.73638 7.467979      -90.4  38.23639       20.73638 0.000000       0.000000 14.85149 4.560197 ?        ?        ?              ?        0.02 
1 1 1 -17 28 5  o 22.10170 1.589625  70.28684       9.750359 17.50713      -178.4 48.36919       22.06363 75.60601       10.86930 16.61150 4.597772 22.87376 1.713248 -6.262264      4.906600 0.06 
1 1 1 -17 28 6  o 6.739635 2.559814  5.224205       6.648116 9.729036      -55.0  15.13648       20.84275 4.101520       7.014510 10.95658 4.419440 6.548964 2.589594 4.407615       5.122251 0.01 
1 1 1 -17 28 7  o 10.65711 2.392269  17.42753       6.947837 3.004118      -61.8  6.495686       20.76990 18.80493       7.372567 9.812600 4.214444 11.05828 2.450732 -1.245678      4.875205 0.01 
1 1 1 -17 28 8  o 6.515030 2.515145  4.630412       6.488259 15.58311      99.7   31.39181       20.56623 1.672495       6.837435 13.38163 4.576033 5.906935 2.471776 7.474699       5.200938 0.02 
1 1 1 -17 28 9  o 10.38575 2.532274  16.80782       7.280523 25.08088      -47.4  11.54914       21.40158 17.49603       7.742289 10.38573 4.361281 10.56608 2.632428 -0.1803465     5.094159 0.04 
1 1 1 -17 28 10 o 23.84862 1.631713  82.49092       10.80671 9.421606      148.3  0.000000       0.000000 82.49092       10.80671 ?        ?        23.84862 1.631713 ?              ?        0.04 
1 1 1 -17 28 11 o 14.72177 1.966634  32.35843       7.886838 8.946681      170.2  20.02245       20.24104 34.56658       8.563670 11.21846 4.410357 15.16996 2.074841 -3.951509      4.874034 0.02 
1 1 1 -17 28 12 o 18.84460 1.732748  52.22603       9.020847 7.354514      -38.1  -14.47963      21.97770 65.74104       9.892570 7.837395 3.719810 21.18584 1.685170 -13.34844      4.083722 0.03 
1 1 1 -17 28 13 o 22.81948 1.657385  76.37817       10.49468 5.808802      -16.8  138.2637       36.45519 70.78600       10.95860 26.16872 5.169594 21.86469 1.810117 4.304035       5.477337 0.03 
1 1 1 -17 28 14 o 8.957933 2.869714  13.05544       8.125446 8.463785      178.9  20.96873       30.91701 12.46830       8.421494 11.31380 4.994490 8.792834 2.928278 2.520962       5.789624 0.02 
1 1 1 -17 28 15 o 10.77224 4.815210  18.47272       29.65497 2.640258      -42.0  18.47272       29.65497 0.000000       0.000000 10.77224 4.815210 ?        ?        ?              ?        0.01 
1 1 1 -17 28 16 f 14.43517 2.404882  33.33389       9.357925 5.353722      -24.5  47.95307       26.32177 31.21877       10.01203 13.87024 5.129262 13.73585 2.705192 0.1343946      5.798913 0.02 
1 1 1 -17 28 17 o 10.21376 2.896041  18.15437       8.642491 4.725252      124.5  -14.71630      24.46162 22.84274       9.238297 7.686389 3.719348 11.48968 2.882954 -3.803288      4.705844 0.01 
1 1 1 -17 28 18 o 7.859401 3.221454  8.877029       11.28628 9.295544      149.8  0.000000       0.000000 8.877029       11.28628 ?        ?        7.859401 3.221454 ?              ?        0.02 
1 1 1 -17 28 19 o 6.884505 3.025350  3.484593       11.22401 4.771755      -82.2  0.000000       0.000000 3.484593       11.22401 ?        ?        6.884505 3.025350 ?              ?        0.01 
1 1 1 -17 28 20 o 7.474117 3.191871  7.498641       11.78993 4.261499      20.0   0.000000       0.000000 7.498641       11.78993 ?        ?        7.474117 3.191871 ?              ?        0.01 
1 1 1 -17 28 21 o 9.747619 4.062360  24.02428       18.35741 6.409240      179.6  0.000000       0.000000 24.02428       18.35741 ?        ?        9.747619 4.062360 ?              ?        0.02 
1 1 1 -17 28 22 o 7.728010 3.618681  6.082458       19.56342 6.094448      -60.1  0.000000       0.000000 6.082458       19.56342 ?        ?        7.728010 3.618681 ?              ?        0.01 
1 1 1 -17 29 1  o 5.002829 2.232377  -1.856151      6.344601 10.16196      -41.0  -16.41594      16.62249 0.6267166      6.864286 6.701400 3.195985 5.685031 2.431858 1.016368       4.016000 0.01 
1 1 1 -17 29 2  o 19.72617 1.867843  57.05624       10.17161 7.380526      -152.7 11.73714       33.03811 61.80172       10.69090 11.62202 5.145234 20.52731 1.885144 -8.905292      5.479708 0.02 
1 1 1 -17 29 3  o 25.94089 1.495015  96.83872       10.78941 6.022475      58.2   92.33812       21.32270 98.38766       12.50902 24.08232 3.252120 26.02011 1.730528 -1.937788      3.683886 0.02 
1 1 1 -17 29 4  o 6.526694 2.544832  4.543052       6.692972 7.046037      167.8  24.14586       18.78141 1.691493       7.163253 11.98180 4.348512 6.002980 2.522146 5.978815       5.027005 0.01 
1 1 1 -17 29 5  o 9.931042 2.617252  15.50368       7.362863 25.12117      -90.3  35.70204       19.15834 12.00341       7.975359 14.07121 4.393855 8.829035 2.844501 5.242174       5.234228 0.04 
1 1 1 -17 29 6  o 10.32522 3.837898  16.41774       14.77090 24.65839      42.7   25.39310       19.20817 3.429857       23.10623 12.11905 4.397738 9.622031 4.278959 2.497016       6.135926 0.04 
1 1 1 -17 29 7  o 6.805953 2.612592  5.450278       6.972815 7.437885      137.4  22.93574       24.89254 3.961455       7.263606 11.88097 4.816244 6.511968 2.615140 5.368998       5.480434 0.01 
1 1 1 -17 29 8  o 7.645902 2.698382  8.411373       7.178919 9.753276      -1.8   35.00517       25.82409 6.184075       7.473502 13.38024 5.053518 7.091700 2.709136 6.288537       5.733887 0.01 
1 1 1 -17 29 9  o 6.737921 2.614830  5.260114       7.040161 13.13413      -138.1 9.811110       20.42690 4.646656       7.499660 9.757380 4.184919 6.700578 2.668577 3.056802       4.963351 0.02 
1 1 1 -17 29 10 o 3.127391 1.571647  -17.48278      6.105896 3.685884      -59.6  -29.46485      19.61411 -16.19701      6.425154 6.427581 3.157458 3.351905 1.673844 3.075676       3.573695 0.00 
1 1 1 -17 29 11 o 13.94498 2.109791  29.76638       7.963300 6.429714      14.5   41.54572       20.68277 27.71630       8.628489 14.35842 4.576190 13.27414 2.415537 1.084279       5.174585 0.02 
1 1 1 -17 29 12 o 7.100181 2.735588  6.530461       7.664465 17.73868      107.7  33.68746       26.72317 4.096298       8.000588 12.45035 5.010445 6.613234 2.711667 5.837114       5.697165 0.02 
1 1 1 -17 29 13 o 12.86771 2.605997  26.94432       9.047232 9.662817      -19.9  2.293574       25.75514 30.41433       9.663049 9.198516 4.254270 13.67869 2.623897 -4.480177      4.998365 0.03 
1 1 1 -17 29 14 o 16.26053 2.196881  41.31079       9.725414 2.429598      -31.0  37.79336       25.88249 41.88906       10.49445 12.55220 4.970885 16.22821 2.385768 -3.676014      5.513763 0.01 
1 1 1 -17 29 15 o 25.14842 1.629563  94.27969       11.38802 3.845172      -29.3  104.9582       28.17795 92.19503       12.45008 22.11205 4.705718 24.67994 1.818349 -2.567898      5.044816 0.02 
1 1 1 -17 29 16 o 10.14182 3.617554  20.09025       12.93294 9.264992      102.7  37.31593       24.91174 13.73471       15.13186 11.91933 4.823066 8.985488 3.711432 2.933840       6.085778 0.02 
1 1 1 -17 29 17 o 6.053494 2.768690  -1.742163      10.49320 8.352505      -137.7 0.000000       0.000000 -1.742163      10.49320 ?        ?        6.053494 2.768690 ?              ?        0.01 
1 1 1 -17 29 18 o 9.655096 3.467454  18.72484       11.90323 7.231961      153.4  0.000000       0.000000 18.72484       11.90323 ?        ?        9.655096 3.467454 ?              ?        0.02 
1 1 1 -17 29 19 o 8.452622 3.405112  13.63400       12.35605 3.493763      -162.0 0.000000       0.000000 13.63400       12.35605 ?        ?        8.452622 3.405112 ?              ?        0.01 
1 1 1 -17 29 20 o 7.033353 3.232337  2.771004       14.53547 8.169803      -30.8  0.000000       0.000000 2.771004       14.53547 ?        ?        7.033353 3.232337 ?              ?        0.01 
1 1 1 -17 30 1  o 21.78155 2.179165  71.33863       13.08355 28.97498      118.5  60.95504       18.55176 81.61362       18.45448 18.99737 3.627531 22.64192 2.990311 -3.644552      4.701164 0.10 
1 1 1 -17 30 2  o 18.64066 1.958488  51.70876       10.04766 11.50444      -107.8 14.90486       18.03719 68.26764       12.09866 10.23089 4.116695 21.38136 2.050407 -11.15048      4.599060 0.03 
1 1 1 -17 30 3  o 5.654465 2.504925  -1.158964      7.842931 4.431362      -103.2 -23.89846      16.34686 5.640679       8.938958 6.033056 2.946561 7.272176 2.907682 -1.239120      4.139666 0.00 
1 1 1 -17 30 4  o 8.041090 2.943516  9.228191       8.632141 10.24212      -54.3  -25.26560      26.11955 13.45757       9.146049 7.907311 3.830332 9.197311 3.051316 -1.290000      4.897139 0.01 
1 1 1 -17 30 5  o 21.59620 1.835994  69.01681       10.97303 8.322282      83.7   41.98234       18.88058 82.80579       13.48412 14.95655 4.293487 23.48994 2.075958 -8.533393      4.769029 0.03 
1 1 1 -17 30 6  o 18.91808 1.863987  53.24228       9.724300 11.44764      72.6   42.00299       19.47583 56.97475       11.22343 14.79175 4.393378 19.41919 2.102110 -4.627439      4.870384 0.04 
1 1 1 -17 30 7  o 10.72460 2.909342  19.02098       8.936673 8.516676      -164.4 26.94615       23.98396 17.74326       9.630161 11.91662 4.763450 10.29817 3.096649 1.618446       5.681522 0.02 
1 1 1 -17 30 8  o 14.17322 3.672394  35.95284       14.65889 5.405390      -115.0 26.83681       18.87568 49.80550       23.26837 11.85145 4.350347 15.38817 4.847621 -3.536717      6.513444 0.01 
1 1 1 -17 30 9  o 4.783550 2.228372  -5.122549      7.263666 12.97744      -131.3 4.316897       18.20397 -6.910025      7.921601 8.583870 3.808734 4.810658 2.268236 3.773212       4.432984 0.01 
1 1 1 -17 30 10 o 7.845526 2.833929  9.335517       7.964575 11.26144      69.1   -5.505123      17.64979 13.13028       8.924949 7.475676 3.479489 8.925484 3.015032 -1.449808      4.604048 0.02 
1 1 1 -17 30 11 o 8.857430 2.960985  13.07003       8.609265 12.24305      92.2   12.44374       24.12703 13.16141       9.215961 9.835305 4.373210 8.888121 3.062441 0.9471846      5.338868 0.02 
1 1 1 -17 30 12 o 7.399040 2.985275  6.907872       9.512998 8.217065      -98.4  -1.551839      24.19013 8.455544       10.34665 8.559467 4.013110 7.833011 3.129493 0.7264562      5.089084 0.01 
1 1 1 -17 30 13 o 15.95740 2.243546  40.42008       9.726645 2.443857      85.6   48.16314       25.52160 39.10431       10.52066 13.58428 5.045655 15.45850 2.522865 -1.874217      5.641230 0.01 
1 1 1 -17 30 14 o 9.040392 2.961042  14.42892       8.622539 3.802551      91.8   30.40274       23.63285 11.97598       9.260944 11.16790 4.627913 8.382154 3.051863 2.785742       5.543595 0.01 
1 1 1 -17 30 15 o 11.27347 3.000447  23.04705       9.616354 1.391587      -72.2  0.000000       0.000000 23.04705       9.616354 ?        ?        11.27347 3.000447 ?              ?        0.00 
1 1 1 -17 30 16 o 6.104927 2.799734  -1.601920      10.82660 2.211226      -176.3 0.000000       0.000000 -1.601920      10.82660 ?        ?        6.104927 2.799734 ?              ?        0.00 
1 1 1 -17 30 17 o 6.948757 3.023677  5.024967       10.97231 2.483905      -39.6  0.000000       0.000000 5.024967       10.97231 ?        ?        6.948757 3.023677 ?              ?        0.00 
1 1 1 -17 30 18 o 8.039365 3.487131  10.93506       14.49776 6.068413      81.4   0.000000       0.000000 10.93506       14.49776 ?        ?        8.039365 3.487131 ?              ?        0.01 
1 1 1 -17 30 19 o 9.354045 3.803946  20.94963       15.58569 5.160173      -124.5 0.000000       0.000000 20.94963       15.58569 ?        ?        9.354045 3.803946 ?              ?        0.01 
1 1 1 -17 31 1  o 10.02550 3.171665  16.85036       9.950825 11.25376      129.7  -16.86878      16.40084 36.49418       12.51817 6.427326 3.093983 14.77261 3.130410 -8.345280      4.401386 0.02 
1 1 1 -17 31 2  o 6.802114 2.809753  4.052663       8.673184 2.387671      178.6  -4.603540      16.29074 7.476835       10.24602 7.392296 3.406238 7.813223 3.116688 -0.4209270     4.616947 0.00 
1 1 1 -17 31 3  o 8.761765 3.034689  12.26116       9.054267 12.27944      -61.1  13.17107       16.99051 11.90028       10.70020 9.597681 3.945294 8.790296 3.266685 0.8073854      5.122165 0.02 
1 1 1 -17 31 4  o 10.37306 2.949198  18.05992       8.950480 12.56403      84.9   -1.000034      16.87140 25.52528       10.55883 7.814646 3.549582 12.25999 3.085422 -4.445340      4.703122 0.02 
1 1 1 -17 31 5  o 13.88815 2.898284  32.00970       10.88188 8.744464      -177.6 0.000000       0.000000 32.00970       10.88188 ?        ?        13.88815 2.898284 ?              ?        0.02 
1 1 1 -17 31 6  o 8.096455 2.954710  10.03033       8.687955 2.831592      -79.4  11.96056       17.78744 9.425575       9.956377 9.374507 3.958521 8.095290 3.118176 1.279217       5.039137 0.00 
1 1 1 -17 31 7  o 11.15122 2.901723  21.09144       9.125916 4.145734      -116.7 2.198141       17.93644 27.69066       10.60056 8.201942 3.699027 12.72652 3.025876 -4.524574      4.778988 0.01 
1 1 1 -17 31 8  o 14.21923 2.485605  32.57672       9.515282 3.004776      -61.8  16.95791       18.78137 37.97009       11.03655 9.964814 4.127160 15.20249 2.697178 -5.237672      4.930336 0.01 
1 1 1 -17 31 9  o 10.33130 3.744187  20.07491       13.91738 4.853678      111.1  19.90345       17.63993 20.35761       22.65082 10.26463 4.091135 10.41148 4.434546 -0.1468515     6.033456 0.01 
1 1 1 -17 31 10 o 16.07272 2.711236  42.97813       11.74223 0.9637827     -87.9  42.79683       26.80705 43.02117       13.06199 12.78557 5.060287 15.71999 3.084249 -2.934422      5.926137 0.00 
1 1 1 -17 31 11 o 4.578721 2.183203  -7.661074      7.748405 2.375608      -32.9  0.7841311      24.26157 -8.620296      8.176611 8.541702 4.009312 4.630567 2.217371 3.911135       4.581628 0.00 
1 1 1 -17 31 12 o 5.106182 2.373010  -4.277890      8.160681 7.799441      -18.5  23.96699       24.49725 -7.803570      8.655038 10.39063 4.519718 4.860794 2.314811 5.529832       5.078012 0.01 
1 1 1 -17 31 13 o 8.239575 3.000931  11.73752       8.955445 10.11221      -120.0 17.91699       25.02643 10.83004       9.590498 9.651432 4.359513 8.047710 3.070264 1.603722       5.332155 0.02 
1 1 1 -17 31 14 o 5.894547 2.632516  0.4346681      8.842608 1.967760      54.1   0.000000       0.000000 0.4346681      8.842608 ?        ?        5.894547 2.632516 ?              ?        0.00 
1 1 1 -17 31 15 o 8.199305 3.323052  12.00906       11.84720 6.037949      -86.6  0.000000       0.000000 12.00906       11.84720 ?        ?        8.199305 3.323052 ?              ?        0.01 
1 1 1 -17 31 16 o 5.352872 2.559719  -7.793264      10.81521 5.390496      97.8   0.000000       0.000000 -7.793264      10.81521 ?        ?        5.352872 2.559719 ?              ?        0.01 
1 1 1 -17 31 17 o 10.51805 3.570164  24.56085       12.51491 1.698412      151.4  0.000000       0.000000 24.56085       12.51491 ?        ?        10.51805 3.570164 ?              ?        0.01 
1 1 1 -17 32 1  o 13.75162 2.671209  30.88239       9.892977 18.71366      -18.7  25.27393       18.04081 33.29411       11.83033 11.35208 4.237206 13.93588 3.116675 -2.583795      5.259998 0.05 
1 1 1 -17 32 2  o 10.66327 3.863388  21.13101       14.81625 4.033242      -58.8  23.78420       17.67619 14.86335       27.16797 11.07293 4.181206 10.28060 4.601189 0.7923212      6.217188 0.01 
1 1 1 -17 32 3  o 10.54459 3.158741  19.47470       10.03438 8.779266      138.8  -0.6441485     23.86780 23.79413       11.05921 8.705377 4.049951 11.56930 3.274545 -2.863921      5.208143 0.02 
1 1 1 -17 32 4  o 13.96168 2.645628  31.96698       9.942303 4.077496      -135.9 -22.96737      17.94351 56.30466       11.94332 6.241687 3.056635 18.92521 2.306354 -12.68352      3.829137 0.01 
1 1 1 -17 32 5  o 8.565439 3.046282  12.10895       9.164369 9.071889      109.9  14.37874       18.33437 11.35297       10.58102 9.542429 4.023616 8.473636 3.226805 1.068793       5.157689 0.01 
1 1 1 -17 32 6  o 8.035379 2.985747  10.15302       8.938336 13.86224      -61.4  -4.723475      17.90368 15.09193       10.31592 7.425430 3.472052 9.289883 3.237978 -1.864452      4.747593 0.02 
1 1 1 -17 32 7  o 8.170774 3.068570  10.68670       9.491779 4.567533      153.4  5.055029       24.80214 11.65304       10.27390 8.992581 4.164554 8.442758 3.187761 0.5498238      5.244552 0.01 
1 1 1 -17 32 8  o 9.502272 3.103358  16.15001       9.474453 8.266949      56.8   46.08154       24.75932 11.01524       10.25498 13.29275 4.963415 8.254780 3.168462 5.037967       5.888517 0.02 
1 1 1 -17 32 9  o 7.354311 3.031817  6.896043       10.07144 11.07388      -169.9 -32.99996      25.81382 14.05955       10.93832 6.911129 3.435599 8.888157 3.302875 -1.977028      4.765745 0.02 
1 1 1 -17 32 10 o 4.653781 2.243769  -9.874929      8.706511 3.984601      -82.8  14.08609       25.35613 -13.07759      9.270129 9.381989 4.295879 4.559479 2.225133 4.822510       4.837953 0.00 
1 1 1 -17 32 11 o 7.930644 3.482977  7.618598       14.85604 8.919518      12.5   17.09581       24.92790 2.398608       18.50036 9.462183 4.304467 7.786151 3.602670 1.676032       5.613169 0.02 
1 1 1 -17 32 12 o 6.461189 2.793976  3.473133       9.249407 4.370937      -152.0 0.000000       0.000000 3.473133       9.249407 ?        ?        6.461189 2.793976 ?              ?        0.01 
1 1 1 -17 32 13 o 8.500832 3.138553  13.52783       9.848214 5.271704      -30.0  0.000000       0.000000 13.52783       9.848214 ?        ?        8.500832 3.138553 ?              ?        0.01 
1 1 1 -17 32 14 o 5.226890 2.532421  -11.21147      11.43166 5.428205      117.2  0.000000       0.000000 -11.21147      11.43166 ?        ?        5.226890 2.532421 ?              ?        0.01 
1 1 1 -17 33 2  o 6.882020 2.893696  4.385100       9.440573 8.913749      131.9  -0.9658722     18.10375 6.383673       11.06400 7.778867 3.586672 7.535357 3.148085 0.2435102      4.772279 0.01 
1 1 1 -17 33 3  o 9.464967 3.779056  15.80641       15.07773 1.690056      18.1   29.07044       18.40551 -11.25589      26.29011 11.60270 4.289433 8.106919 3.906231 3.495777       5.801541 0.00 
1 1 1 -17 33 4  o 5.315277 2.482846  -5.322010      9.117135 3.530868      105.4  -14.13293      18.59148 -2.532204      10.46141 6.781926 3.272061 6.038460 2.762825 0.7434659      4.282474 0.00 
1 1 1 -17 33 5  o 7.655633 2.973938  8.839406       9.113660 3.136532      154.2  26.57424       17.84758 2.583888       10.59980 11.05449 4.195237 6.749309 2.953702 4.305181       5.130728 0.01 
1 1 1 -17 33 6  o 6.202389 2.751966  0.7801135      9.502924 8.013204      -4.6   2.451767       18.15740 0.1495008      11.15223 7.912070 3.627472 6.497119 2.924637 1.414951       4.659620 0.01 
1 1 1 -17 33 7  o 6.552624 2.883223  2.193839       10.22448 1.927420      -170.1 -24.97914      25.44313 7.427062       11.16572 7.126770 3.519135 7.557012 3.160216 -0.4302416     4.729828 0.00 
1 1 1 -17 33 8  f 11.26300 3.093566  23.47064       10.03167 4.593253      152.4  37.44961       27.20918 21.27155       10.79193 11.38914 4.855937 10.51719 3.299751 0.8719454      5.870987 0.01 
1 1 1 -17 33 9  o 5.169987 2.427392  -5.244586      8.904268 4.747733      -131.6 -44.32460      24.04867 0.9641755      9.585531 6.130738 3.085985 6.166982 2.748406 -0.3624392E-01 4.132437 0.01 
1 1 1 -17 33 10 o 8.456090 3.220332  13.09458       10.53904 3.898284      21.5   0.000000       0.000000 13.09458       10.53904 ?        ?        8.456090 3.220332 ?              ?        0.01 
1 1 1 -16 0  1  o 257.8065 4.023234  9304.213       289.6286 94.23009      180.0  9304.213       289.6286 9304.213       289.6286 257.8065 4.023234 257.8065 4.023234 0.000000       0.000000 0.59 
1 1 1 -16 0  2  o 110.2401 2.206951  1700.407       67.91259 58.63242      0.0    1700.407       67.91259 1700.407       67.91259 110.2401 2.206951 110.2401 2.206951 0.000000       0.000000 0.18 
1 1 1 -16 0  3  o 99.08093 2.100613  1373.716       58.09063 193.3465      0.0    1373.716       58.09063 1373.716       58.09063 99.08093 2.100613 99.08093 2.100613 0.000000       0.000000 0.44 
1 1 1 -16 0  4  o 157.7598 3.881330  3487.149       170.8415 62.77585      180.0  3487.149       170.8415 3487.149       170.8415 157.7598 3.881330 157.7598 3.881330 0.000000       0.000000 0.25 
1 1 1 -16 0  5  o 116.6372 2.241293  1903.305       72.97680 169.8144      180.0  1903.305       72.97680 1903.305       72.97680 116.6372 2.241293 116.6372 2.241293 0.000000       0.000000 0.47 
1 1 1 -16 0  6  o 22.21894 2.373768  71.32517       14.31221 177.6361      0.0    71.32517       14.31221 71.32517       14.31221 22.21894 2.373768 22.21894 2.373768 0.000000       0.000000 0.11 
1 1 1 -16 0  7  o 139.7229 2.480725  2731.224       96.77164 36.05223      180.0  2731.224       96.77164 2731.224       96.77164 139.7229 2.480725 139.7229 2.480725 0.000000       0.000000 0.14 
1 1 1 -16 0  8  o 109.2683 3.011563  1673.106       91.78052 55.84916      0.0    1673.106       91.78052 1673.106       91.78052 109.2683 3.011563 109.2683 3.011563 0.000000       0.000000 0.18 
1 1 1 -16 0  9  o 29.16724 1.962664  120.4952       15.82502 160.9565      0.0    120.4952       15.82502 120.4952       15.82502 29.16724 1.962664 29.16724 1.962664 0.000000       0.000000 0.16 
1 1 1 -16 0  10 f 19.59587 2.378386  56.00184       12.51118 40.58890      180.0  56.00184       12.51118 56.00184       12.51118 19.59587 2.378386 19.59587 2.378386 0.000000       0.000000 0.03 
1 1 1 -16 0  11 o 128.8251 2.342903  2322.309       84.26393 0.3577254     180.0  2322.309       84.26393 2322.309       84.26393 128.8251 2.342903 128.8251 2.342903 0.000000       0.000000 0.00 
1 1 1 -16 0  12 o 140.9064 2.480400  2778.632       97.57977 74.59570      0.0    2778.632       97.57977 2778.632       97.57977 140.9064 2.480400 140.9064 2.480400 0.000000       0.000000 0.40 
1 1 1 -16 0  13 o 62.11351 1.758577  540.5153       30.46284 25.31662      180.0  540.5153       30.46284 540.5153       30.46284 62.11351 1.758577 62.11351 1.758577 0.000000       0.000000 0.07 
1 1 1 -16 0  14 o 16.71018 2.834899  42.26245       12.09188 23.08414      0.0    42.26245       12.09188 42.26245       12.09188 16.71018 2.834899 16.71018 2.834899 0.000000       0.000000 0.02 
1 1 1 -16 0  15 f 35.73404 2.649541  181.5380       26.11043 35.91557      0.0    181.5380       26.11043 181.5380       26.11043 35.73404 2.649541 35.73404 2.649541 0.000000       0.000000 0.06 
1 1 1 -16 0  16 o 29.02412 1.941618  119.3439       15.58050 27.95249      0.0    119.3439       15.58050 119.3439       15.58050 29.02412 1.941618 29.02412 1.941618 0.000000       0.000000 0.04 
1 1 1 -16 0  17 o 100.0848 2.056872  1402.485       57.46087 12.38564      0.0    1402.485       57.46087 1402.485       57.46087 100.0848 2.056872 100.0848 2.056872 0.000000       0.000000 0.06 
1 1 1 -16 0  18 o 125.6080 1.881189  2207.542       65.98438 84.25816      180.0  2207.542       65.98438 2207.542       65.98438 125.6080 1.881189 125.6080 1.881189 0.000000       0.000000 0.46 
1 1 1 -16 0  19 o 64.65460 2.798674  588.5757       50.33877 11.86828      180.0  588.5757       50.33877 588.5757       50.33877 64.65460 2.798674 64.65460 2.798674 0.000000       0.000000 0.04 
1 1 1 -16 0  20 o 154.6591 2.183684  3348.815       94.31506 40.82120      180.0  3348.815       94.31506 3348.815       94.31506 154.6591 2.183684 154.6591 2.183684 0.000000       0.000000 0.30 
1 1 1 -16 0  21 o 7.211397 3.530967  10.73754       8.426044 44.86562      0.0    10.73754       8.426044 10.73754       8.426044 7.211397 3.530967 7.211397 3.530967 0.000000       0.000000 0.02 
1 1 1 -16 0  22 o 37.44545 1.667226  197.2954       17.36339 4.053319      0.0    197.2954       17.36339 197.2954       17.36339 37.44545 1.667226 37.44545 1.667226 0.000000       0.000000 0.01 
1 1 1 -16 0  23 o 29.95628 1.862460  127.0456       15.44820 14.50953      180.0  127.0456       15.44820 127.0456       15.44820 29.95628 1.862460 29.95628 1.862460 0.000000       0.000000 0.02 
1 1 1 -16 0  24 o 33.86583 1.812976  161.9579       17.04095 54.27281      180.0  161.9579       17.04095 161.9579       17.04095 33.86583 1.812976 33.86583 1.812976 0.000000       0.000000 0.12 
1 1 1 -16 0  25 o 6.019424 3.617426  5.220427       10.96703 9.224993      0.0    5.220427       10.96703 5.220427       10.96703 6.019424 3.617426 6.019424 3.617426 0.000000       0.000000 0.00 
1 1 1 -16 0  26 o 66.72099 1.852428  626.1017       34.47124 16.01161      180.0  626.1017       34.47124 626.1017       34.47124 66.72099 1.852428 66.72099 1.852428 0.000000       0.000000 0.09 
1 1 1 -16 0  27 o 30.04552 2.085857  128.8498       17.31237 10.20618      0.0    128.8498       17.31237 128.8498       17.31237 30.04552 2.085857 30.04552 2.085857 0.000000       0.000000 0.03 
1 1 1 -16 0  29 o 12.55560 4.397177  29.87975       13.96613 12.16730      180.0  29.87975       13.96613 29.87975       13.96613 12.55560 4.397177 12.55560 4.397177 0.000000       0.000000 0.02 
1 1 1 -16 0  30 f 22.89438 2.524612  77.62041       15.64833 0.4873476     180.0  77.62041       15.64833 77.62041       15.64833 22.89438 2.524612 22.89438 2.524612 0.000000       0.000000 0.00 
1 1 1 -16 0  31 o 15.12368 3.902819  39.66464       14.25104 23.74385      0.0    39.66464       14.25104 39.66464       14.25104 15.12368 3.902819 15.12368 3.902819 0.000000       0.000000 0.05 
1 1 1 -16 0  32 f 6.562436 3.843343  8.729702       11.80932 37.21270      180.0  8.729702       11.80932 8.729702       11.80932 6.562436 3.843343 6.562436 3.843343 0.000000       0.000000 0.04 
1 1 1 -16 0  33 o 8.298741 4.208685  16.48298       12.17023 20.02463      0.0    16.48298       12.17023 16.48298       12.17023 8.298741 4.208685 8.298741 4.208685 0.000000       0.000000 0.03 
1 1 1 -16 0  34 o 5.348271 3.482563  1.858456       12.58847 6.789709      0.0    1.858456       12.58847 1.858456       12.58847 5.348271 3.482563 5.348271 3.482563 0.000000       0.000000 0.01 
1 1 1 -16 0  35 o 6.426948 4.054882  8.007456       15.45684 22.69905      180.0  8.007456       15.45684 8.007456       15.45684 6.426948 4.054882 6.426948 4.054882 0.000000       0.000000 0.03 
1 1 1 -16 0  36 o 4.998465 3.368953  -1.106973      13.56681 12.62534      0.0    -1.106973      13.56681 -1.106973      13.56681 4.998465 3.368953 4.998465 3.368953 0.000000       0.000000 0.01 
1 1 1 -16 1  1  o 89.86946 2.041207  1129.052       51.25191 68.89540      149.7  1129.052       51.25191 0.000000       0.000000 89.86946 2.041207 ?        ?        ?              ?        0.17 
1 1 1 -16 1  2  o 83.41115 1.634452  972.3425       38.08965 92.36271      -14.2  981.8874       46.30800 952.3774       66.97391 83.81102 1.977625 82.45995 2.911614 1.351067       3.519730 0.21 
1 1 1 -16 1  3  o 200.0229 2.293289  5593.775       128.1591 75.46052      -29.8  5571.258       180.7449 5616.543       181.7479 199.5364 3.242151 200.3452 3.246981 -0.8088074     4.588510 0.35 
1 1 1 -16 1  4  o 317.0426 3.410266  14067.36       302.0763 24.72043      66.1   14075.44       428.1174 14059.34       426.2893 316.8403 4.836282 316.6633 4.818322 0.1770020      6.826848 0.20 
1 1 1 -16 1  5  o 177.1169 2.405970  4386.356       119.0587 75.67031      -79.7  4405.724       208.6800 4377.009       144.9681 177.3379 4.211806 176.8882 2.933341 0.4496613      5.132621 0.33 
1 1 1 -16 1  6  f 257.3125 2.822459  9261.389       202.9081 54.38926      21.6   9375.965       290.5787 9152.354       283.4644 258.7238 4.019912 255.6286 3.968973 3.095230       5.649110 0.35 
1 1 1 -16 1  7  o 212.5550 2.764681  6319.802       164.1826 121.5973      74.9   6191.312       278.4735 6388.263       203.2695 210.1108 4.743782 213.6294 3.405652 -3.518677      5.839686 0.58 
1 1 1 -16 1  8  o 163.9726 1.954188  3758.692       89.52584 67.27325      15.8   3805.050       128.0453 3714.358       125.2193 164.9199 2.778943 162.9451 2.750549 1.974838       3.909993 0.31 
1 1 1 -16 1  9  o 21.86189 1.571937  67.14508       9.537285 71.91765      -74.1  62.19390       13.53161 72.03259       13.44433 20.95702 2.351567 22.59456 2.155833 -1.637537      3.190216 0.05 
1 1 1 -16 1  10 o 101.5458 1.676689  1441.410       47.56911 40.08556      154.4  1425.542       57.97205 1474.113       83.22522 100.9687 2.055043 102.5833 2.906736 -1.614540      3.559819 0.15 
1 1 1 -16 1  11 o 92.38344 1.388435  1192.853       35.83691 49.54870      -114.7 1181.143       50.52512 1204.708       50.83843 91.90565 1.967680 92.81827 1.960414 -0.9126205     2.777587 0.17 
1 1 1 -16 1  12 o 57.10059 1.221243  455.6699       19.48290 52.26886      105.1  467.1649       27.75235 444.4995       27.35785 57.77841 1.721107 56.35701 1.739576 1.421398       2.447107 0.12 
1 1 1 -16 1  13 o 169.0624 2.304747  3999.556       108.8632 89.88033      14.9   3943.315       131.6491 4121.176       193.5966 167.8007 2.808105 171.3120 4.044819 -3.511276      4.924024 0.54 
1 1 1 -16 1  14 o 198.0184 2.259256  5487.338       124.9919 111.3307      -156.9 5571.958       179.2257 5407.209       174.4033 199.3579 3.217778 196.3971 3.178402 2.960815       4.522868 0.68 
1 1 1 -16 1  15 o 157.5097 1.894781  3470.519       83.38293 46.58006      107.5  3444.174       117.1081 3497.608       118.7516 156.8038 2.673126 158.0127 2.689903 -1.208969      3.792253 0.31 
1 1 1 -16 1  16 o 86.69171 1.567539  1050.972       37.96703 55.27365      38.3   1073.645       66.77357 1040.141       46.15388 87.48580 2.735206 86.22150 1.915940 1.264305       3.339488 0.21 
1 1 1 -16 1  17 o 43.86057 1.263494  269.1637       15.46697 52.61904      -131.3 278.7082       22.18407 260.1354       21.57581 44.59768 1.784002 43.08269 1.796418 1.514992       2.531754 0.11 
1 1 1 -16 1  18 o 144.6870 1.790641  2929.344       72.38504 39.11332      96.9   2776.733       140.0907 2984.928       84.54560 140.4719 3.572411 146.0116 2.072492 -5.539719      4.130054 0.26 
1 1 1 -16 1  19 o 57.63939 1.107194  464.4469       17.83011 54.49796      138.4  439.0180       22.99009 502.8274       28.24447 56.00448 1.470561 59.92110 1.688792 -3.916622      2.239323 0.15 
1 1 1 -16 1  20 o 52.37047 1.331926  383.8458       19.47264 24.25684      -43.0  379.3039       21.68501 402.7599       44.25180 52.04715 1.492797 53.45311 2.974840 -1.405968      3.328380 0.06 
1 1 1 -16 1  21 o 132.3590 1.410590  2451.181       52.16331 62.11816      17.6   2546.323       76.07541 2366.757       71.66234 134.7913 2.020094 129.9613 1.973632 4.830032       2.824181 0.38 
1 1 1 -16 1  22 o 44.11026 1.149529  272.3354       14.15468 43.67950      -167.4 270.9576       19.95422 273.7309       20.08188 43.95556 1.627649 44.18002 1.629718 -0.2244606     2.303307 0.10 
1 1 1 -16 1  23 o 71.95755 1.194763  724.4852       24.01978 27.38424      86.0   728.6740       33.86934 720.2467       34.06974 72.10872 1.681156 71.68784 1.701032 0.4208832      2.391609 0.11 
1 1 1 -16 1  24 o 30.70626 1.338924  132.3010       11.45905 25.25920      -47.8  117.3078       16.02908 147.9732       16.38797 28.82757 2.002618 32.41980 1.816538 -3.592228      2.703754 0.05 
1 1 1 -16 1  25 o 22.57618 1.572776  71.87794       9.858344 36.30324      -122.4 70.51769       13.69553 73.34064       14.20186 22.25363 2.232898 22.69178 2.270555 -0.4381504     3.184533 0.06 
1 1 1 -16 1  26 o 11.10249 3.114613  18.16394       10.05147 26.55487      103.9  2.902774       17.43776 25.75773       12.30059 9.381217 3.937925 13.13822 3.343277 -3.757008      5.165729 0.02 
1 1 1 -16 1  27 o 11.87962 3.427122  21.02098       12.00160 23.40942      10.7   0.000000       0.000000 21.02098       12.00160 ?        ?        11.87962 3.427122 ?              ?        0.03 
1 1 1 -16 1  28 o 32.60142 1.445744  150.1592       13.13582 3.168625      -101.6 154.6317       18.61456 145.7228       18.53938 32.90551 2.034711 31.92070 2.090297 0.9848137      2.917087 0.01 
1 1 1 -16 1  29 o 51.49088 1.913371  378.9745       27.47795 11.79987      -163.6 378.9745       27.47795 0.000000       0.000000 51.49088 1.913371 ?        ?        ?              ?        0.07 
1 1 1 -16 1  30 o 26.03205 1.626601  97.04616       11.77130 23.61833      -5.0   98.70956       16.97424 95.50507       16.33824 25.90498 2.371572 25.50647 2.317974 0.3985100      3.316226 0.08 
1 1 1 -16 1  31 o 9.122074 3.013390  12.60368       8.922866 16.92201      131.9  22.64748       13.10607 3.925981       12.18220 11.76492 3.627712 7.837319 3.290740 3.927601       4.897884 0.02 
1 1 1 -16 1  32 o 8.761424 3.031248  11.65869       9.032695 13.14254      64.4   6.879667       13.35739 15.68551       12.26121 8.415785 3.482609 9.955454 3.525279 -1.539669      4.955417 0.02 
1 1 1 -16 1  33 o 5.484904 2.501627  -3.357668      8.488996 6.772387      -103.8 -4.061709      12.18400 -2.693479      11.83414 6.491208 2.974341 6.562001 2.977533 -0.7079315E-01 4.208611 0.01 
1 1 1 -16 1  34 o 8.631726 3.032575  12.33845       9.059742 8.528567      -114.8 3.139305       12.71453 21.82642       12.91258 7.374716 3.230981 10.81085 3.626450 -3.436131      4.856992 0.01 
1 1 1 -16 1  35 o 11.64906 3.129134  24.73305       10.39942 7.672005      16.9   24.16166       14.56210 25.32776       14.85633 10.83471 3.841335 11.03831 3.882947 -0.2035999     5.461972 0.02 
1 1 1 -16 1  36 o 6.375736 2.847934  1.384929       10.35395 2.215709      96.7   -11.63734      13.57787 19.47914       16.00509 5.774370 2.788498 9.577980 3.869402 -3.803610      4.769486 0.00 
1 1 1 -16 2  1  f 103.9648 1.778132  1510.751       51.64888 65.62895      75.5   1550.149       63.64620 1434.773       88.38651 105.2976 2.163431 101.2100 3.129492 4.087639       3.804491 0.19 
1 1 1 -16 2  2  o 59.16132 1.324046  489.0856       21.88526 32.18435      -128.3 496.3070       31.25664 482.1404       30.65306 59.55790 1.880775 58.70135 1.871415 0.8565521      2.653207 0.05 
1 1 1 -16 2  3  o 142.5339 1.793595  2839.529       71.42552 50.00096      -118.3 2845.279       101.3616 2833.858       100.6639 142.6402 2.543436 142.3544 2.531000 0.2858124      3.588179 0.20 
1 1 1 -16 2  4  o 126.7431 1.664547  2245.046       58.94286 57.25446      65.2   2301.797       85.31901 2193.230       81.52587 128.3048 2.380083 125.2448 2.329833 3.059975       3.330603 0.18 
1 1 1 -16 2  5  o 173.9334 2.894270  4231.991       140.6477 79.68420      -9.8   0.000000       0.000000 4231.991       140.6477 ?        ?        173.9334 2.894270 ?              ?        0.34 
1 1 1 -16 2  6  o 121.7379 2.272809  2072.116       77.30358 48.95388      122.6  0.000000       0.000000 2072.116       77.30358 ?        ?        121.7379 2.272809 ?              ?        0.16 
1 1 1 -16 2  7  o 108.8188 1.513820  1654.885       46.02448 48.35801      -142.8 1662.637       65.64659 1647.390       64.54430 109.0503 2.154639 108.5502 2.128219 0.5000534      3.028495 0.15 
1 1 1 -16 2  8  o 119.1796 1.586286  1985.166       52.81950 54.04459      -149.1 2001.588       75.39107 1969.334       74.02379 119.6417 2.255416 118.6750 2.232551 0.9666977      3.173513 0.21 
1 1 1 -16 2  9  o 91.86476 1.392553  1179.393       35.74139 54.25240      -115.8 1188.961       51.01676 1170.171       50.08797 92.21710 1.980116 91.48630 1.959596 0.7308044      2.785835 0.17 
1 1 1 -16 2  10 o 91.33642 1.386035  1165.915       35.36951 38.41980      107.5  1146.869       49.72974 1185.412       50.31549 90.56645 1.965341 92.07611 1.955888 -1.509659      2.772736 0.13 
1 1 1 -16 2  11 o 99.74599 1.661683  1390.883       46.30782 3.568563      -2.8   1413.871       57.32095 1347.689       78.57281 100.5482 2.040461 98.07188 2.870679 2.476288       3.521971 0.01 
1 1 1 -16 2  12 o 76.72351 1.500144  822.8619       32.15676 47.52020      -125.7 827.1938       39.46541 814.3046       55.46854 76.91242 1.836578 76.22787 2.608329 0.6845474      3.190047 0.15 
1 1 1 -16 2  13 o 70.34697 1.264379  691.6648       24.85041 47.77229      -64.4  706.0521       35.50446 677.8477       34.79388 71.03395 1.790410 69.59976 1.790792 1.434189       2.532292 0.14 
1 1 1 -16 2  14 o 52.31679 1.222895  382.5525       17.87479 52.77835      153.0  377.2226       25.08670 388.0488       25.47532 51.90857 1.732217 52.64886 1.734255 -0.7402954     2.451166 0.12 
1 1 1 -16 2  15 o 188.2115 2.168620  4957.546       114.0356 69.81676      16.6   4973.642       161.8483 4941.679       160.6991 188.3429 3.075730 187.7394 3.063708 0.6035004      4.341246 0.50 
1 1 1 -16 2  16 o 149.9355 1.830605  3144.977       76.68493 69.82275      -121.0 3096.130       107.1161 3196.332       109.8327 148.6610 2.578974 151.0434 2.602669 -2.382446      3.664013 0.45 
1 1 1 -16 2  17 o 118.8008 1.813273  1974.707       60.18573 15.17497      9.9    0.000000       0.000000 1974.707       60.18573 ?        ?        118.8008 1.813273 ?              ?        0.09 
1 1 1 -16 2  18 o 54.23588 1.212738  411.2383       18.37658 8.535489      13.3   370.1893       24.34049 465.6508       28.02383 51.41079 1.696913 57.66246 1.741492 -6.251671      2.431524 0.02 
1 1 1 -16 2  19 o 126.6137 1.346933  2241.896       47.64722 17.60592      -78.6  2240.292       67.52633 2243.485       67.24126 126.4987 1.910629 126.5901 1.901188 -0.9148407E-01 2.695370 0.10 
1 1 1 -16 2  20 o 125.6279 1.353280  2207.497       47.49905 29.54881      -4.2   2221.366       67.65940 2194.019       66.69850 125.9413 1.922867 125.1662 1.907297 0.7750626      2.708357 0.18 
1 1 1 -16 2  21 o 90.78063 1.320892  1152.868       33.50205 37.74976      -50.4  1169.561       43.16395 1127.574       53.13246 91.39445 1.690404 89.67966 2.120582 1.714790       2.711888 0.17 
1 1 1 -16 2  22 o 36.43238 1.228247  185.9009       12.48426 46.44946      171.9  180.7296       16.98208 191.9821       18.41575 35.87864 1.698946 36.97142 1.788142 -1.092781      2.466550 0.09 
1 1 1 -16 2  23 o 35.44695 1.405122  176.1958       13.88809 37.46508      13.9   168.4291       21.80525 181.4968       18.01462 34.54792 2.271668 35.93378 1.800100 -1.385868      2.898419 0.07 
1 1 1 -16 2  24 o 32.92749 1.317114  152.0830       12.09249 24.40309      112.6  157.6560       17.02135 146.4039       17.18251 33.46393 1.827501 32.23120 1.916748 1.232731       2.648336 0.05 
1 1 1 -16 2  25 o 38.98027 1.279019  213.1638       13.91054 31.18091      35.9   218.4592       19.88060 208.0844       19.47076 39.37881 1.811847 38.42916 1.818634 0.9496498      2.567142 0.08 
1 1 1 -16 2  26 o 20.20591 2.544821  58.88700       14.04840 10.56483      138.3  0.000000       0.000000 58.88700       14.04840 ?        ?        20.20591 2.544821 ?              ?        0.02 
1 1 1 -16 2  27 f 29.23336 1.699612  120.9946       13.82173 20.32000      -63.8  108.0329       24.35269 127.1541       16.78762 27.12425 3.280040 29.88926 2.022216 -2.765005      3.853312 0.06 
1 1 1 -16 2  28 o 30.69062 1.483518  133.2077       12.68297 9.875269      111.8  133.4521       18.01965 132.9678       17.85436 30.52411 2.126259 30.47411 2.110049 0.5000496E-01  2.995544 0.03 
1 1 1 -16 2  29 o 24.81909 1.657631  87.85851       11.42846 26.07913      70.3   88.01086       16.34781 87.71288       15.98293 24.56287 2.413275 24.54338 2.359886 0.1949692E-01  3.375345 0.08 
1 1 1 -16 2  30 o 9.207642 3.538631  10.16544       12.80215 13.33445      -68.7  10.16544       12.80215 0.000000       0.000000 9.207642 3.538631 ?        ?        ?              ?        0.02 
1 1 1 -16 2  31 o 18.39273 2.048987  49.98492       10.35065 22.03683      -149.9 39.41007       15.00421 59.58695       14.29741 15.50012 3.542305 19.75523 2.657748 -4.255107      4.428493 0.06 
1 1 1 -16 2  32 o 13.17087 2.784265  27.64426       9.924600 26.25043      68.6   30.04973       14.53517 25.54329       13.58406 13.15171 3.764541 12.19110 3.680465 0.9606037      5.264750 0.05 
1 1 1 -16 2  33 o 4.856872 2.305660  -8.289650      8.452230 23.04124      -95.7  -5.315714      12.31537 -10.93783      11.62132 6.378725 2.947195 5.627140 2.680477 0.7515855      3.983831 0.01 
1 1 1 -16 2  34 o 7.041228 2.871782  5.614721       8.914088 5.906033      -88.0  7.620978       12.69518 3.663602       12.51951 8.024468 3.363664 7.401335 3.225092 0.6231337      4.659984 0.01 
1 1 1 -16 2  35 o 6.373991 2.772689  2.291203       9.220165 18.63396      88.3   -1.744856      12.79621 6.649198       13.29676 6.620613 3.039020 7.760046 3.352780 -1.139432      4.525127 0.02 
1 1 1 -16 2  36 o 12.00146 3.131758  27.10995       10.61042 10.83520      -149.6 18.87213       14.62241 36.27115       15.42016 9.515759 3.746263 12.85149 3.929868 -3.335736      5.429397 0.03 
1 1 1 -16 3  1  o 146.7039 2.121359  3008.973       86.94941 60.98805      157.7  3025.725       107.4838 2977.253       147.9052 147.0805 2.615635 145.8140 3.630559 1.266525       4.474651 0.25 
1 1 1 -16 3  2  o 227.5468 2.553635  7241.352       162.3456 33.51828      103.0  7202.897       228.5821 7280.494       230.6141 226.8127 3.607149 228.0293 3.619797 -1.216629      5.110230 0.21 
1 1 1 -16 3  3  o 178.5133 2.101091  4455.040       104.7916 74.20008      95.1   4666.821       154.5514 4274.826       142.5682 182.6325 3.028894 174.8038 2.919179 7.828644       4.206639 0.36 
1 1 1 -16 3  4  o 58.66212 1.304549  480.8642       21.38104 91.43600      124.4  479.2716       30.93133 482.3214       29.58810 58.52491 1.894172 58.71544 1.805804 -0.1905289     2.617024 0.16 
1 1 1 -16 3  5  o 171.2886 2.333466  4102.483       111.6711 45.06039      -50.0  4277.773       200.1703 4023.276       134.5563 174.7382 4.100162 169.5886 2.839857 5.149551       4.987596 0.20 
1 1 1 -16 3  6  o 186.0358 2.156662  4838.771       112.0958 16.50469      -73.3  4801.342       157.9495 4876.752       159.1117 185.2376 3.051955 186.6868 3.050548 -1.449158      4.315121 0.08 
1 1 1 -16 3  7  o 222.3379 2.876929  6916.492       178.7119 87.56605      -121.5 7016.312       315.1775 6869.190       216.9613 223.5749 5.045700 221.4926 3.506003 2.082336       6.144196 0.53 
1 1 1 -16 3  8  o 137.0120 1.730289  2623.991       66.23508 40.91061      21.8   2625.989       94.26481 2622.043       93.08741 137.0214 2.462353 136.9204 2.433391 0.1010132      3.461875 0.18 
1 1 1 -16 3  9  o 92.31942 1.966211  1191.628       50.71473 57.65140      112.4  0.000000       0.000000 1191.628       50.71473 ?        ?        92.31942 1.966211 ?              ?        0.18 
1 1 1 -16 3  10 o 191.2659 2.197301  5116.493       117.4189 58.38857      -179.7 5128.123       166.5363 5104.996       165.5786 191.3684 3.114784 190.9380 3.103852 0.4304352      4.397246 0.38 
1 1 1 -16 3  11 f 142.1198 2.041173  2824.783       81.04854 61.15501      30.4   2821.134       99.19001 2832.115       140.5895 141.9874 2.500387 142.1414 3.540148 -0.1540375     4.334119 0.32 
1 1 1 -16 3  12 o 41.10885 1.444847  236.5162       16.56885 61.83588      -6.3   236.6560       20.24347 236.2324       28.83862 41.10207 1.766957 41.00529 2.529547 0.9677124E-01  3.085571 0.10 
1 1 1 -16 3  13 o 40.43795 1.235478  228.7606       13.94200 44.50208      -131.1 237.5554       19.89283 220.2701       19.54569 41.18084 1.732855 39.64918 1.768890 1.531658       2.476239 0.07 
1 1 1 -16 3  14 o 229.8315 2.556072  7396.243       164.1321 114.6959      51.9   7408.815       232.4705 7383.747       231.7668 229.7578 3.621485 229.3702 3.616623 0.3876038      5.118117 0.74 
1 1 1 -16 3  15 f 103.3485 1.690520  1493.762       48.81297 45.81882      -67.8  1532.359       85.92287 1475.369       59.31405 104.5136 2.945497 102.6814 2.067546 1.832230       3.598708 0.21 
1 1 1 -16 3  16 f 122.4532 1.431963  2096.575       48.99060 21.20218      -149.0 2059.874       77.00768 2121.528       63.49699 121.2941 2.272393 123.1432 1.845575 -1.849106      2.927442 0.12 
1 1 1 -16 3  17 o 88.80778 1.223690  1102.551       30.36220 39.01143      109.6  1051.106       47.45725 1138.201       39.50540 86.66177 1.960037 90.21107 1.567421 -3.549301      2.509692 0.16 
1 1 1 -16 3  18 o 166.7930 1.764828  3892.850       82.24149 76.44163      -43.5  4052.961       134.2439 3796.656       104.0542 169.9647 2.826996 164.6302 2.262242 5.334442       3.620724 0.51 
1 1 1 -16 3  19 o 19.27303 1.402284  52.22605       7.499208 29.34554      6.5    62.82638       10.13035 39.37421       11.15443 21.11712 1.732246 16.57623 2.485016 4.540894       3.029188 0.03 
1 1 1 -16 3  20 o 139.4837 1.441391  2721.829       56.17152 16.24512      13.0   2742.359       80.17452 2702.036       78.72243 139.9044 2.051135 138.8764 2.028893 1.027969       2.885058 0.11 
1 1 1 -16 3  21 o 48.26171 1.162120  325.7407       15.66984 6.567973      -112.1 324.4778       21.06044 327.3069       23.45315 48.12057 1.568580 48.31297 1.740351 -0.1923943     2.342918 0.02 
1 1 1 -16 3  22 o 45.79006 1.144073  293.2807       14.63645 28.22213      108.3  279.6197       20.53310 307.3926       20.86911 44.64975 1.648813 46.82308 1.597606 -2.173336      2.295851 0.07 
1 1 1 -16 3  23 o 61.51709 1.602552  530.6155       27.52002 18.31160      9.6    517.1272       29.96553 603.2806       69.55151 60.70509 1.768680 65.04263 3.844493 -4.337532      4.231827 0.06 
1 1 1 -16 3  24 o 13.33959 2.386922  25.81152       8.569305 11.97550      129.5  21.68842       12.47434 29.49593       11.79208 12.19936 3.486038 14.16570 3.068408 -1.966343      4.644092 0.01 
1 1 1 -16 3  25 o 41.99275 1.809945  248.4104       21.18505 15.26100      137.9  0.000000       0.000000 248.4104       21.18505 ?        ?        41.99275 1.809945 ?              ?        0.04 
1 1 1 -16 3  26 o 34.05042 1.380813  163.0853       13.10890 35.84788      -92.4  172.8055       18.37751 153.0163       18.70438 34.94940 1.889094 32.84422 2.048525 2.105183       2.786598 0.11 
1 1 1 -16 3  27 f 6.843742 2.750048  3.343925       8.037528 17.43151      101.1  -12.59696      11.54072 18.35873       11.20048 5.774016 2.727108 11.15486 3.336229 -5.380841      4.309007 0.01 
1 1 1 -16 3  28 o 36.79167 1.393095  191.0856       14.29407 11.69127      -48.7  192.7253       20.55019 189.5486       19.89545 36.74419 2.009428 36.45800 1.960425 0.2861938      2.807324 0.05 
1 1 1 -16 3  29 o 15.90268 2.225406  37.05473       9.617273 17.79266      -162.1 38.89158       13.79541 35.31796       13.41435 15.93573 3.209613 15.14823 3.265799 0.7874966      4.578980 0.03 
1 1 1 -16 3  30 o 11.86867 2.836418  21.78145       9.277067 5.196403      -106.7 27.56311       13.11563 15.99250       13.12388 13.13801 3.507449 10.42939 3.651010 2.708619       5.062812 0.01 
1 1 1 -16 3  31 o 9.677222 3.625102  13.20936       13.22920 5.098118      -9.4   13.20936       13.22920 0.000000       0.000000 9.677222 3.625102 ?        ?        ?              ?        0.01 
1 1 1 -16 3  32 o 19.75102 2.016747  58.16465       10.97287 15.58522      -36.2  62.33298       15.66691 54.15114       15.37322 19.81202 2.917641 18.29384 3.119607 1.518181       4.271367 0.05 
1 1 1 -16 3  33 o 5.817298 2.639597  -2.774465      9.300082 5.862707      106.4  -11.51350      14.49730 3.336887       12.12339 6.335834 3.011169 7.421342 3.203916 -1.085508      4.396842 0.00 
1 1 1 -16 3  34 o 11.64235 2.935305  23.37646       9.543992 5.958050      87.8   21.32862       13.68823 25.31388       13.31404 10.60140 3.727341 11.51811 3.671665 -0.9167070     5.232036 0.01 
1 1 1 -16 3  35 o 16.31532 2.419237  43.51199       10.69413 17.59564      -130.9 50.84793       15.34939 36.59203       14.90784 16.50489 3.440328 13.43878 3.801239 3.066106       5.126917 0.05 
1 1 1 -16 3  36 o 7.120958 2.948878  6.830487       9.586289 9.586335      46.5   12.59097       13.60165 1.144916       13.51291 8.457977 3.508470 6.917414 3.155463 1.540564       4.718719 0.01 
1 1 1 -16 4  1  f 157.5265 1.932451  3468.941       85.04975 73.50078      -56.4  3506.971       121.5954 3432.514       119.0035 158.3301 2.748798 156.6428 2.719184 1.687347       3.866504 0.32 
1 1 1 -16 4  2  o 89.48573 1.647495  1119.198       41.18971 42.36698      48.5   1110.937       50.85709 1134.947       70.22335 89.14288 2.041992 90.02744 2.795261 -0.8845596     3.461678 0.11 
1 1 1 -16 4  3  o 150.9571 2.136832  3186.026       90.12280 55.51046      -149.1 3162.496       153.7738 3198.337       111.2273 150.2775 3.662500 151.2159 2.632712 -0.9383698     4.510552 0.24 
1 1 1 -16 4  4  o 48.82453 1.291713  333.3439       17.60488 117.8222      -115.5 354.6463       26.04497 315.4227       23.88868 50.33583 1.855151 47.46948 1.804506 2.866352       2.588017 0.17 
1 1 1 -16 4  5  o 142.5868 1.784895  2841.808       71.10542 27.92112      82.9   2829.014       100.7316 2854.514       100.3858 142.2230 2.535041 142.8639 2.515008 -0.6408844     3.570952 0.12 
1 1 1 -16 4  6  f 42.04951 1.290653  247.3142       15.14491 65.19295      -62.4  247.0281       22.59636 247.5476       20.40686 41.99240 1.931174 42.04770 1.740859 -0.5529785E-01 2.600004 0.09 
1 1 1 -16 4  7  o 28.68868 1.445251  115.3145       11.54685 100.9779      36.9   112.3233       17.74631 117.5106       15.20588 28.25079 2.267388 28.93128 1.891566 -0.6804924     2.952807 0.09 
1 1 1 -16 4  8  o 73.19757 1.301694  748.7436       26.62052 32.21275      48.7   792.0829       39.24921 711.8228       36.22641 75.27166 1.866331 71.33447 1.819154 3.937195       2.606245 0.08 
1 1 1 -16 4  9  o 66.81904 1.469097  624.0251       27.42593 46.56715      175.3  635.5548       49.68606 618.9727       32.89055 67.34341 2.645907 66.51679 1.771397 0.8266144      3.184128 0.11 
1 1 1 -16 4  10 f 115.2029 1.798068  1855.547       57.87358 62.11689      -47.8  1877.415       71.62768 1814.425       98.22187 115.8548 2.212870 113.7842 3.092561 2.070587       3.802726 0.26 
1 1 1 -16 4  11 o 106.3817 1.490353  1581.938       44.29623 31.61864      -74.2  1581.563       62.84519 1582.308       62.44537 106.3349 2.115365 106.3608 2.101395 -0.2592468E-01 2.981716 0.13 
1 1 1 -16 4  12 f 33.69622 1.283888  158.9260       12.06491 48.38521      173.0  164.7619       17.36954 153.4854       16.77091 34.27717 1.820256 33.07988 1.821637 1.197292       2.575207 0.07 
1 1 1 -16 4  13 o 132.5315 1.688060  2456.038       62.50543 16.51914      -1.6   2512.906       89.79443 2402.579       87.06100 133.9917 2.398615 131.0195 2.378356 2.972275       3.377859 0.09 
1 1 1 -16 4  14 o 27.32533 2.013696  105.0260       15.26541 80.44853      11.4   102.8575       21.27711 107.3263       21.91409 26.94313 2.870687 27.52572 2.892713 -0.5825901     4.075369 0.10 
1 1 1 -16 4  15 o 112.1747 1.528260  1759.484       47.89642 23.35711      161.4  1755.818       67.61126 1763.177       67.86095 112.0045 2.160592 112.2386 2.164047 -0.2341385     3.057983 0.12 
1 1 1 -16 4  16 f 84.36919 1.198957  995.0093       28.26170 30.84500      -173.5 960.1732       44.36997 1018.792       36.66063 82.83776 1.917123 85.35387 1.537326 -2.516113      2.457383 0.12 
1 1 1 -16 4  17 o 33.67489 1.143089  158.6988       10.73908 36.59781      -27.0  168.0304       18.35980 153.8457       13.24032 34.59856 1.906696 33.13802 1.433473 1.460533       2.385442 0.06 
1 1 1 -16 4  18 o 193.1642 2.221819  5226.611       119.9074 42.58548      129.7  5297.065       172.5984 5160.887       166.7045 194.1838 3.181361 191.6943 3.112628 2.489471       4.450788 0.36 
1 1 1 -16 4  19 o 25.04967 1.142513  87.91080       7.974970 22.73895      92.8   94.17951       11.48491 82.07372       11.08247 25.89535 1.595174 24.16196 1.651632 1.733387       2.296186 0.03 
1 1 1 -16 4  20 o 111.5028 1.518048  1739.704       47.29139 19.95033      121.8  1767.745       67.25538 1712.280       66.51107 112.3050 2.143469 110.5273 2.153841 1.777679       3.038666 0.11 
1 1 1 -16 4  21 o 36.97772 1.153631  191.4149       11.90382 35.83664      -115.4 195.8622       17.08611 187.2202       16.59377 37.36551 1.640671 36.53128 1.629913 0.8342285      2.312665 0.07 
1 1 1 -16 4  22 o 23.14775 1.713473  75.47986       11.00288 46.93077      82.3   80.23282       13.18518 64.57896       19.96802 23.83490 1.998367 21.09857 3.510756 2.736330       4.039663 0.06 
1 1 1 -16 4  23 o 67.94447 1.175943  645.9916       22.32294 36.12205      -124.7 642.1864       31.89888 649.6436       31.24993 67.68333 1.686875 68.08128 1.642898 -0.3979492     2.354710 0.14 
1 1 1 -16 4  24 o 22.13035 7.113159  73.43743       49.89261 18.95683      -65.4  19.84199       75.87836 114.2585       66.22110 19.39676 8.182457 26.93595 8.124928 -7.539196      11.53113 0.03 
1 1 1 -16 4  25 o 16.17672 2.133132  37.52388       9.406207 8.938990      21.2   42.91141       14.35267 33.46789       12.45337 17.10103 3.118879 15.07015 3.062280 2.030884       4.370922 0.01 
1 1 1 -16 4  26 o 30.80979 1.408910  133.6372       12.09572 13.97067      52.0   140.8671       16.98225 126.1927       17.23236 31.52744 1.937305 29.79986 2.082873 1.727583       2.844558 0.04 
1 1 1 -16 4  27 o 7.513321 2.851773  5.952339       8.247758 20.92078      177.6  16.94667       11.50830 -5.658140      11.82638 10.80934 3.409724 6.633493 2.996535 4.175848       4.539321 0.01 
1 1 1 -16 4  28 o 41.19293 1.347555  239.3900       15.48799 31.55199      -78.8  241.8580       22.21183 237.0544       21.60733 41.19170 1.935441 40.79409 1.901030 0.3976135      2.712904 0.14 
1 1 1 -16 4  29 o 52.81324 1.333108  394.4232       19.65494 9.246994      -71.0  418.4962       28.48028 372.5315       27.15932 54.07495 1.888009 51.00152 1.909381 3.073429       2.685203 0.06 
1 1 1 -16 4  30 o 21.52081 1.808356  66.99268       10.77262 14.34762      111.9  70.41193       15.49109 63.79070       14.99081 21.68051 2.609843 20.59310 2.668170 1.087410       3.732347 0.04 
1 1 1 -16 4  31 o 7.771370 2.908859  7.754787       8.514523 9.393457      22.0   21.57010       12.07810 -5.893692      12.00494 11.48294 3.471280 6.419887 2.945652 5.063058       4.552653 0.01 
1 1 1 -16 4  32 o 12.66260 4.676006  30.07809       21.86175 6.474475      17.9   30.07809       21.86175 0.000000       0.000000 12.66260 4.676006 ?        ?        ?              ?        0.01 
1 1 1 -16 4  33 o 22.42502 1.878339  75.40663       11.66038 14.93103      150.6  74.90952       16.83152 75.86539       16.16897 21.40941 2.887436 21.71329 2.725168 -0.3038807     3.970368 0.06 
1 1 1 -16 4  34 o 8.777293 3.117783  13.05171       9.596926 3.601922      -177.1 13.38710       13.87631 12.74420       13.28707 9.046861 3.620907 8.896852 3.549114 0.1500082      5.070225 0.01 
1 1 1 -16 4  35 o 12.73739 2.945419  28.75547       10.27268 6.672746      36.5   37.08728       14.92020 21.24603       14.16475 13.50678 3.796687 10.22254 3.765830 3.284234       5.347552 0.02 
1 1 1 -16 4  36 o 8.203658 3.068223  12.04418       9.469166 4.140006      39.1   9.260167       13.69032 14.59767       13.11129 7.945005 3.417093 8.758359 3.514808 -0.8133540     4.902081 0.01 
1 1 1 -16 5  1  o 103.1617 1.523226  1487.372       43.90293 30.55952      -60.4  1487.234       62.34953 1487.507       61.82998 103.1325 2.163848 103.1428 2.145602 -0.1030731E-01 3.047269 0.09 
1 1 1 -16 5  2  f 109.3008 1.765969  1669.920       53.92838 61.84718      -140.0 1736.317       94.31512 1637.667       65.73421 111.3445 3.034637 108.2230 2.174008 3.121559       3.733006 0.20 
1 1 1 -16 5  3  o 158.0277 1.924682  3491.093       84.97729 83.90298      -35.2  3534.586       121.8051 3449.851       118.6107 158.9498 2.742803 157.0362 2.703418 1.913528       3.851160 0.38 
1 1 1 -16 5  4  o 150.6767 2.145157  3174.420       90.30589 61.40880      -19.2  3257.431       113.4296 3030.726       149.2382 152.5971 2.660538 147.1034 3.631170 5.493729       4.501540 0.28 
1 1 1 -16 5  5  o 115.1728 1.574210  1853.939       50.65514 89.53002      169.1  1839.726       72.00040 1867.869       71.27940 114.7012 2.246758 115.5772 2.207401 -0.8759918     3.149689 0.31 
1 1 1 -16 5  6  o 47.52443 1.277691  315.8452       16.94960 51.38087      130.9  325.5342       25.45613 308.1287       22.71764 48.21852 1.893271 46.91851 1.736032 1.300003       2.568712 0.08 
1 1 1 -16 5  7  o 198.1104 2.265925  5488.820       125.4191 58.57251      29.6   5548.664       179.7113 5431.998       175.1166 199.0730 3.231114 196.9758 3.182026 2.097244       4.534907 0.37 
1 1 1 -16 5  8  o 245.9324 3.138278  8468.413       215.6343 95.27833      -79.0  8586.321       267.9930 8251.900       363.1549 247.4907 3.875732 242.2384 5.365845 5.252289       6.619184 0.63 
1 1 1 -16 5  9  o 65.42037 1.758096  598.7656       32.10500 52.51715      64.1   0.000000       0.000000 598.7656       32.10500 ?        ?        65.42037 1.758096 ?              ?        0.13 
1 1 1 -16 5  10 o 145.1019 2.073147  2944.665       84.04540 15.20273      24.6   3068.920       151.8624 2889.804       100.9076 147.9463 3.673968 143.7043 2.513292 4.241974       4.451368 0.08 
1 1 1 -16 5  11 o 154.1021 1.869056  3320.850       80.47142 56.51566      -142.9 3337.323       114.5982 3304.825       113.0256 154.4021 2.656526 153.6513 2.632871 0.7507477      3.740206 0.33 
1 1 1 -16 5  12 o 48.76346 1.235254  332.5525       16.81557 45.10141      -19.9  335.3565       24.07675 329.8823       23.49553 48.94020 1.763730 48.54038 1.735284 0.3998146      2.474258 0.09 
1 1 1 -16 5  13 o 95.17173 1.627066  1266.469       43.26373 18.38455      -148.2 1304.339       76.27156 1248.503       52.53273 96.45324 2.833388 94.47285 1.990271 1.980392       3.462551 0.07 
1 1 1 -16 5  14 o 213.7720 2.406118  6397.933       143.7072 47.12201      84.1   6486.349       205.8446 6313.867       200.7176 215.0007 3.426801 212.1339 3.386606 2.866821       4.817890 0.40 
1 1 1 -16 5  15 o 63.83030 1.446009  569.6603       25.78747 64.71392      -65.6  593.8326       32.15970 526.1279       43.15778 65.13237 1.768913 61.23597 2.527997 3.896404       3.085421 0.18 
1 1 1 -16 5  16 o 114.9352 1.383949  1847.016       44.44102 10.74755      -64.9  1808.259       69.80671 1873.430       57.62808 113.6465 2.198519 115.7205 1.782433 -2.073952      2.830292 0.06 
1 1 1 -16 5  17 o 53.19283 1.223515  395.5661       18.18332 23.73859      61.4   398.6024       27.11125 393.0835       24.51457 53.34086 1.821867 52.98290 1.658108 0.3579597      2.463437 0.06 
1 1 1 -16 5  18 o 66.29087 1.144202  614.3477       21.19177 47.29738      -113.1 670.5194       36.20060 585.0622       26.13861 69.18628 1.874500 64.67706 1.446510 4.509224       2.367729 0.14 
1 1 1 -16 5  19 o 18.88000 1.418447  50.14027       7.427434 30.33973      81.5   55.72139       9.868162 42.84664       11.28100 19.87051 1.796930 17.31877 2.395488 2.551735       2.994548 0.03 
1 1 1 -16 5  20 o 67.69009 1.082772  640.6403       20.47730 41.34164      40.8   669.4089       30.23350 616.2574       27.83368 69.16006 1.564668 66.36246 1.501196 2.797600       2.168358 0.14 
1 1 1 -16 5  21 o 81.52553 1.365977  930.0129       31.11344 78.37524      -105.4 931.5765       42.36098 928.1812       45.84764 81.53638 1.859532 81.36564 2.016811 0.1707382      2.743244 0.31 
1 1 1 -16 5  22 o 82.41019 1.235644  950.2335       28.45018 38.45746      5.3    941.1522       43.04971 957.2751       37.90821 81.93018 1.880682 82.66500 1.641348 -0.7348251     2.496195 0.16 
1 1 1 -16 5  23 o 56.45825 1.315054  446.2782       20.74349 18.88492      -118.0 420.2064       33.95377 461.8041       26.20179 54.62564 2.229432 57.37381 1.636252 -2.748161      2.765445 0.07 
1 1 1 -16 5  24 o 37.16255 1.260891  193.6542       13.07267 18.33176      5.3    188.6873       18.25797 198.8790       18.72601 36.61206 1.790343 37.59045 1.788150 -0.9783821     2.530377 0.04 
1 1 1 -16 5  25 o 9.829844 3.147073  13.53212       9.773132 23.89683      -167.0 14.38148       9.867680 -30.15448      70.76921 10.06957 3.154712 15.69906 7.184034 -5.629492      7.846181 0.02 
1 1 1 -16 5  26 o 28.25222 1.450242  112.5040       11.40901 7.235163      109.1  121.9039       16.02016 102.8302       16.25190 29.30505 1.968062 26.85248 2.185122 2.452572       2.940753 0.02 
1 1 1 -16 5  27 o 15.39540 2.125462  34.29544       8.898632 13.23074      64.8   45.52070       12.29747 21.95711       12.89276 17.65505 2.568333 12.11106 3.568797 5.543988       4.396890 0.02 
1 1 1 -16 5  28 o 47.19927 1.328762  314.2520       17.50495 39.23374      -95.5  335.1041       25.20837 294.8332       24.32664 48.51634 1.863176 45.47747 1.918899 3.038864       2.674621 0.20 
1 1 1 -16 5  29 o 44.93798 1.363439  285.9606       17.09848 41.86364      67.1   315.6104       25.22489 260.7573       23.25665 46.89890 1.929229 42.60439 1.959052 4.294514       2.749511 0.23 
1 1 1 -16 5  30 o 14.20579 2.563290  30.65395       9.799337 20.25083      -151.5 28.76056       14.33517 32.31483       13.42616 13.28818 3.716592 14.20482 3.423517 -0.9166422     5.053071 0.04 
1 1 1 -16 5  31 o 13.31082 3.004743  28.31140       10.90861 11.90810      -34.9  6.282979       20.72218 36.75612       12.83029 9.665424 4.180781 15.13650 3.137043 -5.471078      5.226851 0.02 
1 1 1 -16 5  32 o 30.10650 1.573688  131.8165       13.19105 8.023924      111.5  164.3685       19.35271 103.5695       18.02763 33.12802 2.101746 25.88760 2.524544 7.240421       3.284914 0.04 
1 1 1 -16 5  33 o 18.86167 3.151950  60.16801       16.02434 7.550677      -163.2 60.16801       16.02434 0.000000       0.000000 18.86167 3.151950 ?        ?        ?              ?        0.02 
1 1 1 -16 5  34 o 13.56958 2.730272  30.93389       9.992156 12.46324      -64.9  32.45609       14.13645 29.41402       14.12564 12.93440 3.715783 12.23450 3.765050 0.6998978      5.289862 0.03 
1 1 1 -16 5  35 o 7.515324 2.989166  8.401626       9.397915 12.90395      131.2  -4.470998      13.65540 19.98521       12.95366 6.474562 3.029007 10.01252 3.614472 -3.537960      4.715856 0.02 
1 1 1 -16 5  36 o 12.42381 3.030810  28.66339       10.42517 6.458014      -29.6  35.37514       14.96163 22.32941       14.53448 12.69019 3.869139 10.07122 3.793987 2.618971       5.418909 0.02 
1 1 1 -16 6  1  o 45.18053 1.512844  285.6138       19.06967 36.06966      105.1  256.2844       29.72529 306.1270       24.85950 42.73119 2.500764 46.75560 1.907043 -4.024410      3.144937 0.05 
1 1 1 -16 6  2  o 212.4491 2.414060  6312.823       143.2893 42.89464      -76.2  6318.265       203.3377 6307.455       201.9527 212.4085 3.426376 212.2298 3.405904 0.1786652      4.831173 0.27 
1 1 1 -16 6  3  o 51.03139 1.314038  364.1673       18.71953 58.44367      -128.6 360.3302       27.28606 367.5792       25.72929 50.73145 1.928609 51.24719 1.799789 -0.5157356     2.637949 0.09 
1 1 1 -16 6  4  o 141.1517 1.782060  2785.132       70.27797 61.91890      72.0   2775.213       99.89399 2794.852       98.88975 140.8513 2.538445 141.3514 2.504035 -0.5001068     3.565654 0.27 
1 1 1 -16 6  5  o 87.11012 1.618691  1060.630       39.39522 80.55366      -126.2 1084.950       49.76086 1019.790       64.48486 88.08916 2.021877 85.33033 2.708282 2.758835       3.379759 0.23 
1 1 1 -16 6  6  o 189.6104 2.190842  5027.727       116.0604 41.56942      -150.2 5043.694       165.3146 5012.208       162.9788 189.8069 3.117370 189.2181 3.082887 0.5888519      4.384312 0.26 
1 1 1 -16 6  7  o 262.8854 3.328690  9679.314       244.4842 24.33141      -1.1   9715.170       300.9371 9609.711       419.2926 263.1969 4.092457 261.2676 5.744085 1.929321       7.052852 0.22 
1 1 1 -16 6  8  o 207.0875 2.350042  5999.128       135.9691 26.16654      92.2   6185.861       198.5068 5834.086       186.6219 210.1308 3.381230 204.0869 3.272929 6.043915       4.705824 0.19 
1 1 1 -16 6  9  o 131.8161 1.690504  2429.127       62.25804 43.45440      83.0   2551.298       92.11624 2326.391       84.47192 135.0341 2.441642 128.9529 2.344609 6.081161       3.385085 0.21 
1 1 1 -16 6  10 o 137.3151 2.437504  2638.531       93.51353 13.28106      -93.4  0.000000       0.000000 2638.531       93.51353 ?        ?        137.3151 2.437504 ?              ?        0.07 
1 1 1 -16 6  11 o 104.2409 1.705778  1519.317       49.67888 57.11100      -145.6 1606.838       90.58244 1481.667       59.41092 107.0549 3.031545 102.9196 2.066128 4.135284       3.668671 0.24 
1 1 1 -16 6  12 o 61.21103 1.432268  523.7647       24.49430 28.81183      170.1  602.8986       45.17176 490.8057       29.15229 65.58226 2.469712 59.21722 1.763999 6.365044       3.034991 0.07 
1 1 1 -16 6  13 o 114.2372 1.545686  1824.612       49.33326 59.73247      176.1  1827.971       70.08257 1821.312       69.45718 114.2923 2.194735 114.0853 2.179096 0.2069626      3.092786 0.29 
1 1 1 -16 6  14 o 64.58930 1.260493  583.1458       22.74636 23.85243      -5.1   587.3311       32.34036 579.0484       31.99878 64.77528 1.788713 64.31702 1.782443 0.4582520      2.525192 0.07 
1 1 1 -16 6  15 o 62.06397 1.106614  538.3823       19.18874 26.86690      -39.0  537.7701       31.00368 538.7625       24.43009 61.97615 1.792397 62.07565 1.408617 -0.9950256E-01 2.279669 0.08 
1 1 1 -16 6  16 o 66.11350 1.459060  611.2303       26.95095 32.30147      -72.9  634.4430       33.78722 570.6243       44.68750 67.31548 1.798108 63.76665 2.513234 3.548836       3.090233 0.10 
1 1 1 -16 6  17 o 61.84874 1.774496  535.7028       30.63144 42.26648      50.4   0.000000       0.000000 535.7028       30.63144 ?        ?        61.84874 1.774496 ?              ?        0.12 
1 1 1 -16 6  18 o 71.46693 1.318463  714.2357       26.32595 28.04237      60.9   691.5054       38.09913 735.0049       36.41873 70.25123 1.942976 72.46625 1.798781 -2.215019      2.647786 0.09 
1 1 1 -16 6  19 o 30.11073 1.307495  127.0404       10.97326 20.70303      -97.0  93.11268       19.70930 142.2816       13.21003 25.59918 2.801405 31.85567 1.488362 -6.256491      3.172238 0.03 
1 1 1 -16 6  20 o 57.16215 1.106056  456.8945       17.66431 15.42818      73.1   480.2772       27.28280 440.0182       23.17828 58.54697 1.669619 56.05566 1.481261 2.491310       2.231987 0.04 
1 1 1 -16 6  21 o 20.54277 1.425077  59.34694       8.128446 33.30062      128.1  58.09279       11.28691 60.69820       11.71580 20.25421 2.021541 20.70360 2.052407 -0.4493904     2.880799 0.04 
1 1 1 -16 6  22 o 79.15215 1.232668  876.6462       27.25961 30.69197      -55.2  904.8293       42.19853 856.4631       35.71049 80.32641 1.880304 78.18668 1.634753 2.139725       2.491578 0.13 
1 1 1 -16 6  23 o 52.91512 1.168900  391.8784       17.28096 20.79560      26.9   405.7039       24.71519 378.6541       24.17181 53.76612 1.647240 51.93801 1.667925 1.828106       2.344221 0.07 
1 1 1 -16 6  24 o 29.79491 1.356078  124.6717       11.25894 42.37293      124.3  121.0098       15.53096 128.7276       16.34534 29.27656 1.909162 30.19312 1.948045 -0.9165554     2.727596 0.08 
1 1 1 -16 6  25 o 64.27528 1.240851  579.2727       22.28304 15.85639      -62.2  588.1316       32.08408 571.0177       30.97131 64.61465 1.778940 63.67769 1.742489 0.9369659      2.490159 0.08 
1 1 1 -16 6  26 o 25.85941 2.010603  95.17172       14.41226 24.22095      -61.5  95.17172       14.41226 0.000000       0.000000 25.85941 2.010603 ?        ?        ?              ?        0.06 
1 1 1 -16 6  27 o 14.94143 2.252686  32.50240       9.111775 30.24285      67.4   51.51611       12.51959 11.08762       13.28658 18.82912 2.436949 9.717238 3.634416 9.111884       4.375809 0.05 
1 1 1 -16 6  28 o 15.99247 2.197623  37.28269       9.559895 11.72103      155.2  39.06390       13.30248 35.38017       13.74799 16.08433 3.072181 15.20300 3.329110 0.8813238      4.530041 0.02 
1 1 1 -16 6  29 o 38.25517 1.973405  210.7362       21.02069 13.32051      -94.3  0.000000       0.000000 210.7362       21.02069 ?        ?        38.25517 1.973405 ?              ?        0.06 
1 1 1 -16 6  30 o 8.329908 3.376893  6.450459       12.23800 7.261958      116.4  0.000000       0.000000 6.450459       12.23800 ?        ?        8.329908 3.376893 ?              ?        0.01 
1 1 1 -16 6  31 o 30.77374 1.536914  136.5297       13.17237 6.066250      -80.7  168.6089       19.64557 110.3286       17.75470 33.77004 2.092478 27.08085 2.370484 6.689192       3.161907 0.03 
1 1 1 -16 6  32 o 5.242483 2.447519  -6.394538      8.840041 4.017632      -75.6  -11.33717      13.57655 -2.756739      11.64742 6.185845 2.932356 6.556638 2.966643 -0.3707929     4.171292 0.00 
1 1 1 -16 6  33 o 6.122554 2.703105  0.6853801E-01  9.058454 8.793165      22.3   1.127869       13.09990 -0.9021186     12.53964 7.244755 3.221815 6.870353 3.096182 0.3744020      4.468382 0.01 
1 1 1 -16 6  34 o 12.58667 3.787571  31.51744       14.40305 4.931157      -151.3 31.51744       14.40305 0.000000       0.000000 12.58667 3.787571 ?        ?        ?              ?        0.01 
1 1 1 -16 6  35 o 9.610022 3.178982  17.34283       9.929408 10.25691      32.6   33.17072       14.37833 2.912718       13.72878 12.62216 3.781152 7.240705 3.253356 5.381460       4.988130 0.02 
1 1 1 -16 6  36 o 7.907255 3.797274  -1.583731      24.36485 1.786867      -33.1  0.000000       0.000000 -1.583731      24.36485 ?        ?        7.907255 3.797274 ?              ?        0.00 
1 1 1 -16 7  1  o 107.5014 1.816792  1615.571       54.56703 63.19393      33.7   1629.755       99.25180 1609.426       65.32571 107.8320 3.298305 107.2796 2.179497 0.5524216      3.953355 0.20 
1 1 1 -16 7  2  o 185.6353 2.174097  4819.038       112.7587 65.46346      -64.0  4848.943       160.9843 4790.235       157.9878 186.1095 3.096023 184.9843 3.056875 1.125122       4.350843 0.36 
1 1 1 -16 7  3  o 34.77181 2.110610  169.6930       20.40780 66.25945      -113.9 169.6930       20.40780 0.000000       0.000000 34.77181 2.110610 ?        ?        ?              ?        0.07 
1 1 1 -16 7  4  o 88.97401 1.414299  1106.385       35.15728 48.90675      -107.3 1126.201       51.09764 1088.571       48.44792 89.74512 2.037883 88.23600 1.965253 1.509117       2.831110 0.14 
1 1 1 -16 7  5  o 54.68963 1.288035  417.9838       19.68084 71.56358      81.9   425.7088       29.56455 411.8362       26.37376 55.14619 1.921804 54.24932 1.742330 0.8968658      2.594041 0.13 
1 1 1 -16 7  6  o 128.8397 2.401209  2322.127       86.43513 27.00501      69.6   2322.127       86.43513 0.000000       0.000000 128.8397 2.401209 ?        ?        ?              ?        0.12 
1 1 1 -16 7  7  o 48.75824 1.269592  332.4672       17.28038 53.20580      -57.1  342.3446       26.12479 324.7840       23.04099 49.44538 1.894613 48.16930 1.714800 1.276077       2.555405 0.09 
1 1 1 -16 7  8  o 159.6292 1.923690  3563.179       85.79429 89.79614      122.2  3658.948       124.8945 3477.609       118.0569 161.6745 2.764973 157.6270 2.680711 4.047516       3.851141 0.47 
1 1 1 -16 7  9  o 130.2159 1.679892  2370.600       61.11619 66.65842      -59.0  2476.239       90.09880 2280.567       83.17812 133.0277 2.424187 127.6717 2.331867 5.356071       3.363671 0.32 
1 1 1 -16 7  10 o 114.3222 1.779653  1827.503       56.84296 82.20860      173.0  1898.262       101.5154 1795.184       68.60697 116.3567 3.125528 113.2806 2.167714 3.076118       3.803671 0.35 
1 1 1 -16 7  11 o 14.25774 2.226976  29.12205       8.581168 70.28758      28.8   52.95866       13.40201 12.55962       11.17145 19.28400 2.549925 9.883827 3.372791 9.400171       4.228219 0.04 
1 1 1 -16 7  12 o 101.5959 1.461008  1442.966       41.47054 24.38983      -158.9 1444.466       59.18219 1441.520       58.12841 101.6096 2.084708 101.5085 2.049629 0.1011276      2.923523 0.11 
1 1 1 -16 7  13 o 67.56693 1.469710  638.2731       27.74448 23.37801      65.5   649.6868       49.32096 632.9894       33.55738 68.05969 2.598539 67.24977 1.787606 0.8099213      3.154035 0.07 
1 1 1 -16 7  14 o 85.01461 1.357255  1010.418       32.23783 75.48103      -66.0  1027.759       46.24051 994.0168       44.96847 85.70742 1.931049 84.29020 1.909502 1.417221       2.715723 0.29 
1 1 1 -16 7  15 o 44.72723 1.218681  279.8589       15.21486 19.60551      174.8  279.6830       22.64434 280.0038       20.54295 44.67448 1.818016 44.71269 1.647268 -0.3821564E-01 2.453298 0.04 
1 1 1 -16 7  16 o 106.2781 1.492133  1579.615       44.30595 13.80641      157.5  1677.117       65.81438 1498.805       59.91628 109.4433 2.152390 103.4705 2.072609 5.972801       2.988058 0.07 
1 1 1 -16 7  17 o 34.47238 1.613571  166.6084       15.49756 10.55494      -79.0  175.1306       20.10591 154.1335       24.32586 35.30716 2.046993 33.04670 2.657067 2.260464       3.354129 0.02 
1 1 1 -16 7  18 o 79.81127 1.202210  890.6422       26.80745 42.06992      126.6  895.2365       44.30494 887.9887       33.67031 79.95448 1.983346 79.67124 1.512637 0.2832413      2.494340 0.16 
1 1 1 -16 7  19 o 35.29533 1.091558  174.3409       10.75109 15.86316      5.1    190.4091       15.85330 160.6585       14.62907 36.85581 1.542995 33.84818 1.551052 3.007633       2.187829 0.03 
1 1 1 -16 7  20 o 60.43428 1.377979  511.0198       23.26680 42.29839      -68.5  440.1905       65.22673 521.3459       24.90515 55.56534 4.233429 61.03585 1.460473 -5.470509      4.478271 0.13 
1 1 1 -16 7  21 o 39.03245 1.148501  213.2904       12.51110 84.24246      -179.4 230.3116       18.16158 197.9180       17.25960 40.52064 1.607419 37.55399 1.649013 2.966648       2.302833 0.17 
1 1 1 -16 7  22 o 30.13567 1.288348  127.3428       10.82235 25.46750      160.1  135.1668       15.22719 119.3566       15.38424 30.99978 1.765426 29.10731 1.902169 1.892471       2.595183 0.04 
1 1 1 -16 7  23 o 60.50223 1.192190  512.4236       20.15245 25.24406      77.8   516.3948       29.37686 508.8936       27.69700 60.64108 1.735700 60.21415 1.647904 0.4269295      2.393374 0.09 
1 1 1 -16 7  24 o 53.13214 1.212053  395.4869       17.99243 18.12370      -75.6  406.7173       25.80800 384.8666       25.09718 53.77682 1.719916 52.31090 1.719541 1.465919       2.432063 0.07 
1 1 1 -16 7  25 o 22.89994 1.545262  74.04756       9.828717 16.42760      48.6   84.83727       13.16236 60.44799       14.77718 24.44713 1.943032 20.45290 2.648080 3.994230       3.284464 0.03 
1 1 1 -16 7  26 o 15.29473 2.087614  33.75147       8.688185 9.005755      173.9  36.63975       11.54293 29.97653       13.19628 15.78899 2.714514 14.10179 3.391162 1.687195       4.343796 0.01 
1 1 1 -16 7  27 o 29.15492 2.009673  121.3981       16.26983 15.77932      11.9   121.3981       16.26983 0.000000       0.000000 29.15492 2.009673 ?        ?        ?              ?        0.05 
1 1 1 -16 7  28 o 26.93085 1.563415  103.0778       11.71289 23.56639      -170.9 105.1106       16.36847 100.9447       16.76779 26.97746 2.190513 26.39137 2.296923 0.5860920      3.173988 0.07 
1 1 1 -16 7  29 o 7.018735 2.935620  2.348102       9.637497 15.74332      -30.3  10.54738       16.78001 -1.687991      11.77294 9.968993 3.984541 7.008103 3.088356 2.960890       5.041281 0.01 
1 1 1 -16 7  30 o 21.61017 1.855037  68.04391       11.09184 21.42902      127.4  73.39365       15.63111 62.61804       15.74193 22.03694 2.588066 20.16171 2.876029 1.875227       3.869060 0.07 
1 1 1 -16 7  31 o 7.150065 3.019877  2.973830       10.35573 6.354623      -12.3  -8.689226      18.04674 8.699605       12.64473 7.596438 3.529822 8.634648 3.456297 -1.038210      4.940206 0.01 
1 1 1 -16 7  32 o 8.147391 3.036634  9.594727       9.259151 22.08022      -91.5  12.66172       13.60606 6.949279       12.63647 9.262234 3.623487 8.145481 3.380520 1.116753       4.955560 0.03 
1 1 1 -16 7  33 o 6.797568 2.847414  4.042435       9.087779 9.388326      51.9   22.05856       12.92480 -13.57376      12.78054 10.91378 3.627494 5.660803 2.726576 5.252981       4.537943 0.01 
1 1 1 -16 7  34 o 17.53871 2.281647  49.18754       10.91562 11.23329      137.7  66.59696       15.60907 32.52510       15.27053 19.69478 2.925452 12.55391 3.923188 7.140870       4.893841 0.04 
1 1 1 -16 7  35 o 10.41228 4.103784  24.90275       17.56384 1.501776      154.0  24.90275       17.56384 0.000000       0.000000 10.41228 4.103784 ?        ?        ?              ?        0.00 
1 1 1 -16 8  1  o 157.4280 1.936358  3465.157       85.16840 101.2299      -161.7 3499.742       121.8834 3432.156       119.0589 158.1409 2.758605 156.6102 2.721016 1.530685       3.874769 0.44 
1 1 1 -16 8  2  o 159.1270 1.943292  3540.412       86.39584 51.75473      -132.6 3617.431       125.0456 3470.065       119.5068 160.7736 2.783831 157.4716 2.716311 3.301987       3.889481 0.25 
1 1 1 -16 8  3  f 101.6373 1.751554  1444.127       49.73792 57.75334      -3.2   1514.790       93.20763 1415.995       58.81124 103.9551 3.213044 100.6268 2.091876 3.328278       3.834006 0.19 
1 1 1 -16 8  4  o 108.8157 1.786330  1655.397       54.30803 76.35223      99.1   1762.267       69.85094 1492.064       86.35374 112.2490 2.227301 103.1918 2.998375 9.057213       3.735120 0.27 
1 1 1 -16 8  5  o 65.96523 1.306896  608.1315       24.08612 72.75249      -177.4 636.1306       36.04543 585.5440       32.37524 67.42296 1.915455 64.69155 1.792972 2.731407       2.623684 0.17 
1 1 1 -16 8  6  o 206.2922 2.347789  5953.460       135.3171 31.49230      40.9   6072.436       195.9044 5844.901       187.1313 208.1854 3.368085 204.2635 3.279026 3.921906       4.700639 0.23 
1 1 1 -16 8  7  o 86.79179 1.389762  1052.848       33.70000 37.14791      -42.4  1092.451       49.94476 1019.747       45.66085 88.38318 2.022598 85.39651 1.913784 2.986664       2.784506 0.12 
1 1 1 -16 8  8  o 141.9215 2.058137  2817.084       81.60810 43.77993      -51.7  2893.731       102.8750 2686.976       134.0332 143.7918 2.560737 138.4093 3.468796 5.382568       4.311603 0.23 
1 1 1 -16 8  9  o 37.20856 1.434589  193.8109       14.88561 73.21075      100.5  209.1143       27.33835 187.3618       17.74709 38.56882 2.551367 36.56467 1.742231 2.004154       3.089473 0.11 
1 1 1 -16 8  10 o 107.3373 1.505273  1610.627       45.14157 48.26344      -108.9 1650.245       65.68439 1575.167       62.14243 108.6076 2.164667 106.1133 2.096080 2.494362       3.013193 0.21 
1 1 1 -16 8  11 o 80.71265 1.339774  910.6043       30.21232 11.83680      -74.1  950.8278       44.28207 875.5745       41.32445 82.44934 1.922338 79.12207 1.869385 3.327271       2.681415 0.04 
1 1 1 -16 8  12 o 73.97617 1.302661  764.9574       26.92365 61.57163      87.3   801.7966       39.52177 733.0562       36.77773 75.71140 1.868376 72.37278 1.820302 3.338615       2.608511 0.19 
1 1 1 -16 8  13 o 99.45062 2.035377  1383.946       56.55399 38.35744      139.5  0.000000       0.000000 1383.946       56.55399 ?        ?        99.45062 2.035377 ?              ?        0.17 
1 1 1 -16 8  14 o 25.82356 1.499826  93.56111       10.77444 66.23698      -93.9  105.5884       22.27075 89.88582       12.31109 27.28125 2.969739 25.28882 1.753292 1.992430       3.448678 0.08 
1 1 1 -16 8  15 o 142.1593 1.771198  2827.366       70.34821 31.29188      38.4   2876.056       101.5299 2782.407       97.56342 143.2654 2.536540 140.9235 2.477951 2.341919       3.546023 0.20 
1 1 1 -16 8  16 o 74.30069 1.846246  772.5842       38.32597 18.11197      -179.9 0.000000       0.000000 772.5842       38.32597 ?        ?        74.30069 1.846246 ?              ?        0.06 
1 1 1 -16 8  17 o 78.44351 1.194033  860.3176       26.16882 60.99463      -122.4 893.4207       43.87928 842.0446       32.60096 79.88122 1.966093 77.58693 1.503942 2.294289       2.475351 0.22 
1 1 1 -16 8  18 f 80.37685 1.388877  903.6440       31.18930 59.09241      26.6   941.3004       46.81272 873.5856       41.82429 81.97351 2.043993 78.98528 1.895272 2.988228       2.787466 0.22 
1 1 1 -16 8  19 o 68.66156 1.592310  659.8542       30.54585 19.19681      97.4   664.0096       69.82074 658.8707       33.96914 68.49963 3.661561 68.57157 1.774576 -0.7194519E-01 4.068925 0.07 
1 1 1 -16 8  20 o 68.86560 1.093469  663.2106       21.03873 13.53010      177.1  694.8202       31.43566 637.5654       28.31496 70.44481 1.597213 67.48896 1.501663 2.955849       2.192277 0.05 
1 1 1 -16 8  21 o 64.91635 1.117364  589.4542       20.26561 19.68544      115.6  611.9798       29.80623 570.0888       27.63640 66.09875 1.613998 63.80302 1.550349 2.295738       2.237983 0.07 
1 1 1 -16 8  22 o 68.17968 1.146137  650.4565       21.83245 41.60048      -56.8  665.4745       31.99489 637.3702       29.86638 68.89869 1.662106 67.43885 1.585118 1.459839       2.296779 0.17 
1 1 1 -16 8  23 o 81.20203 1.216481  923.3080       27.59836 26.72636      160.7  938.3889       39.97920 909.5790       38.14529 81.75877 1.750205 80.50598 1.695907 1.252792       2.437071 0.14 
1 1 1 -16 8  24 o 19.28229 1.669241  52.63244       8.904185 47.93476      -28.3  49.59869       11.61915 56.94917       13.85997 18.60485 2.283114 19.89723 2.551885 -1.292381      3.424139 0.07 
1 1 1 -16 8  25 o 26.73646 1.415214  100.7134       10.53385 11.68436      -168.1 110.1727       14.22203 89.21751       15.67848 27.88913 1.835425 24.98793 2.270524 2.901199       2.919599 0.03 
1 1 1 -16 8  26 o 15.86832 2.018952  36.25414       8.748530 15.75453      142.1  45.07793       11.51981 24.23076       13.44717 17.62418 2.401960 12.68914 3.617282 4.935040       4.342135 0.03 
1 1 1 -16 8  27 o 12.51566 2.561050  23.32842       8.653318 24.65944      -50.9  26.46571       11.37596 19.02053       13.33040 13.20826 3.130758 11.37950 3.678487 1.828763       4.830415 0.03 
1 1 1 -16 8  28 o 30.30586 2.848927  135.8575       23.83939 14.73058      75.9   135.8575       23.83939 0.000000       0.000000 30.30586 2.848927 ?        ?        ?              ?        0.06 
1 1 1 -16 8  29 o 46.23257 1.356322  303.4791       17.50056 15.85848      128.6  297.5184       24.36701 309.8293       25.15063 45.40702 1.925107 46.32102 1.947737 -0.9139977     2.738561 0.10 
1 1 1 -16 8  30 o 44.49250 1.386825  282.8032       17.21823 9.897369      -37.9  312.5187       24.72710 254.8326       23.99014 46.31360 1.915101 41.67253 2.066948 4.641071       2.817780 0.06 
1 1 1 -16 8  31 o 17.40009 2.178430  45.68115       10.35880 22.96325      -149.1 61.93867       14.91990 30.55080       14.39339 19.88321 2.760097 13.27722 3.727957 6.605992       4.638512 0.06 
1 1 1 -16 8  32 o 8.557886 3.117980  11.28962       9.668904 8.834755      52.3   10.41643       13.87983 12.11284       13.47686 8.843996 3.592252 9.091538 3.591180 -0.2475424     5.079453 0.01 
1 1 1 -16 8  33 o 21.47240 1.939077  70.18761       11.50763 11.06287      22.6   80.85577       16.22281 59.38306       16.32619 22.29352 2.656790 18.41388 3.294383 3.879642       4.232197 0.04 
1 1 1 -16 8  34 o 18.39177 2.276077  54.23039       11.44620 13.63793      171.0  65.43800       15.95502 42.34527       16.43019 19.29345 3.062065 14.31344 3.969877 4.980005       5.013598 0.05 
1 1 1 -16 8  35 o 4.761556 2.340332  -16.06732      10.82329 15.20386      -32.7  -13.88129      12.46971 -22.74476      21.79384 5.346686 2.602947 6.581508 3.251208 -1.234822      4.164815 0.01 
1 1 1 -16 9  1  f 32.54246 1.541206  148.3571       13.97288 72.63214      -93.9  157.1612       20.42323 140.6095       19.15861 33.44962 2.197529 31.63263 2.181146 1.816990       3.096212 0.07 
1 1 1 -16 9  2  o 55.82292 1.342506  435.5123       20.93821 67.03707      -172.9 433.8393       30.49499 437.0045       28.79988 55.66687 1.963820 55.87685 1.847334 -0.2099800     2.696151 0.12 
1 1 1 -16 9  3  o 37.80355 1.628399  200.1428       17.15871 84.17944      132.4  202.2937       22.11858 196.8921       27.19168 37.97561 2.092782 37.41924 2.617446 0.5563698      3.351233 0.11 
1 1 1 -16 9  4  o 56.56358 1.545596  447.5547       24.40262 64.34548      93.8   396.8398       48.15458 465.0785       28.30636 53.12676 3.259941 57.64974 1.759480 -4.522980      3.704454 0.12 
1 1 1 -16 9  5  o 178.3645 2.099860  4449.456       104.6429 39.07701      38.9   4554.872       152.0017 4354.484       144.2751 180.3526 3.016583 176.3531 2.928179 3.999512       4.204046 0.24 
1 1 1 -16 9  6  o 120.1490 1.613404  2018.055       54.15945 85.40511      6.9    2094.847       79.85098 1952.630       73.70386 122.3656 2.335661 118.1467 2.232842 4.218994       3.231238 0.35 
1 1 1 -16 9  7  o 76.77267 1.337116  823.7910       28.68048 42.73009      75.4   836.9577       42.19267 812.4815       39.10387 77.33662 1.954290 76.22654 1.836127 1.110085       2.681532 0.12 
1 1 1 -16 9  8  f 83.89391 1.542976  983.9039       36.16599 79.83527      165.2  1034.113       64.79332 961.1813       43.58800 85.90207 2.703066 82.90505 1.881807 2.997017       3.293595 0.25 
1 1 1 -16 9  9  o 51.82148 1.480730  375.7128       21.41663 83.64321      -113.8 354.2895       26.99236 412.1176       35.18665 50.29414 1.924486 54.21874 2.328257 -3.924606      3.020667 0.17 
1 1 1 -16 9  10 o 91.89676 1.408092  1180.520       36.15280 54.76411      -12.3  1238.080       53.53111 1132.249       49.02157 94.07598 2.036651 89.97059 1.950185 4.105392       2.819782 0.20 
1 1 1 -16 9  11 o 86.34760 1.375152  1042.273       33.17506 49.50838      -135.2 1099.626       49.07046 993.9904       45.02359 88.65857 1.981019 84.29672 1.911695 4.361847       2.753001 0.18 
1 1 1 -16 9  12 o 157.4572 1.903540  3468.373       83.74047 40.66286      142.4  3545.100       121.1328 3398.139       115.8946 159.0703 2.725600 155.7485 2.663350 3.321732       3.810817 0.27 
1 1 1 -16 9  13 f 172.6269 2.354660  4172.693       113.5658 23.12118      16.9   4242.652       141.6273 4046.697       190.0659 173.9597 2.913985 169.6234 4.010586 4.336395       4.957429 0.18 
1 1 1 -16 9  14 o 91.81002 1.938782  1179.552       49.73130 61.98376      -156.7 0.000000       0.000000 1179.552       49.73130 ?        ?        91.81002 1.938782 ?              ?        0.25 
1 1 1 -16 9  15 o 124.2612 1.619865  2159.867       56.23741 37.80643      -149.4 2408.157       123.3005 2094.649       63.19320 130.8775 3.374825 122.3463 1.848710 8.531273       3.848008 0.21 
1 1 1 -16 9  16 o 109.6239 1.367463  1680.531       41.88243 7.686423      -139.6 1715.759       68.83726 1659.825       52.77458 110.6714 2.226267 108.9118 1.734358 1.759583       2.822103 0.04 
1 1 1 -16 9  17 o 31.48606 1.225538  138.8298       10.76033 24.53819      10.5   134.5356       19.52345 140.7033       12.89579 30.90002 2.277452 31.68193 1.460818 -0.7819138     2.705694 0.04 
1 1 1 -16 9  18 o 91.74903 1.443967  1177.679       37.01429 40.13043      80.9   1235.398       88.24831 1165.357       40.77424 93.60135 3.380081 91.25249 1.599301 2.348854       3.739347 0.18 
1 1 1 -16 9  19 o 52.56432 1.185628  386.4261       17.41206 7.070986      32.0   389.6337       31.72033 385.0428       20.83102 52.66754 2.160263 52.43755 1.423177 0.2299843      2.586923 0.02 
1 1 1 -16 9  20 o 64.98090 1.361516  590.9219       24.71834 28.79431      -153.4 621.0820       29.39510 518.1071       45.67404 66.59792 1.579805 60.62752 2.703226 5.970394       3.131008 0.10 
1 1 1 -16 9  21 o 65.95428 1.123433  608.5281       20.70146 28.92235      124.4  617.9720       30.49396 600.4551       28.19373 66.41067 1.643483 65.47457 1.541235 0.9360962      2.253096 0.11 
1 1 1 -16 9  22 o 83.89383 1.191072  985.1384       27.91764 44.07567      -28.5  1020.414       41.29193 955.4353       37.89007 85.28891 1.732853 82.54604 1.642927 2.742874       2.387884 0.23 
1 1 1 -16 9  23 o 39.73479 1.255844  221.4012       13.92425 3.452131      153.8  229.3874       18.88286 211.8828       20.61465 40.38622 1.677143 38.77288 1.908860 1.613331       2.540975 0.01 
1 1 1 -16 9  24 o 74.28216 1.235363  773.6481       25.63835 3.941193      -104.0 785.2879       37.89543 763.8229       34.81617 74.68018 1.816229 73.69113 1.691044 0.9890518      2.481596 0.02 
1 1 1 -16 9  25 o 6.869481 2.598542  4.930935       6.834196 12.11847      157.3  3.962883       8.512715 6.686133       11.46257 7.142406 2.843577 8.512840 3.327147 -1.370435      4.376739 0.01 
1 1 1 -16 9  26 o 22.58499 1.575305  72.31182       9.877886 12.02392      82.3   77.70950       13.11561 65.23743       15.01516 23.30641 2.034576 21.17915 2.591449 2.127254       3.294709 0.03 
1 1 1 -16 9  27 o 31.65681 1.431817  141.7718       12.63106 14.66082      -17.8  134.0970       17.18868 150.7814       18.62350 30.59560 2.022157 32.43319 2.065973 -1.837584      2.890911 0.05 
1 1 1 -16 9  28 o 25.54858 1.599281  93.14792       11.35843 33.70522      158.6  95.93584       15.49437 89.90935       16.69978 25.70202 2.178217 24.75381 2.446635 0.9482174      3.275768 0.11 
1 1 1 -16 9  29 o 7.690258 3.234183  3.149019       11.79663 15.03763      -88.4  3.149019       11.79663 0.000000       0.000000 7.690258 3.234183 ?        ?        ?              ?        0.02 
1 1 1 -16 9  30 o 7.655458 2.971084  6.828867       9.089613 13.00451      114.8  12.11508       12.87133 1.569963       12.83804 9.378487 3.561876 7.588690 3.286589 1.789797       4.846507 0.01 
1 1 1 -16 9  31 o 8.347936 3.031419  10.20335       9.128979 15.82410      -34.1  18.42215       13.20794 2.685735       12.63196 10.50351 3.663663 7.567373 3.268708 2.936134       4.909876 0.02 
1 1 1 -16 9  32 o 5.038287 2.376416  -7.312544      8.709434 22.31482      143.3  -5.570013      12.45022 -8.982439      12.18797 6.348915 2.943844 5.938425 2.804088 0.4104900      4.065603 0.02 
1 1 1 -16 9  33 o 21.38250 1.966773  70.09412       11.61808 5.695714      -144.8 88.61747       16.40369 51.44946       16.45732 23.38253 2.552354 16.60761 3.646892 6.774916       4.451329 0.02 
1 1 1 -16 9  34 o 8.484692 3.391820  12.11031       12.16107 7.708042      -13.0  -2.088145      13.86667 59.41139       25.30970 6.763203 3.125712 14.78413 5.075767 -8.020932      5.960997 0.01 
1 1 1 -16 9  35 o 13.17156 3.474232  34.72081       12.96686 1.065239      89.8   37.03012       15.14464 28.37844       25.09828 13.01362 3.876384 10.23944 4.510936 2.774175       5.947680 0.00 
1 1 1 -16 10 1  o 195.2371 2.266702  5332.146       123.6424 60.96867      122.2  5410.463       177.3973 5258.161       172.4225 196.5265 3.230838 193.7482 3.185263 2.778244       4.536983 0.36 
1 1 1 -16 10 2  o 138.5328 2.056752  2683.982       79.60591 71.06217      49.7   2800.847       101.3746 2496.004       128.5708 141.4720 2.564767 133.4116 3.452255 8.060379       4.300709 0.31 
1 1 1 -16 10 3  o 49.43362 1.333440  341.7834       18.39966 42.59961      -112.7 343.1318       27.36714 340.6711       24.85585 49.49495 1.983069 49.32810 1.806582 0.1668510      2.682592 0.07 
1 1 1 -16 10 4  o 109.8485 1.555406  1686.786       47.73631 14.06490      57.2   1614.080       66.77069 1762.800       68.27305 107.4174 2.224848 112.2604 2.176767 -4.842957      3.112597 0.05 
1 1 1 -16 10 5  o 82.63754 1.619230  954.6832       37.38494 35.07626      62.5   898.3323       69.55965 977.5719       44.33200 80.02076 3.117278 83.61066 1.897776 -3.589897      3.649517 0.11 
1 1 1 -16 10 6  o 79.65722 1.523556  887.0088       33.90739 14.52908      32.4   869.8774       58.37556 895.7316       41.65470 78.78493 2.655818 80.03440 1.862844 -1.249474      3.244003 0.04 
1 1 1 -16 10 7  o 67.06947 1.312987  628.7247       24.60346 43.05351      -66.7  688.9249       37.98714 585.2232       32.29166 70.15834 1.939829 64.66829 1.788981 5.490051       2.638824 0.11 
1 1 1 -16 10 8  o 28.57484 1.451193  114.4354       11.54770 46.12383      -136.4 98.31722       18.36677 124.9720       14.84995 26.38253 2.522434 29.84108 1.789366 -3.458546      3.092653 0.05 
1 1 1 -16 10 9  o 91.82548 1.408892  1178.699       36.14528 48.77625      137.8  1202.830       52.87598 1157.531       49.52291 92.72602 2.041014 90.96896 1.948508 1.757057       2.821776 0.18 
1 1 1 -16 10 10 o 228.6011 2.956579  7323.654       188.8333 15.75228      96.3   7582.397       239.6383 6899.818       306.7048 232.3970 3.690752 221.2464 4.961735 11.15060       6.183887 0.15 
1 1 1 -16 10 11 o 64.02131 1.279602  572.9383       22.88813 63.34380      87.6   587.6899       33.78577 560.4258       31.11620 64.78999 1.868396 63.27581 1.761817 1.514175       2.568055 0.18 
1 1 1 -16 10 12 o 25.01816 1.848379  88.03650       12.82861 39.68032      47.4   92.43986       16.66958 81.64053       20.09027 25.58668 2.358365 23.93363 3.075456 1.653051       3.875606 0.05 
1 1 1 -16 10 13 o 113.2414 1.386355  1792.960       43.86223 35.13783      78.9   1974.461       75.25182 1699.568       53.98006 118.7482 2.268189 110.2239 1.752857 8.524231       2.866564 0.18 
1 1 1 -16 10 14 o 52.78691 1.114966  389.4923       16.44367 66.24636      -114.8 405.4145       28.19712 381.2868       20.24207 53.79219 1.879067 52.20069 1.389165 1.591499       2.336808 0.16 
1 1 1 -16 10 15 o 46.32566 1.132039  300.0025       14.65190 5.934727      156.8  334.6330       26.34607 284.4960       17.62966 48.85597 1.933955 45.08253 1.401369 3.773438       2.388309 0.01 
1 1 1 -16 10 16 o 56.09594 1.234751  439.9891       19.35181 34.75516      70.5   449.9300       41.12017 437.1610       21.93242 56.57704 2.608399 55.89018 1.405675 0.6868591      2.963050 0.09 
1 1 1 -16 10 17 o 61.43697 1.425844  528.0001       24.47443 21.16583      -167.1 0.000000       0.000000 528.0001       24.47443 ?        ?        61.43697 1.425844 ?              ?        0.06 
1 1 1 -16 10 18 o 61.23636 1.188824  524.4109       20.33937 45.33484      -52.7  555.7043       36.98692 510.8457       24.35195 62.92898 2.106684 60.42366 1.442500 2.505322       2.553219 0.14 
1 1 1 -16 10 19 o 106.7649 1.386895  1595.107       41.36974 53.01639      -162.0 1695.333       72.19970 1546.117       50.47786 109.8898 2.351620 105.0637 1.719639 4.826080       2.913293 0.28 
1 1 1 -16 10 20 o 109.8965 1.281734  1689.981       39.35432 56.75776      -24.3  1774.123       58.93528 1622.270       52.86850 112.4909 1.875198 107.5923 1.758753 4.898567       2.570910 0.32 
1 1 1 -16 10 21 o 52.67842 1.399389  388.8795       20.57772 39.57165      135.1  378.9000       23.39402 423.0030       43.25888 51.97062 1.613104 54.68013 2.841367 -2.709515      3.267334 0.13 
1 1 1 -16 10 22 o 26.60052 1.346487  99.37727       9.974439 24.13066      168.1  91.78197       12.92682 110.5534       15.68067 25.50185 1.826392 27.97142 2.020109 -2.469570      2.723334 0.04 
1 1 1 -16 10 23 o 24.01597 1.422047  81.18363       9.498967 18.07607      26.3   98.30814       12.79541 60.15891       14.17785 26.38950 1.745249 20.46890 2.533174 5.920597       3.076177 0.03 
1 1 1 -16 10 24 o 50.25924 1.199523  354.2574       16.84362 9.809105      164.0  376.9826       24.08796 332.5143       23.56170 51.72515 1.669000 48.55723 1.739579 3.167915       2.410746 0.04 
1 1 1 -16 10 25 o 5.475829 2.350369  -0.2676655     6.452376 31.59351      -139.6 -1.155001      7.834481 1.603230       11.37604 5.868718 2.554340 7.548935 3.175451 -1.680217      4.075309 0.01 
1 1 1 -16 10 26 o 13.26285 2.323765  25.84366       8.297063 21.41495      50.5   34.45409       10.79551 13.41747       12.96881 15.27602 2.623939 10.12285 3.621243 5.153172       4.471963 0.03 
1 1 1 -16 10 27 o 5.616992 2.482854  -1.968591      7.664231 16.87514      -131.7 1.372538       9.852662 -7.088244      12.19627 6.970129 2.944834 6.520236 2.983207 0.4498935      4.191845 0.01 
1 1 1 -16 10 28 o 14.25327 2.378472  30.29199       9.138044 9.273831      -151.9 31.51894       12.19126 28.71873       13.80495 14.24885 3.146550 13.44240 3.602797 0.8064480      4.783401 0.02 
1 1 1 -16 10 29 o 23.28338 1.711534  78.38903       11.05597 15.13707      -3.5   88.17796       15.10469 67.09208       16.22651 24.41628 2.239132 20.91649 2.850799 3.499794       3.625020 0.05 
1 1 1 -16 10 30 o 34.54146 2.136906  177.0887       20.52131 5.159034      66.3   177.0887       20.52131 0.000000       0.000000 34.54146 2.136906 ?        ?        ?              ?        0.03 
1 1 1 -16 10 31 o 9.735380 3.039156  15.60339       9.166479 15.37949      68.1   12.23877       12.72987 19.22670       13.21018 9.127429 3.523168 10.58838 3.665664 -1.460946      5.084270 0.03 
1 1 1 -16 10 32 o 5.149625 2.424207  -6.978219      8.984140 5.670991      166.9  0.7871289      12.49357 -15.29374      12.92858 7.062524 3.143235 5.579649 2.700892 1.482875       4.144242 0.00 
1 1 1 -16 10 33 o 11.02971 3.467230  23.11279       11.90956 15.54824      -74.6  28.60533       14.01841 8.864920       22.57810 11.98340 3.760955 9.041476 4.106605 2.941923       5.568571 0.03 
1 1 1 -16 10 34 f 11.99071 3.561466  28.85010       12.79837 4.741679      79.3   37.66468       14.98673 5.104681       24.59778 13.46634 3.812053 8.585324 4.032066 4.881013       5.548811 0.01 
1 1 1 -16 10 35 o 6.559841 3.045432  -1.471521      13.38755 8.023987      -108.5 -1.471521      13.38755 0.000000       0.000000 6.559841 3.045432 ?        ?        ?              ?        0.01 
1 1 1 -16 11 1  o 60.81123 1.377527  516.8724       23.40424 47.43164      -84.1  532.4999       34.08623 502.9333       32.19212 61.67420 1.980743 59.93941 1.924818 1.734787       2.761932 0.10 
1 1 1 -16 11 2  o 151.8806 1.889733  3225.778       80.18875 67.58372      -152.0 3221.697       113.9495 3229.782       112.8663 151.7042 2.688463 151.8978 2.659511 -0.1936493     3.781644 0.34 
1 1 1 -16 11 3  o 128.2624 1.694880  2300.103       60.73641 55.78199      15.8   2382.246       89.11172 2228.838       83.00189 130.4731 2.444574 126.2102 2.353871 4.262833       3.393619 0.24 
1 1 1 -16 11 4  o 108.3288 1.545389  1640.521       46.77271 38.70409      39.4   1717.463       69.25409 1575.991       63.42307 110.7963 2.237223 106.1419 2.138699 4.654434       3.095028 0.15 
1 1 1 -16 11 5  o 41.94368 1.447693  246.2137       16.93956 58.24973      -157.5 241.5796       29.28816 248.5432       20.76511 41.46652 2.540228 42.12295 1.768364 -0.6564293     3.095137 0.09 
1 1 1 -16 11 6  o 59.51921 1.303121  495.1446       21.66969 46.20982      -68.0  522.6843       32.95615 474.1693       28.76147 61.10158 1.932947 58.20462 1.770713 2.896961       2.621394 0.10 
1 1 1 -16 11 7  o 57.48748 1.513097  462.3391       24.28137 7.347205      -99.5  468.2633       49.85786 460.4972       27.80112 57.72116 3.103038 57.35949 1.736788 0.3616753      3.556020 0.02 
1 1 1 -16 11 8  o 69.86410 1.316909  682.2653       25.70517 45.02070      81.4   698.2984       38.31115 669.1375       34.66667 70.62832 1.943338 69.14738 1.795946 1.480942       2.646127 0.13 
1 1 1 -16 11 9  o 83.45660 1.372344  973.6544       31.99885 32.74383      44.6   987.5327       47.01624 961.6786       43.67472 84.01622 2.002968 82.91614 1.885299 1.100082       2.750678 0.12 
1 1 1 -16 11 10 o 19.11294 1.824238  51.56087       9.623326 22.46756      105.6  59.90694       15.85183 46.68971       12.11028 20.48206 2.846953 18.09604 2.458850 2.386017       3.761793 0.02 
1 1 1 -16 11 11 o 101.3825 2.132256  1438.573       60.39671 64.86394      55.3   1438.573       60.39671 0.000000       0.000000 101.3825 2.132256 ?        ?        ?              ?        0.29 
1 1 1 -16 11 12 o 115.5684 1.568030  1867.839       50.62959 85.51688      -114.8 2024.552       77.15111 1749.303       67.09881 120.2429 2.296529 111.7871 2.148386 8.455803       3.144774 0.40 
1 1 1 -16 11 13 o 65.48779 1.144204  599.4833       20.93508 47.74926      108.5  562.4764       34.29813 621.4583       26.42969 63.36712 1.939578 66.66589 1.418984 -3.298771      2.403223 0.14 
1 1 1 -16 11 14 o 127.6654 1.486878  2279.481       53.03462 59.50089      99.4   2408.519       89.03689 2208.523       66.02540 131.1009 2.430823 125.6185 1.881250 5.482391       3.073760 0.33 
1 1 1 -16 11 15 o 84.89103 1.236051  1007.611       29.31629 23.70334      51.4   1021.054       49.23353 1000.226       36.49075 85.38722 2.063751 84.55814 1.544602 0.8290863      2.577763 0.10 
1 1 1 -16 11 16 o 40.98761 1.412434  235.2675       16.15035 24.61726      -127.6 0.000000       0.000000 235.2675       16.15035 ?        ?        40.98761 1.412434 ?              ?        0.05 
1 1 1 -16 11 17 o 93.66744 1.408978  1227.421       36.87260 15.17104      178.7  1268.054       76.84759 1215.269       42.02630 94.93727 2.900630 93.18130 1.614290 1.755966       3.319577 0.07 
1 1 1 -16 11 18 o 137.9399 1.739447  2664.878       67.03659 29.31956      -46.9  2887.497       143.6637 2602.914       75.79405 142.9409 3.600190 136.2726 1.990745 6.668320       4.113932 0.20 
1 1 1 -16 11 19 o 49.08603 1.212084  337.0711       16.62269 28.28973      -58.8  336.1433       31.14739 337.4406       19.65583 48.87593 2.287294 49.07793 1.435030 -0.2019997     2.700190 0.07 
1 1 1 -16 11 20 o 66.00224 1.100858  609.3939       20.30022 26.73195      144.4  650.8499       30.78818 577.5096       27.00089 68.15588 1.616850 64.21387 1.505007 3.942017       2.208903 0.10 
1 1 1 -16 11 21 o 46.61890 1.216421  304.4352       15.83017 45.67920      70.3   354.0757       21.83698 249.4559       22.98130 50.23620 1.557723 42.10025 1.959168 8.135956       2.502966 0.14 
1 1 1 -16 11 22 o 13.60011 2.264061  26.75377       8.300526 14.79970      149.5  26.04466       8.642099 35.19614       29.81895 13.38925 2.398295 16.00661 5.508891 -2.617352      6.008303 0.01 
1 1 1 -16 11 23 o 18.87888 1.560388  50.40888       8.156942 44.39361      -78.3  60.69734       10.74777 36.43245       12.52684 20.67567 1.881154 15.74633 2.955950 4.929345       3.503767 0.07 
1 1 1 -16 11 24 o 56.77910 1.418595  453.1545       22.50390 36.75513      126.4  478.7668       41.60788 442.5643       26.75485 57.89773 2.578661 56.00758 1.711808 1.890144       3.095122 0.20 
1 1 1 -16 11 25 o 44.16777 1.232041  274.3409       15.18857 12.34092      95.9   276.9369       20.92179 271.4481       22.08517 44.24541 1.695604 43.76597 1.810055 0.4794426      2.480195 0.06 
1 1 1 -16 11 26 o 14.45577 2.132406  30.44325       8.354046 29.12149      -36.4  26.44859       10.62145 36.92289       13.52757 13.23562 2.947915 15.60871 3.209264 -2.373090      4.357704 0.05 
1 1 1 -16 11 27 o 38.14122 1.341445  205.8498       14.27255 14.86477      7.1    230.9393       20.03739 180.0101       20.33475 40.20492 1.788296 35.35225 2.067813 4.852676       2.733835 0.07 
1 1 1 -16 11 28 o 30.40935 1.471383  131.8744       12.46387 11.87642      95.4   129.0399       16.83948 135.3086       18.53545 29.80487 2.034428 30.42881 2.195007 -0.6239414     2.992817 0.05 
1 1 1 -16 11 29 o 29.03344 1.534871  121.2196       12.40610 3.278002      58.0   130.0570       17.19181 111.6170       17.92063 29.72471 2.083299 27.32293 2.371000 2.401783       3.156228 0.01 
1 1 1 -16 11 30 o 5.541434 2.529129  -3.961736      8.695668 12.54008      4.6    -7.197619      12.15707 -0.5718580     12.44298 6.248576 2.901330 7.112904 3.152860 -0.8643284     4.284652 0.01 
1 1 1 -16 11 31 o 11.04065 3.406457  21.27177       11.55403 11.51213      -165.0 27.49670       14.09778 8.536448       20.16454 12.28317 3.757875 9.345235 4.082186 2.937932       5.548501 0.02 
1 1 1 -16 11 32 f 5.699204 2.606413  -3.108920      9.296449 6.780662      -177.8 -14.31444      12.72207 9.730310       13.61793 5.570223 2.692184 8.487501 3.514728 -2.917278      4.427320 0.01 
1 1 1 -16 11 33 o 11.64484 3.481354  26.18790       12.19800 8.159546      32.6   28.40089       14.18279 19.89928       23.90835 11.78970 3.792784 9.997644 4.403625 1.792055       5.811808 0.02 
1 1 1 -16 11 34 o 11.02280 3.540062  24.94025       12.35934 3.145342      153.2  17.12996       14.25532 48.58327       24.80246 9.234537 3.678691 12.75816 4.919589 -3.523627      6.142892 0.01 
1 1 1 -16 12 1  o 165.8083 2.014861  3845.371       93.33878 64.36185      -171.1 3911.677       134.5560 3783.873       129.5862 167.1222 2.881762 164.3781 2.821656 2.744110       4.033149 0.33 
1 1 1 -16 12 2  o 90.77556 1.704915  1152.163       43.23968 45.12323      -49.3  1142.310       52.81745 1172.186       75.29443 90.36581 2.092004 91.43076 2.951407 -1.064949      3.617635 0.15 
1 1 1 -16 12 3  o 123.5514 1.667020  2134.311       57.54388 96.02419      99.2   2109.896       81.79798 2158.232       80.96706 122.7862 2.384416 124.1895 2.333527 -1.403214      3.336284 0.40 
1 1 1 -16 12 4  o 62.69357 1.477566  549.4567       25.88097 23.18842      -173.1 559.1660       44.78587 544.5887       31.71222 63.15044 2.543567 62.37728 1.821607 0.7731628      3.128576 0.06 
1 1 1 -16 12 5  o 106.5657 1.533607  1587.656       45.66068 36.25493      -45.9  1621.834       66.78661 1557.661       62.56760 107.6604 2.220355 105.5164 2.122357 2.143990       3.071543 0.15 
1 1 1 -16 12 6  o 83.23000 1.390351  968.3458       32.33070 17.70572      133.0  977.7491       47.51810 960.2407       44.11623 83.60133 2.034394 82.85667 1.905724 0.7446518      2.787569 0.06 
1 1 1 -16 12 7  o 66.09614 1.318067  610.6667       24.34021 90.70555      -145.8 630.5215       36.63121 594.9702       32.57008 67.10852 1.955809 65.19952 1.789677 1.909004       2.651062 0.24 
1 1 1 -16 12 8  o 19.82663 2.132854  55.64010       11.62906 49.37823      67.9   -15.19182      31.73129 66.62968       12.49867 11.00675 4.945732 21.72243 2.084988 -10.71568      5.367257 0.04 
1 1 1 -16 12 9  o 62.63568 1.516558  548.5590       26.53944 86.22932      -50.9  562.0372       34.22417 528.2286       42.03283 63.35279 1.935826 61.36956 2.456423 1.983223       3.127528 0.23 
1 1 1 -16 12 10 o 84.23294 1.616694  992.2611       38.04702 61.19239      116.6  1023.488       48.18211 940.5371       62.01054 85.52179 2.016500 81.88117 2.714384 3.640617       3.381443 0.22 
1 1 1 -16 12 11 o 110.4268 1.546370  1705.291       47.70882 29.03397      -168.6 1719.569       69.28267 1692.414       65.79339 110.8228 2.237611 109.9547 2.141695 0.8681107      3.097380 0.14 
1 1 1 -16 12 12 o 209.6353 2.127091  6152.676       124.5837 73.17270      -82.6  6156.616       198.6390 6150.121       159.9547 209.3469 3.396152 209.4421 2.733520 -0.9524536E-01 4.359585 0.57 
1 1 1 -16 12 13 o 74.74052 1.573903  781.3766       32.86586 62.36175      42.8   791.2213       41.88643 765.6068       53.01381 75.15367 1.996628 73.85757 2.573043 1.296097       3.256850 0.21 
1 1 1 -16 12 14 o 16.39030 1.809179  38.05379       8.147051 31.94451      -149.7 21.50345       27.00687 39.71070       8.545137 13.97522 5.190486 16.74138 1.858169 -2.766165      5.513070 0.02 
1 1 1 -16 12 15 o 33.84623 1.355863  160.4735       12.79549 52.37975      -162.9 119.2429       30.67175 169.1610       14.07914 28.82153 3.909721 34.74479 1.453571 -5.923256      4.171185 0.08 
1 1 1 -16 12 16 o 38.55772 1.227980  208.1189       13.21172 24.13835      -11.1  188.2988       25.49427 215.3960       15.44786 36.54650 2.512093 39.21371 1.412308 -2.667213      2.881879 0.05 
1 1 1 -16 12 17 o 83.05913 1.268552  964.9982       29.43788 20.42219      -161.7 1002.761       52.33771 947.5231       35.60355 84.52576 2.218147 82.27711 1.548829 2.248650       2.705374 0.09 
1 1 1 -16 12 18 o 69.34483 1.292287  672.8110       25.03708 18.55569      52.8   751.0929       54.16703 651.5423       28.23417 73.03498 2.659003 68.22312 1.481265 4.811859       3.043754 0.07 
1 1 1 -16 12 19 o 39.48487 1.294652  218.4152       14.26288 41.11105      107.2  193.6456       30.29390 225.4696       16.16683 36.94434 2.959658 40.10421 1.445223 -3.159878      3.293667 0.09 
1 1 1 -16 12 20 o 91.23418 1.330922  1165.456       33.92508 51.88857      -80.8  1221.232       46.47277 1101.823       49.63811 93.30666 1.782687 88.57921 2.005731 4.727448       2.683455 0.29 
1 1 1 -16 12 21 o 36.23508 1.148459  183.9879       11.61199 41.81817      14.1   198.9103       16.79210 170.3127       16.07503 37.62362 1.601134 34.80114 1.658053 2.822472       2.304945 0.10 
1 1 1 -16 12 22 f 84.10843 1.230702  991.3456       28.92033 19.43797      174.4  1063.206       45.54213 942.7853       37.43768 86.92339 1.875279 81.92410 1.635635 4.999283       2.488368 0.12 
1 1 1 -16 12 23 o 28.54390 5.568431  126.7672       42.81239 17.31240      77.5   0.000000       0.000000 126.7672       42.81239 ?        ?        28.54390 5.568431 ?              ?        0.05 
1 1 1 -16 12 24 o 3.905441 1.854228  -6.697378      5.469834 5.101545      -174.6 -3.436250      6.359207 -15.97171      10.72409 4.840259 2.190852 5.178297 2.495038 -0.3380380     3.320398 0.00 
1 1 1 -16 12 25 o 54.29166 1.221024  414.4435       18.52115 15.80978      73.7   431.2525       26.06021 397.2879       26.32756 55.19279 1.691991 52.93403 1.782728 2.258766       2.457834 0.10 
1 1 1 -16 12 26 o 13.01182 2.289634  24.99459       8.019860 40.33526      -52.2  21.74594       9.987103 30.89305       13.45728 11.95462 2.996333 14.14725 3.438688 -2.192633      4.560985 0.06 
1 1 1 -16 12 27 o 53.71679 1.296697  408.0936       19.46074 18.97997      155.1  435.3587       26.94065 378.3428       28.14194 55.17949 1.749721 51.27923 1.967925 3.900257       2.633297 0.13 
1 1 1 -16 12 28 f 41.85662 1.350153  249.3342       15.76847 4.396405      120.2  286.0528       22.07368 211.0703       22.53340 44.53869 1.777459 37.98672 2.131719 6.551968       2.775534 0.03 
1 1 1 -16 12 29 f 6.701367 2.796884  2.773039       8.720251 12.20683      -83.5  9.178114       11.86577 -4.748696      12.85857 8.641696 3.382919 6.770325 3.084414 1.871371       4.577963 0.01 
1 1 1 -16 12 30 o 38.94020 1.429086  218.8837       15.52137 3.574873      85.1   255.8589       22.02202 182.3848       21.87974 41.59731 1.899894 34.70005 2.269294 6.897266       2.959610 0.02 
1 1 1 -16 12 31 o 20.49262 2.051840  64.01894       11.58984 10.19524      -78.2  68.10432       16.48202 60.02305       16.30050 20.23782 3.006173 18.76583 3.225223 1.471991       4.408984 0.04 
1 1 1 -16 12 32 o 7.101426 3.189699  0.8533170      13.18439 5.732819      91.6   0.8533170      13.18439 0.000000       0.000000 7.101426 3.189699 ?        ?        ?              ?        0.01 
1 1 1 -16 12 33 o 21.06432 2.467809  72.99075       14.24843 1.948673      -103.6 74.83715       16.61231 67.85235       27.71284 20.69284 2.957439 15.33291 5.309263 5.359929       6.077394 0.01 
1 1 1 -16 12 34 o 13.18857 3.873331  38.06810       15.20842 5.029079      123.9  38.06810       15.20842 0.000000       0.000000 13.18857 3.873331 ?        ?        ?              ?        0.01 
1 1 1 -16 13 1  f 68.65735 1.413419  658.9412       27.11245 49.66034      129.7  664.4344       39.23998 653.9230       37.50446 68.88774 2.041057 68.34581 1.966128 0.5419312      2.834003 0.11 
1 1 1 -16 13 2  o 63.20997 1.523045  558.5900       26.89732 67.53364      92.9   561.8396       45.24389 556.8137       33.45029 63.29651 2.563710 63.06709 1.900562 0.2294197      3.191355 0.14 
1 1 1 -16 13 3  o 98.07932 1.755752  1345.230       48.11179 42.49967      -92.4  1346.221       59.17366 1343.297       82.64095 98.08879 2.159227 97.86028 3.026219 0.2285156      3.717561 0.15 
1 1 1 -16 13 4  o 31.79445 1.509094  141.6470       13.36709 21.17123      -55.2  167.6328       20.44906 122.2589       17.66328 34.54805 2.128891 29.48067 2.159467 5.067375       3.032404 0.02 
1 1 1 -16 13 5  o 119.8828 1.631488  2009.624       54.64515 90.26649      -38.6  2120.791       81.46152 1918.675       73.68251 123.0880 2.368786 117.0873 2.252390 6.000694       3.268702 0.38 
1 1 1 -16 13 6  o 41.70104 1.356026  243.3510       15.77785 42.40697      160.3  227.0846       23.78013 256.1431       21.08814 40.22856 2.123291 42.75877 1.769055 -2.530216      2.763679 0.07 
1 1 1 -16 13 7  o 88.30560 1.418530  1090.184       34.99755 15.76476      25.8   1071.152       50.52530 1107.738       48.52339 87.49265 2.066933 88.98235 1.951805 -1.489693      2.842843 0.06 
1 1 1 -16 13 8  o 115.0350 1.849429  1851.186       59.43995 12.12435      161.3  1946.268       76.09073 1702.324       95.20816 117.9060 2.309856 110.1306 3.097324 7.775368       3.863788 0.06 
1 1 1 -16 13 9  o 68.08543 1.562982  648.2586       29.73164 22.15071      -21.7  595.6417       57.34689 667.6007       34.76953 65.08168 3.163319 69.05816 1.803619 -3.976479      3.641378 0.06 
1 1 1 -16 13 10 o 17.50087 2.018941  43.43251       9.691012 71.43096      -71.5  35.50483       17.04972 47.21615       11.77874 15.58610 3.919724 18.20886 2.371588 -2.622763      4.581338 0.05 
1 1 1 -16 13 11 o 59.93010 1.754129  502.9186       29.33931 13.44494      141.8  0.000000       0.000000 502.9186       29.33931 ?        ?        59.93010 1.754129 ?              ?        0.04 
1 1 1 -16 13 12 o 96.90646 1.295967  1313.029       35.08792 78.96072      117.0  1514.500       63.13803 1223.003       42.20543 103.9919 2.173106 93.50224 1.615606 10.48962       2.707872 0.32 
1 1 1 -16 13 13 o 52.68360 1.244968  388.0806       18.32502 57.23901      -50.0  366.8572       41.27030 393.2925       20.45169 51.03950 2.906156 53.01272 1.382003 -1.973221      3.218023 0.14 
1 1 1 -16 13 14 o 54.38684 1.900668  414.6578       28.83652 33.43267      -16.9  377.5516       44.58828 441.3363       37.80749 51.73880 3.098761 56.05173 2.419928 -4.312923      3.931713 0.09 
1 1 1 -16 13 15 o 124.4495 1.672397  2167.838       58.14913 64.24927      30.9   2278.835       87.51118 2080.083       77.81135 127.4496 2.457617 121.7999 2.286574 5.649757       3.356829 0.37 
1 1 1 -16 13 16 o 53.68922 1.207003  403.1453       18.10533 39.92548      177.2  414.8473       34.62363 398.7412       21.24084 54.33357 2.285940 53.36391 1.425944 0.9696617      2.694223 0.11 
1 1 1 -16 13 17 o 33.26727 1.316219  155.0897       12.20951 17.53647      52.8   157.4225       26.11077 154.4369       13.81263 33.32935 2.830782 33.18203 1.493749 0.1473122      3.200721 0.03 
1 1 1 -16 13 18 o 29.08891 1.422053  118.7314       11.52222 10.98049      -139.6 109.8765       24.99304 121.1214       12.98437 27.70360 3.293413 29.36496 1.588549 -1.661362      3.656509 0.02 
1 1 1 -16 13 19 o 33.16320 1.368648  154.2506       12.65391 13.35544      -50.9  168.9977       27.64469 150.3418       14.23245 34.48663 2.895851 32.71977 1.561397 1.766857       3.289972 0.03 
1 1 1 -16 13 20 o 26.98476 1.246060  102.1735       9.369022 56.25261      87.1   117.0476       13.76707 89.34219       12.78677 28.83257 1.716793 25.16106 1.831493 3.671518       2.510328 0.10 
1 1 1 -16 13 21 o 27.11794 1.246844  103.2471       9.421412 31.51860      -56.7  116.8184       13.40166 89.98630       13.24746 28.79384 1.673103 25.22543 1.893496 3.568409       2.526777 0.06 
1 1 1 -16 13 22 o 10.61305 3.250014  16.21834       10.54155 22.78709      7.8    0.000000       0.000000 16.21834       10.54155 ?        ?        10.61305 3.250014 ?              ?        0.02 
1 1 1 -16 13 23 o 18.08908 1.591331  46.42209       7.960546 8.726557      -166.5 53.42597       10.29453 36.00507       12.55477 19.35036 1.929882 15.59298 2.990602 3.757379       3.559233 0.02 
1 1 1 -16 13 24 o 5.713216 2.316082  2.028256       5.756771 12.10824      166.9  0.1931786      6.709185 7.150502       11.20916 5.671432 2.414475 8.508979 3.300176 -2.837547      4.089113 0.01 
1 1 1 -16 13 25 o 18.37602 1.821769  48.39667       9.230103 22.77204      -50.5  49.08326       10.59534 46.23555       18.79773 18.43354 2.094377 17.21662 3.986559 1.216913       4.503229 0.05 
1 1 1 -16 13 26 o 22.00666 1.585670  69.08792       9.684029 17.53478      163.1  73.75180       12.56235 62.25727       15.20295 22.60215 2.010298 20.47301 2.725527 2.129141       3.386708 0.05 
1 1 1 -16 13 27 o 10.14152 2.771237  15.80534       8.073925 10.49743      18.2   18.26535       10.30248 11.88953       12.99823 10.84092 3.189072 9.566446 3.591291 1.274470       4.802869 0.01 
1 1 1 -16 13 28 o 22.95891 1.676903  76.30354       10.68230 5.984869      -62.6  75.99953       14.13420 76.70853       16.31311 22.59123 2.270079 22.45200 2.651690 0.1392307      3.490661 0.02 
1 1 1 -16 13 29 o 10.66497 2.912545  18.35856       8.921375 4.381450      118.3  9.551189       11.79108 30.15203       13.64430 8.635592 3.374672 13.30495 3.588713 -4.669362      4.926182 0.01 
1 1 1 -16 13 30 o 16.46883 2.331248  42.03567       10.42708 3.607840      149.0  51.03629       14.68195 32.87597       14.81114 17.54922 3.108185 13.47001 3.781519 4.079207       4.894967 0.01 
1 1 1 -16 13 31 o 7.839127 3.250754  7.195553       11.67174 4.419066      27.4   14.63948       14.16042 -8.578462      20.61324 9.389242 3.689595 7.653841 3.623819 1.735401       5.171574 0.01 
1 1 1 -16 13 32 o 6.953590 3.049470  2.972068       11.35099 15.10991      65.8   4.445355       13.27774 -1.028193      21.87885 7.492066 3.291487 8.119945 3.810078 -0.6278782     5.034936 0.02 
1 1 1 -16 13 33 o 7.134147 3.228636  2.178367       13.80428 3.327209      -86.7  2.178367       13.80428 0.000000       0.000000 7.134147 3.228636 ?        ?        ?              ?        0.00 
1 1 1 -16 13 34 o 12.93964 3.978713  38.31683       15.77841 3.832826      -74.1  38.31683       15.77841 0.000000       0.000000 12.93964 3.978713 ?        ?        ?              ?        0.01 
1 1 1 -16 14 1  o 55.60980 1.558116  432.7272       24.18431 92.40250      42.9   435.6071       39.51064 431.0017       30.58273 55.71696 2.544861 55.47030 1.976513 0.2466583      3.222254 0.17 
1 1 1 -16 14 2  o 52.67110 1.397739  388.1035       20.55064 103.0958      -158.9 396.3896       29.97732 380.7565       28.22753 53.18975 2.020899 52.13486 1.941302 1.054886       2.802264 0.18 
1 1 1 -16 14 3  o 105.9664 1.559448  1570.059       46.16893 92.38048      -87.0  1572.035       66.56254 1568.228       64.09293 105.9805 2.247983 105.8592 2.167058 0.1212616      3.122430 0.32 
1 1 1 -16 14 4  o 88.63166 1.454785  1098.283       36.02453 32.19678      -14.3  1128.748       52.68980 1071.542       49.36531 89.81265 2.099801 87.51281 2.019014 2.299843       2.913002 0.10 
1 1 1 -16 14 5  o 165.0333 1.999303  3810.790       92.18516 23.60883      129.7  3866.240       132.9010 3759.373       127.9773 166.0908 2.863993 163.7916 2.796601 2.299164       4.002928 0.15 
1 1 1 -16 14 6  o 146.1255 2.128078  2988.431       86.88088 37.20463      59.9   2976.584       106.7857 3011.628       149.4277 145.7651 2.622096 146.4260 3.652600 -0.6609192     4.496317 0.21 
1 1 1 -16 14 7  o 80.19808 2.034075  900.6545       45.53980 71.00137      -155.6 900.6545       45.53980 0.000000       0.000000 80.19808 2.034075 ?        ?        ?              ?        0.22 
1 1 1 -16 14 8  o 73.79459 1.360297  761.3630       28.04587 52.29674      -25.3  750.0939       41.43914 770.8876       38.09701 73.18118 2.028709 74.22927 1.836982 -1.048096      2.736816 0.16 
1 1 1 -16 14 9  o 93.18740 1.445230  1214.305       37.62746 10.22200      34.3   1260.169       56.14632 1176.912       50.69654 94.87673 2.118121 91.70150 1.978751 3.175232       2.898602 0.04 
1 1 1 -16 14 10 o 52.91240 1.328010  391.7032       19.61671 26.97694      106.7  421.6069       31.11878 371.9841       25.26998 54.84172 2.034483 51.53239 1.757721 3.309330       2.688625 0.06 
1 1 1 -16 14 11 o 62.46004 1.287238  545.4786       22.46321 33.20024      20.1   523.2633       54.46177 550.0327       24.65839 60.94856 3.209600 62.71470 1.407293 -1.766144      3.504569 0.09 
1 1 1 -16 14 12 o 67.39364 1.270768  635.0845       23.92742 27.36594      -141.1 632.8812       51.88472 635.6797       26.96612 67.10027 2.773587 67.41659 1.431663 -0.3163223     3.121288 0.09 
1 1 1 -16 14 13 o 27.61531 1.456564  106.9727       11.19829 56.13036      -99.7  114.2776       35.30910 106.1558       11.80787 28.04613 4.670280 27.50241 1.542889 0.5437164      4.918539 0.07 
1 1 1 -16 14 14 o 50.85733 1.186007  361.6784       16.85200 66.95955      62.0   409.7357       32.60419 344.1598       19.68540 54.02496 2.164453 49.57917 1.422602 4.445789       2.590107 0.17 
1 1 1 -16 14 15 o 67.16362 1.411047  631.1604       26.47808 43.60242      87.8   629.5370       41.56390 632.2692       34.35024 66.96170 2.224756 67.16121 1.832341 -0.1995087     2.882189 0.15 
1 1 1 -16 14 16 o 45.43584 1.779153  289.6582       22.54147 27.19226      -141.3 325.0762       33.19194 259.3400       30.70950 48.04208 2.481270 42.88177 2.575104 5.160305       3.576012 0.06 
1 1 1 -16 14 17 o 52.84185 1.429916  391.1515       21.09114 31.14355      136.7  372.8233       35.48745 401.1611       26.22547 51.44389 2.476325 53.47652 1.757680 -2.032635      3.036712 0.09 
1 1 1 -16 14 18 o 65.10531 1.252432  593.2300       22.78144 55.64768      -77.8  597.8901       43.92713 591.5154       26.64479 65.15154 2.417414 64.98860 1.467453 0.1629410      2.827952 0.21 
1 1 1 -16 14 19 o 37.22897 1.329466  194.3479       13.80611 17.45600      79.1   219.7490       30.86942 187.9966       15.43594 39.34130 2.827320 36.59429 1.513027 2.747005       3.206710 0.04 
1 1 1 -16 14 20 o 56.67589 1.249662  449.9592       19.78800 29.45567      147.5  458.7942       39.18151 446.9342       22.92667 56.95126 2.468309 56.43893 1.455170 0.5123291      2.865322 0.12 
1 1 1 -16 14 21 o 39.60740 1.547338  220.6624       17.08976 29.00676      -84.2  0.000000       0.000000 220.6624       17.08976 ?        ?        39.60740 1.547338 ?              ?        0.09 
1 1 1 -16 14 22 o 41.15003 1.168545  237.6827       13.42105 7.372519      -67.4  261.2458       19.63509 217.0204       18.38682 43.04641 1.635596 39.21776 1.681991 3.828644       2.346117 0.03 
1 1 1 -16 14 23 o 41.32559 1.189916  239.9987       13.72442 23.60411      29.8   286.2104       19.94961 198.4754       18.91056 45.03011 1.588185 37.42702 1.813859 7.603092       2.410895 0.10 
1 1 1 -16 14 24 o 11.89792 2.100719  20.73077       6.727882 8.223859      85.4   19.70221       8.150215 22.93086       11.91992 11.48495 2.600633 12.29604 3.370117 -0.8110952     4.256875 0.01 
1 1 1 -16 14 25 o 17.31736 1.730586  43.01057       8.261059 7.292748      127.2  44.90878       10.27905 39.54811       13.88268 17.58326 2.136160 16.11772 3.195825 1.465544       3.844018 0.02 
1 1 1 -16 14 26 o 12.60502 2.897005  24.42553       9.988293 15.08028      -169.0 24.42553       9.988293 0.000000       0.000000 12.60502 2.897005 ?        ?        ?              ?        0.02 
1 1 1 -16 14 27 o 18.36419 1.833914  49.08763       9.283689 16.27712      64.3   62.44859       12.50372 32.67366       13.85885 20.55674 2.211839 14.20648 3.511861 6.350262       4.150349 0.05 
1 1 1 -16 14 28 o 13.90440 2.406322  29.58661       9.009673 7.793524      -33.5  36.46373       12.00706 20.72491       13.62987 15.17335 2.938512 11.21781 3.725020 3.955547       4.744536 0.02 
1 1 1 -16 14 29 o 13.48796 2.645751  28.85144       9.613899 6.035892      -169.8 41.37718       13.45518 15.78684       13.74156 15.85936 3.147738 9.972339 3.702701 5.887021       4.859862 0.01 
1 1 1 -16 14 30 o 18.75268 2.135031  53.95434       10.98711 8.758623      18.7   64.24758       15.39063 43.25684       15.68994 19.82161 2.861888 15.45318 3.685906 4.368427       4.666509 0.03 
1 1 1 -16 14 31 o 11.04377 3.452821  22.65360       11.82695 10.37800      165.1  32.67945       14.02434 -2.033852      22.00695 13.07708 3.682717 8.230657 3.848844 4.846425       5.326913 0.02 
1 1 1 -16 14 32 o 9.268442 3.467153  16.12681       12.09284 4.546618      -16.1  25.00544       14.36108 -5.511452      22.41947 10.94420 3.820060 7.764977 3.705559 3.179219       5.322032 0.01 
1 1 1 -16 14 33 o 7.577996 3.378488  5.990930       14.49817 1.705018      -149.3 5.990930       14.49817 0.000000       0.000000 7.577996 3.378488 ?        ?        ?              ?        0.00 
1 1 1 -16 15 1  o 16.47565 3.362813  39.47554       14.95501 27.16740      -144.9 81.79330       40.16674 32.66518       16.11352 23.57702 6.063695 14.96377 3.836498 8.613253       7.175452 0.01 
1 1 1 -16 15 2  o 84.80371 1.457922  1005.531       34.54298 4.291162      -29.6  982.9536       49.19024 1027.496       48.51899 83.77995 2.103156 85.68958 2.026623 -1.909637      2.920696 0.01 
1 1 1 -16 15 3  o 92.32039 1.487532  1191.743       38.36848 15.75870      -146.0 1192.954       55.62449 1190.643       52.99354 92.31977 2.156555 92.23850 2.056363 0.8126831E-01  2.979825 0.05 
1 1 1 -16 15 4  o 56.81098 2.036014  452.2465       32.26421 39.14235      -124.8 452.2465       32.26421 0.000000       0.000000 56.81098 2.036014 ?        ?        ?              ?        0.08 
1 1 1 -16 15 5  o 17.97848 2.752557  46.33965       13.38674 64.08578      68.2   42.59235       16.38812 53.85410       23.20697 17.10130 3.546419 19.17370 4.422331 -2.072401      5.668695 0.04 
1 1 1 -16 15 6  o 131.1008 2.477174  2407.756       90.73453 44.92577      106.7  2407.756       90.73453 0.000000       0.000000 131.1008 2.477174 ?        ?        ?              ?        0.23 
1 1 1 -16 15 7  o 43.47055 1.361411  264.4726       16.51427 45.37879      -75.1  293.0354       25.92531 244.9691       21.42294 45.71013 2.035125 41.80196 1.838805 3.908173       2.742797 0.08 
1 1 1 -16 15 8  o 65.06137 1.335719  591.8573       24.28002 38.10666      13.6   628.3975       36.84779 563.8177       32.27840 66.97547 1.971323 63.45095 1.822692 3.524521       2.684832 0.11 
1 1 1 -16 15 9  o 63.07928 1.343737  556.3804       23.68165 63.91159      177.2  533.5940       35.72197 574.2474       31.63165 61.69840 2.075244 64.03719 1.769682 -2.338791      2.727345 0.17 
1 1 1 -16 15 10 f 10.84408 2.241570  17.08197       6.566794 23.36499      -121.4 31.51038       21.68487 15.62522       6.890328 14.97949 4.674171 10.35250 2.425014 4.626985       5.265792 0.01 
1 1 1 -16 15 11 o 33.08541 1.257965  153.2841       11.60711 41.36550      5.0    132.1404       23.61859 160.0165       13.32753 30.55728 2.797492 33.79475 1.414657 -3.237467      3.134839 0.06 
1 1 1 -16 15 12 o 69.38190 1.306905  673.2328       25.33384 33.86018      15.0   837.9851       65.90016 644.6628       27.44267 77.15157 3.063339 67.88508 1.446909 9.266487       3.387860 0.11 
1 1 1 -16 15 13 o 10.46043 2.560749  15.96975       7.422558 22.62172      -96.1  37.44910       22.54007 13.35718       7.861018 16.09478 4.712297 9.644271 2.770983 6.450511       5.466635 0.01 
1 1 1 -16 15 14 o 25.32782 1.490730  90.08486       10.50226 24.17392      167.6  49.03964       25.76396 98.26430       11.50120 18.25109 4.935075 26.44995 1.563322 -8.198870      5.176769 0.03 
1 1 1 -16 15 15 o 10.28425 2.663850  15.42540       7.714688 29.83002      -135.1 -14.64313      25.19895 18.53515       8.103809 9.546210 4.336858 11.26023 2.624609 -1.714017      5.069212 0.02 
1 1 1 -16 15 16 o 14.52700 2.576307  30.54710       10.07360 38.77032      6.4    22.02977       26.30435 32.01096       10.90496 13.87457 5.128159 14.85328 2.728301 -0.9787149     5.808755 0.03 
1 1 1 -16 15 17 o 69.21462 1.749430  672.0645       33.80315 24.91054      -62.2  678.5372       46.73726 664.9645       48.94915 69.41568 2.413548 68.68394 2.555271 0.7317429      3.514915 0.10 
1 1 1 -16 15 18 o 44.22147 1.522925  274.3790       18.78771 12.31283      -177.8 329.1179       36.12464 254.0834       21.99664 48.22389 2.691891 42.50647 1.856689 5.717415       3.270103 0.04 
1 1 1 -16 15 19 o 53.38637 1.255132  399.2093       18.72107 15.10461      -36.1  394.8694       38.54224 400.5494       21.41729 52.79681 2.621069 53.43486 1.435896 -0.6380539     2.988612 0.06 
1 1 1 -16 15 20 o 44.74975 1.420696  281.2318       17.73993 31.55663      32.5   171.3019       81.42000 286.7105       18.17662 31.85699 8.837980 45.18040 1.441812 -13.32341      8.954815 0.11 
1 1 1 -16 15 21 o 31.81209 1.193741  142.1249       10.59113 16.76401      -83.0  167.7372       15.92262 121.8006       14.18393 34.48248 1.657597 29.35616 1.737131 5.126318       2.401094 0.05 
1 1 1 -16 15 22 o 32.06038 1.236681  144.5503       11.05661 8.260335      -169.4 139.3421       15.29197 150.2557       16.00521 31.37123 1.751657 32.57688 1.765088 -1.205650      2.486732 0.03 
1 1 1 -16 15 23 o 26.02061 1.353301  95.56293       9.804549 17.12324      15.0   109.4606       13.48703 79.98690       14.27822 27.76173 1.747707 23.59659 2.190798 4.165140       2.802512 0.05 
1 1 1 -16 15 24 o 8.345434 2.496627  10.19003       6.271759 15.01178      130.5  14.99182       7.573290 -0.2916760     11.18921 9.998081 2.663481 7.124821 3.076961 2.873260       4.069622 0.01 
1 1 1 -16 15 25 o 3.287953 1.616775  -10.57581      5.184181 10.78769      44.2   -12.02796      5.857936 -5.329943      11.13391 3.483452 1.714031 6.356638 2.885831 -2.873186      3.356475 0.00 
1 1 1 -16 15 26 o 9.892417 2.652485  15.01293       7.480765 14.21150      -8.6   13.71400       9.446077 17.19803       12.25163 9.557342 3.097093 10.61843 3.531835 -1.061088      4.697430 0.02 
1 1 1 -16 15 27 f 13.68146 3.100600  29.92105       11.57697 31.91564      -142.4 29.92105       11.57697 0.000000       0.000000 13.68146 3.100600 ?        ?        ?              ?        0.07 
1 1 1 -16 15 28 o 6.931188 2.804607  4.492333       8.423521 13.02907      13.4   3.465781       11.50236 5.679644       12.37025 7.486155 3.173214 8.033897 3.340358 -0.5477424     4.607307 0.01 
1 1 1 -16 15 29 o 21.85427 1.860643  71.16851       11.25291 4.194649      -17.8  86.42671       16.18946 56.90625       15.65218 23.53031 2.500860 18.51808 3.137181 5.012230       4.012008 0.02 
1 1 1 -16 15 30 o 33.23164 1.824636  165.7090       16.87598 10.95908      101.2  186.6192       20.72097 124.5137       29.08406 34.82681 2.139871 25.30611 4.265053 9.520695       4.771763 0.07 
1 1 1 -16 15 31 o 12.38754 3.422529  28.95759       12.23794 9.978244      -70.3  30.99621       14.35259 23.52775       23.42370 12.41096 3.790664 10.46032 4.483806 1.950642       5.871427 0.03 
1 1 1 -16 15 32 o 7.655947 3.354842  6.431720       13.71398 4.634428      -15.9  6.431720       13.71398 0.000000       0.000000 7.655947 3.354842 ?        ?        ?              ?        0.01 
1 1 1 -16 15 33 o 8.019032 3.475672  10.14840       14.38038 5.661343      -89.2  10.14840       14.38038 0.000000       0.000000 8.019032 3.475672 ?        ?        ?              ?        0.01 
1 1 1 -16 16 1  o 123.9038 1.700585  2147.538       58.86996 10.74153      -70.4  2182.193       84.94937 2115.517       81.65755 124.8102 2.436123 122.8967 2.378183 1.913490       3.404475 0.05 
1 1 1 -16 16 2  f 50.51033 1.466000  357.0641       20.66642 42.63210      93.3   367.4788       30.36205 348.0735       28.20993 51.19059 2.127541 49.82699 2.030661 1.363594       2.941091 0.08 
1 1 1 -16 16 3  o 98.92487 2.282861  1370.465       63.09512 39.26228      124.6  1420.641       95.40255 1331.457       84.11880 100.5112 3.402210 97.35721 3.096470 3.153999       4.600343 0.14 
1 1 1 -16 16 4  o 67.02055 1.612854  628.2654       30.20049 64.08017      71.3   587.3832       37.36786 705.2596       51.28148 64.74427 2.068444 70.89103 2.593529 -6.146759      3.317356 0.16 
1 1 1 -16 16 5  o 115.3439 1.619063  1860.955       52.17580 54.44916      -20.1  1835.699       74.49596 1885.273       73.09931 114.4788 2.329146 116.0241 2.255041 -1.545235      3.241933 0.24 
1 1 1 -16 16 6  o 10.87020 3.118333  16.96438       9.962784 19.64315      153.0  16.55917       15.76464 17.23383       12.85533 11.48278 4.002752 11.22324 3.610962 0.2595406      5.390832 0.01 
1 1 1 -16 16 7  o 28.59199 1.944476  114.9582       15.44066 104.1477      125.3  132.9454       20.13185 89.26031       24.06305 30.71327 2.364285 24.94873 3.552415 5.764540       4.267258 0.12 
1 1 1 -16 16 8  o 87.15195 1.432109  1062.281       34.87096 59.95711      -104.9 1120.395       52.63853 1016.831       46.55068 89.44376 2.106410 85.22450 1.955018 4.219261       2.873857 0.22 
1 1 1 -16 16 9  o 117.4552 1.573301  1930.067       51.62914 36.56912      116.9  2106.421       111.8418 1882.308       58.20159 122.3579 3.274550 115.9667 1.796349 6.391212       3.734910 0.19 
1 1 1 -16 16 10 o 43.81722 1.420703  268.8371       17.36939 72.89275      -34.2  283.9028       28.82252 260.2456       21.76564 44.94601 2.302927 43.07854 1.812471 1.867477       2.930619 0.15 
1 1 1 -16 16 11 o 41.45867 1.218277  240.5656       14.09616 26.53038      142.1  227.9628       29.04288 244.4494       16.12250 40.21924 2.598517 41.78096 1.383064 -1.561722      2.943663 0.05 
1 1 1 -16 16 12 o 37.49252 1.259055  196.8258       13.16994 23.26434      85.6   211.4834       29.30633 193.1166       14.74242 38.70488 2.727563 37.12501 1.423959 1.579872       3.076891 0.04 
1 1 1 -16 16 13 o 47.37901 1.210070  314.1744       16.00485 51.36002      78.6   369.7816       34.63211 299.0729       18.04772 51.26624 2.424762 46.21062 1.399492 5.055618       2.799652 0.12 
1 1 1 -16 16 14 o 21.88391 1.675329  67.46348       10.16532 30.87063      -62.0  114.7360       37.96494 63.81263       10.55056 27.93099 5.050902 21.26667 1.792349 6.664322       5.359490 0.04 
1 1 1 -16 16 15 f 42.03536 1.532903  247.7554       17.97266 53.83724      -80.4  232.2112       34.68915 253.4590       21.01288 40.45956 3.092180 42.49063 1.773936 -2.031075      3.564888 0.13 
1 1 1 -16 16 16 o 23.28821 1.595690  76.34484       10.31960 51.54445      89.6   59.36874       29.30042 78.74884       11.02610 19.93169 5.205794 23.64410 1.680068 -3.712408      5.470185 0.07 
1 1 1 -16 16 17 o 44.75741 1.289159  280.7170       16.10384 34.59785      -3.2   287.4818       37.05509 279.1418       17.88069 44.99694 2.964008 44.61475 1.436354 0.3821945      3.293699 0.10 
1 1 1 -16 16 18 o 11.90380 3.679913  20.24068       13.47578 27.72577      -166.4 31.47834       27.74496 16.77116       15.41632 15.29753 5.311516 11.37302 3.958673 3.924504       6.624447 0.02 
1 1 1 -16 16 19 o 32.62716 1.692027  149.9929       15.37132 34.78713      45.8   170.0744       32.00778 143.9733       17.52438 34.33109 3.380827 31.91405 1.975073 2.417034       3.915470 0.09 
1 1 1 -16 16 20 o 9.694921 2.867068  13.63322       8.308753 2.558348      135.3  -10.51874      24.60263 16.74246       8.827386 9.596554 4.329717 10.65374 2.892078 -1.057184      5.206781 0.00 
1 1 1 -16 16 21 o 19.84252 1.378937  55.60335       7.596994 14.06412      128.3  62.63487       10.43538 47.67453       11.08123 20.99046 1.796668 18.19906 2.225614 2.791405       2.860310 0.03 
1 1 1 -16 16 22 o 20.75024 1.469503  60.96453       8.464197 7.679152      -160.7 71.08569       11.47486 48.88543       12.53574 22.33061 1.855991 18.31855 2.515708 4.012056       3.126258 0.02 
1 1 1 -16 16 23 o 34.42170 1.322868  167.1892       12.69845 14.86063      -49.1  188.2932       17.21626 142.0093       18.80542 36.41755 1.696730 31.45690 2.152692 4.960646       2.740981 0.06 
1 1 1 -16 16 24 o 7.185430 2.471008  6.930851       5.999086 10.32688      -170.0 -1.135108      7.126409 26.54920       11.11409 5.541478 2.423578 13.16024 3.077922 -7.618760      3.917567 0.01 
1 1 1 -16 16 25 o 14.58747 1.964817  31.13357       7.804362 15.44905      49.0   30.05582       9.918679 32.88538       12.64553 14.09604 2.614775 14.51713 3.203742 -0.4210892     4.135337 0.03 
1 1 1 -16 16 26 o 9.628348 3.215749  14.06800       10.15484 9.028367      -93.1  12.09617       17.69688 15.03599       12.39936 10.13325 4.077581 10.03826 3.545963 0.9498787E-01  5.403751 0.01 
1 1 1 -16 16 27 o 6.341184 2.643809  2.409392       7.779953 8.143111      166.1  6.346506       10.35089 -2.702972      11.79505 7.790571 3.124157 6.711479 3.015557 1.079093       4.342112 0.01 
1 1 1 -16 16 28 o 28.79481 2.178484  125.1249       17.39585 16.07240      -56.8  125.1249       17.39585 0.000000       0.000000 28.79481 2.178484 ?        ?        ?              ?        0.08 
1 1 1 -16 16 29 o 6.645616 2.938457  0.4552001      10.74322 12.22591      109.6  -1.509865      13.00817 4.671175       19.05358 6.926503 3.134459 8.664302 3.867244 -1.737799      4.977992 0.01 
1 1 1 -16 16 30 o 20.42106 2.436903  66.89101       13.62955 3.708069      -100.3 59.51163       16.39550 83.39748       24.52120 18.29419 3.330408 20.00372 4.497134 -1.709534      5.596055 0.02 
1 1 1 -16 16 31 o 7.878793 3.434693  7.094666       14.21335 1.086947      17.9   7.094666       14.21335 0.000000       0.000000 7.878793 3.434693 ?        ?        ?              ?        0.00 
1 1 1 -16 16 32 o 6.241108 2.953391  -5.616518      13.65762 7.750874      127.5  -5.616518      13.65762 0.000000       0.000000 6.241108 2.953391 ?        ?        ?              ?        0.01 
1 1 1 -16 17 1  o 57.17447 1.751387  457.8449       27.94363 65.07342      51.1   470.1914       33.96410 431.9787       49.16036 57.90799 2.102774 55.36398 3.191696 2.544006       3.822117 0.13 
1 1 1 -16 17 2  o 67.34233 1.435093  634.2280       27.00095 56.19922      -71.8  670.1683       40.10676 604.4357       36.51561 69.15051 2.078282 65.67743 1.992297 3.473076       2.878976 0.14 
1 1 1 -16 17 3  o 143.4514 2.121628  2881.814       85.03250 81.96298      68.1   2892.336       105.8512 2862.670       142.7806 143.6161 2.638044 142.6028 3.586534 1.013260       4.452247 0.41 
1 1 1 -16 17 4  o 62.38390 1.687013  544.9191       29.37670 35.14962      155.9  537.7772       61.72180 547.0108       33.40271 61.72073 3.594848 62.48273 1.915685 -0.7619934     4.073424 0.09 
1 1 1 -16 17 5  o 44.85066 1.452207  281.6408       18.17337 96.54229      -130.1 310.6881       27.73048 259.7732       24.06051 47.05247 2.114831 43.02675 2.007030 4.025719       2.915592 0.18 
1 1 1 -16 17 6  o 79.86730 1.421104  892.1509       31.71068 41.77839      -19.3  878.7927       46.26602 903.9859       43.54860 79.18436 2.093114 80.35385 1.939799 -1.169487      2.853760 0.14 
1 1 1 -16 17 7  o 25.74416 1.786697  93.21143       12.77137 17.73255      67.8   104.5778       20.70971 86.23605       16.22358 27.15780 2.768064 24.68915 2.381478 2.468649       3.651523 0.02 
1 1 1 -16 17 8  o 16.93770 1.824697  40.62626       8.498805 30.82717      -152.7 10.96370       20.87414 46.52040       9.304955 11.43444 4.483736 18.13329 1.863127 -6.698852      4.855423 0.02 
1 1 1 -16 17 9  o 114.1429 2.318419  1826.845       73.93526 42.73203      75.0   1861.977       112.9238 1800.484       97.81636 114.9029 3.521736 113.1092 3.098218 1.793671       4.690584 0.22 
1 1 1 -16 17 10 o 13.38485 2.096748  25.70799       7.583722 14.48985      149.6  14.41699       21.83464 27.25694       8.087192 12.10915 4.629475 13.77870 2.172670 -1.669552      5.113955 0.01 
1 1 1 -16 17 11 o 62.02411 1.219117  538.0549       21.12597 61.82089      -105.8 448.6716       37.86305 578.4603       25.45697 56.48957 2.404535 64.29717 1.417112 -7.807602      2.791056 0.19 
1 1 1 -16 17 12 o 99.41723 1.347564  1382.914       37.43016 52.61407      39.6   1521.467       67.97578 1322.623       44.84034 104.1127 2.336898 97.18721 1.651388 6.925461       2.861498 0.26 
1 1 1 -16 17 13 o 50.94256 1.441306  363.5314       20.49326 21.06475      134.4  348.9709       36.68855 370.1346       24.70690 49.74660 2.649264 51.37320 1.723798 -1.626606      3.160709 0.06 
1 1 1 -16 17 14 f 65.29556 1.255225  596.5955       22.89898 21.62553      -153.2 650.1463       47.49963 580.3817       26.13671 67.94716 2.506415 64.38374 1.452995 3.563423       2.897121 0.08 
1 1 1 -16 17 15 o 57.56229 1.311564  463.8476       21.09301 28.27610      -153.6 507.2216       56.18172 456.7305       22.75784 59.74732 3.379403 57.10796 1.426342 2.639362       3.668081 0.10 
1 1 1 -16 17 16 o 73.46659 1.285149  755.7535       26.37875 15.94616      82.9   791.9611       52.56607 743.5667       30.49666 74.91673 2.514965 72.84114 1.498528 2.075584       2.927565 0.08 
1 1 1 -16 17 17 o 50.10101 1.390073  352.0713       19.43904 9.524766      179.3  304.6003       81.10406 354.9646       20.02267 44.63667 6.710894 50.30127 1.426168 -5.664604      6.860762 0.03 
1 1 1 -16 17 18 o 31.81108 1.417701  142.2350       12.56845 33.08820      91.9   98.35451       32.44942 149.9798       13.63255 25.59359 4.711563 32.65586 1.498180 -7.062267      4.944024 0.08 
1 1 1 -16 17 19 o 52.08817 1.488939  381.5229       21.64616 5.452816      -87.8  412.6815       40.60888 369.1559       25.58375 53.77249 2.711778 51.16066 1.792623 2.611835       3.250729 0.03 
1 1 1 -16 17 20 o 20.90885 2.540795  63.17799       14.53833 28.15585      -80.1  104.2898       29.61986 50.13015       16.68665 26.33862 4.163330 18.35121 3.379042 7.987419       5.362018 0.06 
1 1 1 -16 17 21 o 30.69927 1.211910  132.6064       10.37421 31.62865      145.7  140.8402       15.50150 125.9272       13.96172 31.51418 1.767669 29.81500 1.682906 1.699177       2.440661 0.11 
1 1 1 -16 17 22 o 28.42550 1.381300  114.1548       10.93716 9.491344      -160.9 136.8981       14.93717 87.86834       16.05861 31.03959 1.729266 24.65341 2.360204 6.386181       2.925906 0.03 
1 1 1 -16 17 23 o 21.88406 1.480963  68.05727       9.001553 32.50531      -109.5 85.52763       12.17875 47.02139       13.36386 24.45188 1.795219 17.76450 2.783968 6.687382       3.312596 0.09 
1 1 1 -16 17 24 o 4.785915 2.106699  -1.222552      5.463787 35.61904      39.0   -5.423148      6.408350 9.959938       10.45587 4.508041 2.097684 8.800601 3.236583 -4.292560      3.856909 0.02 
1 1 1 -16 17 25 o 9.210461 3.411051  11.42479       11.64836 11.61320      -92.1  0.000000       0.000000 11.42479       11.64836 ?        ?        9.210461 3.411051 ?              ?        0.02 
1 1 1 -16 17 26 o 11.47074 2.650790  20.62061       8.324799 21.43797      -123.2 22.42278       10.83893 18.02836       12.99949 11.74609 3.211366 10.62724 3.637995 1.118850       4.852616 0.04 
1 1 1 -16 17 27 o 5.735343 2.567101  -2.001985      8.458417 19.68974      63.5   3.464215       11.35084 -8.827478      12.68388 7.422753 3.149539 6.217864 2.912261 1.204889       4.289623 0.02 
1 1 1 -16 17 28 o 23.19480 2.025023  81.25999       12.99150 7.632702      -102.5 93.86300       15.87517 55.70654       22.60509 24.64434 2.333427 16.49858 4.685586 8.145760       5.234463 0.03 
1 1 1 -16 17 29 o 8.461521 3.567211  9.001082       14.40676 8.101428      113.0  9.001082       14.40676 0.000000       0.000000 8.461521 3.567211 ?        ?        ?              ?        0.01 
1 1 1 -16 17 30 o 17.96561 2.858804  55.27522       13.86918 10.25231      -6.9   71.24953       17.08313 24.38712       23.75483 20.04459 3.154547 10.47857 4.503893 9.566022       5.498747 0.04 
1 1 1 -16 17 31 o 6.320115 2.994323  -6.494201      14.11822 12.77779      172.6  -6.494201      14.11822 0.000000       0.000000 6.320115 2.994323 ?        ?        ?              ?        0.01 
1 1 1 -16 18 1  f 18.43371 2.832502  48.79762       14.12191 57.21061      -133.5 37.20135       20.02490 60.27076       19.91832 15.96925 4.364572 20.38909 3.629651 -4.419844      5.676606 0.04 
1 1 1 -16 18 2  o 52.92408 1.454324  392.0988       21.48392 58.76666      34.1   387.8834       31.33692 395.8373       29.51094 52.57473 2.137840 53.12763 1.991688 -0.5529022     2.921846 0.12 
1 1 1 -16 18 3  o 55.25759 1.434297  427.3968       22.12456 33.08990      -161.0 437.4760       32.51508 418.7066       30.19165 55.84410 2.087671 54.64285 1.980897 1.201252       2.877903 0.07 
1 1 1 -16 18 4  o 18.59047 2.384384  49.24507       12.09969 58.03214      -126.7 61.49721       18.86298 40.67936       15.77198 20.64029 3.388505 16.69118 3.494376 3.949116       4.867507 0.04 
1 1 1 -16 18 5  o 68.31512 1.670270  653.1804       31.87971 39.05793      -9.4   754.9123       69.27038 625.8431       35.90849 73.14970 3.398701 66.82207 1.925393 6.327629       3.906188 0.11 
1 1 1 -16 18 6  o 40.01926 1.593220  224.4779       17.77816 45.19704      -71.3  258.7671       31.19955 207.9911       21.63401 42.85774 2.618094 38.47881 2.019424 4.378933       3.306432 0.08 
1 1 1 -16 18 7  o 55.18644 1.407238  426.3394       21.67986 68.58530      82.7   456.0447       33.88426 405.7504       28.20973 57.00232 2.131377 53.79171 1.879927 3.210606       2.841987 0.17 
1 1 1 -16 18 8  o 39.44686 1.741104  218.3000       19.14153 11.15208      108.0  237.7601       48.82790 214.7663       20.80699 40.73764 4.357652 39.10866 1.910034 1.628979       4.757873 0.02 
1 1 1 -16 18 9  o 31.69050 1.321539  140.7355       11.67524 34.64186      -76.5  136.9651       25.44092 141.7414       13.14069 31.06345 2.967404 31.79083 1.483559 -0.7273769     3.317595 0.05 
1 1 1 -16 18 10 o 30.47183 2.049465  130.7599       17.34670 40.64732      165.6  158.1265       27.56978 112.8263       22.31805 33.38666 2.987156 28.17664 2.875275 5.210016       4.146119 0.06 
1 1 1 -16 18 11 o 11.76919 2.452024  20.17613       7.800706 42.32740      48.5   -7.585529      25.44325 23.05644       8.195389 10.22382 4.521278 12.60506 2.414981 -2.381243      5.125826 0.03 
1 1 1 -16 18 12 o 77.98154 1.450459  851.3265       31.60152 41.60267      -80.8  815.1865       49.53116 876.1370       41.03956 76.14430 2.330998 79.05541 1.858062 -2.911110      2.980931 0.18 
1 1 1 -16 18 13 o 38.21099 1.293375  204.5902       13.78787 28.54745      175.3  286.1685       36.27427 190.8137       14.90669 44.95255 2.903776 36.88579 1.449297 8.066765       3.245363 0.07 
1 1 1 -16 18 14 o 55.08805 1.267035  424.8108       19.50101 26.54688      81.2   466.2135       44.76081 415.1111       21.66524 57.41402 2.798850 54.42196 1.426109 2.992065       3.141234 0.09 
1 1 1 -16 18 15 o 34.14862 1.381296  163.6323       13.15145 9.756676      -127.2 141.3219       36.06420 167.0542       14.12406 31.12277 4.259122 34.49443 1.468911 -3.371660      4.505311 0.02 
1 1 1 -16 18 16 o 30.30262 1.544508  129.1503       13.03306 8.301367      -75.4  0.000000       0.000000 129.1503       13.03306 ?        ?        30.30262 1.544508 ?              ?        0.02 
1 1 1 -16 18 17 o 43.57638 1.319510  266.5014       16.04627 7.714235      47.9   234.3039       39.08860 273.0269       17.59738 40.28449 3.507920 44.08934 1.430470 -3.804855      3.788370 0.03 
1 1 1 -16 18 18 o 47.31040 1.294778  314.2991       17.09835 30.13917      155.8  287.0762       39.00155 320.7761       19.02397 44.64724 3.146786 47.76937 1.427013 -3.122135      3.455232 0.13 
1 1 1 -16 18 19 o 25.17390 1.574160  89.56506       11.01618 6.806852      10.1   76.92352       33.83095 91.06444       11.65118 22.02112 5.512136 25.36963 1.652782 -3.348509      5.754592 0.02 
1 1 1 -16 18 20 o 15.77435 2.106738  35.94012       9.052874 11.64683      -22.6  17.81578       29.84458 37.77675       9.500496 13.28659 5.312789 16.16649 2.157178 -2.879905      5.734034 0.02 
1 1 1 -16 18 21 o 22.94599 1.896152  75.25751       12.04759 8.183017      -99.5  75.25751       12.04759 0.000000       0.000000 22.94599 1.896152 ?        ?        ?              ?        0.02 
1 1 1 -16 18 22 o 29.22545 1.478404  121.0879       12.03240 14.70934      143.3  144.8033       15.66750 86.98900       18.78687 31.86946 1.766512 24.27281 2.822885 7.596645       3.330051 0.05 
1 1 1 -16 18 23 o 11.81854 2.023121  20.59624       6.440247 15.29669      -46.7  24.43567       7.964328 13.34247       10.94706 12.80765 2.310712 9.679831 3.337588 3.127816       4.059419 0.03 
1 1 1 -16 18 24 o 14.22731 3.136355  31.77825       12.13072 4.949952      45.1   0.000000       0.000000 31.77825       12.13072 ?        ?        14.22731 3.136355 ?              ?        0.01 
1 1 1 -16 18 25 o 19.51524 1.662929  55.24514       8.980603 7.172265      -15.7  64.01408       12.17168 44.76749       13.30482 20.78307 2.126115 16.91825 2.920281 3.864822       3.612258 0.02 
1 1 1 -16 18 26 o 29.18498 1.524712  123.1218       12.38937 8.169881      -126.7 163.1757       16.93829 77.03688       18.16879 33.37339 1.823525 21.99138 3.038155 11.38201       3.543392 0.04 
1 1 1 -16 18 27 o 29.14759 2.418438  131.1961       19.51751 25.03593      66.3   0.000000       0.000000 131.1961       19.51751 ?        ?        29.14759 2.418438 ?              ?        0.14 
1 1 1 -16 18 28 o 10.70871 3.370557  20.55160       11.25128 18.15844      -143.5 15.77434       13.59881 30.91837       20.03242 9.598850 3.657453 12.10272 4.474869 -2.503868      5.779395 0.04 
1 1 1 -16 18 29 o 11.83594 3.435724  26.33487       12.02762 6.995606      -2.7   39.47924       15.07426 3.305725       19.95286 14.25912 3.738696 8.323449 3.811033 5.935666       5.338709 0.02 
1 1 1 -16 18 30 o 6.376293 3.013957  -6.372616      14.14824 3.955725      -177.9 -6.372616      14.14824 0.000000       0.000000 6.376293 3.013957 ?        ?        ?              ?        0.00 
1 1 1 -16 19 1  o 48.02528 1.870984  323.5371       25.05643 32.72429      108.5  325.2832       29.41810 318.9232       47.82013 48.11762 2.194037 47.40836 3.638114 0.7092628      4.248491 0.07 
1 1 1 -16 19 2  o 75.06088 1.465512  788.3263       30.73363 64.72311      -163.4 800.2068       44.83780 777.7980       42.20907 75.52770 2.126962 74.47562 2.030421 1.052086       2.940507 0.20 
1 1 1 -16 19 3  o 35.36686 1.628023  175.4458       16.04358 46.98969      -24.2  177.5287       24.13821 173.7975       21.47302 35.48621 2.449672 35.14100 2.198107 0.3452034      3.291286 0.07 
1 1 1 -16 19 4  o 75.99573 1.447884  808.0641       30.74211 57.25857      16.3   818.2415       45.55580 799.5541       41.65713 76.37218 2.137100 75.51746 1.976080 0.8547211      2.910685 0.19 
1 1 1 -16 19 5  o 76.75856 1.589728  824.6772       34.09263 37.73497      117.2  827.8636       58.13667 823.0070       42.08938 76.71568 2.716697 76.61593 1.967897 0.9975433E-01  3.354558 0.13 
1 1 1 -16 19 6  o 60.65553 1.418745  514.7808       24.04283 30.12178      -92.1  539.8478       37.24858 496.8784       31.47849 62.01275 2.153165 59.52400 1.895243 2.488754       2.868460 0.09 
1 1 1 -16 19 7  o 80.47950 1.687207  906.9549       37.93713 25.69111      126.5  1006.041       80.56608 878.7253       43.00306 84.38197 3.424482 79.18630 1.943741 5.195671       3.937665 0.10 
1 1 1 -16 19 8  o 36.17903 1.262728  183.3296       12.74416 30.71181      -58.6  202.4533       26.70906 177.6922       14.50139 37.87780 2.538503 35.60175 1.461003 2.276047       2.928912 0.06 
1 1 1 -16 19 9  o 20.04768 1.725196  56.71661       9.569139 49.43875      39.2   68.71108       25.12815 54.68214       10.34891 21.62172 4.310993 19.65939 1.908112 1.962326       4.714398 0.05 
1 1 1 -16 19 10 o 44.93853 1.249163  282.7823       15.66850 15.35613      89.3   305.2434       33.64171 276.5604       17.70615 46.51154 2.599187 44.42467 1.428413 2.086868       2.965828 0.04 
1 1 1 -16 19 11 o 22.59427 2.159159  72.33338       13.46434 19.31018      -167.6 54.03189       26.76352 78.53500       15.57947 19.05293 4.974862 23.51339 2.405376 -4.460466      5.525856 0.03 
1 1 1 -16 19 12 o 50.92297 1.260023  362.9673       17.92681 15.00916      174.9  409.6772       40.04428 351.2597       20.04796 53.85075 2.669896 50.05991 1.434887 3.790833       3.031047 0.05 
1 1 1 -16 19 13 o 41.25824 1.306380  238.6043       15.03984 39.03429      -94.7  265.9868       38.40668 233.6448       16.34520 43.21024 3.204134 40.81231 1.435705 2.397930       3.511086 0.10 
1 1 1 -16 19 14 o 30.73635 1.428751  132.6931       12.23573 53.05078      82.0   103.2364       34.62723 136.8959       13.07950 26.30034 4.892452 31.21125 1.504353 -4.910915      5.118512 0.11 
1 1 1 -16 19 15 o 74.51629 1.418393  778.6689       29.52966 9.488808      -150.7 928.5059       96.41667 763.1590       31.02037 79.99945 4.329880 73.75253 1.505425 6.246918       4.584121 0.05 
1 1 1 -16 19 16 o 14.43116 2.223969  30.08265       8.679212 42.56646      -28.8  55.15451       32.49372 28.15649       9.006436 18.98835 5.683264 13.91466 2.403581 5.073686       6.170631 0.05 
1 1 1 -16 19 17 o 8.934276 2.760828  11.38049       7.585912 15.24311      141.4  10.31672       31.19486 11.44735       7.820676 12.84642 5.319666 8.981653 2.807708 3.864770       6.015153 0.01 
1 1 1 -16 19 18 o 10.24397 2.767658  15.53015       8.107114 28.17195      -93.5  20.85414       32.90413 15.18606       8.364992 14.13393 5.602366 10.14612 2.839539 3.987810       6.280883 0.03 
1 1 1 -16 19 19 o 5.159859 2.342675  -4.140376      7.338798 18.47640      56.7   31.28121       31.19007 -6.216341      7.550790 15.09537 5.583277 4.950733 2.294510 10.14463       6.036369 0.01 
1 1 1 -16 19 20 o 17.38394 2.534722  44.28802       11.94875 16.98731      -65.3  49.02251       31.52873 43.49398       12.91192 17.41307 5.659429 17.14229 2.791942 0.2707825      6.310632 0.04 
1 1 1 -16 19 21 o 23.48171 1.357230  78.06958       8.866239 19.39741      24.0   95.02753       12.95435 63.12571       12.16076 25.78698 1.809547 20.90080 2.111429 4.886187       2.780754 0.06 
1 1 1 -16 19 22 o 13.70096 2.150442  27.65380       7.960922 12.17515      124.3  29.81489       8.390322 8.146866       25.20786 14.22718 2.180184 11.06304 4.693820 3.164139       5.175437 0.02 
1 1 1 -16 19 23 o 13.76718 3.859200  30.91910       15.43800 4.466737      -136.9 0.000000       0.000000 30.91910       15.43800 ?        ?        13.76718 3.859200 ?              ?        0.01 
1 1 1 -16 19 24 o 5.567627 2.311578  1.635922       5.911765 2.218462      -157.8 4.064196       7.140502 -3.655679      10.54080 6.559685 2.606691 6.265682 2.829814 0.2940030      3.847426 0.00 
1 1 1 -16 19 25 o 18.95597 3.007106  57.04405       15.39489 14.39773      -119.4 0.000000       0.000000 57.04405       15.39489 ?        ?        18.95597 3.007106 ?              ?        0.05 
1 1 1 -16 19 26 o 16.10299 3.435937  44.15450       14.98703 20.94223      110.1  0.000000       0.000000 44.15450       14.98703 ?        ?        16.10299 3.435937 ?              ?        0.06 
1 1 1 -16 19 27 f 27.20018 1.878789  111.0051       14.19005 1.869466      -126.9 123.4181       17.04330 82.95824       25.61878 28.37011 2.166606 20.25643 4.628273 8.113674       5.110292 0.01 
1 1 1 -16 19 28 o 11.13466 3.491709  23.22840       12.08559 11.11650      -126.4 27.57549       14.55350 13.57047       21.69254 11.79940 3.845777 9.563724 4.204190 2.235673       5.697825 0.02 
1 1 1 -16 19 29 o 7.246802 3.279914  1.834451       14.25006 16.34433      25.9   1.834451       14.25006 0.000000       0.000000 7.246802 3.279914 ?        ?        ?              ?        0.02 
1 1 1 -16 20 1  o 79.84887 1.487696  892.5272       33.18897 19.21540      96.7   907.3538       48.37998 879.3471       45.61459 80.38905 2.156008 79.15449 2.064373 1.234558       2.984963 0.07 
1 1 1 -16 20 2  o 52.01622 1.831146  379.6080       26.57018 36.85530      -40.0  408.4115       32.20083 318.1594       47.03281 53.91400 2.142002 47.31242 3.584749 6.601574       4.175955 0.09 
1 1 1 -16 20 3  o 30.83338 1.874949  133.7256       16.07547 46.37234      87.5   150.3714       26.20240 123.6786       20.35679 32.55503 2.911495 29.56789 2.487250 2.987139       3.829258 0.07 
1 1 1 -16 20 4  o 55.14246 1.458483  425.9118       22.45003 48.38416      63.8   462.0531       34.14899 398.4025       29.79316 57.35000 2.134973 53.26598 2.005544 4.084026       2.929218 0.13 
1 1 1 -16 20 5  o 10.99087 3.668187  16.15474       13.21369 52.96487      -128.0 55.03813       43.19764 12.14093       13.87895 19.87229 6.632380 10.24562 3.735208 9.626664       7.611848 0.03 
1 1 1 -16 20 6  o 71.87116 1.251017  722.7123       25.12053 45.74665      -165.9 752.8090       45.51341 709.5272       30.12465 73.19559 2.228177 71.18678 1.514649 2.008820       2.694241 0.18 
1 1 1 -16 20 7  o 23.52391 1.507246  77.80167       9.854020 96.78535      28.0   126.2600       23.88447 67.86141       10.81759 29.79567 2.906030 21.93293 1.780621 7.862743       3.408169 0.13 
1 1 1 -16 20 8  o 45.55932 1.360834  290.8049       17.30239 27.04744      111.6  284.5483       52.51244 291.5669       18.32572 44.49558 4.276710 45.61109 1.439873 -1.115509      4.512591 0.07 
1 1 1 -16 20 9  o 43.35064 1.469624  263.4930       17.77396 8.191628      -79.6  229.0119       32.43405 278.2923       21.24861 40.18764 2.908346 44.52420 1.711327 -4.336559      3.374480 0.02 
1 1 1 -16 20 10 o 40.98152 1.278736  235.3346       14.62339 19.04958      -117.6 240.6259       32.93340 234.0352       16.32052 41.18740 2.880095 40.85223 1.432121 0.3351746      3.216507 0.05 
1 1 1 -16 20 11 o 25.96666 1.484706  94.79104       10.72639 19.81608      -28.8  144.6856       31.28985 88.14678       11.41827 31.70254 3.596084 25.01866 1.642609 6.683884       3.953477 0.03 
1 1 1 -16 20 12 o 31.43736 1.369778  138.7345       12.00227 19.76610      108.0  197.1823       34.72459 130.8044       12.79060 37.08676 3.388656 30.50824 1.505240 6.578516       3.707930 0.04 
1 1 1 -16 20 13 o 79.53135 2.181835  891.9152       48.43515 11.58222      -112.4 908.6448       88.55066 884.7733       57.85734 79.40720 4.004285 79.04823 2.623358 0.3589706      4.787097 0.07 
1 1 1 -16 20 14 o 19.26976 1.786729  52.65938       9.509802 28.43472      -19.8  3.260956       31.39606 57.64936       9.978565 12.28109 5.225535 20.16898 1.789366 -7.887894      5.523409 0.05 
1 1 1 -16 20 15 o 44.11030 1.308827  273.2047       16.11211 18.96341      -159.9 270.4720       39.64651 273.7454       17.63396 43.30189 3.301983 44.13174 1.432067 -0.8298569     3.599153 0.08 
1 1 1 -16 20 16 o 27.31786 1.482949  105.2201       11.27593 19.18402      22.2   127.6697       34.83458 102.5925       11.91757 29.14322 4.416440 26.95501 1.589534 2.188210       4.693779 0.05 
1 1 1 -16 20 17 o 54.00260 1.273055  409.6380       19.20757 22.43279      129.5  430.3136       44.07644 404.7913       21.34047 54.65564 2.896773 53.62629 1.425610 1.029343       3.228569 0.13 
1 1 1 -16 20 18 o 5.848300 2.636926  -4.302927      9.108819 8.136920      4.6    -34.92878      32.64037 -1.716420      9.485666 9.461258 4.502724 6.378414 2.792706 3.082844       5.298465 0.00 
1 1 1 -16 20 19 o 18.75275 1.830415  50.35022       9.468202 20.31253      -9.0   70.43047       34.31907 48.69591       9.850500 20.53074 5.753578 18.41052 1.944395 2.120228       6.073247 0.05 
1 1 1 -16 20 20 o 19.74074 1.825770  55.90493       9.955728 24.49010      -119.5 42.43398       32.89668 57.26311       10.44556 16.23912 5.771975 19.96088 1.895742 -3.721762      6.075322 0.06 
1 1 1 -16 20 21 o 17.69069 1.461076  44.65899       7.157182 15.11138      82.9   49.90842       9.763542 38.56160       10.52259 18.57622 1.908327 16.13607 2.407632 2.440149       3.072198 0.04 
1 1 1 -16 20 22 o 14.43104 1.753493  30.25982       6.924966 7.919127      36.3   32.27427       8.872227 27.11942       11.07767 14.74697 2.222336 13.17541 3.066983 1.571558       3.787501 0.02 
1 1 1 -16 20 23 o 23.05729 1.659139  76.82818       10.61667 4.027200      -136.3 95.52731       13.71004 48.82013       16.77913 25.57558 1.932989 17.30272 3.588724 8.272854       4.076198 0.02 
1 1 1 -16 20 24 o 21.13065 2.026298  66.18053       11.81622 1.715876      -24.2  72.05221       12.67000 26.96525       32.74334 22.01893 2.084349 12.79477 5.385010 9.224158       5.774326 0.01 
1 1 1 -16 20 25 o 13.63873 2.366879  28.84399       8.692143 15.64476      -160.5 40.78116       11.45861 12.66550       13.33983 16.09111 2.640288 9.329854 3.605175 6.761258       4.468602 0.04 
1 1 1 -16 20 26 o 21.71441 2.097618  71.87411       12.56756 9.985353      58.4   70.22430       14.79011 76.15963       23.83734 21.03931 2.569347 19.76828 4.426339 1.271027       5.118009 0.04 
1 1 1 -16 20 27 o 10.69443 3.422120  21.00206       11.55719 17.80246      -51.0  19.07294       13.64631 25.89581       21.73480 10.13700 3.702510 11.09010 4.498665 -0.9531012     5.826368 0.04 
1 1 1 -16 20 28 o 10.97201 3.943439  25.36969       15.39885 7.329353      99.8   25.36969       15.39885 0.000000       0.000000 10.97201 3.943439 ?        ?        ?              ?        0.02 
1 1 1 -16 21 1  o 39.35627 1.704381  217.5502       18.69652 10.40624      59.8   253.6108       30.70928 196.3112       23.56784 42.35347 2.607840 37.30119 2.272226 5.052284       3.458879 0.02 
1 1 1 -16 21 2  o 48.18153 1.605025  325.6581       21.57579 18.20941      104.6  366.6662       36.24732 303.1557       26.85061 50.97059 2.553470 46.41887 2.075624 4.551727       3.290657 0.05 
1 1 1 -16 21 3  o 17.49994 2.614710  44.05381       12.39268 36.34707      -60.3  40.23106       19.67942 46.56597       15.95318 16.48625 4.246566 17.86501 3.318320 -1.378759      5.389301 0.03 
1 1 1 -16 21 4  o 84.49770 2.302796  1004.455       54.31330 54.45494      -139.3 1112.794       86.53851 934.0441       69.76482 88.53759 3.505340 81.25449 3.078680 7.283096       4.665370 0.24 
1 1 1 -16 21 5  o 89.16113 1.306725  1112.849       32.55148 49.39729      39.3   1308.172       60.31814 1032.589       38.66518 96.47590 2.237785 85.83916 1.612218 10.63673       2.758066 0.24 
1 1 1 -16 21 6  o 63.22943 1.373372  559.8258       24.26153 35.23537      -116.9 536.5286       39.04641 574.4766       30.96430 61.73248 2.267751 63.98314 1.733746 -2.250660      2.854569 0.13 
1 1 1 -16 21 7  o 58.42425 1.232920  477.7945       20.12514 7.689765      22.9   524.0370       39.18393 461.2253       23.45518 60.99114 2.303624 57.36003 1.464785 3.631111       2.729887 0.03 
1 1 1 -16 21 8  o 42.50360 1.451642  253.4101       17.21307 15.38705      -133.8 234.2973       32.22594 261.0397       20.36091 40.62327 2.857587 43.10766 1.693862 -2.484386      3.321893 0.04 
1 1 1 -16 21 9  o 18.22420 1.871907  47.12677       9.395759 48.14631      -97.6  20.01657       27.65517 50.66438       9.989995 13.69047 5.215923 18.89554 1.918907 -5.205068      5.557703 0.06 
1 1 1 -16 21 10 o 20.02232 1.721425  56.68916       9.536326 11.45504      54.9   70.06763       41.57215 55.94607       9.797587 21.45934 6.429631 19.88091 1.782799 1.578430       6.672221 0.02 
1 1 1 -16 21 11 o 38.11249 1.309648  203.7984       13.92474 15.81820      55.9   177.6441       34.29943 208.9597       15.23688 35.08758 3.547506 38.57862 1.416042 -3.491043      3.819682 0.04 
1 1 1 -16 21 12 o 6.185353 2.518598  2.122871       6.842887 24.55167      42.0   -17.76804      48.84806 2.521021       6.911034 13.51295 6.098403 6.304492 2.544181 7.208459       6.607828 0.01 
1 1 1 -16 21 13 o 21.54309 1.631838  65.61401       9.748859 26.27868      160.4  48.16568       32.68448 67.31792       10.21378 17.91613 5.757121 21.81344 1.689064 -3.897303      5.999781 0.05 
1 1 1 -16 21 14 o 11.88690 3.592038  20.66760       12.93478 52.62672      -49.9  -29.84029      31.56437 30.86108       14.18008 9.672241 4.550345 14.34118 3.556538 -4.668934      5.775344 0.06 
1 1 1 -16 21 15 f 13.83944 2.217990  27.81501       8.286522 29.50747      130.3  18.44402       31.34300 28.51924       8.592251 13.68748 5.454036 14.00466 2.273878 -0.3171749     5.909063 0.04 
1 1 1 -16 21 16 o 19.02481 1.772056  51.55984       9.310763 9.407741      -13.7  84.43843       32.06816 48.53305       9.729901 23.14787 5.096713 18.42192 1.918516 4.725948       5.445841 0.02 
1 1 1 -16 21 17 o 38.14288 1.673648  205.9870       17.79221 4.008986      -74.7  237.1872       42.83638 199.4822       19.55918 39.81079 3.901279 37.47114 1.874234 2.339645       4.328132 0.02 
1 1 1 -16 21 18 o 40.96453 1.360848  236.8022       15.55339 12.46028      -171.1 319.8781       45.38214 225.7457       16.55607 46.34669 3.531323 39.95708 1.485626 6.389610       3.831100 0.07 
1 1 1 -16 21 19 o 10.52152 2.685038  16.71342       7.918081 17.13999      -45.3  28.14927       32.74461 16.00320       8.160254 14.38649 5.623242 10.29665 2.774486 4.089837       6.270456 0.02 
1 1 1 -16 21 20 o 28.32358 1.509121  114.1939       11.89906 14.12429      173.2  173.7272       38.43787 107.8840       12.51376 33.02015 4.266078 27.48238 1.637176 5.537769       4.569438 0.06 
1 1 1 -16 21 21 o 23.90324 1.356585  81.33993       9.022524 6.179373      14.7   97.42708       13.28864 67.58112       12.28941 25.96862 1.843545 21.50989 2.070498 4.458731       2.772295 0.02 
1 1 1 -16 21 22 o 6.317581 2.203480  5.378351       4.777701 2.381788      -25.7  5.764658       5.499941 4.190406       9.644716 6.611648 2.359014 7.275360 2.979556 -0.6637115     3.800355 0.00 
1 1 1 -16 21 23 o 7.588451 2.394165  8.651372       5.673642 22.52756      175.6  10.69423       6.921896 4.468811       9.904377 8.362885 2.645220 7.326303 3.011991 1.036583       4.008650 0.03 
1 1 1 -16 21 24 o 6.527695 2.491595  5.130841       6.318040 5.472903      -55.2  3.652798       7.929598 7.700425       10.45536 6.588096 2.700288 7.984521 3.160204 -1.396425      4.156734 0.01 
1 1 1 -16 21 25 o 10.10971 3.330698  17.55540       10.90342 8.537635      103.0  17.55540       10.90342 0.000000       0.000000 10.10971 3.330698 ?        ?        ?              ?        0.02 
1 1 1 -16 21 26 o 13.08878 3.662778  32.30631       13.91909 14.03082      2.2    32.30631       13.91909 0.000000       0.000000 13.08878 3.662778 ?        ?        ?              ?        0.04 
1 1 1 -16 21 27 o 12.41761 4.864950  40.33329       24.55618 2.436043      -145.5 40.33329       24.55618 0.000000       0.000000 12.41761 4.864950 ?        ?        ?              ?        0.01 
1 1 1 -16 22 1  o 47.21309 1.869513  313.6620       24.61174 2.560221      38.7   265.8330       55.11979 325.5725       27.50601 42.62372 4.706857 48.06702 2.052914 -5.443302      5.135072 0.01 
1 1 1 -16 22 2  o 64.13737 1.767498  577.9736       31.64220 13.72923      -41.5  693.6103       72.61317 550.8683       35.15562 69.58640 3.748749 62.56031 2.013962 7.026089       4.255486 0.06 
1 1 1 -16 22 3  o 51.82750 1.498241  376.8857       21.67188 11.59379      -67.7  387.0295       33.69068 369.7256       28.30531 52.36450 2.308504 51.24833 1.980595 1.116173       3.041702 0.04 
1 1 1 -16 22 4  o 84.58909 1.294558  1002.236       30.59474 25.85812      -72.7  1135.715       55.65476 944.4312       36.62520 89.81425 2.217921 82.05624 1.597562 7.758018       2.733382 0.14 
1 1 1 -16 22 5  o 50.76156 1.847896  362.4282       26.16363 33.14034      159.6  389.3018       33.19467 318.3503       42.51241 52.52314 2.267416 47.23030 3.241344 5.292835       3.955690 0.11 
1 1 1 -16 22 6  o 30.22548 1.512023  128.4303       12.72803 22.80722      68.2   141.5133       27.31787 124.8027       14.38480 31.41589 3.155003 29.76424 1.737362 1.651648       3.601732 0.05 
1 1 1 -16 22 7  o 14.63273 2.061288  30.71398       8.193811 40.31398      -20.9  31.66231       26.08743 30.61019       8.630579 15.15835 5.154416 14.58452 2.185264 0.5738297      5.598516 0.04 
1 1 1 -16 22 8  o 32.68791 1.418478  150.1099       12.92366 24.81467      -79.7  83.41534       29.40191 166.0815       14.38812 23.59637 4.625269 34.37469 1.501771 -10.77832      4.862965 0.06 
1 1 1 -16 22 9  o 80.67274 1.302328  912.3052       29.35338 19.77225      136.1  910.4243       54.41185 913.0774       34.86121 80.21008 2.430833 80.64950 1.547141 -0.4394226     2.881423 0.13 
1 1 1 -16 22 10 o 28.16844 1.508093  111.7205       11.82539 19.52158      28.9   69.15096       47.10976 114.5832       12.21654 21.20071 6.919814 28.52351 1.538668 -7.322794      7.088817 0.05 
1 1 1 -16 22 11 o 11.24608 2.473458  18.61591       7.559961 6.137549      113.5  12.82186       39.24720 18.83917       7.704241 14.32242 5.952018 11.31031 2.504226 3.012119       6.457373 0.01 
1 1 1 -16 22 12 o 19.60589 1.666826  54.48621       9.043877 12.11966      46.7   46.29980       30.56081 55.27195       9.467951 17.47439 5.561905 19.73599 1.734694 -2.261599      5.826144 0.02 
1 1 1 -16 22 13 o 33.74530 1.354596  160.2234       12.74531 10.13673      162.0  177.2596       35.64397 157.7258       13.64762 34.71505 3.733622 33.46082 1.463394 1.254234       4.010169 0.03 
1 1 1 -16 22 14 f 15.50825 1.987182  34.58415       8.412563 17.74313      -105.5 78.86227       33.52761 31.60919       8.690581 22.25117 5.439529 14.77410 2.170037 7.477071       5.856410 0.03 
1 1 1 -16 22 15 o 9.793917 2.644979  14.22875       7.406156 13.46974      53.6   -14.44435      30.99446 15.96505       7.627100 10.44923 4.771282 10.35526 2.631294 0.9397411E-01  5.448747 0.01 
1 1 1 -16 22 16 o 16.23514 5.665034  40.60181       31.58146 18.44233      -128.3 40.60181       31.58146 0.000000       0.000000 16.23514 5.665034 ?        ?        ?              ?        0.04 
1 1 1 -16 22 17 o 29.51835 1.488028  123.4235       12.23238 23.76568      45.9   157.8575       40.47088 119.9615       12.83259 31.60238 4.728788 29.07313 1.585839 2.529255       4.987617 0.09 
1 1 1 -16 22 18 o 13.07486 2.461723  25.49877       8.662766 11.94070      -50.8  46.67356       34.03783 24.03224       8.957729 16.68275 5.876676 12.63743 2.623016 4.045324       6.435490 0.02 
1 1 1 -16 22 19 f 7.952980 2.839522  8.329475       7.970049 12.26037      -56.5  0.000000       0.000000 8.329475       7.970049 ?        ?        7.952980 2.839522 ?              ?        0.01 
1 1 1 -16 22 20 o 3.912299 1.923327  -14.47990      7.322431 26.93608      119.3  -14.23123      36.76185 -14.49017      7.472160 10.69421 4.992194 3.974352 1.951639 6.719853       5.360121 0.01 
1 1 1 -16 22 21 o 8.463243 2.092879  10.88096       4.920677 14.41774      -39.9  7.785341       5.743098 19.42754       9.542642 7.329743 2.417392 11.05824 3.009086 -3.728500      3.859843 0.02 
1 1 1 -16 22 22 o 11.96586 1.993248  21.49508       6.429412 7.772122      -104.5 26.37808       8.014637 12.67952       10.76875 13.16396 2.260556 9.218421 3.299575 3.945535       3.999663 0.02 
1 1 1 -16 22 23 o 7.004227 2.450525  6.994465       5.911740 14.95635      164.6  6.873979       7.146324 7.255662       10.52200 7.185313 2.669753 7.908471 3.157151 -0.7231579     4.134632 0.02 
1 1 1 -16 22 24 o 6.953433 2.725204  5.844221       7.707900 8.614008      59.9   14.92341       9.017845 -18.77535      14.84976 9.471037 3.022049 5.887879 2.860501 3.583158       4.161159 0.01 
1 1 1 -16 22 25 o 11.32649 3.299629  23.07395       11.07582 4.059886      1.3    35.80190       13.29878 -5.742528      20.01027 14.08763 3.414771 7.740741 3.635814 6.346892       4.987966 0.01 
1 1 1 -16 23 1  o 26.44816 2.339040  99.58704       17.10600 22.33319      -38.5  99.13356       45.02919 99.66353       18.49231 25.11040 6.400398 26.41502 2.536853 -1.304617      6.884818 0.04 
1 1 1 -16 23 2  o 23.30272 2.421450  77.57511       15.53536 7.716386      168.7  179.1699       47.97170 65.67200       16.42024 34.57187 5.121164 21.32976 2.824763 13.24211       5.848556 0.01 
1 1 1 -16 23 3  o 5.630973 2.261818  2.101063       5.434683 41.04729      159.2  -11.12030      21.26959 3.024545       5.621280 8.808524 3.994875 5.959455 2.329736 2.849069       4.624575 0.02 
1 1 1 -16 23 4  o 42.32595 1.296416  251.3865       15.31262 8.436304      157.4  228.9442       28.97730 260.0814       18.03662 40.11621 2.599391 43.01954 1.502956 -2.903328      3.002617 0.03 
1 1 1 -16 23 5  f 9.823439 2.546573  14.17778       7.046482 8.354491      -61.6  -6.714500      22.81321 16.38124       7.408756 9.585341 4.257822 10.54754 2.543804 -0.9621964     4.959838 0.01 
1 1 1 -16 23 6  o 45.88275 1.277396  295.3946       16.35923 25.59491      171.4  339.3265       34.26989 282.4290       18.61743 48.87615 2.518091 44.82804 1.488544 4.048111       2.925158 0.10 
1 1 1 -16 23 7  o 44.88745 1.480768  283.2245       18.54505 0.9702465     49.3   306.1671       35.07000 274.3187       21.84994 46.33773 2.720855 44.11511 1.776401 2.222622       3.249409 0.00 
1 1 1 -16 23 8  o 38.12856 1.314089  204.1973       13.97772 10.49700      107.6  247.6724       34.04417 195.3827       15.32937 41.56113 2.951064 37.26899 1.475111 4.292149       3.299201 0.04 
1 1 1 -16 23 9  o 31.90339 1.433335  143.2424       12.74339 20.01596      162.5  274.0448       50.99421 134.5298       13.16096 43.06968 4.294981 30.89993 1.529222 12.16975       4.559099 0.06 
1 1 1 -16 23 10 o 31.42478 1.375676  138.9644       12.04885 20.26140      -2.4   145.5084       34.02312 138.0260       12.88380 31.35462 3.972902 31.30081 1.477424 0.5380630E-01  4.238718 0.06 
1 1 1 -16 23 11 o 29.77197 1.383290  124.8292       11.47474 15.60402      -142.2 140.2127       33.49860 122.7842       12.21364 30.70119 4.000406 29.50815 1.486253 1.193039       4.267575 0.05 
1 1 1 -16 23 12 o 19.36671 1.653892  53.26372       8.863423 14.55992      48.9   67.33556       31.68507 52.06909       9.231990 20.55375 5.435313 19.12868 1.746678 1.425064       5.709073 0.03 
1 1 1 -16 23 13 o 18.63883 1.726153  49.48829       8.886842 5.596758      -3.3   124.0745       41.07053 45.82460       9.102487 27.89875 5.464661 17.90422 1.846112 9.994530       5.768071 0.01 
1 1 1 -16 23 14 f 5.135795 2.383295  -6.792891      8.185594 25.58212      -149.1 -25.55794      30.91520 -5.378164      8.488550 9.637884 4.524464 5.448413 2.491291 4.189471       5.165008 0.01 
1 1 1 -16 23 15 o 8.575198 2.774877  10.43423       7.584422 20.73673      90.9   -13.26528      30.67304 11.97760       7.827486 10.35026 4.733820 9.071799 2.804634 1.278464       5.502275 0.02 
1 1 1 -16 23 16 o 14.45001 2.202371  30.59123       8.610700 32.31882      -105.1 1.121197       33.16180 32.72181       8.916530 11.77341 5.186007 14.95519 2.199649 -3.181787      5.633217 0.06 
1 1 1 -16 23 17 o 26.41232 2.347866  101.7610       17.14533 9.597696      55.6   97.58669       38.12355 102.8193       19.19617 23.48366 5.836064 26.40688 2.637106 -2.923223      6.404215 0.04 
1 1 1 -16 23 18 o 26.99700 1.656590  104.3817       12.43498 18.76954      83.8   0.000000       0.000000 104.3817       12.43498 ?        ?        26.99700 1.656590 ?              ?        0.07 
1 1 1 -16 23 19 o 18.11757 1.905410  47.89253       9.500732 13.82825      -163.0 74.89922       40.70996 46.33690       9.770531 19.02971 6.439268 17.77930 2.001690 1.250410       6.743214 0.04 
1 1 1 -16 23 20 o 9.991338 2.885549  15.70246       8.503823 9.226983      -20.9  -10.31058      39.21408 16.98613       8.711117 10.86555 5.099168 10.36949 2.896102 0.4960651      5.864207 0.02 
1 1 1 -16 23 21 o 15.29240 1.659298  34.19654       6.975941 7.247990      -30.0  39.76360       9.126051 26.37143       10.81971 16.32358 2.045857 12.74899 3.073706 3.574587       3.692316 0.02 
1 1 1 -16 23 22 o 12.72529 1.966616  24.42457       6.766749 15.75195      155.3  28.40604       8.600763 17.95617       10.96261 13.53901 2.359449 10.37788 3.334141 3.161129       4.084543 0.04 
1 1 1 -16 23 23 o 8.954288 2.572687  12.97251       6.776245 17.48836      50.1   18.62391       8.724920 4.381756       10.75718 10.56438 2.878339 7.304286 3.081059 3.260096       4.216368 0.03 
1 1 1 -16 23 24 o 8.462333 3.004697  11.70051       8.912567 1.714732      -146.8 2.563248       10.91841 29.94711       15.42915 6.931218 3.016141 12.31208 3.955462 -5.380863      4.974212 0.00 
1 1 1 -16 23 25 o 8.985476 4.016203  9.963009       20.62559 6.444478      -28.0  0.000000       0.000000 9.963009       20.62559 ?        ?        8.985476 4.016203 ?              ?        0.01 
1 1 1 -16 24 1  o 15.51887 2.711298  35.23989       11.32806 22.20681      160.0  40.13530       18.63438 32.37027       14.26699 16.28143 4.099642 14.69854 3.520554 1.582894       5.403829 0.03 
1 1 1 -16 24 2  o 26.70550 1.401206  100.4178       10.41817 22.72349      -138.3 100.1022       22.18688 100.5070       11.79997 26.27468 3.080820 26.68736 1.589781 -0.4126797     3.466822 0.05 
1 1 1 -16 24 3  o 38.43193 1.371089  207.6283       14.69847 31.02107      39.7   216.7513       27.73185 204.0642       17.33342 38.97033 2.561226 38.05018 1.634295 0.9201431      3.038223 0.10 
1 1 1 -16 24 4  o 21.55799 1.653294  65.77792       9.881938 14.32449      -117.5 116.3974       44.41753 63.14195       10.13597 27.12266 6.018820 21.10513 1.734248 6.017529       6.263690 0.03 
1 1 1 -16 24 5  o 8.897042 2.455276  11.58815       6.302285 8.956054      49.4   40.78064       24.24595 9.472863       6.526624 16.39154 4.910037 8.191589 2.565541 8.199955       5.539897 0.01 
1 1 1 -16 24 6  o 29.80760 1.390507  125.0730       11.54815 5.999225      54.5   122.1193       28.26265 125.6650       12.65256 28.84422 3.584144 29.85575 1.521860 -1.011528      3.893860 0.02 
1 1 1 -16 24 7  o 18.44042 1.725663  48.33434       8.787464 27.00152      -107.4 95.39051       39.03904 45.82288       9.018916 24.49322 5.795763 17.93202 1.825603 6.561205       6.076488 0.05 
1 1 1 -16 24 8  o 31.55047 2.388605  142.3393       20.89886 12.37988      -16.2  137.3025       32.57029 145.8644       27.24773 30.40187 3.926092 31.68909 3.117919 -1.287226      5.013543 0.04 
1 1 1 -16 24 9  o 15.94494 1.905427  36.44211       8.320573 15.90690      97.1   57.62741       31.10794 34.80967       8.635196 19.06462 5.522856 15.55039 2.036447 3.514231       5.886344 0.03 
1 1 1 -16 24 10 o 30.97452 1.393347  135.2389       12.02712 20.92066      -118.8 109.7406       33.52116 139.0063       12.88504 26.69015 4.665020 31.38733 1.473446 -4.697189      4.892183 0.07 
1 1 1 -16 24 11 o 22.63836 1.543633  72.59780       9.704961 10.40089      -131.0 69.22137       31.89288 72.94236       10.18812 20.69042 5.444457 22.67671 1.618707 -1.986294      5.679993 0.03 
1 1 1 -16 24 12 o 11.01346 2.476341  18.05562       7.434264 12.56711      -35.9  58.21991       32.15385 15.78727       7.641313 18.85666 5.655695 10.28169 2.645008 8.574969       6.243633 0.02 
1 1 1 -16 24 13 o 8.799873 3.015643  10.53946       8.932848 4.068950      56.0   -63.05268      31.20111 17.11018       9.323111 7.835306 3.874156 10.67677 3.001233 -2.841461      4.900662 0.00 
1 1 1 -16 24 14 o 19.34540 1.717412  53.52842       9.186098 14.93794      108.4  118.2881       39.47418 49.82059       9.445415 26.64444 5.485552 18.62598 1.839032 8.018461       5.785613 0.04 
1 1 1 -16 24 15 o 32.11952 1.413906  146.2358       12.65712 21.04873      -67.7  151.4981       40.05346 145.6520       13.34074 30.48768 4.865703 32.02794 1.494996 -1.540260      5.090195 0.10 
1 1 1 -16 24 16 o 25.83620 1.565288  95.25221       11.24583 6.703263      108.5  129.8037       38.48566 92.02659       11.75905 27.65695 5.170679 25.35689 1.669119 2.300056       5.433404 0.02 
1 1 1 -16 24 17 o 14.13743 2.339016  29.89433       8.915998 14.95989      -7.4   27.82462       37.95354 30.01523       9.172696 14.05790 5.848507 14.14004 2.408079 -0.8213997E-01 6.324862 0.03 
1 1 1 -16 24 18 o 23.66608 1.645752  80.75536       10.81403 15.32692      -156.7 163.6630       44.64470 75.58776       11.14595 29.69759 5.585651 22.84182 1.760092 6.855774       5.856400 0.06 
1 1 1 -16 24 19 o 15.03242 3.280236  36.62850       13.38861 6.306134      -91.3  43.06419       40.21720 35.82635       14.19850 14.71926 6.062271 14.72727 3.502167 -0.8009911E-02 7.001164 0.02 
1 1 1 -16 24 20 o 6.392287 2.694180  2.110706       8.214580 7.091924      42.8   -0.8101032     32.47649 2.310347       8.490678 10.38219 4.793036 6.512489 2.741636 3.869700       5.521753 0.01 
1 1 1 -16 24 21 o 15.67358 1.836095  36.58242       7.888109 4.061135      -101.4 45.95913       10.04640 21.50955       12.73747 17.42792 2.105913 11.14981 3.595015 6.278118       4.166413 0.01 
1 1 1 -16 24 22 o 11.57402 2.204757  20.94258       6.869182 10.55539      82.6   31.73515       9.093162 6.597347       10.48350 14.19830 2.376176 7.633680 3.113991 6.564620       3.917034 0.03 
1 1 1 -16 24 23 o 24.67847 1.744666  91.18507       11.95179 8.948622      -76.9  109.2879       15.72601 66.43064       18.38958 26.59624 2.134251 19.16685 3.565262 7.429392       4.155252 0.05 
1 1 1 -16 24 24 o 10.19514 4.303910  20.93053       21.01781 5.950692      -30.8  0.000000       0.000000 20.93053       21.01781 ?        ?        10.19514 4.303910 ?              ?        0.01 
1 1 1 -16 25 1  o 10.74120 2.272380  16.99941       6.606199 9.920146      -7.0   -2.067036      19.11773 19.58480       7.039861 9.104588 3.975986 11.54860 2.262808 -2.444008      4.574797 0.01 
1 1 1 -16 25 2  o 18.46502 1.652412  48.44574       8.434688 6.567854      44.6   42.66224       21.31423 49.51962       9.184444 16.62277 4.486119 18.64435 1.784943 -2.021572      4.828176 0.01 
1 1 1 -16 25 3  o 23.36979 1.491056  77.17947       9.684748 28.63962      -6.8   84.85808       24.42914 75.74760       10.54915 23.81411 3.799242 23.12253 1.643660 0.6915855      4.139548 0.06 
1 1 1 -16 25 4  o 25.38021 1.512780  91.01364       10.67842 33.34457      148.7  86.31934       33.37618 91.54896       11.27084 23.37894 5.239738 25.43928 1.593780 -2.060339      5.476768 0.08 
1 1 1 -16 25 5  o 11.19337 2.277844  18.44405       6.880929 11.42552      11.2   33.97392       39.75615 17.96447       6.986367 16.20845 6.234122 11.03278 2.339174 5.175663       6.658529 0.01 
1 1 1 -16 25 6  o 19.45124 1.710375  53.82114       9.200446 17.54355      75.7   52.84195       37.29559 53.88459       9.493859 18.31973 6.163320 19.45127 1.766201 -1.131542      6.411394 0.04 
1 1 1 -16 25 7  o 23.37413 1.550029  77.35660       10.06528 8.702151      161.3  116.1570       30.42154 72.58705       10.66599 27.74161 4.043891 22.60756 1.701117 5.134056       4.387124 0.02 
1 1 1 -16 25 8  o 31.03975 1.377769  135.8918       11.91851 24.35032      -51.3  193.5291       33.77707 127.6948       12.73785 36.25568 3.373232 30.05523 1.521882 6.200449       3.700651 0.09 
1 1 1 -16 25 9  o 16.67419 1.845079  39.87071       8.451847 13.31233      111.2  74.40427       30.60281 37.01918       8.793873 21.48939 5.161969 16.02064 2.008706 5.468748       5.539027 0.02 
1 1 1 -16 25 10 o 23.35205 1.768433  77.71537       11.45207 16.62276      -132.2 110.6511       31.82515 72.81624       12.27429 26.68761 4.423036 22.54617 1.968269 4.141441       4.841212 0.05 
1 1 1 -16 25 11 o 15.67098 2.231750  35.82825       9.495464 23.69450      56.4   107.4497       32.05619 28.93960       9.941626 26.10501 4.561110 13.93396 2.650538 12.17105       5.275327 0.04 
1 1 1 -16 25 12 o 46.63803 1.290196  306.9789       16.79536 22.41989      -27.6  336.8597       42.62020 301.4857       18.27409 47.61892 3.222484 46.16953 1.418355 1.449383       3.520814 0.14 
1 1 1 -16 25 13 o 4.744011 2.174750  -4.278084      6.523705 6.688447      -94.2  26.37263       30.50266 -5.747308      6.678230 13.86750 5.425297 4.596840 2.139812 9.270660       5.832036 0.00 
1 1 1 -16 25 14 o 26.57906 1.486355  100.5616       10.99359 17.77253      145.9  153.9616       38.39822 95.79353       11.47390 30.72953 4.614883 25.90337 1.593126 4.826157       4.882131 0.07 
1 1 1 -16 25 15 o 8.893836 2.824907  11.74963       7.887055 21.11961      48.3   0.000000       0.000000 11.74963       7.887055 ?        ?        8.893836 2.824907 ?              ?        0.03 
1 1 1 -16 25 16 o 6.694497 2.707503  3.616194       7.845979 18.93326      -176.6 -2.778643      34.22833 3.970839       8.060605 11.00801 5.021675 6.835271 2.751428 4.172734       5.726044 0.02 
1 1 1 -16 25 17 o 16.96211 2.067375  42.62438       9.595222 15.21852      -65.4  107.4218       39.52390 38.56622       9.891127 22.96055 6.069956 16.03056 2.272028 6.929995       6.481240 0.04 
1 1 1 -16 25 18 o 19.02378 1.916649  53.34588       10.04837 10.41556      23.8   80.83845       38.54808 51.34159       10.40821 18.91539 6.263900 18.59828 2.036300 0.3171158      6.586575 0.04 
1 1 1 -16 25 19 o 15.97023 2.213348  38.71185       9.610642 6.755402      -6.2   21.17879       32.43730 40.39909       10.06245 11.95944 5.201504 16.28513 2.273451 -4.325689      5.676639 0.02 
1 1 1 -16 25 20 o 7.922359 2.482657  9.793638       6.110832 12.27947      -136.1 9.793638       6.110832 0.000000       0.000000 7.922359 2.482657 ?        ?        ?              ?        0.02 
1 1 1 -16 25 21 o 18.30954 1.634943  49.61487       8.275647 9.765729      141.6  83.18303       11.96149 18.79395       11.46158 23.58111 1.829869 10.33765 3.415286 13.24346       3.874610 0.04 
1 1 1 -16 25 22 o 4.973349 2.254102  -2.168942      6.758737 14.30912      39.8   -5.743976      7.828036 8.301203       13.39643 4.863894 2.281227 8.205698 3.448466 -3.341804      4.134720 0.01 
1 1 1 -16 25 23 o 11.21474 4.013172  26.53878       15.92933 8.910685      -88.0  0.000000       0.000000 26.53878       15.92933 ?        ?        11.21474 4.013172 ?              ?        0.02 
1 1 1 -16 26 1  o 28.40977 2.593335  117.0817       20.35762 23.07925      167.4  129.7460       23.87799 83.37838       38.95335 29.78126 2.906704 22.19717 6.095680 7.584089       6.753239 0.07 
1 1 1 -16 26 2  o 13.68206 1.886613  27.04655       7.020064 12.84883      15.3   20.70907       21.74801 27.78368       7.417100 12.56525 4.659491 13.84989 1.972487 -1.284636      5.059798 0.02 
1 1 1 -16 26 3  o 29.00414 1.399348  118.8336       11.30611 11.97517      -63.9  142.6666       27.85003 114.1307       12.37142 31.07027 3.256593 28.38321 1.566153 2.687069       3.613617 0.04 
1 1 1 -16 26 4  o 22.07724 1.582748  69.21361       9.697869 14.33127      124.6  109.1978       34.01917 65.67686       10.11769 26.29800 4.807187 21.47581 1.700106 4.822182       5.098961 0.04 
1 1 1 -16 26 5  o 36.41101 1.344134  187.0221       13.65024 9.832099      -21.4  224.2430       33.19009 179.4446       14.97538 39.10906 3.061921 35.61974 1.508205 3.489315       3.413216 0.04 
1 1 1 -16 26 6  o 21.60994 1.587207  66.37643       9.516072 24.03381      -134.5 95.01056       30.56714 63.30342       10.01369 24.53595 4.628713 21.07038 1.715867 3.465569       4.936515 0.06 
1 1 1 -16 26 7  o 32.05408 1.448861  145.3559       12.94186 10.84662      33.1   181.6908       47.01749 142.3773       13.46188 33.60924 5.172778 31.70203 1.524342 1.907204       5.392704 0.04 
1 1 1 -16 26 8  o 13.83318 2.072734  27.91004       7.764420 26.08843      -125.6 26.51022       29.87186 28.01147       8.040791 14.03754 5.402638 13.83762 2.149555 0.1999273      5.814558 0.05 
1 1 1 -16 26 9  o 11.46618 2.426168  19.65323       7.529464 33.13652      53.5   34.91585       30.04897 18.63074       7.777587 15.07486 5.496017 11.13074 2.555110 3.944120       6.060923 0.05 
1 1 1 -16 26 10 o 15.72014 2.160189  36.12494       9.237044 10.79819      163.1  -0.3566181     29.64104 40.04885       9.721123 11.02678 4.878021 16.56830 2.150748 -5.541522      5.331117 0.02 
1 1 1 -16 26 11 o 23.62836 2.381358  81.71373       15.50637 10.47129      19.6   98.15761       30.32557 75.89227       18.04358 24.55194 4.589618 22.49986 2.940636 2.052078       5.450865 0.03 
1 1 1 -16 26 12 o 15.22675 2.009705  33.89064       8.341146 18.15570      -114.9 46.28407       28.27878 32.70963       8.729528 16.31987 5.363317 14.90507 2.159064 1.414795       5.781585 0.04 
1 1 1 -16 26 13 o 20.43196 1.696867  60.11744       9.599203 3.430931      15.7   82.02248       37.34915 58.56815       9.932868 20.70534 6.066925 20.13362 1.784256 0.5717201      6.323855 0.01 
1 1 1 -16 26 14 o 16.72735 2.000207  41.08431       9.162798 11.19913      101.0  12.54686       37.24076 42.92319       9.453404 12.48239 5.497103 17.09479 2.018171 -4.612395      5.855865 0.03 
1 1 1 -16 26 15 o 10.92980 2.775990  18.73298       8.491784 19.10155      -151.1 16.42932       35.71499 18.87101       8.742496 12.42255 5.429475 10.95313 2.835068 1.469422       6.125096 0.04 
1 1 1 -16 26 16 o 11.28022 2.711754  20.03272       8.440444 10.27695      -58.9  28.66490       37.09371 19.56137       8.667820 13.30146 5.670480 11.11576 2.794427 2.185699       6.321643 0.02 
1 1 1 -16 26 17 f 20.08719 1.857834  59.45181       10.30835 2.977125      -151.1 92.25858       37.04356 56.69808       10.73227 20.37323 6.061041 19.53698 1.994112 0.8362541      6.380651 0.01 
1 1 1 -16 26 18 o 15.60809 2.909181  39.31390       12.21958 4.273181      86.7   31.72045       33.75295 40.45926       13.10880 12.76500 5.424289 15.70139 3.098302 -2.936393      6.246790 0.01 
1 1 1 -16 26 19 o 24.12425 1.655920  85.65660       11.09333 4.170035      -168.3 72.70304       34.56482 87.14409       11.71296 16.77930 5.921015 24.27095 1.738826 -7.491650      6.171056 0.02 
1 1 1 -16 26 20 f 6.722508 2.300908  6.761731       5.199916 1.702612      36.4   8.852917       6.308701 2.330601       9.183346 7.529270 2.534880 6.522215 2.801819 1.007055       3.778334 0.00 
1 1 1 -16 26 21 o 6.168861 2.896777  -6.840727      12.68839 3.077686      -126.9 0.000000       0.000000 -6.840727      12.68839 ?        ?        6.168861 2.896777 ?              ?        0.00 
1 1 1 -16 26 22 o 7.391102 3.491643  -5.058848      18.93798 10.27576      -32.6  0.000000       0.000000 -5.058848      18.93798 ?        ?        7.391102 3.491643 ?              ?        0.02 
1 1 1 -16 26 23 o 7.562274 3.643185  -7.594956      22.84566 9.977419      156.4  0.000000       0.000000 -7.594956      22.84566 ?        ?        7.562274 3.643185 ?              ?        0.02 
1 1 1 -16 27 1  o 18.63853 1.653124  49.70277       8.519317 2.922772      145.8  53.94682       20.98615 48.86538       9.321981 18.39068 4.179547 18.42955 1.834782 -0.3887367E-01 4.564541 0.01 
1 1 1 -16 27 2  o 13.68852 2.184737  27.53419       8.074672 8.500116      -23.1  -5.110411      27.61948 30.58512       8.443571 10.30725 4.624182 14.45053 2.157346 -4.143275      5.102666 0.01 
1 1 1 -16 27 3  o 8.376893 2.744745  9.970763       7.408534 17.47022      -145.5 0.2577307      22.70139 11.12853       7.837645 9.900199 4.327840 8.777951 2.819067 1.122248       5.165011 0.02 
1 1 1 -16 27 4  o 16.23719 1.787838  37.97322       7.976472 14.49544      73.6   31.82072       24.99371 38.67092       8.416594 14.31600 5.036372 16.36329 1.874819 -2.047293      5.374010 0.03 
1 1 1 -16 27 5  o 10.92866 2.362328  17.88131       7.002414 21.48666      -90.3  16.08411       26.10986 18.02059       7.268696 12.20654 4.938262 10.95476 2.437712 1.251781       5.507166 0.03 
1 1 1 -16 27 6  o 14.13742 2.044910  29.21261       7.842744 20.89122      35.9   33.59960       26.79377 28.80152       8.201974 14.59941 5.207016 13.99892 2.167028 0.6004953      5.639949 0.04 
1 1 1 -16 27 7  o 4.419143 2.025956  -3.754645      5.662799 14.46325      53.3   52.85144       26.62039 -6.437565      5.795444 17.62688 5.109773 4.079991 1.928672 13.54689       5.461644 0.01 
1 1 1 -16 27 8  o 21.83444 1.833651  68.64993       11.08262 27.17017      -149.4 101.9408       38.41906 65.62823       11.57466 23.89014 5.812203 21.29732 1.967468 2.592815       6.136174 0.09 
1 1 1 -16 27 9  o 45.70829 1.445646  296.8321       18.43832 23.16365      61.6   0.000000       0.000000 296.8321       18.43832 ?        ?        45.70829 1.445646 ?              ?        0.16 
1 1 1 -16 27 10 o 26.93754 1.605541  103.8783       12.02860 11.71205      -168.7 0.000000       0.000000 103.8783       12.02860 ?        ?        26.93754 1.605541 ?              ?        0.05 
1 1 1 -16 27 11 o 7.288135 2.652974  6.798164       6.997750 25.05262      -80.7  -0.1849470     24.57083 7.414565       7.300066 9.891311 4.404754 7.523814 2.713741 2.367496       5.173611 0.03 
1 1 1 -16 27 12 o 5.697587 2.436602  0.4835221      6.887875 14.78784      -176.1 -13.78054      32.32976 1.161762       7.049729 9.974178 4.664430 5.896628 2.491118 4.077550       5.287965 0.01 
1 1 1 -16 27 13 o 28.86134 2.286200  123.6622       18.28444 17.57694      152.3  172.8297       39.92237 110.6110       20.56852 31.48511 4.680537 26.91832 2.774622 4.566784       5.441135 0.09 
1 1 1 -16 27 14 o 13.83756 2.388370  29.21444       8.900012 17.99660      -12.9  -43.73259      32.60721 35.08642       9.251289 8.327260 4.086692 15.26661 2.235152 -6.939351      4.657999 0.05 
1 1 1 -16 27 15 o 16.33154 2.124799  40.04326       9.465537 5.989924      -73.6  44.42009       31.70083 39.61485       9.917979 14.62156 5.581091 16.17352 2.256186 -1.551960      6.019880 0.02 
1 1 1 -16 27 16 o 4.310394 2.080523  -10.50053      7.536190 14.19096      77.5   -25.01733      30.62595 -9.564858      7.775268 8.620431 4.168990 4.502382 2.157661 4.118049       4.694250 0.01 
1 1 1 -16 27 17 o 9.630539 3.341256  15.27224       10.97809 6.318545      127.7  -20.81595      30.97369 20.45706       11.74025 8.699071 4.203505 10.87981 3.445449 -2.180737      5.435124 0.01 
1 1 1 -16 27 18 o 12.59268 2.730447  26.04595       9.329098 12.78389      -121.1 46.29161       30.91209 24.01720       9.785359 13.62400 5.420457 11.93269 2.951643 1.691308       6.171998 0.03 
1 1 1 -16 27 19 f 4.667881 2.211809  -7.084008      7.707924 1.252407      92.1   5.906764       24.24111 -8.545161      8.129855 9.183632 4.203291 4.661896 2.226567 4.521736       4.756602 0.00 
1 1 1 -16 27 20 o 5.828003 2.735215  -6.413220      11.28575 1.004305      58.8   0.000000       0.000000 -6.413220      11.28575 ?        ?        5.828003 2.735215 ?              ?        0.00 
1 1 1 -16 27 21 o 6.791485 3.109388  -0.7128495     13.27922 6.113514      -72.0  0.000000       0.000000 -0.7128495     13.27922 ?        ?        6.791485 3.109388 ?              ?        0.01 
1 1 1 -16 27 22 f 6.837837 3.310705  -11.77151      19.45452 7.750942      10.0   0.000000       0.000000 -11.77151      19.45452 ?        ?        6.837837 3.310705 ?              ?        0.01 
1 1 1 -16 28 1  o 23.30943 1.596518  77.74763       10.33442 2.401004      109.0  45.24126       29.97477 82.13281       11.00944 16.07183 5.523568 23.93922 1.656266 -7.867393      5.766543 0.01 
1 1 1 -16 28 2  o 7.087116 2.468378  6.734997       5.994320 1.058334      -103.2 18.28528       20.68690 5.676307       6.263015 11.66609 4.494386 6.821686 2.505596 4.844409       5.145630 0.00 
1 1 1 -16 28 3  o 12.71038 2.184315  24.00804       7.477354 8.156013      156.8  6.722910       22.16774 26.22717       7.942849 10.32403 4.391792 13.28633 2.217867 -2.962303      4.920037 0.01 
1 1 1 -16 28 4  o 14.71021 4.232832  35.76535       18.33014 14.38936      -67.8  41.79622       23.43380 26.25865       29.42166 15.61901 4.856709 13.44472 5.307540 2.174284       7.194276 0.03 
1 1 1 -16 28 5  o 7.576056 2.592208  7.960336       6.599783 8.096803      5.4    -4.738836      23.65422 9.032384       6.872713 9.390904 4.240401 7.951939 2.645265 1.438965       4.997842 0.01 
1 1 1 -16 28 6  o 7.627519 2.598647  8.131945       6.631260 11.02037      68.6   34.96852       22.75524 5.641373       6.932142 14.36621 4.814045 6.963455 2.620837 7.402750       5.481224 0.01 
1 1 1 -16 28 7  o 24.10381 1.657961  83.53454       11.09730 4.408011      27.9   90.86060       26.46042 81.97093       12.22432 23.51227 4.181253 23.79233 1.853596 -0.2800617     4.573696 0.02 
1 1 1 -16 28 8  o 6.402295 2.530128  3.829125       6.692495 23.17970      -177.1 23.05570       23.64619 2.154888       6.977803 12.40811 4.798485 6.096322 2.519408 6.311792       5.419674 0.02 
1 1 1 -16 28 9  o 9.545525 2.666372  14.06444       7.383345 17.87794      -52.8  -27.91299      23.33910 18.73264       7.783065 7.560410 3.652204 11.01801 2.574889 -3.457602      4.468629 0.03 
1 1 1 -16 28 10 o 15.74888 2.046657  36.70865       8.792645 20.21056      123.4  0.000000       0.000000 36.70865       8.792645 ?        ?        15.74888 2.046657 ?              ?        0.05 
1 1 1 -16 28 11 o 5.664460 2.396667  1.055885       6.541589 12.08597      65.8   18.06134       21.04196 -0.7635033     6.882636 11.25745 4.474338 5.428597 2.377797 5.828855       5.066915 0.01 
1 1 1 -16 28 12 o 22.68066 1.614909  74.54173       10.16633 9.784836      -53.5  80.60928       33.59272 73.92999       10.66652 19.72247 5.746713 22.54013 1.706452 -2.817659      5.994721 0.04 
1 1 1 -16 28 13 o 19.08756 1.832318  53.64458       9.651648 8.278179      -152.0 70.46867       31.91865 51.95146       10.12566 18.15167 5.671893 18.70998 1.966400 -0.5583115     6.003090 0.03 
1 1 1 -16 28 14 o 13.01666 2.955562  27.63552       10.50230 8.515707      -23.5  49.23258       30.78635 24.79121       11.17249 14.87545 5.538535 12.15858 3.233247 2.716866       6.413209 0.02 
1 1 1 -16 28 15 o 10.93291 2.876578  19.70736       8.903604 14.94837      85.2   15.18036       29.89306 20.14806       9.326923 10.93097 4.863656 11.01137 2.965816 -0.8040142E-01 5.696597 0.03 
1 1 1 -16 28 16 o 10.31255 2.891321  17.80669       8.664584 23.61000      175.5  0.9117004      28.56833 19.51825       9.092884 9.509549 4.426355 10.76884 2.940202 -1.259290      5.313888 0.05 
1 1 1 -16 28 17 o 6.415561 2.708901  2.986442       8.328975 10.47376      -7.8   48.18224       25.05615 -2.627988      8.831167 14.22412 5.039209 5.637856 2.563680 8.586267       5.653856 0.01 
1 1 1 -16 28 18 o 6.166932 2.653895  2.000311       8.266996 3.691262      -139.9 -29.79163      22.81923 6.803335       8.869515 6.737345 3.327935 7.252142 2.897476 -0.5147977     4.412541 0.00 
1 1 1 -16 28 19 o 9.774301 3.455663  18.02736       11.77790 4.698200      -97.0  0.000000       0.000000 18.02736       11.77790 ?        ?        9.774301 3.455663 ?              ?        0.01 
1 1 1 -16 28 20 o 5.198280 2.519075  -12.50446      11.32638 7.956588      48.5   0.000000       0.000000 -12.50446      11.32638 ?        ?        5.198280 2.519075 ?              ?        0.01 
1 1 1 -16 28 21 o 5.136428 2.534563  -19.38042      13.11860 4.278061      -135.5 0.000000       0.000000 -19.38042      13.11860 ?        ?        5.136428 2.534563 ?              ?        0.00 
1 1 1 -16 28 22 o 8.520101 3.903973  12.65762       20.98996 6.402242      -128.7 0.000000       0.000000 12.65762       20.98996 ?        ?        8.520101 3.903973 ?              ?        0.01 
1 1 1 -16 29 1  o 33.69197 1.455877  162.1989       13.67212 9.720385      -122.0 116.0997       23.60690 185.4659       16.77117 27.38977 3.141694 35.90250 1.676598 -8.512730      3.561070 0.05 
1 1 1 -16 29 2  o 26.81876 1.560837  103.2134       11.64465 4.853744      -56.4  118.1735       35.28263 101.3847       12.33586 25.78808 5.077814 26.52723 1.672955 -0.7391567     5.346304 0.02 
1 1 1 -16 29 3  o 11.74065 2.350776  20.93773       7.441889 6.454548      88.1   37.11691       19.24335 18.09250       8.069757 14.68848 4.368159 10.79584 2.686285 3.892643       5.128055 0.01 
1 1 1 -16 29 4  o 25.21161 1.549527  91.28472       10.86194 12.53290      29.4   53.18994       22.63011 102.6880       12.38137 17.40362 4.589324 26.68805 1.668861 -9.284435      4.883337 0.05 
1 1 1 -16 29 5  o 20.33776 4.236489  70.14505       23.28980 8.010423      156.0  70.14505       23.28980 0.000000       0.000000 20.33776 4.236489 ?        ?        ?              ?        0.03 
1 1 1 -16 29 6  o 11.00103 4.033712  18.51654       16.22089 11.90658      -141.6 24.25190       21.22511 10.46336       25.15090 12.25983 4.591917 10.83371 4.645063 1.426123       6.531640 0.02 
1 1 1 -16 29 7  o 17.26044 1.860032  43.68313       8.828365 14.36764      -54.4  4.338508       20.24574 52.92103       9.810195 9.434695 4.106315 19.00924 1.871389 -9.574546      4.512640 0.04 
1 1 1 -16 29 8  o 23.06292 1.559075  76.76961       9.986931 21.21673      149.5  69.47025       22.50656 78.55923       11.14416 20.12458 4.141063 23.24696 1.728176 -3.122379      4.487204 0.09 
1 1 1 -16 29 9  o 7.512086 2.680413  7.826569       7.100772 23.38391      9.4    19.68921       27.70462 6.992508       7.346159 11.82804 4.964229 7.323907 2.709498 4.504130       5.655524 0.03 
1 1 1 -16 29 10 o 20.21203 1.607685  59.40191       9.003903 6.319798      106.4  60.66180       21.31585 59.12829       9.933615 18.47733 4.221705 20.07193 1.790128 -1.594595      4.585559 0.02 
1 1 1 -16 29 11 o 8.406225 2.767355  10.89271       7.527529 14.69874      -128.9 5.032112       30.04493 11.28522       7.775524 10.42165 4.734953 8.538521 2.812651 1.883131       5.507339 0.02 
1 1 1 -16 29 12 o 5.966685 2.524870  1.695658       7.261727 14.47387      28.2   34.56593       29.34542 -0.4484457     7.494824 12.99664 5.243382 5.636011 2.474596 7.360634       5.797990 0.02 
1 1 1 -16 29 13 o 8.135527 2.890991  10.03241       8.252278 10.83918      85.7   28.09198       29.40244 8.488143       8.597867 12.04736 5.088408 7.782001 2.920937 4.265359       5.867177 0.02 
1 1 1 -16 29 14 o 16.50841 2.532778  43.35338       11.30953 12.05644      -130.8 53.24299       29.13326 41.59857       12.27195 14.74289 5.405811 15.90332 2.867412 -1.160426      6.119219 0.04 
1 1 1 -16 29 15 o 9.860578 2.936613  16.56893       8.692248 6.376314      22.9   47.66661       25.91314 12.62623       9.226830 14.05829 5.107008 8.751491 3.061481 5.306797       5.954342 0.01 
1 1 1 -16 29 16 o 6.773915 3.004145  1.068682       11.31120 6.095198      -141.8 -3.158677      22.81525 2.446351       13.02456 8.273093 3.884732 7.308431 3.233301 0.9646621      5.054243 0.01 
1 1 1 -16 29 17 o 6.589725 2.780220  3.899434       8.761958 7.432078      -32.5  0.000000       0.000000 3.899434       8.761958 ?        ?        6.589725 2.780220 ?              ?        0.01 
1 1 1 -16 29 18 o 5.849157 2.717479  -4.010890      10.68944 5.226578      149.5  0.000000       0.000000 -4.010890      10.68944 ?        ?        5.849157 2.717479 ?              ?        0.01 
1 1 1 -16 29 19 o 7.170153 3.114237  5.204568       11.59453 6.658121      80.7   0.000000       0.000000 5.204568       11.59453 ?        ?        7.170153 3.114237 ?              ?        0.01 
1 1 1 -16 29 20 o 7.310645 3.503757  -4.356071      20.51268 7.303731      -71.0  0.000000       0.000000 -4.356071      20.51268 ?        ?        7.310645 3.503757 ?              ?        0.01 
1 1 1 -16 30 1  o 14.12304 2.323392  30.37202       8.849205 4.667472      5.5    15.80130       18.96876 34.42527       10.00460 10.62317 4.239645 14.97426 2.477942 -4.351091      4.910680 0.01 
1 1 1 -16 30 2  o 24.73138 1.561315  88.39823       10.73316 14.23126      -56.9  90.85933       21.72537 87.60359       12.34490 23.71531 3.373966 24.47532 1.818285 -0.7600040     3.832728 0.06 
1 1 1 -16 30 3  o 11.91383 2.615283  22.25239       8.466051 4.565283      46.2   7.761102       30.09164 23.49802       8.822411 10.88426 4.858924 12.23063 2.657918 -1.346366      5.538382 0.01 
1 1 1 -16 30 4  o 6.990330 2.600030  6.241972       6.781290 17.18365      156.6  -12.69364      18.90032 9.039754       7.265013 7.464488 3.514619 7.876603 2.718820 -0.4121151     4.443482 0.02 
1 1 1 -16 30 5  o 16.35929 2.001991  39.87978       8.959880 12.05819      -122.6 39.84887       20.23985 39.88731       9.992314 14.66405 4.505752 16.22341 2.266269 -1.559366      5.043587 0.03 
1 1 1 -16 30 6  o 14.39120 2.284326  31.61409       8.878216 6.113367      -115.1 56.64230       26.56680 28.46755       9.419781 16.74744 5.165106 13.48166 2.595013 3.265779       5.780347 0.02 
1 1 1 -16 30 7  o 8.465193 3.704783  3.151932       16.67748 5.762935      -54.7  15.05241       25.25113 -6.055722      22.21126 10.88986 4.661410 8.535707 3.948788 2.354156       6.109147 0.01 
1 1 1 -16 30 8  o 13.21662 2.432491  27.22270       8.651313 10.29976      65.5   15.61213       20.60541 29.70741       9.532176 10.48822 4.331443 13.73705 2.578306 -3.248826      5.040740 0.03 
1 1 1 -16 30 9  o 7.611339 2.802896  8.110272       7.845784 5.933797      -52.5  -0.5985063     30.18564 8.741240       8.125035 9.862182 4.576638 7.817531 2.856688 2.044651       5.395024 0.01 
1 1 1 -16 30 10 o 6.207797 2.605424  2.455545       7.631469 0.3399056     123.0  26.04858       28.15090 0.5841494      7.928357 11.82655 4.986181 5.938939 2.577388 5.887611       5.612926 0.00 
1 1 1 -16 30 11 o 6.705034 2.726462  4.481167       8.005951 18.15162      -54.7  -18.11369      25.09646 7.041054       8.447303 7.919139 3.815946 7.373995 2.863537 0.5451441      4.770879 0.02 
1 1 1 -16 30 12 o 11.38953 3.200943  22.60384       10.60629 14.59957      153.7  9.124642       26.37987 25.20293       11.58380 9.833771 4.455518 11.93217 3.342253 -2.098403      5.569766 0.03 
1 1 1 -16 30 13 o 8.192864 2.915144  10.68632       8.393247 6.760247      30.2   29.56247       24.60419 8.200412       8.928835 11.66727 4.766324 7.634628 2.949667 4.032638       5.605210 0.01 
1 1 1 -16 30 14 o 3.808499 1.881753  -14.37485      7.314054 8.994596      -116.2 -6.231417      22.23582 -15.36283      7.745035 7.965358 3.769065 3.898069 1.927907 4.067289       4.233518 0.01 
1 1 1 -16 30 15 o 6.295620 2.659409  3.232958       8.033082 11.15716      53.0   11.44877       24.19199 2.214814       8.516298 9.355494 4.249865 6.225208 2.686407 3.130285       5.027736 0.02 
1 1 1 -16 30 16 o 6.368255 2.740361  2.915485       8.813413 3.992361      51.1   0.000000       0.000000 2.915485       8.813413 ?        ?        6.368255 2.740361 ?              ?        0.01 
1 1 1 -16 30 17 o 7.171535 3.079371  5.550738       11.08354 3.251769      4.1    0.000000       0.000000 5.550738       11.08354 ?        ?        7.171535 3.079371 ?              ?        0.01 
1 1 1 -16 30 18 o 10.54692 3.857253  25.11282       14.81803 1.157941      59.6   0.000000       0.000000 25.11282       14.81803 ?        ?        10.54692 3.857253 ?              ?        0.00 
1 1 1 -16 30 19 o 10.02287 3.541941  21.78543       12.37223 9.183111      179.9  0.000000       0.000000 21.78543       12.37223 ?        ?        10.02287 3.541941 ?              ?        0.03 
1 1 1 -16 31 1  o 12.17037 2.970481  24.26977       10.01043 10.77118      113.0  12.52390       17.25046 30.23339       12.29174 9.740845 3.986525 13.40150 3.304092 -3.660655      5.177780 0.02 
1 1 1 -16 31 2  o 9.939824 3.017909  16.14403       9.115368 6.833347      -164.9 12.37276       16.78119 17.72249       10.85667 9.659152 3.939974 10.32424 3.318095 -0.6650887     5.151034 0.01 
1 1 1 -16 31 3  o 17.48596 2.580409  47.85444       12.22799 7.536891      138.2  62.95643       19.10225 37.36976       15.91641 19.08861 3.715505 14.46058 3.865329 4.628030       5.361506 0.02 
1 1 1 -16 31 4  o 17.40530 2.242254  46.30533       10.65073 6.496280      4.9    21.24224       19.21645 57.41843       12.79598 11.11305 4.318010 19.26623 2.431231 -8.153182      4.955411 0.02 
1 1 1 -16 31 5  o 5.741054 2.598000  -2.777508      8.936480 13.24897      -79.2  0.000000       0.000000 -2.777508      8.936480 ?        ?        5.741054 2.598000 ?              ?        0.01 
1 1 1 -16 31 6  o 8.693645 2.945523  11.99321       8.518440 13.68400      107.3  11.11872       18.01747 12.24495       9.667124 9.478372 3.992209 8.827011 3.129788 0.6513605      5.072800 0.02 
1 1 1 -16 31 7  o 6.282911 2.675012  2.022613       8.236391 11.76378      -54.3  -0.7462607     17.94169 2.761929       9.271008 8.061197 3.661126 6.697407 2.844272 1.363791       4.636133 0.01 
1 1 1 -16 31 8  o 5.606072 2.532765  -2.324484      8.452336 12.38778      95.8   -30.36455      25.81890 1.041320       8.945254 7.405441 3.634746 6.289502 2.733539 1.115939       4.547925 0.01 
1 1 1 -16 31 9  o 10.86866 4.046083  21.98184       16.42882 16.78029      -80.8  32.44614       25.30672 14.35919       21.59902 12.22100 4.890368 9.979324 4.292056 2.241673       6.506723 0.04 
1 1 1 -16 31 10 o 17.90145 2.054162  49.17480       10.08795 11.44646      56.4   94.45475       26.75744 41.67230       10.89167 21.58795 4.578440 16.13385 2.496846 5.454100       5.215012 0.05 
1 1 1 -16 31 11 o 5.778878 2.621119  -2.157922      9.159189 7.525891      153.6  -8.364573      22.87995 -0.9734827     9.994996 7.948085 3.778964 6.179133 2.776185 1.768952       4.689112 0.01 
1 1 1 -16 31 12 o 5.238769 2.420313  -3.936496      8.303371 8.369445      -98.2  15.17463       22.71318 -6.884604      8.920856 9.725382 4.287589 5.086318 2.400900 4.639063       4.914035 0.01 
1 1 1 -16 31 13 o 5.554006 2.484490  -0.6970856     7.910422 10.35263      20.8   21.61803       22.83327 -3.740707      8.432647 10.23663 4.407968 5.278331 2.438765 4.958302       5.037633 0.01 
1 1 1 -16 31 14 o 11.13034 3.031726  22.48149       9.681119 4.929230      174.5  0.000000       0.000000 22.48149       9.681119 ?        ?        11.13034 3.031726 ?              ?        0.01 
1 1 1 -16 31 15 o 7.318669 2.919152  7.908901       8.987598 3.550693      132.1  0.000000       0.000000 7.908901       8.987598 ?        ?        7.318669 2.919152 ?              ?        0.01 
1 1 1 -16 31 16 o 7.867203 3.251163  9.952565       11.61937 1.499696      -52.4  0.000000       0.000000 9.952565       11.61937 ?        ?        7.867203 3.251163 ?              ?        0.00 
1 1 1 -16 31 17 o 11.25882 3.501651  26.72169       12.18089 1.892950      -51.9  0.000000       0.000000 26.72169       12.18089 ?        ?        11.25882 3.501651 ?              ?        0.01 
1 1 1 -16 31 18 o 5.351618 2.565186  -7.990412      11.00271 7.913799      104.2  0.000000       0.000000 -7.990412      11.00271 ?        ?        5.351618 2.565186 ?              ?        0.01 
1 1 1 -16 32 1  o 10.65148 3.891044  20.15242       15.07235 15.59923      109.3  35.97525       17.71511 -21.33157      28.68415 13.60325 4.221562 8.280334 4.011727 5.322918       5.823705 0.03 
1 1 1 -16 32 2  o 6.608079 2.803975  2.768086       8.997264 3.844947      -125.3 -11.46527      17.37091 7.986442       10.51806 6.981063 3.311536 7.917102 3.157903 -0.9360394     4.575874 0.00 
1 1 1 -16 32 3  o 9.080812 3.128007  13.57753       9.614588 2.810716      -168.8 41.00169       24.64160 8.652794       10.44224 13.53008 4.969904 8.021884 3.163455 5.508197       5.891298 0.00 
1 1 1 -16 32 4  o 6.527219 2.761136  2.909639       8.679511 3.672050      14.3   -13.40077      17.09186 8.577259       10.07528 6.739283 3.221385 7.932984 3.113755 -1.193701      4.480267 0.00 
1 1 1 -16 32 5  o 5.115959 2.381823  -5.282222      8.279221 7.688175      24.8   -14.20949      17.03913 -2.523151      9.472604 6.646614 3.187582 5.866475 2.662724 0.7801390      4.153406 0.01 
1 1 1 -16 32 6  o 10.62131 2.973347  19.36891       9.170596 17.32484      140.6  18.17941       18.05718 19.78235       10.64569 10.15418 4.107178 10.56564 3.271518 -0.4114599     5.250880 0.04 
1 1 1 -16 32 7  o 4.773497 2.282963  -9.129828      8.609016 12.70696      -82.7  -5.985063      23.80274 -9.603120      9.234154 8.261434 3.906309 4.940151 2.363136 3.321282       4.565485 0.01 
1 1 1 -16 32 8  o 10.12068 3.114628  18.09403       9.666636 5.252174      125.2  53.31939       25.16986 11.99936       10.46955 14.71658 5.061397 8.582757 3.222862 6.133822       6.000381 0.01 
1 1 1 -16 32 9  o 6.649781 2.893913  2.366352       10.05316 3.210402      168.6  -11.53471      23.37878 5.519936       11.13525 7.728690 3.713629 7.374026 3.123770 0.3546638      4.852729 0.00 
1 1 1 -16 32 10 o 7.403860 2.924985  7.719718       8.941730 9.390588      -33.5  -30.55552      23.42924 14.24518       9.673978 6.722942 3.330064 8.996579 3.135622 -2.273637      4.573997 0.01 
1 1 1 -16 32 11 o 7.064067 3.248523  -1.087580      14.71389 8.469587      144.5  11.97967       23.35154 -9.691829      18.94872 9.248124 4.190894 7.067846 3.382069 2.180278       5.385349 0.01 
1 1 1 -16 32 12 o 10.62687 3.113221  20.90209       9.835548 7.845315      137.8  0.000000       0.000000 20.90209       9.835548 ?        ?        10.62687 3.113221 ?              ?        0.02 
1 1 1 -16 32 13 o 7.001898 2.913862  6.160005       9.425070 9.591241      -33.1  0.000000       0.000000 6.160005       9.425070 ?        ?        7.001898 2.913862 ?              ?        0.02 
1 1 1 -16 32 14 o 6.133193 2.690690  2.175939       8.844558 6.321150      145.3  0.000000       0.000000 2.175939       8.844558 ?        ?        6.133193 2.690690 ?              ?        0.01 
1 1 1 -16 32 15 o 6.801389 3.019313  3.682893       11.45386 5.125432      -30.5  0.000000       0.000000 3.682893       11.45386 ?        ?        6.801389 3.019313 ?              ?        0.01 
1 1 1 -16 32 16 o 7.822535 3.253471  10.58808       11.74022 2.470729      -92.1  0.000000       0.000000 10.58808       11.74022 ?        ?        7.822535 3.253471 ?              ?        0.01 
1 1 1 -16 33 1  o 19.75249 2.296738  61.24035       12.43879 6.755403      -40.8  17.91699       29.04185 70.97331       13.76530 10.50834 4.725829 21.21025 2.362971 -10.70191      5.283662 0.03 
1 1 1 -16 33 2  o 8.628982 3.070928  12.30832       9.314709 12.41555      65.3   23.36223       17.98989 8.259388       10.88781 10.86073 4.189322 7.890009 3.190012 2.970720       5.265605 0.02 
1 1 1 -16 33 3  o 8.200290 3.539941  6.971397       14.79759 7.728055      -127.8 3.824464       17.94813 13.65068       26.14812 8.253022 3.713049 9.910213 4.468122 -1.657190      5.809547 0.01 
1 1 1 -16 33 4  o 14.27777 2.602911  33.52689       10.00074 10.17229      -38.5  20.68605       18.49016 38.83663       11.88996 10.34321 4.165900 15.10421 2.923228 -4.760999      5.089203 0.03 
1 1 1 -16 33 5  o 7.629793 2.972080  8.452946       9.121955 11.64970      136.6  0.1072629      17.50968 11.56177       10.68674 7.750419 3.556633 8.455549 3.237257 -0.7051306     4.809311 0.02 
1 1 1 -16 33 6  o 5.479290 2.533331  -3.990699      9.121883 9.918891      -20.4  -31.75864      23.79014 0.7953770      9.876770 6.744576 3.343391 6.344052 2.810682 0.4005241      4.367860 0.01 
1 1 1 -16 33 7  f 4.819054 2.345933  -13.56737      10.12448 12.70650      -159.5 0.000000       0.000000 -13.56737      10.12448 ?        ?        4.819054 2.345933 ?              ?        0.01 
1 1 1 -16 33 8  o 6.131419 2.713429  0.8814015      9.179880 9.178399      62.8   11.01145       24.84702 -0.7199005     9.878824 9.209408 4.230078 6.073812 2.741676 3.135596       5.040867 0.01 
1 1 1 -16 33 9  o 7.484344 3.008877  8.168134       9.626492 6.100581      -107.8 21.46525       24.34215 5.703027       10.48089 9.976336 4.416586 7.145613 3.028960 2.830722       5.355449 0.01 
1 1 1 -16 33 10 o 7.349669 2.970046  7.855106       9.432713 3.397867      -61.3  -33.45829      23.92454 15.45926       10.26416 6.499162 3.243077 9.075559 3.224283 -2.576397      4.573133 0.01 
1 1 1 -16 33 11 o 8.362168 3.149720  12.61487       10.01654 7.710419      65.5   0.000000       0.000000 12.61487       10.01654 ?        ?        8.362168 3.149720 ?              ?        0.02 
1 1 1 -16 33 12 o 4.624721 2.252976  -12.01951      9.385370 10.77726      -109.4 0.000000       0.000000 -12.01951      9.385370 ?        ?        4.624721 2.252976 ?              ?        0.01 
1 1 1 -16 33 13 o 10.57767 4.139806  28.30205       17.76590 2.302973      -49.2  0.000000       0.000000 28.30205       17.76590 ?        ?        10.57767 4.139806 ?              ?        0.01 
1 1 1 -16 34 4  o 6.931817 2.929985  4.802755       9.760847 5.345167      -167.6 19.08765       23.53157 1.834167       10.72722 9.943832 4.374766 6.651367 2.938852 3.292466       5.270239 0.01 
1 1 1 -16 34 5  o 7.944584 3.791090  -5.087494      23.46054 1.951946      -69.4  -5.087494      23.46054 0.000000       0.000000 7.944584 3.791090 ?        ?        ?              ?        0.00 
1 1 1 -16 34 6  o 9.511601 3.208277  16.86261       10.10566 10.19991      65.9   0.4499300      24.85405 20.11345       11.06128 8.370277 3.967771 10.22830 3.353950 -1.858021      5.195401 0.02 
1 1 1 -16 34 7  o 5.799667 2.653398  -1.962933      9.647090 2.942487      -79.6  -25.24650      24.22734 2.424445       10.51680 6.892958 3.409240 6.607881 2.915182 0.2850771      4.485666 0.00 
1 1 1 -15 0  1  o 197.9463 3.226973  5481.054       178.3582 73.54471      0.0    5481.054       178.3582 5481.054       178.3582 197.9463 3.226973 197.9463 3.226973 0.000000       0.000000 0.31 
1 1 1 -15 0  2  o 71.59194 1.894388  717.6262       37.83171 27.39000      0.0    717.6262       37.83171 717.6262       37.83171 71.59194 1.894388 71.59194 1.894388 0.000000       0.000000 0.04 
1 1 1 -15 0  3  o 117.9594 2.277891  1946.444       75.00855 78.12408      180.0  1946.444       75.00855 1946.444       75.00855 117.9594 2.277891 117.9594 2.277891 0.000000       0.000000 0.20 
1 1 1 -15 0  4  f 341.6586 7.330052  16372.03       698.9706 45.64390      0.0    16372.03       698.9706 16372.03       698.9706 341.6586 7.330052 341.6586 7.330052 0.000000       0.000000 0.33 
1 1 1 -15 0  5  o 86.97263 1.962112  1058.500       47.62312 132.8988      0.0    1058.500       47.62312 1058.500       47.62312 86.97263 1.962112 86.97263 1.962112 0.000000       0.000000 0.26 
1 1 1 -15 0  6  o 148.2272 2.577354  3073.118       106.6637 152.0558      180.0  3073.118       106.6637 3073.118       106.6637 148.2272 2.577354 148.2272 2.577354 0.000000       0.000000 0.48 
1 1 1 -15 0  7  o 64.80984 1.797143  588.2196       32.48469 53.32809      0.0    588.2196       32.48469 588.2196       32.48469 64.80984 1.797143 64.80984 1.797143 0.000000       0.000000 0.08 
1 1 1 -15 0  8  o 7.618393 4.401980  9.991655       15.16042 37.01928      180.0  9.991655       15.16042 9.991655       15.16042 7.618393 4.401980 7.618393 4.401980 0.000000       0.000000 0.01 
1 1 1 -15 0  9  o 335.1140 5.063671  15725.56       473.8548 103.0908      180.0  15725.56       473.8548 15725.56       473.8548 335.1140 5.063671 335.1140 5.063671 0.000000       0.000000 0.73 
1 1 1 -15 0  10 o 82.03004 1.880719  941.7329       43.05186 12.40141      180.0  941.7329       43.05186 941.7329       43.05186 82.03004 1.880719 82.03004 1.880719 0.000000       0.000000 0.03 
1 1 1 -15 0  11 o 16.28624 3.030297  40.70162       12.38743 85.61143      0.0    40.70162       12.38743 40.70162       12.38743 16.28624 3.030297 16.28624 3.030297 0.000000       0.000000 0.04 
1 1 1 -15 0  12 o 127.6904 2.328486  2281.276       83.00745 11.66201      180.0  2281.276       83.00745 2281.276       83.00745 127.6904 2.328486 127.6904 2.328486 0.000000       0.000000 0.05 
1 1 1 -15 0  13 o 195.4990 3.158201  5349.987       172.4010 45.72615      180.0  5349.987       172.4010 5349.987       172.4010 195.4990 3.158201 195.4990 3.158201 0.000000       0.000000 0.33 
1 1 1 -15 0  14 o 168.0811 2.808768  3954.430       131.8172 9.116050      180.0  3954.430       131.8172 3954.430       131.8172 168.0811 2.808768 168.0811 2.808768 0.000000       0.000000 0.06 
1 1 1 -15 0  15 o 118.0365 3.146443  1953.644       103.5974 14.90664      180.0  1953.644       103.5974 1953.644       103.5974 118.0365 3.146443 118.0365 3.146443 0.000000       0.000000 0.08 
1 1 1 -15 0  16 o 178.2023 2.943824  4446.788       146.4767 100.0049      180.0  4446.788       146.4767 4446.788       146.4767 178.2023 2.943824 178.2023 2.943824 0.000000       0.000000 0.66 
1 1 1 -15 0  17 o 90.82507 1.973505  1154.924       50.02554 28.93365      0.0    1154.924       50.02554 1154.924       50.02554 90.82507 1.973505 90.82507 1.973505 0.000000       0.000000 0.12 
1 1 1 -15 0  18 o 137.0420 1.991623  2627.580       76.21930 17.42663      180.0  2627.580       76.21930 2627.580       76.21930 137.0420 1.991623 137.0420 1.991623 0.000000       0.000000 0.11 
1 1 1 -15 0  19 o 90.79909 2.983393  1158.054       75.49847 79.88708      0.0    1158.054       75.49847 1158.054       75.49847 90.79909 2.983393 90.79909 2.983393 0.000000       0.000000 0.33 
1 1 1 -15 0  20 o 144.4714 2.085616  2921.236       84.14395 63.59633      0.0    2921.236       84.14395 2921.236       84.14395 144.4714 2.085616 144.4714 2.085616 0.000000       0.000000 0.40 
1 1 1 -15 0  21 o 36.05769 1.747207  183.0861       17.50701 117.6945      180.0  183.0861       17.50701 183.0861       17.50701 36.05769 1.747207 36.05769 1.747207 0.000000       0.000000 0.20 
1 1 1 -15 0  22 o 52.41971 1.613158  385.3433       23.57489 35.74512      0.0    385.3433       23.57489 385.3433       23.57489 52.41971 1.613158 52.41971 1.613158 0.000000       0.000000 0.09 
1 1 1 -15 0  23 o 10.16195 4.484695  20.90313       13.36787 24.86944      0.0    20.90313       13.36787 20.90313       13.36787 10.16195 4.484695 10.16195 4.484695 0.000000       0.000000 0.01 
1 1 1 -15 0  24 o 58.72856 1.691019  483.8108       27.69446 71.02100      180.0  483.8108       27.69446 483.8108       27.69446 58.72856 1.691019 58.72856 1.691019 0.000000       0.000000 0.23 
1 1 1 -15 0  25 o 37.80010 1.871497  201.5856       19.65380 31.29285      0.0    201.5856       19.65380 201.5856       19.65380 37.80010 1.871497 37.80010 1.871497 0.000000       0.000000 0.07 
1 1 1 -15 0  26 o 103.6679 2.135023  1510.223       61.77913 50.93058      0.0    1510.223       61.77913 1510.223       61.77913 103.6679 2.135023 103.6679 2.135023 0.000000       0.000000 0.35 
1 1 1 -15 0  27 o 56.75471 1.844612  453.5662       29.17939 5.485626      0.0    453.5662       29.17939 453.5662       29.17939 56.75471 1.844612 56.75471 1.844612 0.000000       0.000000 0.03 
1 1 1 -15 0  29 o 12.26866 4.372693  28.55505       13.66491 5.982205      0.0    28.55505       13.66491 28.55505       13.66491 12.26866 4.372693 12.26866 4.372693 0.000000       0.000000 0.01 
1 1 1 -15 0  30 o 10.80113 4.532347  24.13675       13.73604 4.632208      180.0  24.13675       13.73604 24.13675       13.73604 10.80113 4.532347 10.80113 4.532347 0.000000       0.000000 0.01 
1 1 1 -15 0  31 o 12.75785 4.466932  31.47748       14.41492 15.87556      0.0    31.47748       14.41492 31.47748       14.41492 12.75785 4.466932 12.75785 4.466932 0.000000       0.000000 0.03 
1 1 1 -15 0  32 o 18.93699 3.232003  56.84579       15.60562 6.854533      180.0  56.84579       15.60562 56.84579       15.60562 18.93699 3.232003 18.93699 3.232003 0.000000       0.000000 0.02 
1 1 1 -15 0  33 o 9.422556 4.454020  20.60383       13.26586 4.751864      180.0  20.60383       13.26586 20.60383       13.26586 9.422556 4.454020 9.422556 4.454020 0.000000       0.000000 0.01 
1 1 1 -15 0  34 o 11.89369 4.542542  30.34424       14.22745 5.485616      0.0    30.34424       14.22745 30.34424       14.22745 11.89369 4.542542 11.89369 4.542542 0.000000       0.000000 0.01 
1 1 1 -15 0  35 o 5.416173 3.528456  2.201135       12.94419 1.103519      0.0    2.201135       12.94419 2.201135       12.94419 5.416173 3.528456 5.416173 3.528456 0.000000       0.000000 0.00 
1 1 1 -15 0  36 o 5.548217 3.623728  2.953280       13.77819 8.719316      180.0  2.953280       13.77819 2.953280       13.77819 5.548217 3.623728 5.548217 3.623728 0.000000       0.000000 0.01 
1 1 1 -15 1  1  o 48.57400 1.883211  330.2230       25.50881 94.35287      -163.9 330.2230       25.50881 0.000000       0.000000 48.57400 1.883211 ?        ?        ?              ?        0.10 
1 1 1 -15 1  2  o 110.5768 1.804974  1708.651       55.76293 22.31212      42.0   1710.415       67.89835 1704.998       97.73737 110.6249 2.196825 110.3746 3.172719 0.2503357      3.859039 0.05 
1 1 1 -15 1  3  o 205.5293 2.339082  5904.259       134.3167 63.81012      35.1   5843.811       188.3002 5966.877       191.6491 204.4195 3.296990 206.5591 3.320868 -2.139618      4.679563 0.28 
1 1 1 -15 1  4  o 174.3112 2.055056  4246.324       100.0829 31.47027      91.0   4319.132       143.9045 4178.115       139.2855 175.7612 2.930492 172.8705 2.883861 2.890732       4.111500 0.12 
1 1 1 -15 1  5  o 416.9174 5.077776  24344.69       591.4724 38.37252      73.1   24081.57       1013.556 24480.57       728.3524 413.5999 8.771152 417.8042 6.239616 -4.204376      10.76410 0.34 
1 1 1 -15 1  6  o 89.40218 1.390401  1116.773       34.72953 122.3835      54.4   1109.324       49.24059 1124.146       48.99033 89.09428 1.978165 89.68797 1.955084 -0.5936813     2.781275 0.25 
1 1 1 -15 1  7  o 92.48869 1.609931  1195.318       41.60129 60.54060      -178.3 1209.426       72.24149 1188.319       50.88560 92.96455 2.784507 92.21078 1.975161 0.7537766      3.413904 0.14 
1 1 1 -15 1  8  o 130.0430 1.665845  2363.202       60.52467 55.60938      159.9  2422.512       87.32095 2308.360       83.96715 131.6419 2.374179 128.5042 2.338736 3.137695       3.332629 0.18 
1 1 1 -15 1  9  o 136.5071 1.715710  2604.138       65.43496 86.78697      160.2  2590.434       92.22311 2618.032       92.85817 136.1204 2.424966 136.8434 2.428765 -0.7230072     3.432107 0.31 
1 1 1 -15 1  10 o 107.0928 1.718727  1602.876       51.42544 16.12210      -37.5  1616.657       63.36523 1576.283       88.01920 107.5398 2.108972 106.1111 2.971896 1.428703       3.644164 0.05 
1 1 1 -15 1  11 o 211.3918 2.377621  6248.842       140.4241 12.03999      -173.9 6226.786       197.9554 6271.183       199.2301 210.9114 3.359359 211.6607 3.369022 -0.7493591     4.757689 0.07 
1 1 1 -15 1  12 o 121.6462 1.593963  2068.297       54.17360 65.45562      16.5   2087.543       77.20571 2049.631       76.03381 122.1774 2.261765 121.0637 2.247926 1.113739       3.188848 0.25 
1 1 1 -15 1  13 o 185.6086 2.474165  4820.036       128.3032 25.33304      93.2   4757.909       155.2632 4953.813       227.8343 184.3394 3.014668 187.8647 4.340733 -3.525299      5.284901 0.18 
1 1 1 -15 1  14 o 196.1104 2.239783  5380.521       122.7206 76.44183      19.9   5446.497       175.2559 5317.047       171.8990 197.1608 3.181567 194.8079 3.158319 2.352890       4.483006 0.52 
1 1 1 -15 1  15 o 184.3781 2.130042  4756.132       109.7257 64.95180      -145.7 4780.587       155.9290 4732.145       154.4329 184.7108 3.021509 183.7751 3.007754 0.9357147      4.263343 0.46 
1 1 1 -15 1  16 o 107.4827 1.479695  1615.123       44.43462 18.90382      -73.4  1552.220       87.27486 1637.133       51.62691 105.1997 2.972346 108.1982 1.707832 -2.998520      3.428051 0.09 
1 1 1 -15 1  17 o 71.90337 1.028452  722.5522       20.66065 59.50727      39.7   714.9338       29.09508 730.3014       29.34367 71.50760 1.456319 72.27218 1.453223 -0.7645798     2.057358 0.19 
1 1 1 -15 1  18 o 123.6087 1.623265  2136.992       56.05951 28.66067      80.4   2207.636       116.7842 2115.839       63.90339 125.3478 3.337668 122.9722 1.859970 2.375595       3.820931 0.17 
1 1 1 -15 1  19 o 150.3078 1.503968  3159.726       63.15837 55.79660      -10.9  3118.284       88.42056 3202.897       90.24628 149.2331 2.120690 151.2418 2.135732 -2.008652      3.009763 0.36 
1 1 1 -15 1  20 o 84.68722 1.418090  1003.064       33.55308 23.47869      174.1  991.0672       37.91995 1046.336       72.01852 84.16475 1.612600 86.26829 2.992543 -2.103539      3.399381 0.09 
1 1 1 -15 1  21 o 92.15622 1.190827  1187.534       30.66084 47.08677      83.0   1218.139       44.06696 1158.815       42.68786 93.29082 1.690687 90.99203 1.679153 2.298782       2.382851 0.20 
1 1 1 -15 1  22 o 62.62011 1.285598  548.5078       22.49208 17.64841      -37.8  535.7199       28.43618 569.8781       36.76025 61.83783 1.647378 63.72841 2.067329 -1.890575      2.643426 0.05 
1 1 1 -15 1  23 o 50.29300 1.179678  353.8164       16.57608 16.17163      3.5    357.9793       23.53686 349.7198       23.34852 50.52673 1.669603 49.93910 1.675805 0.5876312      2.365565 0.04 
1 1 1 -15 1  24 f 62.53238 1.242220  547.2364       21.70273 3.733099      -13.3  545.1688       31.43148 549.1204       30.00293 62.32557 1.806952 62.56512 1.718034 -0.2395515     2.493334 0.01 
1 1 1 -15 1  25 f 66.08890 1.295378  611.6978       23.91861 17.23901      61.7   621.7736       33.87930 601.6851       33.77299 66.52370 1.824557 65.43430 1.849222 1.089394       2.597813 0.07 
1 1 1 -15 1  26 o 56.76116 1.286175  451.6101       20.39681 26.14379      -80.0  426.9900       28.24703 478.4329       29.48358 55.06460 1.838650 58.29725 1.812380 -3.232655      2.581734 0.10 
1 1 1 -15 1  27 o 6.826544 3.015631  -3.071734      11.28949 15.12320      140.0  0.000000       0.000000 -3.071734      11.28949 ?        ?        6.826544 3.015631 ?              ?        0.01 
1 1 1 -15 1  28 o 7.531239 2.883857  5.769229       8.481758 3.541563      96.7   7.517609       12.41590 4.239339       11.61423 8.868773 3.463763 8.063422 3.282001 0.8053503      4.771706 0.00 
1 1 1 -15 1  29 o 24.69774 2.397071  88.36665       16.33274 32.00174      -133.7 88.36665       16.33274 0.000000       0.000000 24.69774 2.397071 ?        ?        ?              ?        0.08 
1 1 1 -15 1  30 o 18.21617 2.034064  48.18032       10.17573 18.35931      80.5   51.06594       14.66428 45.50045       14.13179 18.39739 2.952817 17.31125 3.032296 1.086138       4.232487 0.04 
1 1 1 -15 1  31 o 30.41290 1.563899  132.4419       13.24391 23.02143      18.8   130.9417       18.88871 133.8926       18.57468 29.83358 2.283493 30.21355 2.215847 -0.3799744     3.181873 0.09 
1 1 1 -15 1  32 f 15.39893 2.518506  36.32059       10.46118 30.25629      -124.6 22.79297       15.09684 48.81579       14.50932 11.71136 3.921093 17.55918 3.069225 -5.847819      4.979469 0.07 
1 1 1 -15 1  33 o 8.893678 3.131351  12.21288       9.663242 5.773950      -12.2  18.71802       13.79031 5.937324       13.54478 10.56443 3.738857 8.224481 3.462589 2.339952       5.095937 0.01 
1 1 1 -15 1  34 o 12.70501 2.902122  26.99125       10.07508 15.12047      102.4  35.03211       14.26729 18.99302       14.22942 13.89063 3.634902 10.34105 3.780198 3.549580       5.244274 0.03 
1 1 1 -15 1  35 o 11.23078 3.174352  22.65823       10.40011 15.17843      -121.5 19.78943       14.86858 25.40634       14.55247 10.18086 3.836897 11.31413 3.849707 -1.133268      5.435257 0.03 
1 1 1 -15 1  36 o 7.031804 3.023192  4.676163       10.70831 10.29999      27.4   18.23788       14.07951 -13.93332      16.49290 9.632882 3.708660 6.302240 3.050645 3.330642       4.802145 0.01 
1 1 1 -15 2  1  o 130.4391 1.978202  2377.861       72.09235 48.83041      8.1    2397.231       88.40437 2339.407       124.5592 130.9552 2.416240 129.2765 3.451710 1.678757       4.213374 0.14 
1 1 1 -15 2  2  o 252.7186 2.785783  8929.181       196.6960 73.34990      -49.9  8795.390       274.1374 9071.146       282.3861 250.7181 3.913557 254.6122 3.969661 -3.894028      5.574418 0.38 
1 1 1 -15 2  3  o 280.4634 3.048573  10998.86       238.8820 56.42815      29.2   11073.50       340.4395 10926.47       335.2800 281.2765 4.332071 279.4076 4.294955 1.868927       6.100285 0.33 
1 1 1 -15 2  4  o 232.2602 2.585603  7540.965       167.7828 12.39705      -166.1 7698.795       242.2544 7395.463       232.6013 234.5946 3.696093 229.9331 3.620760 4.661469       5.174071 0.07 
1 1 1 -15 2  5  o 125.5562 2.310786  2203.422       81.06036 100.3980      -89.3  0.000000       0.000000 2203.422       81.06036 ?        ?        125.5562 2.310786 ?              ?        0.28 
1 1 1 -15 2  6  o 130.4173 2.361016  2377.458       86.02902 24.84058      -88.5  0.000000       0.000000 2377.458       86.02902 ?        ?        130.4173 2.361016 ?              ?        0.08 
1 1 1 -15 2  7  f 109.0301 1.511265  1661.070       46.03603 35.12370      -12.9  1753.041       67.85308 1582.624       62.66549 111.9923 2.168555 106.4113 2.107803 5.581055       3.024147 0.09 
1 1 1 -15 2  8  o 167.1887 1.979423  3906.673       92.46053 17.67267      -60.9  3960.858       132.5350 3855.298       129.0524 168.3018 2.818584 166.0461 2.781803 2.255707       3.960157 0.08 
1 1 1 -15 2  9  o 320.6908 3.432860  14390.30       307.5767 75.65237      89.7   14437.73       436.5881 14343.56       433.3879 320.9516 4.868796 319.9074 4.848882 1.044128       6.871450 0.55 
1 1 1 -15 2  10 o 150.6814 1.833890  3173.456       77.20469 22.15101      -64.9  3223.655       110.6642 3125.856       107.7615 151.8268 2.608844 149.5078 2.579816 2.318985       3.668994 0.09 
1 1 1 -15 2  11 o 119.2988 1.822404  1989.391       60.74236 79.93752      -40.3  2032.878       75.52193 1909.720       102.2216 120.5766 2.241812 116.7733 3.136041 3.803352       3.854928 0.27 
1 1 1 -15 2  12 o 58.08582 1.408926  471.5303       22.86489 32.12105      73.1   460.0705       27.82076 495.3814       40.13613 57.34285 1.738524 59.46252 2.420975 -2.119671      2.980535 0.07 
1 1 1 -15 2  13 o 172.8478 2.025728  4178.019       97.82632 46.55372      2.1    4154.968       137.6840 4201.520       139.0203 172.2794 2.860484 173.2403 2.872225 -0.9609070     4.053646 0.30 
1 1 1 -15 2  14 o 160.3441 1.915321  3595.547       85.80360 68.66177      -47.5  3621.700       122.1076 3570.037       120.5958 160.8366 2.717358 159.6872 2.703032 1.149429       3.832808 0.41 
1 1 1 -15 2  15 o 36.43629 1.270278  185.7851       12.91156 27.16289      135.4  189.6900       18.07693 181.7183       18.44813 36.78817 1.763896 35.99959 1.840295 0.7885742      2.549120 0.04 
1 1 1 -15 2  16 o 104.4042 1.308206  1523.671       38.15968 100.9800      104.3  1509.839       60.58549 1532.767       49.12938 103.8784 2.087529 104.6939 1.679613 -0.8154602     2.679343 0.42 
1 1 1 -15 2  17 o 173.3580 2.342259  4207.892       113.4462 60.65457      -80.3  0.000000       0.000000 4207.892       113.4462 ?        ?        173.3580 2.342259 ?              ?        0.43 
1 1 1 -15 2  18 o 57.83594 0.9965218 467.4941       16.10258 48.34762      60.6   477.9960       23.12764 457.6135       22.43320 58.46826 1.415795 57.20855 1.403523 1.259712       1.993577 0.13 
1 1 1 -15 2  19 o 122.8912 1.327031  2111.640       45.56306 54.99253      -110.1 2096.660       64.33015 2126.719       64.54216 122.3980 1.881175 123.2732 1.873976 -0.8751221     2.655298 0.30 
1 1 1 -15 2  20 o 11.40795 1.956293  18.73399       6.010890 18.39753      158.6  19.04735       8.116432 18.35335       8.945240 11.42836 2.600673 11.22050 2.848776 0.2078524      3.857334 0.01 
1 1 1 -15 2  21 o 99.26635 1.543499  1378.765       42.80744 53.86410      91.6   1340.907       47.68919 1535.797       97.12594 97.87207 1.744016 104.4048 3.333964 -6.532761      3.762567 0.25 
1 1 1 -15 2  22 o 97.74331 1.342736  1336.567       36.66812 17.83078      -54.4  1360.778       49.30666 1306.609       54.84794 98.56850 1.790427 96.55038 2.033272 2.018120       2.709211 0.08 
1 1 1 -15 2  23 o 22.49212 1.538292  71.16238       9.608543 7.179749      139.5  65.82955       13.54225 76.56872       13.63529 21.53433 2.285730 23.26580 2.120958 -1.731472      3.118176 0.01 
1 1 1 -15 2  24 o 36.03387 1.303335  181.9885       13.09971 39.40740      103.0  184.5731       18.46305 179.3684       18.58917 36.23133 1.829855 35.71041 1.869691 0.5209198      2.616125 0.08 
1 1 1 -15 2  25 o 24.81052 1.555206  86.64513       10.72617 36.22689      -117.5 87.00632       14.81755 86.24750       15.54691 24.77567 2.162266 24.64601 2.283780 0.1296635      3.145003 0.05 
1 1 1 -15 2  26 o 51.80898 1.836156  378.0898       26.53617 4.704234      -151.0 0.000000       0.000000 378.0898       26.53617 ?        ?        51.80898 1.836156 ?              ?        0.02 
1 1 1 -15 2  27 o 6.592163 2.752031  1.405195       8.446088 6.512505      -165.5 1.391982       12.03049 1.418038       11.86047 7.731421 3.259613 7.685719 3.238209 0.4570198E-01  4.594679 0.00 
1 1 1 -15 2  28 o 9.045390 3.250589  10.29215       10.46277 4.165657      -37.4  7.516658       17.79232 11.75925       12.93577 10.01660 4.067667 9.810658 3.601353 0.2059422      5.432832 0.00 
1 1 1 -15 2  29 o 9.351110 3.111341  12.32307       9.507809 8.323733      -123.0 11.36031       13.28186 13.33495       13.61652 9.716385 3.633837 10.16619 3.700711 -0.4498091     5.186524 0.01 
1 1 1 -15 2  30 o 36.69209 2.007490  193.7728       20.50118 13.32722      -40.6  193.7728       20.50118 0.000000       0.000000 36.69209 2.007490 ?        ?        ?              ?        0.06 
1 1 1 -15 2  31 o 34.37828 1.507218  168.9082       14.44156 5.777844      -135.4 193.5240       20.51675 144.7351       20.33143 36.48045 2.020867 31.32227 2.340207 5.158188       3.092002 0.03 
1 1 1 -15 2  32 o 9.889900 3.113858  15.44943       9.602009 8.086641      83.8   30.10917       13.97509 2.340359       13.21532 13.39778 3.639719 7.786573 3.353212 5.611208       4.948897 0.01 
1 1 1 -15 2  33 o 7.169094 2.907856  5.110754       9.080050 12.00540      111.1  2.687261       12.74753 7.606751       12.93682 7.576810 3.278219 8.375525 3.442736 -0.7987156     4.753856 0.01 
1 1 1 -15 2  34 o 6.463446 2.919260  -1.813083      11.21913 12.28975      -146.7 8.521171       23.68797 -4.801609      12.73846 9.568393 4.288365 6.498690 3.000764 3.069703       5.233991 0.01 
1 1 1 -15 2  35 o 6.469414 2.786711  2.551465       9.131783 16.19117      -10.0  6.196127       13.19266 -0.8010235     12.65283 7.808039 3.356247 6.792299 3.080752 1.015739       4.555812 0.02 
1 1 1 -15 2  36 o 7.417378 3.040216  7.502584       10.05182 7.206433      114.4  -5.366093      13.89801 21.61790       14.55563 6.442269 3.027226 10.22798 3.808272 -3.785707      4.864878 0.01 
1 1 1 -15 3  1  o 81.51247 1.597495  928.4515       36.38098 27.03236      -83.0  936.9963       45.16136 912.6552       61.40350 81.88023 1.974136 80.74709 2.725703 1.133148       3.365511 0.05 
1 1 1 -15 3  2  o 126.2324 1.667025  2226.679       58.79275 59.38326      -136.7 2186.510       82.24778 2268.651       84.07329 125.0693 2.353762 127.3966 2.362051 -2.327316      3.334589 0.17 
1 1 1 -15 3  3  o 195.5473 2.249592  5344.680       122.9041 72.25931      -49.8  5523.498       179.3300 5186.292       168.7751 198.7340 3.229759 192.5783 3.136823 6.155655       4.502333 0.31 
1 1 1 -15 3  4  o 114.0659 1.565591  1818.055       49.89362 10.83650      -109.0 1866.467       72.45752 1774.402       68.80459 115.5586 2.244246 112.6741 2.185659 2.884468       3.132689 0.03 
1 1 1 -15 3  5  o 220.5685 2.849356  6802.254       175.5905 28.06171      24.8   6928.464       309.3978 6742.291       213.2616 222.4029 4.979273 219.5466 3.476763 2.856339       6.072977 0.15 
1 1 1 -15 3  6  o 243.4498 3.792944  8292.961       257.9863 108.6013      -40.9  0.000000       0.000000 8292.961       257.9863 ?        ?        243.4498 3.792944 ?              ?        0.54 
1 1 1 -15 3  7  o 50.49938 1.450428  356.6326       20.44292 19.46334      -12.7  396.2669       39.30314 341.9331       23.93549 53.17165 2.654064 49.43494 1.735689 3.736717       3.171225 0.02 
1 1 1 -15 3  8  o 44.15237 1.266091  272.6072       15.60203 24.99343      -56.6  273.4834       23.07829 271.8696       21.17374 44.19627 1.873238 44.07313 1.722861 0.1231346      2.545048 0.03 
1 1 1 -15 3  9  o 177.9276 2.074091  4425.296       103.1055 91.40241      -18.1  4518.596       148.7651 4339.052       143.0304 179.7343 2.962505 176.1316 2.906567 3.602768       4.150249 0.42 
1 1 1 -15 3  10 o 128.7689 1.653519  2317.404       59.48821 35.03222      3.2    2289.878       83.49613 2345.782       84.77655 127.9727 2.335276 129.5250 2.342670 -1.552330      3.307812 0.13 
1 1 1 -15 3  11 o 219.5406 2.836442  6743.573       173.9801 54.03228      125.9  6846.342       216.0830 6554.159       293.3571 221.1171 3.497739 216.1089 4.858623 5.008240       5.986685 0.34 
1 1 1 -15 3  12 o 151.0545 2.117819  3190.762       89.37859 47.25401      96.8   3141.889       108.1309 3296.177       158.8042 149.8557 2.582650 153.3672 3.706113 -3.511475      4.517229 0.25 
1 1 1 -15 3  13 o 49.48866 1.211547  342.2659       16.75162 73.67915      -15.6  345.1734       23.62660 339.3268       23.75466 49.65960 1.705423 49.23534 1.729562 0.4242554      2.428961 0.14 
1 1 1 -15 3  14 o 129.4978 1.656214  2344.630       59.92245 42.23691      -133.6 2340.246       84.58524 2349.046       84.90193 129.3220 2.341054 129.5645 2.345421 -0.2425079     3.313840 0.22 
1 1 1 -15 3  15 o 129.0662 1.657259  2329.233       59.76043 103.4526      120.8  2335.250       84.76080 2323.286       84.26936 129.1718 2.348641 128.8412 2.341014 0.3305511      3.316091 0.49 
1 1 1 -15 3  16 o 116.8126 1.554497  1907.901       50.73296 29.10329      -8.3   1984.199       105.6884 1885.056       57.83147 118.9103 3.184109 116.0944 1.782962 2.815887       3.649315 0.15 
1 1 1 -15 3  17 o 81.53173 1.186089  929.1667       27.01810 27.46044      26.6   922.7498       43.46803 933.2067       34.48981 81.21069 1.915781 81.69358 1.511096 -0.4828873     2.440006 0.10 
1 1 1 -15 3  18 o 130.9170 1.487028  2396.774       54.39087 8.823490      83.1   2465.066       87.45793 2353.701       69.45676 132.6638 2.359586 129.6904 1.916884 2.973389       3.040080 0.06 
1 1 1 -15 3  19 o 146.5039 1.482672  3001.819       60.68832 34.58902      -121.5 2951.950       84.94192 3053.820       86.73879 145.1980 2.093875 147.6807 2.102223 -2.482727      2.967095 0.23 
1 1 1 -15 3  20 o 113.8307 1.286313  1811.895       40.90879 25.64229      -172.3 1892.958       60.05609 1741.722       55.87723 116.2873 1.848476 111.5521 1.792859 4.735199       2.575113 0.13 
1 1 1 -15 3  21 o 48.57104 1.166987  329.8738       15.83632 42.45865      -27.7  325.6748       21.40071 334.9561       23.54432 48.21521 1.590847 48.88594 1.726528 -0.6707344     2.347700 0.10 
1 1 1 -15 3  22 o 18.06021 1.642219  46.04108       8.195857 48.07543      -93.6  51.84452       11.37058 39.76548       11.82410 19.10627 2.168383 16.62413 2.633422 2.482141       3.411275 0.04 
1 1 1 -15 3  23 o 42.46662 1.371854  252.6587       16.25535 25.42011      167.8  252.9725       20.35595 252.1063       27.00575 42.45800 1.719572 42.31060 2.293096 0.1473961      2.866220 0.05 
1 1 1 -15 3  24 o 51.71376 1.417436  374.7864       20.46024 16.50244      -65.8  358.3246       25.33105 405.6834       34.70339 50.51484 1.797696 53.66363 2.320109 -3.148788      2.935067 0.05 
1 1 1 -15 3  25 o 44.13521 1.888188  274.1427       23.22932 19.64347      22.9   0.000000       0.000000 274.1427       23.22932 ?        ?        44.13521 1.888188 ?              ?        0.05 
1 1 1 -15 3  26 o 71.97124 1.335271  726.4117       26.84969 26.26471      175.7  721.0295       37.51093 732.0664       38.44885 71.54475 1.878213 72.08014 1.910910 -0.5353928     2.679414 0.14 
1 1 1 -15 3  27 o 39.93539 1.349474  224.2528       15.03519 23.53195      -62.1  227.8164       21.28121 220.7014       21.24477 40.12312 1.903844 39.48272 1.931766 0.6404076      2.712257 0.08 
1 1 1 -15 3  28 o 34.73874 1.425830  170.1958       13.80920 7.957419      -148.4 167.9051       19.68714 172.4145       19.37492 34.32676 2.062274 34.80612 2.000817 -0.4793549     2.873368 0.03 
1 1 1 -15 3  29 o 47.31298 1.365587  315.9578       18.03250 26.41386      79.1   289.2848       24.80110 345.8736       26.26546 45.01633 1.976743 49.26350 1.911940 -4.247166      2.750095 0.13 
1 1 1 -15 3  30 o 33.65904 1.479288  160.9833       13.87725 18.44869      23.8   160.9679       19.64216 160.9986       19.60867 33.36453 2.118074 33.36985 2.114080 -0.5313873E-02 2.992586 0.07 
1 1 1 -15 3  31 o 22.26094 2.547207  74.29070       15.55739 10.84256      -67.9  74.29070       15.55739 0.000000       0.000000 22.26094 2.547207 ?        ?        ?              ?        0.03 
1 1 1 -15 3  32 o 25.17741 1.760144  92.32799       12.30342 19.81280      121.8  80.58492       17.32730 104.2693       17.47294 22.84145 2.771824 26.31304 2.403256 -3.471592      3.668603 0.07 
1 1 1 -15 3  33 o 9.561139 3.413943  14.61866       11.52102 11.41899      178.8  35.69267       27.39418 10.09025       12.69865 13.16148 5.143663 8.755272 3.477159 4.406208       6.208696 0.02 
1 1 1 -15 3  34 o 16.65233 2.343302  43.50500       10.60106 20.37018      -30.6  50.84844       15.22218 36.58923       14.77227 17.17324 3.292361 14.10723 3.702111 3.066011       4.954318 0.05 
1 1 1 -15 3  35 o 17.55408 2.323095  49.13146       11.11405 10.89124      116.1  69.28398       16.42842 32.12481       15.09178 20.08800 3.020591 12.64882 3.891522 7.439182       4.926248 0.03 
1 1 1 -15 3  36 o 7.173401 2.983416  6.397618       9.871763 5.258369      -92.3  12.59642       13.65770 -0.3836586     14.28498 8.617373 3.539235 6.990885 3.209707 1.626487       4.777907 0.01 
1 1 1 -15 4  1  o 168.0351 2.014505  3946.426       94.57563 74.69996      -87.7  4010.246       135.8065 3886.330       131.7844 169.3437 2.870390 166.7092 2.829395 2.634415       4.030461 0.27 
1 1 1 -15 4  2  o 202.6780 2.677510  5743.383       151.6172 131.2766      -101.3 5775.637       186.9565 5681.417       259.1394 203.2015 3.293084 201.4121 4.605079 1.789398       5.661374 0.51 
1 1 1 -15 4  3  o 258.4448 3.269151  9342.396       236.0552 69.69176      65.1   9178.114       400.7437 9429.684       292.1108 255.8530 5.606159 259.5655 4.028003 -3.712509      6.903175 0.39 
1 1 1 -15 4  4  o 79.56302 1.354652  884.4949       30.11271 128.7357      161.7  902.9229       43.75069 867.9068       41.50928 80.37846 1.948204 78.80559 1.885287 1.572876       2.711052 0.24 
1 1 1 -15 4  5  o 249.8537 2.749697  8728.454       191.9471 99.52769      5.5    8827.528       275.0090 8634.342       268.0338 251.1530 3.919203 248.3960 3.862194 2.756958       5.502426 0.52 
1 1 1 -15 4  6  o 220.7462 2.474064  6812.263       152.5860 130.1819      31.6   7060.922       223.7349 6596.037       208.6342 224.6486 3.564668 217.1390 3.439036 7.509613       4.953164 0.58 
1 1 1 -15 4  7  o 174.0305 2.043552  4233.191       99.36240 157.2444      -159.9 4286.266       142.6519 4183.175       138.4802 175.0688 2.916474 172.9540 2.865803 2.114853       4.088844 0.58 
1 1 1 -15 4  8  o 106.1891 1.491745  1575.716       44.25734 40.21143      -10.0  1647.979       65.05592 1513.459       60.38358 108.5785 2.144531 104.0548 2.077045 4.523682       2.985486 0.12 
1 1 1 -15 4  9  o 272.8393 3.425967  10418.38       261.1566 25.46007      33.0   10566.48       459.5708 10347.74       317.3813 274.2476 5.997894 271.7899 4.179625 2.457733       7.310540 0.19 
1 1 1 -15 4  10 o 108.5465 1.739789  1646.829       52.76221 70.96046      -168.9 1653.185       64.97906 1634.529       90.39667 108.7406 2.138804 108.0411 2.997592 0.6994781      3.682396 0.22 
1 1 1 -15 4  11 o 81.05327 1.322654  918.0789       29.95212 62.11162      27.4   894.3436       41.87722 942.9380       42.85718 79.98400 1.873975 82.12844 1.867752 -2.144440      2.645804 0.16 
1 1 1 -15 4  12 o 136.1507 1.712113  2591.373       65.12728 55.14886      -122.2 2605.813       92.48896 2577.171       91.72357 136.4805 2.425540 135.7289 2.418787 0.7516022      3.425460 0.27 
1 1 1 -15 4  13 o 111.9717 1.521818  1752.593       47.60818 22.07630      -133.0 1799.081       68.42210 1708.964       66.28500 113.4094 2.159417 110.5334 2.146401 2.875992       3.044687 0.10 
1 1 1 -15 4  14 o 128.6224 2.333769  2315.092       83.86590 52.04739      145.1  2387.150       121.5652 2249.650       115.8497 130.4483 3.338235 126.6429 3.276938 3.805389       4.677835 0.27 
1 1 1 -15 4  15 o 146.2581 1.602950  2990.960       65.50142 27.08371      -113.6 3088.813       106.6956 2931.776       82.97866 148.5265 2.571176 144.7623 2.051635 3.764160       3.289400 0.17 
1 1 1 -15 4  16 o 117.5051 1.567774  1930.675       51.46961 36.09417      29.9   1941.926       73.36580 1919.770       72.22565 117.7895 2.229339 117.1179 2.207280 0.6716537      3.137203 0.18 
1 1 1 -15 4  17 f 54.60828 1.666765  417.4695       25.40007 50.02864      143.4  0.000000       0.000000 417.4695       25.40007 ?        ?        54.60828 1.666765 ?              ?        0.13 
1 1 1 -15 4  18 o 96.64571 1.256922  1305.806       33.93920 10.20921      -33.8  1395.953       55.34447 1251.474       42.96644 99.86906 1.983501 94.58935 1.625834 5.279709       2.564686 0.05 
1 1 1 -15 4  19 o 23.71045 1.218913  78.80496       8.047540 59.70254      -148.3 83.66513       11.49367 74.13089       11.27147 24.39497 1.696928 22.94864 1.771683 1.446333       2.453248 0.06 
1 1 1 -15 4  20 o 62.30021 1.223903  542.7046       21.30333 27.98032      -71.4  564.0625       30.24115 521.6649       30.01503 63.46359 1.707094 61.02494 1.762283 2.438656       2.453530 0.08 
1 1 1 -15 4  21 o 78.41417 1.154237  859.7773       25.28718 63.34233      -33.0  881.6945       36.83802 840.2473       34.77410 79.36663 1.661298 77.48372 1.606329 1.882912       2.310888 0.24 
1 1 1 -15 4  22 o 36.57850 1.206409  187.3465       12.31223 42.81027      121.3  171.6511       17.10961 204.2030       17.73126 34.96349 1.757150 38.15149 1.667506 -3.188000      2.422427 0.08 
1 1 1 -15 4  23 o 57.23011 1.389104  458.4335       22.21111 65.57222      -44.6  465.6829       28.25762 446.7140       35.92874 57.62065 1.757335 56.35454 2.286679 1.266113       2.883943 0.19 
1 1 1 -15 4  24 o 37.15296 7.432993  212.3609       74.45950 46.47320      93.7   0.000000       0.000000 212.3609       74.45950 ?        ?        37.15296 7.432993 ?              ?        0.10 
1 1 1 -15 4  25 o 22.73217 1.654620  72.89278       10.43678 15.84552      44.0   79.54404       14.45571 65.65080       15.08399 23.66618 2.211874 21.41302 2.572787 2.253159       3.392878 0.02 
1 1 1 -15 4  26 o 34.08559 1.584247  163.5803       15.04578 26.44974      -98.7  171.3019       24.94280 159.1636       18.86426 34.65924 2.594650 33.53847 2.022594 1.120773       3.289847 0.07 
1 1 1 -15 4  27 o 36.47798 1.385574  187.2503       14.09552 16.07881      175.0  173.4336       19.45621 202.5129       20.44896 34.96487 2.000005 37.80694 1.942438 -2.842072      2.788025 0.05 
1 1 1 -15 4  28 f 69.16409 1.342572  673.1043       25.94354 33.50087      72.4   678.9559       36.76491 667.3003       36.61497 69.18769 1.903736 68.58596 1.912656 0.6017303      2.698604 0.23 
1 1 1 -15 4  29 o 42.32372 1.386398  253.0568       16.37179 21.12482      170.9  242.6249       23.00058 263.7703       23.30893 41.19138 2.004600 42.98087 1.946096 -1.789494      2.793870 0.09 
1 1 1 -15 4  30 o 18.93233 2.066345  52.16962       10.75271 19.71098      -45.3  54.11531       15.53958 50.38218       14.89420 18.86297 3.052862 18.19536 3.036815 0.6676064      4.306067 0.04 
1 1 1 -15 4  31 o 19.07000 2.057380  53.47514       10.78837 12.45561      146.4  43.81824       14.78454 64.47343       15.77798 16.60989 3.302207 20.53556 2.824771 -3.925673      4.345561 0.03 
1 1 1 -15 4  33 o 10.86834 3.053932  19.68597       9.655307 4.095399      34.0   26.14364       14.10482 13.99160       13.24503 12.10486 3.768573 9.522176 3.613966 2.582684       5.221388 0.01 
1 1 1 -15 4  34 o 31.34854 1.614240  144.8599       14.09066 11.95832      84.1   145.8272       19.79056 143.8654       20.06672 30.60389 2.332134 30.32208 2.387939 0.2818165      3.337829 0.06 
1 1 1 -15 4  35 o 6.556563 2.832589  2.679324       9.489347 13.49854      -94.1  18.84457       13.50250 -13.09662      13.33892 9.974040 3.676316 5.763605 2.778457 4.210435       4.608159 0.01 
1 1 1 -15 4  36 o 8.107577 3.119991  11.06719       9.961400 8.982299      90.1   4.372557       14.04034 17.85261       14.13523 7.471342 3.328224 9.497067 3.699638 -2.025726      4.976384 0.01 
1 1 1 -15 5  1  o 284.5473 3.095409  11325.67       246.0840 94.27235      -140.8 11427.22       351.1959 11227.72       344.9197 285.6275 4.400870 283.1301 4.360348 2.497437       6.195183 0.53 
1 1 1 -15 5  2  o 141.7708 2.048742  2809.276       81.14933 128.4310      59.0   2835.934       140.2038 2795.847       99.51202 142.3648 3.524895 141.4116 2.518719 0.9532471      4.332301 0.39 
1 1 1 -15 5  3  o 122.3384 1.636904  2091.488       55.94958 54.02908      47.1   2118.349       80.50352 2066.391       77.81431 123.0995 2.340710 121.5823 2.290754 1.517258       3.275130 0.15 
1 1 1 -15 5  4  o 160.0547 2.234077  3580.908       99.90278 154.7763      -155.1 3583.954       122.9659 3574.996       171.3479 160.0967 2.749107 159.8238 3.837306 0.2729034      4.720435 0.52 
1 1 1 -15 5  5  f 299.9679 3.234696  12586.84       271.0935 64.27697      28.8   12782.64       389.8997 12403.61       377.1845 302.0800 4.619767 297.5823 4.536656 4.497711       6.474835 0.44 
1 1 1 -15 5  6  o 108.4203 1.517250  1642.616       45.95984 19.29033      -55.1  1707.217       67.51328 1586.822       62.74266 110.5133 2.186572 106.5477 2.107696 3.965569       3.037018 0.05 
1 1 1 -15 5  7  o 243.3384 2.684709  8280.370       182.5235 87.46075      144.5  8385.636       261.8368 8180.865       254.5709 244.7500 3.829104 241.7511 3.769029 2.998932       5.372860 0.48 
1 1 1 -15 5  8  o 65.75139 1.484037  604.1425       27.26217 78.73437      18.8   619.3010       34.28368 578.0723       44.96072 66.53937 1.845941 64.24778 2.509576 2.291588       3.115360 0.14 
1 1 1 -15 5  9  o 137.2282 2.430554  2633.371       93.18787 72.80937      -147.1 0.000000       0.000000 2633.371       93.18787 ?        ?        137.2282 2.430554 ?              ?        0.27 
1 1 1 -15 5  10 o 233.7240 2.992562  7644.481       195.4148 64.93207      173.7  7677.074       340.7100 7628.503       238.5523 233.8053 5.215785 233.3787 3.658573 0.4266663      6.370995 0.42 
1 1 1 -15 5  11 o 108.1869 1.500438  1635.881       45.35276 24.31742      -12.4  1610.373       63.65081 1662.185       64.63754 107.3128 2.122958 109.0256 2.122001 -1.712723      3.001640 0.10 
1 1 1 -15 5  12 o 230.7025 2.562613  7447.806       165.1757 39.13810      112.8  7612.438       238.5103 7296.083       228.9693 233.0307 3.663389 228.1526 3.592039 4.878159       5.130610 0.33 
1 1 1 -15 5  13 o 179.1902 2.408924  4493.221       120.6002 67.80629      -92.2  4590.967       212.8169 4446.983       146.3712 180.8086 4.212852 178.1908 2.940084 2.617859       5.137335 0.44 
1 1 1 -15 5  14 o 48.32261 1.230343  326.5720       16.59717 91.04650      -36.9  324.6133       23.42069 328.5479       23.52354 48.14951 1.743873 48.44099 1.740947 -0.2914886     2.464141 0.19 
1 1 1 -15 5  15 o 53.83722 1.411198  405.4662       21.20835 26.34779      96.2   412.7596       26.49101 392.4474       35.39341 54.29942 1.748474 52.89400 2.401260 1.405422       2.970389 0.06 
1 1 1 -15 5  16 o 103.9809 1.311536  1511.434       38.10170 48.81441      42.2   1478.511       60.14086 1533.508       49.24551 102.7869 2.094213 104.7139 1.683261 -1.927017      2.686838 0.22 
1 1 1 -15 5  17 o 146.6776 1.615225  3008.940       66.19234 2.700506      69.4   3135.053       109.0361 2935.339       83.29750 149.5801 2.609070 144.8201 2.058697 4.760056       3.323474 0.02 
1 1 1 -15 5  18 o 21.65387 1.196709  65.74799       7.211787 25.01991      -176.3 62.43592       10.28642 68.94981       10.11378 21.05122 1.765186 22.14068 1.646769 -1.089460      2.414069 0.03 
1 1 1 -15 5  19 o 33.88969 1.371141  160.8721       12.95576 35.11349      -131.0 172.9809       21.14949 153.5989       16.39123 35.07653 2.168710 33.08224 1.779950 1.994289       2.805624 0.05 
1 1 1 -15 5  20 o 30.05161 1.168740  126.4594       9.794173 28.49978      -16.8  130.3809       14.05017 122.7527       13.66016 30.47883 1.656179 29.57074 1.660084 0.9080906      2.344954 0.04 
1 1 1 -15 5  21 f 90.90115 1.261332  1155.675       32.03389 30.43374      -7.4   1148.892       49.03160 1160.727       42.31286 90.56084 1.937871 91.05965 1.663166 -0.4988098     2.553716 0.14 
1 1 1 -15 5  22 o 87.62785 1.231466  1074.124       30.14917 58.48948      135.2  1074.708       43.72982 1073.595       41.62290 87.58603 1.787031 87.55231 1.701586 0.3372192E-01  2.467564 0.25 
1 1 1 -15 5  23 o 89.22465 1.753983  1115.710       43.72412 20.94621      70.2   0.000000       0.000000 1115.710       43.72412 ?        ?        89.22465 1.753983 ?              ?        0.10 
1 1 1 -15 5  24 o 17.21301 1.918236  42.09986       9.068495 19.67406      -149.7 41.77248       12.54358 42.45834       13.12580 17.00071 2.733494 17.12108 2.843718 -0.1203632     3.944454 0.02 
1 1 1 -15 5  25 o 12.62944 3.256177  23.54538       11.56312 18.35195      -29.9  23.54538       11.56312 0.000000       0.000000 12.62944 3.256177 ?        ?        ?              ?        0.01 
1 1 1 -15 5  26 o 10.11110 2.953033  14.87231       8.861274 16.59598      78.3   24.20598       12.25452 4.643579       12.82865 12.75965 3.383028 8.516126 3.455580 4.243521       4.835897 0.01 
1 1 1 -15 5  27 o 28.81351 1.762498  117.5732       14.12059 31.51973      136.3  137.1561       23.89110 107.0596       17.50538 30.82448 2.804834 27.35420 2.312169 3.470280       3.634999 0.08 
1 1 1 -15 5  28 o 41.40926 1.347205  241.6214       15.56552 5.428925      -47.1  255.6412       21.96252 227.4720       22.06377 42.43206 1.857078 39.97641 1.981623 2.455658       2.715800 0.02 
1 1 1 -15 5  29 o 28.13440 1.583971  112.4686       12.40047 6.885000      -91.1  111.0746       17.55577 113.8566       17.51812 27.70819 2.288159 28.06981 2.252660 -0.3616257     3.210942 0.02 
1 1 1 -15 5  30 o 15.46817 2.702598  36.12810       11.25480 12.37518      -62.3  47.17009       18.90003 30.06107       14.00964 17.06024 4.029841 13.75273 3.603447 3.307508       5.405964 0.02 
1 1 1 -15 5  31 o 9.643003 3.547720  13.12309       12.56469 5.189342      -45.6  0.000000       0.000000 13.12309       12.56469 ?        ?        9.643003 3.547720 ?              ?        0.01 
1 1 1 -15 5  32 o 23.30609 1.852191  79.73473       11.96139 5.155200      -127.2 81.52220       16.78906 77.89217       17.04578 22.99707 2.662131 22.37721 2.786681 0.6198578      3.853898 0.02 
1 1 1 -15 5  33 o 15.82185 3.678061  44.11899       15.94932 6.214039      43.4   44.11899       15.94932 0.000000       0.000000 15.82185 3.678061 ?        ?        ?              ?        0.02 
1 1 1 -15 5  34 o 21.56391 1.906530  70.28399       11.36813 6.331734      -38.5  81.98808       16.19976 58.92815       15.95693 22.58396 2.615733 18.54878 3.194345 4.035179       4.128668 0.02 
1 1 1 -15 5  35 f 9.558938 3.196090  16.47974       10.03065 2.378313      -168.2 13.01101       14.04605 20.08970       14.32913 8.889668 3.612629 10.15584 3.779086 -1.266171      5.228057 0.00 
1 1 1 -15 5  36 o 13.21028 2.919497  31.06871       10.48813 5.676385      -110.1 44.35087       14.40782 16.09655       15.29699 15.19325 3.470483 9.179592 3.755100 6.013661       5.113221 0.01 
1 1 1 -15 6  1  o 46.79921 1.487196  306.3677       19.42074 111.0807      -170.0 297.3434       31.27946 312.0288       24.77429 46.05043 2.439874 47.21117 1.881988 -1.160740      3.081373 0.12 
1 1 1 -15 6  2  o 52.20101 1.314758  380.9991       19.15975 119.9334      -175.6 410.0390       28.00979 355.4622       26.26613 54.13252 1.854739 50.39614 1.868705 3.736385       2.632891 0.15 
1 1 1 -15 6  3  f 71.82397 1.855456  721.4775       37.20207 53.56166      23.2   0.000000       0.000000 721.4775       37.20207 ?        ?        71.82397 1.855456 ?              ?        0.09 
1 1 1 -15 6  4  o 135.0052 1.727758  2547.217       65.16946 70.34254      83.2   2637.527       95.41114 2468.235       89.22648 137.3464 2.486401 132.8692 2.403579 4.477127       3.458234 0.23 
1 1 1 -15 6  5  o 273.4628 3.444075  10464.55       263.1368 89.58466      -70.8  10673.08       329.0713 10094.78       438.2058 276.0478 4.266728 268.1560 5.848974 7.891724       7.239852 0.52 
1 1 1 -15 6  6  o 136.9571 1.732236  2621.476       66.28307 40.11567      -87.9  2715.802       97.06794 2539.066       90.72956 139.3657 2.492924 134.7588 2.409799 4.606888       3.467247 0.14 
1 1 1 -15 6  7  o 34.89132 1.583997  170.4838       15.40098 137.7911      118.6  184.8152       20.03047 149.7602       24.08675 36.30755 1.982138 32.61518 2.666563 3.692371       3.322564 0.13 
1 1 1 -15 6  8  o 143.6186 1.782613  2882.982       71.52841 141.8213      -104.3 2930.049       103.1840 2839.441       99.24393 144.7444 2.551524 142.4924 2.492880 2.251938       3.567173 0.50 
1 1 1 -15 6  9  o 249.2559 2.741452  8691.576       190.9136 32.84838      33.3   8809.636       274.0474 8580.254       266.1126 250.7557 3.911686 247.4813 3.848685 3.274475       5.487592 0.24 
1 1 1 -15 6  10 o 54.88854 1.717125  421.5471       26.30025 43.31258      -35.9  0.000000       0.000000 421.5471       26.30025 ?        ?        54.88854 1.717125 ?              ?        0.08 
1 1 1 -15 6  11 o 107.4444 1.728322  1613.874       51.88229 49.93237      -154.0 1549.929       88.42102 1647.449       64.07136 105.1723 3.012250 108.5364 2.112893 -3.364159      3.679398 0.20 
1 1 1 -15 6  12 o 113.9437 1.775936  1815.292       56.53647 71.08369      22.3   1817.290       98.37125 1814.307       69.08625 113.8620 3.095148 113.8879 2.171218 -0.2582550E-01 3.780758 0.31 
1 1 1 -15 6  13 o 99.94835 1.439657  1396.414       40.20180 71.93791      -81.9  1393.839       56.88357 1398.984       56.82435 99.82349 2.039592 100.0079 2.033710 -0.1844482     2.880263 0.29 
1 1 1 -15 6  14 o 87.30645 1.205753  1065.342       29.41139 54.57099      104.7  1055.462       46.80342 1071.790       37.80928 86.86707 1.928464 87.55627 1.545612 -0.6892014     2.471415 0.20 
1 1 1 -15 6  15 o 189.9669 1.951004  5048.444       103.5492 48.04389      -18.5  5171.709       167.8058 4972.643       131.5909 192.0569 3.127277 188.4491 2.499316 3.607834       4.003304 0.37 
1 1 1 -15 6  16 o 24.13247 2.841872  82.74817       18.79401 18.40960      136.5  0.000000       0.000000 82.74817       18.79401 ?        ?        24.13247 2.841872 ?              ?        0.02 
1 1 1 -15 6  17 o 38.35463 1.121833  205.7975       12.00853 49.79984      87.3   218.3863       20.87068 199.5673       14.68238 39.46033 1.898634 37.75407 1.394340 1.706261       2.355630 0.09 
1 1 1 -15 6  18 o 50.77519 1.268616  360.4495       17.99669 35.78751      5.7    390.5558       27.68139 338.4076       23.68555 52.79372 1.879700 49.15061 1.727506 3.643116       2.552949 0.08 
1 1 1 -15 6  19 o 56.85005 1.025105  451.7614       16.28208 69.96946      -159.3 444.4961       23.48201 458.4890       22.59620 56.35200 1.492787 57.25600 1.412549 -0.9039993     2.055166 0.18 
1 1 1 -15 6  20 o 42.60858 1.090693  253.9822       12.97339 45.62232      111.4  271.7752       18.99837 238.4357       17.75859 44.04557 1.546242 41.25229 1.543535 2.793282       2.184803 0.09 
1 1 1 -15 6  21 o 76.87119 1.152014  826.3397       24.74185 19.38890      -1.7   832.1688       36.01258 821.1285       34.05032 77.09763 1.671870 76.59237 1.591200 0.5052643      2.308044 0.07 
1 1 1 -15 6  22 o 62.36547 1.329146  544.2416       23.15941 28.82424      43.7   539.3049       41.55619 546.4656       27.89253 61.91887 2.406743 62.44914 1.599957 -0.5302696     2.890030 0.09 
1 1 1 -15 6  23 o 44.67849 1.231014  279.5343       15.35176 30.94355      -147.5 306.2849       22.23149 255.1515       21.22482 46.71818 1.706089 42.62505 1.786208 4.093136       2.470077 0.08 
1 1 1 -15 6  24 o 73.31593 1.258050  752.5718       25.76957 50.47272      4.3    769.7126       37.79774 737.6845       35.22543 74.05461 1.826850 72.51355 1.738707 1.541061       2.521999 0.22 
1 1 1 -15 6  25 o 41.94370 1.295204  246.7757       15.15985 17.52753      -108.0 246.2107       20.70865 247.4283       22.25311 41.82006 1.776424 41.89923 1.905955 -0.7917023E-01 2.605446 0.05 
1 1 1 -15 6  26 o 21.04414 2.384413  63.54920       13.77245 15.43259      92.1   63.54920       13.77245 0.000000       0.000000 21.04414 2.384413 ?        ?        ?              ?        0.03 
1 1 1 -15 6  27 o 65.59549 1.324056  604.7101       24.26560 18.65963      144.5  643.5775       34.75597 567.7473       33.89375 67.45538 1.845910 63.32256 1.918012 4.132820       2.661983 0.12 
1 1 1 -15 6  28 o 52.77784 1.328602  392.4389       19.57546 41.32086      -52.0  420.7062       28.11827 365.8534       27.26901 54.43166 1.851650 50.72037 1.927824 3.711292       2.673035 0.23 
1 1 1 -15 6  29 f 15.86719 2.246984  36.87491       9.682835 27.85518      86.9   49.61039       14.08263 25.45554       13.33512 18.21809 2.860922 12.80924 3.585328 5.408856       4.586878 0.05 
1 1 1 -15 6  30 o 19.96119 2.893335  60.38474       15.66613 12.02274      -98.7  0.000000       0.000000 60.38474       15.66613 ?        ?        19.96119 2.893335 ?              ?        0.03 
1 1 1 -15 6  31 o 26.91945 1.837435  105.3784       13.73654 9.578484      -149.6 122.2412       23.04822 96.08904       17.10672 28.14463 2.976132 25.31882 2.448845 2.825817       3.854115 0.04 
1 1 1 -15 6  32 o 10.16664 3.177774  16.75436       10.01843 10.19040      40.1   33.90795       14.71810 1.944588       13.67566 14.05013 3.699249 7.757644 3.375665 6.292485       5.007949 0.01 
1 1 1 -15 6  33 o 7.901321 3.083050  8.261941       9.829141 8.425097      108.5  -4.098214      14.02769 20.18378       13.77672 6.943580 3.185279 10.70436 3.741179 -3.760782      4.913494 0.01 
1 1 1 -15 6  34 o 19.94759 3.030168  67.24700       16.35713 7.380273      -56.0  67.24700       16.35713 0.000000       0.000000 19.94759 3.030168 ?        ?        ?              ?        0.03 
1 1 1 -15 6  35 o 8.536095 3.146254  12.42233       9.889472 2.866056      -61.6  9.535881       13.53013 15.73326       14.49090 8.264002 3.468840 9.328807 3.711350 -1.064805      5.080056 0.00 
1 1 1 -15 6  36 o 8.537979 3.561001  12.38288       14.12185 3.284230      152.4  13.25537       17.16448 10.55502       24.84394 8.812670 3.808451 8.951196 4.153234 -0.1385260     5.635038 0.01 
1 1 1 -15 7  1  o 131.2040 2.000454  2406.435       73.33079 47.85463      99.1   2285.935       126.0602 2468.066       90.15401 127.7348 3.535704 132.8518 2.428885 -5.116959      4.289601 0.18 
1 1 1 -15 7  2  o 153.5563 1.889927  3295.891       81.08182 20.20546      13.6   3257.087       114.2097 3335.323       115.1298 152.6042 2.678711 154.4268 2.668420 -1.822617      3.780999 0.09 
1 1 1 -15 7  3  o 147.3427 1.833610  3034.410       75.48249 62.86438      90.8   3058.262       108.0381 3011.664       105.5037 147.8790 2.614927 146.7507 2.573220 1.128357       3.668693 0.23 
1 1 1 -15 7  4  f 193.2684 2.227497  5222.159       120.2787 67.47321      166.2  5373.267       175.2239 5087.519       165.4004 195.9613 3.200460 190.6888 3.104563 5.272461       4.458840 0.32 
1 1 1 -15 7  5  o 155.2037 1.889854  3366.975       81.94850 105.9046      -76.2  3414.715       118.0597 3322.586       113.8407 156.2521 2.704364 154.1340 2.643556 2.118134       3.781795 0.40 
1 1 1 -15 7  6  o 95.44147 2.065635  1273.420       55.08096 87.33790      -91.5  1273.420       55.08096 0.000000       0.000000 95.44147 2.065635 ?        ?        ?              ?        0.22 
1 1 1 -15 7  7  o 111.0807 1.535432  1724.423       47.65189 51.74224      97.7   1808.511       70.59967 1654.060       64.58163 113.7303 2.221855 108.7696 2.125154 4.960655       3.074560 0.16 
1 1 1 -15 7  8  o 93.64934 1.413785  1225.634       36.99124 90.99409      -63.6  1275.557       54.50251 1182.997       50.36872 95.51717 2.042322 91.98933 1.959804 3.527840       2.830532 0.27 
1 1 1 -15 7  9  o 40.33191 1.280544  227.5466       14.41131 72.95665      119.8  230.8147       21.94963 225.0703       19.10626 40.58528 1.941373 40.09009 1.709725 0.4951897      2.586907 0.10 
1 1 1 -15 7  10 o 90.66925 1.945129  1149.474       49.27416 57.16885      3.6    0.000000       0.000000 1149.474       49.27416 ?        ?        90.66925 1.945129 ?              ?        0.19 
1 1 1 -15 7  11 o 102.4271 1.468743  1466.443       42.03118 29.71324      -18.3  1487.784       60.82019 1446.934       58.15169 103.1375 2.110670 101.7154 2.046278 1.422081       2.939758 0.12 
1 1 1 -15 7  12 o 194.0183 2.222572  5266.400       120.4785 54.58335      -83.6  5273.512       170.9068 5259.374       169.8626 194.0030 3.153117 193.7455 3.138018 0.2574615      4.448517 0.40 
1 1 1 -15 7  13 o 144.7539 2.063690  2931.217       83.46136 93.15073      -157.6 3042.184       149.2858 2880.763       100.6626 147.2535 3.628624 143.4545 2.511559 3.799026       4.413031 0.49 
1 1 1 -15 7  14 o 74.47369 1.144447  775.1565       23.81274 16.39712      4.3    844.5824       39.96131 736.9302       29.65241 77.70849 1.840604 72.60347 1.461813 5.105019       2.350472 0.05 
1 1 1 -15 7  15 o 102.8333 1.306280  1478.231       37.53020 17.46912      111.7  1447.490       59.42196 1498.631       48.40707 101.7046 2.091199 103.5180 1.673718 -1.813316      2.678515 0.08 
1 1 1 -15 7  16 o 110.1232 1.359374  1695.464       41.82427 55.05160      -102.2 1813.690       70.00887 1629.851       52.15431 113.8235 2.201458 107.9444 1.729335 5.879082       2.799467 0.28 
1 1 1 -15 7  17 o 89.69065 2.724113  1128.835       68.18353 106.1264      2.4    0.000000       0.000000 1128.835       68.18353 ?        ?        89.69065 2.724113 ?              ?        0.40 
1 1 1 -15 7  18 o 110.3189 1.376498  1701.865       42.42638 36.26180      176.3  1787.528       71.34975 1655.009       52.76895 112.9631 2.260710 108.7567 1.736648 4.206459       2.850747 0.18 
1 1 1 -15 7  19 o 71.62592 1.067192  717.1741       21.35619 37.56742      -132.5 712.9420       30.81962 721.0833       29.62047 71.38695 1.545246 71.79795 1.476621 -0.4110031     2.137334 0.13 
1 1 1 -15 7  20 o 64.39792 1.230634  579.9460       22.14173 54.43728      113.8  567.1552       38.64640 586.1962       27.01518 63.57458 2.178999 64.72768 1.493850 -1.153099      2.641898 0.17 
1 1 1 -15 7  21 o 64.26716 1.217188  577.6893       21.85534 48.64793      -112.7 564.2643       29.46386 594.1121       32.58795 63.46050 1.663221 65.10286 1.793329 -1.642361      2.445881 0.15 
1 1 1 -15 7  22 f 79.54809 1.194890  885.2176       26.55636 38.41772      8.6    940.5438       39.42913 839.2821       35.92738 81.93436 1.722425 77.40600 1.661269 4.528366       2.393024 0.16 
1 1 1 -15 7  23 f 97.92751 1.352157  1342.584       36.99495 30.11974      -20.2  1480.615       58.70858 1251.676       47.64462 102.6935 2.046198 94.47322 1.805071 8.220291       2.728591 0.17 
1 1 1 -15 7  24 o 26.07110 1.450932  95.54849       10.52691 37.16659      -169.1 94.52920       14.15992 96.80791       15.73967 25.86222 1.974606 26.14213 2.174658 -0.2799072     2.937380 0.06 
1 1 1 -15 7  25 o 31.33071 1.403152  137.9562       12.25131 35.89973      179.1  162.2633       16.80727 110.3985       17.89586 33.92513 1.779451 27.86447 2.319768 6.060659       2.923657 0.08 
1 1 1 -15 7  26 o 41.66325 1.309021  243.9004       15.21848 34.64935      -19.6  244.2639       20.74187 243.4766       22.39775 41.58999 1.789226 41.48426 1.937813 0.1057281      2.637509 0.13 
1 1 1 -15 7  27 o 57.04358 1.830457  460.6133       29.13497 26.86446      90.2   460.6133       29.13497 0.000000       0.000000 57.04358 1.830457 ?        ?        ?              ?        0.15 
1 1 1 -15 7  28 f 51.84317 1.322907  378.8447       19.14594 17.31081      -161.7 409.6506       27.29655 349.0127       26.86159 53.69781 1.822090 49.50109 1.946046 4.196716       2.665915 0.10 
1 1 1 -15 7  29 f 15.69025 3.330031  38.01881       14.14564 13.98346      -34.1  0.000000       0.000000 38.01881       14.14564 ?        ?        15.69025 3.330031 ?              ?        0.03 
1 1 1 -15 7  30 o 14.92767 2.523567  33.59803       10.15016 20.18528      -175.8 37.93224       14.43806 29.36272       14.27236 15.45269 3.433383 13.47940 3.684984 1.973293       5.036589 0.04 
1 1 1 -15 7  31 o 11.14151 3.032607  19.81969       9.690787 4.362947      -72.3  9.258830       13.63903 30.58689       13.77162 8.999888 3.593948 13.58490 3.579075 -4.585011      5.072104 0.01 
1 1 1 -15 7  32 o 17.29547 2.376345  45.86031       11.17969 9.139500      81.4   63.51771       15.97903 28.92884       15.64712 19.94893 2.956285 12.74504 3.969486 7.203892       4.949388 0.02 
1 1 1 -15 7  33 o 8.816609 3.173778  12.37769       9.979035 4.341997      177.9  19.17717       13.93698 5.224586       14.29479 10.42688 3.751079 8.085714 3.484803 2.341166       5.120005 0.01 
1 1 1 -15 7  34 o 15.61956 2.626445  39.97595       11.05535 19.90727      -101.3 47.07909       15.08684 31.73860       16.24678 16.15129 3.448280 12.50080 4.062567 3.650485       5.328704 0.06 
1 1 1 -15 7  35 o 7.493985 3.315434  4.179509       13.69511 9.618432      107.7  4.179509       13.69511 0.000000       0.000000 7.493985 3.315434 ?        ?        ?              ?        0.01 
1 1 1 -15 7  36 o 5.979558 2.801465  -4.692987      11.75162 7.789821      154.8  -1.771476      13.27678 -15.26248      25.25318 6.598220 3.052647 7.411885 3.628958 -0.8136654     4.742150 0.01 
1 1 1 -15 8  1  o 82.68376 1.407077  955.4047       32.50490 107.3077      75.0   981.2953       46.99747 931.6628       45.00497 83.78001 2.007813 81.63487 1.973213 2.145142       2.815117 0.26 
1 1 1 -15 8  2  o 66.22038 1.331738  612.7864       24.63889 70.75457      119.0  608.1534       35.49480 617.0947       34.22896 65.92934 1.929045 66.41692 1.846400 -0.4875793     2.670282 0.14 
1 1 1 -15 8  3  o 237.1429 3.055337  7869.594       202.4324 25.91411      -47.5  7631.241       343.4774 7996.448       250.5757 233.1257 5.273480 238.9414 3.753502 -5.815781      6.472895 0.18 
1 1 1 -15 8  4  o 42.24599 1.551148  249.7642       18.27728 42.90947      -83.2  253.2146       23.46731 244.4442       29.14003 42.51339 1.981174 41.73147 2.510897 0.7819176      3.198383 0.06 
1 1 1 -15 8  5  o 124.0524 1.640071  2150.861       56.84323 28.56941      -24.9  2149.557       81.33183 2152.107       79.47718 123.9817 2.347967 124.0582 2.293010 -0.7650757E-01 3.281897 0.11 
1 1 1 -15 8  6  o 227.9875 2.544875  7270.357       162.1019 29.50895      174.9  7481.452       236.4329 7083.109       222.6784 231.1163 3.661564 224.8980 3.543900 6.218231       5.095712 0.22 
1 1 1 -15 8  7  o 131.7917 1.694561  2427.824       62.39593 39.59367      -39.4  2526.277       91.76073 2343.150       85.09782 134.3940 2.443803 129.4372 2.353144 4.956818       3.392559 0.17 
1 1 1 -15 8  8  o 115.6919 1.814785  1871.147       58.65959 20.02074      -150.7 1943.225       74.51592 1753.696       95.12059 117.8750 2.262646 111.8858 3.045740 5.989143       3.794219 0.08 
1 1 1 -15 8  9  o 118.1113 1.810295  1950.346       59.73811 13.72300      121.6  1988.019       105.1489 1932.391       72.59111 119.1069 3.162580 117.5432 2.210421 1.563721       3.858481 0.06 
1 1 1 -15 8  10 o 168.0685 1.992780  3950.184       93.57427 92.95125      -146.7 4092.600       136.9690 3825.537       128.1398 170.9737 2.867360 165.3128 2.774384 5.660904       3.989858 0.52 
1 1 1 -15 8  11 o 88.82861 1.375958  1102.883       34.14828 56.96420      129.1  1112.836       49.03777 1093.514       47.58110 89.20244 1.967629 88.42675 1.925928 0.7756882      2.753318 0.20 
1 1 1 -15 8  12 o 53.92540 1.735444  407.0360       26.11253 19.68781      -120.3 0.000000       0.000000 407.0360       26.11253 ?        ?        53.92540 1.735444 ?              ?        0.04 
1 1 1 -15 8  13 o 103.4816 1.670267  1497.356       48.29030 10.94281      51.3   0.000000       0.000000 1497.356       48.29030 ?        ?        103.4816 1.670267 ?              ?        0.05 
1 1 1 -15 8  14 o 118.9155 1.570249  1977.258       52.16962 36.97595      64.9   2062.498       108.4553 1951.598       59.50631 121.2306 3.204857 118.1237 1.803080 3.106911       3.677255 0.19 
1 1 1 -15 8  15 o 120.6800 1.599724  2036.652       53.93758 17.73939      -71.1  2157.208       80.19461 1937.067       72.88653 124.1281 2.312407 117.6347 2.217692 6.493446       3.203964 0.10 
1 1 1 -15 8  16 o 66.50070 1.261044  618.2307       23.42973 45.87473      -6.1   652.3342       35.46457 591.8176       31.21081 68.25565 1.861448 65.02159 1.719563 3.234055       2.534144 0.15 
1 1 1 -15 8  17 o 130.7228 1.506251  2389.926       55.01226 27.49352      38.3   2461.140       90.47244 2348.150       69.29417 132.5317 2.443351 129.5293 1.914775 3.002350       3.104244 0.17 
1 1 1 -15 8  18 o 64.75665 1.786090  587.3121       32.28371 29.72682      -76.2  0.000000       0.000000 587.3121       32.28371 ?        ?        64.75665 1.786090 ?              ?        0.09 
1 1 1 -15 8  19 o 64.60051 1.599575  583.9467       28.87031 15.77489      -126.8 485.6418       63.11729 609.9558       32.46564 58.55144 3.880225 65.98842 1.762522 -7.436981      4.261764 0.05 
1 1 1 -15 8  20 o 31.66618 1.351543  140.5254       11.92989 68.56116      59.1   145.5957       15.17657 132.3258       19.29985 32.20491 1.692654 30.63499 2.271041 1.569921       2.832438 0.11 
1 1 1 -15 8  21 o 57.74797 1.101288  466.3630       17.76841 74.22561      -96.0  454.9437       25.62673 476.9352       24.65791 56.97884 1.611407 58.35131 1.513777 -1.372467      2.210916 0.21 
1 1 1 -15 8  22 o 15.30841 1.879376  33.34506       7.869658 36.51871      -111.9 33.20324       10.27083 33.54670       12.24687 15.17054 2.510988 15.16735 2.996364 0.3189087E-02  3.909381 0.03 
1 1 1 -15 8  23 o 65.45591 1.212485  599.6647       22.17359 15.20878      162.8  625.6594       32.64313 577.3950       30.21396 66.76769 1.751418 64.14976 1.687248 2.617935       2.431927 0.06 
1 1 1 -15 8  24 o 52.22404 1.218901  381.9471       17.78483 14.75747      -173.4 357.2356       24.62364 408.8974       25.71492 50.40984 1.751000 53.94384 1.708364 -3.533997      2.446326 0.05 
1 1 1 -15 8  25 o 22.92232 1.593819  74.17667       10.14366 19.75976      -9.5   72.35244       13.45598 76.57790       15.43802 22.53755 2.163508 23.13685 2.424181 -0.5993004     3.249218 0.04 
1 1 1 -15 8  26 o 47.45798 1.900470  318.6030       25.14791 7.296892      -118.9 0.000000       0.000000 318.6030       25.14791 ?        ?        47.45798 1.900470 ?              ?        0.03 
1 1 1 -15 8  27 o 14.79338 2.349101  31.95235       9.384955 23.66816      110.8  40.47188       12.51177 20.99267       14.19090 16.55780 2.804626 11.95021 3.788461 4.607587       4.713636 0.04 
1 1 1 -15 8  29 o 7.941412 2.994556  7.346563       9.059579 7.146430      32.6   1.582257       12.54819 13.62282       13.09357 7.733519 3.297494 10.02208 3.631743 -2.288561      4.905408 0.01 
1 1 1 -15 8  30 o 10.40535 3.134361  16.87005       9.859844 10.93313      -121.0 7.634474       14.30155 25.23633       13.61185 8.959146 3.643679 12.48061 3.664108 -3.521465      5.167406 0.01 
1 1 1 -15 8  31 o 6.200419 2.764377  -2.032856      9.706973 26.54116      82.1   9.483973       14.19537 -12.14792      13.30346 9.088045 3.653725 6.158035 2.914308 2.930010       4.673639 0.02 
1 1 1 -15 8  32 o 14.14430 2.781814  32.06641       10.60121 15.31334      -103.5 27.94903       14.89028 36.29868       15.09660 12.51080 3.868342 14.37153 3.728355 -1.860731      5.372588 0.03 
1 1 1 -15 8  33 o 30.45011 1.686847  137.0889       14.29469 16.95995      -18.0  201.1219       21.03309 82.12465       19.48684 36.39181 2.077286 21.95307 3.277352 14.43874       3.880226 0.08 
1 1 1 -15 8  34 o 6.936642 2.935564  4.360202       9.817587 5.616815      100.5  9.587615       13.30216 -1.893875      14.54992 8.339128 3.465299 7.055548 3.239373 1.283580       4.743610 0.01 
1 1 1 -15 8  35 o 8.760079 3.407307  13.62336       11.97516 10.15823      -142.1 13.95881       13.79636 12.59842       24.11551 8.881166 3.590850 9.234102 4.213450 -0.3529358     5.536006 0.01 
1 1 1 -15 9  1  o 279.0426 3.045589  10898.89       237.4394 40.16546      77.1   10942.96       337.4177 10855.65       334.1855 279.3258 4.323605 278.2155 4.299277 1.110260       6.097322 0.33 
1 1 1 -15 9  2  o 70.04701 1.347353  685.6877       26.36827 25.86168      78.7   706.1974       38.45324 667.4841       36.22700 71.04593 1.939051 69.07297 1.878958 1.972961       2.700074 0.06 
1 1 1 -15 9  3  o 127.5408 1.937665  2274.173       69.04606 79.62006      -56.2  2338.072       87.02676 2165.623       113.4292 129.2923 2.409181 124.3263 3.268345 4.965988       4.060324 0.31 
1 1 1 -15 9  4  o 30.22002 1.759247  128.0919       14.78940 36.56135      78.2   163.5102       35.40607 120.6060       16.27746 33.95064 3.797650 29.30239 2.000253 4.648256       4.292220 0.04 
1 1 1 -15 9  5  o 19.46788 1.848349  53.45974       9.932961 43.87615      74.8   51.21866       16.21544 54.80573       12.56665 18.86970 3.189298 19.65814 2.333526 -0.7884369     3.951830 0.03 
1 1 1 -15 9  6  o 42.29514 1.307675  250.2324       15.43401 108.7648      -143.2 236.1241       23.22194 261.3957       20.65658 41.04387 2.031379 43.20899 1.714496 -2.165123      2.658194 0.16 
1 1 1 -15 9  7  o 125.3909 1.646071  2197.821       57.66673 41.44485      -86.7  2216.332       83.18416 2180.694       80.01431 125.8747 2.365329 124.8635 2.293619 1.011147       3.294764 0.18 
1 1 1 -15 9  8  o 202.6759 2.656041  5748.596       150.3999 3.471313      1.8    5862.840       265.6066 5694.675       182.4726 204.3025 4.653228 201.6353 3.239069 2.667114       5.669576 0.03 
1 1 1 -15 9  9  o 87.12703 2.683007  1063.523       65.23305 65.79945      88.8   0.000000       0.000000 1063.523       65.23305 ?        ?        87.12703 2.683007 ?              ?        0.22 
1 1 1 -15 9  10 o 75.45763 1.312791  795.8060       27.67641 38.55520      104.1  842.2438       41.12341 757.3575       37.41904 77.60666 1.896616 73.59508 1.819839 4.011581       2.628491 0.12 
1 1 1 -15 9  11 o 101.8314 1.467287  1449.567       41.74529 46.42051      47.3   1463.320       60.02282 1436.682       58.09775 102.2770 2.100523 101.3450 2.051852 0.9319916      2.936375 0.19 
1 1 1 -15 9  12 o 143.6459 1.784382  2885.585       71.61299 40.91744      -57.9  2926.733       102.9532 2847.013       99.67829 144.5857 2.548613 142.6086 2.501750 1.977066       3.571300 0.24 
1 1 1 -15 9  13 o 69.47966 1.136603  674.6876       22.06365 64.26949      -142.0 647.1896       35.69917 691.6832       28.06566 67.99506 1.880994 70.33965 1.428119 -2.344589      2.361707 0.19 
1 1 1 -15 9  14 o 72.76910 1.774791  740.6772       36.08319 50.01072      106.9  0.000000       0.000000 740.6772       36.08319 ?        ?        72.76910 1.774791 ?              ?        0.16 
1 1 1 -15 9  15 o 82.79346 1.521936  958.5526       35.20491 7.178947      -170.8 984.2697       63.44033 947.1090       42.31881 83.76014 2.714508 82.27834 1.840929 1.481796       3.279874 0.03 
1 1 1 -15 9  16 o 96.80587 1.627900  1310.822       44.02913 50.68281      -91.3  0.000000       0.000000 1310.822       44.02913 ?        ?        96.80587 1.627900 ?              ?        0.22 
1 1 1 -15 9  17 o 73.33858 1.184213  751.9255       24.26461 31.22381      -173.4 827.1136       42.75433 716.2009       29.47063 76.83896 1.993218 71.56030 1.474030 5.278656       2.479048 0.10 
1 1 1 -15 9  18 o 81.05862 1.387365  918.9418       31.41961 6.895982      -159.4 926.4052       76.48404 917.4266       34.46169 81.08355 3.383628 80.98204 1.523130 0.1015091      3.710643 0.03 
1 1 1 -15 9  20 o 137.1200 1.798421  2633.429       68.89742 10.18274      5.2    2764.945       83.14031 2345.136       123.0948 140.4308 2.119036 128.9117 3.420744 11.51915       4.023904 0.07 
1 1 1 -15 9  21 o 62.68905 1.144419  549.6793       20.04414 31.24450      138.2  647.1877       31.82578 485.5738       25.80511 67.97364 1.675821 58.86687 1.570407 9.106766       2.296640 0.10 
1 1 1 -15 9  22 o 28.42991 1.320407  113.3752       10.45939 29.25409      40.2   111.6278       14.04325 115.5521       15.67444 28.16026 1.794259 28.63076 1.971550 -0.4705009     2.665778 0.05 
1 1 1 -15 9  23 o 81.55379 1.346743  931.5138       30.68595 47.17681      -146.2 931.2134       42.42640 931.8433       44.43631 81.44454 1.864504 81.45267 1.952639 -0.8132935E-02 2.699847 0.23 
1 1 1 -15 9  24 o 83.77485 1.303307  983.5516       30.50502 21.24824      76.1   1029.461       45.27068 945.3696       41.28543 85.55602 1.893894 82.01344 1.801777 3.542580       2.614045 0.12 
1 1 1 -15 9  25 o 29.92108 1.408785  125.9774       11.74388 38.25301      39.0   134.5105       15.72892 115.2277       17.65398 30.84425 1.833488 28.45283 2.238808 2.391422       2.893776 0.10 
1 1 1 -15 9  26 o 50.22137 1.286748  354.5278       18.03994 32.57284      -140.6 385.6520       25.17760 321.6916       25.86077 52.25288 1.726992 47.64658 1.946770 4.606304       2.602386 0.15 
1 1 1 -15 9  27 f 56.93943 1.923048  460.6242       30.54854 18.96124      8.8    0.000000       0.000000 460.6242       30.54854 ?        ?        56.93943 1.923048 ?              ?        0.11 
1 1 1 -15 9  28 o 39.86094 1.372652  224.5872       15.26407 16.97005      21.1   240.0630       21.04114 207.3956       22.17692 41.02369 1.840479 38.00688 2.096592 3.016811       2.789814 0.08 
1 1 1 -15 9  29 o 19.90561 2.684584  59.24093       14.54986 4.464102      72.7   59.24093       14.54986 0.000000       0.000000 19.90561 2.684584 ?        ?        ?              ?        0.01 
1 1 1 -15 9  30 o 29.52781 1.594126  125.3361       13.10242 17.57470      72.8   161.4607       18.84504 91.53283       18.22952 33.23439 2.039364 24.57335 2.699623 8.661043       3.383338 0.07 
1 1 1 -15 9  31 o 7.269316 2.978789  4.535777       9.646710 5.802015      -150.6 -8.358168      13.88447 16.56851       13.41277 6.643667 3.090163 10.26896 3.681626 -3.625294      4.806608 0.01 
1 1 1 -15 9  32 o 16.39183 2.489228  42.03880       11.04203 22.08937      -94.9  66.35783       15.85528 19.13554       15.38684 20.32144 2.872607 10.59132 3.920775 9.730123       4.860488 0.06 
1 1 1 -15 9  33 o 10.72107 3.131514  19.98940       9.964330 18.33634      69.7   20.77110       13.73527 19.12094       14.47738 10.63328 3.734123 10.28640 3.804004 0.3468857      5.330490 0.03 
1 1 1 -15 9  34 o 9.197882 3.252622  15.04474       10.43500 18.74794      -176.1 14.91835       14.13333 15.19621       15.47198 9.229842 3.667455 9.327202 3.791151 -0.9735966E-01 5.274756 0.03 
1 1 1 -15 9  35 o 13.37370 3.527399  35.15000       13.36714 14.77874      48.6   37.89062       15.37814 26.67879       27.03660 13.41170 3.882477 10.35748 4.615901 3.054224       6.031597 0.04 
1 1 1 -15 10 1  o 85.28020 1.422363  1016.433       33.88984 28.77171      -13.3  1000.609       47.98251 1032.185       47.87261 84.59341 2.030185 85.91920 1.994280 -1.325798      2.845840 0.08 
1 1 1 -15 10 2  o 54.27774 1.542791  412.1109       23.37215 61.55554      -98.5  425.0201       29.80392 391.4926       37.66595 55.10070 1.939023 52.83669 2.559151 2.264008       3.210773 0.11 
1 1 1 -15 10 3  o 87.76471 1.420810  1076.531       34.83908 39.12928      67.5   1075.206       50.18211 1077.763       48.40569 87.68831 2.048314 87.79564 1.973389 -0.1073303     2.844266 0.11 
1 1 1 -15 10 4  o 223.3912 2.510566  6981.782       156.6926 76.85159      170.7  6997.458       222.9834 6966.490       220.2358 223.4699 3.571434 222.9818 3.535149 0.4881592      5.025178 0.51 
1 1 1 -15 10 5  o 98.91383 1.705224  1367.741       47.12477 85.63544      -98.0  1472.585       90.16891 1328.343       55.27436 102.4987 3.152421 97.46434 2.029865 5.034378       3.749414 0.29 
1 1 1 -15 10 6  o 49.43397 1.295147  341.7546       17.87232 46.92642      83.7   385.8456       28.13060 311.9109       23.14355 52.49563 1.921224 47.20134 1.758023 5.294292       2.604179 0.08 
1 1 1 -15 10 7  o 41.35844 1.419422  239.3604       16.37730 76.92136      50.2   272.1351       30.19794 225.7039       19.49298 44.03276 2.464490 40.14175 1.742234 3.891010       3.018127 0.12 
1 1 1 -15 10 8  o 38.44781 1.322019  206.8469       14.17992 39.38690      139.6  198.2618       21.73758 213.2060       18.70846 37.59303 2.077713 39.01292 1.720633 -1.419899      2.697679 0.06 
1 1 1 -15 10 9  o 70.36874 1.294976  692.0791       25.45965 5.957996      -21.1  709.7173       37.64566 677.2119       34.56238 71.21462 1.893741 69.57080 1.779600 1.643822       2.598698 0.02 
1 1 1 -15 10 10 o 117.7874 1.832878  1940.156       60.31751 30.84436      66.4   1977.244       75.63195 1875.345       99.97913 118.8738 2.277237 115.6493 3.097038 3.224548       3.844145 0.15 
1 1 1 -15 10 11 o 37.44374 1.336888  196.2236       13.96329 48.10310      -141.8 189.7241       20.92060 201.4451       18.75118 36.77056 2.044449 37.91274 1.775171 -1.142181      2.707583 0.08 
1 1 1 -15 10 12 o 39.13884 1.114805  214.2617       12.17797 21.39438      -102.5 264.0629       22.41300 193.4006       14.50604 43.41096 1.852205 37.16868 1.399385 6.242287       2.321409 0.04 
1 1 1 -15 10 13 o 113.7188 1.549857  1808.256       49.24191 42.64809      23.9   1737.373       68.81809 1882.624       70.48911 111.4127 2.210839 115.9801 2.175344 -4.567352      3.101601 0.21 
1 1 1 -15 10 14 o 107.0465 1.501496  1602.309       44.90633 50.80372      -81.1  1628.618       65.79317 1579.364       61.44394 107.8636 2.183208 106.2310 2.070222 1.632629       3.008690 0.25 
1 1 1 -15 10 15 o 71.59890 1.161973  716.5894       23.24413 42.40418      -83.1  793.6133       40.54825 678.8901       28.36784 75.28196 1.929427 69.67736 1.457216 5.604599       2.417885 0.14 
1 1 1 -15 10 16 o 41.03260 1.226951  235.5946       14.05008 31.67032      -120.0 212.9338       29.53798 242.2209       15.97275 38.87131 2.737327 41.59731 1.376265 -2.725998      3.063831 0.06 
1 1 1 -15 10 17 o 95.75488 1.627009  1282.827       43.52730 47.13075      -102.6 0.000000       0.000000 1282.827       43.52730 ?        ?        95.75488 1.627009 ?              ?        0.21 
1 1 1 -15 10 18 o 52.56689 1.427308  386.8129       20.94299 29.38053      -28.2  395.1211       36.80391 382.8344       25.46855 53.01816 2.491581 52.26882 1.746470 0.7493401      3.042718 0.07 
1 1 1 -15 10 19 o 82.15209 1.133898  943.7087       26.02577 91.30422      76.9   1014.040       39.55116 889.9985       34.56308 85.11101 1.663270 79.74646 1.551280 5.364548       2.274409 0.35 
1 1 1 -15 10 20 o 70.74828 1.111127  699.9824       21.96293 13.02839      -91.5  733.8651       32.88491 672.6992       29.50913 72.39526 1.625832 69.32249 1.523602 3.072769       2.228159 0.05 
1 1 1 -15 10 21 o 17.84514 1.918338  45.16159       9.414347 19.08079      -176.5 43.34947       9.919462 61.60757       29.88299 17.45646 2.074376 20.33810 5.229907 -2.881639      5.626274 0.02 
1 1 1 -15 10 22 o 21.84799 1.506987  67.18752       9.142456 28.92591      -158.4 67.08605       11.62496 67.35204       14.80191 21.77884 1.930471 21.73549 2.481893 0.4335403E-01  3.144282 0.04 
1 1 1 -15 10 23 o 22.71498 1.497447  72.64716       9.450299 41.83831      101.2  64.43595       12.26377 84.65086       14.82784 21.30319 2.087238 24.42631 2.196170 -3.123117      3.029806 0.06 
1 1 1 -15 10 24 o 31.97818 1.355444  143.6670       12.08259 37.84678      -46.3  163.2825       16.39733 120.3633       17.87253 34.03681 1.729977 29.12011 2.213337 4.916702       2.809213 0.09 
1 1 1 -15 10 25 o 19.68405 1.722774  54.99539       9.379035 31.81467      -63.7  53.52975       12.18433 57.12670       14.69306 19.29739 2.305473 19.83871 2.722607 -0.5413113     3.567604 0.06 
1 1 1 -15 10 26 o 21.76155 1.919906  67.55301       11.55336 21.71599      49.4   74.82283       17.88456 62.34649       15.13526 22.62949 2.894950 20.69490 2.680590 1.934584       3.945415 0.05 
1 1 1 -15 10 27 o 22.57359 1.692292  72.54276       10.59532 11.27832      36.3   68.65978       14.40165 77.12418       15.64334 21.74875 2.410528 23.04427 2.468118 -1.295513      3.449964 0.03 
1 1 1 -15 10 28 o 24.20877 1.670431  83.69405       11.22900 9.899926      -158.3 101.2870       15.34597 63.41862       16.47442 26.48612 2.090737 20.57268 2.950558 5.913439       3.616210 0.03 
1 1 1 -15 10 29 f 14.66949 2.506969  32.40020       9.906023 6.677349      24.7   28.69019       13.35059 36.94477       14.77608 13.39704 3.521253 15.21078 3.543096 -1.813738      4.995273 0.01 
1 1 1 -15 10 30 o 11.28479 3.390983  20.59676       11.55078 26.02659      174.2  17.93356       13.84412 26.69789       20.95407 10.70894 3.749784 12.60136 4.590234 -1.892418      5.927152 0.04 
1 1 1 -15 10 31 o 13.73739 2.905992  30.30117       10.80471 10.19215      -13.3  53.15619       15.19625 6.934305       15.36548 18.15629 3.107351 8.764024 3.688757 9.392262       4.823127 0.02 
1 1 1 -15 10 32 o 12.52885 3.030546  26.36538       10.49140 1.828661      -114.7 23.48094       14.70857 29.35287       14.96902 11.35256 3.870162 12.59913 3.875558 -1.246573      5.477052 0.00 
1 1 1 -15 10 33 o 11.42543 3.154363  23.01255       10.39962 6.438858      145.4  37.39118       14.45880 7.601189       14.96905 14.19304 3.631696 8.349897 3.581885 5.843142       5.100893 0.01 
1 1 1 -15 10 34 o 6.587754 2.950973  0.5753913      11.20117 8.297733      -54.3  5.658862       13.04506 -13.69078      21.85344 7.620434 3.306601 7.285690 3.523041 0.3347440      4.831710 0.01 
1 1 1 -15 10 35 o 6.807762 3.044440  2.202169       11.86857 6.926087      165.4  -13.82851      13.65153 51.82980       24.01967 5.655389 2.746422 13.55129 4.917743 -7.895899      5.632675 0.01 
1 1 1 -15 11 1  o 90.33873 1.461829  1140.662       36.89617 71.11690      -125.2 1096.958       51.68484 1186.078       52.68774 88.56697 2.088722 92.09636 2.047652 -3.529388      2.925002 0.20 
1 1 1 -15 11 2  o 109.3783 1.557958  1672.266       47.60995 5.383896      -9.6   1730.206       69.49648 1621.025       65.35543 111.2215 2.236471 107.6588 2.172807 3.562630       3.118155 0.02 
1 1 1 -15 11 3  o 72.82470 1.349984  741.2049       27.46743 53.67012      26.0   732.8167       39.66082 748.9366       38.07719 72.36631 1.963432 73.16458 1.864262 -0.7982712     2.707497 0.13 
1 1 1 -15 11 4  o 59.58604 1.321645  496.2105       22.00240 16.78408      -28.3  504.3814       32.68033 489.4361       29.75691 60.02704 1.951220 59.13899 1.803062 0.8880501      2.656744 0.03 
1 1 1 -15 11 5  o 225.9254 2.912895  7146.459       183.8658 29.42404      177.5  7461.276       331.2870 7006.319       221.0330 230.2974 5.148782 223.5795 3.538460 6.717926       6.247452 0.23 
1 1 1 -15 11 6  o 133.3525 1.715244  2486.196       63.90547 17.77435      95.7   2532.856       92.85829 2444.211       88.08267 134.5395 2.470359 132.1717 2.385289 2.367767       3.433989 0.09 
1 1 1 -15 11 7  o 74.36925 1.548535  773.1548       32.17549 37.01854      69.6   765.4158       61.91629 776.0179       37.65979 73.86512 3.006514 74.49747 1.809363 -0.6323471     3.508977 0.10 
1 1 1 -15 11 8  o 126.9524 1.657902  2253.315       58.80450 44.82566      -138.2 2340.218       86.61689 2179.015       80.09028 129.3190 2.397339 124.7944 2.297069 4.524643       3.320204 0.22 
1 1 1 -15 11 9  o 142.6498 1.782313  2845.514       71.03396 55.08978      40.0   2824.663       100.9900 2865.932       99.93270 142.0520 2.544605 143.0911 2.499679 -1.039093      3.566989 0.30 
1 1 1 -15 11 10 o 58.81445 1.270679  483.4881       20.88001 22.84624      -172.2 490.4841       31.06979 477.7262       28.19647 59.18944 1.881201 58.42387 1.729306 0.7655640      2.555272 0.06 
1 1 1 -15 11 11 o 136.5797 2.017431  2609.738       76.98316 55.10220      -81.5  2682.024       96.42050 2482.636       127.8550 138.4042 2.493499 132.9798 3.444187 5.424408       4.252054 0.31 
1 1 1 -15 11 12 o 80.94172 1.332377  915.8607       30.13078 52.61039      50.7   983.8570       45.85138 864.1804       39.97353 83.85868 1.957012 78.60106 1.820259 5.257622       2.672684 0.19 
1 1 1 -15 11 13 o 127.6453 1.657709  2278.744       59.11857 71.94550      126.6  2403.706       88.42847 2177.753       79.49570 131.0129 2.415835 124.7199 2.281377 6.293022       3.322791 0.40 
1 1 1 -15 11 14 o 135.3338 1.539942  2561.359       58.22662 11.73295      -23.0  2700.364       97.52228 2484.356       72.58397 138.8307 2.514244 133.2399 1.949825 5.590820       3.181704 0.07 
1 1 1 -15 11 15 o 69.32026 1.161392  671.7331       22.49312 8.418303      37.3   724.5677       39.18256 645.7636       27.47038 71.92390 1.951687 67.95432 1.446894 3.969582       2.429524 0.03 
1 1 1 -15 11 16 o 118.7315 1.610321  1972.166       53.41821 84.85242      120.8  2536.108       137.3436 1871.651       57.98363 134.1855 3.666903 115.6460 1.794585 18.53948       4.082489 0.42 
1 1 1 -15 11 17 o 196.6302 2.603258  5424.064       143.0139 30.20761      2.4    5826.556       264.6798 5258.101       169.9603 202.8441 4.670331 193.4103 3.145262 9.433762       5.630690 0.28 
1 1 1 -15 11 18 o 38.06581 1.266957  202.8743       13.45557 12.67247      4.7    206.4407       28.27963 201.8307       15.29822 38.25436 2.662570 37.95480 1.445299 0.2995605      3.029549 0.02 
1 1 1 -15 11 19 o 52.94010 1.066019  391.8850       15.76742 21.70825      -112.7 402.6233       23.69803 383.3553       21.12082 53.60686 1.584009 52.32026 1.446262 1.286606       2.144938 0.06 
1 1 1 -15 11 20 o 52.01674 1.089121  378.4117       15.82814 13.70162      -23.3  397.1611       23.46996 362.7702       21.43671 53.23293 1.579799 50.88129 1.509627 2.351643       2.185118 0.04 
1 1 1 -15 11 21 o 114.9509 1.553821  1850.953       49.90271 35.02623      158.9  1939.177       71.76318 1768.349       69.44029 117.5011 2.185993 112.1982 2.215210 5.302948       3.112190 0.22 
1 1 1 -15 11 22 o 84.90027 1.637924  1010.738       38.85203 30.86442      -95.8  1018.187       44.69548 987.7072       78.59155 85.16196 1.878483 83.35142 3.381854 1.810539       3.868544 0.17 
1 1 1 -15 11 23 o 70.69028 1.223262  699.9926       24.15962 47.28635      60.7   738.3875       35.76009 667.7516       32.76922 72.49547 1.765538 68.95488 1.700945 3.540588       2.451599 0.22 
1 1 1 -15 11 24 o 60.58495 1.228128  514.6714       20.78831 17.83370      40.2   559.3558       30.03137 473.5615       28.80518 63.02845 1.706977 57.96951 1.780637 5.058941       2.466666 0.09 
1 1 1 -15 11 25 o 41.39318 1.299990  240.8873       15.01554 38.07603      -77.7  287.8705       21.06259 192.3321       21.41208 45.16218 1.672155 36.79027 2.091743 8.371910       2.677964 0.15 
1 1 1 -15 11 26 o 26.69685 1.494631  100.7799       11.10369 29.60805      125.1  111.0667       15.06430 88.54256       16.43049 27.91731 1.943501 24.77658 2.403716 3.140736       3.091124 0.08 
1 1 1 -15 11 27 o 47.84805 1.313532  322.9815       17.54303 26.13332      -113.9 360.8622       24.65226 284.1182       24.96998 50.38743 1.753826 44.58129 2.009893 5.806141       2.667504 0.14 
1 1 1 -15 11 28 o 41.09687 1.359773  239.2821       15.59149 6.365213      127.1  257.5426       21.45548 218.8486       22.69619 42.40855 1.815012 38.92847 2.094483 3.480080       2.771484 0.03 
1 1 1 -15 11 29 o 18.29702 2.068711  49.20115       10.38999 4.171158      126.9  66.37347       14.35471 30.30533       15.05784 21.06801 2.486561 13.57805 3.813251 7.489963       4.552347 0.01 
1 1 1 -15 11 30 o 26.82630 1.698961  104.3980       12.66829 5.541297      -124.2 100.5401       17.05919 109.1413       18.91564 25.86611 2.387495 26.82318 2.554882 -0.9570713     3.496792 0.02 
1 1 1 -15 11 31 o 11.25811 3.399167  21.53039       11.58650 5.287961      5.2    23.50193       13.98554 17.21613       20.68853 11.59308 3.769388 10.68228 4.368075 0.9107971      5.769607 0.01 
1 1 1 -15 11 32 o 14.86839 3.310675  38.37638       13.39951 13.90409      110.2  75.79678       25.90866 24.71245       15.65592 19.00022 4.861290 11.43076 3.988646 7.569459       6.288198 0.04 
1 1 1 -15 11 33 o 17.61470 2.758918  51.63459       13.13228 5.954278      -17.5  51.19865       15.45742 52.76556       24.89701 16.86374 3.398297 14.57881 5.033067 2.284929       6.072906 0.02 
1 1 1 -15 11 34 o 8.742245 3.393870  13.43101       11.86327 4.660803      111.2  16.35668       13.72460 4.785758       23.59261 9.325289 3.641832 8.622053 4.016347 0.7032356      5.421622 0.01 
1 1 1 -15 11 35 o 6.340297 2.971060  -4.028726      13.22855 9.084017      -45.6  -4.028726      13.22855 0.000000       0.000000 6.340297 2.971060 ?        ?        ?              ?        0.01 
1 1 1 -15 12 1  o 154.3620 1.910662  3331.884       82.40149 22.70221      -95.0  3345.400       117.5070 3318.806       115.5834 154.5964 2.720531 153.9845 2.686627 0.6118927      3.823513 0.11 
1 1 1 -15 12 2  o 42.40374 1.655219  251.7511       19.57201 19.22228      -99.1  254.9934       23.93497 245.2081       34.00154 42.65337 2.014175 41.74546 2.933952 0.9079132      3.558789 0.03 
1 1 1 -15 12 3  o 34.29068 1.450873  164.6488       13.86863 94.19714      -4.0   180.1280       21.04323 152.7626       18.44000 35.82490 2.111773 32.98953 2.010205 2.835365       2.915563 0.11 
1 1 1 -15 12 4  o 41.27438 1.453772  238.4163       16.73821 25.28251      23.3   228.5935       28.21605 243.7499       20.79169 40.33847 2.516136 41.71481 1.788126 -1.376347      3.086800 0.04 
1 1 1 -15 12 5  o 15.45249 2.227625  34.08947       9.339846 35.87864      167.9  31.98138       14.89670 35.45491       11.98892 14.81006 3.629051 15.67270 2.842599 -0.8626423     4.609814 0.02 
1 1 1 -15 12 6  o 78.84931 1.360175  868.9919       29.96427 69.68125      -124.7 864.3746       43.91159 873.0154       40.99078 78.58896 2.001522 79.01286 1.856853 -0.4238968     2.730200 0.21 
1 1 1 -15 12 7  o 55.34826 1.284509  428.1653       19.86333 46.21710      68.0   427.2814       29.82137 428.8702       26.63063 55.23935 1.935262 55.35567 1.724004 -0.1163177     2.591800 0.10 
1 1 1 -15 12 8  o 74.81389 1.556436  782.5095       32.53302 44.36364      47.5   793.4886       63.33444 778.5742       37.91782 75.19444 3.020844 74.61472 1.818896 0.5797119      3.526171 0.13 
1 1 1 -15 12 9  o 52.82710 1.276100  390.0678       18.83443 43.82383      -159.6 375.5031       27.90819 402.2494       25.52312 51.77663 1.932636 53.60665 1.706310 -1.830017      2.578095 0.09 
1 1 1 -15 12 10 o 76.50017 1.575334  818.2875       33.67021 74.01977      54.6   780.5353       41.10466 895.2767       58.69953 74.66921 1.972055 79.90907 2.632819 -5.239853      3.289489 0.24 
1 1 1 -15 12 11 o 82.21409 1.202384  944.7610       27.61851 21.47053      13.0   968.9883       46.44223 931.5050       34.35315 83.21967 1.997452 81.62198 1.506429 1.597687       2.501828 0.08 
1 1 1 -15 12 12 o 51.78655 1.249890  374.8883       18.08422 28.92872      166.4  383.6912       28.36477 368.8594       23.47376 52.33065 1.943424 51.33020 1.638913 1.000443       2.542229 0.07 
1 1 1 -15 12 13 o 55.39641 2.411063  430.6418       37.22714 8.764365      -131.5 0.000000       0.000000 430.6418       37.22714 ?        ?        55.39641 2.411063 ?              ?        0.02 
1 1 1 -15 12 14 o 19.79111 1.566086  55.12525       8.589033 37.26867      154.1  93.80545       29.28285 51.48426       8.984189 25.46287 4.267016 19.10865 1.700568 6.354221       4.593403 0.03 
1 1 1 -15 12 15 o 21.73460 1.446444  66.35811       8.733443 45.27068      113.0  118.8981       19.81635 53.69313       9.729283 29.02201 2.467278 19.50468 1.805884 9.517326       3.057561 0.05 
1 1 1 -15 12 16 o 34.69200 1.267024  168.5165       12.26012 19.59745      -118.7 182.5175       24.59268 163.8860       14.14291 35.99659 2.460096 34.19652 1.483819 1.800064       2.872941 0.03 
1 1 1 -15 12 17 o 101.7923 1.348671  1449.280       38.35585 37.95298      121.2  1500.211       65.82713 1423.100       47.19530 103.4461 2.277614 100.8346 1.675245 2.611504       2.827361 0.19 
1 1 1 -15 12 18 o 46.36827 1.416145  301.1000       18.32441 29.63610      -143.9 0.000000       0.000000 301.1000       18.32441 ?        ?        46.36827 1.416145 ?              ?        0.07 
1 1 1 -15 12 19 o 40.56975 1.103257  230.3526       12.49357 16.28347      -76.1  245.0563       19.01450 219.1822       16.57317 41.80056 1.631273 39.54109 1.502926 2.259468       2.218070 0.03 
1 1 1 -15 12 20 o 40.83138 1.192750  233.4459       13.59216 17.60200      -72.6  247.7609       18.35673 216.0723       20.22294 42.03089 1.565943 39.21494 1.851013 2.815952       2.424546 0.04 
1 1 1 -15 12 21 o 40.27599 1.168759  227.1974       13.13780 45.79698      118.5  253.8302       19.13138 203.4297       18.07306 42.52484 1.613173 38.05158 1.704322 4.473259       2.346708 0.11 
1 1 1 -15 12 22 o 49.39809 1.163916  341.6289       16.06358 45.91856      106.0  359.1219       23.16297 325.4203       22.29647 50.56590 1.641730 48.12915 1.660612 2.436749       2.335147 0.15 
1 1 1 -15 12 23 o 14.41382 3.304805  30.83981       13.02416 28.95021      -73.0  18.37342       17.41795 46.64959       19.61506 11.91454 4.203279 17.63151 4.065066 -5.716965      5.847420 0.03 
1 1 1 -15 12 24 o 36.46535 1.266373  186.8271       12.88229 10.62819      -122.5 208.3709       17.63248 162.1617       18.86670 38.43875 1.645658 33.81995 2.005705 4.618797       2.594425 0.04 
1 1 1 -15 12 25 o 24.10318 1.497922  82.12592       10.03743 39.59420      173.0  86.02797       13.00683 76.38070       15.78261 24.58277 1.908727 22.99887 2.496169 1.583900       3.142308 0.10 
1 1 1 -15 12 26 o 43.54798 1.303743  267.2386       15.84460 22.68712      -120.8 285.0145       21.57739 246.4367       23.34178 44.82936 1.725987 41.56596 2.015962 3.263401       2.653890 0.11 
1 1 1 -15 12 27 o 31.42137 1.453714  139.9693       12.72730 11.49574      32.4   148.4104       16.99728 129.1965       19.20193 32.19325 1.898172 29.84791 2.320834 2.345343       2.998221 0.04 
1 1 1 -15 12 28 o 23.12162 1.715545  76.82667       11.00338 13.99665      85.7   76.65643       14.44358 77.06211       16.98599 22.84956 2.293465 22.68482 2.735198 0.1647396      3.569494 0.04 
1 1 1 -15 12 29 f 6.801497 2.831256  2.779606       8.901849 3.883228      73.9   1.504069       11.87006 4.418994       13.45697 7.394176 3.181026 8.213979 3.454357 -0.8198023     4.695903 0.00 
1 1 1 -15 12 30 o 43.19455 1.993053  274.9693       23.98759 12.65421      44.8   274.9693       23.98759 0.000000       0.000000 43.19455 1.993053 ?        ?        ?              ?        0.09 
1 1 1 -15 12 31 o 17.40833 2.925272  49.22537       13.72360 8.556766      25.0   43.48433       25.17258 51.65340       16.37038 14.21906 5.049577 17.33486 3.500790 -3.115794      6.144409 0.03 
1 1 1 -15 12 32 o 7.932999 3.259371  7.648498       11.58872 12.09324      -126.6 -0.3745766     13.65532 28.30205       21.90932 7.162134 3.229034 11.63555 4.584182 -4.473418      5.607262 0.01 
1 1 1 -15 12 33 o 7.565745 3.173673  6.746305       11.31410 1.964300      37.2   -1.662982      13.03557 32.42705       22.78002 6.733327 3.081998 11.63765 4.645562 -4.904327      5.574940 0.00 
1 1 1 -15 12 34 o 20.91895 2.531660  72.97643       14.49572 9.481049      -147.1 78.38675       16.71290 56.54681       29.12422 21.17880 2.900617 13.23378 5.262623 7.945014       6.009058 0.04 
1 1 1 -15 13 1  o 122.4168 1.667102  2095.158       57.01828 100.4600      -171.2 2082.579       80.95187 2107.543       80.32387 121.9976 2.375006 122.7294 2.342530 -0.7317657     3.335881 0.40 
1 1 1 -15 13 2  o 105.2521 1.739238  1548.935       51.14470 59.09834      -32.0  1573.418       88.01785 1536.454       62.84274 105.9473 2.976463 104.8025 2.146211 1.144814       3.669544 0.21 
1 1 1 -15 13 3  o 44.47571 1.634702  276.9252       20.27836 15.46225      55.1   266.1476       24.76198 298.8712       35.33482 43.57370 2.039657 46.11967 2.754797 -2.545971      3.427697 0.02 
1 1 1 -15 13 4  o 59.40739 1.326872  493.2862       22.02319 51.63898      166.1  515.6508       32.74536 474.8144       29.75933 60.68988 1.933647 58.24142 1.831135 2.448456       2.663090 0.11 
1 1 1 -15 13 5  o 167.2627 2.005722  3913.231       93.73045 90.77136      123.2  4008.110       136.2646 3828.025       129.1325 169.1628 2.883151 165.3319 2.795554 3.830872       4.015929 0.50 
1 1 1 -15 13 6  o 88.04890 1.407267  1083.709       34.61875 9.918471      121.8  1129.707       51.41148 1045.551       46.82581 89.86530 2.047657 86.45953 1.938481 3.405769       2.819683 0.03 
1 1 1 -15 13 7  o 93.29701 1.436829  1216.816       37.45274 36.48275      -103.3 1278.409       55.89974 1166.646       50.45075 95.59105 2.093060 91.32442 1.977288 4.266624       2.879334 0.14 
1 1 1 -15 13 8  o 77.13745 1.343112  831.7516       28.94598 79.90143      63.1   863.7047       43.32663 805.9921       38.90157 78.55075 1.975780 75.91225 1.834190 2.638496       2.695915 0.25 
1 1 1 -15 13 9  o 54.63720 1.925585  418.1241       29.34826 103.5453      -75.1  494.8084       49.15368 375.6419       36.58527 59.34191 2.974201 51.73061 2.539082 7.611301       3.910602 0.24 
1 1 1 -15 13 10 o 117.4009 1.413588  1926.955       46.36658 55.50958      120.7  1967.139       76.57710 1903.696       58.26017 118.5392 2.312203 116.6623 1.787436 1.876968       2.922535 0.28 
1 1 1 -15 13 12 o 118.9450 1.430212  1978.255       47.52887 21.45109      -92.6  2135.651       81.55122 1897.292       58.48927 123.4857 2.363758 116.4538 1.797677 7.031883       2.969679 0.11 
1 1 1 -15 13 13 o 59.49946 1.261154  494.9391       20.96486 48.56327      86.0   545.9890       49.57985 483.8239       23.13492 62.32621 2.854818 58.82181 1.407728 3.504395       3.183031 0.13 
1 1 1 -15 13 14 o 56.93039 1.573063  453.7180       24.99681 45.85115      -26.5  458.7415       33.11604 447.0655       38.10918 57.20045 2.075625 56.42923 2.422857 0.7712250      3.190369 0.12 
1 1 1 -15 13 15 o 67.51792 1.364740  637.5395       25.74422 29.84090      -170.6 665.7650       40.71408 618.7363       33.23079 68.90966 2.117236 66.46385 1.791185 2.445808       2.773271 0.10 
1 1 1 -15 13 16 o 48.96368 1.193156  335.2308       16.32233 48.85511      -12.5  330.0345       30.96154 337.2308       19.20833 48.46682 2.292981 49.08065 1.402212 -0.6138344     2.687743 0.12 
1 1 1 -15 13 17 o 47.99121 1.206961  322.2997       16.17041 41.86179      -126.8 337.7805       31.99807 316.9902       18.73936 49.01523 2.343374 47.57875 1.411274 1.436485       2.735525 0.10 
1 1 1 -15 13 18 o 81.64999 1.282231  932.6635       29.25051 44.98913      92.6   1044.861       55.74174 890.0282       34.36158 86.24952 2.315293 79.73601 1.542438 6.513512       2.782031 0.19 
1 1 1 -15 13 19 o 27.55919 1.675304  106.7877       12.83851 32.18422      101.2  118.2787       23.98616 102.1739       15.19897 28.81225 3.024748 26.91262 2.036490 1.899628       3.646422 0.05 
1 1 1 -15 13 20 o 38.76028 1.126246  210.3700       12.18345 28.03890      -67.3  231.7839       18.39159 193.6242       16.26392 40.63677 1.623169 37.14149 1.570857 3.495277       2.258821 0.07 
1 1 1 -15 13 21 o 31.68141 1.243975  140.7500       10.98960 29.39504      20.7   170.7194       15.62467 111.4093       15.45992 34.85488 1.608827 28.09002 1.982638 6.764864       2.553268 0.06 
1 1 1 -15 13 22 o 65.57839 1.637649  603.8492       30.00491 4.652726      -156.2 0.000000       0.000000 603.8492       30.00491 ?        ?        65.57839 1.637649 ?              ?        0.02 
1 1 1 -15 13 23 o 32.63646 1.265324  149.6231       11.51575 11.31620      -89.7  152.1729       15.53602 146.5141       17.15563 32.84135 1.698974 32.17963 1.916846 0.6617126      2.561408 0.03 
1 1 1 -15 13 24 o 28.51416 1.351862  114.5085       10.73904 10.13631      -31.3  135.9907       14.31320 86.83986       16.24396 31.01894 1.657597 24.59433 2.394264 6.424618       2.912066 0.03 
1 1 1 -15 13 25 o 4.110968 1.982334  -10.36660      6.801514 25.27685      163.1  -16.19956      7.414358 20.60588       17.08509 3.850732 1.901131 12.10015 4.169690 -8.249420      4.582643 0.01 
1 1 1 -15 13 26 o 36.68230 1.334847  189.9753       13.65760 42.43755      34.9   199.7814       18.24387 177.4734       20.59946 37.47892 1.747092 35.17723 2.105599 2.301685       2.736033 0.17 
1 1 1 -15 13 27 o 22.30550 1.693070  71.26914       10.47229 11.08179      -156.6 70.92494       13.52634 71.78417       16.54591 22.05566 2.225480 21.95133 2.758628 0.1043262      3.544402 0.03 
1 1 1 -15 13 28 o 22.80880 1.749072  75.11556       11.06100 8.819583      45.4   92.29708       14.79227 53.32450       16.65879 25.10776 2.128753 18.39469 3.365436 6.713070       3.982179 0.03 
1 1 1 -15 13 29 o 19.56401 1.973123  56.40008       10.63787 13.78036      -47.1  69.12487       14.42918 41.24813       15.74528 21.38527 2.459737 15.74226 3.650920 5.643008       4.402218 0.04 
1 1 1 -15 13 30 o 13.86837 3.375906  32.41146       12.95569 10.61824      122.7  13.58766       23.57161 40.55952       15.50823 10.54763 4.509046 15.33159 3.669428 -4.783964      5.813449 0.02 
1 1 1 -15 13 31 o 13.46832 3.013538  30.45955       11.05580 1.733189      -26.4  52.00764       15.71862 9.362538       15.55322 17.39224 3.356391 8.848001 3.716886 8.544238       5.008054 0.00 
1 1 1 -15 13 32 o 8.261041 3.298286  9.931544       11.48511 6.194936      -130.3 -2.224102      13.37610 44.03814       22.40575 6.829184 3.124413 13.78331 4.773839 -6.954122      5.705392 0.01 
1 1 1 -15 13 33 o 9.931904 3.719217  19.36825       13.92252 2.897636      -34.3  19.36825       13.92252 0.000000       0.000000 9.931904 3.719217 ?        ?        ?              ?        0.01 
1 1 1 -15 13 34 o 8.052711 3.467612  9.418230       14.13078 5.067457      -0.2   9.418230       14.13078 0.000000       0.000000 8.052711 3.467612 ?        ?        ?              ?        0.01 
1 1 1 -15 14 1  o 94.36202 1.672971  1244.992       44.10588 58.64719      -162.0 1279.512       75.72443 1227.268       54.25980 95.53850 2.840071 93.66534 2.073426 1.873161       3.516404 0.19 
1 1 1 -15 14 2  o 12.86494 2.917034  24.10830       10.24236 12.68779      170.3  32.74395       15.10925 16.76590       13.93203 14.98074 3.645101 11.27168 3.766669 3.709062       5.241617 0.01 
1 1 1 -15 14 3  o 67.74859 1.352317  641.5688       25.59704 28.83015      60.2   689.9636       38.42236 602.9500       34.32288 70.20676 1.960739 65.63307 1.873678 4.573685       2.712041 0.07 
1 1 1 -15 14 4  o 96.11021 1.726804  1291.683       46.36854 18.44271      66.4   1267.533       56.52160 1341.387       81.08726 95.18294 2.125419 97.80111 2.970995 -2.618172      3.652973 0.07 
1 1 1 -15 14 5  o 79.62133 1.379122  886.1884       30.67914 11.96454      158.7  956.3735       46.11030 830.4402       41.09519 82.68440 1.996014 77.05300 1.908933 5.631401       2.761901 0.04 
1 1 1 -15 14 6  o 61.19074 1.311947  523.3842       22.42914 15.59671      -17.9  500.6212       32.73398 543.5289       30.79403 59.79042 1.962208 62.31636 1.770492 -2.525944      2.642897 0.04 
1 1 1 -15 14 7  o 110.8745 1.807199  1719.390       55.98200 48.12328      -47.8  1750.663       70.32147 1665.276       92.50436 111.8406 2.250492 108.9519 3.041878 2.888741       3.783879 0.22 
1 1 1 -15 14 8  o 118.6883 1.611105  1969.883       53.42477 32.26073      -170.5 2094.637       80.27899 1870.713       71.57584 122.3186 2.349083 115.6096 2.215960 6.709076       3.229345 0.17 
1 1 1 -15 14 9  o 118.9541 1.611685  1978.833       53.56368 50.44665      158.6  2066.063       79.54725 1906.474       72.45015 121.4745 2.343847 116.7022 2.222028 4.772339       3.229710 0.26 
1 1 1 -15 14 10 o 54.52514 1.259576  415.6018       19.18810 65.17782      -26.1  434.2832       30.93721 403.9226       24.46144 55.67256 1.992186 53.71617 1.631812 1.956390       2.575192 0.15 
1 1 1 -15 14 11 o 15.07924 1.775189  32.24957       7.335723 33.16717      -31.9  62.23777       32.22223 30.61034       7.533550 20.60388 5.496269 14.67135 1.881114 5.932528       5.809265 0.02 
1 1 1 -15 14 12 o 44.40704 1.225337  275.8951       15.18808 39.92845      136.4  465.9717       43.03716 248.8547       16.23249 57.58854 2.682202 42.16401 1.379805 15.42453       3.016300 0.08 
1 1 1 -15 14 13 o 31.97892 1.259611  143.2053       11.23209 69.72151      96.9   163.6588       24.23804 137.6117       12.67523 34.07080 2.565106 31.33442 1.451795 2.736382       2.947453 0.10 
1 1 1 -15 14 14 f 14.66060 2.041365  30.67612       8.135008 45.55885      -132.1 6.567439       21.88785 34.54019       8.762718 11.03898 4.500870 15.56935 2.065350 -4.530372      4.952121 0.03 
1 1 1 -15 14 15 o 37.21882 1.534598  194.1440       15.92339 28.24022      26.0   210.0183       28.80388 187.1575       19.10883 38.58836 2.688492 36.51155 1.879564 2.076809       3.280358 0.05 
1 1 1 -15 14 16 o 21.70327 2.471016  66.94547       14.71690 19.77676      144.5  23.74361       23.39471 95.23774       18.93217 13.79000 4.870771 25.90867 2.652854 -12.11867      5.546354 0.02 
1 1 1 -15 14 17 o 28.32642 1.706717  112.7762       13.44451 40.83712      28.8   123.1826       26.41473 109.1377       15.61899 29.38280 3.273182 27.82915 2.022632 1.553648       3.847695 0.06 
1 1 1 -15 14 18 o 47.96898 1.248213  322.1495       16.71441 24.16299      140.6  326.7596       33.90714 320.6696       19.21065 48.14818 2.529452 47.84130 1.438871 0.3068733      2.910065 0.06 
1 1 1 -15 14 19 o 50.20222 1.238557  352.6903       17.37200 34.08564      17.4   389.8562       35.43476 340.9313       19.93162 52.59649 2.417827 49.32120 1.448000 3.275291       2.818261 0.10 
1 1 1 -15 14 20 o 56.24224 1.234703  442.8200       19.40153 19.65625      171.7  449.6019       26.71813 435.2546       28.21918 56.59377 1.691665 55.66183 1.817015 0.9319344      2.482594 0.07 
1 1 1 -15 14 21 o 27.90287 1.873149  109.9167       14.51806 23.87629      1.7    0.000000       0.000000 109.9167       14.51806 ?        ?        27.90287 1.873149 ?              ?        0.05 
1 1 1 -15 14 22 o 15.33576 1.774336  33.52275       7.462341 39.77084      -15.2  40.56103       9.362297 21.26172       12.35700 16.84205 2.030577 12.03295 3.479354 4.809102       4.028542 0.05 
1 1 1 -15 14 23 o 20.12238 1.539712  57.28985       8.590498 18.02239      112.8  64.77195       11.16974 46.45617       13.44062 21.33788 1.893250 17.83206 2.789104 3.505812       3.370978 0.03 
1 1 1 -15 14 24 o 13.74750 1.991520  27.32127       7.426736 22.13958      164.8  30.99789       9.135614 20.15634       12.75320 14.58112 2.320182 11.68254 3.574193 2.898583       4.261232 0.03 
1 1 1 -15 14 25 o 7.349479 2.657970  6.621822       7.008902 10.13440      37.1   1.097283       8.547817 17.95791       12.24444 6.521757 2.748490 11.05377 3.520808 -4.532009      4.466574 0.01 
1 1 1 -15 14 26 o 16.95633 2.509814  42.49191       11.53145 7.871453      165.0  42.49191       11.53145 0.000000       0.000000 16.95633 2.509814 ?        ?        ?              ?        0.02 
1 1 1 -15 14 27 o 6.156819 2.615412  0.8620703      7.842762 12.41607      13.5   -2.353198      9.773388 6.677024       13.14346 6.277265 2.787705 8.651405 3.502362 -2.374140      4.476365 0.01 
1 1 1 -15 14 28 o 17.11483 2.120284  43.42162       9.921934 17.60357      -48.0  46.32586       13.21597 39.67039       15.01998 17.32037 2.828597 15.60362 3.528371 1.716750       4.522208 0.04 
1 1 1 -15 14 29 o 23.54401 1.830247  81.26408       11.94479 4.115625      77.7   113.5414       16.73401 47.73450       17.05554 27.58215 2.189458 16.77769 3.734600 10.80446       4.329083 0.02 
1 1 1 -15 14 30 o 13.16654 3.016850  28.70748       10.85933 3.415776      -103.3 55.09915       15.22326 1.364630       15.49517 18.32352 3.082984 7.916413 3.513190 10.40711       4.674109 0.01 
1 1 1 -15 14 31 o 8.197316 3.287249  9.130540       11.45973 7.929481      -73.6  10.14811       13.45570 6.443396       21.86604 8.618612 3.523295 9.119855 4.101078 -0.5012426     5.406704 0.01 
1 1 1 -15 14 32 o 10.30718 3.449806  19.93300       11.68599 10.66835      121.8  24.12002       13.61384 8.209887       22.77981 11.06746 3.723716 9.029550 4.110446 2.037913       5.546334 0.02 
1 1 1 -15 14 33 o 11.43920 3.843624  27.75541       14.50500 5.031007      -39.8  27.75541       14.50500 0.000000       0.000000 11.43920 3.843624 ?        ?        ?              ?        0.01 
1 1 1 -15 14 34 o 6.088488 2.888823  -6.497263      13.23457 8.906169      140.3  -6.497263      13.23457 0.000000       0.000000 6.088488 2.888823 ?        ?        ?              ?        0.01 
1 1 1 -15 15 1  o 31.50787 2.020897  139.4513       17.69613 32.54152      107.2  82.06067       40.28620 153.1722       19.69827 23.63834 6.069191 33.01667 2.147069 -9.378323      6.437778 0.03 
1 1 1 -15 15 2  o 95.11657 1.491606  1264.850       39.63884 23.56731      -51.4  1208.477       55.43390 1323.833       56.70322 92.93404 2.134960 97.27204 2.086454 -4.338005      2.985188 0.08 
1 1 1 -15 15 3  o 8.303088 3.067464  7.513063       9.409689 37.06538      -9.9   10.84366       14.06432 4.814080       12.66070 10.06760 3.744436 8.607507 3.454016 1.460095       5.094215 0.01 
1 1 1 -15 15 4  o 88.06666 1.430280  1084.262       35.19195 22.57951      4.5    1118.362       51.61969 1054.649       48.10396 89.40383 2.066562 86.82526 1.983006 2.578568       2.864086 0.08 
1 1 1 -15 15 7  o 102.1585 1.503113  1459.267       42.90192 28.57347      -144.4 1488.166       62.93169 1434.174       58.64032 103.1116 2.184494 101.2337 2.073291 1.877884       3.011735 0.12 
1 1 1 -15 15 8  o 113.2327 1.577158  1793.049       49.89511 46.65919      -126.8 1900.134       74.91484 1707.677       66.88980 116.4942 2.301722 110.4514 2.167593 6.042755       3.161706 0.22 
1 1 1 -15 15 9  o 56.54583 1.318992  447.0210       20.83788 16.30684      -75.3  429.0233       31.28082 461.3794       27.93982 55.32896 2.026980 57.40332 1.744134 -2.074356      2.674070 0.04 
1 1 1 -15 15 10 o 61.93219 1.156087  536.1616       20.00404 27.88005      34.2   545.5114       36.12324 532.0261       24.02402 62.39061 2.075207 61.68380 1.394003 0.7068100      2.499946 0.07 
1 1 1 -15 15 11 o 105.2022 1.360535  1547.571       39.98947 23.31806      123.5  1564.164       67.73751 1538.695       49.54462 105.6706 2.294374 104.8725 1.690924 0.7981262      2.850153 0.11 
1 1 1 -15 15 12 o 54.97204 1.264330  422.5293       19.41838 62.57753      78.1   424.5308       48.53394 422.1479       21.18819 54.88002 3.178947 54.92508 1.381839 -0.4506683E-01 3.466292 0.16 
1 1 1 -15 15 13 o 54.83092 1.177140  420.3400       18.03286 90.49430      -90.3  472.9030       35.27147 401.7387       20.98243 58.05802 2.178319 53.57611 1.402968 4.481907       2.591021 0.23 
1 1 1 -15 15 14 o 80.46323 1.255676  905.4004       28.22838 34.79179      -137.3 904.1368       50.19130 905.9850       34.13947 80.28248 2.239863 80.46929 1.518503 -0.1868134     2.706075 0.14 
1 1 1 -15 15 15 o 65.35974 1.225545  597.4429       22.37950 51.22222      58.5   643.0369       42.94097 580.4407       26.22228 67.67603 2.274278 64.40784 1.457205 3.268188       2.701072 0.16 
1 1 1 -15 15 16 o 18.99326 2.193113  51.26751       11.42432 21.18789      -91.8  16.03065       25.40472 60.19948       12.79056 12.92453 4.980218 20.59167 2.260359 -7.667136      5.469168 0.02 
1 1 1 -15 15 17 o 180.5233 2.536239  4580.888       127.9187 44.36471      115.1  4730.240       165.0263 4356.071       202.4711 183.0919 3.226065 175.1375 4.137835 7.954468       5.246825 0.39 
1 1 1 -15 15 18 o 61.98807 1.452258  538.0513       25.15143 57.38810      -23.9  547.3519       43.27357 533.3065       30.90817 62.33037 2.489930 61.64973 1.796365 0.6806374      3.070290 0.20 
1 1 1 -15 15 19 o 40.87997 1.300884  234.2204       14.83908 33.32259      -127.9 246.4926       32.18742 230.9080       16.72217 41.70073 2.778538 40.57027 1.477747 1.130459       3.147063 0.09 
1 1 1 -15 15 20 o 21.73975 1.996862  67.00715       11.99330 28.80808      146.7  0.000000       0.000000 67.00715       11.99330 ?        ?        21.73975 1.996862 ?              ?        0.04 
1 1 1 -15 15 21 o 33.76886 1.205501  159.9946       11.35527 16.42425      -159.7 179.9846       16.41060 141.6315       15.72866 35.75383 1.647250 31.68465 1.783980 4.069183       2.428172 0.04 
1 1 1 -15 15 22 o 36.22272 1.228748  184.2700       12.41726 4.321537      -62.5  216.0420       17.74808 153.8056       17.37904 39.14920 1.626163 32.96450 1.894970 6.184700       2.497062 0.01 
1 1 1 -15 15 23 o 20.57123 1.506588  59.89435       8.598907 17.54628      101.5  72.17393       11.04762 41.02113       13.69620 22.54041 1.768419 16.62710 3.061067 5.913315       3.535172 0.04 
1 1 1 -15 15 24 o 12.29999 2.095761  22.10055       6.944108 15.76260      -67.9  21.61725       8.477431 23.08610       12.10598 12.04745 2.595292 12.34883 3.400990 -0.3013735     4.278116 0.02 
1 1 1 -15 15 25 o 13.23714 2.217202  25.75779       7.910207 10.04347      -38.2  22.50007       9.894401 31.52775       13.16798 12.17456 2.941936 14.32549 3.350152 -2.150922      4.458532 0.02 
1 1 1 -15 15 26 o 38.31578 1.345779  207.9968       14.38426 13.05664      -79.8  233.1234       19.36916 177.0985       21.47885 40.38995 1.720373 34.93478 2.211963 5.455162       2.802224 0.06 
1 1 1 -15 15 27 o 33.56286 1.879008  163.0312       17.54935 7.176691      120.9  163.0312       17.54935 0.000000       0.000000 33.56286 1.879008 ?        ?        ?              ?        0.04 
1 1 1 -15 15 28 o 8.923767 3.035349  11.96978       9.046777 6.027057      -74.3  21.00876       11.97169 -0.6376009E-01 13.81314 11.33171 3.462197 7.605026 3.348576 3.726680       4.816613 0.01 
1 1 1 -15 15 29 o 23.05859 1.845545  78.44740       11.79045 11.62416      -158.3 104.2267       16.17366 49.21004       17.22430 26.29405 2.222399 16.86765 3.751817 9.426395       4.360641 0.04 
1 1 1 -15 15 30 o 26.20159 2.048116  103.8983       14.87410 13.97900      29.6   111.1762       17.77116 86.87316       27.18052 26.72751 2.405545 20.67660 4.797937 6.050913       5.367201 0.06 
1 1 1 -15 15 31 o 13.38813 3.233853  31.76383       11.95920 5.153075      38.0   29.51871       14.27525 37.04857       21.90162 12.36777 3.781012 12.75040 4.685128 -0.3826361     6.020504 0.01 
1 1 1 -15 15 32 o 6.791668 3.117177  -1.452843      13.45755 4.450068      -47.5  -1.452843      13.45755 0.000000       0.000000 6.791668 3.117177 ?        ?        ?              ?        0.00 
1 1 1 -15 15 33 o 10.17845 3.798848  22.37801       14.50053 8.164331      131.5  22.37801       14.50053 0.000000       0.000000 10.17845 3.798848 ?        ?        ?              ?        0.02 
1 1 1 -15 16 1  o 39.48812 1.474925  218.3202       16.24364 18.36672      165.6  222.2059       23.77482 214.9183       22.24533 39.78889 2.146621 39.13807 2.041421 0.6508293      2.962327 0.03 
1 1 1 -15 16 2  o 87.21424 1.718168  1063.823       41.86623 47.86153      28.9   1008.905       77.54858 1086.413       49.73727 84.73814 3.281753 88.11546 2.020315 -3.377327      3.853774 0.15 
1 1 1 -15 16 3  o 43.84595 1.928367  269.4832       23.56495 31.73401      -143.4 0.000000       0.000000 269.4832       23.56495 ?        ?        43.84595 1.928367 ?              ?        0.05 
1 1 1 -15 16 4  o 118.4629 1.887154  1963.303       62.45980 107.0527      -122.0 1893.949       75.77993 2110.241       110.3022 116.3064 2.332060 122.6007 3.222976 -6.294281      3.978201 0.43 
1 1 1 -15 16 5  o 77.20443 1.406055  833.3581       30.32882 30.96725      147.7  848.5957       44.10679 819.6915       41.77129 77.84518 2.029708 76.51376 1.955616 1.331421       2.818537 0.09 
1 1 1 -15 16 6  o 40.51049 1.406494  229.7298       15.89487 80.95322      108.9  254.6718       24.49323 211.5840       20.89145 42.60749 2.063682 38.83827 1.931357 3.769218       2.826468 0.13 
1 1 1 -15 16 7  f 121.8083 1.913583  2076.194       65.12309 54.56438      -109.2 2180.744       83.46864 1913.539       104.1107 124.7780 2.394277 116.7205 3.195556 8.057518       3.993011 0.26 
1 1 1 -15 16 8  o 102.0659 1.331412  1456.516       37.96678 84.80193      48.0   1523.350       64.42314 1420.951       46.99504 104.3026 2.210731 100.7873 1.668919 3.515297       2.769949 0.34 
1 1 1 -15 16 9  o 78.80556 1.309327  868.3127       28.82808 39.59857      -138.6 970.5197       63.32941 841.5983       32.37710 83.14818 2.729801 77.57354 1.493873 5.574638       3.111827 0.13 
1 1 1 -15 16 10 o 57.95272 1.160543  469.5139       18.79082 69.40194      179.9  517.6733       35.36348 450.5665       22.18136 60.76694 2.086033 56.76188 1.398687 4.005070       2.511545 0.18 
1 1 1 -15 16 11 o 47.68250 1.179573  317.8721       15.71429 17.03173      68.7   306.5524       30.95896 321.8007       18.23845 46.70745 2.380256 47.95042 1.362779 -1.242966      2.742770 0.04 
1 1 1 -15 16 12 o 77.30318 1.228572  835.5885       26.53437 20.11484      -116.3 956.4062       49.91509 787.9985       31.32741 82.59171 2.165007 75.05231 1.493997 7.539398       2.630452 0.07 
1 1 1 -15 16 13 o 18.90195 1.744995  50.44000       9.111367 25.06158      -57.7  16.12377       34.07133 53.08310       9.455746 14.33957 5.695402 19.39274 1.764504 -5.053170      5.962472 0.02 
1 1 1 -15 16 14 o 128.0902 1.539151  2296.216       55.08181 10.65976      52.2   2368.253       95.64604 2260.469       67.37624 129.8531 2.636354 127.0284 1.898433 2.824783       3.248755 0.07 
1 1 1 -15 16 15 o 118.9194 2.250548  1984.332       74.77416 25.22037      -3.9   0.000000       0.000000 1984.332       74.77416 ?        ?        118.9194 2.250548 ?              ?        0.15 
1 1 1 -15 16 16 o 25.10845 1.591371  88.63638       11.10611 31.75859      -172.4 31.55175       29.34514 98.17992       11.99862 15.61720 5.460006 26.42652 1.633080 -10.80932      5.699001 0.04 
1 1 1 -15 16 17 o 64.27193 1.265775  578.0999       22.72944 5.375064      -99.2  614.4445       46.70083 566.8181       26.01910 66.03572 2.535962 63.62246 1.463763 2.413258       2.928089 0.02 
1 1 1 -15 16 18 o 79.84645 1.813600  894.5073       40.45833 14.57870      -84.9  894.5021       56.35567 894.5129       58.11850 79.64180 2.535944 79.61814 2.616265 0.2365875E-01  3.643604 0.08 
1 1 1 -15 16 19 o 50.50035 1.761718  358.4814       24.81853 25.24095      -72.1  0.000000       0.000000 358.4814       24.81853 ?        ?        50.50035 1.761718 ?              ?        0.09 
1 1 1 -15 16 20 o 6.113635 2.202915  4.417562       4.809013 29.60862      93.6   7.922946       5.651846 -4.777170      9.153603 7.546494 2.390665 5.839020 2.637088 1.707474       3.559425 0.01 
1 1 1 -15 16 21 o 39.31544 1.183266  216.9196       12.98260 23.01096      -107.0 246.2157       19.03906 191.4589       17.74909 41.80415 1.633247 36.83606 1.729443 4.968090       2.378753 0.08 
1 1 1 -15 16 22 o 43.49662 1.689569  267.1713       20.49348 14.54739      -107.5 0.000000       0.000000 267.1713       20.49348 ?        ?        43.49662 1.689569 ?              ?        0.06 
1 1 1 -15 16 23 o 19.53530 1.527616  54.13514       8.271420 33.39279      10.9   55.68750       10.61056 51.73053       13.20586 19.72225 1.951165 18.83112 2.577612 0.8911266      3.232821 0.07 
1 1 1 -15 16 24 o 10.52924 2.347258  16.51464       6.728776 27.11918      177.0  17.13379       8.191868 15.23052       11.79749 10.67365 2.734885 10.33963 3.466304 0.3340158      4.415298 0.03 
1 1 1 -15 16 25 o 8.596025 2.723712  10.76054       7.335939 14.63439      -50.5  6.039304       9.004103 20.08181       12.65174 7.638952 2.959165 11.46341 3.569227 -3.824458      4.636382 0.02 
1 1 1 -15 16 26 o 7.609897 2.785191  7.349571       7.728002 17.06646      53.2   8.415445       9.578733 5.362186       13.07965 8.244492 3.085428 8.392214 3.456903 -0.1477222     4.633578 0.02 
1 1 1 -15 16 27 f 8.483489 2.933586  10.43810       8.459593 10.38848      -147.9 17.34772       11.16490 1.124057       12.96274 10.47334 3.364758 7.599882 3.296926 2.873461       4.710766 0.01 
1 1 1 -15 16 28 o 13.39416 3.483123  30.19289       13.15493 6.113492      -117.3 30.19289       13.15493 0.000000       0.000000 13.39416 3.483123 ?        ?        ?              ?        0.01 
1 1 1 -15 16 29 o 7.316154 2.991869  5.367930       9.706806 4.023895      10.4   -1.704179      13.45743 13.03766       14.01450 7.110759 3.205741 9.377476 3.674848 -2.266717      4.876606 0.00 
1 1 1 -15 16 30 o 6.087485 2.812260  -4.641063      11.20810 6.301536      54.5   1.709447       13.79743 -16.96213      19.21844 7.442891 3.308406 6.881416 3.321724 0.5614753      4.688220 0.01 
1 1 1 -15 16 31 o 9.584412 3.431828  16.84207       11.65044 2.411239      -118.2 24.51704       14.04979 -0.5186800E-01 20.84475 11.09114 3.782469 8.134539 3.784521 2.956604       5.350670 0.00 
1 1 1 -15 16 32 o 8.110642 3.464228  9.238153       13.89157 2.559547      3.1    9.238153       13.89157 0.000000       0.000000 8.110642 3.464228 ?        ?        ?              ?        0.00 
1 1 1 -15 17 1  o 74.34843 1.432645  772.9069       29.75920 20.18219      -159.1 774.6057       43.03616 771.3504       41.19587 74.36365 2.073415 74.21517 1.988573 0.1484756      2.872886 0.05 
1 1 1 -15 17 2  o 89.70059 1.473381  1125.121       36.92506 46.52244      168.3  1128.243       53.14822 1122.208       51.33862 89.77776 2.118894 89.54297 2.052116 0.2347870      2.949727 0.15 
1 1 1 -15 17 3  o 19.26408 2.343164  52.73345       12.35228 85.38374      -155.1 56.11903       17.01952 48.96522       17.95556 19.74951 3.193397 18.35029 3.630842 1.399220       4.835370 0.06 
1 1 1 -15 17 4  f 20.03851 2.591744  57.19909       14.17051 39.03724      -24.7  93.21343       38.32644 51.49629       15.25124 25.16536 5.595857 18.93395 2.981551 6.231411       6.340604 0.03 
1 1 1 -15 17 5  o 60.66556 1.363374  514.5833       23.10831 52.00472      4.7    472.7371       32.93488 555.1591       32.43112 58.07935 2.032795 62.96153 1.845631 -4.882183      2.745653 0.13 
1 1 1 -15 17 6  o 69.95448 1.620280  684.5148       31.66768 59.05674      80.4   703.3179       40.13663 653.5062       51.54272 70.85342 2.029631 68.21801 2.709707 2.635406       3.385545 0.17 
1 1 1 -15 17 7  o 20.32867 1.475703  58.09867       8.324373 43.50394      -131.7 83.09123       18.34338 51.61676       9.341688 24.18497 2.764301 19.12551 1.768256 5.059458       3.281476 0.04 
1 1 1 -15 17 8  o 77.21046 1.551004  833.8826       33.45800 14.74489      -74.0  880.5719       60.23892 813.0537       40.23479 79.18734 2.726836 76.21580 1.889496 2.971542       3.317504 0.05 
1 1 1 -15 17 9  o 74.36927 1.350897  773.4411       28.06897 70.70207      113.2  837.6996       44.69008 731.5775       36.07148 77.31435 2.070768 72.30004 1.785725 5.014305       2.734391 0.23 
1 1 1 -15 17 10 o 7.154229 2.574670  5.998920       6.566665 39.28319      -46.7  1.732432       21.20713 6.451370       6.906081 10.27796 4.330214 7.377292 2.642147 2.900671       5.072641 0.01 
1 1 1 -15 17 11 o 75.08248 1.421440  788.5837       29.81797 33.96620      -91.1  773.6442       46.30684 799.1659       38.97306 74.26053 2.234450 75.54935 1.846388 -1.288818      2.898606 0.12 
1 1 1 -15 17 12 o 113.2004 1.429715  1792.792       45.21769 16.31681      -98.2  1819.236       77.39764 1779.089       55.71485 113.8703 2.432801 112.7220 1.769096 1.148247       3.008026 0.09 
1 1 1 -15 17 13 o 82.99386 1.292205  963.5214       29.96321 5.971590      -34.4  932.8317       53.66540 977.4217       36.11695 81.49909 2.359327 83.56587 1.546932 -2.066780      2.821245 0.03 
1 1 1 -15 17 14 o 96.28190 1.353246  1297.138       36.40259 41.35929      114.0  1420.255       68.14820 1247.982       43.06071 100.5645 2.425487 94.40454 1.632591 6.159943       2.923755 0.20 
1 1 1 -15 17 15 o 45.30989 1.328534  287.5374       16.79992 33.51953      -65.1  283.2115       45.46442 288.2215       18.07952 44.58286 3.682821 45.35463 1.428553 -0.7717667     3.950181 0.08 
1 1 1 -15 17 16 o 48.51205 1.297663  329.6296       17.57244 8.066284      116.5  358.3883       40.64360 323.0178       19.48804 50.32713 2.902858 48.00640 1.454654 2.320732       3.246938 0.02 
1 1 1 -15 17 17 o 21.82521 1.734362  67.22576       10.48878 5.697035      -28.5  66.77481       32.00577 67.28002       11.10187 21.06148 5.410687 21.82042 1.838127 -0.7589417     5.714389 0.01 
1 1 1 -15 17 18 o 48.04015 1.284118  323.4845       17.21989 28.91257      -35.1  350.7654       39.73001 317.1742       19.10793 49.69884 2.873541 47.54827 1.440021 2.150574       3.214172 0.09 
1 1 1 -15 17 19 o 9.665474 3.240515  12.58494       10.31059 12.32360      164.0  14.80988       26.39588 12.18433       11.20041 12.73926 5.027787 9.709204 3.374557 3.030055       6.055268 0.01 
1 1 1 -15 17 20 o 41.02591 1.448860  236.6813       16.58109 8.636992      12.6   252.9402       20.24748 203.5762       28.89166 42.35836 1.714428 37.71204 2.761228 4.646324       3.250176 0.03 
1 1 1 -15 17 21 o 8.705793 2.245750  11.15860       5.498274 9.171078      -48.7  10.43163       6.397398 13.21335       10.75537 8.491517 2.516945 9.829773 3.309789 -1.338256      4.158091 0.01 
1 1 1 -15 17 22 o 8.549883 2.281227  10.78189       5.550101 8.597539      -48.4  5.468292       6.237973 30.96743       12.15819 6.835518 2.502234 14.36106 3.119645 -7.525543      3.999170 0.01 
1 1 1 -15 17 23 o 13.41003 1.930439  26.06400       7.024529 15.23578      -4.8   28.92822       8.625350 20.42260       12.10506 14.05078 2.274891 11.64529 3.464843 2.405495       4.144908 0.02 
1 1 1 -15 17 24 o 18.38089 1.677417  48.38086       8.519443 22.24365      167.0  56.22015       10.99109 36.58189       13.48417 19.72138 2.023435 15.45014 3.227997 4.271235       3.809757 0.05 
1 1 1 -15 17 25 o 15.56136 2.673752  36.54502       11.20586 7.785645      -42.7  24.00518       18.15293 44.26546       14.24366 12.43256 4.297407 16.95363 3.122108 -4.521077      5.311804 0.02 
1 1 1 -15 17 26 f 7.809661 2.797786  8.254036       7.744248 12.84295      20.9   4.890613       9.429400 15.22412       13.57414 7.380933 2.974195 10.19966 3.697552 -2.818725      4.745284 0.01 
1 1 1 -15 17 27 o 10.79545 2.832663  18.54428       8.649139 16.43445      -175.5 22.48322       11.30535 12.98494       13.43092 11.70515 3.310027 9.588767 3.639238 2.116381       4.919384 0.03 
1 1 1 -15 17 28 o 9.533573 3.108202  14.72945       9.506081 10.31429      4.1    34.73187       12.72447 -10.53430      14.30036 14.41701 3.238350 6.463574 3.047587 7.953440       4.446875 0.02 
1 1 1 -15 17 29 o 6.991895 3.173014  -1.922367      13.44439 4.139592      166.7  -1.922367      13.44439 0.000000       0.000000 6.991895 3.173014 ?        ?        ?              ?        0.00 
1 1 1 -15 17 30 o 18.50526 2.652633  56.10344       13.32293 11.13499      -47.0  52.46944       16.10096 63.99472       23.72644 16.99023 3.508152 16.90009 4.800659 0.9013748E-01  5.945878 0.04 
1 1 1 -15 17 31 o 8.043606 3.458396  8.159498       14.01478 9.758028      -71.1  8.159498       14.01478 0.000000       0.000000 8.043606 3.458396 ?        ?        ?              ?        0.01 
1 1 1 -15 18 1  o 17.25470 2.550962  42.62577       11.92746 30.67743      99.1   56.38495       17.52033 30.74071       16.28345 19.77497 3.286448 14.53275 3.920700 5.242223       5.115920 0.02 
1 1 1 -15 18 2  o 10.73989 3.365992  16.03245       11.23260 36.38145      -63.6  3.867729       15.19957 30.67010       16.67309 9.113459 3.737299 14.53014 3.987158 -5.416677      5.464873 0.01 
1 1 1 -15 18 3  o 59.20836 1.395284  490.2259       23.08110 41.05887      -27.6  506.4666       34.00557 476.3524       31.42962 60.11264 2.027661 58.30511 1.932066 1.807529       2.800766 0.10 
1 1 1 -15 18 4  o 45.01961 1.456797  283.7504       18.29951 63.33240      75.3   264.5807       26.66118 300.8257       25.16262 43.40722 2.205629 46.31685 1.948846 -2.909637      2.943264 0.12 
1 1 1 -15 18 5  o 59.34511 2.176430  493.9395       36.02502 15.78911      136.2  542.5515       58.62361 464.4439       45.66454 62.03036 3.395603 57.46019 2.853395 4.570179       4.435311 0.04 
1 1 1 -15 18 6  o 29.10501 1.819985  119.0226       14.72540 49.74527      46.3   130.2429       24.49858 112.6758       18.42529 30.32035 2.928381 28.25822 2.355168 2.062136       3.757956 0.06 
1 1 1 -15 18 7  o 27.65451 1.380566  107.2231       10.63307 53.62845      168.2  113.2245       22.04470 105.4036       12.13844 28.26216 2.829845 27.40169 1.592391 0.8604755      3.247112 0.07 
1 1 1 -15 18 8  o 87.18582 1.268683  1062.956       30.90365 49.63023      8.1    1164.294       55.01089 1016.228       37.35522 91.15904 2.159922 85.22495 1.568822 5.934090       2.669544 0.20 
1 1 1 -15 18 9  o 33.92035 1.292539  161.1458       12.22699 34.76641      79.1   169.9541       26.30930 158.7193       13.80883 34.68606 2.736999 33.65065 1.472330 1.035416       3.107880 0.05 
1 1 1 -15 18 10 o 38.07366 1.831278  203.4618       19.42292 38.03700      68.0   246.1556       30.42383 174.0901       25.23457 41.79251 2.618744 35.12231 2.589806 6.670193       3.683058 0.07 
1 1 1 -15 18 11 o 48.22813 1.236565  325.5289       16.64830 29.69339      -90.9  288.4394       34.34060 336.9244       19.03477 45.22614 2.730455 49.05367 1.390284 -3.827526      3.064029 0.07 
1 1 1 -15 18 12 o 76.90260 1.466788  827.6896       31.51513 33.50824      119.0  766.6257       49.39819 869.6038       40.92600 73.85908 2.397021 78.78149 1.859363 -4.922409      3.033635 0.13 
1 1 1 -15 18 13 o 70.02306 1.254285  685.9583       24.53850 54.49488      21.0   740.6972       49.37992 668.0084       28.27703 72.57590 2.438735 69.08244 1.465060 3.493454       2.844965 0.20 
1 1 1 -15 18 14 o 22.17476 1.677583  69.28104       10.31621 17.11405      -115.0 40.78796       32.23510 72.53227       10.88889 17.19342 5.729124 22.68591 1.731045 -5.492493      5.984929 0.02 
1 1 1 -15 18 15 o 122.2418 1.526200  2093.290       52.12450 15.97836      -116.7 2356.838       98.70533 1991.372       61.38119 129.3132 2.732040 119.1527 1.843829 10.16048       3.296020 0.12 
1 1 1 -15 18 16 o 96.33817 1.648020  1301.390       44.35798 37.63292      60.4   0.000000       0.000000 1301.390       44.35798 ?        ?        96.33817 1.648020 ?              ?        0.23 
1 1 1 -15 18 17 o 59.50571 1.289920  496.0126       21.44530 26.45271      -58.4  413.6599       44.53419 520.8743       24.46920 53.94725 2.966115 60.95864 1.436725 -7.011398      3.295757 0.11 
1 1 1 -15 18 18 o 96.48206 1.464052  1306.078       39.46517 24.76130      40.9   1288.679       83.94122 1311.015       44.71542 95.03024 3.165989 96.60526 1.656707 -1.575012      3.573257 0.18 
1 1 1 -15 18 19 o 41.00287 1.348833  236.2064       15.43092 19.20505      -159.0 253.9928       38.81792 232.8683       16.81673 41.92319 3.341752 40.68778 1.481811 1.235409       3.655553 0.07 
1 1 1 -15 18 20 o 16.61091 1.549921  39.16344       7.110033 8.827428      16.3   48.80200       9.556684 27.21440       10.64064 18.49791 1.875030 13.53558 2.900931 4.962322       3.454148 0.01 
1 1 1 -15 18 21 o 18.65931 1.920652  49.81686       9.869942 19.06219      113.1  49.81686       9.869942 0.000000       0.000000 18.65931 1.920652 ?        ?        ?              ?        0.04 
1 1 1 -15 18 22 o 12.94046 2.118530  24.46046       7.394611 31.65792      147.6  28.88360       8.381568 8.927225       15.70690 14.06357 2.205614 9.753599 3.869241 4.309968       4.453735 0.05 
1 1 1 -15 18 23 o 12.72079 2.001460  23.64478       6.878580 15.92689      -42.9  25.65134       8.417821 19.61248       11.93302 13.15381 2.378045 11.37532 3.452823 1.778486       4.192503 0.02 
1 1 1 -15 18 24 o 22.32408 2.313284  73.03612       14.21938 6.501917      11.3   0.000000       0.000000 73.03612       14.21938 ?        ?        22.32408 2.313284 ?              ?        0.02 
1 1 1 -15 18 25 f 6.233692 2.573484  2.328791       7.270270 8.602835      74.7   -1.725009      8.864572 10.65847       12.70693 6.028274 2.667168 9.218940 3.529884 -3.190666      4.424236 0.01 
1 1 1 -15 18 26 o 12.23768 2.650737  23.38286       8.800434 3.281701      170.1  31.77566       11.28479 10.35646       14.05893 14.16160 2.948120 9.228045 3.660674 4.933557       4.700207 0.01 
1 1 1 -15 18 27 o 27.95324 1.599446  113.5243       12.43930 12.44491      -109.2 138.0898       16.80177 83.72610       18.50495 30.53189 1.980340 22.95848 2.953247 7.573412       3.555758 0.06 
1 1 1 -15 18 28 o 22.25036 2.166229  75.51533       13.29613 8.528250      60.5   93.11687       16.11253 37.94614       23.53989 24.51487 2.382479 13.35099 4.864933 11.16388       5.416990 0.04 
1 1 1 -15 18 29 o 6.424773 2.910877  -1.734613      11.25869 9.762965      -107.0 -4.431543      13.62628 4.067703       19.98680 6.680309 3.091306 8.595983 3.888084 -1.915674      4.967230 0.01 
1 1 1 -15 18 30 o 7.484752 3.336667  3.324496       14.13870 7.972348      -10.9  3.324496       14.13870 0.000000       0.000000 7.484752 3.336667 ?        ?        ?              ?        0.01 
1 1 1 -15 19 1  o 18.54502 3.217804  49.72071       16.06813 6.702826      -34.7  42.86990       18.02878 76.17873       35.43024 17.10522 3.863979 22.69045 5.618690 -5.585230      6.819091 0.00 
1 1 1 -15 19 2  o 51.16380 1.457893  366.4675       20.81882 88.44296      54.5   359.8439       30.39926 372.3180       28.57030 50.63462 2.153762 51.52390 1.988434 -0.8892746     2.931307 0.18 
1 1 1 -15 19 3  o 123.8085 1.993394  2146.688       68.95319 13.35707      76.2   2185.428       85.36391 2073.956       116.9655 124.8415 2.447398 121.3417 3.453654 3.499741       4.232905 0.07 
1 1 1 -15 19 4  o 37.10322 1.577559  192.9639       16.31608 62.18399      -160.2 160.5813       23.81819 221.5954       22.39624 33.73984 2.545482 39.72485 2.024588 -5.985012      3.252450 0.10 
1 1 1 -15 19 5  o 77.22939 1.586050  834.5717       34.22239 23.11961      14.9   909.7906       60.47651 799.1389       41.50742 80.46513 2.693897 75.51300 1.969083 4.952126       3.336820 0.08 
1 1 1 -15 19 6  o 24.43037 1.403075  83.76193       9.536553 115.7785      -24.0  146.1275       21.95948 69.26594       10.58702 32.18355 2.460841 22.17866 1.722032 10.00489       3.003520 0.13 
1 1 1 -15 19 7  o 25.93027 1.546522  94.42091       11.15312 56.75648      146.9  138.1109       42.89191 91.25259       11.55045 30.75516 5.175251 25.48231 1.630929 5.272856       5.426155 0.07 
1 1 1 -15 19 8  o 43.62434 1.240418  266.3743       15.10312 34.67494      -132.2 267.7211       30.05788 265.9195       17.46841 43.60729 2.477300 43.57243 1.436895 0.3486252E-01  2.863858 0.07 
1 1 1 -15 19 9  o 90.37345 1.698289  1143.578       42.88085 52.19447      7.6    1164.547       83.72086 1136.120       49.92687 90.84853 3.303915 90.04034 1.984661 0.8081970      3.854184 0.22 
1 1 1 -15 19 10 f 53.06471 1.205722  393.8481       17.87573 29.68369      -159.6 446.6597       36.73316 377.4607       20.46205 56.36694 2.337580 51.91802 1.411964 4.448921       2.730919 0.08 
1 1 1 -15 19 11 o 55.10459 2.473020  427.3799       37.97678 57.91005      174.9  427.3799       37.97678 0.000000       0.000000 55.10459 2.473020 ?        ?        ?              ?        0.17 
1 1 1 -15 19 12 o 91.51858 1.331489  1172.099       34.04533 9.254512      43.9   1391.832       67.08924 1095.887       39.51072 99.52906 2.412638 88.45889 1.598684 11.07018       2.894238 0.05 
1 1 1 -15 19 13 o 50.41846 1.244097  355.7258       17.52487 23.63531      -137.3 465.1844       41.99162 332.6400       19.28460 57.42562 2.624192 48.72182 1.418204 8.703793       2.982898 0.07 
1 1 1 -15 19 14 o 49.41135 1.285563  342.0081       17.73217 31.87223      28.3   375.9200       41.79707 334.5649       19.58171 51.51785 2.915773 48.85353 1.436202 2.664314       3.250294 0.10 
1 1 1 -15 19 15 o 88.96109 1.506476  1109.247       37.44322 23.09529      4.0    1130.554       113.1556 1106.627       39.67848 88.49121 4.592546 88.83733 1.598633 -0.3461227     4.862829 0.13 
1 1 1 -15 19 16 o 15.07239 2.222536  32.67808       9.078723 33.65308      147.5  68.33944       32.27491 29.61388       9.460730 21.18182 5.429099 14.28828 2.458577 6.893546       5.959842 0.04 
1 1 1 -15 19 17 o 35.43894 1.390176  176.4315       13.73782 31.53739      -66.1  194.4095       39.70598 173.9868       14.64214 36.51310 3.955297 35.17703 1.493219 1.336071       4.227775 0.09 
1 1 1 -15 19 18 o 43.74855 1.324209  268.8397       16.16704 20.31887      6.4    293.1420       42.33062 264.6894       17.49313 45.01894 3.390406 43.38652 1.445134 1.632420       3.685548 0.08 
1 1 1 -15 19 19 o 15.02611 2.182261  32.64674       8.893775 51.95986      132.1  38.27079       29.93853 32.10239       9.314254 16.14447 5.521111 14.86657 2.318050 1.277892       5.987990 0.08 
1 1 1 -15 19 20 o 27.70796 1.403902  108.3210       10.83264 19.46569      -22.8  114.0314       14.33783 100.7260       16.53547 28.33676 1.820650 26.50772 2.254074 1.829046       2.897519 0.06 
1 1 1 -15 19 21 o 17.75260 1.515352  44.80221       7.444200 18.23817      154.3  46.29078       9.585805 42.54042       11.81597 17.94956 1.942364 17.02356 2.563809 0.9260025      3.216503 0.04 
1 1 1 -15 19 22 o 16.67907 2.005218  40.26807       9.157060 13.10003      -124.9 41.39868       9.600671 28.87497       30.47658 16.89347 2.077818 14.34208 5.472785 2.551392       5.853948 0.03 
1 1 1 -15 19 23 o 13.19089 4.098528  27.68346       16.69195 5.406181      -4.3   0.000000       0.000000 27.68346       16.69195 ?        ?        13.19089 4.098528 ?              ?        0.01 
1 1 1 -15 19 24 o 16.28005 1.963600  38.80281       8.751225 8.092229      163.7  34.73044       11.27428 44.97552       13.88042 15.05407 2.783039 17.05600 3.023510 -2.001936      4.109370 0.02 
1 1 1 -15 19 25 o 41.82756 2.030219  256.4148       23.65468 7.076308      -94.0  0.000000       0.000000 256.4148       23.65468 ?        ?        41.82756 2.030219 ?              ?        0.05 
1 1 1 -15 19 26 o 24.09944 1.697326  84.72105       11.35524 15.11713      -81.4  104.3743       15.25075 60.27082       17.01045 26.48967 2.077252 19.23153 3.283645 7.258135       3.885525 0.06 
1 1 1 -15 19 27 o 17.40943 2.507399  47.48653       11.84481 16.85871      107.5  54.85585       13.92763 28.22566       22.51655 18.51327 2.778336 12.08913 4.680475 6.424136       5.442976 0.06 
1 1 1 -15 19 28 o 10.08553 3.445352  18.03909       11.65790 9.826416      -19.3  14.15199       14.05208 26.62150       20.88007 9.341001 3.673995 11.42848 4.483486 -2.087479      5.796540 0.02 
1 1 1 -15 19 29 o 9.722358 3.488168  17.40547       12.04258 3.891313      175.3  20.65220       14.29101 9.453114       22.36596 10.31151 3.785290 9.128736 4.122547 1.182776       5.596768 0.01 
1 1 1 -15 20 1  o 14.90231 3.786860  32.55025       15.79672 21.05473      99.1   21.98465       17.59321 76.50339       35.88333 12.77381 4.231769 22.69897 5.674069 -9.925158      7.078342 0.01 
1 1 1 -15 20 2  o 72.12311 1.768106  728.3024       35.62817 36.13035      -155.6 789.4446       44.29568 616.2667       59.96107 75.02350 2.115373 66.08746 3.257466 8.936043       3.884056 0.11 
1 1 1 -15 20 3  o 141.0869 2.074953  2789.445       81.79105 30.01677      -160.3 2788.191       139.5721 2790.101       100.9390 140.5852 3.556288 140.9874 2.562523 -0.4022675     4.383345 0.18 
1 1 1 -15 20 4  o 54.58694 1.459723  417.2091       22.24231 33.19730      -11.2  414.9082       33.32459 419.0576       29.86910 54.35714 2.198845 54.65782 1.959125 -0.3006783     2.945011 0.08 
1 1 1 -15 20 5  o 47.82195 1.229746  320.0536       16.41697 22.33655      -141.1 363.0472       31.15620 303.5282       19.31607 50.83817 2.198730 46.55028 1.487111 4.287891       2.654413 0.05 
1 1 1 -15 20 6  o 99.56312 1.351812  1386.773       37.60326 36.69700      -7.7   1509.044       66.33002 1328.866       45.64730 103.7199 2.288954 97.42433 1.677015 6.295593       2.837550 0.17 
1 1 1 -15 20 7  f 62.49006 1.217301  546.1780       21.25297 22.19899      96.6   596.0964       40.22674 526.8488       25.03178 65.15440 2.213049 61.35786 1.460194 3.796543       2.651368 0.07 
1 1 1 -15 20 8  o 36.49969 1.817211  187.1002       18.47300 73.95524      -81.1  213.1248       45.14596 181.8665       20.24545 38.53121 4.265002 35.96115 2.023196 2.570065       4.720548 0.14 
1 1 1 -15 20 9  o 69.40504 1.424962  674.1938       27.63154 5.857576      -66.8  595.6268       42.96151 729.6242       36.08553 65.08538 2.366513 72.16243 1.789827 -7.077049      2.967131 0.02 
1 1 1 -15 20 10 o 91.54017 1.329031  1172.696       33.99050 55.69446      55.7   1274.297       63.31388 1131.555       40.28870 95.23478 2.379537 89.88321 1.604330 5.351570       2.869856 0.27 
1 1 1 -15 20 11 o 47.32418 1.257852  313.6319       16.61645 19.86342      45.8   391.1995       39.40165 296.8526       18.32576 52.63929 2.688029 46.02340 1.426913 6.615887       3.043284 0.06 
1 1 1 -15 20 12 o 23.34196 1.564471  76.68145       10.14380 13.63079      -29.1  156.5753       33.05560 68.37572       10.65804 33.01966 3.643641 22.01402 1.747197 11.00564       4.040893 0.02 
1 1 1 -15 20 13 o 87.54388 1.856568  1075.763       45.40958 59.71432      -91.1  1079.314       63.00989 1071.926       65.50015 87.45609 2.581567 87.11695 2.694333 0.3391418      3.731477 0.32 
1 1 1 -15 20 14 o 55.21062 1.285057  426.9501       19.82239 55.36357      127.0  443.7486       45.78028 423.0740       21.99069 55.89951 2.941649 54.92307 1.434317 0.9764442      3.272700 0.21 
1 1 1 -15 20 15 o 31.62939 1.438840  140.5899       12.68163 8.485233      50.3   97.77774       34.89297 147.1057       13.61251 25.43871 5.087312 32.34585 1.510462 -6.907137      5.306810 0.02 
1 1 1 -15 20 16 o 31.75364 1.408677  141.7651       12.46618 4.735389      -126.6 162.9812       33.85094 138.4363       13.40853 33.46131 3.681665 31.35890 1.535081 2.102415       3.988876 0.01 
1 1 1 -15 20 17 o 18.88231 1.867633  50.75907       9.723835 15.09291      -86.5  90.15788       33.94646 47.23738       10.14912 24.13137 5.189306 18.17660 2.033301 5.954773       5.573438 0.03 
1 1 1 -15 20 18 o 45.65756 1.312529  293.0820       16.72560 10.32400      -84.7  283.4024       42.25636 294.8802       18.21303 44.07057 3.459599 45.77122 1.425965 -1.700653      3.741952 0.05 
1 1 1 -15 20 19 o 31.91191 1.436737  143.6805       12.77691 23.90419      133.6  151.1352       36.52708 142.6412       13.63849 31.58720 4.246449 31.77249 1.540995 -0.1852913     4.517410 0.09 
1 1 1 -15 20 20 o 15.44580 1.511486  33.99023       6.439269 5.787422      34.1   31.77871       8.384713 37.16988       10.05386 14.79824 2.085782 15.96020 2.322784 -1.161951      3.121828 0.01 
1 1 1 -15 20 21 o 19.38929 1.517411  53.50695       8.154647 15.10870      -27.6  67.07314       11.02572 37.12494       12.11607 21.63353 1.841676 15.73118 2.862104 5.902352       3.403441 0.04 
1 1 1 -15 20 22 o 11.34659 3.329111  19.86443       11.23964 10.11210      112.0  0.000000       0.000000 19.86443       11.23964 ?        ?        11.34659 3.329111 ?              ?        0.02 
1 1 1 -15 20 23 o 21.68122 1.724174  67.77553       10.35825 20.10442      -51.6  76.86651       12.87909 51.12405       17.43035 22.96509 2.028093 17.89038 3.611786 5.074713       4.142241 0.07 
1 1 1 -15 20 24 o 12.38822 3.108826  24.57227       10.74157 9.509793      92.0   24.57227       10.74157 0.000000       0.000000 12.38822 3.108826 ?        ?        ?              ?        0.02 
1 1 1 -15 20 25 o 15.09656 2.297992  34.66161       9.387133 11.93478      -83.5  47.43658       12.50248 18.15411       14.21206 17.49487 2.639939 10.62023 3.791786 6.874639       4.620273 0.03 
1 1 1 -15 20 26 f 18.81973 2.066139  53.41534       10.68542 3.274005      46.0   70.36082       14.55176 33.58660       15.74114 21.28599 2.494113 13.59203 3.926039 7.693960       4.651278 0.01 
1 1 1 -15 20 27 o 15.52082 3.029014  40.53701       12.66324 7.615984      82.0   49.74319       15.15205 19.21178       23.06101 16.95511 3.317452 10.59162 4.491471 6.363489       5.583798 0.02 
1 1 1 -15 20 28 o 11.84776 3.471877  26.14671       12.23078 5.076901      -125.8 20.16654       14.50108 40.88711       22.76661 10.29520 3.807142 13.11751 4.783673 -2.822309      6.113744 0.01 
1 1 1 -15 21 1  o 50.62557 1.480077  359.0547       20.91215 13.41344      -101.0 359.4886       30.30230 358.6602       28.89626 50.57644 2.149354 50.53155 2.051028 0.4489136E-01  2.970932 0.03 
1 1 1 -15 21 2  o 26.77574 1.971138  101.0441       14.64247 48.02052      -55.0  101.5207       22.94225 100.7166       19.02005 26.65992 3.140281 26.64718 2.587283 0.1273727E-01  4.068833 0.06 
1 1 1 -15 21 3  o 30.42249 2.276455  130.6187       19.20898 25.37380      -137.1 129.6766       22.83705 132.8974       35.51762 30.24429 2.732054 30.29938 4.317668 -0.5508423E-01 5.109440 0.04 
1 1 1 -15 21 4  o 43.69745 1.272654  267.3694       15.52080 47.05417      92.2   248.9185       28.85143 274.8836       18.41199 42.02238 2.468269 44.28871 1.490101 -2.266331      2.883184 0.11 
1 1 1 -15 21 5  o 48.13279 1.239644  324.3278       16.65663 26.16561      -82.1  304.5449       30.63762 332.6285       19.84582 46.50837 2.365603 48.72549 1.459459 -2.217113      2.779586 0.07 
1 1 1 -15 21 6  o 13.04139 2.323297  24.59448       8.154826 62.21403      -97.4  27.00713       23.21858 24.25499       8.709695 14.26598 4.862541 12.92061 2.503156 1.345367       5.469012 0.04 
1 1 1 -15 21 7  o 34.94195 1.899845  171.6955       18.47733 32.47788      103.0  173.1734       46.23493 171.4146       20.15697 34.45342 4.944677 34.89074 2.077182 -0.4373207     5.363256 0.06 
1 1 1 -15 21 8  o 69.03491 1.413434  667.2153       27.26183 42.41971      82.9   683.1591       45.28946 658.1555       34.13974 69.68648 2.329425 68.49716 1.785448 1.189316       2.934969 0.17 
1 1 1 -15 21 9  o 60.05945 1.258124  504.8316       21.11133 29.19666      -103.8 560.2748       45.05831 489.2371       23.89658 63.03746 2.563731 59.10691 1.447060 3.930542       2.943926 0.11 
1 1 1 -15 21 10 o 35.33877 1.396194  175.1590       13.75791 27.90993      82.2   253.4198       46.96616 167.8132       14.38911 41.97190 4.055579 34.57852 1.492936 7.393375       4.321640 0.06 
1 1 1 -15 21 11 o 32.98308 1.364519  152.6292       12.54708 22.97365      30.4   188.5409       34.86131 147.2849       13.44832 36.27097 3.482874 32.38588 1.490278 3.885098       3.788316 0.05 
1 1 1 -15 21 12 o 33.98825 1.436126  162.1903       13.60669 26.02166      143.1  142.3887       62.08657 163.1894       13.94571 30.07978 7.431599 34.08916 1.467683 -4.009382      7.575140 0.06 
1 1 1 -15 21 13 o 26.60245 1.512739  99.58942       11.19703 29.17970      143.6  104.0145       33.82455 99.04483       11.86604 26.38895 4.762963 26.51661 1.609261 -0.1276550     5.027479 0.06 
1 1 1 -15 21 14 o 20.49282 2.678447  60.51483       14.96874 34.56149      -86.1  32.97290       32.02296 68.21520       16.93246 15.80765 5.686054 21.73455 2.857578 -5.926906      6.363722 0.06 
1 1 1 -15 21 15 o 11.67191 2.610689  20.09791       8.299962 8.726948      -132.1 20.66762       29.65879 20.04950       8.645395 13.86017 5.370223 11.64649 2.708308 2.213677       6.014502 0.01 
1 1 1 -15 21 16 o 21.89045 1.692133  67.89383       10.26875 32.99594      26.3   74.78464       33.45606 67.17715       10.78955 21.78934 5.496918 21.75558 1.790941 0.3376007E-01  5.781312 0.07 
1 1 1 -15 21 17 o 63.14130 1.580869  562.0560       27.86624 18.91326      -139.9 553.8188       54.64054 564.9515       32.39586 61.83200 3.173556 63.20348 1.836532 -1.371483      3.666648 0.13 
1 1 1 -15 21 18 o 26.60983 1.503300  100.1196       11.13086 8.963327      -105.5 86.64400       33.41318 101.8018       11.80515 23.26513 5.263864 26.81577 1.582727 -3.550634      5.496662 0.03 
1 1 1 -15 21 19 o 11.54555 2.565096  19.91323       8.059293 25.54161      66.8   1.006804       32.12671 21.18293       8.325514 11.75506 5.143350 11.91180 2.576674 -0.1567364     5.752677 0.04 
1 1 1 -15 21 20 o 36.95449 1.180525  192.4845       12.17295 21.60443      -102.0 223.9000       19.25389 171.5654       15.71152 39.65559 1.742065 34.74784 1.622860 4.907749       2.380854 0.10 
1 1 1 -15 21 21 o 31.67477 1.324794  142.1380       11.69803 8.755105      126.2  157.4946       18.30235 131.5317       15.21044 33.06052 1.990688 30.28642 1.805758 2.774097       2.687675 0.04 
1 1 1 -15 21 22 f 19.45464 1.572137  54.34529       8.472509 8.301027      176.5  69.38800       11.53860 36.74604       12.48065 21.86541 1.907883 15.40445 3.007841 6.460959       3.561899 0.03 
1 1 1 -15 21 23 o 8.904755 2.548790  12.20282       6.663048 21.92129      -22.4  20.90479       8.320148 -3.357219      11.12570 11.59755 2.628686 6.487421 2.920637 5.110134       3.929391 0.03 
1 1 1 -15 21 24 o 7.685425 2.762788  8.215661       7.558902 13.51746      80.1   11.50002       9.787063 3.360280       11.89977 8.831768 3.147327 7.598278 3.224439 1.233490       4.505848 0.02 
1 1 1 -15 21 25 o 9.862036 3.453974  15.86956       11.74642 8.911529      148.6  15.86956       11.74642 0.000000       0.000000 9.862036 3.453974 ?        ?        ?              ?        0.02 
1 1 1 -15 21 26 o 6.404385 2.957567  -4.953377      12.37963 6.427640      -172.5 -4.953377      12.37963 0.000000       0.000000 6.404385 2.957567 ?        ?        ?              ?        0.01 
1 1 1 -15 21 27 o 14.54339 3.210978  37.24138       12.69774 10.19549      -17.1  39.46649       14.91327 31.37670       24.21138 14.48892 3.678162 11.72921 4.751651 2.759705       6.008915 0.03 
1 1 1 -15 22 1  o 94.40175 1.735002  1249.443       45.76051 43.89902      148.1  1328.592       78.90229 1209.328       56.17254 96.98386 2.915229 92.77988 2.167003 4.203979       3.632418 0.21 
1 1 1 -15 22 2  o 62.24043 1.453529  542.5114       25.27593 13.04298      117.9  606.8241       38.68349 494.5979       33.38917 65.70250 2.110068 59.32631 2.017343 6.376186       2.919257 0.04 
1 1 1 -15 22 3  o 56.32499 1.237004  443.9790       19.46628 18.20413      140.2  489.0046       35.75885 425.0164       23.20617 58.96236 2.174415 55.06434 1.509845 3.898018       2.647208 0.06 
1 1 1 -15 22 4  o 47.27113 1.221247  312.9172       16.11559 20.70856      -131.2 442.4132       33.25554 273.1736       18.42337 56.08608 2.126107 44.13726 1.496171 11.94881       2.599780 0.05 
1 1 1 -15 22 5  o 23.84922 3.028988  81.58234       19.72820 37.55332      80.1   80.41540       25.44745 83.34018       31.23271 23.45050 4.029172 23.67711 4.883595 -0.2266121     6.331172 0.05 
1 1 1 -15 22 6  f 47.35020 1.525723  314.4438       20.15770 21.05324      -21.4  388.0551       54.83588 302.9425       21.67532 52.10499 3.792790 46.45659 1.672696 5.648403       4.145258 0.06 
1 1 1 -15 22 7  o 4.065823 1.932015  -7.514008      5.963388 21.50011      -79.0  42.30914       26.09823 -10.25864      6.125441 16.99543 5.094879 3.824037 1.852979 13.17140       5.421377 0.00 
1 1 1 -15 22 8  o 72.81682 1.282225  742.4219       26.08595 20.67778      112.7  727.7822       48.89819 748.2457       30.84115 71.83738 2.439845 73.06903 1.510729 -1.231651      2.869694 0.10 
1 1 1 -15 22 9  o 78.82796 1.305370  870.3135       28.74914 26.41861      -117.9 966.8262       57.08248 837.5123       33.27784 82.76963 2.471198 77.28855 1.541094 5.481079       2.912352 0.14 
1 1 1 -15 22 10 o 41.29750 1.303439  239.1651       15.02039 3.671201      -98.7  300.2335       38.35031 228.0999       16.32458 45.91762 3.005890 40.31107 1.451833 5.606548       3.338142 0.01 
1 1 1 -15 22 11 o 45.28571 1.415531  287.8368       17.88783 35.68958      -35.0  0.000000       0.000000 287.8368       17.88783 ?        ?        45.28571 1.415531 ?              ?        0.12 
1 1 1 -15 22 12 o 47.42163 1.279312  315.4671       16.93429 11.95366      171.2  317.4978       40.95137 315.0482       18.59901 47.08849 3.130516 47.36938 1.406898 -0.2808914     3.432127 0.05 
1 1 1 -15 22 13 o 40.97621 1.307762  235.7701       14.95254 35.45449      153.3  268.6797       39.56699 230.2872       16.15016 43.16784 3.305816 40.47593 1.430383 2.691917       3.602002 0.13 
1 1 1 -15 22 14 f 14.96027 2.094807  32.23691       8.516123 35.51771      -4.1   12.04107       31.25312 33.85673       8.851056 13.03176 5.353237 15.33218 2.123150 -2.300417      5.758898 0.05 
1 1 1 -15 22 15 o 17.34482 1.961079  43.06134       9.336838 33.01104      -102.3 -2.520830      33.64979 46.86345       9.718441 11.96075 5.247757 18.10518 1.952062 -6.144423      5.599062 0.06 
1 1 1 -15 22 16 o 45.09562 3.540864  298.6802       44.25472 37.55418      41.0   298.6802       44.25472 0.000000       0.000000 45.09562 3.540864 ?        ?        ?              ?        0.19 
1 1 1 -15 22 17 o 28.71800 1.524025  116.6606       12.18427 18.31818      174.7  105.7030       35.86389 118.0903       12.95481 25.74889 5.165108 28.87264 1.612361 -3.123755      5.410920 0.06 
1 1 1 -15 22 18 o 18.32551 1.879110  48.21080       9.484852 19.72720      -100.7 36.55204       35.94789 49.08318       9.833308 15.80851 5.964191 18.47787 1.933327 -2.669357      6.269715 0.04 
1 1 1 -15 22 19 o 18.56066 1.871948  49.59627       9.574800 20.07052      36.0   67.60409       37.04012 48.30680       9.911680 19.56281 6.109583 18.28614 1.971160 1.276674       6.419694 0.05 
1 1 1 -15 22 20 f 6.149239 2.068387  5.150603       4.200420 15.56645      -64.2  8.293108       4.775329 -5.594034      8.830009 7.488845 2.162189 5.498249 2.524072 1.990596       3.323552 0.01 
1 1 1 -15 22 21 o 13.27297 1.863913  25.81686       6.721817 4.930624      116.2  35.25993       8.452722 9.572680       11.08636 15.49926 1.998440 8.756755 3.310270 6.742506       3.866736 0.01 
1 1 1 -15 22 22 o 14.00766 1.891579  28.93855       7.213864 13.69606      57.0   38.37447       9.278837 14.52026       11.46987 16.06305 2.119190 9.802638 3.414433 6.260413       4.018621 0.03 
1 1 1 -15 22 23 o 20.98803 1.645643  64.04082       9.572680 6.725738      -87.6  85.80167       13.53938 42.29001       13.53625 24.07523 2.031827 16.23060 3.098037 7.844622       3.704883 0.03 
1 1 1 -15 22 24 o 9.874296 2.897637  15.86760       8.514357 10.20352      -101.5 12.46278       11.36905 20.21618       12.84845 9.090604 3.369309 10.87784 3.616799 -1.787235      4.943023 0.02 
1 1 1 -15 22 25 o 8.063327 3.170362  8.783252       10.46044 8.010263      -167.1 13.29541       12.40694 -2.308851      19.45269 9.180564 3.494592 8.113952 3.732735 1.066612       5.113266 0.01 
1 1 1 -15 22 26 o 9.964326 4.463070  14.23314       25.61455 4.314308      12.4   14.23314       25.61455 0.000000       0.000000 9.964326 4.463070 ?        ?        ?              ?        0.01 
1 1 1 -15 23 1  o 68.70628 1.482506  661.8160       28.45795 12.16603      14.0   737.4157       43.24451 604.0694       37.79498 72.35229 2.141638 65.49730 2.067971 6.854996       2.977099 0.06 
1 1 1 -15 23 2  o 81.25533 1.455210  925.4590       33.03606 18.45235      -29.3  1077.464       85.37761 898.6929       35.82680 86.89516 3.524029 80.04295 1.602043 6.852203       3.871088 0.10 
1 1 1 -15 23 3  o 40.45927 1.284999  229.5029       14.50710 15.19874      -129.1 234.0211       28.07551 227.8571       16.94446 40.65740 2.483441 40.28633 1.508087 0.3710670      2.905478 0.04 
1 1 1 -15 23 4  o 19.54260 2.480452  54.71143       13.23860 27.91733      40.8   109.1751       25.01507 33.52279       15.60270 27.52611 3.319667 15.03377 3.732068 12.49234       4.994849 0.04 
1 1 1 -15 23 5  o 23.44832 1.689770  77.56036       10.99582 35.66949      -141.5 81.92532       27.61164 76.73766       11.98736 23.50881 4.364525 23.29946 1.856831 0.2093525      4.743090 0.06 
1 1 1 -15 23 6  o 23.35701 3.099400  78.73091       19.72706 50.00056      -152.7 62.57513       27.27934 96.44086       28.56134 20.37125 4.860935 25.61098 4.132156 -5.239729      6.379922 0.08 
1 1 1 -15 23 7  o 30.97125 1.460103  134.8039       12.59879 30.32496      53.6   105.3865       31.16545 140.5505       13.77449 26.71838 4.322493 31.61216 1.564451 -4.893778      4.596896 0.07 
1 1 1 -15 23 8  o 17.76034 1.878150  44.84552       9.178473 34.54359      -13.6  60.65887       31.67111 43.39563       9.590025 19.94090 5.504467 17.44633 2.003790 2.494577       5.857843 0.05 
1 1 1 -15 23 9  o 28.58111 1.517506  114.9791       12.07428 23.18113      -172.8 134.4825       52.74567 113.9005       12.40364 29.22769 6.614129 28.43925 1.567119 0.7884388      6.797247 0.05 
1 1 1 -15 23 10 o 22.48440 1.649871  71.43571       10.29219 9.730831      -33.4  64.19843       32.09960 72.26500       10.86587 20.38607 5.506914 22.60188 1.733958 -2.215813      5.773449 0.02 
1 1 1 -15 23 11 o 17.59293 1.810988  44.04262       8.774520 3.830711      27.3   58.56569       31.84750 42.84962       9.127800 19.44334 5.574565 17.33124 1.917072 2.112099       5.894993 0.01 
1 1 1 -15 23 12 o 19.47637 1.704381  53.81757       9.181030 29.96984      6.4    65.98971       32.58195 52.76773       9.568774 20.50669 5.551826 19.26719 1.798344 1.239500       5.835822 0.06 
1 1 1 -15 23 13 o 9.075245 2.701666  11.93641       7.358156 33.67326      66.5   -5.097043      35.23354 12.71318       7.524062 12.02540 5.319130 9.335896 2.719550 2.689502       5.974035 0.03 
1 1 1 -15 23 14 o 18.01556 1.806434  46.30246       8.969902 41.89366      -138.9 48.77046       31.24501 46.08078       9.364076 17.66251 5.624053 17.95322 1.895439 -0.2907104     5.934869 0.08 
1 1 1 -15 23 15 o 29.00074 1.490115  118.8333       12.03320 12.26030      10.4   131.1787       36.47844 117.3259       12.74669 29.15432 4.633244 28.79304 1.590706 0.3612823      4.898703 0.04 
1 1 1 -15 23 16 f 24.51962 1.592070  85.31143       10.84756 17.21462      -25.4  56.45132       33.91052 88.60127       11.44915 18.50324 5.855137 24.97562 1.650008 -6.472382      6.083187 0.05 
1 1 1 -15 23 17 o 49.23359 1.919061  345.7719       26.34684 32.99823      179.9  403.7148       48.29113 321.2149       31.43801 52.14481 3.332145 47.18003 2.392800 4.964779       4.102278 0.20 
1 1 1 -15 23 18 o 22.62833 1.724972  73.29243       10.82331 7.898210      -72.3  0.000000       0.000000 73.29243       10.82331 ?        ?        22.62833 1.724972 ?              ?        0.03 
1 1 1 -15 23 19 o 11.14446 2.689238  18.98730       8.276609 25.18609      3.8    35.17704       34.71178 18.01138       8.522416 14.89283 5.798713 10.83459 2.796493 4.058232       6.437814 0.04 
1 1 1 -15 23 20 o 9.872101 2.054720  14.62541       5.482660 9.379017      154.3  20.81697       6.757768 2.700920       9.378273 11.80170 2.127760 6.962965 2.902849 4.838736       3.599152 0.02 
1 1 1 -15 23 21 o 4.666224 1.933811  1.053060       4.126881 9.265800      36.7   1.358787       4.502613 -0.5528254     10.31941 4.922909 2.028085 6.631550 2.907939 -1.708641      3.545312 0.01 
1 1 1 -15 23 22 o 11.97657 2.158572  21.79646       6.957224 5.360501      69.5   28.99495       8.997722 11.09404       10.97117 13.71959 2.436624 8.869102 3.305501 4.850489       4.106515 0.01 
1 1 1 -15 23 23 o 12.37074 2.498025  24.11292       8.336090 23.98905      -129.4 28.98545       10.74257 16.73816       13.21616 13.30972 2.964872 10.11464 3.650967 3.195082       4.703193 0.06 
1 1 1 -15 23 24 o 10.00504 3.936988  16.57561       16.14235 11.16557      87.4   53.37667       29.12898 0.2648782      19.39242 14.83557 5.410853 8.339953 3.794975 6.495617       6.609022 0.02 
1 1 1 -15 23 25 o 9.419528 4.150523  11.42585       21.25745 4.486185      -161.1 0.000000       0.000000 11.42585       21.25745 ?        ?        9.419528 4.150523 ?              ?        0.01 
1 1 1 -15 24 1  o 47.86877 1.532911  322.0345       20.47480 32.10000      45.0   337.0786       31.51902 311.0515       26.93078 48.78865 2.318931 46.93094 2.058909 1.857708       3.101056 0.12 
1 1 1 -15 24 2  o 49.43129 1.317177  342.8318       18.17481 20.43444      -32.2  305.9371       38.20687 353.6223       20.66234 46.27771 2.970698 50.17603 1.475517 -3.898319      3.316956 0.08 
1 1 1 -15 24 3  o 56.85797 2.069047  456.3143       32.81313 23.54241      83.7   520.3987       61.35472 430.6418       38.83339 60.07484 3.673037 55.09229 2.529673 4.982559       4.459871 0.11 
1 1 1 -15 24 4  o 17.09917 1.795857  41.57134       8.451522 6.544039      128.5  30.66033       25.15353 42.95988       8.973197 14.84597 5.061082 17.37139 1.878709 -2.525418      5.398527 0.01 
1 1 1 -15 24 5  o 29.55691 1.441586  122.8884       11.86857 22.71773      31.6   151.3399       29.32779 117.3163       12.97884 32.37459 3.287940 28.85142 1.616584 3.523174       3.663863 0.06 
1 1 1 -15 24 6  o 19.69506 1.718315  54.96012       9.360626 11.53586      -106.1 91.82123       28.79039 50.60295       9.898414 24.79968 4.311626 18.86068 1.904502 5.939007       4.713518 0.02 
1 1 1 -15 24 7  o 38.98472 1.343037  213.4821       14.60644 17.57857      -65.2  250.6934       35.85296 206.0770       15.99390 41.77681 3.093652 38.27592 1.498504 3.500896       3.437470 0.06 
1 1 1 -15 24 8  o 25.96616 3.123642  97.80109       22.20650 10.62130      -149.6 126.8245       48.35307 90.04330       24.99878 28.28032 6.282935 24.70503 3.738544 3.575293       7.311086 0.03 
1 1 1 -15 24 9  o 36.07837 1.349934  182.9893       13.58324 27.10831      97.8   179.8966       34.39543 183.5608       14.78500 35.12549 3.553667 36.11390 1.468394 -0.9884109     3.845092 0.09 
1 1 1 -15 24 10 o 17.22430 1.877110  42.35573       8.887219 26.95246      -40.9  45.15548       31.53002 42.11410       9.262788 17.27746 5.662440 17.15631 1.968034 0.1211510      5.994697 0.05 
1 1 1 -15 24 11 o 7.571653 2.693969  7.133271       7.167868 14.85856      -105.7 -9.724826      33.45319 7.944464       7.338297 11.34178 5.088664 7.843410 2.731152 3.498366       5.775266 0.01 
1 1 1 -15 24 12 o 19.00126 1.731213  51.38366       9.089777 5.687612      -87.6  18.85190       32.54279 54.13651       9.466558 13.79697 5.537212 19.50249 1.756156 -5.705525      5.809028 0.01 
1 1 1 -15 24 13 o 6.748496 2.809407  1.784203       8.765948 20.36833      107.2  5.533558       30.75100 1.452581       9.145400 12.08544 5.157850 6.810856 2.854934 5.274583       5.895258 0.01 
1 1 1 -15 24 14 o 23.15862 1.587443  76.10871       10.20909 2.583163      72.2   107.2881       36.02611 73.38624       10.64548 25.87800 5.163890 22.71511 1.689509 3.162888       5.433250 0.01 
1 1 1 -15 24 15 o 36.09623 1.387180  184.0592       13.96357 13.06341      -174.3 166.2411       39.37564 186.6223       14.93416 32.70187 4.422955 36.32088 1.474748 -3.619003      4.662340 0.06 
1 1 1 -15 24 16 o 20.02146 1.774296  57.46144       9.822399 14.65814      -62.5  83.91309       35.09583 55.21342       10.23127 22.10116 5.659631 19.58848 1.893028 2.512682       5.967829 0.04 
1 1 1 -15 24 17 o 10.62992 2.891539  17.26684       8.813436 11.68341      139.2  0.000000       0.000000 17.26684       8.813436 ?        ?        10.62992 2.891539 ?              ?        0.02 
1 1 1 -15 24 18 o 9.543800 2.787627  13.86298       7.896049 7.729225      -34.4  -15.88123      34.86146 15.47141       8.106730 10.43482 4.867910 10.04424 2.789593 0.3905849      5.610559 0.01 
1 1 1 -15 24 19 o 17.98555 2.869565  49.76099       13.93527 17.71336      179.6  53.98779       34.66249 48.94612       15.21936 16.60091 5.922282 17.64258 3.205660 -1.041662      6.734217 0.05 
1 1 1 -15 24 20 o 22.31203 1.435541  71.49742       8.901331 2.169684      -33.6  112.3496       13.23165 37.72479       12.03065 27.83848 1.709452 15.50808 2.882725 12.33040       3.351467 0.01 
1 1 1 -15 24 21 o 26.55530 1.491410  101.7843       11.02073 14.00484      -5.5   132.9857       15.09505 66.16891       16.12745 30.14865 1.800273 20.49142 2.897737 9.657225       3.411431 0.07 
1 1 1 -15 24 22 o 14.72274 1.978325  32.64975       7.931856 10.30441      -152.2 52.85592       10.90093 9.914629       11.56300 18.68637 2.125732 8.558818 3.342685 10.12755       3.961349 0.03 
1 1 1 -15 24 23 o 29.58937 1.780197  130.0860       14.64878 8.647178      92.8   142.2429       17.34466 99.84016       27.35813 30.66712 2.035859 22.65903 4.480317 8.008095       4.921175 0.05 
1 1 1 -15 24 24 o 9.944237 4.199369  16.82845       20.01989 7.882877      166.5  0.000000       0.000000 16.82845       20.01989 ?        ?        9.944237 4.199369 ?              ?        0.02 
1 1 1 -15 24 25 o 8.420367 3.902541  2.866490       21.84202 3.895869      -46.1  0.000000       0.000000 2.866490       21.84202 ?        ?        8.420367 3.902541 ?              ?        0.01 
1 1 1 -15 25 1  o 11.25812 2.137336  18.50100       6.476978 14.75484      -109.5 44.31994       19.77516 15.39840       6.855103 17.08438 4.178192 10.21592 2.436125 6.868459       4.836527 0.01 
1 1 1 -15 25 2  o 6.611808 2.458404  4.805607       6.061668 24.78191      173.2  38.19440       40.42878 4.037754       6.130973 17.00221 6.343648 6.412416 2.452749 10.58979       6.801313 0.01 
1 1 1 -15 25 3  o 36.90541 1.332655  191.4409       13.71845 28.72466      115.0  226.2952       30.79860 182.8141       15.32241 39.73265 2.792200 36.02861 1.525643 3.704041       3.181818 0.09 
1 1 1 -15 25 4  o 26.82168 1.450333  101.3763       10.82794 21.01940      -41.6  133.5740       27.75295 95.59518       11.75992 30.29072 3.334449 26.01393 1.626168 4.276787       3.709848 0.05 
1 1 1 -15 25 5  o 22.89506 1.643303  74.16151       10.44172 12.85775      155.3  30.97566       38.25756 77.63744       10.85380 15.95417 6.120830 23.42344 1.669462 -7.469270      6.344420 0.03 
1 1 1 -15 25 6  o 15.89340 1.969956  36.21780       8.560375 8.077411      82.8   -12.14200      42.12624 38.30075       8.742787 12.64841 5.689692 16.35420 1.951905 -3.705788      6.015192 0.01 
1 1 1 -15 25 7  o 22.20114 1.657204  69.81801       10.20511 18.50929      -133.9 46.55101       30.71605 72.70498       10.81973 17.42149 5.579376 22.64552 1.723042 -5.224030      5.839375 0.04 
1 1 1 -15 25 8  o 6.297916 2.511328  2.975550       6.649975 15.45065      22.6   10.66299       28.33304 2.527379       6.841073 12.34477 5.086739 6.256701 2.528991 6.088068       5.680731 0.01 
1 1 1 -15 25 9  o 30.44512 2.395163  132.8445       20.20945 10.28888      141.9  103.9264       32.84261 150.4668       25.63805 25.97452 4.698545 32.23899 2.876563 -6.264469      5.509169 0.03 
1 1 1 -15 25 10 f 15.29712 2.017353  33.73531       8.411937 14.94121      -50.0  30.96126       29.94268 33.97301       8.764928 14.96867 5.481726 15.33203 2.101383 -0.3633528     5.870701 0.03 
1 1 1 -15 25 11 o 15.17551 1.972306  33.20856       8.164710 20.57848      -151.2 15.85946       31.46882 34.46073       8.454221 13.21560 5.393593 15.45554 2.005058 -2.239939      5.754225 0.04 
1 1 1 -15 25 12 o 16.52364 2.407649  39.89748       10.78843 20.59416      -90.1  31.07959       30.91764 41.12000       11.51202 14.88743 5.548899 16.73939 2.541260 -1.851954      6.103137 0.04 
1 1 1 -15 25 13 o 20.10044 1.716825  57.68417       9.549236 8.205259      112.9  20.85414       35.17387 60.61472       9.921881 13.97825 5.703247 20.60224 1.739980 -6.623986      5.962764 0.02 
1 1 1 -15 25 14 f 25.89056 1.526371  95.22537       10.99212 17.00550      119.3  67.29853       36.35975 98.03448       11.53171 19.60666 6.041775 26.25564 1.579329 -6.648985      6.244784 0.06 
1 1 1 -15 25 15 o 11.73821 2.694349  20.92171       8.648907 5.020021      -113.9 0.000000       0.000000 20.92171       8.648907 ?        ?        11.73821 2.694349 ?              ?        0.01 
1 1 1 -15 25 16 o 26.37772 1.539324  99.29235       11.29502 16.99495      -64.6  186.3123       42.60164 92.71282       11.71424 33.65279 4.655567 25.44316 1.656919 8.209633       4.941628 0.07 
1 1 1 -15 25 17 o 6.898265 2.719190  4.612157       7.712300 22.34255      116.6  11.93002       35.32935 4.245984       7.902900 12.34174 5.396986 6.866189 2.737779 5.475549       6.051685 0.02 
1 1 1 -15 25 18 o 7.345334 2.747947  6.697331       7.596520 8.307908      -123.1 18.00293       31.77459 6.011963       7.823390 12.25670 5.237295 7.221737 2.768584 5.034963       5.924046 0.01 
1 1 1 -15 25 19 o 16.98952 1.987689  42.76290       9.256835 17.75422      -59.1  80.70477       33.11467 39.54673       9.641187 19.88593 5.678929 16.23839 2.180117 3.647543       6.083021 0.06 
1 1 1 -15 25 20 o 21.55822 5.249481  92.65961       31.31895 3.324292      152.3  92.65961       31.31895 0.000000       0.000000 21.55822 5.249481 ?        ?        ?              ?        0.01 
1 1 1 -15 25 21 o 20.52016 1.669757  61.92647       9.490266 5.436522      -35.1  93.10470       12.59668 20.99922       14.43234 25.07934 1.809924 10.93958 3.828757 14.13976       4.234997 0.02 
1 1 1 -15 25 22 o 7.701729 2.615856  9.221499       6.718706 15.08821      99.8   14.95181       8.573546 0.1019875      10.81576 9.444427 2.937804 6.616448 2.935784 2.827978       4.153254 0.02 
1 1 1 -15 25 23 o 10.89591 4.417589  24.32983       20.94583 3.330337      76.2   0.000000       0.000000 24.32983       20.94583 ?        ?        10.89591 4.417589 ?              ?        0.01 
1 1 1 -15 25 24 o 9.850130 4.296541  18.34286       22.26850 11.70064      -26.0  0.000000       0.000000 18.34286       22.26850 ?        ?        9.850130 4.296541 ?              ?        0.03 
1 1 1 -15 26 1  o 20.10151 5.135461  63.94828       28.94313 19.53705      -22.4  79.78810       44.06073 51.92529       38.38688 21.91614 6.631071 18.27377 6.251699 3.642368       9.113442 0.04 
1 1 1 -15 26 2  o 37.74367 1.329795  200.4966       14.00104 16.65444      175.5  196.4771       30.37637 201.5809       15.77685 36.82040 2.978214 37.80841 1.496511 -0.9880104     3.333062 0.06 
1 1 1 -15 26 3  o 26.32673 1.522167  97.93781       11.14845 28.86849      -8.6   135.4182       35.63701 93.87188       11.73758 29.87050 4.402016 25.74884 1.640111 4.121658       4.697628 0.07 
1 1 1 -15 26 4  o 18.43197 1.761699  48.41296       8.961976 12.62728      -121.7 61.35930       37.81609 47.64257       9.224768 19.50331 6.184553 18.26879 1.832015 1.234522       6.450192 0.02 
1 1 1 -15 26 5  o 33.76324 1.394511  160.6618       13.12626 23.22773      -4.7   157.4632       31.96347 161.3106       14.39620 32.64896 3.561772 33.80161 1.528356 -1.152657      3.875835 0.08 
1 1 1 -15 26 6  o 16.47326 1.927263  38.94884       8.702696 3.003797      -16.3  32.63712       39.43709 39.27193       8.922658 15.95019 6.189085 16.53246 1.970465 -0.5822706     6.495191 0.01 
1 1 1 -15 26 7  o 21.40473 1.711641  65.15499       10.15084 51.74773      161.8  -22.82945      30.80002 75.87621       10.75153 9.820526 4.579421 23.11671 1.676073 -13.29619      4.876507 0.13 
1 1 1 -15 26 8  o 52.47483 1.452829  388.4149       21.27934 16.51854      -4.1   0.000000       0.000000 388.4149       21.27934 ?        ?        52.47483 1.452829 ?              ?        0.10 
1 1 1 -15 26 9  f 20.95891 1.677328  62.53154       9.740030 15.17243      -134.3 84.39558       32.91500 60.43327       10.19670 22.80133 5.272112 20.57492 1.791674 2.226406       5.568237 0.04 
1 1 1 -15 26 10 o 22.50705 1.868872  72.45020       11.64600 24.81263      -92.0  106.2550       32.03205 67.30104       12.50154 25.99499 4.577598 21.62180 2.095728 4.373192       5.034529 0.07 
1 1 1 -15 26 11 f 18.27379 2.824760  49.64549       13.95720 19.39244      141.7  70.43336       31.75584 44.66835       15.53848 20.47449 5.453897 17.10678 3.371027 3.367718       6.411616 0.05 
1 1 1 -15 26 12 f 11.58615 2.484938  20.13979       7.802613 20.29953      91.0   51.81070       33.00733 18.26526       8.030204 17.41798 5.797171 10.99288 2.646530 6.425099       6.372701 0.03 
1 1 1 -15 26 13 o 7.609961 2.713220  7.518253       7.274267 20.87713      -21.3  40.67704       31.86575 5.695317       7.471547 15.68741 5.668254 7.160893 2.715130 8.526522       6.284986 0.02 
1 1 1 -15 26 14 o 7.587757 2.756568  7.320408       7.549736 10.59725      4.5    0.000000       0.000000 7.320408       7.549736 ?        ?        7.587757 2.756568 ?              ?        0.01 
1 1 1 -15 26 15 o 17.24187 1.931460  43.37150       9.144515 12.17448      120.5  87.36969       37.25152 40.55013       9.433154 21.35736 5.997621 16.61010 2.078048 4.747259       6.347420 0.04 
1 1 1 -15 26 16 o 12.14470 2.622873  22.76986       8.639005 12.03326      -100.3 5.381591       34.76080 23.91456       8.918834 11.56922 5.189216 12.44347 2.646864 -0.8742456     5.825277 0.02 
1 1 1 -15 26 17 o 17.24205 1.999234  43.95301       9.452517 3.607272      75.6   56.58500       33.23090 42.84096       9.859816 16.55060 5.808502 16.95956 2.127558 -0.4089603     6.185887 0.01 
1 1 1 -15 26 18 o 26.25085 1.529317  99.53924       11.16778 11.57595      169.4  156.1005       34.53022 92.93173       11.80208 29.96346 4.243318 25.27561 1.680818 4.687849       4.564088 0.06 
1 1 1 -15 26 19 o 25.32745 1.632710  93.57159       11.49189 18.76034      -14.4  138.9894       32.29835 86.98844       12.29657 27.81923 4.293535 24.28922 1.825361 3.530014       4.665446 0.09 
1 1 1 -15 26 20 o 14.77141 1.913883  32.88272       7.713068 2.701422      -29.7  44.66541       9.643300 11.95942       12.85046 17.15699 2.052421 9.022763 3.523871 8.134225       4.078002 0.01 
1 1 1 -15 26 21 o 5.971483 2.669020  -0.9824096     9.108897 4.980526      -160.1 31.01385       25.81353 -5.533228      9.735147 11.89515 4.873363 5.560255 2.586680 6.334892       5.517298 0.01 
1 1 1 -15 26 23 o 9.721716 4.257739  17.74130       22.06224 5.053643      -100.7 0.000000       0.000000 17.74130       22.06224 ?        ?        9.721716 4.257739 ?              ?        0.01 
1 1 1 -15 27 1  o 27.29614 1.465550  105.4461       11.13570 11.00378      -134.9 133.7049       27.34319 99.82721       12.19264 30.00457 3.317071 26.50954 1.654455 3.495029       3.706775 0.03 
1 1 1 -15 27 2  o 27.52123 2.881537  111.0333       21.82853 7.034839      114.9  104.4258       26.94328 123.6544       37.23731 26.24828 3.783077 27.87494 4.963359 -1.626657      6.240721 0.02 
1 1 1 -15 27 3  o 13.23365 2.119589  25.57133       7.572452 17.65565      -12.1  1.229478       34.95777 26.76976       7.756620 12.19854 5.350530 13.54699 2.118728 -1.348447      5.754753 0.03 
1 1 1 -15 27 4  o 15.25059 1.934033  33.57645       8.055588 12.19168      -143.7 51.21523       28.21158 32.01062       8.405542 17.71984 5.293666 14.84685 2.083649 2.872995       5.688981 0.02 
1 1 1 -15 27 5  o 7.880220 2.629670  8.562277       6.790884 23.85970      42.7   -26.03806      27.92145 10.73767       7.001108 8.955019 4.233223 8.602169 2.651244 0.3528500      4.994925 0.02 
1 1 1 -15 27 6  o 37.82528 1.355271  202.0150       14.29936 20.90112      162.5  275.9041       36.77721 188.8555       15.52055 43.31533 3.058638 36.51923 1.524512 6.796101       3.417514 0.10 
1 1 1 -15 27 7  o 10.33323 2.624572  16.05173       7.590463 19.59589      113.2  16.23081       30.51459 16.03992       7.836788 12.89934 5.293214 10.32535 2.690046 2.573985       5.937547 0.03 
1 1 1 -15 27 8  o 34.45840 1.433460  168.1034       13.77026 34.16872      -71.5  248.2636       44.25283 159.5096       14.48961 40.21752 3.990947 33.52638 1.551093 6.691135       4.281769 0.15 
1 1 1 -15 27 9  o 19.30169 1.768446  53.45707       9.430820 30.75548      104.0  83.41160       31.07131 50.41747       9.897752 22.38650 5.084110 18.69545 1.922275 3.691046       5.435376 0.08 
1 1 1 -15 27 10 o 16.99613 1.865704  41.73819       8.713914 16.33887      -57.0  73.51896       28.75602 38.52479       9.143847 20.94054 4.986856 16.26234 2.058545 4.678202       5.395030 0.04 
1 1 1 -15 27 11 o 9.562909 2.712203  13.83816       7.579085 4.640908      55.9   -0.7988359     30.94583 14.77216       7.817160 11.05068 4.930702 9.861496 2.739498 1.189189       5.640626 0.01 
1 1 1 -15 27 12 o 10.96137 2.693193  18.42555       8.187708 13.77714      117.9  0.000000       0.000000 18.42555       8.187708 ?        ?        10.96137 2.693193 ?              ?        0.02 
1 1 1 -15 27 13 o 20.59310 2.065002  62.06044       11.72086 20.21594      -33.8  50.07286       32.34187 63.87290       12.57575 16.39750 5.732073 20.83501 2.193233 -4.437506      6.137339 0.07 
1 1 1 -15 27 14 f 26.63977 1.496680  101.7139       11.09482 16.64897      111.5  147.6404       36.38419 97.00555       11.64965 29.35989 4.585390 25.96050 1.614147 3.399395       4.861200 0.07 
1 1 1 -15 27 15 o 9.004351 2.875607  12.41621       8.163672 10.39546      124.4  7.598776       31.61663 12.76034       8.450226 11.22462 4.997642 9.120212 2.926985 2.104406       5.791689 0.02 
1 1 1 -15 27 16 o 14.05250 2.388056  30.21599       9.040648 18.49449      -74.8  43.67530       29.89396 28.86108       9.484786 14.75328 5.464343 13.62948 2.585357 1.123800       6.045090 0.05 
1 1 1 -15 27 17 o 11.94543 3.164402  23.61245       10.72772 8.730800      87.2   15.06769       26.75174 25.24984       11.71055 11.02743 4.760017 12.26800 3.331384 -1.240571      5.809981 0.02 
1 1 1 -15 27 18 o 6.322357 2.626493  2.924135       7.638694 0.1147501     61.1   -19.76560      25.65320 5.131666       8.001662 8.041678 3.870694 6.899508 2.753581 1.142170       4.750208 0.00 
1 1 1 -15 27 19 o 3.313133 1.535801  -2.582961      3.385066 7.718859      -64.2  -1.099739      3.576987 -15.30281      10.47503 3.755778 1.676035 4.894469 2.383443 -1.138691      2.913742 0.00 
1 1 1 -15 27 20 o 5.156309 2.419155  -6.291567      8.815437 9.852921      156.6  0.000000       0.000000 -6.291567      8.815437 ?        ?        5.156309 2.419155 ?              ?        0.01 
1 1 1 -15 27 21 o 7.054058 3.188677  0.2331121      13.41835 2.934690      146.6  0.000000       0.000000 0.2331121      13.41835 ?        ?        7.054058 3.188677 ?              ?        0.00 
1 1 1 -15 27 22 o 5.089784 2.572376  -44.76384      17.69264 13.54787      10.9   0.000000       0.000000 -44.76384      17.69264 ?        ?        5.089784 2.572376 ?              ?        0.01 
1 1 1 -15 28 1  o 27.80226 1.477878  109.7978       11.43843 14.42296      -132.7 105.4929       33.11716 110.3809       12.18854 25.35124 4.852350 27.84568 1.573087 -2.494446      5.100971 0.05 
1 1 1 -15 28 2  o 8.754759 2.506511  11.42565       6.443016 11.93851      33.8   20.94226       22.90403 10.60786       6.714143 12.47161 4.747919 8.494441 2.592310 3.977169       5.409511 0.01 
1 1 1 -15 28 3  o 18.77169 1.696037  50.51817       8.799216 21.39052      -68.8  81.19648       25.44448 46.35093       9.377821 22.61668 4.180702 17.91467 1.902688 4.702009       4.593309 0.05 
1 1 1 -15 28 4  o 9.267950 3.967745  2.780759       18.30007 24.68623      154.0  -19.75541      24.23869 32.65621       27.90785 8.480162 3.988894 14.50234 5.295156 -6.022182      6.629476 0.03 
1 1 1 -15 28 5  o 20.28971 1.698428  59.00105       9.539686 15.44552      -82.5  10.49238       25.51816 66.88178       10.28545 11.41012 4.774917 21.60444 1.718141 -10.19432      5.074627 0.04 
1 1 1 -15 28 6  o 7.423741 2.633461  7.193022       6.844871 8.993284      -78.5  -6.265414      24.36157 8.346551       7.132179 9.516880 4.299742 7.820422 2.694088 1.696458       5.074041 0.01 
1 1 1 -15 28 7  o 21.16374 1.813687  64.49782       10.62092 25.75984      61.5   46.80701       25.89471 68.07587       11.64556 16.54012 5.099034 21.70051 1.941272 -5.160393      5.456069 0.08 
1 1 1 -15 28 8  o 6.668351 2.628483  4.121415       7.206158 15.02450      -63.8  5.589509       23.24386 3.965305       7.579616 10.39873 4.462151 6.742194 2.683548 3.656531       5.206940 0.01 
1 1 1 -15 28 9  o 25.60007 1.498830  93.54528       10.67334 23.15071      94.0   82.91157       26.20503 95.66020       11.68665 22.44535 4.335719 25.84008 1.627029 -3.394735      4.630948 0.09 
1 1 1 -15 28 10 o 29.87874 1.449150  127.3321       12.06117 17.39636      -125.5 179.4946       36.87371 121.0826       12.76325 33.35979 4.038352 29.07953 1.576852 4.280252       4.335291 0.08 
1 1 1 -15 28 11 o 7.206752 2.753031  5.945503       7.717542 15.93279      -3.1   0.000000       0.000000 5.945503       7.717542 ?        ?        7.206752 2.753031 ?              ?        0.02 
1 1 1 -15 28 12 o 6.174173 2.564856  2.147104       7.284065 3.642732      97.2   11.14322       29.92304 1.580448       7.509970 11.46536 4.991118 6.130312 2.579462 5.335045       5.618263 0.00 
1 1 1 -15 28 13 o 6.561564 2.608361  4.105553       7.152085 16.06792      -172.3 51.19959       29.56854 1.179014       7.370960 16.08384 5.487213 5.982901 2.538285 10.10093       6.045857 0.02 
1 1 1 -15 28 14 o 12.83097 3.511415  27.56605       12.95165 15.43198      -43.6  32.99996       29.76438 26.29684       14.38492 13.38855 5.321454 12.41868 3.795301 0.9698772      6.536221 0.04 
1 1 1 -15 28 15 o 7.291100 2.832896  6.284108       8.270988 11.78861      -160.7 8.307282       27.01023 6.074768       8.688361 10.43682 4.634681 7.332517 2.887433 3.104308       5.460544 0.02 
1 1 1 -15 28 16 o 4.868567 2.338027  -11.23702      9.237016 3.414364      -55.5  -7.356242      25.14743 -11.84228      9.931241 8.773239 4.106380 5.051859 2.425592 3.721380       4.769261 0.00 
1 1 1 -15 28 17 o 6.366328 2.670605  2.803165       8.011814 10.37671      114.1  -35.97912      24.89914 7.282296       8.461834 7.038730 3.476710 7.445512 2.872854 -0.4067817     4.510078 0.01 
1 1 1 -15 28 18 o 9.530244 2.814234  15.24293       8.010179 7.693696      5.0    31.26212       22.92716 13.01572       8.548905 12.02393 4.703727 8.853969 2.950389 3.169961       5.552463 0.02 
1 1 1 -15 28 19 o 6.416286 2.735415  2.799950       8.632586 10.50832      -141.6 0.000000       0.000000 2.799950       8.632586 ?        ?        6.416286 2.735415 ?              ?        0.01 
1 1 1 -15 28 20 o 6.686615 3.049484  -1.080999      12.61121 7.807203      142.3  0.000000       0.000000 -1.080999      12.61121 ?        ?        6.686615 3.049484 ?              ?        0.01 
1 1 1 -15 28 21 o 9.040987 3.664085  15.16288       14.40325 5.084061      -90.5  0.000000       0.000000 15.16288       14.40325 ?        ?        9.040987 3.664085 ?              ?        0.01 
1 1 1 -15 29 1  o 11.30621 2.339296  19.27685       7.145615 14.89296      -116.9 -24.38712      29.85561 21.93004       7.359512 9.125027 4.332277 12.10335 2.259447 -2.978322      4.886074 0.02 
1 1 1 -15 29 2  o 8.187099 2.593174  9.848310       6.650159 3.191936      141.8  15.83493       21.15984 9.192184       7.005110 11.30656 4.489120 8.019478 2.670700 3.287082       5.223489 0.00 
1 1 1 -15 29 3  o 27.45816 1.502472  107.6360       11.48234 9.046432      135.2  58.86281       25.10375 120.5394       12.91219 18.45200 4.818218 29.02133 1.598648 -10.56933      5.076505 0.04 
1 1 1 -15 29 4  o 29.21041 1.678971  122.4679       13.64452 1.506430      -85.7  0.000000       0.000000 122.4679       13.64452 ?        ?        29.21041 1.678971 ?              ?        0.01 
1 1 1 -15 29 5  o 16.55979 4.951715  48.35403       24.67578 7.155728      -86.0  48.35403       24.67578 0.000000       0.000000 16.55979 4.951715 ?        ?        ?              ?        0.02 
1 1 1 -15 29 6  o 17.89804 1.917736  46.73164       9.440365 12.12743      -57.1  13.67551       23.62421 53.01327       10.29835 11.21561 4.635449 19.05614 1.962311 -7.840535      5.033692 0.03 
1 1 1 -15 29 7  o 9.266165 2.774074  13.13252       7.741038 26.94281      35.2   4.933578       21.47569 14.35688       8.298923 9.851788 4.258747 9.653974 2.868008 0.1978140      5.134432 0.04 
1 1 1 -15 29 8  o 7.367278 2.726656  6.833659       7.440843 10.07211      -153.4 19.10465       22.32787 5.300610       7.891970 11.67691 4.619253 7.084402 2.763075 4.592504       5.382572 0.01 
1 1 1 -15 29 9  o 11.47244 2.661517  20.46395       8.365478 10.82350      -47.2  0.000000       0.000000 20.46395       8.365478 ?        ?        11.47244 2.661517 ?              ?        0.02 
1 1 1 -15 29 10 o 8.621879 2.834782  11.17238       7.899752 9.158345      150.5  -3.697218      29.46362 12.32412       8.199988 10.09395 4.625205 8.980997 2.883420 1.112953       5.450379 0.01 
1 1 1 -15 29 11 o 11.22407 2.687616  19.83496       8.316466 17.14842      102.2  37.50690       28.94909 18.24531       8.682459 14.04136 5.339654 10.70956 2.851338 3.331797       6.053267 0.03 
1 1 1 -15 29 12 o 13.59180 2.368180  28.35711       8.666286 10.36463      -41.5  61.22562       29.11526 25.16194       9.077747 17.24034 5.421422 12.64714 2.653836 4.593196       6.036113 0.03 
1 1 1 -15 29 13 f 22.56366 1.681414  74.44301       10.52354 8.662040      175.0  53.37667       29.42422 77.53290       11.26891 15.69003 5.468565 22.97524 1.769156 -7.285217      5.747618 0.04 
1 1 1 -15 29 14 o 11.85467 3.165606  23.64586       10.68205 11.04054      -6.0   6.874992       27.15683 26.71564       11.61862 10.09142 4.551325 12.53957 3.279625 -2.448143      5.609857 0.03 
1 1 1 -15 29 15 o 7.434928 2.819542  7.506957       8.058114 0.7785265     60.8   -18.12706      26.15484 10.19535       8.470132 8.109994 3.904791 8.176462 2.926347 -0.6646824E-01 4.879642 0.00 
1 1 1 -15 29 16 o 7.399347 3.122481  4.956165       11.05594 6.915624      -146.0 -11.01145      23.08796 9.707108       12.59376 7.937137 3.780079 8.453470 3.426121 -0.5163336     5.101696 0.01 
1 1 1 -15 29 17 o 10.22905 3.042479  18.25148       9.334925 6.572788      69.6   0.000000       0.000000 18.25148       9.334925 ?        ?        10.22905 3.042479 ?              ?        0.01 
1 1 1 -15 29 18 o 7.270762 3.166831  3.970379       12.06024 9.854431      165.2  0.000000       0.000000 3.970379       12.06024 ?        ?        7.270762 3.166831 ?              ?        0.02 
1 1 1 -15 29 19 o 5.999643 2.771556  -3.205355      10.88423 10.73257      -105.8 0.000000       0.000000 -3.205355      10.88423 ?        ?        5.999643 2.771556 ?              ?        0.01 
1 1 1 -15 29 20 o 9.766605 3.628383  19.44681       13.19899 13.02695      56.7   0.000000       0.000000 19.44681       13.19899 ?        ?        9.766605 3.628383 ?              ?        0.03 
1 1 1 -15 30 1  o 35.12292 1.467271  176.5839       14.36661 14.87626      177.6  105.7648       24.59644 213.2562       17.69970 25.72696 3.513667 38.48266 1.650062 -12.75570      3.881824 0.08 
1 1 1 -15 30 2  o 24.80435 1.562366  88.50894       10.77233 3.277711      170.6  63.05695       22.39117 96.17405       12.28782 19.18590 4.285473 25.78447 1.715469 -6.598570      4.616071 0.01 
1 1 1 -15 30 3  o 10.34660 2.622613  16.64162       7.590027 4.543468      166.0  27.49997       31.09114 15.95350       7.826831 13.19375 5.369965 10.11383 2.713715 3.079922       6.016708 0.01 
1 1 1 -15 30 4  o 14.61834 3.106303  33.95288       12.29519 2.194812      -73.9  45.56485       21.73121 28.48561       14.91133 15.96389 4.613491 13.04525 3.836410 2.918646       6.000195 0.01 
1 1 1 -15 30 5  o 12.86487 2.452234  25.34583       8.492441 7.504466      -55.4  2.554292       20.70031 29.95819       9.312193 9.324333 4.102653 14.00496 2.470152 -4.680629      4.788884 0.02 
1 1 1 -15 30 6  o 3.976784 1.933763  -11.16908      6.827348 5.885519      155.9  -9.677610      19.44948 -11.37869      7.291338 7.901008 3.668984 4.155616 2.015534 3.745392       4.186147 0.00 
1 1 1 -15 30 7  f 10.91475 4.149959  18.15665       17.48438 12.40705      17.0   -3.418399      26.80858 34.12670       23.06487 9.658594 4.420530 13.67150 4.835637 -4.012907      6.551677 0.02 
1 1 1 -15 30 8  o 7.632321 2.810846  7.794067       7.890620 11.15167      -143.1 -5.144786      29.80104 8.769555       8.182661 9.871322 4.569228 7.937072 2.871722 1.934249       5.396724 0.01 
1 1 1 -15 30 9  o 8.612926 2.853627  11.38483       8.000042 14.90245      49.6   18.98262       30.61180 10.82788       8.288075 11.77897 5.088172 8.477833 2.904785 3.301135       5.858948 0.02 
1 1 1 -15 30 10 o 10.48462 2.819667  17.74943       8.438104 13.22791      161.3  27.28990       29.05818 16.87085       8.818080 12.39047 5.132864 10.19435 2.936617 2.196127       5.913544 0.03 
1 1 1 -15 30 11 f 6.754216 2.718417  4.542644       7.867154 9.485538      -130.6 -7.340963      27.80812 5.576524       8.202241 9.166834 4.299436 7.067235 2.798453 2.099599       5.129960 0.01 
1 1 1 -15 30 12 o 23.59318 1.620695  81.58546       10.61824 15.78906      -18.2  173.5554       33.15832 71.07665       11.20847 31.40122 3.860673 21.85809 1.852808 9.543135       4.282253 0.08 
1 1 1 -15 30 13 o 10.69070 3.262308  19.78578       10.63353 12.40231      142.2  90.67350       29.76173 9.412369       11.38501 20.48524 5.193695 8.318493 3.296018 12.16675       6.151277 0.03 
1 1 1 -15 30 14 o 9.725995 2.884109  15.96353       8.398524 4.868651      -164.4 9.674642       25.64358 16.71915       8.888760 9.758035 4.409802 9.908134 2.974086 -0.1500998     5.318979 0.01 
1 1 1 -15 30 15 o 4.716835 2.222362  -6.252866      7.579183 5.258949      43.7   -48.29682      22.40780 -0.8214279     8.053876 5.989196 3.009955 5.645834 2.517509 0.3433619      3.923988 0.00 
1 1 1 -15 30 16 o 8.068593 2.963735  10.51200       8.762927 9.043848      150.2  0.000000       0.000000 10.51200       8.762927 ?        ?        8.068593 2.963735 ?              ?        0.02 
1 1 1 -15 30 17 o 4.187236 2.045774  -12.06512      7.899936 11.08847      21.6   0.000000       0.000000 -12.06512      7.899936 ?        ?        4.187236 2.045774 ?              ?        0.01 
1 1 1 -15 30 18 o 12.81543 3.789724  34.22218       14.51721 6.363171      -108.4 0.000000       0.000000 34.22218       14.51721 ?        ?        12.81543 3.789724 ?              ?        0.02 
1 1 1 -15 30 19 o 9.064641 3.445954  16.19686       12.05419 8.507541      157.9  0.000000       0.000000 16.19686       12.05419 ?        ?        9.064641 3.445954 ?              ?        0.02 
1 1 1 -15 31 1  o 9.138122 2.889407  13.12759       8.259498 9.252687      145.7  22.27786       17.93999 10.66636       9.304235 11.49853 4.237685 8.545337 3.066021 2.953196       5.230532 0.01 
1 1 1 -15 31 2  o 7.087996 2.767877  5.688455       7.927300 3.490387      43.8   -5.503007      19.38831 7.934942       8.686571 8.127628 3.734459 7.781001 2.932657 0.3466277      4.748333 0.00 
1 1 1 -15 31 3  o 8.833825 2.832127  12.16511       7.912875 3.817322      -50.9  16.17155       19.22207 11.34764       8.682687 10.58336 4.252810 8.651073 2.972836 1.932283       5.188848 0.01 
1 1 1 -15 31 4  o 15.46291 2.218212  36.27737       9.309027 5.587620      7.0    27.67319       21.22444 38.32679       10.35853 12.38370 4.601009 15.78329 2.426619 -3.399597      5.201708 0.02 
1 1 1 -15 31 5  o 23.67467 1.891995  82.79994       12.41047 11.74152      155.7  0.000000       0.000000 82.79994       12.41047 ?        ?        23.67467 1.891995 ?              ?        0.05 
1 1 1 -15 31 6  o 16.92787 2.189300  43.45220       10.11199 13.61166      -79.9  39.30204       28.10298 44.06943       10.83789 13.77681 5.255769 16.95045 2.351781 -3.173639      5.757950 0.04 
1 1 1 -15 31 7  o 17.15143 2.174155  44.67328       10.18467 11.28574      95.7   94.95128       35.59690 40.19060       10.62900 20.40038 5.907351 16.09523 2.440073 4.305149       6.391459 0.04 
1 1 1 -15 31 8  o 19.49071 2.006013  57.07054       10.76796 9.727489      -139.0 19.07810       32.43692 61.77590       11.41530 11.45303 5.082845 20.25743 2.044901 -8.804396      5.478771 0.04 
1 1 1 -15 31 9  o 22.60882 3.099506  84.17242       19.06374 8.628810      -0.1   107.4408       31.79941 71.11797       23.81852 22.81920 5.114610 19.14544 4.524924 3.673759       6.828922 0.04 
1 1 1 -15 31 10 o 16.07596 2.286602  40.15458       9.980909 8.116663      168.9  17.28106       27.94237 43.49981       10.68586 10.77844 4.753572 16.69050 2.357086 -5.912054      5.305875 0.03 
1 1 1 -15 31 11 o 6.537719 2.813260  2.105723       9.288411 9.474552      -80.2  69.17006       24.85307 -8.782392      10.01407 18.08884 4.827788 5.311452 2.518019 12.77739       5.444994 0.01 
1 1 1 -15 31 12 o 11.93382 2.735423  23.70231       8.925001 4.723575      -24.4  29.54337       23.86016 22.75210       9.623610 11.71035 4.726737 11.52481 2.970151 0.1855383      5.582458 0.01 
1 1 1 -15 31 13 o 9.430234 2.964839  15.33396       8.707990 5.410757      102.6  7.402074       23.47306 16.59979       9.377126 9.176887 4.175574 9.739385 3.078591 -0.5624981     5.187788 0.01 
1 1 1 -15 31 14 o 8.072768 2.968884  10.58025       8.797749 7.259926      -83.6  0.000000       0.000000 10.58025       8.797749 ?        ?        8.072768 2.968884 ?              ?        0.01 
1 1 1 -15 31 15 o 9.741718 3.003294  17.08204       8.983116 4.808899      63.3   0.000000       0.000000 17.08204       8.983116 ?        ?        9.741718 3.003294 ?              ?        0.01 
1 1 1 -15 31 16 o 8.460647 2.990793  12.65178       8.821950 0.9704254     -178.8 0.000000       0.000000 12.65178       8.821950 ?        ?        8.460647 2.990793 ?              ?        0.00 
1 1 1 -15 31 17 o 7.678102 3.149649  9.079017       10.79965 2.643578      30.8   0.000000       0.000000 9.079017       10.79965 ?        ?        7.678102 3.149649 ?              ?        0.00 
1 1 1 -15 31 18 o 4.673701 2.280441  -12.42478      9.723433 5.752202      -3.9   0.000000       0.000000 -12.42478      9.723433 ?        ?        4.673701 2.280441 ?              ?        0.01 
1 1 1 -15 32 1  o 6.772772 3.165465  -8.270154      14.85415 12.66603      70.3   -5.243746      16.84409 -18.85658      31.50346 7.494294 3.456960 8.911381 4.289332 -1.417087      5.508987 0.01 
1 1 1 -15 32 2  o 11.16855 2.985622  20.72879       9.495518 7.626744      -112.5 10.01135       17.64231 25.09965       11.26661 9.329271 3.941026 12.14101 3.255097 -2.811739      5.111491 0.02 
1 1 1 -15 32 3  o 18.30482 2.237979  51.32244       11.20768 8.560489      -51.4  -0.3186676E-01 18.18024 82.80338       14.23426 8.231359 3.717099 23.31930 2.211204 -15.08794      4.325072 0.03 
1 1 1 -15 32 4  o 6.049951 2.673674  -0.5176795     8.883104 17.00168      115.6  -3.632288      24.86662 -0.6207260E-01 9.510651 8.906931 4.140360 6.307446 2.777846 2.599485       4.985881 0.02 
1 1 1 -15 32 5  o 5.207468 2.429213  -6.002031      8.679939 15.02073      -97.5  7.528116       23.96536 -8.044888      9.312186 9.671344 4.325508 5.191582 2.451317 4.479762       4.971817 0.01 
1 1 1 -15 32 6  f 4.886752 2.327749  -9.024448      8.763122 12.92742      126.0  -1.732307      23.53128 -10.19859      9.442296 8.782756 4.063554 5.004678 2.392814 3.778078       4.715722 0.01 
1 1 1 -15 32 7  o 9.914380 3.151141  16.76227       9.812549 6.806530      -45.0  9.294607       24.93521 18.13060       10.67376 9.787220 4.392079 10.23232 3.290165 -0.4451008     5.487763 0.01 
1 1 1 -15 32 8  o 12.30072 2.928785  25.55498       9.920074 4.671444      -90.4  12.35016       23.58290 28.39380       10.93453 9.865751 4.358350 12.86759 3.082135 -3.001842      5.338049 0.01 
1 1 1 -15 32 9  o 9.112372 3.271173  14.00396       10.59253 10.38728      -55.1  4.785758       22.63927 16.58754       11.98534 8.983864 4.092786 9.715749 3.480576 -0.7318850     5.372644 0.02 
1 1 1 -15 32 10 o 8.056229 3.065277  9.944924       9.543182 6.381207      81.7   4.804855       22.69000 11.04959       10.51879 8.888029 4.067467 8.387232 3.211565 0.5007973      5.182513 0.01 
1 1 1 -15 32 11 o 7.571883 3.192011  6.384151       11.53469 3.556349      173.9  -1.676543      21.57764 9.609178       13.64848 8.138547 3.807510 8.359706 3.494776 -0.2211590     5.168229 0.01 
1 1 1 -15 32 12 o 8.643563 2.974275  12.91070       8.692007 6.104343      -138.2 23.62324       21.83875 10.89429       9.474799 10.48369 4.404207 8.158326 3.065415 2.325362       5.365986 0.01 
1 1 1 -15 32 13 o 6.486486 2.773381  3.419300       8.920022 8.734261      42.6   0.000000       0.000000 3.419300       8.920022 ?        ?        6.486486 2.773381 ?              ?        0.01 
1 1 1 -15 32 14 o 12.62131 2.960714  28.61660       10.25889 4.076243      71.6   0.000000       0.000000 28.61660       10.25889 ?        ?        12.62131 2.960714 ?              ?        0.01 
1 1 1 -15 32 15 o 6.355124 2.732692  3.462459       8.751841 0.6334440     -7.2   0.000000       0.000000 3.462459       8.751841 ?        ?        6.355124 2.732692 ?              ?        0.00 
1 1 1 -15 32 16 o 7.717188 3.158117  9.822975       10.82512 1.645734      -107.8 0.000000       0.000000 9.822975       10.82512 ?        ?        7.717188 3.158117 ?              ?        0.00 
1 1 1 -15 32 17 o 6.478962 3.177154  -15.07151      19.58942 7.044624      -54.2  0.000000       0.000000 -15.07151      19.58942 ?        ?        6.478962 3.177154 ?              ?        0.01 
1 1 1 -15 33 1  o 8.726714 3.119030  12.24596       9.618875 8.212784      131.9  -10.68260      17.85951 21.61452       11.41610 7.100930 3.365290 11.04463 3.382137 -3.943698      4.771167 0.01 
1 1 1 -15 33 2  o 8.666527 3.203434  11.89021       10.26476 7.779343      -2.9   -6.720304      27.23177 14.97240       11.08221 8.771285 4.156502 9.413694 3.349699 -0.6424093     5.338257 0.01 
1 1 1 -15 33 3  o 16.43811 3.010643  45.46548       13.31743 7.225583      150.9  12.55788       18.67951 79.48237       18.99174 9.471873 4.030459 21.52818 3.259394 -12.05630      5.183459 0.02 
1 1 1 -15 33 4  o 6.375896 2.801893  0.7926400      9.627564 4.676448      -118.4 -10.47290      22.75379 3.249328       10.62558 7.873251 3.750488 7.003339 3.011230 0.8699126      4.809747 0.01 
1 1 1 -15 33 5  o 7.522926 2.990872  7.445033       9.404638 10.38993      27.5   -17.31543      23.74053 12.05394       10.24260 7.573490 3.664574 8.628503 3.198038 -1.055013      4.863800 0.01 
1 1 1 -15 33 6  o 9.865108 3.192397  17.20323       10.03845 13.41227      172.8  28.72219       24.53990 14.88834       11.00098 11.40479 4.720049 9.268682 3.332858 2.136109       5.778131 0.03 
1 1 1 -15 33 7  o 8.278008 3.097082  10.98906       9.649806 10.27278      -34.5  14.33818       22.93682 10.26878       10.63698 9.717684 4.295345 8.204062 3.205490 1.513621       5.359586 0.02 
1 1 1 -15 33 8  o 11.72814 3.241040  25.04423       10.97314 3.667031      93.6   16.36439       23.78679 27.39073       12.36775 9.862659 4.366105 12.05397 3.479491 -2.191312      5.582986 0.01 
1 1 1 -15 33 9  o 7.928958 3.037245  9.880257       9.410282 5.652704      -172.1 33.22913       23.07361 5.221749       10.30637 11.67330 4.670154 7.127961 3.011714 4.545335       5.557045 0.01 
1 1 1 -15 33 10 f 10.23635 3.175368  19.34957       10.02390 5.677593      -57.9  29.69615       22.81454 16.87445       11.15864 11.07699 4.564471 9.509744 3.363456 1.567242       5.669853 0.01 
1 1 1 -15 33 11 o 7.757123 3.080240  9.346876       9.963454 5.801207      80.9   0.000000       0.000000 9.346876       9.963454 ?        ?        7.757123 3.080240 ?              ?        0.01 
1 1 1 -15 33 12 o 8.748185 3.787226  13.13314       17.03324 11.50274      -179.5 0.000000       0.000000 13.13314       17.03324 ?        ?        8.748185 3.787226 ?              ?        0.02 
1 1 1 -15 33 13 o 5.885554 2.669536  -0.5360008     9.501038 12.53061      8.3    0.000000       0.000000 -0.5360008     9.501038 ?        ?        5.885554 2.669536 ?              ?        0.02 
1 1 1 -15 33 14 o 7.744090 3.043830  10.30777       9.639345 5.612676      -148.7 0.000000       0.000000 10.30777       9.639345 ?        ?        7.744090 3.043830 ?              ?        0.01 
1 1 1 -15 33 15 o 6.133703 2.813050  -0.4930135     10.93140 1.915243      -173.1 0.000000       0.000000 -0.4930135     10.93140 ?        ?        6.133703 2.813050 ?              ?        0.00 
1 1 1 -15 34 1  o 5.739639 2.644078  -3.823942      9.807618 11.55700      -31.6  17.43383       23.74886 -8.194806      10.76880 10.10389 4.421494 5.536770 2.620807 4.567118       5.139867 0.01 
1 1 1 -15 34 2  o 7.877389 3.101189  9.056804       10.02008 11.60781      99.0   36.39927       24.61734 3.627258       10.96993 12.20539 4.843290 7.050145 3.045693 5.155250       5.721338 0.02 
1 1 1 -15 34 3  o 8.290957 3.167956  11.03712       10.22073 7.875408      -154.2 3.561628       23.81923 12.72415       11.31538 8.766824 4.067341 8.716280 3.332594 0.5054379E-01  5.258274 0.01 
1 1 1 -15 34 4  o 9.132215 4.161565  9.193392       23.42790 8.795742      21.1   9.193392       23.42790 0.000000       0.000000 9.132215 4.161565 ?        ?        ?              ?        0.02 
1 1 1 -15 34 5  o 6.836912 2.911154  4.205018       9.756321 11.24900      174.2  10.82047       23.90537 2.882904       10.68686 9.236286 4.206966 6.809287 2.973182 2.427000       5.151542 0.02 
1 1 1 -15 34 6  o 6.438082 2.914628  -0.4886996     11.26129 7.889606      6.8    0.000000       0.000000 -0.4886996     11.26129 ?        ?        6.438082 2.914628 ?              ?        0.01 
1 1 1 -15 34 7  o 6.546762 2.833415  3.090874       9.528736 5.875468      -73.7  19.86109       23.14515 -0.3316414     10.45595 9.861453 4.338604 6.246254 2.819967 3.615199       5.174524 0.01 
1 1 1 -15 34 8  o 13.65802 2.822267  32.62476       10.41318 12.19908      147.2  31.98781       24.45850 32.76577       11.50829 11.00277 4.643745 13.35666 3.137593 -2.353892      5.604361 0.04 
1 1 1 -15 34 9  o 6.532601 2.878481  2.467355       10.22446 7.499892      -116.3 0.000000       0.000000 2.467355       10.22446 ?        ?        6.532601 2.878481 ?              ?        0.01 
1 1 1 -15 34 10 o 7.627363 3.119731  8.932553       10.55671 3.516710      24.9   0.000000       0.000000 8.932553       10.55671 ?        ?        7.627363 3.119731 ?              ?        0.01 
1 1 1 -15 34 11 o 7.002908 2.966780  6.056857       10.04539 8.173792      78.5   0.000000       0.000000 6.056857       10.04539 ?        ?        7.002908 2.966780 ?              ?        0.01 
1 1 1 -14 0  1  o 253.1280 3.948668  8961.924       279.1022 2.904274      180.0  8961.924       279.1022 8961.924       279.1022 253.1280 3.948668 253.1280 3.948668 0.000000       0.000000 0.01 
1 1 1 -14 0  2  o 199.6469 3.235278  5574.295       180.3548 18.37247      180.0  5574.295       180.3548 5574.295       180.3548 199.6469 3.235278 199.6469 3.235278 0.000000       0.000000 0.06 
1 1 1 -14 0  3  o 248.8132 3.892938  8658.568       270.4718 29.21445      180.0  8658.568       270.4718 8658.568       270.4718 248.8132 3.892938 248.8132 3.892938 0.000000       0.000000 0.12 
1 1 1 -14 0  4  f 140.0956 3.552433  2748.087       138.8448 127.7549      0.0    2748.087       138.8448 2748.087       138.8448 140.0956 3.552433 140.0956 3.552433 0.000000       0.000000 0.30 
1 1 1 -14 0  5  o 159.6415 2.718849  3564.090       121.1874 136.7457      180.0  3564.090       121.1874 3564.090       121.1874 159.6415 2.718849 159.6415 2.718849 0.000000       0.000000 0.37 
1 1 1 -14 0  6  o 93.07177 1.990767  1211.903       51.71310 42.80487      0.0    1211.903       51.71310 1211.903       51.71310 93.07177 1.990767 93.07177 1.990767 0.000000       0.000000 0.07 
1 1 1 -14 0  7  o 275.1016 4.226199  10586.30       324.6555 77.52693      180.0  10586.30       324.6555 10586.30       324.6555 275.1016 4.226199 275.1016 4.226199 0.000000       0.000000 0.39 
1 1 1 -14 0  8  o 151.1935 3.679847  3200.691       155.2360 33.03673      0.0    3200.691       155.2360 3200.691       155.2360 151.1935 3.679847 151.1935 3.679847 0.000000       0.000000 0.10 
1 1 1 -14 0  9  o 278.0818 4.268740  10818.73       331.4763 5.205139      0.0    10818.73       331.4763 10818.73       331.4763 278.0818 4.268740 278.0818 4.268740 0.000000       0.000000 0.03 
1 1 1 -14 0  10 o 351.8130 5.289972  17326.61       519.7025 1.837583      0.0    17326.61       519.7025 17326.61       519.7025 351.8130 5.289972 351.8130 5.289972 0.000000       0.000000 0.02 
1 1 1 -14 0  11 o 146.1779 2.537111  2988.834       103.5469 112.7794      0.0    2988.834       103.5469 2988.834       103.5469 146.1779 2.537111 146.1779 2.537111 0.000000       0.000000 0.41 
1 1 1 -14 0  12 o 206.6261 3.301213  5973.389       190.4670 40.67465      0.0    5973.389       190.4670 5973.389       190.4670 206.6261 3.301213 206.6261 3.301213 0.000000       0.000000 0.23 
1 1 1 -14 0  13 o 139.6433 2.459232  2728.068       95.87971 3.104074      180.0  2728.068       95.87971 2728.068       95.87971 139.6433 2.459232 139.6433 2.459232 0.000000       0.000000 0.01 
1 1 1 -14 0  14 o 147.9095 2.555890  3061.059       105.5496 135.5730      180.0  3061.059       105.5496 3061.059       105.5496 147.9095 2.555890 147.9095 2.555890 0.000000       0.000000 0.57 
1 1 1 -14 0  15 o 143.9896 3.566739  2906.594       143.2883 18.10267      0.0    2906.594       143.2883 2906.594       143.2883 143.9896 3.566739 143.9896 3.566739 0.000000       0.000000 0.10 
1 1 1 -14 0  16 o 146.8799 2.075520  3017.620       85.13434 87.96976      0.0    3017.620       85.13434 3017.620       85.13434 146.8799 2.075520 146.8799 2.075520 0.000000       0.000000 0.50 
1 1 1 -14 0  17 o 28.07102 2.146931  112.0847       16.60558 45.95671      0.0    112.0847       16.60558 112.0847       16.60558 28.07102 2.146931 28.07102 2.146931 0.000000       0.000000 0.06 
1 1 1 -14 0  18 o 7.054140 3.290489  10.17912       7.221419 22.55873      0.0    10.17912       7.221419 10.17912       7.221419 7.054140 3.290489 7.054140 3.290489 0.000000       0.000000 0.01 
1 1 1 -14 0  19 o 122.6645 3.385605  2112.150       115.8290 33.63193      180.0  2112.150       115.8290 2112.150       115.8290 122.6645 3.385605 122.6645 3.385605 0.000000       0.000000 0.19 
1 1 1 -14 0  20 o 69.08649 1.541671  668.1549       29.72400 9.819329      180.0  668.1549       29.72400 668.1549       29.72400 69.08649 1.541671 69.08649 1.541671 0.000000       0.000000 0.03 
1 1 1 -14 0  21 o 27.95049 1.756344  110.5181       13.58983 34.70309      0.0    110.5181       13.58983 110.5181       13.58983 27.95049 1.756344 27.95049 1.756344 0.000000       0.000000 0.04 
1 1 1 -14 0  22 o 64.55992 1.652078  583.9289       29.75509 34.10042      180.0  583.9289       29.75509 583.9289       29.75509 64.55992 1.652078 64.55992 1.652078 0.000000       0.000000 0.10 
1 1 1 -14 0  23 o 141.2411 2.500156  2796.528       98.58978 37.47007      0.0    2796.528       98.58978 2796.528       98.58978 141.2411 2.500156 141.2411 2.500156 0.000000       0.000000 0.25 
1 1 1 -14 0  24 o 62.17643 2.547763  544.4612       44.08910 18.67669      0.0    544.4612       44.08910 544.4612       44.08910 62.17643 2.547763 62.17643 2.547763 0.000000       0.000000 0.06 
1 1 1 -14 0  25 o 6.142543 3.714907  5.094117       11.71625 8.313531      180.0  5.094117       11.71625 5.094117       11.71625 6.142543 3.714907 6.142543 3.714907 0.000000       0.000000 0.00 
1 1 1 -14 0  26 o 60.19930 1.843845  509.0854       30.94587 9.389725      180.0  509.0854       30.94587 509.0854       30.94587 60.19930 1.843845 60.19930 1.843845 0.000000       0.000000 0.03 
1 1 1 -14 0  27 o 30.85572 2.955848  137.9200       24.91052 58.73470      180.0  137.9200       24.91052 137.9200       24.91052 30.85572 2.955848 30.85572 2.955848 0.000000       0.000000 0.14 
1 1 1 -14 0  29 o 10.70012 4.592597  23.50701       14.05160 35.70667      0.0    23.50701       14.05160 23.50701       14.05160 10.70012 4.592597 10.70012 4.592597 0.000000       0.000000 0.04 
1 1 1 -14 0  30 o 12.15979 4.569841  28.90485       14.50667 20.24821      180.0  28.90485       14.50667 28.90485       14.50667 12.15979 4.569841 12.15979 4.569841 0.000000       0.000000 0.03 
1 1 1 -14 0  31 o 3.940891 2.803208  -17.52253      13.34105 10.53943      180.0  -17.52253      13.34105 -17.52253      13.34105 3.940891 2.803208 3.940891 2.803208 0.000000       0.000000 0.00 
1 1 1 -14 0  32 o 4.280052 2.990611  -11.58675      13.16262 14.16903      0.0    -11.58675      13.16262 -11.58675      13.16262 4.280052 2.990611 4.280052 2.990611 0.000000       0.000000 0.01 
1 1 1 -14 0  33 o 26.00450 2.564963  101.1367       18.18954 23.27791      180.0  101.1367       18.18954 101.1367       18.18954 26.00450 2.564963 26.00450 2.564963 0.000000       0.000000 0.08 
1 1 1 -14 0  34 o 7.896383 4.369367  14.99843       14.10298 1.978465      180.0  14.99843       14.10298 14.99843       14.10298 7.896383 4.369367 7.896383 4.369367 0.000000       0.000000 0.00 
1 1 1 -14 0  35 o 4.146451 2.911086  -11.04270      12.91183 8.861165      0.0    -11.04270      12.91183 -11.04270      12.91183 4.146451 2.911086 4.146451 2.911086 0.000000       0.000000 0.00 
1 1 1 -14 0  36 o 6.517281 3.975535  9.191444       13.66659 21.67869      180.0  9.191444       13.66659 9.191444       13.66659 6.517281 3.975535 6.517281 3.975535 0.000000       0.000000 0.02 
1 1 1 -14 0  37 o 5.941035 3.821113  5.324441       14.53848 28.57877      0.0    5.324441       14.53848 5.324441       14.53848 5.941035 3.821113 5.941035 3.821113 0.000000       0.000000 0.03 
1 1 1 -14 1  1  o 176.3801 2.944181  4348.421       145.0858 32.76014      9.9    4348.421       145.0858 0.000000       0.000000 176.3801 2.944181 ?        ?        ?              ?        0.10 
1 1 1 -14 1  2  o 403.3027 4.921607  22756.81       554.5605 24.26060      34.3   22821.18       681.0833 22630.18       955.2524 403.7159 6.038284 401.5643 8.514363 2.151642       10.43816 0.17 
1 1 1 -14 1  3  o 231.0872 2.574353  7462.934       166.2091 66.57975      140.2  7347.595       231.5419 7585.548       238.7335 229.2491 3.615023 232.9289 3.668421 -3.679779      5.150311 0.26 
1 1 1 -14 1  4  f 214.4344 2.413741  6425.761       144.6092 94.76776      -5.4   6468.721       206.0555 6384.067       202.9954 215.1110 3.428552 213.7001 3.399935 1.410904       4.828512 0.33 
1 1 1 -14 1  5  o 365.0730 4.472126  18641.54       456.1468 224.1547      42.4   18594.94       788.8636 18664.95       559.0913 364.1615 7.753486 365.1880 5.479682 -1.026520      9.494391 0.80 
1 1 1 -14 1  6  o 177.3028 2.069776  4392.724       102.5297 116.4871      -92.4  4453.688       146.9028 4334.822       143.1672 178.5032 2.945596 176.1062 2.909765 2.396957       4.140443 0.36 
1 1 1 -14 1  7  o 231.7302 2.963693  7506.106       191.8787 28.16336      -162.0 7474.644       330.9107 7522.043       235.5140 231.1020 5.125030 231.9400 3.634379 -0.8380280     6.282885 0.13 
1 1 1 -14 1  8  o 194.5030 2.220585  5286.891       120.6714 143.9444      86.2   5287.248       170.7302 5286.534       170.5803 194.4721 3.142260 194.4591 3.139711 0.1300049E-01  4.442025 0.50 
1 1 1 -14 1  9  o 95.17964 1.406167  1265.740       37.39312 108.5516      -20.6  1262.910       52.88937 1268.568       52.87434 95.06487 1.991304 95.27769 1.986291 -0.2128220     2.812587 0.22 
1 1 1 -14 1  10 o 130.6402 1.921649  2385.058       70.13937 29.68397      -21.5  2367.447       85.41325 2421.525       122.9062 130.1449 2.349024 131.5422 3.346960 -1.397369      4.089016 0.09 
1 1 1 -14 1  11 o 51.05011 1.222297  364.1265       17.43349 55.90372      -3.2   363.5371       24.76356 364.7056       24.54721 50.97437 1.741360 51.05713 1.723288 -0.8275223E-01 2.449909 0.08 
1 1 1 -14 1  12 o 161.8950 1.926105  3663.365       87.12127 67.77551      132.5  3642.480       122.5354 3684.713       123.8920 161.3901 2.717527 162.3221 2.731837 -0.9320068     3.853296 0.30 
1 1 1 -14 1  13 o 113.5179 1.530101  1800.903       48.52834 45.82045      -80.4  1814.664       68.89942 1787.357       68.36259 113.9271 2.164600 113.0667 2.164079 0.8604050      3.060838 0.15 
1 1 1 -14 1  14 o 229.8669 2.948884  7395.501       189.3847 56.05777      62.2   7298.975       228.9787 7604.505       336.9369 228.2562 3.590557 232.6263 5.184166 -4.370102      6.306161 0.39 
1 1 1 -14 1  15 o 237.6227 2.626260  7902.625       174.3558 62.00756      102.2  7911.840       246.9285 7893.463       246.2256 237.5370 3.720737 237.2625 3.714439 0.2745056      5.257466 0.51 
1 1 1 -14 1  16 o 231.2992 2.291225  7486.198       148.0651 49.65949      -166.3 7372.084       230.5666 7566.285       193.1567 229.2462 3.599841 232.3989 2.974849 -3.152710      4.669966 0.44 
1 1 1 -14 1  17 o 99.27879 1.412375  1377.854       39.17575 30.37375      -0.3   1372.630       55.21481 1383.151       55.59289 99.05528 1.995111 99.43375 2.001127 -0.3784714     2.825770 0.13 
1 1 1 -14 1  18 o 14.44864 2.019425  29.77562       7.929668 62.60079      -151.5 10.94079       24.25966 32.02869       8.390557 12.10894 4.807023 14.98977 2.057728 -2.880833      5.228931 0.04 
1 1 1 -14 1  19 o 70.88877 1.071698  702.3627       21.22564 10.86578      -80.2  713.5377       30.43525 691.7808       29.61666 71.43146 1.525024 70.33486 1.507144 1.096596       2.144103 0.04 
1 1 1 -14 1  20 o 56.80684 1.491597  451.6211       23.65304 59.93187      57.0   413.2702       25.88920 645.2944       58.17900 54.32372 1.707884 67.73203 3.082487 -13.40831      3.524003 0.15 
1 1 1 -14 1  21 o 82.63596 1.175962  954.7100       27.15020 76.56281      -148.3 995.5807       39.56647 918.3409       37.32396 84.35072 1.678911 81.01496 1.648966 3.335762       2.353260 0.27 
1 1 1 -14 1  22 o 44.63431 1.155286  278.7435       14.39474 33.77733      -63.1  268.6649       20.31553 288.9052       20.39921 43.78173 1.663855 45.40786 1.610497 -1.626133      2.315624 0.07 
1 1 1 -14 1  23 o 17.56161 2.009248  43.78533       9.681203 66.04006      78.1   51.79779       12.42329 31.39557       15.44846 19.06529 2.384272 14.63166 3.759181 4.433632       4.451539 0.06 
1 1 1 -14 1  24 o 31.26459 1.375015  137.0640       11.98140 75.56661      -157.2 134.6360       16.99694 139.4622       16.89205 30.92329 1.977683 31.48061 1.929836 -0.5573254     2.763241 0.11 
1 1 1 -14 1  25 o 85.67985 1.383742  1027.957       33.12413 28.13449      -129.1 1020.543       46.63800 1035.505       47.05397 85.26852 1.957674 85.89063 1.960829 -0.6221085     2.770801 0.14 
1 1 1 -14 1  26 o 78.64513 1.361167  866.6821       29.90847 15.75024      140.6  862.6644       42.11483 870.7700       42.48148 78.34269 1.924092 78.70794 1.931836 -0.3652496     2.726558 0.08 
1 1 1 -14 1  27 o 74.81965 1.926628  789.3375       40.24045 7.857028      -86.3  0.000000       0.000000 789.3375       40.24045 ?        ?        74.81965 1.926628 ?              ?        0.04 
1 1 1 -14 1  28 o 13.45355 2.976003  26.95524       10.88929 14.57810      16.1   21.75171       18.14258 29.88537       13.61425 12.52207 4.297477 14.08945 3.479433 -1.567388      5.529445 0.02 
1 1 1 -14 1  29 o 36.47698 1.672581  188.4162       17.00041 2.526829      36.6   181.5517       20.61603 203.0032       30.05277 35.67443 2.077400 37.37173 2.900966 -1.697292      3.568080 0.01 
1 1 1 -14 1  30 o 24.00437 1.782345  82.35295       11.86815 15.58900      -172.7 106.7581       17.08138 59.57586       16.50181 27.16751 2.271176 19.94106 3.059436 7.226460       3.810301 0.04 
1 1 1 -14 1  31 f 34.53200 1.545331  169.9768       14.87142 5.990868      -92.6  177.6609       21.19625 162.5273       20.87027 34.96403 2.180692 33.39465 2.250001 1.569386       3.133356 0.03 
1 1 1 -14 1  32 o 14.99235 2.689885  34.54855       10.85318 9.344887      80.5   35.08030       15.49148 34.03595       15.20981 14.53728 3.779534 14.33037 3.754542 0.2069159      5.327425 0.02 
1 1 1 -14 1  33 o 16.74269 2.477170  43.03362       11.23831 9.086465      -115.4 21.97605       15.86833 64.22459       15.91851 11.42355 4.013460 20.19702 2.904426 -8.773475      4.954144 0.02 
1 1 1 -14 1  34 o 8.176340 3.108954  9.435872       9.813121 18.45356      -19.6  4.761964       13.69839 14.36299       14.06455 7.989562 3.426884 9.601204 3.703999 -1.611642      5.046102 0.02 
1 1 1 -14 1  35 f 13.53429 3.470025  33.10256       13.18207 15.10245      81.2   35.52079       26.76777 32.32833       15.14597 12.34671 4.998240 12.96534 3.880034 -0.6186275     6.327486 0.03 
1 1 1 -14 1  36 o 19.37292 2.271783  59.57370       12.06293 9.374722      -123.6 81.80348       16.95131 36.76690       17.16990 22.06519 2.813612 13.16104 4.166541 8.904150       5.027571 0.03 
1 1 1 -14 1  37 o 12.32794 3.167849  28.02060       10.96924 4.829402      53.3   24.91218       15.11458 31.47970       15.94437 10.82576 3.904823 12.01355 4.029754 -1.187782      5.611289 0.01 
1 1 1 -14 2  1  o 194.4850 2.597028  5286.349       141.1151 51.66579      -13.9  5284.571       172.6828 5289.924       244.8362 194.4296 3.178893 194.4594 4.506464 -0.2973938E-01 5.514852 0.18 
1 1 1 -14 2  2  o 510.3326 5.338567  36450.33       761.1825 24.17022      -42.4  35850.56       1057.066 37096.27       1096.994 505.6601 7.482253 514.3316 7.633964 -8.671478      10.68932 0.22 
1 1 1 -14 2  3  o 205.9654 2.339196  5928.165       134.6082 59.20397      120.3  5937.988       190.8311 5918.436       189.9019 206.0999 3.314062 205.7607 3.303360 0.3391418      4.679231 0.21 
1 1 1 -14 2  4  o 209.8257 2.371296  6152.521       139.0130 91.70428      -67.9  6197.287       198.2520 6109.222       194.9770 210.5494 3.370177 209.0495 3.338285 1.499924       4.743652 0.32 
1 1 1 -14 2  5  o 296.0969 4.513038  12263.69       373.3478 33.72491      -98.1  0.000000       0.000000 12263.69       373.3478 ?        ?        296.0969 4.513038 ?              ?        0.18 
1 1 1 -14 2  6  o 222.1658 3.503569  6900.755       217.4697 42.84687      -46.9  0.000000       0.000000 6900.755       217.4697 ?        ?        222.1658 3.503569 ?              ?        0.18 
1 1 1 -14 2  7  o 123.4166 1.616109  2128.193       55.72567 108.3507      -38.9  2254.437       82.48058 2022.172       75.58600 127.0115 2.324329 120.2925 2.249013 6.719032       3.234280 0.26 
1 1 1 -14 2  8  o 180.5923 2.095379  4557.562       105.7237 128.6022      98.9   4610.417       151.3017 4507.130       147.7920 181.6035 2.982006 179.5593 2.945996 2.044205       4.191808 0.44 
1 1 1 -14 2  9  o 113.3702 1.532273  1795.859       48.53400 49.25728      161.5  1815.948       69.28673 1776.505       68.00608 113.9902 2.175564 112.7458 2.158920 1.244354       3.064965 0.13 
1 1 1 -14 2  10 o 182.5776 2.111418  4658.864       107.7042 123.6437      115.7  4682.086       153.0776 4636.098       151.5671 182.9886 2.994172 182.0885 2.979281 0.9000397      4.223882 0.48 
1 1 1 -14 2  11 o 62.58223 1.432810  547.2598       25.05246 15.45010      -56.9  543.8444       30.60167 554.2007       43.62458 62.35787 1.758235 62.91271 2.486786 -0.5548401     3.045569 0.03 
1 1 1 -14 2  12 o 218.0347 2.815186  6648.842       171.4919 125.3531      -119.7 6627.843       209.3624 6691.659       298.9593 217.6263 3.443313 218.4739 4.897808 -0.8475952     5.987063 0.62 
1 1 1 -14 2  13 o 46.82198 1.221380  306.5451       15.96395 56.98701      172.2  312.0560       22.47395 300.9325       22.68035 47.22011 1.706303 46.36729 1.753924 0.8528252      2.446982 0.08 
1 1 1 -14 2  14 o 50.95641 1.222677  362.8489       17.40691 97.92977      89.1   345.6372       24.25404 381.1310       24.99693 49.69362 1.749648 52.18759 1.716722 -2.493969      2.451205 0.18 
1 1 1 -14 2  15 o 113.6741 2.162980  1807.464       68.69494 14.99598      119.6  0.000000       0.000000 1807.464       68.69494 ?        ?        113.6741 2.162980 ?              ?        0.07 
1 1 1 -14 2  16 o 135.1797 1.520321  2554.643       57.41928 56.51385      -125.8 2523.519       90.54780 2575.577       74.25951 134.2770 2.413600 135.6988 1.958688 -1.421753      3.108364 0.31 
1 1 1 -14 2  17 o 133.5684 1.950060  2495.650       72.77168 35.33537      -87.4  0.000000       0.000000 2495.650       72.77168 ?        ?        133.5684 1.950060 ?              ?        0.20 
1 1 1 -14 2  18 o 93.02820 1.259943  1209.741       32.74736 100.3331      -155.9 1159.218       41.10703 1297.498       54.17635 91.04578 1.616015 96.29472 2.013708 -5.248940      2.581961 0.38 
1 1 1 -14 2  19 o 64.19979 1.049058  576.0588       18.81672 56.37738      26.4   582.4484       27.03508 570.0552       26.20599 64.53793 1.499346 63.84894 1.469049 0.6889954      2.099081 0.17 
1 1 1 -14 2  20 o 66.14101 1.078798  611.4820       19.93526 50.61722      -72.8  594.9054       28.04965 628.4011       28.33799 65.21805 1.539391 67.03032 1.513167 -1.812271      2.158564 0.15 
1 1 1 -14 2  21 o 131.7421 1.422845  2427.461       52.37128 44.12516      132.5  2442.572       74.86807 2412.981       73.28563 132.0696 2.029004 131.2720 1.998186 0.7975922      2.847737 0.25 
1 1 1 -14 2  22 o 130.9945 1.610904  2401.413       58.95677 51.57394      112.1  2444.469       76.21384 2337.255       93.03427 132.0874 2.065197 129.0517 2.580289 3.035721       3.304986 0.30 
1 1 1 -14 2  23 o 87.74947 1.303792  1077.176       31.96419 12.58333      -43.2  1118.684       48.35093 1044.952       42.60138 89.34769 1.936916 86.37592 1.765306 2.971771       2.620677 0.05 
1 1 1 -14 2  24 o 54.06320 1.264246  408.9503       19.09608 13.05674      -69.7  410.3244       26.80928 407.5352       27.20698 54.08348 1.776640 53.89495 1.809413 0.1885223      2.535828 0.04 
1 1 1 -14 2  25 o 65.69103 1.304442  604.1271       23.94098 29.40959      174.4  595.5187       33.38744 613.2380       34.34830 65.12701 1.836730 66.08493 1.862195 -0.9579239     2.615597 0.11 
1 1 1 -14 2  26 o 28.01656 2.210920  111.2287       17.16591 40.83909      14.0   0.000000       0.000000 111.2287       17.16591 ?        ?        28.01656 2.210920 ?              ?        0.07 
1 1 1 -14 2  27 o 6.562330 2.769437  0.7241853      8.698068 8.028943      44.3   9.377673       12.18528 -8.265770      12.41992 9.258739 3.476878 6.562809 3.005596 2.695930       4.595899 0.00 
1 1 1 -14 2  28 o 29.48719 1.530862  122.7005       12.56870 4.774627      24.9   122.0697       18.04902 123.2944       17.51277 29.24819 2.225443 29.41697 2.145569 -0.1687851     3.091289 0.01 
1 1 1 -14 2  29 o 27.35816 1.634589  106.0997       12.43717 12.59894      -94.0  111.4103       17.49409 100.6724       17.68510 27.85366 2.267611 26.41717 2.423096 1.436495       3.318653 0.03 
1 1 1 -14 2  30 o 43.18142 1.611656  264.6992       19.40963 12.21340      67.5   252.6360       23.81614 288.5587       33.49422 41.98540 2.036382 44.45321 2.709717 -2.467804      3.389604 0.06 
1 1 1 -14 2  31 o 27.23930 1.723593  106.4631       13.04995 7.620294      116.5  94.59090       17.94237 119.7974       19.01513 25.25936 2.578546 28.55416 2.405882 -3.294794      3.526637 0.03 
1 1 1 -14 2  32 o 9.170906 3.179123  12.36280       9.937581 15.29811      -107.3 15.93382       14.27948 9.008877       13.83862 10.38407 3.788255 9.044878 3.617381 1.339192       5.237969 0.02 
1 1 1 -14 2  33 o 10.22539 3.190621  16.94493       10.10418 25.91352      -10.0  21.35054       13.83427 11.90767       14.79278 11.26715 3.753172 9.484973 3.757425 1.782179       5.310795 0.04 
1 1 1 -14 2  34 o 4.978340 2.443265  -19.55558      11.65838 17.85374      107.1  -30.34545      25.68709 -16.75636      13.08354 7.457650 3.653167 5.588469 2.707988 1.869181       4.547398 0.01 
1 1 1 -14 2  35 o 8.041099 3.105846  9.457145       9.897389 12.89649      -98.6  8.543463       13.58145 10.49189       14.45323 8.340265 3.486382 8.744299 3.620980 -0.4040337     5.026565 0.02 
1 1 1 -14 2  36 o 6.162010 2.774678  -0.7579124     10.04702 10.65244      102.4  -8.864690      13.72055 8.614576       14.75282 6.187186 2.937313 8.298382 3.557781 -2.111196      4.613633 0.01 
1 1 1 -14 2  37 o 9.572658 3.434468  17.53852       11.67465 10.71571      -106.3 21.98830       14.64793 9.789225       19.33027 10.29546 3.822828 8.670836 3.880904 1.624621       5.447516 0.02 
1 1 1 -14 3  1  o 193.0048 2.574224  5206.298       138.8114 83.29813      120.4  5320.403       173.5176 5003.466       231.3445 195.0832 3.183558 189.1205 4.378342 5.962646       5.413402 0.29 
1 1 1 -14 3  2  o 450.5334 4.731758  28399.33       595.6077 73.13550      77.0   28245.31       837.6295 28556.85       847.0831 448.9653 6.677722 451.4265 6.716270 -2.461151      9.471022 0.52 
1 1 1 -14 3  3  o 332.3177 3.551332  15440.38       329.7278 33.24380      -94.7  15614.80       471.9185 15274.01       460.8882 334.0433 5.056540 330.3851 4.993031 3.658203       7.106261 0.20 
1 1 1 -14 3  4  o 213.2957 2.405080  6357.900       143.3252 93.95563      17.6   6270.838       200.5492 6448.785       204.9059 211.7898 3.389261 214.7725 3.414797 -2.982697      4.811229 0.35 
1 1 1 -14 3  5  o 214.8551 2.785635  6452.127       167.2171 154.9595      -38.1  6758.499       302.4514 6317.251       200.6768 219.7730 4.925727 212.5710 3.378954 7.202011       5.973283 0.53 
1 1 1 -14 3  6  f 350.6583 5.273212  17211.42       516.6188 187.5579      152.7  0.000000       0.000000 17211.42       516.6188 ?        ?        350.6583 5.273212 ?              ?        0.77 
1 1 1 -14 3  7  o 179.6318 2.413170  4509.651       121.1105 50.98651      -5.8   4728.467       220.0060 4414.512       145.0697 183.8490 4.283143 177.7081 2.921854 6.140869       5.184838 0.19 
1 1 1 -14 3  8  o 250.5501 2.750770  8775.055       192.5572 92.58346      -71.7  8906.741       276.6492 8651.306       268.1822 252.3391 3.924046 248.6996 3.859614 3.639420       5.504068 0.45 
1 1 1 -14 3  9  f 98.53506 1.430264  1356.589       39.37476 130.1048      145.9  1369.657       56.29693 1344.076       55.09127 98.99844 2.035380 98.07008 2.010645 0.9283676      2.861026 0.28 
1 1 1 -14 3  10 o 280.3270 3.033921  10988.89       237.6184 94.38438      -104.1 11056.35       338.1799 10923.11       333.9464 281.0405 4.306932 279.3457 4.278819 1.694824       6.071075 0.55 
1 1 1 -14 3  11 o 136.2013 1.974792  2592.771       75.14727 57.87899      -175.2 2575.030       91.44055 2629.684       131.8943 135.7175 2.411528 137.0528 3.447246 -1.335312      4.207014 0.21 
1 1 1 -14 3  12 o 149.7320 2.102260  3134.090       87.94513 48.62991      45.8   3094.623       106.6651 3217.878       155.4171 148.7609 2.566390 151.6127 3.669040 -2.851761      4.477523 0.21 
1 1 1 -14 3  13 o 73.61124 1.280202  757.1924       26.32894 34.98581      137.6  723.4648       36.29895 794.6369       38.24686 71.91918 1.807935 75.39736 1.815636 -3.478180      2.562258 0.08 
1 1 1 -14 3  14 o 127.9397 1.640267  2288.069       58.63146 30.37650      -23.3  2286.375       82.87732 2289.766       82.95755 127.8514 2.320168 127.9461 2.320695 -0.9473419E-01 3.281586 0.14 
1 1 1 -14 3  15 o 32.13151 1.110505  144.4493       9.954263 103.5427      5.8    150.9054       16.83826 140.9809       12.34182 32.79935 1.844911 31.72844 1.395673 1.070910       2.313352 0.14 
1 1 1 -14 3  16 o 113.5546 1.531825  1802.721       48.59872 43.11329      141.0  1991.838       105.8759 1752.238       54.70192 119.1668 3.182878 111.9402 1.749065 7.226616       3.631796 0.21 
1 1 1 -14 3  17 o 53.98455 1.104029  407.2996       16.65178 52.02018      -106.9 356.1414       26.69418 439.8871       21.30514 50.42291 1.898253 56.09615 1.359379 -5.673237      2.334796 0.12 
1 1 1 -14 3  18 o 61.43345 1.093307  527.4819       18.76541 63.55680      134.1  557.7821       29.59087 507.0992       24.26979 63.12963 1.679188 60.22369 1.442407 2.905945       2.213642 0.17 
1 1 1 -14 3  19 o 80.73415 1.302758  911.2542       29.38541 70.91975      -54.9  910.2189       41.34211 912.3112       41.77578 80.65687 1.834596 80.74833 1.851741 -0.9146118E-01 2.606662 0.26 
1 1 1 -14 3  20 o 47.95900 1.070595  321.5018       14.34518 40.49839      -24.7  323.7202       20.50777 319.3763       20.07351 48.08493 1.528448 47.76244 1.506153 0.3224907      2.145845 0.09 
1 1 1 -14 3  21 o 129.5243 1.659934  2347.509       60.06934 54.46575      63.0   2364.836       85.15739 2330.349       84.74586 129.8934 2.346520 128.9417 2.352416 0.9516907      3.322652 0.31 
1 1 1 -14 3  22 o 85.12942 1.213639  1013.430       28.86555 40.92185      -167.2 1007.372       40.83971 1019.477       40.80443 84.82965 1.723154 85.33904 1.711389 -0.5093842     2.428603 0.16 
1 1 1 -14 3  23 o 52.06621 1.640605  379.9417       23.83573 41.47110      19.8   376.4563       25.12332 411.3537       75.42219 51.81623 1.737862 53.44438 5.113386 -1.628143      5.400637 0.10 
1 1 1 -14 3  24 o 9.180567 2.941566  11.59614       8.537146 19.26554      127.8  18.81058       11.51196 2.780097       12.72579 11.44630 3.372112 8.243571 3.404154 3.202727       4.791597 0.01 
1 1 1 -14 3  25 o 13.00867 4.408869  22.66838       19.08500 25.66176      -167.0 0.000000       0.000000 22.66838       19.08500 ?        ?        13.00867 4.408869 ?              ?        0.02 
1 1 1 -14 3  26 o 100.3550 1.493510  1412.400       41.87531 5.948213      129.3  1392.964       58.56123 1432.738       59.90282 99.46986 2.107210 100.8732 2.125499 -1.403305      2.993005 0.04 
1 1 1 -14 3  27 o 33.35349 1.428119  156.4691       13.27731 30.24127      62.8   157.5714       18.66969 155.3411       18.88608 33.35986 2.012456 33.11343 2.051469 0.2464294      2.873761 0.08 
1 1 1 -14 3  28 f 30.00027 1.514609  126.9925       12.65404 9.405756      -174.9 129.7076       17.88665 124.2719       17.90440 30.17350 2.135539 29.51749 2.186575 0.6560116      3.056409 0.03 
1 1 1 -14 3  29 o 57.32627 1.351106  462.7122       21.63984 20.76860      -85.9  465.8545       30.22224 459.4064       30.99925 57.27567 1.891218 56.84592 1.954734 0.4297447      2.719870 0.12 
1 1 1 -14 3  30 o 44.88110 1.399943  284.9120       17.53287 12.85047      57.0   281.9131       24.48904 288.0659       25.11320 44.37080 1.980430 44.83696 2.009835 -0.4661598     2.821620 0.06 
1 1 1 -14 3  31 o 22.23839 2.156641  72.26643       13.23158 12.57441      -173.7 72.05162       16.41560 72.66485       22.35572 21.91776 2.740433 21.31029 3.898429 0.6074734      4.765262 0.04 
1 1 1 -14 3  32 o 5.208424 2.444868  -8.052048      9.023846 11.44462      2.3    0.7208416      12.21603 -18.58831      13.38758 7.367669 3.198345 5.697327 2.755578 1.670341       4.221685 0.01 
1 1 1 -14 3  33 o 7.552993 3.322591  0.6270000      13.57049 1.720847      -72.4  0.000000       0.000000 0.6270000      13.57049 ?        ?        7.552993 3.322591 ?              ?        0.00 
1 1 1 -14 3  34 o 14.76589 2.704066  35.07950       10.74450 23.09814      -160.1 55.02082       15.21705 15.25325       15.17308 18.22156 3.099965 9.809878 3.829737 8.411685       4.927135 0.05 
1 1 1 -14 3  35 o 9.935771 3.209549  17.32597       10.14939 19.68338      -7.1   47.02598       14.38905 -12.08157      14.31803 16.42733 3.250254 6.157702 2.944756 10.26963       4.385856 0.03 
1 1 1 -14 3  36 o 17.82353 2.485346  51.78963       12.04020 4.214166      172.3  62.47946       17.18442 41.48178       16.87462 18.45415 3.460043 14.15373 4.057735 4.300419       5.332646 0.01 
1 1 1 -14 4  1  o 292.8271 3.170163  11988.09       259.3604 116.5859      47.1   11937.44       365.4929 12039.47       368.1031 292.0918 4.478666 293.3361 4.491518 -1.244293      6.342884 0.55 
1 1 1 -14 4  2  o 183.1166 2.467775  4686.363       126.2537 126.9105      -148.0 4768.642       157.3212 4537.495       211.6140 184.6948 3.048749 180.1059 4.205384 4.588867       5.194240 0.41 
1 1 1 -14 4  3  o 144.4416 2.062334  2915.411       83.22656 62.82822      -72.3  2900.865       142.7208 2922.907       102.4491 144.0370 3.546520 144.6156 2.535607 -0.5785980     4.359714 0.17 
1 1 1 -14 4  4  o 149.1184 1.834004  3107.057       76.40862 55.41297      16.9   3140.191       109.5114 3075.626       106.6611 149.8925 2.614982 148.3447 2.573495 1.547806       3.668925 0.16 
1 1 1 -14 4  5  o 257.6448 2.820471  9278.545       203.0270 119.4489      165.0  9405.384       291.4310 9158.938       283.0016 259.3207 4.022423 255.9056 3.958205 3.415131       5.643339 0.52 
1 1 1 -14 4  6  o 171.6690 2.021512  4118.150       96.95694 50.65891      138.4  4122.206       137.9494 4114.191       136.3011 171.7257 2.875238 171.5599 2.843628 0.1658020      4.043911 0.18 
1 1 1 -14 4  7  o 220.7478 2.467137  6810.745       152.1600 20.01102      -28.3  6891.629       218.1370 6734.093       212.3532 221.9965 3.516999 219.4479 3.463510 2.548569       4.936110 0.09 
1 1 1 -14 4  8  o 33.96269 1.328408  161.4059       12.58073 11.13770      -63.2  209.3663       19.73097 128.5499       16.33106 38.66422 1.831745 30.26769 1.941423 8.396530       2.669160 0.01 
1 1 1 -14 4  9  o 216.3338 2.798081  6543.098       169.1203 47.67970      45.2   6613.360       296.5276 6509.224       205.8897 217.3112 4.883959 215.7300 3.415964 1.581223       5.960022 0.24 
1 1 1 -14 4  10 o 183.8181 2.457912  4723.580       126.2308 131.2364      -14.6  4760.993       155.7943 4652.078       215.3748 184.5105 3.022176 182.2924 4.228784 2.218033       5.197707 0.53 
1 1 1 -14 4  11 f 127.9320 1.643865  2287.198       58.75655 43.46463      -71.7  2288.344       83.16034 2286.056       83.02845 127.9398 2.326483 127.8759 2.323954 0.6388855E-01  3.288356 0.15 
1 1 1 -14 4  12 f 85.23244 1.342659  1015.133       31.97287 67.98927      152.7  987.2343       44.51248 1044.869       45.95494 84.04036 1.895759 86.45853 1.902451 -2.418175      2.685744 0.17 
1 1 1 -14 4  13 o 82.09105 1.325815  941.7368       30.40812 21.76121      7.0    917.9856       42.27634 967.1954       43.76969 81.03483 1.867303 83.17795 1.883451 -2.143120      2.652209 0.06 
1 1 1 -14 4  14 o 60.07852 2.500152  505.8848       41.87418 131.2269      24.0   505.8848       41.87418 0.000000       0.000000 60.07852 2.500152 ?        ?        ?              ?        0.29 
1 1 1 -14 4  15 o 71.46784 1.123169  713.7835       22.42676 24.59427      151.5  673.9184       35.03955 741.4467       29.18858 69.39902 1.808692 72.83089 1.434454 -3.431862      2.308468 0.07 
1 1 1 -14 4  16 o 117.9361 1.402515  1944.303       46.21309 55.51051      75.2   2036.950       76.29305 1890.609       58.08079 120.6487 2.263349 116.2720 1.787914 4.376724       2.884335 0.27 
1 1 1 -14 4  17 o 86.92525 1.102699  1056.019       26.78019 24.47940      -132.9 1079.611       38.53919 1033.991       37.24002 87.87019 1.569821 85.99462 1.549986 1.875572       2.206081 0.09 
1 1 1 -14 4  18 o 74.56909 1.062549  777.1553       22.13698 12.59298      171.0  773.7191       31.66039 780.4421       30.96407 74.38513 1.523419 74.70953 1.483444 -0.3243942     2.126361 0.04 
1 1 1 -14 4  19 o 99.33835 1.286197  1379.619       35.69728 69.69294      26.7   1435.292       56.89701 1343.478       45.84240 101.2649 2.011035 98.00158 1.674262 3.263336       2.616757 0.32 
1 1 1 -14 4  20 o 18.35700 1.548266  47.46906       7.866730 32.87526      -168.7 49.56817       10.69039 44.98992       11.61787 18.70051 2.081337 17.75860 2.403187 0.9419136      3.179194 0.03 
1 1 1 -14 4  21 o 165.5527 1.646331  3835.185       76.14906 41.18101      73.2   3907.658       110.2661 3769.108       105.2883 166.9603 2.363840 163.9894 2.298019 2.970978       3.296761 0.30 
1 1 1 -14 4  22 o 28.68864 1.299319  115.3511       10.38743 64.13014      -7.2   92.28723       14.24580 141.5343       15.17861 25.58711 2.008856 31.75000 1.717502 -6.162888      2.642975 0.09 
1 1 1 -14 4  23 o 29.07677 1.376968  118.5681       11.15437 51.49072      -165.6 109.7902       15.61752 127.7083       15.93665 27.91236 2.016237 30.12798 1.903009 -2.215622      2.772481 0.07 
1 1 1 -14 4  25 o 34.33627 1.406155  165.4114       13.46100 22.66911      100.6  171.5196       18.69016 158.8281       19.40331 34.90089 1.924197 33.55783 2.079748 1.343060       2.833353 0.05 
1 1 1 -14 4  26 o 43.84282 1.338196  269.6541       16.37270 14.85897      -176.9 284.6900       23.16518 254.6459       23.14381 44.96519 1.847885 42.50197 1.954244 2.463219       2.689563 0.04 
1 1 1 -14 4  27 o 49.96516 1.528672  351.1767       21.31479 13.25663      21.4   354.2531       36.25630 349.5519       26.34906 49.85577 2.612009 49.75620 1.898913 0.9957504E-01  3.229313 0.05 
1 1 1 -14 4  28 o 5.672951 2.560861  -4.288873      8.620052 5.231106      -170.0 0.8365367      12.27291 -9.279045      12.10991 7.693547 3.270112 6.316016 2.919736 1.377531       4.383890 0.00 
1 1 1 -14 4  29 o 21.16102 1.837280  63.95446       10.75478 28.12371      -72.5  51.42694       14.76809 78.10051       15.69314 18.63160 2.933951 23.21384 2.456891 -4.582243      3.826798 0.06 
1 1 1 -14 4  30 o 39.42500 1.638100  221.0663       18.00428 13.80334      144.4  265.0691       30.30425 197.0611       22.38284 42.64708 2.555050 36.96669 2.176810 5.680393       3.356603 0.06 
1 1 1 -14 4  31 o 23.68952 1.835266  81.04435       12.05225 15.35535      169.0  80.28193       16.53305 81.90898       17.60645 23.20837 2.594064 23.35609 2.750813 -0.1477165     3.781024 0.05 
1 1 1 -14 4  32 o 8.204905 3.691354  -2.944788      17.73838 15.73862      -14.1  0.000000       0.000000 -2.944788      17.73838 ?        ?        8.204905 3.691354 ?              ?        0.01 
1 1 1 -14 4  33 o 6.591630 2.845797  1.106353       9.565196 13.38491      174.5  15.69949       13.37467 -14.17216      13.68514 10.00607 3.663760 6.032800 2.883369 3.973269       4.662291 0.01 
1 1 1 -14 4  34 o 23.35398 1.945727  81.83348       12.58038 5.061610      -35.6  118.5491       17.94675 46.36267       17.63989 27.72473 2.338691 15.81626 3.992208 11.90847       4.626792 0.02 
1 1 1 -14 4  35 o 8.472611 2.841205  11.84928       7.926074 8.111788      150.3  14.30851       9.563354 6.453969       14.16508 9.148355 3.120638 8.072603 3.473951 1.075752       4.669766 0.01 
1 1 1 -14 4  36 o 8.108164 3.142419  10.46503       10.15748 10.39539      37.2   -3.733991      13.98394 26.32381       14.77867 6.687702 3.107436 11.31409 3.878797 -4.626393      4.970032 0.01 
1 1 1 -14 5  1  o 265.5450 2.907526  9857.717       215.7112 90.37838      44.7   9976.946       308.9500 9744.307       301.3165 267.0452 4.140880 263.9185 4.086413 3.126678       5.817702 0.44 
1 1 1 -14 5  2  o 90.77287 1.617186  1151.297       41.01351 124.3870      -65.1  1167.412       70.23817 1142.960       50.52101 91.34557 2.755317 90.43842 1.999439 0.9071503      3.404340 0.22 
1 1 1 -14 5  3  o 293.7919 3.176318  12067.47       260.7202 48.78780      92.8   12430.46       380.0078 11744.64       358.3709 298.0480 4.563473 289.7237 4.427289 8.324310       6.358159 0.28 
1 1 1 -14 5  4  o 149.3409 2.127890  3116.715       88.78484 104.4504      -78.0  3093.054       108.5981 3164.406       154.1802 148.7591 2.612929 150.4249 3.668580 -1.665787      4.503985 0.30 
1 1 1 -14 5  5  o 416.1371 4.383188  24229.34       509.6093 98.35159      -127.2 24551.32       731.1723 23925.17       710.6581 418.5504 6.252607 413.1989 6.155888 5.351471       8.774398 0.64 
1 1 1 -14 5  6  o 237.7390 2.629611  7900.256       174.6637 127.8385      39.7   7964.019       249.4639 7838.940       244.6307 238.6234 3.741828 236.7454 3.698440 1.877975       5.261153 0.54 
1 1 1 -14 5  7  o 74.58614 1.303929  777.2592       27.17208 50.94901      -152.4 786.9075       39.58543 768.6629       37.36489 75.01733 1.890205 74.16720 1.803188 0.8501282      2.612348 0.08 
1 1 1 -14 5  8  o 156.8841 2.186737  3439.936       95.84875 123.7499      18.9   3422.250       117.1817 3475.690       166.6095 156.4612 2.680665 157.6209 3.783339 -1.159714      4.636768 0.41 
1 1 1 -14 5  9  f 30.16042 1.913859  127.6379       16.04399 11.46903      131.2  0.000000       0.000000 127.6379       16.04399 ?        ?        30.16042 1.913859 ?              ?        0.01 
1 1 1 -14 5  10 o 205.6892 2.685528  5915.803       154.3306 36.33219      77.3   6017.528       272.1923 5867.606       187.3571 207.2483 4.700823 204.8025 3.274342 2.445801       5.728792 0.20 
1 1 1 -14 5  11 o 59.37260 1.237303  492.5558       20.52452 82.86391      19.6   481.6612       29.05675 503.4047       28.99547 58.67820 1.774429 59.99115 1.731757 -1.312946      2.479432 0.14 
1 1 1 -14 5  12 o 327.1193 3.496142  14982.21       319.5258 69.02799      -39.5  15056.66       454.1805 14909.26       449.6096 327.5553 4.962872 325.9558 4.937034 1.599518       7.000314 0.56 
1 1 1 -14 5  13 o 113.4509 1.770323  1799.293       56.11404 42.35260      28.7   1858.158       99.43650 1771.788       67.97122 115.1676 3.093128 112.5611 2.161354 2.606529       3.773446 0.17 
1 1 1 -14 5  14 o 113.2602 1.363333  1792.890       43.14097 21.31183      53.3   1825.127       69.39539 1772.584       55.07734 114.2296 2.174409 112.5986 1.750770 1.630966       2.791640 0.10 
1 1 1 -14 5  15 o 89.70108 2.723334  1127.690       68.17200 28.43071      130.5  0.000000       0.000000 1127.690       68.17200 ?        ?        89.70108 2.723334 ?              ?        0.11 
1 1 1 -14 5  16 o 96.28208 1.419179  1295.918       38.17626 48.85560      -28.6  1244.329       53.48222 1349.512       54.51125 94.31147 2.029710 98.21968 1.986446 -3.908211      2.840016 0.20 
1 1 1 -14 5  17 o 131.9150 1.369854  2432.699       50.48698 10.61717      22.7   2488.128       72.89770 2381.604       69.98981 133.3585 1.956511 130.4761 1.919963 2.882339       2.741203 0.06 
1 1 1 -14 5  18 o 69.57529 1.055250  676.5552       20.51262 60.74643      155.6  677.2277       29.55746 675.9303       28.49041 69.59159 1.520196 69.52734 1.466669 0.6425476E-01  2.112372 0.20 
1 1 1 -14 5  19 o 56.41846 1.133513  444.9363       17.86729 30.37911      -33.4  449.4513       23.85996 439.1722       26.95928 56.67020 1.508309 56.00211 1.725088 0.6680908      2.291490 0.08 
1 1 1 -14 5  20 o 155.0725 1.725368  3364.892       74.75278 56.66752      143.9  3563.711       101.6897 3131.137       110.2627 159.4890 2.282104 149.4229 2.641196 10.06610       3.490546 0.37 
1 1 1 -14 5  21 o 126.6931 1.488298  2245.455       52.68098 69.10515      -94.3  2394.368       85.59022 2154.634       66.84259 130.6893 2.344085 124.0446 1.928699 6.644630       3.035559 0.38 
1 1 1 -14 5  22 o 144.6797 1.636345  2930.049       66.14442 50.98014      153.2  2940.701       102.2484 2922.383       86.73818 144.7396 2.528473 144.3843 2.150203 0.3552856      3.319118 0.34 
1 1 1 -14 5  23 o 87.34491 1.774237  1068.837       43.29723 90.05219      -29.9  0.000000       0.000000 1068.837       43.29723 ?        ?        87.34491 1.774237 ?              ?        0.36 
1 1 1 -14 5  24 o 54.10100 1.278684  409.6138       19.32766 11.63997      28.9   427.0142       27.15650 391.7524       27.51388 55.16538 1.764230 52.82185 1.867287 2.343525       2.568904 0.03 
1 1 1 -14 5  25 o 29.18585 2.051352  120.2859       16.62067 55.00231      101.8  120.2859       16.62067 0.000000       0.000000 29.18585 2.051352 ?        ?        ?              ?        0.09 
1 1 1 -14 5  26 o 35.50050 1.391619  176.9889       13.77601 22.09122      -81.8  169.5078       18.82214 185.6200       20.21701 34.65178 1.952056 36.25629 2.003617 -1.604519      2.797321 0.05 
1 1 1 -14 5  27 o 40.16189 1.362259  226.7188       15.26355 22.17373      -78.6  248.1868       21.63576 205.4476       21.53642 41.91517 1.852097 38.08397 2.031396 3.831207       2.748970 0.07 
1 1 1 -14 5  28 o 37.04623 1.655767  193.9708       17.09446 18.75301      77.9   225.5379       30.25541 179.1682       20.71836 39.56065 2.754546 35.47569 2.099716 4.084965       3.463572 0.06 
1 1 1 -14 5  29 o 21.59019 1.856009  66.63177       11.08706 26.07873      -147.8 76.92162       15.79324 56.63318       15.56812 23.00854 2.496785 19.55154 2.941006 3.456997       3.857908 0.06 
1 1 1 -14 5  30 f 12.30318 2.944042  23.14634       9.984354 1.738752      163.2  18.77104       13.77462 27.98975       14.49275 11.23517 3.745134 13.34807 3.738277 -2.112906      5.291573 0.00 
1 1 1 -14 5  31 o 11.60369 3.906752  21.03957       14.98499 4.982360      -131.5 0.000000       0.000000 21.03957       14.98499 ?        ?        11.60369 3.906752 ?              ?        0.01 
1 1 1 -14 5  32 o 9.800114 3.143836  14.98837       9.749464 17.33316      -58.4  21.98482       13.43573 7.207263       14.16913 11.57812 3.688139 8.753696 3.601088 2.824427       5.154629 0.02 
1 1 1 -14 5  33 o 19.03479 2.499522  55.94089       12.97190 14.96755      123.2  60.31917       16.02177 47.60932       22.10149 19.33645 3.067999 15.67943 4.685799 3.657022       5.600833 0.04 
1 1 1 -14 5  34 f 13.25054 2.253658  27.36113       8.044758 5.087788      161.2  38.36358       9.486644 -0.8076412     15.17930 15.75937 2.215683 7.516474 3.395174 8.242897       4.054190 0.01 
1 1 1 -14 5  35 o 7.174181 2.797584  6.923280       8.089149 11.32000      -104.0 15.06726       9.774837 -10.77318      14.40902 9.321307 3.155295 6.256868 2.981641 3.064439       4.341206 0.01 
1 1 1 -14 5  36 o 7.093697 2.826487  6.813893       8.417417 7.425752      107.5  10.12662       10.35419 0.3579098      14.45456 8.029847 3.155120 7.175585 3.269503 0.8542619      4.543614 0.01 
1 1 1 -14 6  1  o 170.8985 2.339819  4082.157       111.7201 59.85883      -113.0 4327.425       201.4449 3973.210       134.2593 175.8601 4.099946 168.5806 2.850532 7.279495       4.993505 0.22 
1 1 1 -14 6  2  o 528.3320 5.524495  39104.70       815.4742 103.8577      112.8  39846.76       1177.118 38419.91       1130.786 532.5276 7.911648 522.9717 7.739119 9.555908       11.06744 0.75 
1 1 1 -14 6  3  o 191.8723 2.214473  5145.161       118.7117 77.94745      -19.8  5322.251       173.5526 4989.457       162.7362 195.0999 3.183928 188.9072 3.083365 6.192734       4.432216 0.30 
1 1 1 -14 6  4  o 69.91634 1.321101  682.9786       25.80628 114.0851      -110.2 745.4076       38.99581 634.3358       34.42186 73.01050 1.913358 67.35079 1.830981 5.659706       2.648288 0.17 
1 1 1 -14 6  5  o 161.9121 2.247594  3663.898       101.6736 67.07253      78.2   3814.854       129.2051 3418.399       164.7709 165.1925 2.799488 156.3269 3.772559 8.865601       4.697801 0.23 
1 1 1 -14 6  6  o 146.6216 1.808260  3004.105       74.07467 33.60483      132.1  3115.653       108.5916 2907.029       101.3026 149.2935 2.603421 144.2118 2.514254 5.081757       3.619292 0.11 
1 1 1 -14 6  7  o 192.5892 2.556416  5184.893       137.5543 114.8058      -104.2 5280.352       171.5509 5013.015       230.1953 194.3191 3.159851 189.2480 4.353658 5.071136       5.379498 0.47 
1 1 1 -14 6  8  o 109.1217 1.511961  1663.860       46.09593 164.9233      59.1   1668.038       65.98625 1659.879       64.42091 109.2437 2.161953 108.9774 2.115824 0.2662888      3.025021 0.41 
1 1 1 -14 6  9  o 92.22668 1.397871  1188.509       36.01925 71.57455      -64.9  1192.715       51.70481 1184.543       50.20606 92.37758 2.003335 92.06175 1.951938 0.3158264      2.797036 0.17 
1 1 1 -14 6  10 o 98.15837 2.008726  1346.772       55.08824 112.9724      -64.5  0.000000       0.000000 1346.772       55.08824 ?        ?        98.15837 2.008726 ?              ?        0.30 
1 1 1 -14 6  11 o 52.52463 1.429674  385.8169       20.96075 69.36101      -170.4 356.9267       36.28213 400.2895       25.67970 50.45256 2.582534 53.48864 1.720612 -3.036072      3.103222 0.11 
1 1 1 -14 6  12 o 161.0182 2.222648  3625.524       99.98994 94.13591      107.1  3966.489       186.8342 3488.668       118.3680 168.2323 3.974992 157.9133 2.682902 10.31898       4.795677 0.43 
1 1 1 -14 6  13 o 146.3398 2.539445  2996.384       103.8274 21.56552      25.0   0.000000       0.000000 2996.384       103.8274 ?        ?        146.3398 2.539445 ?              ?        0.12 
1 1 1 -14 6  14 o 74.39345 1.142908  773.4202       23.75509 25.34598      -57.5  728.3976       37.11146 804.6722       30.91941 72.15027 1.842531 75.87251 1.458599 -3.722244      2.349985 0.08 
1 1 1 -14 6  15 o 221.1495 2.210956  6843.086       136.6083 8.281873      -134.4 6766.072       214.4220 6895.703       177.2335 219.6371 3.494240 221.8782 2.859042 -2.241028      4.514846 0.08 
1 1 1 -14 6  16 o 143.1444 2.054518  2866.773       82.16658 57.10781      -28.7  2880.051       101.5935 2841.663       139.7118 143.4182 2.535426 142.3071 3.513953 1.111191       4.333157 0.34 
1 1 1 -14 6  17 o 62.16801 1.277489  540.2629       22.18886 45.34260      115.7  556.9567       32.92302 526.3694       30.03504 63.06948 1.870466 61.32026 1.754932 1.749214       2.564845 0.13 
1 1 1 -14 6  18 o 154.2524 1.680508  3328.137       72.42413 28.75697      137.0  3410.065       95.75208 3218.602       110.7161 156.0687 2.195946 151.5549 2.614749 4.513809       3.414541 0.21 
1 1 1 -14 6  19 f 149.0910 1.654800  3109.493       68.92994 4.581582      167.9  3098.675       89.32025 3125.421       108.3862 148.7603 2.149077 149.3201 2.598034 -0.5597382     3.371693 0.03 
1 1 1 -14 6  20 o 108.9973 1.277494  1661.207       38.90321 30.77203      -123.1 1746.353       57.94241 1591.318       52.49496 111.6969 1.856712 106.6342 1.762017 5.062660       2.559704 0.15 
1 1 1 -14 6  21 o 174.5150 1.868876  4264.423       91.12218 55.59641      -36.1  4444.367       123.2668 4047.615       135.3053 178.0014 2.478631 169.7578 2.852820 8.243668       3.779179 0.41 
1 1 1 -14 6  22 f 162.7596 2.318669  3716.512       105.4378 16.18527      -146.7 0.000000       0.000000 3716.512       105.4378 ?        ?        162.7596 2.318669 ?              ?        0.13 
1 1 1 -14 6  23 o 77.85376 1.275210  848.0336       27.73782 1.750462      16.9   902.3256       41.59633 804.5609       37.22163 80.23786 1.855517 75.77917 1.758064 4.458687       2.556117 0.01 
1 1 1 -14 6  24 o 52.85414 1.278633  390.9966       18.88147 35.22605      162.6  380.9850       25.92161 402.3124       27.55834 52.09568 1.783571 53.52652 1.845540 -1.430840      2.566543 0.11 
1 1 1 -14 6  25 o 74.23956 1.341799  772.0428       27.83131 44.77131      5.4    765.3315       38.59516 779.3132       40.17094 73.79705 1.873416 74.45430 1.932764 -0.6572495     2.691703 0.20 
1 1 1 -14 6  26 o 64.78449 1.834477  590.9090       33.17086 7.075269      93.6   590.9090       33.17086 0.000000       0.000000 64.78449 1.834477 ?        ?        ?              ?        0.03 
1 1 1 -14 6  27 o 58.68927 1.311147  483.5531       21.49913 29.49947      -120.7 519.8024       30.55160 447.9943       30.25923 60.68998 1.803800 56.29775 1.926621 4.392227       2.639236 0.15 
1 1 1 -14 6  28 o 22.29726 1.758898  70.68005       10.86861 11.37836      -35.8  66.41579       14.87707 75.56104       15.91659 21.40858 2.536469 22.85283 2.535485 -1.444252      3.586413 0.02 
1 1 1 -14 6  29 o 11.04617 2.960895  18.40108       9.323341 25.21173      164.0  22.52587       13.05032 14.10125       13.32434 12.17762 3.591098 10.28470 3.671515 1.892928       5.135757 0.03 
1 1 1 -14 6  30 o 20.38642 2.909871  62.37755       16.10416 11.03380      -7.9   0.000000       0.000000 62.37755       16.10416 ?        ?        20.38642 2.909871 ?              ?        0.03 
1 1 1 -14 6  31 o 14.74809 2.577055  33.02397       10.23237 29.54204      66.9   28.83435       13.66931 38.36379       15.43201 13.34296 3.588982 15.38061 3.646918 -2.037654      5.116718 0.06 
1 1 1 -14 6  32 o 18.94677 1.567070  51.93657       8.221221 12.77086      -137.6 57.20043       9.559173 36.98127       16.11261 19.80982 1.744963 14.73336 3.866415 5.076467       4.241940 0.03 
1 1 1 -14 6  33 o 10.33742 2.401666  16.81277       6.803673 11.19667      -112.0 20.37330       7.649561 3.331714       14.88473 11.36612 2.478851 8.105668 3.524476 3.260453       4.308901 0.02 
1 1 1 -14 6  34 o 25.64838 2.500367  103.4729       17.69016 14.90123      33.0   103.4729       17.69016 0.000000       0.000000 25.64838 2.500367 ?        ?        ?              ?        0.06 
1 1 1 -14 6  35 o 13.86681 2.453302  31.12902       9.157011 3.784568      129.5  44.04479       11.36530 7.231946       15.45943 16.45157 2.555549 8.295116 3.599480 8.156452       4.414418 0.01 
1 1 1 -14 6  36 o 12.20555 2.738342  25.64745       9.107741 9.296957      14.1   34.03189       11.39022 10.78201       15.16645 13.82913 3.031764 8.520952 3.628978 5.308174       4.728750 0.02 
1 1 1 -14 7  1  o 182.8607 2.486670  4674.376       127.0426 48.55987      -19.4  4927.078       233.1968 4567.722       151.4983 187.5951 4.449286 180.7340 3.000248 6.861145       5.366342 0.20 
1 1 1 -14 7  2  o 259.6082 2.851623  9423.102       206.8337 130.3594      -117.1 9409.001       292.6643 9437.172       292.3500 259.3008 4.039755 259.6899 4.029372 -0.3890381     5.705739 0.61 
1 1 1 -14 7  3  o 135.4944 1.733909  2565.428       65.63850 18.77068      -85.6  2590.343       94.20088 2541.915       91.51127 136.1286 2.476822 134.8517 2.428886 1.276855       3.469025 0.06 
1 1 1 -14 7  4  o 37.23117 1.372980  193.9408       14.25730 71.06549      158.0  195.4395       21.73595 192.8091       18.88834 37.33680 2.092046 37.09982 1.827891 0.2369766      2.778100 0.06 
1 1 1 -14 7  5  o 216.2274 2.432233  6535.458       146.9355 63.01327      41.0   6681.788       212.8209 6402.171       203.1150 218.5621 3.485207 213.9469 3.398014 4.615189       4.867562 0.31 
1 1 1 -14 7  6  o 287.2076 4.408262  11548.17       353.7318 22.13865      -28.6  11548.17       353.7318 0.000000       0.000000 287.2076 4.408262 ?        ?        ?              ?        0.15 
1 1 1 -14 7  7  o 126.4308 1.645220  2233.710       58.11491 41.42599      -151.2 2306.908       84.99306 2169.439       79.64149 128.4634 2.368063 124.5798 2.288131 3.883575       3.292911 0.13 
1 1 1 -14 7  8  o 133.3670 1.698475  2485.656       63.28756 57.62770      -104.5 2624.161       93.99187 2370.780       85.59985 137.0042 2.455531 130.2262 2.352685 6.778046       3.400700 0.20 
1 1 1 -14 7  9  o 141.9805 1.764628  2817.324       69.99913 109.1481      174.7  2873.154       101.0289 2765.777       97.07677 143.3462 2.522602 140.6447 2.470478 2.701416       3.530833 0.40 
1 1 1 -14 7  10 o 112.0585 1.528480  1754.854       47.85368 48.03554      -120.0 1758.083       68.21188 1751.725       67.15125 112.1389 2.177173 111.9371 2.147183 0.2017441      3.057855 0.15 
1 1 1 -14 7  11 o 81.72769 1.528681  933.5092       34.90575 19.39541      124.8  894.3219       59.58077 953.9882       43.07145 79.91174 2.672367 82.60999 1.866148 -2.698257      3.259456 0.05 
1 1 1 -14 7  12 o 50.42534 1.232780  355.3300       17.36782 20.24071      78.5   367.0520       25.01612 344.4225       24.13137 51.21128 1.750986 49.60602 1.743865 1.605255       2.471238 0.04 
1 1 1 -14 7  13 o 150.3567 1.824306  3160.975       76.63576 53.35738      12.3   3076.559       150.2834 3190.641       89.08968 148.1364 3.631103 151.0374 2.111214 -2.900970      4.200254 0.31 
1 1 1 -14 7  14 o 91.69614 1.233813  1175.141       31.60904 49.31936      -93.2  1170.737       50.65921 1177.949       40.44866 91.48971 1.981871 91.79176 1.577211 -0.3020477     2.532865 0.19 
1 1 1 -14 7  15 o 93.33538 1.247310  1217.604       32.52606 38.14870      39.7   1315.911       54.78103 1164.077       40.42252 96.98788 2.021631 91.24573 1.585623 5.742149       2.569279 0.15 
1 1 1 -14 7  16 o 104.2420 1.315572  1518.985       38.31496 52.58400      -151.1 1528.427       61.91814 1513.126       48.77478 104.5103 2.120547 104.0193 1.678305 0.4910889      2.704334 0.23 
1 1 1 -14 7  17 o 125.7777 2.381921  2215.345       83.70316 52.85591      -123.4 2215.345       83.70316 0.000000       0.000000 125.7777 2.381921 ?        ?        ?              ?        0.29 
1 1 1 -14 7  18 o 133.5266 1.530556  2493.456       57.09888 70.32931      73.5   2487.736       74.28799 2501.714       89.25729 133.3213 1.994381 133.6400 2.390542 -0.3187103     3.113238 0.42 
1 1 1 -14 7  19 o 48.75280 1.072449  332.2361       14.60787 32.53131      142.6  305.4078       21.53613 355.0977       19.88037 46.69409 1.653411 50.37107 1.414042 -3.676979      2.175611 0.07 
1 1 1 -14 7  20 o 58.59844 1.177741  480.0883       19.28175 51.71008      -135.5 483.1490       26.10994 476.4169       28.59641 58.74285 1.592358 58.31736 1.757108 0.4254951      2.371294 0.14 
1 1 1 -14 7  21 o 69.54250 1.277140  676.3692       24.81416 19.32821      88.4   689.9346       42.19545 669.1976       30.68002 70.12863 2.156133 69.15100 1.587985 0.9776306      2.677799 0.06 
1 1 1 -14 7  22 o 84.65756 1.263161  1002.533       29.87689 37.66444      115.0  1079.559       46.33022 947.6976       39.09084 87.77636 1.889192 82.26466 1.700791 5.511703       2.541994 0.15 
1 1 1 -14 7  23 o 83.38163 1.289854  972.8363       30.04843 35.34252      -103.9 1050.716       45.79076 913.9379       39.82156 86.57238 1.893161 80.75996 1.764864 5.812416       2.588205 0.15 
1 1 1 -14 7  24 o 21.28848 1.741234  63.97102       10.26609 13.09035      131.1  66.87788       13.55152 60.05592       15.72706 21.69391 2.269368 20.44365 2.829205 1.250263       3.626904 0.02 
1 1 1 -14 7  25 o 54.97088 1.290435  423.2932       19.81891 39.64335      6.4    440.5320       27.52818 404.7425       28.55643 55.98534 1.762112 53.63208 1.908805 2.353260       2.597802 0.13 
1 1 1 -14 7  26 o 44.66271 1.327256  280.0322       16.54354 24.81236      85.8   311.9593       23.37748 248.0031       23.41477 47.05148 1.781553 41.89405 2.006276 5.157429       2.683109 0.08 
1 1 1 -14 7  27 o 39.71075 1.890788  223.2113       20.91762 11.31653      -144.1 223.2113       20.91762 0.000000       0.000000 39.71075 1.890788 ?        ?        ?              ?        0.04 
1 1 1 -14 7  28 f 10.83982 2.957139  17.54668       9.202359 17.87522      -8.1   21.88438       12.63024 12.63843       13.43524 12.07872 3.524937 10.06210 3.673980 2.016624       5.091494 0.02 
1 1 1 -14 7  29 o 23.50072 2.603598  80.79931       16.80845 21.90422      122.4  0.000000       0.000000 80.79931       16.80845 ?        ?        23.50072 2.603598 ?              ?        0.05 
1 1 1 -14 7  30 o 7.641077 3.015776  5.595047       9.497103 19.89092      19.1   12.67313       13.20548 -1.987901      13.66833 9.824498 3.633087 7.523169 3.320996 2.301329       4.922229 0.02 
1 1 1 -14 7  31 o 22.55945 1.448877  72.85307       9.083824 12.31670      164.0  80.20612       10.67146 53.50802       17.30912 23.60142 1.628341 18.26465 3.519602 5.336763       3.878027 0.04 
1 1 1 -14 7  32 o 18.95911 2.236170  53.95317       11.61734 13.91727      -72.8  70.70523       16.04199 35.47915       16.84631 21.37929 2.749243 14.25313 4.043969 7.126162       4.889992 0.04 
1 1 1 -14 7  33 o 20.41450 1.589383  60.92383       8.993831 9.021055      128.5  63.20625       10.53418 54.78612       17.27456 20.63841 1.846379 17.84872 3.588637 2.789694       4.035769 0.03 
1 1 1 -14 7  34 o 12.11795 2.411173  23.45243       7.876083 4.779124      -165.4 17.55663       9.128204 40.62989       15.58093 10.15321 3.005774 14.84470 3.754756 -4.691491      4.809665 0.01 
1 1 1 -14 7  35 o 14.07963 3.796786  38.53851       15.27449 5.497359      -0.7   38.53851       15.27449 0.000000       0.000000 14.07963 3.796786 ?        ?        ?              ?        0.01 
1 1 1 -14 7  36 o 9.875002 3.570121  19.06696       12.64355 4.407460      173.9  3.605517       14.38983 71.42353       26.47991 7.485860 3.349636 16.40066 5.171987 -8.914799      6.161941 0.01 
1 1 1 -14 8  1  o 54.44921 1.347346  414.2545       20.49659 39.66658      -155.8 399.9649       29.35054 427.8566       28.63579 53.45850 1.968479 55.29893 1.856083 -1.840431      2.705542 0.05 
1 1 1 -14 8  2  o 287.6612 3.121789  11573.68       250.8971 76.87760      -20.4  11682.00       358.6004 11469.81       351.1608 288.8241 4.443923 286.1972 4.391671 2.626831       6.247818 0.45 
1 1 1 -14 8  3  o 164.0291 2.284499  3760.967       104.6942 57.62917      16.9   3821.350       187.3484 3733.549       126.2459 165.2271 4.058427 163.4059 2.765277 1.821243       4.910966 0.23 
1 1 1 -14 8  4  o 277.8380 3.492063  10799.63       271.0719 89.49006      -172.3 11073.16       340.6948 10327.77       447.4876 281.2213 4.336171 271.3267 5.903066 9.894623       7.324518 0.52 
1 1 1 -14 8  5  o 113.4537 1.562819  1798.662       49.53796 97.62672      -130.1 1890.894       73.35073 1721.317       67.17096 116.3069 2.257293 110.9720 2.166494 5.334976       3.128748 0.27 
1 1 1 -14 8  6  o 169.7769 2.010917  4028.722       95.38576 78.41072      -2.2   4047.869       136.3989 4010.397       133.4414 170.1334 2.869528 169.3472 2.820342 0.7861938      4.023496 0.33 
1 1 1 -14 8  7  o 214.5588 2.418318  6436.182       144.9675 103.0750      131.9  6727.504       214.0543 6189.351       197.0320 219.2636 3.494191 210.3252 3.353007 8.938354       4.842729 0.52 
1 1 1 -14 8  8  o 46.68834 1.479635  304.9147       19.27636 48.13853      -74.4  306.7562       24.82366 302.1177       30.59361 46.80893 1.902094 46.42482 2.366491 0.3841133      3.036155 0.06 
1 1 1 -14 8  9  o 187.8294 2.492631  4933.678       130.8075 15.31032      36.9   4967.182       228.0293 4917.246       159.6956 188.2633 4.335251 187.4669 3.049001 0.7964020      5.300076 0.08 
1 1 1 -14 8  10 o 64.92202 1.262208  588.9788       22.89465 53.49410      -175.3 592.5286       33.01621 585.6908       31.77527 65.08120 1.817550 64.70721 1.759255 0.3739853      2.529519 0.11 
1 1 1 -14 8  11 o 59.04977 1.245962  487.2699       20.55577 70.98199      -72.4  488.4333       29.55517 486.1797       28.60844 59.08201 1.792545 58.94828 1.738950 0.1337280      2.497432 0.15 
1 1 1 -14 8  12 o 55.01535 1.724783  423.5574       26.47844 30.89820      11.3   0.000000       0.000000 423.5574       26.47844 ?        ?        55.01535 1.724783 ?              ?        0.07 
1 1 1 -14 8  13 o 31.98871 1.132208  143.1805       10.10295 71.33067      137.5  129.8979       16.93710 150.5170       12.58756 30.40968 2.004682 32.78664 1.377216 -2.376966      2.432174 0.09 
1 1 1 -14 8  14 o 89.66613 1.354804  1123.832       33.94031 61.27661      -72.1  1069.825       66.68783 1142.711       39.42879 87.36109 2.735604 90.40715 1.560989 -3.046059      3.149638 0.23 
1 1 1 -14 8  15 o 88.53327 1.374583  1095.697       34.00074 18.22234      -79.5  1140.763       50.12331 1057.285       46.27547 90.30202 1.986696 86.94024 1.905106 3.361786       2.752524 0.07 
1 1 1 -14 8  16 o 102.6087 1.314771  1471.817       37.69164 46.27468      167.5  1473.528       61.21234 1470.772       47.83568 102.6093 2.135213 102.5502 1.669570 0.5915070E-01  2.710461 0.21 
1 1 1 -14 8  17 o 25.19458 1.305441  88.97897       9.157810 48.39272      -36.8  113.7887       17.57087 79.72613       10.73048 28.42193 2.230592 23.82068 1.622007 4.601255       2.757979 0.06 
1 1 1 -14 8  18 f 76.78239 1.194021  824.1636       25.61440 57.30908      61.9   839.7210       33.84692 803.3121       39.18499 77.48399 1.563495 75.76701 1.851095 1.716972       2.423029 0.20 
1 1 1 -14 8  19 o 54.14082 1.366947  410.1702       20.66045 64.15199      -113.6 388.0581       31.97332 426.0217       27.07128 52.59037 2.180791 55.14764 1.759248 -2.557262      2.801929 0.16 
1 1 1 -14 8  20 o 93.63270 1.198931  1225.852       31.36409 21.64435      68.3   1250.409       46.17432 1204.816       42.73600 94.51659 1.748564 92.78760 1.648516 1.728989       2.403140 0.09 
1 1 1 -14 8  21 o 119.6083 2.224441  2005.951       74.33495 12.85293      131.1  2005.951       74.33495 0.000000       0.000000 119.6083 2.224441 ?        ?        ?              ?        0.08 
1 1 1 -14 8  22 o 44.36132 1.211747  275.4818       15.00445 34.12828      -84.0  290.7470       21.43413 260.8130       21.01119 45.53117 1.687868 43.11392 1.747929 2.417255       2.429847 0.08 
1 1 1 -14 8  23 o 65.52183 1.227491  600.6914       22.47062 59.95131      49.7   634.3798       32.91108 571.2726       30.75489 67.25532 1.752972 63.82397 1.726309 3.431343       2.460295 0.21 
1 1 1 -14 8  24 o 67.56570 1.296923  639.1885       24.48225 32.96122      -9.9   630.5811       33.59225 648.9401       35.75515 67.01519 1.795753 67.96696 1.884731 -0.9517746     2.603256 0.13 
1 1 1 -14 8  25 o 58.45298 1.289429  478.7583       21.05789 60.48201      -167.0 497.0359       29.18763 458.9169       30.41073 59.45501 1.759047 57.09433 1.909125 2.360683       2.595959 0.23 
1 1 1 -14 8  26 o 64.09823 1.322326  576.5008       23.68075 36.14214      -2.4   600.8762       33.06548 550.8333       33.93056 65.28727 1.814500 62.46449 1.946603 2.822777       2.661141 0.19 
1 1 1 -14 8  27 o 56.26871 1.319363  444.8726       20.74159 27.92257      94.8   468.0003       28.75244 419.7778       29.95028 57.54593 1.790515 54.43011 1.972739 3.115818       2.664141 0.14 
1 1 1 -14 8  29 o 21.44031 1.904611  66.05364       11.29041 11.49358      44.7   64.75443       14.98692 67.75865       17.16863 20.97446 2.614050 21.31376 2.963158 -0.3393002     3.951400 0.03 
1 1 1 -14 8  30 o 22.06018 1.485564  69.46805       9.102730 13.84680      -112.3 76.83148       10.74077 50.69737       17.14886 23.14015 1.672629 17.93497 3.548046 5.205177       3.922540 0.04 
1 1 1 -14 8  31 o 6.197524 2.290214  4.669515       5.245898 16.44440      -79.2  2.829371       5.595372 18.03537       15.08000 5.764470 2.301942 10.85650 3.902340 -5.092027      4.530695 0.01 
1 1 1 -14 8  32 o 6.479043 2.424696  5.178969       5.915467 19.79646      83.7   4.007880       6.413791 11.84887       15.30663 6.287974 2.479391 9.549881 3.809406 -3.261907      4.545212 0.02 
1 1 1 -14 8  33 o 17.37931 2.535766  47.51138       11.95007 17.66600      158.5  90.75648       16.83701 3.613491       16.96361 24.08982 2.539795 8.401527 3.704607 15.68829       4.491622 0.05 
1 1 1 -14 8  34 o 10.82102 2.685202  19.45972       8.079452 12.01182      -33.7  24.30143       9.576659 7.503725       15.04899 11.97943 2.894019 8.393880 3.595910 3.585546       4.615833 0.02 
1 1 1 -14 8  35 o 5.571150 2.492364  -0.8253288     7.962406 2.479140      -9.3   5.744750       9.519104 -16.13183      14.52943 7.109502 2.940809 5.828827 2.831274 1.280675       4.082214 0.00 
1 1 1 -14 8  36 o 8.985963 3.621618  14.69879       13.98421 10.65648      -70.5  14.69879       13.98421 0.000000       0.000000 8.985963 3.621618 ?        ?        ?              ?        0.02 
1 1 1 -14 9  1  o 204.8789 2.342827  5868.712       134.1060 33.36185      -93.3  5957.498       192.6740 5785.283       186.7728 206.3325 3.342294 203.3341 3.287704 2.998444       4.688275 0.17 
1 1 1 -14 9  2  o 231.3672 2.585242  7485.384       167.1144 26.89616      50.3   7519.716       237.8827 7451.931       234.8179 231.7805 3.673458 230.7374 3.642525 1.043167       5.173228 0.15 
1 1 1 -14 9  3  o 111.6601 1.801377  1742.535       56.19702 118.8308      145.0  1724.957       69.25542 1776.422       96.15734 111.0815 2.231523 112.6492 3.058055 -1.567795      3.785683 0.32 
1 1 1 -14 9  4  f 267.6981 3.383073  10027.49       253.0274 122.0093      -102.0 10270.47       451.7099 9916.384       305.4455 270.4466 5.978157 266.1062 4.108354 4.340393       7.253753 0.63 
1 1 1 -14 9  5  o 36.30670 1.375550  184.4584       13.92797 73.08284      62.2   209.6223       21.74006 166.9396       18.13949 38.67295 2.019061 34.50850 1.888631 4.164444       2.764694 0.07 
1 1 1 -14 9  6  o 165.7075 1.976746  3838.208       91.51744 65.60705      33.2   3918.287       132.6031 3765.370       126.4654 167.3735 2.835673 164.0805 2.758696 3.293015       3.956191 0.28 
1 1 1 -14 9  7  o 46.28373 1.275504  299.5604       16.47808 84.40744      119.9  323.6166       25.46852 282.2398       21.61083 48.07913 1.899730 44.90465 1.725752 3.174484       2.566553 0.11 
1 1 1 -14 9  8  o 60.99306 1.414569  519.8752       24.10546 30.49709      -158.9 510.8501       42.11537 524.2725       29.39700 60.38642 2.501682 61.22102 1.720372 -0.8345985     3.036131 0.05 
1 1 1 -14 9  9  o 164.4336 2.264075  3781.038       104.0141 33.45388      123.1  3849.403       129.9259 3659.023       173.5748 165.8678 2.803644 161.6015 3.844417 4.266296       4.758147 0.17 
1 1 1 -14 9  10 o 212.1706 2.391349  6296.775       141.7552 25.23939      76.5   6468.191       206.0213 6142.660       195.3484 214.8907 3.431498 209.4284 3.338593 5.462311       4.787628 0.19 
1 1 1 -14 9  11 o 162.5127 1.941118  3693.001       88.13533 66.41218      -38.2  3693.048       125.1434 3692.955       124.1469 162.4330 2.757547 162.4335 2.735580 -0.4730225E-03 3.884258 0.39 
1 1 1 -14 9  12 o 153.3849 1.662188  3289.247       71.23176 58.26610      -138.4 3219.398       111.5874 3337.284       92.53922 151.6553 2.633580 154.4596 2.144372 -2.804260      3.396186 0.34 
1 1 1 -14 9  13 o 96.00900 1.264372  1288.333       33.91546 64.35163      -119.6 1290.540       54.79121 1286.962       43.18267 96.05150 2.041719 95.94253 1.610970 0.1089706      2.600739 0.25 
1 1 1 -14 9  14 o 61.63760 1.702939  531.6712       29.29809 23.96635      -60.1  0.000000       0.000000 531.6712       29.29809 ?        ?        61.63760 1.702939 ?              ?        0.06 
1 1 1 -14 9  15 o 57.74247 1.204258  466.0322       19.42790 17.14446      -163.8 506.6487       40.61760 453.9832       22.12267 60.10611 2.423686 56.98583 1.389504 3.120277       2.793738 0.04 
1 1 1 -14 9  16 o 90.83807 1.579136  1153.937       40.07728 44.41467      92.1   0.000000       0.000000 1153.937       40.07728 ?        ?        90.83807 1.579136 ?              ?        0.19 
1 1 1 -14 9  17 o 169.6015 1.805124  4024.520       85.53569 27.26225      76.0   4286.802       144.8443 3884.077       105.9907 174.8105 2.965670 166.5394 2.277927 8.271164       3.739539 0.21 
1 1 1 -14 9  18 o 34.36407 1.410826  165.4158       13.51651 54.80191      55.5   120.3697       50.66866 168.8670       14.02473 28.48837 6.508775 34.71873 1.449024 -6.230364      6.668120 0.09 
1 1 1 -14 9  19 o 142.7470 1.477620  2850.266       58.93060 64.29935      -98.6  3051.590       89.34945 2695.258       78.40071 147.5911 2.166811 138.7317 2.022709 8.859344       2.964190 0.40 
1 1 1 -14 9  20 o 45.66063 1.424019  291.9395       18.14418 61.64445      52.0   296.0674       20.84028 279.0101       36.88308 45.96627 1.625314 44.45580 2.986864 1.510471       3.400442 0.13 
1 1 1 -14 9  21 o 51.39663 1.152093  369.4204       16.54371 31.14459      99.2   372.3006       23.91346 366.7765       22.91139 51.53973 1.662870 51.16132 1.604857 0.3784103      2.310996 0.08 
1 1 1 -14 9  22 o 104.7614 1.365889  1535.906       39.97859 25.06536      -53.5  1533.718       60.36263 1537.616       53.35938 104.5657 2.066180 104.7460 1.823318 -0.1803665     2.755646 0.13 
1 1 1 -14 9  23 o 63.37915 1.219696  562.1299       21.59777 22.36861      -146.2 563.9689       30.86106 560.3646       30.23623 63.40095 1.743881 63.20254 1.713892 0.1984138      2.445107 0.08 
1 1 1 -14 9  24 o 29.66265 1.440977  123.5873       11.90629 16.19254      -158.9 137.9247       15.99449 105.7687       17.83089 31.28893 1.837745 27.30222 2.360739 3.986713       2.991721 0.03 
1 1 1 -14 9  25 o 57.29470 1.291903  460.1436       20.68023 22.65365      -31.2  475.5286       28.56582 443.2001       29.97775 58.13361 1.760798 56.08344 1.915984 2.050167       2.602192 0.09 
1 1 1 -14 9  26 o 41.71671 1.344725  244.5919       15.65260 5.539866      90.2   255.1009       21.31737 232.2977       23.05708 42.50357 1.799205 40.49196 2.044714 2.011616       2.723599 0.02 
1 1 1 -14 9  27 o 31.81400 2.226534  144.6048       19.66564 12.82608      -146.1 0.000000       0.000000 144.6048       19.66564 ?        ?        31.81400 2.226534 ?              ?        0.04 
1 1 1 -14 9  28 o 11.84121 2.929012  21.15503       9.635888 3.221514      -35.5  28.48215       12.81552 11.62496       14.61564 13.65593 3.377859 10.01491 3.797421 3.641026       5.082356 0.00 
1 1 1 -14 9  29 o 11.22899 2.262566  18.78969       6.852692 19.17302      153.1  18.78969       6.852692 0.000000       0.000000 11.22899 2.262566 ?        ?        ?              ?        0.02 
1 1 1 -14 9  30 o 30.75735 1.333959  134.4307       11.43585 17.26973      -56.9  142.6024       13.66974 115.3754       20.87432 31.58558 1.553801 27.75039 2.727564 3.835190       3.139092 0.07 
1 1 1 -14 9  31 o 26.68573 1.412370  101.9668       10.49274 5.675185      143.3  113.7060       12.53482 74.48160       19.17994 28.08623 1.604071 21.67516 3.268739 6.411074       3.641112 0.02 
1 1 1 -14 9  32 o 10.77095 2.422516  18.16724       7.112839 15.70367      136.5  20.11862       7.941412 10.25247       15.99358 11.27747 2.576936 9.313733 3.828102 1.963740       4.614646 0.02 
1 1 1 -14 9  33 o 15.11893 2.033183  34.80452       8.370828 9.361081      -81.9  40.30036       9.775709 19.69896       16.20690 16.15970 2.224164 10.58276 4.001972 5.576932       4.578503 0.02 
1 1 1 -14 9  34 o 8.997644 3.703514  12.18725       14.99760 11.77817      65.4   0.000000       0.000000 12.18725       14.99760 ?        ?        8.997644 3.703514 ?              ?        0.02 
1 1 1 -14 9  35 o 8.572853 3.410349  12.08677       12.23483 12.22678      -129.5 10.99572       14.03640 15.53748       24.96247 8.522951 3.552120 9.691444 4.367910 -1.168493      5.629938 0.02 
1 1 1 -14 9  36 o 12.82376 3.624349  33.04486       13.55824 7.690078      67.4   46.56990       15.89930 -3.007809      25.95836 15.19350 3.764840 8.203777 3.934369 6.989719       5.445483 0.02 
1 1 1 -14 10 1  o 98.30205 1.487923  1350.460       40.86523 28.91264      78.1   1364.304       58.48505 1337.254       57.12332 98.78406 2.119079 97.80090 2.090546 0.9831543      2.976723 0.08 
1 1 1 -14 10 2  o 206.2395 2.713655  5949.645       156.3642 97.79541      35.8   5953.022       192.2781 5943.049       268.6867 206.2292 3.337097 205.8618 4.671534 0.3673706      5.741032 0.52 
1 1 1 -14 10 3  o 140.2136 1.777057  2747.893       69.61494 87.39997      163.2  2734.501       98.95305 2761.017       97.95531 139.8319 2.532865 140.5106 2.495216 -0.6786499     3.555490 0.35 
1 1 1 -14 10 4  o 57.11209 1.298487  455.7900       20.71937 19.12164      -162.8 494.5176       31.27977 425.5141       27.65679 59.44945 1.885622 55.14599 1.797453 4.303455       2.605073 0.03 
1 1 1 -14 10 5  o 167.2263 2.312262  3910.252       108.0320 126.4530      44.8   4222.391       203.2136 3787.282       127.5490 173.5836 4.190186 164.5413 2.774542 9.042313       5.025509 0.51 
1 1 1 -14 10 6  o 163.7428 1.961837  3748.153       89.75029 155.7193      -177.1 3770.514       128.5311 3726.874       125.3797 164.1692 2.802244 163.2208 2.749418 0.9483490      3.925796 0.59 
1 1 1 -14 10 7  o 144.0814 2.050274  2902.413       82.53355 44.82455      -121.0 2891.316       142.7151 2907.990       101.1667 143.6853 3.555060 144.1896 2.511267 -0.5042877     4.352575 0.21 
1 1 1 -14 10 8  o 78.37607 1.332216  858.4493       29.17219 60.12105      -35.1  865.5276       42.69265 852.2498       39.95473 78.68153 1.942091 78.07919 1.831564 0.6023331      2.669521 0.16 
1 1 1 -14 10 9  o 128.2203 1.657856  2298.152       59.39017 37.28346      -178.2 2322.454       85.47361 2275.467       82.58178 128.8522 2.374267 127.5461 2.317428 1.306076       3.317773 0.18 
1 1 1 -14 10 10 o 73.54625 1.513411  756.0748       31.09769 38.57101      -99.6  784.6168       39.57999 710.0339       50.26965 74.88493 1.893297 71.18833 2.531501 3.696602       3.161182 0.11 
1 1 1 -14 10 11 o 203.5111 2.314072  5794.768       131.5757 52.27322      93.0   6070.320       194.6679 5563.008       178.5302 208.1160 3.347943 199.2567 3.206917 8.859253       4.636058 0.40 
1 1 1 -14 10 12 o 181.6266 1.887818  4613.504       95.79668 47.56739      117.5  4501.424       149.1342 4692.236       124.9941 179.2562 2.977777 183.1000 2.443376 -3.843796      3.851914 0.34 
1 1 1 -14 10 13 o 135.5523 1.717013  2569.413       65.02666 95.37864      -66.3  2650.716       95.13618 2498.124       89.08496 137.6054 2.474569 133.5957 2.386718 4.009659       3.438010 0.49 
1 1 1 -14 10 14 o 40.09527 1.119558  224.8589       12.52925 51.76588      109.2  229.3628       22.20085 222.7540       15.17723 40.44279 1.970730 39.89489 1.363652 0.5479012      2.396523 0.09 
1 1 1 -14 10 15 o 71.27791 1.159341  710.1232       23.08751 46.11231      154.7  721.7503       38.76537 703.7320       28.74072 71.79734 1.934286 70.94524 1.449985 0.8521042      2.417420 0.15 
1 1 1 -14 10 16 o 82.02264 1.231674  940.4799       28.22542 61.48073      -85.0  983.4846       49.46138 919.7126       34.37138 83.79395 2.114413 81.09747 1.516977 2.696487       2.602299 0.24 
1 1 1 -14 10 17 o 32.27780 1.450737  145.9901       13.04944 43.78089      76.2   0.000000       0.000000 145.9901       13.04944 ?        ?        32.27780 1.450737 ?              ?        0.07 
1 1 1 -14 10 18 o 59.31653 1.038890  491.8118       17.21695 35.16675      -131.2 516.9055       25.82616 471.7388       23.09845 60.77058 1.522291 58.07780 1.423514 2.692783       2.084169 0.10 
1 1 1 -14 10 19 o 73.41871 1.144855  753.6351       23.48378 28.27994      -159.5 799.2927       36.92818 722.6335       30.42943 75.56743 1.749091 71.86996 1.515429 3.697472       2.314270 0.10 
1 1 1 -14 10 20 o 100.5062 1.245086  1412.767       34.96255 39.08673      156.6  1421.036       51.26739 1405.578       47.80322 100.7333 1.821618 100.1990 1.707587 0.5343018      2.496827 0.19 
1 1 1 -14 10 21 o 72.63049 1.547360  738.4948       31.39938 64.38487      -124.2 737.7586       35.76266 740.9714       65.59674 72.57108 1.763825 72.41795 3.250375 0.1531296      3.698110 0.23 
1 1 1 -14 10 22 o 62.27075 1.255198  542.5739       21.83772 58.70401      38.0   536.9563       29.74550 549.1415       32.16230 61.87925 1.722217 62.56078 1.842075 -0.6815338     2.521760 0.19 
1 1 1 -14 10 23 o 83.90807 1.291691  985.6754       30.28121 34.92986      -110.5 965.3369       43.63735 1004.565       42.05468 82.93643 1.883225 84.62585 1.778691 -1.689423      2.590420 0.18 
1 1 1 -14 10 24 o 55.04448 1.274963  424.4388       19.60749 35.31178      -136.2 444.4213       26.93738 401.9209       28.59519 56.23621 1.716474 53.43709 1.918424 2.799122       2.574225 0.12 
1 1 1 -14 10 25 o 37.94572 1.345568  202.2479       14.24266 35.06473      64.8   217.8492       19.52415 184.5020       20.82285 39.30437 1.782593 36.10299 2.073080 3.201389       2.734099 0.10 
1 1 1 -14 10 26 o 13.15401 3.714756  25.92156       14.24884 42.37635      -123.2 0.000000       0.000000 25.92156       14.24884 ?        ?        13.15401 3.714756 ?              ?        0.05 
1 1 1 -14 10 27 o 28.90479 1.527835  118.1181       12.29453 9.030780      68.3   126.0574       16.31943 107.6981       18.69607 29.74678 1.974786 27.33072 2.475245 2.416063       3.166483 0.03 
1 1 1 -14 10 28 o 12.43979 2.824620  23.34628       9.592212 15.53478      173.8  30.20266       12.54666 13.70132       14.88096 14.05949 3.257932 10.41060 3.855435 3.648886       5.047623 0.02 
1 1 1 -14 10 29 o 11.17575 2.188762  18.60421       6.589550 19.91294      21.3   19.82738       7.305071 13.26189       15.26671 11.49951 2.353070 10.24744 3.882116 1.252064       4.539577 0.03 
1 1 1 -14 10 30 o 4.978281 2.145981  -0.1241269     5.423013 15.32964      148.7  1.077111       5.600054 -18.22637      21.73922 5.331863 2.234447 7.853443 3.719255 -2.521579      4.338849 0.01 
1 1 1 -14 10 31 o 7.307581 2.452536  7.726774       5.905761 7.601017      44.0   4.946029       6.377963 24.44748       15.63971 6.553941 2.502950 12.02935 3.990083 -5.475409      4.710151 0.01 
1 1 1 -14 10 32 o 16.97882 1.931149  43.06310       8.998217 20.18424      -48.0  34.10083       10.52026 67.48932       17.36784 14.66893 2.665085 20.31518 3.162867 -5.646255      4.135989 0.05 
1 1 1 -14 10 33 o 22.10820 2.468564  76.89796       14.98795 5.779053      83.5   76.89796       14.98795 0.000000       0.000000 22.10820 2.468564 ?        ?        ?              ?        0.02 
1 1 1 -14 10 34 o 6.078934 2.804075  -3.870157      11.08238 8.849595      -92.2  -12.36388      12.51433 27.00344       23.85899 5.640498 2.711997 11.12178 4.632851 -5.481278      5.368262 0.01 
1 1 1 -14 10 35 o 6.194088 2.908639  -5.732422      12.79284 5.660317      114.3  -6.449124      15.34655 -4.100169      23.15981 6.657267 3.144429 7.967278 3.792039 -1.310011      4.926154 0.00 
1 1 1 -14 11 1  o 9.468623 3.091288  12.05040       9.401294 82.74490      34.9   10.80264       14.02956 13.06735       12.66568 10.06290 3.740356 10.26749 3.587245 -0.2045908     5.182528 0.02 
1 1 1 -14 11 2  o 147.5194 1.838205  3042.185       75.76241 37.54927      -49.5  3029.327       107.3677 3054.937       106.9221 147.1544 2.611496 147.7769 2.589704 -0.6224976     3.677836 0.18 
1 1 1 -14 11 3  o 165.0790 1.985951  3809.952       91.59486 56.16370      -179.2 3855.688       131.6920 3767.095       127.4800 165.9959 2.839561 164.0835 2.780780 1.912491       3.974398 0.29 
1 1 1 -14 11 4  o 297.8187 3.220485  12417.31       267.9687 92.57500      173.6  12513.84       382.6429 12324.42       375.3912 298.6413 4.585988 296.3872 4.533292 2.254028       6.448412 0.67 
1 1 1 -14 11 5  o 94.85221 1.628625  1257.544       43.15980 60.80273      -112.3 1209.235       72.77492 1283.753       53.60405 92.91824 2.806519 95.82161 2.002273 -2.903374      3.447557 0.19 
1 1 1 -14 11 6  o 89.56309 1.403618  1121.064       35.12278 22.70938      140.5  1121.317       50.97844 1120.835       48.45947 89.55134 2.037528 89.53609 1.937179 0.1524353E-01  2.811438 0.07 
1 1 1 -14 11 7  o 141.2074 2.049842  2788.226       80.87025 29.87169      4.4    2948.608       150.1744 2722.720       95.97478 145.0010 3.709976 139.5081 2.462333 5.492844       4.452753 0.15 
1 1 1 -14 11 8  o 64.69939 1.750741  585.6481       31.61794 47.82081      59.7   0.000000       0.000000 585.6481       31.61794 ?        ?        64.69939 1.750741 ?              ?        0.12 
1 1 1 -14 11 9  o 142.1775 1.776747  2826.293       70.57764 99.75850      2.8    2920.841       103.4257 2743.896       96.55212 144.4688 2.562382 140.0335 2.467851 4.435242       3.557540 0.48 
1 1 1 -14 11 10 o 212.5407 2.399040  6321.276       142.4592 62.44021      -114.3 6513.083       207.8274 6151.274       195.6582 215.5450 3.451072 209.4954 3.342818 6.049667       4.804615 0.47 
1 1 1 -14 11 11 o 146.9658 2.590238  3023.690       106.3572 65.24099      -180.0 3023.690       106.3572 0.000000       0.000000 146.9658 2.590238 ?        ?        ?              ?        0.37 
1 1 1 -14 11 12 o 80.07172 1.193947  896.0867       26.71007 30.08885      151.0  926.9498       44.55909 878.7777       33.36977 81.40555 1.959167 79.28323 1.506472 2.122314       2.471395 0.10 
1 1 1 -14 11 13 o 132.9963 1.518658  2473.048       56.43005 20.96231      128.3  2565.975       93.26408 2419.380       70.87577 135.3772 2.465802 131.5108 1.928970 3.866364       3.130672 0.12 
1 1 1 -14 11 14 o 33.77498 1.190109  159.6467       11.21278 80.04015      112.3  153.3749       20.73319 162.2394       13.33042 33.02373 2.260772 34.03645 1.404828 -1.012714      2.661697 0.12 
1 1 1 -14 11 15 o 50.26517 1.137590  353.1545       15.97583 61.23521      -58.5  347.6454       28.19665 355.7592       19.38809 49.79913 2.030847 50.42467 1.377489 -0.6255493     2.453938 0.15 
1 1 1 -14 11 16 o 140.6525 1.782064  2767.900       70.02957 51.58182      -32.6  3147.219       164.7483 2684.248       77.36702 149.4770 3.948355 138.4829 1.999626 10.99406       4.425835 0.32 
1 1 1 -14 11 17 o 229.3775 2.956600  7384.895       189.4760 77.04635      179.5  0.000000       0.000000 7384.895       189.4760 ?        ?        229.3775 2.956600 ?              ?        0.63 
1 1 1 -14 11 18 f 71.62537 1.273729  717.3784       25.48912 41.32552      -70.3  760.4505       52.44904 704.0604       29.16474 73.58949 2.554878 70.94555 1.471371 2.643944       2.948276 0.14 
1 1 1 -14 11 19 o 35.77658 1.098321  179.1246       10.96539 55.47238      66.9   198.4251       16.15694 162.6432       14.93040 37.62564 1.540222 34.05565 1.573428 3.569996       2.201808 0.10 
1 1 1 -14 11 20 o 57.31028 1.124249  459.3023       18.00138 20.30166      -98.8  535.7223       27.95539 405.1682       23.52867 61.83896 1.619446 53.77794 1.567639 8.061020       2.253907 0.06 
1 1 1 -14 11 21 o 94.24853 1.406421  1243.253       37.03402 31.60972      13.1   1286.175       52.22620 1199.842       52.52310 95.77707 1.951713 92.49245 2.032513 3.284622       2.817852 0.15 
1 1 1 -14 11 22 o 49.65557 1.558371  345.7574       21.59293 24.93126      -92.5  351.5015       23.26898 310.1385       57.94386 50.05318 1.666252 46.36042 4.531307 3.692760       4.827954 0.07 
1 1 1 -14 11 23 o 77.77374 1.331499  847.1910       28.93242 36.30413      118.0  875.8769       40.21770 816.4208       41.65329 78.98956 1.822371 76.20815 1.957929 2.781410       2.674794 0.17 
1 1 1 -14 11 24 o 86.82957 1.390230  1057.222       33.72603 14.21562      156.2  1105.131       47.52393 1008.614       47.86956 88.62300 1.919354 84.63033 2.024522 3.992676       2.789733 0.09 
1 1 1 -14 11 25 o 28.30930 1.724944  113.2529       13.57841 36.85383      -102.0 121.6301       21.57352 107.7573       17.47362 29.11227 2.682514 27.48874 2.296143 1.623528       3.531028 0.09 
1 1 1 -14 11 26 f 37.77478 1.376365  200.9029       14.50172 27.34845      44.2   215.1423       19.60107 183.6831       21.55495 38.98452 1.804498 35.91135 2.158308 3.073166       2.813273 0.10 
1 1 1 -14 11 27 o 5.770413 2.582947  -3.353926      8.564499 15.10061      74.4   -10.93973      10.81920 9.377604       14.01634 5.666153 2.665163 9.511363 3.689965 -3.845210      4.551806 0.01 
1 1 1 -14 11 28 o 26.76546 1.290319  101.2893       9.620586 16.80974      -25.2  105.9758       11.33556 89.21999       18.19114 27.32500 1.490458 24.62428 2.687733 2.700716       3.073333 0.05 
1 1 1 -14 11 29 o 18.38500 1.606076  48.52757       8.167005 16.40247      36.3   51.32371       9.305783 39.15448       17.03786 18.85150 1.788218 15.53423 3.924855 3.317277       4.313028 0.04 
1 1 1 -14 11 30 o 29.96791 1.329432  128.0327       11.10328 12.01484      -155.7 139.9733       13.14972 98.37303       20.72457 31.24620 1.510766 25.24151 2.997169 6.004694       3.356403 0.05 
1 1 1 -14 11 31 o 10.61276 2.464052  17.58711       7.165501 5.779166      -174.7 17.22249       7.583338 20.62498       21.88893 10.45025 2.606240 11.47091 4.562093 -1.020658      5.254063 0.01 
1 1 1 -14 11 32 o 15.18661 2.392829  35.93918       9.817095 4.499501      -22.1  51.33327       12.06357 5.756436       16.89188 18.16071 2.439182 8.665404 3.761337 9.495307       4.482997 0.01 
1 1 1 -14 11 33 o 17.80807 2.170406  49.08817       10.57583 13.04834      130.9  52.18135       13.46504 44.10728       17.08669 17.83080 2.794627 15.17228 3.981557 2.658520       4.864436 0.04 
1 1 1 -14 11 34 o 7.117736 3.097117  3.556638       11.51109 12.56273      -9.6   11.90519       13.26104 -21.96178      23.18456 8.685552 3.517339 7.111301 3.480813 1.574250       4.948508 0.01 
1 1 1 -14 11 35 o 6.417275 2.929083  -1.039627      11.66618 15.91805      123.6  7.088518       13.08497 -32.54163      25.76001 7.729221 3.332641 6.847090 3.408415 0.8821311      4.766947 0.02 
1 1 1 -14 12 1  f 63.07951 1.351465  556.0878       23.81793 54.62395      -84.0  573.2809       34.54941 540.5163       32.87986 64.00373 1.934297 62.14837 1.895822 1.855362       2.708440 0.11 
1 1 1 -14 12 2  o 37.24885 1.723711  194.3742       17.88995 17.10269      170.7  179.6920       21.53576 227.0657       32.13529 35.78024 2.164422 40.17464 2.882137 -4.394402      3.604363 0.02 
1 1 1 -14 12 3  o 95.59467 1.455804  1277.229       38.88189 44.69136      125.4  1297.870       56.28623 1258.389       53.77433 96.33803 2.091190 94.86433 2.028903 1.473701       2.913679 0.15 
1 1 1 -14 12 4  o 86.12009 1.574777  1036.697       37.89086 22.53090      93.5   1098.089       66.75954 1007.521       46.02182 88.54053 2.701898 84.88634 1.940507 3.654198       3.326532 0.07 
1 1 1 -14 12 5  o 105.5312 1.509848  1556.645       44.51689 56.66641      -65.5  1617.683       65.42406 1504.019       60.74841 107.5472 2.177346 103.7046 2.096651 3.842651       3.022711 0.21 
1 1 1 -14 12 6  o 76.96510 1.339114  827.8859       28.79534 84.13547      79.8   831.1125       42.01138 825.0270       39.54587 77.07008 1.952631 76.81612 1.842629 0.2539597      2.684781 0.23 
1 1 1 -14 12 7  o 175.1266 2.063809  4289.321       100.9793 54.48153      -25.6  4242.226       142.4907 4336.836       143.1241 174.0602 2.930058 175.9932 2.910757 -1.932953      4.130103 0.34 
1 1 1 -14 12 8  f 88.31690 1.617496  1090.421       39.91148 128.3577      -148.8 1050.346       72.63793 1107.752       47.76835 86.54722 3.008572 89.00230 1.921004 -2.455086      3.569561 0.41 
1 1 1 -14 12 9  o 120.3175 1.605483  2023.841       53.96909 67.20637      29.1   2091.774       79.21581 1964.997       73.72707 122.2684 2.318926 118.5128 2.226645 3.755592       3.214866 0.31 
1 1 1 -14 12 10 o 78.73212 1.329783  866.4252       29.25118 92.52345      173.8  918.9124       44.39358 826.1531       38.88618 81.05485 1.960335 76.86195 1.810811 4.192894       2.668698 0.29 
1 1 1 -14 12 11 o 63.91251 1.122521  570.8737       20.04431 25.25637      134.3  679.4169       36.31945 523.3336       24.03632 69.67278 1.867484 61.18598 1.406065 8.486805       2.337631 0.07 
1 1 1 -14 12 12 o 48.16196 1.129653  324.1870       15.20057 21.50059      -2.0   321.0592       26.90825 325.6530       18.42144 47.86191 2.016782 48.24603 1.368012 -0.3841209     2.436979 0.04 
1 1 1 -14 12 13 o 169.3824 2.336338  4016.776       110.5643 56.09065      -81.2  4013.100       136.5298 4023.780       188.4572 169.2063 2.888020 169.1731 3.987224 0.3311157E-01  4.923272 0.39 
1 1 1 -14 12 14 o 72.15278 1.992648  729.0743       40.13086 15.65298      63.2   729.0743       40.13086 0.000000       0.000000 72.15278 1.992648 ?        ?        ?              ?        0.05 
1 1 1 -14 12 15 o 15.38226 1.990930  33.66656       8.355813 30.81342      44.0   51.75341       37.77318 32.73597       8.568077 19.28404 6.188346 15.15199 2.078701 4.132056       6.528141 0.02 
1 1 1 -14 12 16 o 70.27903 1.196387  690.4979       23.49137 59.86659      150.0  683.9497       41.18005 693.6567       28.60166 69.85715 2.112343 70.42686 1.453591 -0.5697098     2.564160 0.19 
1 1 1 -14 12 17 o 95.53619 1.323081  1276.346       35.31550 38.27623      65.2   1325.356       62.27316 1253.112       42.87711 97.25205 2.291877 94.63792 1.621621 2.614128       2.807554 0.17 
1 1 1 -14 12 18 o 38.04812 1.446646  202.8059       15.35022 20.41224      -93.4  0.000000       0.000000 202.8059       15.35022 ?        ?        38.04812 1.446646 ?              ?        0.04 
1 1 1 -14 12 19 o 48.53495 1.083509  329.3716       14.69257 21.31655      74.0   376.4719       22.84120 296.1276       19.18949 51.83886 1.578916 45.97729 1.495849 5.861572       2.174981 0.05 
1 1 1 -14 12 20 o 36.13403 1.247082  182.8727       12.57102 37.53761      48.7   208.5073       16.98326 151.8065       18.69615 38.55769 1.579865 32.83880 2.047959 5.718887       2.586525 0.07 
1 1 1 -14 12 21 o 42.60442 1.182373  254.1350       14.06047 15.12175      148.8  300.2404       20.34740 211.9989       19.45183 46.27269 1.576187 38.84877 1.797010 7.423920       2.390316 0.04 
1 1 1 -14 12 22 o 10.31776 2.506958  15.59030       7.154633 49.70476      -108.3 24.09159       8.684816 -2.364302      12.62136 12.86318 2.506708 7.412680 3.233973 5.450504       4.091719 0.03 
1 1 1 -14 12 23 o 54.18868 1.365720  411.7672       20.66022 20.56173      72.3   426.6001       25.75777 385.0096       34.59546 55.10423 1.675008 52.19417 2.378643 2.910061       2.909226 0.07 
1 1 1 -14 12 24 f 50.90504 1.281814  363.5939       18.21591 18.31406      158.7  403.7023       24.95461 317.8458       26.65141 53.56022 1.669661 47.43666 2.015516 6.123566       2.617264 0.07 
1 1 1 -14 12 25 o 10.42921 2.788448  16.09037       8.281879 32.22076      6.4    17.96278       10.59846 13.15406       13.27221 11.05177 3.230047 10.20695 3.661936 0.8448219      4.882927 0.03 
1 1 1 -14 12 26 o 8.983879 2.948253  11.27614       8.546445 24.00251      102.8  10.07619       10.77132 13.31541       14.04180 9.049982 3.291882 10.30520 3.757038 -1.255219      4.995180 0.02 
1 1 1 -14 12 27 o 22.63984 1.735699  73.08858       10.89517 14.75831      -91.7  82.29099       14.32639 60.46597       16.77877 23.89948 2.169147 20.13429 3.080521 3.765182       3.767600 0.04 
1 1 1 -14 12 28 o 11.09130 2.073669  18.20536       6.189692 12.82720      37.4   22.58582       6.869151 -0.7088912     14.27374 12.38977 2.056466 7.875341 3.437428 4.514431       4.005617 0.02 
1 1 1 -14 12 29 o 17.75619 2.242242  46.65184       10.87597 10.19751      -25.7  49.89886       14.26027 42.13691       16.81556 18.03712 2.930238 16.07925 3.803131 1.957870       4.801052 0.03 
1 1 1 -14 12 30 o 6.958111 2.453483  6.598604       5.933960 11.00559      167.5  4.545487       6.386449 19.56651       16.05046 6.461060 2.495060 11.13501 4.022896 -4.673952      4.733816 0.01 
1 1 1 -14 12 31 o 9.544024 2.803587  14.59688       7.967137 2.755070      -115.4 20.87324       9.169182 -4.743926      16.09585 11.33952 2.887036 7.470315 3.421353 3.869206       4.476676 0.00 
1 1 1 -14 12 32 o 8.340291 2.715008  11.09297       7.254556 6.477252      -131.4 14.51217       7.717496 -14.86908      21.26590 9.399018 2.758860 7.493469 3.584970 1.905549       4.523640 0.01 
1 1 1 -14 12 33 o 10.71885 3.493891  21.18074       12.01195 4.882180      10.7   29.03462       13.81522 -3.151038      24.31658 12.33599 3.708877 8.490054 3.994093 3.845934       5.450555 0.01 
1 1 1 -14 12 34 o 7.566600 3.482762  0.5925588E-01  16.96568 5.397193      36.9   -1.940276      24.40652 1.928817       23.59998 8.325609 3.942262 8.512277 3.982221 -0.1866674     5.603527 0.01 
1 1 1 -14 12 35 o 15.09806 3.752842  46.10348       15.76201 6.992739      -169.4 46.10348       15.76201 0.000000       0.000000 15.09806 3.752842 ?        ?        ?              ?        0.02 
1 1 1 -14 13 1  o 50.64527 1.357333  358.7351       19.18865 72.01094      -37.9  359.5201       27.80458 358.0212       26.51502 50.66766 1.967892 50.56726 1.880046 0.1003952      2.721612 0.12 
1 1 1 -14 13 2  o 97.97141 1.493912  1341.619       40.89169 33.10224      -121.7 1333.550       58.81339 1349.170       56.89354 97.64598 2.155813 98.22058 2.073240 -0.5746002     2.990962 0.11 
1 1 1 -14 13 3  o 42.04422 1.882430  247.6642       22.05632 22.85127      16.8   266.4059       29.37376 223.4372       33.39678 43.56936 2.422595 39.83188 3.023565 3.737476       3.874392 0.03 
1 1 1 -14 13 4  o 99.58366 1.484323  1386.160       41.29784 127.1289      108.0  1360.258       58.76822 1411.429       58.04642 98.61789 2.132927 100.4594 2.068112 -1.841499      2.970937 0.42 
1 1 1 -14 13 5  o 49.60999 1.298399  344.2054       17.98103 95.69907      -21.7  349.7726       26.64212 339.5482       24.36785 49.97669 1.911577 49.24831 1.773883 0.7283783      2.607832 0.17 
1 1 1 -14 13 6  o 114.6577 1.576427  1837.786       50.49957 71.59085      -97.3  1891.742       73.96410 1790.672       69.11645 116.2839 2.276620 113.1414 2.186499 3.142517       3.156545 0.30 
1 1 1 -14 13 7  o 56.67814 1.279876  448.9764       20.26723 18.66686      -130.1 462.6866       30.25439 437.8152       27.29752 57.48978 1.886146 55.93015 1.749043 1.559639       2.572294 0.04 
1 1 1 -14 13 8  o 119.5604 1.603167  1998.496       53.55215 48.93431      94.0   2057.802       78.52804 1946.938       73.21877 121.2685 2.317746 117.9647 2.221568 3.303864       3.210500 0.23 
1 1 1 -14 13 9  o 101.8033 1.711142  1449.181       48.66972 67.07469      -74.3  1280.276       83.32825 1536.636       59.96010 95.52889 3.126310 104.8083 2.047650 -9.279457      3.737202 0.27 
1 1 1 -14 13 10 o 64.53620 1.289617  582.1596       23.25278 53.51971      75.4   682.5718       36.91758 516.1282       29.93748 69.83137 1.893970 60.72490 1.766442 9.106468       2.589873 0.14 
1 1 1 -14 13 11 f 75.50642 1.811295  797.4249       38.21060 20.30145      -26.2  0.000000       0.000000 797.4249       38.21060 ?        ?        75.50642 1.811295 ?              ?        0.07 
1 1 1 -14 13 12 o 219.3920 2.207442  6737.278       135.3072 31.00567      90.6   6767.835       216.8833 6717.807       173.1316 219.5484 3.535780 218.9349 2.830418 0.6134186      4.529129 0.30 
1 1 1 -14 13 13 o 54.47455 1.444257  415.2123       21.96169 22.39256      63.4   377.9336       44.10076 427.5059       25.32531 51.81802 3.059792 55.26276 1.642076 -3.444740      3.472570 0.06 
1 1 1 -14 13 14 o 57.49129 1.587659  462.6333       25.47734 48.49438      -44.7  464.8692       34.24165 459.8606       38.13235 57.58497 2.131990 57.24761 2.389358 0.3373566      3.202251 0.13 
1 1 1 -14 13 15 o 65.21250 1.755199  595.4656       31.95016 36.05479      66.6   0.000000       0.000000 595.4656       31.95016 ?        ?        65.21250 1.755199 ?              ?        0.11 
1 1 1 -14 13 16 o 85.57557 1.263438  1023.962       30.20750 12.18625      163.9  1102.046       53.99421 988.3885       36.44469 88.69718 2.178846 84.05608 1.551866 4.641106       2.675006 0.05 
1 1 1 -14 13 17 o 80.77357 1.278546  912.3947       28.85336 28.53700      72.6   964.5278       54.15197 891.7264       34.09647 82.91274 2.340005 79.83519 1.528637 3.077553       2.795058 0.11 
1 1 1 -14 13 18 o 30.10430 1.346726  127.0250       11.29842 41.42319      -43.9  109.8656       23.06922 132.4398       12.95904 27.78962 3.019747 30.72729 1.514180 -2.937675      3.378108 0.06 
1 1 1 -14 13 19 o 52.03742 1.212959  378.7652       17.63489 40.13210      -118.3 423.6074       24.80828 332.9616       25.07282 54.98066 1.616769 48.71395 1.845547 6.266708       2.453566 0.11 
1 1 1 -14 13 20 o 35.41562 1.159156  175.6367       11.45413 22.84754      -59.5  165.9625       16.14504 185.4402       16.25267 34.37819 1.686056 36.35265 1.604163 -1.974461      2.327257 0.04 
1 1 1 -14 13 21 o 30.14646 1.269544  127.4304       10.66895 6.699810      -109.7 117.8846       14.20732 139.7748       16.15622 28.94116 1.765455 31.51323 1.843045 -2.572069      2.552184 0.01 
1 1 1 -14 13 22 o 77.03085 1.438172  831.5359       30.95184 32.84344      127.4  865.1031       57.96345 818.1465       36.60810 78.23019 2.655823 76.35721 1.715996 1.872986       3.161968 0.16 
1 1 1 -14 13 23 o 26.67930 1.380793  100.0792       10.25732 13.72381      78.7   96.61938       13.24738 105.2586       16.20863 26.14915 1.824715 27.24126 2.146993 -1.092110      2.817653 0.03 
1 1 1 -14 13 24 o 15.03659 2.061439  32.52050       8.432519 8.202713      59.2   37.76787       10.53657 23.17176       14.06388 16.14828 2.408983 12.54196 3.735416 3.606323       4.444832 0.01 
1 1 1 -14 13 25 o 38.77477 1.500007  211.9730       16.21935 9.728635      52.7   229.1672       19.08890 167.3297       30.75879 40.26699 1.700591 33.83793 3.295221 6.429062       3.708165 0.04 
1 1 1 -14 13 26 o 34.03419 1.397034  163.4739       13.25589 15.65081      -82.4  179.6929       17.51849 141.7481       20.27560 35.57853 1.767911 31.40092 2.327660 4.177608       2.922928 0.06 
1 1 1 -14 13 27 o 20.71264 1.441428  60.93083       8.289360 17.62406      -81.0  62.66947       9.503325 55.39983       16.95011 20.95864 1.635887 19.10203 3.295017 1.856611       3.678758 0.04 
1 1 1 -14 13 28 o 14.58456 1.814769  30.89087       7.235276 1.860981      53.3   38.51782       8.132919 1.948459       15.84303 16.30791 1.815754 8.555611 3.677778 7.752298       4.101586 0.00 
1 1 1 -14 13 29 o 35.29501 1.257130  177.0492       12.37686 3.958647      -156.4 198.6423       14.99515 130.8949       21.92294 37.28831 1.442071 29.44048 2.695150 7.847834       3.056698 0.02 
1 1 1 -14 13 30 o 18.34812 3.817267  57.00941       18.93038 2.486214      44.1   0.000000       0.000000 57.00941       18.93038 ?        ?        18.34812 3.817267 ?              ?        0.01 
1 1 1 -14 13 31 o 8.997397 2.497037  12.86910       6.498112 15.10475      140.7  13.94176       7.120706 7.527265       15.89053 9.323019 2.623671 8.792109 3.728370 0.5309105      4.558990 0.02 
1 1 1 -14 13 32 o 10.97383 3.509437  21.66543       12.15586 11.60984      -54.9  30.75672       14.30787 -1.923088      23.04690 12.84941 3.752279 8.597921 3.993054 4.251484       5.479423 0.02 
1 1 1 -14 13 33 o 9.447384 3.599108  15.94589       13.16695 12.65144      63.5   15.94589       13.16695 0.000000       0.000000 9.447384 3.599108 ?        ?        ?              ?        0.02 
1 1 1 -14 13 34 o 8.864705 3.595834  13.85813       13.88585 12.93736      -107.1 13.85813       13.88585 0.000000       0.000000 8.864705 3.595834 ?        ?        ?              ?        0.02 
1 1 1 -14 14 1  o 76.26115 1.547239  812.9871       32.96640 73.00223      -52.3  784.5130       54.22677 829.6804       41.52011 74.82259 2.597943 77.00134 1.931489 -2.178757      3.237276 0.19 
1 1 1 -14 14 2  o 116.9127 1.613820  1910.853       52.71419 16.24185      9.5    1941.906       75.95844 1882.003       73.21544 117.8130 2.307660 115.9853 2.259377 1.827698       3.229564 0.07 
1 1 1 -14 14 3  o 60.15508 1.320321  505.7601       22.19028 53.55217      -100.4 503.2486       32.34415 507.9934       30.50053 59.95718 1.933356 60.24704 1.814077 -0.2898598     2.651178 0.11 
1 1 1 -14 14 4  o 116.4483 1.860688  1896.228       60.53654 17.70954      65.0   1927.183       75.11619 1838.869       102.2500 117.3641 2.290802 114.5151 3.199008 2.848961       3.934645 0.08 
1 1 1 -14 14 5  o 39.62203 1.343535  219.6798       14.85142 41.91853      90.1   239.9385       22.42641 203.8559       19.82035 41.37450 1.945514 38.13508 1.865934 3.239418       2.695688 0.06 
1 1 1 -14 14 6  o 44.35670 1.327497  275.2505       16.43291 33.63029      -158.6 256.4122       24.09625 291.6295       22.46835 42.76780 2.022338 45.63403 1.765598 -2.866226      2.684620 0.06 
1 1 1 -14 14 7  o 138.8989 2.037250  2698.801       79.05947 57.67075      -121.6 2759.658       99.29377 2593.400       130.6746 140.4042 2.531227 135.9445 3.443249 4.459671       4.273532 0.30 
1 1 1 -14 14 8  o 110.2702 1.541660  1700.021       47.49606 71.10101      125.1  1838.800       71.91168 1592.638       63.25675 114.6300 2.245384 106.6915 2.122102 7.938477       3.089509 0.31 
1 1 1 -14 14 9  o 84.20856 1.217383  991.1284       28.64140 56.25308      -76.7  1029.414       48.93057 971.1733       35.32564 85.77724 2.041726 83.34399 1.517068 2.433243       2.543647 0.20 
1 1 1 -14 14 10 f 54.25639 1.130698  411.4326       17.13991 63.87907      112.0  359.7221       29.69151 437.2766       20.99048 50.65803 2.102414 55.92876 1.343311 -5.270729      2.494920 0.16 
1 1 1 -14 14 11 o 54.18145 1.253501  410.3591       18.97519 37.79051      10.4   345.0864       44.19364 425.1122       21.01045 49.49361 3.213319 55.14353 1.363735 -5.649914      3.490729 0.10 
1 1 1 -14 14 12 o 105.6540 1.722901  1561.452       50.85773 23.07548      -87.5  1514.599       91.46671 1582.420       61.18842 103.8475 3.156172 106.3308 2.059679 -2.483292      3.768779 0.12 
1 1 1 -14 14 13 o 86.99911 1.253919  1058.129       30.47861 35.82255      -178.0 1068.261       52.25475 1052.905       37.52236 87.35146 2.141138 86.76691 1.547837 0.5845413      2.642020 0.14 
1 1 1 -14 14 14 o 51.42527 1.181745  369.7020       16.97896 29.15128      -60.8  380.2606       32.98795 365.8968       19.80356 52.05381 2.273740 51.13410 1.387469 0.9197121      2.663637 0.07 
1 1 1 -14 14 15 o 41.90687 1.720113  246.1626       20.09689 18.70134      121.3  228.1581       28.67598 263.5414       28.17328 40.25649 2.562905 43.30348 2.337310 -3.046993      3.468645 0.04 
1 1 1 -14 14 16 o 46.44467 1.504492  302.0913       19.49679 33.29223      26.6   288.5587       36.78420 307.3784       22.99210 45.23169 2.926476 46.82834 1.760488 -1.596649      3.415199 0.07 
1 1 1 -14 14 17 o 48.36806 1.233686  327.3880       16.65788 34.33593      -66.0  307.3170       32.73355 334.4024       19.35095 46.72835 2.516559 48.87004 1.418759 -2.141693      2.888935 0.08 
1 1 1 -14 14 18 o 42.21187 1.478855  249.6785       17.41404 31.38888      170.0  232.7166       29.93567 258.3540       21.40916 40.60975 2.652969 42.90979 1.789727 -2.300037      3.200214 0.07 
1 1 1 -14 14 19 o 16.33674 1.545643  37.70114       6.970921 32.35569      83.1   34.93638       9.188683 41.44994       10.69967 15.63295 2.161563 17.02894 2.308289 -1.395988      3.162365 0.03 
1 1 1 -14 14 20 o 36.82302 1.182880  189.9172       12.15366 0.8319602     -56.6  224.1361       17.84565 160.3163       16.59785 39.96503 1.601481 33.77033 1.765290 6.194702       2.383483 0.00 
1 1 1 -14 14 21 o 15.45401 3.040515  34.93696       12.66020 18.00134      49.4   0.000000       0.000000 34.93696       12.66020 ?        ?        15.45401 3.040515 ?              ?        0.02 
1 1 1 -14 14 22 o 40.05856 1.230262  224.9971       13.75272 18.76274      149.9  238.1801       18.76701 209.7060       20.21181 41.15919 1.635245 38.57545 1.881025 2.583740       2.492445 0.05 
1 1 1 -14 14 23 o 30.55609 1.304828  131.2060       11.11376 22.41479      -87.2  140.2776       14.62075 118.7908       17.10429 31.53929 1.665131 28.92551 2.131446 2.613777       2.704760 0.06 
1 1 1 -14 14 24 o 8.922235 2.709221  11.45981       7.345747 25.17970      17.8   19.56535       9.001152 -4.702916      12.71055 11.47006 2.827177 7.059993 3.154377 4.410065       4.235921 0.02 
1 1 1 -14 14 25 o 35.43925 1.351935  176.9667       13.36146 20.66475      -139.2 210.4189       17.80483 133.8411       20.21590 38.56785 1.656208 30.52363 2.389568 8.044222       2.907415 0.08 
1 1 1 -14 14 26 o 16.85467 2.578826  41.85452       11.75821 20.69335      71.7   41.85452       11.75821 0.000000       0.000000 16.85467 2.578826 ?        ?        ?              ?        0.04 
1 1 1 -14 14 27 o 40.31892 1.173049  229.3770       13.20000 7.901870      -34.8  249.9258       15.94731 184.6648       23.52382 42.01603 1.360299 35.61800 2.377504 6.398029       2.739149 0.04 
1 1 1 -14 14 28 o 9.689310 2.295089  14.24058       6.116806 18.84657      164.0  12.44558       6.633399 24.43703       15.80986 9.044311 2.527684 12.33167 4.007566 -3.287356      4.738119 0.03 
1 1 1 -14 14 29 o 18.21239 2.028162  49.00307       10.14514 13.62310      -10.0  54.90445       12.38820 36.98590       17.67797 19.10688 2.371521 14.62424 4.140331 4.482639       4.771420 0.04 
1 1 1 -14 14 30 o 9.192611 2.546243  13.33198       6.763998 5.029953      25.0   12.61221       7.419343 16.87478       16.46055 8.942918 2.724233 10.42947 4.011396 -1.486554      4.848994 0.01 
1 1 1 -14 14 31 o 8.957520 3.272761  12.66983       10.66359 7.827106      106.3  19.88508       13.92189 2.427736       16.58695 10.61546 3.756676 8.154523 3.625936 2.460935       5.221113 0.01 
1 1 1 -14 14 32 o 8.375866 3.311985  10.34686       11.47388 5.401088      153.6  5.960964       13.14225 24.40622       23.53008 7.861559 3.363961 11.00087 4.593050 -3.139309      5.693183 0.01 
1 1 1 -14 14 33 o 15.93216 3.141280  44.95688       13.48555 7.374492      -156.2 58.79998       15.39036 -0.8135408     27.98494 18.29092 3.123703 8.766787 4.171381 9.524136       5.211328 0.02 
1 1 1 -14 14 34 o 7.832277 3.399719  7.531403       13.80012 6.856374      -56.4  7.531403       13.80012 0.000000       0.000000 7.832277 3.399719 ?        ?        ?              ?        0.01 
1 1 1 -14 15 1  o 55.60351 1.627592  432.6280       25.25753 100.9971      -121.7 494.0446       51.89524 413.5638       28.91307 59.29548 3.143764 54.34612 1.907166 4.949360       3.677028 0.20 
1 1 1 -14 15 2  o 116.4832 1.614393  1896.988       52.53920 71.64658      126.1  1927.247       75.83268 1869.055       72.85975 117.3578 2.312776 115.5772 2.256341 1.780647       3.231100 0.30 
1 1 1 -14 15 3  o 91.66180 1.448850  1174.495       37.10417 38.05677      153.2  1254.648       55.26979 1108.735       50.06228 94.70336 2.088871 89.03080 2.012610 5.672562       2.900686 0.13 
1 1 1 -14 15 4  o 113.5509 2.211846  1804.104       70.17081 65.88608      16.8   0.000000       0.000000 1804.104       70.17081 ?        ?        113.5509 2.211846 ?              ?        0.28 
1 1 1 -14 15 5  o 156.3814 1.917914  3420.520       83.79634 61.77921      110.1  3479.907       121.2167 3366.164       115.9692 157.6291 2.752423 155.0423 2.677206 2.586792       3.839696 0.36 
1 1 1 -14 15 6  f 206.6524 3.354067  5989.262       193.6524 19.61619      147.8  5989.262       193.6524 0.000000       0.000000 206.6524 3.354067 ?        ?        ?              ?        0.16 
1 1 1 -14 15 7  o 86.13665 1.395156  1037.208       33.57544 24.67754      -89.4  1014.794       48.33370 1058.110       46.67538 85.16698 2.031271 86.97254 1.920856 -1.805565      2.795667 0.09 
1 1 1 -14 15 8  o 44.73586 1.138158  279.8900       14.21400 27.34884      13.2   257.2757       25.17205 290.4763       17.22253 42.82692 2.110232 45.56398 1.354400 -2.737064      2.507485 0.05 
1 1 1 -14 15 9  o 71.30719 1.163660  710.6963       23.18303 73.91171      177.6  870.1680       43.30072 646.6151       27.44849 78.86313 1.965216 68.00648 1.444633 10.85665       2.439065 0.23 
1 1 1 -14 15 10 o 46.89319 1.150486  307.3601       15.07308 27.17245      -160.7 278.6513       27.67329 319.4700       17.97315 44.55920 2.229949 47.78406 1.347610 -3.224854      2.605518 0.06 
1 1 1 -14 15 11 o 120.0829 1.843397  2017.510       61.84590 72.96899      -39.3  2161.803       117.4704 1962.177       72.74388 124.0283 3.393164 118.3860 2.199305 5.642372       4.043575 0.37 
1 1 1 -14 15 12 o 93.55690 1.658122  1224.387       43.34143 61.01455      -85.3  1322.481       84.20061 1189.028       50.55300 97.01857 3.110363 92.17109 1.963095 4.847481       3.678057 0.25 
1 1 1 -14 15 13 o 63.32392 1.192016  560.5903       21.08924 49.46640      87.9   570.0825       39.54557 556.8178       24.93015 63.75949 2.223347 63.10075 1.414098 0.6587448      2.634947 0.14 
1 1 1 -14 15 14 o 41.31096 1.229850  238.8250       14.17897 21.04448      -72.6  201.5777       29.61678 249.9005       16.15004 37.79439 2.825229 42.25004 1.369967 -4.455650      3.139861 0.04 
1 1 1 -14 15 15 o 82.02127 1.579902  941.3113       36.20491 36.46054      -149.3 983.5058       68.41051 924.8954       42.67040 83.62455 2.932587 81.27581 1.879120 2.348740       3.482982 0.14 
1 1 1 -14 15 16 o 83.54466 1.493759  976.6146       34.86663 24.15017      70.9   921.9047       54.17681 1015.296       45.55428 81.03267 2.395629 85.13864 1.915101 -4.105972      3.067026 0.10 
1 1 1 -14 15 17 f 84.82799 1.777296  1007.866       42.12208 31.95404      -37.2  993.8494       56.55417 1025.329       63.12532 84.10957 2.409106 85.38230 2.649420 -1.272728      3.580952 0.14 
1 1 1 -14 15 18 o 67.71648 1.299072  641.6045       24.57754 42.20436      126.4  637.6555       51.60598 642.7629       27.95101 67.26472 2.751819 67.76172 1.476394 -0.4970016     3.122859 0.15 
1 1 1 -14 15 19 o 70.46322 1.507975  695.3387       29.68708 32.00563      105.4  0.000000       0.000000 695.3387       29.68708 ?        ?        70.46322 1.507975 ?              ?        0.13 
1 1 1 -14 15 20 o 34.25296 1.710882  164.9478       16.32120 19.35390      -165.0 0.000000       0.000000 164.9478       16.32120 ?        ?        34.25296 1.710882 ?              ?        0.04 
1 1 1 -14 15 21 o 26.25710 1.355110  96.86460       9.907415 8.211164      9.0    103.0995       13.23141 88.90758       14.94741 27.03950 1.761026 25.03874 2.157723 2.000757       2.785136 0.01 
1 1 1 -14 15 22 o 11.76374 2.170816  20.13673       6.871977 33.55444      -17.2  13.56002       8.195534 35.71030       12.61150 9.680090 2.843471 15.58320 3.005594 -5.903108      4.137502 0.03 
1 1 1 -14 15 23 o 33.64062 1.282448  159.0718       12.03146 10.11856      -141.6 168.5841       16.00301 146.7047       18.24711 34.56203 1.662136 32.15046 2.041954 2.411568       2.632921 0.03 
1 1 1 -14 15 24 o 29.92461 1.378174  126.2195       11.49147 11.01829      -14.8  143.5153       15.05595 102.0830       17.78584 31.84176 1.698535 26.64921 2.414989 5.192547       2.952489 0.03 
1 1 1 -14 15 25 o 29.61830 1.431373  123.9814       11.80963 5.489114      111.0  143.8183       15.33617 95.08163       18.51089 31.82219 1.731470 25.56409 2.629147 6.258102       3.148080 0.02 
1 1 1 -14 15 26 o 41.50754 1.337950  243.4879       15.49566 4.003304      135.9  250.4946       20.23178 233.5451       24.10082 41.93937 1.730355 40.28474 2.149091 1.654636       2.759116 0.02 
1 1 1 -14 15 27 o 15.74452 1.823003  35.95931       7.871133 14.03539      -177.5 35.95931       7.871133 0.000000       0.000000 15.74452 1.823003 ?        ?        ?              ?        0.03 
1 1 1 -14 15 28 o 7.303349 2.551228  7.342467       6.406116 7.981562      8.6    8.641662       7.076616 1.444715       15.07758 7.807697 2.683810 8.167733 3.549390 -0.3600359     4.449832 0.01 
1 1 1 -14 15 29 o 16.85852 1.706855  41.55460       7.928814 16.31668      -15.7  49.54856       9.057958 15.35356       16.39867 18.38484 1.785911 10.29431 3.991930 8.090528       4.373212 0.04 
1 1 1 -14 15 30 o 13.55485 2.172435  28.14862       7.949418 10.03329      135.3  34.52935       8.983545 5.121790       17.06591 15.01884 2.206671 8.663915 3.770470 6.354925       4.368734 0.02 
1 1 1 -14 15 31 o 9.271829 3.356420  14.29857       11.17984 8.602448      47.0   21.01573       13.18857 -2.853122      21.07455 10.75832 3.664792 8.254734 3.828403 2.503587       5.299751 0.01 
1 1 1 -14 15 32 o 6.154656 2.822838  -2.941590      11.00996 11.54869      173.0  0.9369344E-01  12.59636 -12.76648      22.66258 6.887936 3.103724 7.561535 3.639205 -0.6735992     4.782981 0.01 
1 1 1 -14 15 33 o 7.292167 3.248848  3.297708       13.38330 12.15189      -36.4  3.297708       13.38330 0.000000       0.000000 7.292167 3.248848 ?        ?        ?              ?        0.01 
1 1 1 -14 16 1  o 126.3836 1.698376  2233.553       59.97017 25.11263      -119.1 2248.664       86.06878 2219.294       83.60609 126.7441 2.430564 125.9193 2.376483 0.8247757      3.399311 0.11 
1 1 1 -14 16 2  o 191.7589 2.595140  5148.923       139.0360 51.78617      140.0  5429.334       256.8965 5032.762       165.3448 196.3904 4.681955 189.4835 3.123262 6.906891       5.628097 0.34 
1 1 1 -14 16 3  o 72.70856 1.370239  738.9980       27.83510 63.59721      16.1   706.3038       39.44104 771.4406       39.28894 71.02789 1.989466 74.24055 1.895718 -3.212654      2.748040 0.17 
1 1 1 -14 16 4  o 61.60985 1.343986  530.6013       23.13426 37.03586      87.8   541.1256       33.78334 521.3083       31.74525 62.16491 1.947523 61.02098 1.864226 1.143936       2.695956 0.09 
1 1 1 -14 16 5  o 66.85688 1.551626  624.9812       28.98305 20.09637      -105.0 582.1564       35.64701 708.5061       49.78332 64.47696 1.981177 71.08823 2.510485 -6.611267      3.198062 0.06 
1 1 1 -14 16 6  o 108.8104 1.548359  1655.494       47.07093 28.02041      -39.0  1656.440       67.89437 1654.618       65.31712 108.7866 2.233817 108.7345 2.150052 0.5207825E-01  3.100429 0.13 
1 1 1 -14 16 7  o 121.9479 1.908305  2080.512       65.01790 72.51420      118.1  2085.081       80.67870 2072.046       109.8146 122.0334 2.366297 121.4889 3.238175 0.5445633      4.010628 0.35 
1 1 1 -14 16 8  o 57.58591 1.141972  463.5038       18.37311 107.1644      59.4   447.0385       31.87312 471.6979       22.48477 56.48446 2.022957 58.08512 1.385520 -1.600666      2.451942 0.26 
1 1 1 -14 16 9  o 75.84830 1.294391  804.2617       27.42978 37.57258      160.2  898.3323       61.15344 780.5692       30.69023 80.01102 2.739690 74.71465 1.470224 5.296379       3.109254 0.12 
1 1 1 -14 16 10 o 41.93207 1.349786  246.0923       15.79268 14.03997      -157.7 202.6141       27.41037 267.6970       19.32207 37.93489 2.601976 43.72084 1.584430 -5.785946      3.046424 0.03 
1 1 1 -14 16 11 o 99.01164 1.320878  1370.689       36.53926 46.19030      -43.0  1452.398       63.78172 1330.772       44.57967 101.8352 2.241753 97.53619 1.635913 4.298965       2.775188 0.20 
1 1 1 -14 16 12 o 52.06923 1.388427  379.4120       20.18029 43.00416      60.4   355.7274       33.90143 392.4102       25.11453 50.32403 2.418269 52.93120 1.700460 -2.607170      2.956280 0.10 
1 1 1 -14 16 13 o 80.96149 1.357909  916.6804       30.71568 35.76714      66.5   889.3566       68.08978 923.6613       34.41646 79.50697 3.071025 81.25813 1.515963 -1.751160      3.424812 0.14 
1 1 1 -14 16 14 o 102.7041 1.730808  1476.433       49.66466 16.01083      179.6  1508.106       92.09491 1463.444       58.97516 103.5078 3.188380 102.2086 2.065241 1.299156       3.798814 0.08 
1 1 1 -14 16 15 o 79.57555 1.473779  885.9998       32.76596 29.76737      37.5   992.2302       56.11547 831.0450       40.36094 84.06802 2.391567 77.03014 1.875382 7.037880       3.039186 0.12 
1 1 1 -14 16 16 o 53.59161 1.259686  401.7460       18.86123 31.96610      -52.3  360.3442       38.94946 414.4286       21.55741 50.55252 2.768270 54.40279 1.419501 -3.850266      3.110997 0.09 
1 1 1 -14 16 17 o 90.75181 1.348358  1152.497       34.18781 23.68212      52.7   1123.090       62.45314 1165.080       40.85243 89.36395 2.503856 91.21341 1.603055 -1.849464      2.973059 0.11 
1 1 1 -14 16 18 o 103.3460 2.107313  1499.202       60.84620 47.07279      85.3   1563.870       91.50773 1447.950       81.46434 105.2071 3.116600 101.3131 2.880929 3.894020       4.244166 0.27 
1 1 1 -14 16 19 o 13.14402 3.466149  25.39296       12.90855 36.66351      -70.0  0.000000       0.000000 25.39296       12.90855 ?        ?        13.14402 3.466149 ?              ?        0.03 
1 1 1 -14 16 20 o 23.25403 1.405361  76.05546       9.087929 5.333232      173.5  89.04907       12.50712 61.52158       13.22767 25.11947 1.793925 20.76993 2.319012 4.349543       2.931891 0.01 
1 1 1 -14 16 21 o 33.81567 1.251820  160.4796       11.80648 7.512911      -131.1 182.2018       16.42565 137.2609       16.98203 35.97776 1.638396 31.16147 1.960502 4.816296       2.554977 0.02 
1 1 1 -14 16 22 o 18.03722 1.624556  46.13664       8.099180 6.125022      59.2   56.88078       10.13687 27.17025       13.46823 20.00583 1.833963 13.47433 3.534406 6.531498       3.981890 0.01 
1 1 1 -14 16 23 f 8.146723 2.528909  9.452469       6.356678 41.48815      122.0  8.260016       7.383217 12.86866       12.49673 7.939282 2.740832 9.996599 3.557063 -2.057317      4.490530 0.03 
1 1 1 -14 16 24 o 17.54180 1.785616  43.99757       8.629448 17.56461      -96.1  46.67128       10.60009 38.74343       14.85949 17.98193 2.152627 15.98332 3.430230 1.998614       4.049726 0.03 
1 1 1 -14 16 25 o 26.60865 1.479720  100.3710       10.95719 19.75850      -11.2  108.9282       13.97550 86.71880       17.65227 27.62162 1.821114 24.33711 2.638242 3.284506       3.205741 0.06 
1 1 1 -14 16 26 o 8.585233 2.284096  11.04973       5.574055 5.846566      5.6    11.34759       6.087627 9.504473       13.86558 8.700089 2.417770 9.343142 3.657077 -0.6430521     4.384042 0.01 
1 1 1 -14 16 27 o 11.78143 2.299317  20.94608       7.296690 5.208020      -171.5 24.76611       8.302562 7.984055       15.29378 12.79429 2.411074 9.207691 3.759234 3.586595       4.465996 0.01 
1 1 1 -14 16 28 o 24.33821 1.602051  85.55855       10.83313 9.580756      54.0   85.55855       10.83313 0.000000       0.000000 24.33821 1.602051 ?        ?        ?              ?        0.04 
1 1 1 -14 16 29 o 19.05316 1.657956  53.10303       8.737942 14.39808      -88.3  63.31578       10.17965 24.51283       17.03218 20.75104 1.772793 11.79264 4.156802 8.958398       4.519049 0.04 
1 1 1 -14 16 30 o 12.35798 3.297191  26.49883       11.59470 10.11070      -175.4 24.98067       13.56643 30.61281       22.33246 11.73505 3.702132 12.26264 4.683475 -0.5275860     5.969985 0.02 
1 1 1 -14 16 31 o 6.146211 2.820063  -3.424562      11.00286 5.746399      69.5   -5.334702      13.09466 1.163020       20.29335 6.459699 3.003371 8.355336 3.832260 -1.895637      4.868927 0.01 
1 1 1 -14 16 32 o 6.162724 2.897267  -6.439617      12.75728 7.667204      0.4    -6.439617      12.75728 0.000000       0.000000 6.162724 2.897267 ?        ?        ?              ?        0.01 
1 1 1 -14 17 1  o 52.79841 1.383167  389.9817       20.38601 12.33402      173.6  406.9345       29.72392 374.9249       28.01248 53.89517 1.977344 51.73185 1.941574 2.163319       2.771209 0.02 
1 1 1 -14 17 2  o 65.92817 1.371970  607.6362       25.27123 58.96452      -60.8  576.3934       35.83683 638.5399       35.64180 64.15309 2.001857 67.53513 1.890805 -3.382042      2.753647 0.14 
1 1 1 -14 17 3  o 131.8219 1.989144  2431.314       73.25961 93.14973      65.2   2433.505       90.90125 2427.254       123.7457 131.8252 2.468088 131.4751 3.371586 0.3500366      4.178403 0.42 
1 1 1 -14 17 4  o 88.36683 1.704902  1092.129       42.09199 40.23001      61.1   1096.752       79.71210 1090.341       49.56586 88.35938 3.234404 88.27411 2.009734 0.8527374E-01  3.807939 0.14 
1 1 1 -14 17 5  f 148.6917 1.860408  3093.036       77.28690 96.23415      -87.9  3148.280       111.9230 3042.684       106.8535 149.8981 2.672467 147.3754 2.595094 2.522720       3.725130 0.50 
1 1 1 -14 17 6  o 105.0106 1.534720  1542.025       45.02699 96.62695      98.0   1697.683       69.04189 1426.821       59.39661 110.1192 2.244082 100.9663 2.105594 9.152939       3.077244 0.38 
1 1 1 -14 17 7  o 27.22599 1.323176  103.8757       10.03482 24.95590      -76.0  125.8996       20.44097 96.88266       11.51830 29.87837 2.470758 26.27308 1.576408 3.605284       2.930820 0.03 
1 1 1 -14 17 8  o 33.99154 1.991208  162.2626       18.82747 20.62503      129.1  130.1474       28.16604 188.2029       25.31388 30.25438 3.390418 36.56670 2.492680 -6.312326      4.208134 0.03 
1 1 1 -14 17 9  o 24.21110 1.601026  82.34869       10.76909 61.69929      24.2   49.04193       21.57237 93.40409       12.42851 18.29012 4.295259 25.78020 1.735642 -7.490084      4.632677 0.07 
1 1 1 -14 17 10 o 52.58505 1.159707  386.5618       17.03811 43.56649      -117.4 434.6910       33.05938 369.1543       19.88198 55.67461 2.129256 51.36079 1.386803 4.313820       2.541054 0.10 
1 1 1 -14 17 11 o 48.61211 1.192065  330.3890       16.19031 55.34497      155.8  338.3702       32.84992 327.8283       18.60719 49.07606 2.403125 48.39719 1.377501 0.6788712      2.769931 0.12 
1 1 1 -14 17 12 o 26.22983 1.398571  96.50009       10.21217 21.43478      -134.3 129.5097       28.40111 91.59854       10.94413 30.14760 3.432965 25.54164 1.540799 4.605965       3.762886 0.03 
1 1 1 -14 17 13 o 97.10073 1.696258  1319.720       46.01774 38.26589      111.7  1452.724       90.74713 1273.679       53.39178 101.5710 3.201807 95.35474 2.004109 6.216240       3.777304 0.18 
1 1 1 -14 17 14 o 87.76878 1.507274  1077.986       36.96094 16.19688      129.5  1176.575       61.57743 1022.462       46.21137 91.54003 2.409781 85.43050 1.936088 6.109528       3.091194 0.07 
1 1 1 -14 17 15 o 50.42165 1.298729  355.9028       18.28036 39.74439      19.5   333.0552       46.13675 360.1577       19.90988 48.46574 3.429375 50.71314 1.406555 -2.247398      3.706618 0.10 
1 1 1 -14 17 16 o 64.16518 1.256794  576.0166       22.53068 12.64600      -178.8 694.1083       49.11175 544.5373       25.35644 70.23472 2.506800 62.37122 1.455101 7.863495       2.898511 0.04 
1 1 1 -14 17 17 o 36.93946 1.369054  191.2699       14.10490 38.67351      -147.0 277.1004       39.61036 178.8061       15.09431 44.17120 3.232030 35.69971 1.516801 8.471481       3.570252 0.08 
1 1 1 -14 17 18 o 63.82621 1.461558  570.6739       26.06310 12.47298      -148.3 0.000000       0.000000 570.6739       26.06310 ?        ?        63.82621 1.461558 ?              ?        0.05 
1 1 1 -14 17 19 o 32.98932 1.294001  152.6675       11.90353 18.45453      100.0  153.1827       15.82978 151.9970       18.05761 32.99188 1.723318 32.82516 1.978166 0.1667213      2.623540 0.04 
1 1 1 -14 17 20 o 30.61636 1.527207  131.8834       13.02234 27.53479      48.9   118.2775       14.45769 190.3800       29.97781 28.94907 1.796381 36.47977 2.966877 -7.530697      3.468334 0.06 
1 1 1 -14 17 21 o 38.36032 1.229976  206.5846       13.16522 24.19242      145.1  223.7074       18.54943 189.2047       18.68821 39.83838 1.670255 36.59734 1.833550 3.241032       2.480253 0.08 
1 1 1 -14 17 22 o 22.08635 1.444205  68.89376       8.862878 37.73790      -34.2  70.85346       11.38815 65.88364       14.11402 22.32469 1.842196 21.38999 2.403250 0.9347000      3.028085 0.08 
1 1 1 -14 17 23 f 17.65857 1.686054  44.44263       8.217489 17.67448      49.5   55.58971       10.45210 26.39982       13.29765 19.71355 1.922084 13.18873 3.536498 6.524813       4.025074 0.03 
1 1 1 -14 17 24 o 8.809093 2.664563  11.35106       7.115086 29.95248      -156.1 3.580026       8.484066 29.77323       13.06277 6.997254 2.820612 13.93891 3.387823 -6.941660      4.408310 0.03 
1 1 1 -14 17 25 o 10.37623 2.668499  16.32003       7.779294 3.486313      -40.7  23.15028       9.652460 3.661020       13.14073 12.31991 2.859484 8.227485 3.433559 4.092421       4.468330 0.00 
1 1 1 -14 17 26 o 13.54819 1.801255  26.76335       6.649388 8.971562      -95.4  32.35649       7.421901 4.013431       14.96846 14.91114 1.819145 8.598822 3.631167 6.312323       4.061362 0.02 
1 1 1 -14 17 27 o 22.53402 1.449610  72.83965       9.078012 19.22342      82.0   92.72620       10.69576 21.60769       17.16731 25.40613 1.513685 11.62032 4.165272 13.78581       4.431787 0.07 
1 1 1 -14 17 28 o 5.853665 2.367748  2.814108       6.001274 17.93169      -103.7 3.228893       6.498628 0.4111998      15.64153 6.116881 2.467589 7.999722 3.540999 -1.882841      4.315979 0.02 
1 1 1 -14 17 29 o 12.60193 3.698121  28.32152       13.86830 10.29172      -102.2 28.32152       13.86830 0.000000       0.000000 12.60193 3.698121 ?        ?        ?              ?        0.02 
1 1 1 -14 17 30 o 9.858547 3.487516  16.97168       11.99747 9.903255      53.3   18.17763       14.49790 14.35155       21.36989 10.12067 3.794177 9.903413 4.264427 0.2172527      5.707987 0.02 
1 1 1 -14 17 31 o 9.806479 3.703035  17.95882       13.86450 2.564510      100.7  17.95882       13.86450 0.000000       0.000000 9.806479 3.703035 ?        ?        ?              ?        0.00 
1 1 1 -14 18 1  o 72.14848 1.408665  727.8098       28.39525 50.81553      -115.1 755.5895       41.41363 703.1634       39.00813 73.45075 2.019988 70.85912 1.972292 2.591637       2.823170 0.13 
1 1 1 -14 18 2  o 123.7237 1.925193  2141.945       66.54848 37.91894      -16.9  2157.737       83.28657 2114.060       110.6760 124.1217 2.401687 122.6889 3.231586 1.432808       4.026320 0.18 
1 1 1 -14 18 3  o 18.87451 2.140037  50.50566       11.08623 33.81324      -126.8 50.64869       16.14841 50.37814       15.24699 18.73935 3.199099 18.71786 3.018155 0.2148819E-01  4.398124 0.02 
1 1 1 -14 18 4  o 175.1804 2.090087  4295.688       102.2965 19.29657      -105.6 4368.066       147.6910 4228.945       141.8253 176.4616 2.995663 173.6460 2.923332 2.815628       4.185674 0.14 
1 1 1 -14 18 5  o 122.4430 1.937689  2098.104       66.28708 65.92540      -43.5  2263.018       127.1449 2036.548       77.67932 126.8380 3.591503 120.5886 2.305624 6.249435       4.267879 0.32 
1 1 1 -14 18 6  o 80.92419 1.340854  915.6393       30.31592 84.64465      116.8  864.3393       60.11491 933.1354       35.10701 78.46555 2.746392 81.68218 1.538352 -3.216637      3.147887 0.28 
1 1 1 -14 18 7  o 59.64014 1.180351  497.2455       19.66802 12.54026      119.7  499.8719       34.51646 495.9827       23.93365 59.71703 2.071933 59.55396 1.438426 0.1630745      2.522296 0.03 
1 1 1 -14 18 8  f 86.77807 1.262279  1052.874       30.60386 57.38674      -63.0  1184.409       54.95695 993.7499       36.84550 91.96479 2.138899 84.28681 1.564638 7.677979       2.650091 0.22 
1 1 1 -14 18 9  o 21.20834 1.567384  63.26440       9.221747 26.54038      110.0  52.37302       22.60011 65.44002       10.10089 18.88810 4.369524 21.56020 1.690363 -2.672102      4.685090 0.03 
1 1 1 -14 18 10 o 53.48602 1.680398  400.7184       25.07979 29.87936      162.7  390.2452       34.88187 411.9266       36.08510 52.71002 2.374721 54.15536 2.390823 -1.445339      3.369767 0.08 
1 1 1 -14 18 11 o 64.07639 1.425023  574.3312       25.51119 15.80923      53.4   0.000000       0.000000 574.3312       25.51119 ?        ?        64.07639 1.425023 ?              ?        0.05 
1 1 1 -14 18 12 o 40.36514 2.160885  229.0284       24.28081 28.70744      -166.8 284.7393       43.03021 203.0032       29.41032 44.82305 3.462898 37.91223 2.796253 6.910816       4.450921 0.06 
1 1 1 -14 18 13 o 53.66923 1.245678  402.8762       18.67850 40.41205      -77.4  413.8669       40.07481 399.8260       21.11192 54.21352 2.653840 53.43738 1.415319 0.7761345      3.007656 0.11 
1 1 1 -14 18 14 o 33.06127 1.405035  153.2370       12.94870 24.11200      52.5   132.0301       34.66056 156.6769       13.95942 30.22699 4.219002 33.42287 1.498715 -3.195881      4.477290 0.04 
1 1 1 -14 18 15 o 126.4936 1.553536  2240.479       54.90358 14.78560      -46.7  2416.906       101.1356 2166.759       65.37572 131.0469 2.762272 124.3268 1.882092 6.720131       3.342517 0.10 
1 1 1 -14 18 16 o 47.58620 1.433179  317.3544       19.03255 18.23159      -121.4 0.000000       0.000000 317.3544       19.03255 ?        ?        47.58620 1.433179 ?              ?        0.05 
1 1 1 -14 18 17 o 5.338962 2.427619  -4.857464      7.917161 23.34750      -169.0 -29.27601      31.89048 -3.253613      8.173033 9.931432 4.640578 5.691986 2.537207 4.239446       5.288892 0.01 
1 1 1 -14 18 18 o 57.43661 1.295540  462.0920       20.78980 22.53814      60.3   472.2737       48.31134 459.7780       23.03141 57.65096 3.009805 57.25645 1.440889 0.3945160      3.336928 0.09 
1 1 1 -14 18 19 f 39.99984 1.145896  224.2823       12.79282 19.20661      -65.8  213.7659       19.23333 232.6262       17.13201 38.95600 1.771772 40.68670 1.509729 -1.730698      2.327758 0.06 
1 1 1 -14 18 20 o 21.40332 1.473315  64.64963       8.756494 20.80442      116.8  81.15981       11.72758 43.84882       13.16354 23.94461 1.765446 17.33364 2.814601 6.610968       3.322466 0.04 
1 1 1 -14 18 21 o 77.83187 1.860453  855.5145       40.45638 19.11696      -72.2  855.5145       40.45638 0.000000       0.000000 77.83187 1.860453 ?        ?        ?              ?        0.14 
1 1 1 -14 18 22 o 39.33865 1.408026  218.1239       15.45040 14.86912      -34.2  238.1947       19.43844 183.6892       25.46117 41.02867 1.699434 35.72068 2.568364 5.307987       3.079703 0.06 
1 1 1 -14 18 23 o 4.403932 2.031822  -4.445376      5.822674 13.46776      19.9   -1.858120      6.750830 -11.96173      11.50644 5.274559 2.330910 5.796371 2.733218 -0.5218129     3.592161 0.01 
1 1 1 -14 18 24 o 15.01446 2.851491  33.99817       11.52439 15.22109      -165.6 65.88534       20.27154 18.77116       14.00832 20.65652 3.645757 11.27556 3.777117 9.380957       5.249586 0.03 
1 1 1 -14 18 25 o 5.614112 2.471967  -1.460231      7.527703 14.86581      -163.4 4.359869       9.270934 -12.72251      12.89649 7.304686 2.947105 6.102477 2.882425 1.202209       4.122354 0.01 
1 1 1 -14 18 26 o 9.798200 2.299413  14.65391       6.185816 4.818961      -8.7   16.27384       6.799597 6.876739       14.89860 10.30286 2.406001 8.905012 3.680887 1.397847       4.397473 0.01 
1 1 1 -14 18 27 o 16.55922 1.757088  40.16951       8.005211 16.46319      -15.8  49.30259       9.065366 7.829113       17.05884 18.34579 1.791434 9.263236 3.892058 9.082555       4.284548 0.04 
1 1 1 -14 18 28 o 10.17501 2.545248  16.48829       7.216743 2.517945      -152.8 19.96647       8.089177 2.922587       15.97532 11.17087 2.634842 8.248159 3.617434 2.922709       4.475290 0.00 
1 1 1 -14 18 29 o 5.433351 2.577047  -9.216227      10.51355 2.662138      93.1   -12.50034      12.31554 -0.3920655     20.18745 5.665082 2.715033 8.368984 3.832441 -2.703902      4.696702 0.00 
1 1 1 -14 18 30 o 14.71263 3.332865  38.74900       13.38123 3.430259      78.7   50.31217       15.70274 8.083845       25.57170 16.66571 3.484703 9.401864 4.308392 7.263846       5.541245 0.01 
1 1 1 -14 19 1  o 58.71569 1.406094  482.0962       23.06637 32.02337      167.2  475.5027       33.09381 488.3258       32.16745 58.24471 2.036800 59.03368 1.953009 -0.7889671     2.821843 0.07 
1 1 1 -14 19 2  o 98.22929 1.529180  1349.558       41.96724 34.62999      161.7  1324.055       59.62293 1374.601       59.08203 97.23405 2.194745 99.07936 2.134329 -1.845314      3.061416 0.13 
1 1 1 -14 19 3  o 89.37446 2.053344  1118.337       51.27267 71.78083      -24.2  0.000000       0.000000 1118.337       51.27267 ?        ?        89.37446 2.053344 ?              ?        0.25 
1 1 1 -14 19 4  f 52.04912 1.943588  379.7420       28.21401 61.95735      -35.9  0.000000       0.000000 379.7420       28.21401 ?        ?        52.04912 1.943588 ?              ?        0.13 
1 1 1 -14 19 5  o 78.64594 1.340168  864.8951       29.44735 53.24547      -95.4  1008.905       64.34885 826.7485       33.11863 84.76757 2.720590 76.87971 1.541877 7.887856       3.127139 0.18 
1 1 1 -14 19 6  o 67.36716 1.646536  634.9673       30.99061 26.97366      63.7   762.1693       65.41942 598.1620       35.18963 73.58234 3.189739 65.33835 1.929798 8.243996       3.728076 0.08 
1 1 1 -14 19 7  o 30.75802 1.342570  132.5532       11.50956 52.41691      -116.6 142.6442       25.12020 129.8719       12.94868 31.75013 2.862536 30.43122 1.527871 1.318907       3.244765 0.07 
1 1 1 -14 19 8  o 25.41497 1.503321  90.67519       10.62693 43.04927      63.6   70.70250       24.08615 95.50288       11.84183 22.04420 4.060335 26.07393 1.633765 -4.029726      4.376701 0.05 
1 1 1 -14 19 9  o 68.19160 1.222858  650.2455       23.29795 14.21167      47.2   587.1436       41.10675 680.1080       28.27840 64.67881 2.278343 69.72559 1.451616 -5.046783      2.701488 0.05 
1 1 1 -14 19 10 o 81.45387 1.271732  927.9222       28.94132 21.05152      -173.4 931.7097       52.15373 926.2369       34.78936 81.48103 2.293244 81.35857 1.530496 0.1224594      2.757061 0.08 
1 1 1 -14 19 11 o 121.7176 3.499154  2091.143       118.8711 8.435610      -47.2  2091.143       118.8711 0.000000       0.000000 121.7176 3.499154 ?        ?        ?              ?        0.05 
1 1 1 -14 19 12 o 106.7236 1.406227  1593.822       41.93017 36.34962      -171.0 1817.799       79.17650 1506.524       49.43074 113.7697 2.490915 103.7181 1.705814 10.05155       3.019017 0.20 
1 1 1 -14 19 13 o 86.34410 1.325372  1043.166       31.97285 54.75821      66.4   1147.652       63.02467 1006.956       37.10158 90.34357 2.499309 84.80502 1.565885 5.538551       2.949329 0.24 
1 1 1 -14 19 14 o 16.04146 2.138181  36.74562       9.344519 46.38131      -88.4  55.02335       31.30506 34.95774       9.790884 19.29953 5.524839 15.60987 2.315021 3.689657       5.990256 0.04 
1 1 1 -14 19 15 o 28.58071 1.575632  114.7939       12.53300 15.11440      -73.8  131.5033       77.20676 114.3416       12.70146 29.07010 8.773966 28.52150 1.600354 0.5486031      8.918722 0.03 
1 1 1 -14 19 16 o 27.58770 1.552363  107.0081       11.91692 11.89933      71.7   107.0589       38.14875 107.0026       12.54469 26.74484 5.292836 27.57724 1.635510 -0.8323994     5.539766 0.02 
1 1 1 -14 19 17 o 80.78790 1.375884  914.6164       31.05554 22.08899      73.3   977.9676       71.61505 899.9443       34.46465 82.95695 3.095302 80.10552 1.539929 2.851425       3.457206 0.12 
1 1 1 -14 19 18 o 12.26397 2.540595  22.05449       8.418659 12.63978      83.2   61.13014       31.15705 18.97695       8.743896 19.97985 5.437437 11.34389 2.780751 8.635958       6.107233 0.01 
1 1 1 -14 19 19 o 22.24064 1.355208  69.68139       8.381033 37.60783      -43.9  76.10748       12.01547 63.59235       11.69613 23.16289 1.872633 21.13455 2.004761 2.028337       2.743323 0.08 
1 1 1 -14 19 20 o 22.71436 1.468069  72.85948       9.266710 15.84142      -29.5  73.87009       11.62754 71.10017       15.34149 22.80250 1.840767 22.20675 2.517038 0.5957413      3.118318 0.04 
1 1 1 -14 19 21 o 38.85472 1.226308  212.3218       13.29566 8.095003      19.0   229.8936       19.20648 196.1530       18.42374 40.30633 1.709429 37.20595 1.777512 3.100384       2.466110 0.03 
1 1 1 -14 19 22 o 24.56624 1.838639  86.09879       12.52807 29.35295      -143.9 88.69892       13.02053 53.66313       45.98771 24.92363 1.883796 18.29446 6.777180 6.629173       7.034121 0.09 
1 1 1 -14 19 23 o 9.432206 4.014362  3.305725       18.53690 6.674314      -177.4 0.000000       0.000000 3.305725       18.53690 ?        ?        9.432206 4.014362 ?              ?        0.01 
1 1 1 -14 19 24 o 31.73985 1.432561  143.1633       12.67091 6.255869      130.3  169.1881       17.22569 112.4791       18.70422 34.34381 1.801519 27.67196 2.444405 6.671848       3.036542 0.03 
1 1 1 -14 19 25 o 24.98657 1.668572  89.91492       11.58154 12.55167      35.3   106.3838       15.39913 68.46848       17.57281 26.98273 2.058208 21.03898 3.080833 5.943754       3.705098 0.05 
1 1 1 -14 19 26 f 17.36019 1.620960  43.75087       7.771202 8.585832      169.5  48.19662       8.892659 29.38395       15.98603 18.16136 1.775200 13.09169 4.000941 5.069669       4.377084 0.02 
1 1 1 -14 19 27 o 13.72575 2.060693  28.43643       7.658614 21.24098      -4.0   28.15223       8.553525 29.58535       17.19828 13.51085 2.351316 12.78235 4.181574 0.7284956      4.797317 0.05 
1 1 1 -14 19 28 o 13.10233 3.266848  29.52672       11.91702 16.72278      142.9  35.98695       13.94122 11.99877       22.96372 14.29701 3.515198 9.989806 4.360178 4.307205       5.600694 0.04 
1 1 1 -14 19 29 o 12.39351 3.386526  27.72033       12.05736 16.69806      -150.7 24.83634       14.41076 34.45135       22.01556 11.38559 3.831155 12.45188 4.673974 -1.066290      6.043491 0.04 
1 1 1 -14 20 1  o 116.5075 1.656117  1899.463       53.90831 42.26497      -159.3 1990.014       79.34315 1821.820       73.47078 119.1433 2.383576 114.0100 2.306539 5.133255       3.316860 0.19 
1 1 1 -14 20 2  o 75.57608 1.737499  799.4001       36.68764 7.703742      -81.0  825.9965       44.68740 744.4089       64.25703 76.76324 2.085564 72.70393 3.171010 4.059319       3.795377 0.02 
1 1 1 -14 20 3  o 45.48178 1.593585  289.7853       20.21865 26.66898      143.6  275.9545       32.29985 298.6964       25.92635 44.27359 2.622984 46.13829 2.016131 -1.864700      3.308298 0.05 
1 1 1 -14 20 4  o 64.46449 1.220993  581.0797       21.99097 19.87346      -162.1 603.1385       39.39502 571.0946       26.50489 65.57581 2.153159 63.89365 1.484764 1.682167       2.615458 0.06 
1 1 1 -14 20 5  o 70.60485 1.390517  697.2703       27.42975 12.17140      66.3   733.8357       42.58678 671.3466       35.85826 72.34236 2.109285 69.22094 1.855807 3.121422       2.809467 0.04 
1 1 1 -14 20 6  o 113.4904 1.427045  1801.782       45.24888 99.56620      27.0   2007.289       80.19694 1705.806       54.80573 119.6364 2.399295 110.3842 1.777085 9.252159       2.985740 0.46 
1 1 1 -14 20 7  o 70.33638 1.233135  691.8486       24.23267 32.76762      -37.3  769.3845       45.21503 660.6026       28.70305 74.05510 2.187728 68.71225 1.495144 5.342850       2.649832 0.11 
1 1 1 -14 20 8  o 74.60873 1.365517  778.7013       28.46410 35.92497      -153.5 966.7003       74.21757 746.2798       30.82093 82.80388 3.214185 73.02755 1.510596 9.776329       3.551462 0.13 
1 1 1 -14 20 9  o 74.23936 1.437435  771.2081       29.81490 80.83212      36.2   749.9918       47.58860 784.9169       38.25313 73.07501 2.333891 74.85777 1.829023 -1.782753      2.965194 0.28 
1 1 1 -14 20 10 o 46.53585 1.627823  303.5746       21.13180 38.62858      5.9    289.5135       47.19176 307.1012       23.63364 45.09763 3.780182 46.78646 1.811427 -1.688828      4.191783 0.09 
1 1 1 -14 20 11 o 50.92149 1.245046  362.7403       17.71321 31.93832      -134.1 390.6350       38.90816 355.4474       19.89443 52.64635 2.653777 50.37691 1.414880 2.269436       3.007394 0.09 
1 1 1 -14 20 12 f 19.54813 1.794156  53.99913       9.689684 52.99576      92.3   -0.2642240     30.76521 59.97466       10.20927 12.01128 5.143429 20.61031 1.790717 -8.599030      5.446240 0.06 
1 1 1 -14 20 13 f 57.57528 1.803448  465.2329       28.97441 39.93613      -121.0 479.3391       45.04471 455.2773       37.84203 58.25960 2.775339 56.85596 2.387565 1.403641       3.661007 0.14 
1 1 1 -14 20 14 o 38.52909 1.439546  208.2131       15.46894 19.89491      -13.6  203.0032       79.23225 208.4196       15.77246 36.03626 8.070592 38.54520 1.467277 -2.508942      8.202887 0.05 
1 1 1 -14 20 15 o 34.02929 1.407602  162.5171       13.35380 26.64826      -66.1  167.9217       38.47246 161.7767       14.23907 34.01163 4.133421 33.94028 1.505350 0.7134628E-01  4.399005 0.06 
1 1 1 -14 20 16 o 41.75001 1.348480  244.5378       15.70875 12.84852      136.4  217.8990       40.58729 249.2313       17.03650 38.83130 3.789237 42.13534 1.449340 -3.304035      4.056957 0.04 
1 1 1 -14 20 17 o 55.90487 1.309945  438.2162       20.46037 9.916781      -54.4  426.6314       48.98863 440.6640       22.51843 54.56301 3.227983 56.02100 1.439914 -1.457989      3.534575 0.05 
1 1 1 -14 20 18 o 19.07571 1.827733  51.74225       9.621999 35.95406      7.5    55.93570       32.79655 51.34730       10.06491 18.99923 5.715004 18.98407 1.924168 0.1515770E-01  6.030231 0.06 
1 1 1 -14 20 19 o 12.90458 1.821704  23.95872       6.385511 26.02856      171.5  25.95900       7.474699 18.55603       12.28437 13.39123 2.064080 11.30049 3.516792 2.090735       4.077776 0.03 
1 1 1 -14 20 20 o 40.32409 1.187689  228.5820       13.36610 37.80615      26.6   276.9261       20.70682 194.0515       17.50024 44.25274 1.677837 37.02781 1.696134 7.224926       2.385793 0.17 
1 1 1 -14 20 21 o 36.35888 1.265785  186.2767       12.83862 16.48497      -170.7 216.1005       18.93502 160.8987       17.46682 39.01814 1.741342 33.61557 1.867120 5.402569       2.553117 0.07 
1 1 1 -14 20 22 o 26.17181 2.146574  98.83109       15.55825 14.04604      -137.7 0.000000       0.000000 98.83109       15.55825 ?        ?        26.17181 2.146574 ?              ?        0.05 
1 1 1 -14 20 23 o 18.04998 2.027804  47.40185       10.04952 15.90041      65.2   56.38680       11.61487 20.64407       20.04386 19.65834 2.149744 12.04208 4.471760 7.616261       4.961657 0.04 
1 1 1 -14 20 24 o 10.65633 3.224304  17.73712       10.41725 14.51865      140.0  17.73712       10.41725 0.000000       0.000000 10.65633 3.224304 ?        ?        ?              ?        0.02 
1 1 1 -14 20 25 o 7.554631 2.892786  6.821999       8.534308 10.49037      -20.2  3.517767       10.99307 11.83442       13.53965 7.465442 3.129745 9.442833 3.636505 -1.977391      4.797862 0.01 
1 1 1 -14 20 26 o 19.33898 1.635756  54.53369       8.755371 6.281189      19.6   66.66916       10.34168 23.82567       16.45086 21.33219 1.750567 11.73502 4.089054 9.597171       4.448016 0.02 
1 1 1 -14 20 27 o 22.35109 2.260176  76.48436       13.92032 14.35902      -148.8 90.30464       16.28758 39.03468       26.81156 24.12051 2.450901 13.40747 5.128990 10.71304       5.684493 0.06 
1 1 1 -14 20 28 o 13.70506 3.328621  33.19545       12.61706 2.640437      149.5  30.82841       14.78123 39.55030       24.21927 12.71861 3.839114 13.11629 4.906672 -0.3976717     6.230106 0.01 
1 1 1 -14 21 1  f 44.27930 1.507693  274.6628       18.62475 25.53092      -22.8  284.9544       27.15096 265.5159       25.59647 45.03645 2.164129 43.47542 2.113629 1.561035       3.025042 0.05 
1 1 1 -14 21 2  o 55.09431 1.592592  425.1631       24.48871 32.71140      103.5  493.4716       41.90079 389.7260       30.17958 59.24264 2.537371 52.69846 2.053698 6.544178       3.264342 0.08 
1 1 1 -14 21 3  o 74.89289 1.769968  785.3451       37.03539 23.07475      -53.0  818.8889       45.74027 721.4922       63.10780 76.40473 2.144853 71.53503 3.165412 4.869705       3.823640 0.08 
1 1 1 -14 21 4  o 32.56444 1.557609  148.7460       14.13032 27.72248      -106.0 135.9391       23.93174 155.6003       17.50797 30.98046 2.794898 33.27658 1.890938 -2.296120      3.374477 0.04 
1 1 1 -14 21 5  o 20.79418 1.645271  60.90635       9.480665 10.20126      -158.2 68.54470       22.68431 59.28976       10.43580 21.70814 3.882721 20.49268 1.842350 1.215460       4.297647 0.01 
1 1 1 -14 21 6  o 48.69759 1.264377  331.9272       17.18808 3.180783      -168.4 310.1671       32.90536 340.0922       20.15648 46.93470 2.518577 49.27695 1.465693 -2.342251      2.914016 0.01 
1 1 1 -14 21 7  o 65.30750 1.238437  596.5712       22.59684 31.25005      149.4  622.5835       42.34041 586.2114       26.72040 66.57608 2.279645 64.72044 1.477715 1.855644       2.716693 0.10 
1 1 1 -14 21 8  o 38.60656 1.481776  208.9192       15.95319 10.06261      -48.5  260.5736       33.07506 193.2588       18.21166 42.95653 2.770658 37.10231 1.761896 5.854221       3.283417 0.02 
1 1 1 -14 21 9  o 30.78479 1.903314  133.3430       16.29028 50.65263      -97.1  122.5849       40.57040 135.4109       17.78715 28.84103 5.227289 31.00400 2.065194 -2.162966      5.620461 0.08 
1 1 1 -14 21 10 o 50.95030 1.255234  363.2285       17.86826 13.20647      47.3   394.8769       39.68782 355.1825       20.01110 52.90205 2.694053 50.35112 1.423926 2.550926       3.047210 0.04 
1 1 1 -14 21 11 o 59.18306 1.255115  490.1757       20.75351 54.00821      122.8  615.4130       47.65636 460.8668       23.05441 66.07330 2.586568 57.35232 1.439911 8.720974       2.960351 0.19 
1 1 1 -14 21 12 o 24.03757 1.673530  81.38734       11.16899 38.06627      56.2   -1.369842      69.10670 83.60701       11.31779 17.52225 7.606808 24.36479 1.672750 -6.842543      7.788557 0.06 
1 1 1 -14 21 13 o 39.37418 1.322726  217.3547       14.53033 59.03732      -54.4  219.7900       37.57824 216.9266       15.75584 39.18665 3.468085 39.32265 1.436542 -0.1360016     3.753834 0.15 
1 1 1 -14 21 14 o 42.24957 1.896057  251.3320       22.32423 19.20489      149.9  218.6085       37.01854 270.0344       27.98577 39.04095 3.428600 43.71724 2.299340 -4.676289      4.128228 0.06 
1 1 1 -14 21 15 o 44.11956 1.328328  273.1007       16.35508 18.33852      -8.6   277.1004       42.30296 272.3978       17.73408 43.89572 3.477756 44.04557 1.443053 -0.1498489     3.765261 0.06 
1 1 1 -14 21 16 o 51.86843 1.312409  377.5877       19.00352 22.64766      -174.9 421.0933       47.36146 369.2394       20.74686 54.19300 3.141498 51.26503 1.449962 2.927963       3.459971 0.10 
1 1 1 -14 21 17 o 27.31540 1.560946  105.2820       11.86300 27.79787      -35.8  79.38706       34.82428 108.6814       12.61767 22.45942 5.575668 27.74095 1.635226 -5.281534      5.810511 0.07 
1 1 1 -14 21 18 o 25.38260 1.567179  91.07722       11.05968 21.60637      31.9   116.0537       34.31580 88.18217       11.68308 27.56102 4.619772 24.95113 1.685829 2.609892       4.917755 0.06 
1 1 1 -14 21 19 f 18.66112 1.433609  49.32353       7.417210 21.84475      -135.1 59.76967       10.33964 38.24895       10.64611 20.47203 1.826907 16.19348 2.427840 4.278549       3.038419 0.05 
1 1 1 -14 21 20 o 26.71185 1.344165  100.7795       9.999298 20.25633      149.9  119.5803       14.43942 83.45581       13.86061 28.98426 1.791866 24.11191 2.077748 4.872353       2.743687 0.07 
1 1 1 -14 21 21 o 22.71277 2.203107  74.72373       13.80492 12.88437      41.3   0.000000       0.000000 74.72373       13.80492 ?        ?        22.71277 2.203107 ?              ?        0.04 
1 1 1 -14 21 22 o 11.87218 2.193804  20.95706       7.008793 14.27889      -147.2 22.55108       8.570694 17.73914       12.17744 12.20306 2.593833 10.83619 3.516852 1.366874       4.369922 0.02 
1 1 1 -14 21 23 o 21.76427 1.725078  68.35158       10.40397 15.95690      135.3  79.73785       13.95481 54.10226       15.61098 23.31041 2.167544 18.69527 3.097074 4.615137       3.780227 0.06 
1 1 1 -14 21 24 o 31.36042 1.503353  141.2041       13.13370 7.080588      -17.9  175.8088       18.39404 105.2124       18.75906 34.72360 1.903292 26.36982 2.579143 8.353779       3.205386 0.04 
1 1 1 -14 21 25 o 15.99030 3.182242  41.57584       13.71659 5.128336      -81.3  41.57584       13.71659 0.000000       0.000000 15.99030 3.182242 ?        ?        ?              ?        0.01 
1 1 1 -14 21 26 o 17.40447 3.376218  51.23575       15.82485 1.954644      -173.8 51.23575       15.82485 0.000000       0.000000 17.40447 3.376218 ?        ?        ?              ?        0.01 
1 1 1 -14 21 27 f 7.737202 3.221416  6.424792       11.52771 11.29170      -81.6  6.317331       13.47317 6.718395       22.27017 8.038234 3.421798 9.214457 4.141613 -1.176223      5.372304 0.02 
1 1 1 -14 21 28 o 8.174434 3.882250  -6.032805      24.01423 8.098307      91.7   0.000000       0.000000 -6.032805      24.01423 ?        ?        8.174434 3.882250 ?              ?        0.01 
1 1 1 -14 22 1  o 88.86024 1.524412  1105.415       37.84605 9.405782      123.7  1137.919       55.27695 1076.733       51.92498 90.05357 2.197011 87.61219 2.121294 2.441383       3.053973 0.04 
1 1 1 -14 22 2  o 21.02284 1.619702  62.25265       9.440138 12.57529      170.3  40.78755       20.57775 67.97425       10.62405 16.64117 4.370561 21.95934 1.746015 -5.318178      4.706419 0.01 
1 1 1 -14 22 3  o 19.34544 1.856944  52.92484       9.913532 10.00416      47.3   89.76604       21.20276 42.61769       11.21488 25.05364 3.094804 17.25976 2.389715 7.793880       3.910058 0.01 
1 1 1 -14 22 4  o 48.32256 1.261737  326.9074       17.01994 22.51059      172.2  383.9504       33.28937 306.7192       19.80401 52.24860 2.285980 46.78257 1.517165 5.466026       2.743628 0.06 
1 1 1 -14 22 5  o 33.17096 2.389112  155.3413       21.99309 50.19393      173.1  146.4966       27.95168 169.7168       35.63506 32.07867 3.159725 34.42408 3.766546 -2.345409      4.916375 0.09 
1 1 1 -14 22 6  o 19.41781 1.776049  53.27584       9.528737 71.68740      -37.9  88.05869       26.35158 48.04370       10.22031 24.61790 3.966012 18.39809 2.021559 6.219807       4.451510 0.08 
1 1 1 -14 22 7  o 37.55295 1.508751  197.7897       15.79746 11.69567      -32.1  199.8006       33.14547 197.1987       17.96974 37.48636 3.195182 37.47424 1.720914 0.1212692E-01  3.629150 0.03 
1 1 1 -14 22 8  o 20.06614 2.688241  57.68557       14.69222 30.29395      108.0  35.19614       41.19431 60.96325       15.72647 17.27826 6.411745 20.61653 2.802778 -3.338263      6.997574 0.04 
1 1 1 -14 22 9  o 41.63518 1.326270  242.9133       15.40809 16.33954      -58.8  212.5589       36.26685 249.5990       17.02058 38.59930 3.397582 42.19260 1.446004 -3.593296      3.692491 0.04 
1 1 1 -14 22 10 o 28.63990 1.491510  115.2255       11.89349 8.274477      -171.0 114.3525       34.99314 115.3395       12.64635 27.87520 4.657382 28.64365 1.586447 -0.7684555     4.920165 0.01 
1 1 1 -14 22 11 o 46.58068 1.423330  304.2757       18.50173 27.26483      -41.1  0.000000       0.000000 304.2757       18.50173 ?        ?        46.58068 1.423330 ?              ?        0.08 
1 1 1 -14 22 12 o 49.49907 1.292132  343.4446       17.85431 28.90359      28.7   282.7618       40.61677 357.9788       19.87779 44.48147 3.291573 50.52005 1.409673 -6.038586      3.580730 0.10 
1 1 1 -14 22 13 o 30.41696 1.422325  130.0177       12.05373 36.86925      -176.5 103.0270       32.85896 134.2145       12.95700 26.28344 4.644487 30.89408 1.505664 -4.610641      4.882447 0.08 
1 1 1 -14 22 14 o 59.22497 1.305119  491.8350       21.59563 11.74592      -66.9  523.2633       52.48250 485.4290       23.69454 60.48307 3.116281 58.81372 1.441979 1.669350       3.433731 0.06 
1 1 1 -14 22 15 o 15.67632 2.200341  35.41173       9.372122 7.685999      -149.1 14.83662       32.44781 37.28448       9.789361 13.54459 5.495800 16.08456 2.238994 -2.539979      5.934384 0.01 
1 1 1 -14 22 16 o 63.08230 3.187377  574.2528       55.99408 34.91286      164.4  574.2528       55.99408 0.000000       0.000000 63.08230 3.187377 ?        ?        ?              ?        0.22 
1 1 1 -14 22 17 o 39.54448 1.375025  220.1698       15.16861 29.48481      -66.8  230.3122       41.77496 218.6295       16.27971 39.43229 3.840472 39.38084 1.482268 0.5145264E-01  4.116593 0.13 
1 1 1 -14 22 18 o 19.45560 1.814016  54.03908       9.746808 20.98001      44.1   95.46690       35.38008 50.63675       10.13915 24.36900 5.343968 18.79368 1.959745 5.575327       5.691976 0.05 
1 1 1 -14 22 19 o 25.25797 1.282717  90.06863       9.022271 11.30792      146.0  100.4402       13.25809 81.12292       12.31309 26.54542 1.798256 23.82564 1.864586 2.719778       2.590445 0.03 
1 1 1 -14 22 20 o 34.48586 1.250450  167.9045       12.02814 13.61388      -56.7  194.1367       18.08652 147.1028       16.10594 36.89889 1.759478 32.09168 1.803574 4.807205       2.519651 0.06 
1 1 1 -14 22 21 f 10.00501 3.300194  14.80062       10.70349 15.57782      138.7  -29.75344      29.86028 21.36929       11.46539 8.904978 4.256945 11.71870 3.339942 -2.813726      5.410803 0.02 
1 1 1 -14 22 22 o 16.00953 1.908804  37.46176       8.369917 11.13742      -130.8 40.09935       10.53641 32.95062       13.77945 16.38420 2.370555 14.32936 3.477535 2.054834       4.208655 0.03 
1 1 1 -14 22 23 o 17.42373 1.928238  44.65524       9.229791 20.35538      -13.8  48.32330       11.96054 39.25515       14.51218 17.86426 2.461756 15.52172 3.437183 2.342540       4.227820 0.06 
1 1 1 -14 22 24 o 6.172703 2.641116  1.116279       8.100057 4.249957      -16.4  15.26329       10.53503 -19.33944      12.66808 9.801081 3.275432 5.368814 2.615920 4.432267       4.191837 0.00 
1 1 1 -14 22 25 o 8.420464 3.126909  10.35238       9.800676 4.008414      122.9  1.321565       14.01548 18.99389       13.71006 7.630033 3.365760 10.55700 3.728721 -2.926969      5.023117 0.01 
1 1 1 -14 22 26 o 20.66085 2.959741  70.61077       16.59753 4.351638      -84.9  70.61077       16.59753 0.000000       0.000000 20.66085 2.959741 ?        ?        ?              ?        0.02 
1 1 1 -14 23 1  o 73.43824 1.446565  755.3318       29.68049 49.75829      -173.6 926.9069       48.51628 652.7138       37.52082 81.20146 2.140384 68.16469 1.972236 13.03677       2.910491 0.20 
1 1 1 -14 23 2  o 35.81994 1.458269  179.9909       14.56345 27.37584      -1.6   292.1872       51.32878 170.1682       15.18759 45.10129 4.118849 34.81585 1.565357 10.28544       4.406275 0.05 
1 1 1 -14 23 3  o 39.40063 1.312091  217.5507       14.42354 26.42006      -153.2 246.3760       29.56997 208.5512       16.52240 41.75832 2.546637 38.55320 1.536998 3.205120       2.974512 0.06 
1 1 1 -14 23 4  o 22.00205 1.656110  68.23016       10.10563 11.42000      -114.6 84.82048       26.01404 65.28160       10.96695 24.10527 4.002994 21.49518 1.843938 2.610083       4.407275 0.01 
1 1 1 -14 23 5  o 37.50394 1.451730  197.2959       15.18283 8.295886      90.5   201.3397       30.75901 195.9933       17.45784 37.64951 2.947650 37.35411 1.677065 0.2953987      3.391340 0.02 
1 1 1 -14 23 6  o 51.91444 1.985965  378.9635       28.75205 16.14054      -174.7 434.4115       39.27249 314.9128       42.20924 55.47635 2.540529 47.05575 3.230178 8.420601       4.109542 0.05 
1 1 1 -14 23 7  o 36.99349 1.450298  192.0159       14.96068 8.843242      164.9  241.7706       47.37322 186.5040       15.76759 40.91179 4.204282 36.44617 1.552023 4.465618       4.481603 0.02 
1 1 1 -14 23 8  o 72.08961 1.295762  727.7650       26.09810 35.15203      44.2   750.3290       51.71291 720.0541       30.23025 72.90155 2.542828 71.67534 1.509598 1.226212       2.957170 0.16 
1 1 1 -14 23 9  o 37.74609 1.441767  199.9795       15.17675 51.22709      -120.4 286.8399       65.76106 195.0928       15.59783 43.99173 5.468090 37.27397 1.500848 6.717758       5.670322 0.13 
1 1 1 -14 23 10 o 46.39539 1.298272  301.8199       16.81218 36.69148      81.7   322.4372       40.88097 297.6233       18.44404 47.55055 3.093995 46.05241 1.435236 1.498138       3.410675 0.12 
1 1 1 -14 23 11 o 7.112244 2.699576  5.115345       7.390956 22.10538      -6.4   -40.44801      31.39158 7.789324       7.604741 9.115623 4.359566 7.892986 2.777970 1.222638       5.169423 0.01 
1 1 1 -14 23 12 f 51.46873 1.295986  371.6742       18.62125 8.379206      -22.7  400.4683       48.52990 366.7028       20.16476 52.80669 3.305933 51.10200 1.413715 1.704689       3.595522 0.04 
1 1 1 -14 23 13 o 34.02379 1.391831  162.7795       13.20268 13.31800      -176.3 167.4633       37.56326 162.1193       14.10248 33.70650 4.071142 33.93825 1.490927 -0.2317429     4.335558 0.04 
1 1 1 -14 23 14 o 21.54216 1.678568  65.74194       10.02305 4.061152      178.9  54.54160       32.75410 66.89912       10.52809 18.72430 5.727863 21.71909 1.749789 -2.994793      5.989172 0.01 
1 1 1 -14 23 15 o 38.04286 1.681845  204.4630       17.83180 15.97798      -117.4 290.2774       41.53792 185.0754       19.74364 44.64472 3.354687 36.11625 1.964044 8.528473       3.887338 0.06 
1 1 1 -14 23 16 o 15.11779 2.270014  33.22998       9.292113 16.94225      154.6  29.29510       33.76778 33.55235       9.665255 15.08055 5.759218 15.17020 2.356870 -0.8965206E-01 6.222816 0.03 
1 1 1 -14 23 17 o 34.81846 2.028437  172.9987       19.64704 8.388579      -35.0  181.0797       39.52629 170.3470       22.64228 34.49399 4.187032 34.41857 2.369047 0.7542419E-01  4.810782 0.04 
1 1 1 -14 23 18 o 27.87042 1.574266  110.2486       12.20852 12.14427      -91.5  0.000000       0.000000 110.2486       12.20852 ?        ?        27.87042 1.574266 ?              ?        0.04 
1 1 1 -14 23 19 o 25.73205 1.285863  93.69036       9.215133 6.112887      145.7  103.0390       13.65325 85.86835       12.48879 26.81647 1.833344 24.46732 1.840426 2.349146       2.597753 0.02 
1 1 1 -14 23 20 o 31.80032 1.414409  143.6980       12.53514 14.76589      -3.7   194.5145       17.43557 89.33150       18.03432 36.87491 1.696916 24.50389 2.677769 12.37102       3.170169 0.07 
1 1 1 -14 23 21 o 23.20058 1.501816  77.08669       9.682483 5.722704      20.1   99.48075       13.39933 52.61512       14.00708 26.21257 1.841341 18.58308 2.783418 7.629496       3.337357 0.02 
1 1 1 -14 23 22 o 9.499361 2.597432  14.03531       7.090292 14.63667      168.8  14.73330       8.563217 12.51343       12.64460 9.698724 2.920895 9.464551 3.544375 0.2341728      4.592844 0.02 
1 1 1 -14 23 23 o 20.32571 1.831279  60.74456       10.28807 19.23923      55.0   76.85281       13.91868 41.34464       15.27474 22.61819 2.231612 15.67335 3.568468 6.944836       4.208807 0.07 
1 1 1 -14 23 24 f 6.145259 2.696431  -0.7139954E-01 8.885671 14.77577      -71.0  0.4296853      12.04895 -0.6688323     13.15643 7.074388 3.120681 7.192029 3.211585 -0.1176410     4.478049 0.01 
1 1 1 -14 23 25 o 14.31236 4.130991  39.87887       17.43363 0.9674073     -20.6  83.64574       26.98402 8.521171       22.84052 19.99221 4.875429 9.490296 4.235154 10.50191       6.458045 0.00 
1 1 1 -14 23 26 o 6.783500 3.297008  -19.11630      19.78343 4.200154      -168.0 0.000000       0.000000 -19.11630      19.78343 ?        ?        6.783500 3.297008 ?              ?        0.00 
1 1 1 -14 24 1  o 38.56982 1.284485  208.6221       13.82233 41.89522      86.2   221.1861       26.87385 204.1028       16.11772 39.51902 2.445945 38.12013 1.516372 1.398888       2.877852 0.11 
1 1 1 -14 24 2  o 20.61147 1.615988  59.96410       9.231538 14.65302      78.2   86.87641       24.05799 55.31730       9.996799 24.42426 3.636260 19.76143 1.831475 4.662825       4.071448 0.02 
1 1 1 -14 24 3  o 18.59069 1.843410  49.01773       9.448807 22.12163      -20.3  89.29851       41.22535 46.78437       9.707216 24.10282 6.113619 18.14210 1.945471 5.960714       6.415699 0.03 
1 1 1 -14 24 4  o 30.00319 1.440292  126.4724       12.03812 27.80258      50.0   154.8010       28.52041 120.3314       13.27897 32.87799 3.143059 29.23994 1.631938 3.638046       3.541475 0.06 
1 1 1 -14 24 5  o 46.69302 1.293821  305.6685       16.86234 1.985510      -0.8   404.2885       37.33347 280.3933       18.90003 53.45464 2.506764 44.68885 1.515939 8.765785       2.929494 0.01 
1 1 1 -14 24 6  f 35.62902 1.468724  178.3089       14.58891 25.61027      -124.7 246.1629       47.06021 171.0946       15.34488 41.16629 4.148185 34.88460 1.578503 6.281685       4.438368 0.07 
1 1 1 -14 24 7  o 37.78997 1.399983  200.4999       14.75566 46.03631      -146.8 138.6713       35.85041 213.1104       16.19065 30.71575 4.294792 38.94900 1.490594 -8.233244      4.546109 0.13 
1 1 1 -14 24 8  o 32.00634 2.918771  146.6947       25.81350 28.84819      6.5    130.9877       58.90076 150.4286       28.71833 28.58498 7.338257 32.32935 3.222314 -3.744368      8.014570 0.07 
1 1 1 -14 24 9  o 12.73708 2.521950  23.75758       8.657000 31.73712      -83.6  54.12587       31.76763 21.32147       8.997530 18.84824 5.614192 12.02292 2.739814 6.825323       6.247057 0.03 
1 1 1 -14 24 10 o 18.41816 1.873684  48.26730       9.507608 13.97593      110.2  54.77785       32.34195 47.65144       9.947129 18.89736 5.673202 18.27979 1.979206 0.6175690      6.008534 0.02 
1 1 1 -14 24 11 o 13.95778 2.175299  28.18494       8.206526 21.03424      -137.3 38.89883       30.51225 27.34948       8.520490 16.39046 5.574421 13.71741 2.304872 2.673048       6.032131 0.03 
1 1 1 -14 24 12 o 6.591346 2.633291  3.192702       7.325354 7.463235      166.4  15.09443       33.51503 2.595602       7.506858 13.65550 5.568807 6.515587 2.643542 7.139915       6.164408 0.00 
1 1 1 -14 24 13 o 38.00661 1.671152  204.0223       17.70202 24.02620      58.2   205.4859       39.78729 203.6611       19.76616 37.27330 3.877233 37.92033 1.871471 -0.6470299     4.305269 0.10 
1 1 1 -14 24 14 o 27.44743 1.503940  106.4322       11.48895 6.083147      -109.2 140.1544       36.08467 102.6282       12.11965 30.37148 4.378850 26.92704 1.618452 3.444443       4.668374 0.02 
1 1 1 -14 24 15 o 50.77139 1.316352  362.9547       18.65672 25.75475      -163.8 463.1071       50.58836 347.1887       20.07155 56.27607 3.231062 49.61407 1.449543 6.661995       3.541319 0.15 
1 1 1 -14 24 16 o 36.97709 1.402825  193.0972       14.46635 36.15871      72.8   246.1629       41.96632 185.9412       15.41091 40.47991 3.753401 36.24870 1.525094 4.231209       4.051410 0.16 
1 1 1 -14 24 17 o 12.22291 2.741704  22.54993       9.131644 22.64854      -94.9  0.000000       0.000000 22.54993       9.131644 ?        ?        12.22291 2.741704 ?              ?        0.03 
1 1 1 -14 24 18 o 10.61684 2.770522  17.16714       8.303695 13.92254      -77.8  14.82325       30.77670 17.35116       8.623496 12.53352 5.244372 10.66549 2.842565 1.868023       5.965200 0.02 
1 1 1 -14 24 19 o 14.45991 2.039459  30.71931       8.010775 22.54687      35.5   30.71931       8.010775 0.000000       0.000000 14.45991 2.039459 ?        ?        ?              ?        0.05 
1 1 1 -14 24 20 o 35.89323 1.254405  182.9857       12.56010 0.1024999     128.5  223.1695       18.90497 151.2328       16.80518 39.36084 1.723276 32.30010 1.870207 7.060734       2.543099 0.00 
1 1 1 -14 24 21 o 29.69069 1.353644  126.0465       11.19932 13.20343      105.2  164.2760       16.40467 92.67620       15.32669 33.64940 1.750959 24.96065 2.220934 8.688753       2.828145 0.07 
1 1 1 -14 24 22 o 7.366695 2.705717  7.298141       7.303356 3.528533      83.0   12.02245       9.238457 -0.5740667     11.92555 8.878003 3.065863 6.993762 3.093995 1.884242       4.355723 0.00 
1 1 1 -14 24 23 o 17.32837 2.014732  45.22981       9.572403 24.97571      -82.8  52.14571       12.91921 36.81122       14.25382 18.19514 2.616529 14.55603 3.539579 3.639112       4.401687 0.08 
1 1 1 -14 24 24 o 9.217269 4.093200  7.661797       21.06871 9.804426      177.0  0.000000       0.000000 7.661797       21.06871 ?        ?        9.217269 4.093200 ?              ?        0.02 
1 1 1 -14 24 25 o 12.81721 4.809744  38.80551       23.30965 9.203385      167.9  0.000000       0.000000 38.80551       23.30965 ?        ?        12.81721 4.809744 ?              ?        0.03 
1 1 1 -14 25 1  o 17.18326 1.771893  41.96619       8.384727 32.12342      90.3   30.78469       27.12630 43.14735       8.816472 15.02462 5.249756 17.41442 1.839853 -2.389802      5.562823 0.04 
1 1 1 -14 25 2  o 18.54229 1.786453  48.80511       9.140345 48.63898      -49.7  55.04459       25.19137 47.85915       9.808785 19.02179 4.753755 18.33294 1.944638 0.6888428      5.136127 0.07 
1 1 1 -14 25 3  o 25.36831 1.555292  90.71784       10.97038 22.13825      155.2  70.08973       26.82855 94.85946       12.02134 21.52676 4.600333 25.92577 1.668484 -4.399010      4.893558 0.05 
1 1 1 -14 25 4  o 26.14121 1.552796  96.31512       11.28989 15.97646      -103.6 126.3594       30.12244 91.40489       12.17756 29.39697 3.753027 25.43717 1.723667 3.959805       4.129920 0.04 
1 1 1 -14 25 5  o 57.22985 1.364683  459.5174       21.82052 8.776924      121.9  485.8328       56.79213 454.9599       23.63465 58.04646 3.518404 56.90309 1.487906 1.143375       3.820082 0.04 
1 1 1 -14 25 6  o 10.16999 2.757012  15.20076       8.028587 42.32137      129.4  15.78765       47.14261 15.18323       8.147612 15.60955 6.508022 10.16865 2.785964 5.440896       7.079261 0.04 
1 1 1 -14 25 7  o 24.67777 1.591856  85.96677       10.91685 11.41636      2.2    108.0766       31.61461 82.97350       11.63238 26.88294 4.358313 24.21944 1.730472 2.663496       4.689288 0.03 
1 1 1 -14 25 8  o 42.64605 1.322193  255.4918       15.73474 27.11579      -62.3  308.8822       39.10914 245.1805       17.18714 46.36201 3.035996 41.74689 1.475885 4.615124       3.375723 0.11 
1 1 1 -14 25 9  o 14.38903 4.026272  31.18579       16.81965 24.94825      98.7   7.967745       30.98328 40.88711       20.02764 12.54514 5.256460 16.37650 4.316862 -3.831354      6.801887 0.03 
1 1 1 -14 25 10 o 19.23406 1.767323  52.60987       9.391162 0.8461069     4.0    19.46880       30.54877 56.06872       9.869068 13.70703 5.409132 19.85520 1.798550 -6.148169      5.700305 0.00 
1 1 1 -14 25 11 o 12.39918 2.407703  22.61074       8.040014 14.23600      71.4   -21.00034      28.36795 26.41982       8.383780 9.520805 4.424539 13.44952 2.314589 -3.928713      4.993382 0.02 
1 1 1 -14 25 12 o 24.11549 1.970652  82.94701       13.16184 16.06850      -48.4  74.28811       33.15894 84.56640       14.33989 21.47748 5.501936 24.30895 2.132986 -2.831470      5.900926 0.04 
1 1 1 -14 25 13 o 25.18649 1.530661  89.80977       10.72019 8.968946      -124.9 111.8332       32.86317 87.18716       11.34053 26.87703 4.537805 24.78868 1.646792 2.088348       4.827380 0.03 
1 1 1 -14 25 14 o 26.06167 1.543927  96.27886       11.19152 19.11989      120.3  103.2395       35.96447 95.53256       11.77621 25.22811 5.272538 25.93777 1.633326 -0.7096596     5.519729 0.06 
1 1 1 -14 25 15 o 21.14697 1.746923  63.91161       10.22927 20.46530      -72.7  53.39577       34.99012 64.89436       10.69659 17.82210 5.969522 21.29099 1.815505 -3.468891      6.239492 0.05 
1 1 1 -14 25 16 o 25.72180 1.565922  94.19893       11.20005 26.86861      78.1   148.2325       37.04486 88.76294       11.74993 30.47933 4.484127 24.92462 1.697444 5.554703       4.794654 0.10 
1 1 1 -14 25 17 o 4.775836 2.215487  -5.611876      7.064164 9.009608      -144.6 4.224301       30.85699 -6.155903      7.256890 11.43644 5.021259 4.784794 2.228409 6.651649       5.493528 0.00 
1 1 1 -14 25 18 o 23.67139 2.097299  81.88146       13.72720 22.46926      -42.3  120.1214       33.64319 74.24360       15.03573 26.65031 4.689561 22.35606 2.447171 4.294250       5.289672 0.09 
1 1 1 -14 25 19 o 30.24781 1.247482  130.1366       10.51977 28.34358      140.3  188.8400       16.38144 88.93810       13.72339 36.22950 1.622491 24.63600 2.011283 11.59349       2.584131 0.14 
1 1 1 -14 25 20 f 10.98519 2.365675  18.59985       7.045804 3.295370      110.4  18.59985       7.045804 0.000000       0.000000 10.98519 2.365675 ?        ?        ?              ?        0.01 
1 1 1 -14 25 21 o 9.723572 2.465813  14.87500       6.707424 12.34453      -51.0  20.17848       8.634333 6.803841       10.65164 11.21342 2.771963 7.881283 3.166222 3.332141       4.208175 0.02 
1 1 1 -14 25 22 o 21.88826 1.672818  70.46123       10.15238 11.40390      -129.8 107.5568       13.97304 28.98063       14.77584 26.90393 1.870585 12.62713 3.844069 14.27680       4.275039 0.05 
1 1 1 -14 25 23 o 6.209574 3.063952  -29.27601      19.16276 11.49501      25.3   0.000000       0.000000 -29.27601      19.16276 ?        ?        6.209574 3.063952 ?              ?        0.01 
1 1 1 -14 25 24 o 7.460588 3.555916  -10.05659      20.51346 16.72465      154.1  0.000000       0.000000 -10.05659      20.51346 ?        ?        7.460588 3.555916 ?              ?        0.02 
1 1 1 -14 26 1  o 32.66472 1.350245  150.0852       12.29603 16.62174      -60.3  188.0247       28.17558 141.1597       13.66606 36.17768 2.809550 31.64174 1.550589 4.535934       3.209034 0.05 
1 1 1 -14 26 2  o 9.118840 2.482758  12.20660       6.494171 15.21588      -65.6  5.734933       24.11170 12.71279       6.743365 11.11493 4.645715 9.302072 2.528822 1.812854       5.289387 0.01 
1 1 1 -14 26 3  o 24.16339 2.230558  83.40768       14.88864 4.853502      56.1   70.99883       29.24449 87.74927       17.29826 21.40093 4.984236 24.71002 2.541852 -3.309092      5.594964 0.01 
1 1 1 -14 26 4  o 28.39098 1.494873  113.6508       11.81578 6.194886      -90.9  135.6500       31.58032 110.0699       12.74120 30.31156 3.813234 27.91228 1.641060 2.399271       4.151365 0.02 
1 1 1 -14 26 5  o 33.70236 1.482940  160.0328       13.92932 28.97844      105.1  165.5727       52.34888 159.6107       14.45027 32.32530 6.017731 33.64634 1.541283 -1.321041      6.211975 0.10 
1 1 1 -14 26 6  o 14.88696 2.130358  32.00707       8.608432 7.897511      -35.4  8.440963       37.06211 33.35095       8.850481 13.45466 5.699258 15.19901 2.143666 -1.744354      6.089076 0.01 
1 1 1 -14 26 7  o 40.04409 1.357551  225.6178       15.16621 14.88670      -126.9 259.7708       38.84382 219.4749       16.47376 42.24819 3.317402 39.46408 1.496814 2.784111       3.639452 0.06 
1 1 1 -14 26 8  o 9.720722 2.727637  13.92773       7.707965 18.65251      43.2   67.70329       30.17524 10.17396       7.972452 20.67451 5.223076 8.598905 2.848692 12.07560       5.949418 0.02 
1 1 1 -14 26 9  o 12.04327 2.548161  21.49335       8.306041 16.64438      -97.2  27.06733       29.79484 21.02367       8.648913 14.44874 5.434456 11.88662 2.669736 2.562124       6.054817 0.02 
1 1 1 -14 26 10 o 35.79655 1.564206  181.1100       15.60616 15.78644      74.0   271.1964       36.61539 161.1118       17.25162 43.15660 3.056501 33.68225 1.840225 9.474358       3.567720 0.07 
1 1 1 -14 26 11 o 12.12435 3.506571  22.19483       12.54977 16.82081      98.4   48.18224       33.38074 17.91699       13.54336 17.37102 5.830772 11.17477 3.713255 6.196249       6.912754 0.02 
1 1 1 -14 26 12 o 8.532439 2.783487  10.27305       7.623045 20.33714      -63.8  22.51560       30.89362 9.479318       7.866281 13.75565 5.436063 8.335394 2.830459 5.420259       6.128807 0.02 
1 1 1 -14 26 13 f 24.63544 1.579275  86.28049       10.81274 17.82913      134.2  65.94263       32.79610 88.76081       11.45311 19.69402 5.660292 24.96845 1.651071 -5.274435      5.896180 0.06 
1 1 1 -14 26 14 o 31.28232 1.518355  139.0043       13.23074 19.12296      -76.1  0.000000       0.000000 139.0043       13.23074 ?        ?        31.28232 1.518355 ?              ?        0.09 
1 1 1 -14 26 15 o 28.96259 1.482689  119.3249       11.95778 5.830184      47.2   165.0762       36.47764 113.8165       12.65717 32.28312 4.139401 28.23862 1.610972 4.044495       4.441832 0.02 
1 1 1 -14 26 16 o 19.34346 1.799796  54.10836       9.615164 25.54673      25.4   89.16483       30.40823 50.21388       10.13518 22.77894 4.921929 18.56035 1.985295 4.218590       5.307239 0.08 
1 1 1 -14 26 17 o 11.80467 2.584728  21.43870       8.287924 26.84695      -169.1 21.48435       27.55374 21.43416       8.690375 12.44583 5.059083 11.76240 2.701442 0.6834288      5.735164 0.05 
1 1 1 -14 26 18 o 9.993912 2.741225  15.65836       7.882861 3.810945      -121.2 16.29373       26.06826 15.59441       8.270037 11.49130 4.818658 9.961284 2.835793 1.530016       5.591171 0.01 
1 1 1 -14 26 19 o 10.57800 2.061856  16.97724       5.874536 6.974337      -114.1 21.30030       6.699741 2.599401       12.21826 11.86488 2.097802 7.553068 3.237997 4.311815       3.858160 0.01 
1 1 1 -14 26 20 o 20.05725 1.507357  58.42321       8.385117 5.517538      -119.1 88.64709       11.76053 27.17246       11.95865 24.59163 1.722598 12.68451 3.331995 11.90712       3.750938 0.02 
1 1 1 -14 26 21 o 8.422345 2.625581  11.31265       6.843986 19.62037      -15.6  22.30517       8.327921 -11.55704      12.01208 11.76181 2.603172 5.693491 2.715731 6.068314       3.761875 0.03 
1 1 1 -14 26 23 o 7.667919 3.610348  -5.509542      19.94256 4.203795      135.5  0.000000       0.000000 -5.509542      19.94256 ?        ?        7.667919 3.610348 ?              ?        0.01 
1 1 1 -14 26 24 o 8.832645 4.110828  6.334541       24.62993 9.177485      61.7   0.000000       0.000000 6.334541       24.62993 ?        ?        8.832645 4.110828 ?              ?        0.02 
1 1 1 -14 27 1  o 12.88055 2.043551  24.09210       7.108850 19.20149      0.5    41.69921       24.38709 22.45704       7.431599 16.36557 4.929325 12.38387 2.229901 3.981696       5.410240 0.02 
1 1 1 -14 27 2  o 18.35656 5.986142  53.58675       35.25852 25.28379      -138.9 0.000000       0.000000 53.58675       35.25852 ?        ?        18.35656 5.986142 ?              ?        0.04 
1 1 1 -14 27 3  o 4.841529 2.146853  -1.887209      5.774573 27.94795      99.7   13.93523       41.53702 -2.199039      5.831198 14.36789 6.057143 4.808726 2.143323 9.559168       6.425170 0.01 
1 1 1 -14 27 4  o 21.41993 1.656703  65.14555       9.837557 10.08125      -68.4  65.31912       29.15086 65.12325       10.45063 20.24208 5.144502 21.39326 1.764120 -1.151184      5.438568 0.02 
1 1 1 -14 27 5  o 18.79739 1.782047  50.41029       9.247188 12.77106      116.8  61.11314       29.69746 49.26116       9.730957 19.50441 5.308754 18.55260 1.904331 0.9518185      5.639978 0.03 
1 1 1 -14 27 6  o 21.89984 1.688982  68.17117       10.25441 37.66309      14.0   53.52902       30.97012 69.97407       10.86740 18.23074 5.568305 22.17091 1.769075 -3.940168      5.842571 0.09 
1 1 1 -14 27 7  o 22.46073 1.692687  71.73236       10.54395 8.304648      175.9  93.55145       32.55525 69.17538       11.14467 24.27853 4.966994 22.02237 1.827758 2.256161       5.292611 0.02 
1 1 1 -14 27 8  o 22.05960 1.682034  69.24041       10.28859 15.29759      148.8  111.2412       37.15917 65.75321       10.70719 26.28330 5.244194 21.46462 1.802047 4.818672       5.545173 0.04 
1 1 1 -14 27 9  o 17.18666 2.164856  42.82536       10.16503 21.87429      -127.8 45.83176       29.54685 42.42176       10.82586 16.84577 5.478931 17.05514 2.333029 -0.2093678     5.954973 0.05 
1 1 1 -14 27 10 o 20.29653 1.751618  58.90458       9.835708 11.88343      -40.1  24.92185       34.08966 61.99040       10.27257 14.24249 5.683745 20.81640 1.783462 -6.573911      5.956987 0.03 
1 1 1 -14 27 11 o 5.358212 2.389070  -2.488010      7.251584 5.391455      112.8  -41.07808      29.06339 0.7390037E-01  7.488425 8.282746 4.018835 5.916982 2.535739 2.365764       4.751948 0.00 
1 1 1 -14 27 12 o 4.695914 2.262028  -12.73454      8.801077 12.34813      -173.4 13.97915       27.85187 -15.69790      9.276394 12.12950 5.025012 4.617492 2.247297 7.512010       5.504643 0.01 
1 1 1 -14 27 13 o 21.62409 1.717355  67.12556       10.29034 11.78289      -111.4 79.57803       34.37559 65.89986       10.78490 21.06678 5.702224 21.38868 1.822099 -0.3219013     5.986268 0.04 
1 1 1 -14 27 14 o 6.648300 2.639361  3.970971       7.313866 7.837245      57.1   -14.49095      30.55654 5.092951       7.532830 9.842487 4.580133 6.983956 2.706298 2.858531       5.319931 0.01 
1 1 1 -14 27 15 o 18.44489 1.849833  49.52543       9.404246 14.33993      172.9  35.44440       28.70613 51.21836       9.953531 14.30210 5.343573 18.72754 1.929932 -4.425449      5.681409 0.04 
1 1 1 -14 27 16 o 6.608602 2.716522  3.092188       8.054935 15.30865      -20.5  -16.54963      25.79782 5.213906       8.478828 8.659866 4.086241 7.185808 2.845296 1.474059       4.979265 0.02 
1 1 1 -14 27 17 o 12.89869 3.025922  26.71397       10.71535 0.9732019     -2.1   42.58676       24.67080 23.02344       11.89601 14.94628 5.012630 11.81610 3.412989 3.130177       6.064236 0.00 
1 1 1 -14 27 18 o 9.559087 2.776095  14.56596       7.850915 26.22328      176.4  53.60584       22.45188 9.127386       8.379939 16.84348 4.628747 8.018293 2.905435 8.825191       5.465057 0.05 
1 1 1 -14 27 19 o 17.52283 1.534796  44.84708       7.438122 10.68204      17.0   59.65493       10.06171 27.00319       11.04512 20.06144 1.814748 12.69757 3.132969 7.363874       3.620608 0.04 
1 1 1 -14 27 20 o 13.19818 3.010590  29.29532       10.85491 15.84042      -22.0  0.000000       0.000000 29.29532       10.85491 ?        ?        13.19818 3.010590 ?              ?        0.04 
1 1 1 -14 27 21 o 9.111341 4.095697  7.403985       21.78553 8.216077      -122.1 0.000000       0.000000 7.403985       21.78553 ?        ?        9.111341 4.095697 ?              ?        0.01 
1 1 1 -14 27 22 o 7.957573 3.709599  -1.493019      20.18669 11.16315      91.5   0.000000       0.000000 -1.493019      20.18669 ?        ?        7.957573 3.709599 ?              ?        0.02 
1 1 1 -14 28 1  o 36.17701 2.158507  187.8170       21.71790 14.46942      -27.2  0.000000       0.000000 187.8170       21.71790 ?        ?        36.17701 2.158507 ?              ?        0.06 
1 1 1 -14 28 2  o 14.48620 2.046216  30.49092       8.051300 7.467103      129.2  5.265515       26.97231 32.95846       8.435903 11.27846 4.822461 15.06796 2.057547 -3.789501      5.243055 0.01 
1 1 1 -14 28 3  o 23.69148 1.663994  79.90157       10.94420 7.135926      -39.8  61.08206       29.27848 82.95820       11.79954 19.21695 5.287711 24.11514 1.763507 -4.898191      5.574033 0.02 
1 1 1 -14 28 4  o 15.79330 2.339667  36.54204       10.01195 11.31335      -91.5  30.27289       28.63332 37.41529       10.68652 14.46927 5.349936 15.94074 2.480104 -1.471468      5.896841 0.02 
1 1 1 -14 28 5  o 13.65296 2.223855  27.36109       8.191192 14.07170      -18.1  15.38592       29.41165 28.36802       8.528621 12.67566 5.198523 13.89240 2.276054 -1.216739      5.674950 0.02 
1 1 1 -14 28 6  o 9.467143 2.721903  13.36688       7.582612 14.87063      63.9   -20.82264      28.92288 15.89020       7.857444 9.428036 4.409936 10.27167 2.702160 -0.8436346     5.171964 0.02 
1 1 1 -14 28 7  o 12.48655 2.613353  23.41914       8.823885 29.23011      155.4  24.23654       27.42321 23.32474       9.319508 13.44262 5.175741 12.42279 2.757119 1.019828       5.864299 0.05 
1 1 1 -14 28 8  o 5.308186 2.356283  -2.083998      6.974583 22.58691      -50.1  42.55668       26.82766 -5.319890      7.222946 16.03762 5.221065 4.901743 2.262027 11.13588       5.690016 0.01 
1 1 1 -14 28 9  o 8.849624 2.819105  11.42942       7.849932 27.83284      136.1  -18.42498      29.74189 13.66486       8.138520 9.629774 4.493654 9.547205 2.841111 0.8256912E-01  5.316469 0.03 
1 1 1 -14 28 10 o 22.92547 1.636724  75.19690       10.41449 5.188887      -65.9  87.02594       30.52417 73.63847       11.07931 22.72800 4.947670 22.64202 1.765348 0.8597755E-01  5.253180 0.02 
1 1 1 -14 28 11 o 5.511721 2.442851  -1.902148      7.467769 20.12359      -70.2  0.000000       0.000000 -1.902148      7.467769 ?        ?        5.511721 2.442851 ?              ?        0.01 
1 1 1 -14 28 12 o 8.408407 2.755625  10.32635       7.467220 14.22789      100.1  7.774470       27.18455 10.53461       7.765945 11.07266 4.788997 8.503426 2.811347 2.569232       5.553212 0.02 
1 1 1 -14 28 13 o 27.42645 1.476067  107.6431       11.26895 13.91184      -27.1  178.2342       35.69216 99.82729       11.87642 33.13946 3.931440 26.34427 1.621429 6.795195       4.252676 0.06 
1 1 1 -14 28 14 o 21.15344 2.527765  67.63943       14.64389 17.55520      177.1  60.40444       31.07490 69.70478       16.60301 17.45374 5.614050 21.25495 2.869060 -3.801208      6.304686 0.07 
1 1 1 -14 28 15 o 7.800741 2.820369  8.350000       7.890830 4.607940      128.4  8.116310       24.94106 8.375993       8.318108 10.42092 4.546262 7.878531 2.888590 2.542389       5.386321 0.01 
1 1 1 -14 28 16 o 7.521914 3.039935  5.666174       9.882893 12.51914      -29.3  17.19321       22.34580 2.863171       11.01917 10.99105 4.521984 7.281507 3.096913 3.709545       5.480803 0.02 
1 1 1 -14 28 17 o 8.742910 2.836253  12.06154       7.920718 14.16815      115.8  -4.556592      22.68575 14.36862       8.452669 8.648700 3.997422 9.430086 2.914329 -0.7813864     4.946989 0.02 
1 1 1 -14 28 18 o 6.447639 2.608219  4.058573       7.282849 4.034476      -174.2 13.87984       20.14043 2.581195       7.811432 9.983963 4.213854 6.273313 2.634635 3.710650       4.969696 0.00 
1 1 1 -14 28 19 o 7.224219 2.918771  6.059319       9.107808 9.976739      10.2   0.000000       0.000000 6.059319       9.107808 ?        ?        7.224219 2.918771 ?              ?        0.01 
1 1 1 -14 28 20 o 11.75240 3.073833  24.24125       10.20608 7.175248      -143.0 0.000000       0.000000 24.24125       10.20608 ?        ?        11.75240 3.073833 ?              ?        0.02 
1 1 1 -14 28 21 o 15.30158 4.988604  59.08673       24.48738 3.364521      -88.3  0.000000       0.000000 59.08673       24.48738 ?        ?        15.30158 4.988604 ?              ?        0.01 
1 1 1 -14 28 22 o 7.000506 3.380195  -11.62638      19.93641 10.59526      105.3  0.000000       0.000000 -11.62638      19.93641 ?        ?        7.000506 3.380195 ?              ?        0.01 
1 1 1 -14 29 1  o 22.19467 1.653853  70.49865       10.18177 0.2226212     73.0   84.35233       35.12460 69.22776       10.63854 21.80442 5.702116 21.96200 1.748220 -0.1575756     5.964092 0.00 
1 1 1 -14 29 2  o 27.97674 1.469900  111.2789       11.44905 11.09745      155.4  119.6687       27.45671 109.5130       12.59642 27.86004 3.612373 27.69615 1.635135 0.1638966      3.965212 0.04 
1 1 1 -14 29 3  o 18.34324 1.896292  48.65483       9.578382 16.55574      -30.1  18.14425       34.44355 51.21209       9.971713 13.22230 5.541341 18.81449 1.924060 -5.592190      5.865873 0.04 
1 1 1 -14 29 4  o 6.323358 2.530336  3.214741       6.774926 13.33579      -134.9 -1.277669      24.05470 3.601804       7.060759 9.896364 4.385337 6.509890 2.590402 3.386474       5.093267 0.01 
1 1 1 -14 29 5  o 20.01738 3.749486  63.14380       20.19919 20.59727      67.0   61.33957       24.88291 66.63013       34.58898 19.14216 4.690090 19.13225 5.892324 0.9908676E-02  7.531031 0.06 
1 1 1 -14 29 6  o 10.22007 2.784610  15.96545       8.165807 19.53699      -36.0  -5.379436      23.27844 18.96054       8.719916 9.328245 4.209857 11.11394 2.807734 -1.785692      5.060264 0.03 
1 1 1 -14 29 7  f 6.835721 2.694907  4.392088       7.576098 6.279509      127.8  -23.48956      29.08371 6.421766       7.847010 9.067801 4.296572 7.408240 2.788383 1.659561       5.122071 0.01 
1 1 1 -14 29 8  o 10.45884 2.789069  16.85685       8.299028 9.859354      -114.1 4.871696       29.48355 17.88816       8.648722 11.15742 4.903184 10.75968 2.837060 0.3977413      5.664815 0.02 
1 1 1 -14 29 9  o 19.64636 1.984636  56.34912       10.74446 23.25731      94.7   0.000000       0.000000 56.34912       10.74446 ?        ?        19.64636 1.984636 ?              ?        0.07 
1 1 1 -14 29 10 o 15.97200 2.145278  37.80725       9.331272 10.37568      -107.0 74.76554       29.25261 33.62057       9.845625 20.28968 5.151780 14.92128 2.446414 5.368402       5.703138 0.03 
1 1 1 -14 29 11 o 9.112151 2.844577  12.70372       8.030320 16.84971      -40.0  47.99126       27.63350 9.448852       8.392505 15.95003 5.304192 8.222208 2.916085 7.727824       6.052933 0.03 
1 1 1 -14 29 12 o 19.35918 1.770294  54.62817       9.469229 7.586259      63.3   85.65094       29.68819 51.11469       9.991067 21.56748 5.021132 18.64085 1.947061 2.926626       5.385426 0.03 
1 1 1 -14 29 13 o 13.93421 2.326196  29.57147       8.737022 13.95031      145.1  13.29547       28.04494 31.32093       9.194599 11.21425 4.857199 14.32163 2.381493 -3.107375      5.409610 0.04 
1 1 1 -14 29 14 o 15.48717 2.100514  36.06641       8.854776 11.15050      41.3   40.92530       27.30264 35.49526       9.360747 14.25521 5.232189 15.27937 2.260935 -1.024165      5.699792 0.03 
1 1 1 -14 29 15 o 13.16689 2.467534  27.14742       8.743869 1.073974      96.9   52.40272       25.95998 23.91560       9.286490 15.79699 5.135453 12.16498 2.791600 3.632010       5.845161 0.00 
1 1 1 -14 29 16 o 8.524698 3.326037  10.13064       11.43883 8.484790      -32.2  24.27254       22.15431 4.990098       13.35700 11.47551 4.581156 7.951114 3.396527 3.524394       5.702929 0.01 
1 1 1 -14 29 17 o 9.662728 2.757788  15.50453       7.811539 12.68019      -172.8 40.58155       18.85453 10.30812       8.582808 14.17223 4.347749 8.160360 2.942629 6.011870       5.249951 0.03 
1 1 1 -14 29 18 o 5.704299 2.527578  -0.3665113     7.989899 11.20201      46.1   0.000000       0.000000 -0.3665113     7.989899 ?        ?        5.704299 2.527578 ?              ?        0.01 
1 1 1 -14 29 19 o 7.160831 2.927415  6.175473       9.289409 9.166466      11.7   0.000000       0.000000 6.175473       9.289409 ?        ?        7.160831 2.927415 ?              ?        0.01 
1 1 1 -14 29 20 o 7.435570 3.548141  -7.186276      20.54844 16.06663      -144.1 0.000000       0.000000 -7.186276      20.54844 ?        ?        7.435570 3.548141 ?              ?        0.02 
1 1 1 -14 29 21 o 5.955351 2.965693  -30.11628      19.58249 5.471714      98.8   0.000000       0.000000 -30.11628      19.58249 ?        ?        5.955351 2.965693 ?              ?        0.01 
1 1 1 -14 30 1  o 18.39630 1.859923  49.18950       9.428355 6.682836      -57.3  40.52507       22.24998 51.08579       10.40909 15.30319 4.728132 18.68452 2.026380 -3.381326      5.144069 0.02 
1 1 1 -14 30 2  o 9.227701 2.623116  12.99128       7.081246 8.124200      159.4  16.36151       21.55989 12.58375       7.497166 11.35152 4.523385 9.105874 2.730941 2.245649       5.283848 0.01 
1 1 1 -14 30 3  o 32.55626 1.536831  151.5693       13.93939 17.31360      -79.3  148.9009       41.18173 151.9146       14.81383 29.00385 5.276353 32.54429 1.634459 -3.540445      5.523708 0.09 
1 1 1 -14 30 4  o 25.72395 1.718971  95.36895       12.28337 6.213884      97.0   56.96658       26.57449 105.8029       13.85192 17.78387 5.090113 27.03829 1.844714 -9.254423      5.414076 0.03 
1 1 1 -14 30 5  o 21.04302 1.774352  64.13108       10.33468 4.748442      46.2   50.10817       24.20677 67.25681       11.42859 16.77585 4.875425 21.48734 1.924046 -4.711481      5.241347 0.02 
1 1 1 -14 30 6  o 24.97347 1.706602  90.02254       11.83598 15.56462      -79.2  121.0953       34.05366 85.75306       12.62296 26.41047 4.791458 24.29115 1.874444 2.119329       5.145057 0.06 
1 1 1 -14 30 7  o 13.01880 4.405174  28.63103       19.05258 9.776052      104.0  49.88189       29.92775 14.14911       24.70579 16.15088 5.520200 11.25229 4.702826 4.898593       7.251840 0.02 
1 1 1 -14 30 8  o 15.55706 2.472032  36.75068       10.38561 13.48889      -85.6  0.000000       0.000000 36.75068       10.38561 ?        ?        15.55706 2.472032 ?              ?        0.04 
1 1 1 -14 30 9  o 17.28823 2.062534  44.32915       9.766099 5.319307      -70.3  24.61629       29.66873 46.72468       10.34248 12.64372 5.207112 17.72051 2.131758 -5.076791      5.626580 0.02 
1 1 1 -14 30 10 o 8.593645 2.935294  11.02778       8.461616 3.763958      142.2  -12.78176      27.28571 13.56116       8.900404 9.033109 4.243719 9.328795 3.004888 -0.2956867     5.199856 0.01 
1 1 1 -14 30 11 o 10.30393 2.843416  16.99152       8.452552 2.655021      123.5  21.56074       26.71540 16.48324       8.910288 11.85644 4.917510 10.13040 2.961894 1.726042       5.740620 0.01 
1 1 1 -14 30 12 o 22.24086 1.694551  72.38360       10.45046 6.439848      -31.9  116.7221       31.24764 66.79979       11.08899 25.12084 4.622456 21.24605 1.887746 3.874786       4.993063 0.03 
1 1 1 -14 30 13 o 15.31948 2.660525  37.21281       10.97442 4.349714      124.0  71.11797       25.29830 29.35342       12.18015 19.03965 4.767026 13.14215 3.317417 5.897499       5.807736 0.01 
1 1 1 -14 30 14 o 12.40733 2.528813  24.57236       8.468339 7.065020      26.4   42.37669       22.68546 21.68967       9.128185 14.19530 4.806821 11.45106 2.861457 2.744245       5.594056 0.02 
1 1 1 -14 30 15 o 4.535440 2.144481  -6.680598      7.172959 6.348905      157.8  -8.313011      18.78576 -6.401981      7.760988 7.451727 3.507166 4.797061 2.256654 2.654665       4.170456 0.00 
1 1 1 -14 30 16 o 6.597333 2.945976  -0.7943612E-01 11.06979 8.468767      -54.4  0.000000       0.000000 -0.7943612E-01 11.06979 ?        ?        6.597333 2.945976 ?              ?        0.01 
1 1 1 -14 30 17 o 5.740209 2.578771  -1.140085      8.622073 1.282655      -88.0  0.000000       0.000000 -1.140085      8.622073 ?        ?        5.740209 2.578771 ?              ?        0.00 
1 1 1 -14 30 18 o 8.832401 3.312147  13.78032       11.04978 8.868057      103.4  0.000000       0.000000 13.78032       11.04978 ?        ?        8.832401 3.312147 ?              ?        0.02 
1 1 1 -14 30 19 f 9.293050 3.405835  16.45749       11.56196 8.931141      -92.9  0.000000       0.000000 16.45749       11.56196 ?        ?        9.293050 3.405835 ?              ?        0.02 
1 1 1 -14 30 20 o 10.83104 4.627759  33.57288       24.80552 4.552160      87.9   0.000000       0.000000 33.57288       24.80552 ?        ?        10.83104 4.627759 ?              ?        0.01 
1 1 1 -14 31 1  o 21.73157 1.719985  68.62644       10.35793 16.87116      -116.1 58.53358       21.04678 71.85222       11.89859 18.41677 4.185656 22.12243 1.944871 -3.705658      4.615435 0.06 
1 1 1 -14 31 2  o 7.411780 2.773316  6.938106       7.738155 5.208537      -1.3   29.12409       18.57214 2.277527       8.512212 12.95377 4.349207 6.562018 2.752721 6.391748       5.147142 0.01 
1 1 1 -14 31 3  o 17.78256 1.967657  46.68059       9.612499 9.087143      94.6   31.11241       20.93636 50.83894       10.82038 13.25029 4.613208 18.48090 2.134799 -5.230618      5.083213 0.03 
1 1 1 -14 31 4  o 20.02801 1.864585  58.82837       10.31366 20.00149      -160.6 80.30373       29.28868 55.78844       11.01948 20.60929 5.111599 19.39674 2.065108 1.212549       5.512996 0.07 
1 1 1 -14 31 5  o 13.21240 2.614097  27.17764       9.307882 19.18390      -1.5   52.36452       27.53342 23.92781       9.890162 16.24745 5.289289 12.23259 2.932037 4.014865       6.047596 0.04 
1 1 1 -14 31 6  o 7.458572 2.917825  6.330268       8.822489 21.90302      -132.2 0.000000       0.000000 6.330268       8.822489 ?        ?        7.458572 2.917825 ?              ?        0.03 
1 1 1 -14 31 7  o 12.36237 2.755281  24.27588       9.273251 10.70595      -50.4  -4.921349      27.01125 28.17691       9.873333 9.442740 4.363533 13.35144 2.738771 -3.908700      5.151824 0.02 
1 1 1 -14 31 8  o 25.26801 2.051468  95.02506       14.35813 4.848655      67.0   103.0676       30.56297 92.74738       16.26470 23.39446 4.835864 24.69910 2.386667 -1.304636      5.392750 0.02 
1 1 1 -14 31 9  o 26.15072 2.055423  102.1055       14.89681 9.405142      59.6   104.4426       30.18765 101.3531       17.12748 23.48789 4.763332 25.75093 2.408563 -2.263037      5.337650 0.05 
1 1 1 -14 31 10 o 5.538251 2.489863  -2.201938      8.054223 1.416067      62.2   -14.17203      21.89673 -0.3290181     8.661442 7.783615 3.699653 6.038513 2.655474 1.745102       4.554007 0.00 
1 1 1 -14 31 11 o 7.191511 2.944782  5.099489       9.419156 9.055760      174.2  21.63713       23.23696 1.847912       10.30361 11.18432 4.607396 6.822950 2.949655 4.361371       5.470700 0.01 
1 1 1 -14 31 12 o 9.425042 2.969661  14.79043       8.731784 8.907768      -11.9  13.83783       22.94853 14.95169       9.441978 10.10518 4.385211 9.455034 3.098648 0.6501408      5.369514 0.02 
1 1 1 -14 31 13 o 13.08704 2.609930  27.86172       9.208057 7.532092      81.8   12.24512       22.04783 31.16111       10.13420 9.729427 4.258853 13.77029 2.730599 -4.040867      5.059052 0.02 
1 1 1 -14 31 14 o 11.63708 2.683872  22.53835       8.547954 5.611535      -79.0  25.57115       21.88162 21.99219       9.285790 11.14224 4.516018 11.33219 2.916029 -0.1899586     5.375653 0.01 
1 1 1 -14 31 15 o 6.421585 2.694363  3.559449       8.157697 3.933464      -46.3  0.000000       0.000000 3.559449       8.157697 ?        ?        6.421585 2.694363 ?              ?        0.01 
1 1 1 -14 31 16 o 8.270540 2.917758  11.60715       8.393047 7.903093      -140.4 0.000000       0.000000 11.60715       8.393047 ?        ?        8.270540 2.917758 ?              ?        0.02 
1 1 1 -14 31 17 o 6.628059 2.743104  4.982585       8.288189 8.747497      98.6   0.000000       0.000000 4.982585       8.288189 ?        ?        6.628059 2.743104 ?              ?        0.01 
1 1 1 -14 31 18 o 5.969921 2.724628  -1.239319      10.09119 5.891210      48.8   0.000000       0.000000 -1.239319      10.09119 ?        ?        5.969921 2.724628 ?              ?        0.01 
1 1 1 -14 32 1  o 24.42387 1.720584  87.34500       11.66576 2.829747      -83.6  83.84277       20.87146 88.93623       14.06849 22.49641 3.428949 24.38899 2.084600 -1.892584      4.012885 0.01 
1 1 1 -14 32 2  f 18.57970 2.083097  51.86219       10.62734 3.087972      154.3  52.79796       19.21329 51.44970       12.75640 17.17724 4.066843 18.17637 2.584714 -0.9991322     4.818709 0.01 
1 1 1 -14 32 3  o 11.75362 2.789576  22.30705       9.022311 19.36434      164.0  31.27707       18.32596 19.43728       10.36557 12.96198 4.319749 10.80079 3.204426 2.161192       5.378529 0.04 
1 1 1 -14 32 4  o 9.105857 3.236483  12.89709       10.34303 8.201992      -38.9  0.000000       0.000000 12.89709       10.34303 ?        ?        9.105857 3.236483 ?              ?        0.01 
1 1 1 -14 32 5  o 9.579372 3.066551  14.96416       9.279603 7.508232      178.8  18.16335       24.88460 14.44743       10.00098 11.01391 4.667903 9.452169 3.191617 1.561742       5.654709 0.01 
1 1 1 -14 32 6  o 14.91124 2.522576  34.98069       10.13479 17.65754      -77.8  40.08502       27.45487 34.17540       10.90499 13.61914 5.195007 14.56552 2.781117 -0.9463854     5.892598 0.05 
1 1 1 -14 32 7  o 8.264766 3.071173  10.02137       9.457398 14.15525      65.3   -12.76266      23.96797 14.22296       10.29254 8.146976 3.871880 9.344948 3.235613 -1.197971      5.045855 0.02 
1 1 1 -14 32 8  o 8.533519 3.073056  11.29605       9.356765 9.465269      148.7  3.773607       22.86165 12.80967       10.25500 9.183300 4.155580 8.964626 3.218572 0.2186737      5.256239 0.02 
1 1 1 -14 32 9  o 10.16460 3.096536  17.59090       9.585663 4.091774      137.2  43.29335       23.50036 12.46111       10.49875 14.04212 4.887617 8.858835 3.245664 5.183280       5.867123 0.01 
1 1 1 -14 32 10 o 12.84820 4.810502  36.53294       23.28944 7.220201      57.3   36.53294       23.28944 0.000000       0.000000 12.84820 4.810502 ?        ?        ?              ?        0.02 
1 1 1 -14 32 11 o 8.051043 2.970788  9.999156       8.821344 8.423991      -177.2 19.82290       21.02369 7.900066       9.718204 10.45373 4.351264 7.683330 3.044929 2.770400       5.310847 0.01 
1 1 1 -14 32 12 o 9.036502 2.963291  13.96545       8.634530 7.734715      -32.8  -2.906594      21.93676 17.05865       9.392735 8.171268 3.828062 9.856408 3.076358 -1.685141      4.911012 0.02 
1 1 1 -14 32 13 o 16.16133 2.478426  42.54073       10.83439 5.393255      169.1  0.000000       0.000000 42.54073       10.83439 ?        ?        16.16133 2.478426 ?              ?        0.02 
1 1 1 -14 32 14 o 11.15671 2.945660  22.14095       9.315579 3.698211      -76.0  0.000000       0.000000 22.14095       9.315579 ?        ?        11.15671 2.945660 ?              ?        0.01 
1 1 1 -14 32 15 o 9.482064 3.040195  16.44517       9.118123 4.544714      111.3  0.000000       0.000000 16.44517       9.118123 ?        ?        9.482064 3.040195 ?              ?        0.01 
1 1 1 -14 32 16 o 5.889513 2.606758  0.9851274      8.475333 7.252728      -33.0  0.000000       0.000000 0.9851274      8.475333 ?        ?        5.889513 2.606758 ?              ?        0.01 
1 1 1 -14 32 17 o 5.744570 2.641175  -1.836733      9.719226 7.404754      113.6  0.000000       0.000000 -1.836733      9.719226 ?        ?        5.744570 2.641175 ?              ?        0.01 
1 1 1 -14 32 18 o 9.165283 4.130974  19.51734       22.33091 4.412151      -71.6  0.000000       0.000000 19.51734       22.33091 ?        ?        9.165283 4.130974 ?              ?        0.01 
1 1 1 -14 33 1  o 10.22923 3.066982  17.65034       9.456724 16.43590      126.4  -1.587091      17.99749 24.98742       11.11475 7.977456 3.640014 12.04820 3.234353 -4.070746      4.869368 0.03 
1 1 1 -14 33 2  o 11.20825 5.005399  19.65102       31.96419 5.178214      -160.0 0.000000       0.000000 19.65102       31.96419 ?        ?        11.20825 5.005399 ?              ?        0.01 
1 1 1 -14 33 3  o 4.986454 2.381795  -9.882991      9.307383 8.645782      -16.7  -0.3135760E-01 21.92022 -12.04976      10.28009 8.689421 3.984532 5.106438 2.455935 3.582983       4.680610 0.01 
1 1 1 -14 33 4  o 6.615174 2.850650  2.040545       9.563101 11.92835      125.2  28.91316       23.26184 -3.424863      10.49060 11.90094 4.712662 6.075313 2.774749 5.825631       5.468859 0.01 
1 1 1 -14 33 5  o 9.315439 3.186690  14.55733       9.973889 15.19587      -68.1  2.719441       23.86192 17.06336       10.97896 9.082754 4.162050 9.931796 3.344016 -0.8490419     5.339017 0.03 
1 1 1 -14 33 6  o 9.980104 3.141324  17.18767       9.772840 7.786950      121.8  49.82459       23.41664 10.30408       10.75418 14.92807 4.879066 8.351788 3.234342 6.576283       5.853738 0.02 
1 1 1 -14 33 7  o 6.593312 2.825729  2.630865       9.300019 10.46265      129.4  -9.815961      21.14873 5.614775       10.35495 7.667186 3.641899 7.348934 3.055917 0.3182516      4.754162 0.01 
1 1 1 -14 33 8  o 9.960029 3.321116  17.69809       10.83195 4.398247      -38.7  -0.7297040     22.21468 23.44604       12.40681 8.420756 3.914022 11.22658 3.540196 -2.805821      5.277552 0.01 
1 1 1 -14 33 9  o 8.231974 3.069356  10.85258       9.461583 2.590191      -54.6  41.30724       21.94328 3.897361       10.48649 13.28031 4.714732 7.005116 3.001359 6.275196       5.588994 0.00 
1 1 1 -14 33 10 f 6.424248 2.781020  2.330097       9.183750 3.844154      -45.2  -11.66075      20.76127 5.733739       10.24009 7.308097 3.508418 7.233369 3.025742 0.7472849E-01  4.632937 0.01 
1 1 1 -14 33 11 o 7.893687 3.106216  9.529523       10.04864 2.788385      97.4   0.000000       0.000000 9.529523       10.04864 ?        ?        7.893687 3.106216 ?              ?        0.00 
1 1 1 -14 33 12 f 5.000491 2.499903  -29.77253      14.51185 4.265085      -107.0 0.000000       0.000000 -29.77253      14.51185 ?        ?        5.000491 2.499903 ?              ?        0.00 
1 1 1 -14 33 13 o 8.164585 3.080427  11.45732       9.589622 7.702537      -79.5  0.000000       0.000000 11.45732       9.589622 ?        ?        8.164585 3.080427 ?              ?        0.01 
1 1 1 -14 33 14 o 7.910452 2.992840  10.79503       9.066500 2.629837      78.2   0.000000       0.000000 10.79503       9.066500 ?        ?        7.910452 2.992840 ?              ?        0.01 
1 1 1 -14 33 15 o 5.738723 2.567449  0.4205042      8.450411 1.900009      -1.7   0.000000       0.000000 0.4205042      8.450411 ?        ?        5.738723 2.567449 ?              ?        0.00 
1 1 1 -14 33 16 o 8.099173 3.817292  6.135931       22.39661 5.114073      138.2  0.000000       0.000000 6.135931       22.39661 ?        ?        8.099173 3.817292 ?              ?        0.01 
1 1 1 -14 34 1  o 7.728798 3.075608  7.983348       9.954131 5.822705      -169.3 8.834365       22.81404 7.783245       11.06269 9.357139 4.199934 7.853004 3.200588 1.504135       5.280456 0.01 
1 1 1 -14 34 2  o 16.01366 2.546905  41.42835       11.01380 5.483083      32.9   59.58326       25.47674 37.25551       12.21413 15.88217 5.080774 14.73213 3.067302 1.150043       5.934864 0.02 
1 1 1 -14 34 3  o 6.403181 2.862096  -0.3072088     10.47564 2.845964      46.2   6.386104       22.95098 -2.068604      11.77359 9.088336 4.132782 6.495098 2.956074 2.593238       5.081167 0.00 
1 1 1 -14 34 4  o 14.85957 4.356805  46.45371       19.25578 5.018785      -154.4 59.46868       25.59677 29.48608       29.22632 15.63186 5.100626 11.37483 4.942391 4.257032       7.102367 0.02 
1 1 1 -14 34 5  o 9.669225 3.356667  16.80860       11.08036 6.015162      45.2   0.000000       0.000000 16.80860       11.08036 ?        ?        9.669225 3.356667 ?              ?        0.01 
1 1 1 -14 34 6  o 4.381555 2.158106  -16.40029      9.363914 6.258977      -167.8 -15.09061      20.81574 -16.73256      10.48467 7.123684 3.443162 4.714177 2.314307 2.409508       4.148661 0.00 
1 1 1 -14 34 7  o 9.931609 3.185466  17.92053       10.00969 6.733028      -133.2 23.75692       23.13868 16.57686       11.10228 10.54027 4.485472 9.524420 3.356169 1.015849       5.602082 0.01 
1 1 1 -14 34 8  o 13.09169 2.870277  29.78301       10.20857 9.930992      18.4   24.31074       23.20321 31.09653       11.36792 10.48361 4.477461 13.12076 3.142525 -2.637151      5.470203 0.03 
1 1 1 -14 34 9  o 10.56316 3.193218  20.83283       10.22062 6.069702      106.4  20.91143       24.04647 20.81550       11.29130 9.988000 4.407159 10.39649 3.387371 -0.4084854     5.558537 0.02 
1 1 1 -14 34 10 o 9.288197 3.332349  16.40505       10.99066 8.175621      -48.9  0.000000       0.000000 16.40505       10.99066 ?        ?        9.288197 3.332349 ?              ?        0.02 
1 1 1 -14 34 11 o 4.764443 2.306181  -10.78042      9.423279 3.633101      119.7  0.000000       0.000000 -10.78042      9.423279 ?        ?        4.764443 2.306181 ?              ?        0.00 
1 1 1 -14 34 12 o 6.793070 2.927182  4.709910       10.08263 6.958551      -136.2 0.000000       0.000000 4.709910       10.08263 ?        ?        6.793070 2.927182 ?              ?        0.01 
1 1 1 -14 34 13 o 10.69899 3.171894  22.41170       10.15916 4.473092      39.3   0.000000       0.000000 22.41170       10.15916 ?        ?        10.69899 3.171894 ?              ?        0.01 
1 1 1 -14 35 1  o 6.492207 2.867989  1.230697       10.21155 9.996456      16.4   -20.33852      23.72868 6.133201       11.31268 7.260787 3.547023 7.478298 3.157305 -0.2175107     4.748678 0.01 
1 1 1 -14 35 2  o 7.988849 3.134941  9.797600       10.21080 3.664709      -165.0 -12.64426      23.00499 15.30340       11.39470 7.536601 3.637064 9.222508 3.380926 -1.685907      4.965773 0.01 
1 1 1 -14 35 3  o 8.440420 3.202527  11.97862       10.39916 1.080087      17.5   8.343567       23.44898 12.86857       11.60253 8.986200 4.120812 8.682156 3.360250 0.3040447      5.317177 0.00 
1 1 1 -14 35 4  o 4.793668 2.326401  -12.29883      9.752409 8.437199      46.4   -23.58504      21.99288 -9.536373      10.88066 6.749671 3.321167 5.367852 2.567038 1.381819       4.197598 0.01 
1 1 1 -14 35 5  o 6.762639 2.899005  4.022387       9.793021 9.538223      -155.0 0.8622385      23.13050 4.712564       10.80965 8.275906 3.894007 7.061865 3.036808 1.214040       4.938167 0.01 
1 1 1 -14 35 6  o 8.236378 3.678919  7.629587       17.27610 4.232726      93.7   0.4505029      23.04674 16.83800       26.10162 8.178782 3.860144 9.585205 4.377424 -1.406423      5.836313 0.01 
1 1 1 -14 35 7  o 6.659159 2.882858  3.640333       9.869668 7.884991      -25.8  -15.38470      22.71148 8.069659       10.95851 7.137904 3.483333 7.578427 3.146885 -0.4405231     4.694304 0.01 
1 1 1 -14 35 8  o 15.21906 2.937839  41.38068       12.03941 5.109162      87.7   0.000000       0.000000 41.38068       12.03941 ?        ?        15.21906 2.937839 ?              ?        0.02 
1 1 1 -14 35 9  o 5.366809 2.548820  -7.018296      10.35063 5.568904      -137.2 0.000000       0.000000 -7.018296      10.35063 ?        ?        5.366809 2.548820 ?              ?        0.01 
1 1 1 -13 0  1  o 110.6021 2.207197  1711.082       68.14358 115.4370      180.0  1711.082       68.14358 1711.082       68.14358 110.6021 2.207197 110.6021 2.207197 0.000000       0.000000 0.19 
1 1 1 -13 0  2  o 193.7363 3.152479  5248.513       170.5354 41.53005      180.0  5248.513       170.5354 5248.513       170.5354 193.7363 3.152479 193.7363 3.152479 0.000000       0.000000 0.12 
1 1 1 -13 0  3  o 20.84523 2.733019  63.76777       15.15900 5.425954      0.0    63.76777       15.15900 63.76777       15.15900 20.84523 2.733019 20.84523 2.733019 0.000000       0.000000 0.00 
1 1 1 -13 0  4  o 397.6618 8.421914  22152.75       934.7504 303.4106      0.0    22152.75       934.7504 22152.75       934.7504 397.6618 8.421914 397.6618 8.421914 0.000000       0.000000 0.95 
1 1 1 -13 0  5  o 273.6025 4.204724  10468.68       321.2456 90.94476      180.0  10468.68       321.2456 10468.68       321.2456 273.6025 4.204724 273.6025 4.204724 0.000000       0.000000 0.38 
1 1 1 -13 0  6  o 14.33653 3.631044  33.68636       12.57531 120.3326      180.0  33.68636       12.57531 33.68636       12.57531 14.33653 3.631044 14.33653 3.631044 0.000000       0.000000 0.03 
1 1 1 -13 0  7  o 369.4706 5.535671  19096.24       571.1382 139.9969      180.0  19096.24       571.1382 19096.24       571.1382 369.4706 5.535671 369.4706 5.535671 0.000000       0.000000 0.71 
1 1 1 -13 0  8  o 656.5353 9.647678  60397.11       1768.807 26.99528      180.0  60397.11       1768.807 60397.11       1768.807 656.5353 9.647678 656.5353 9.647678 0.000000       0.000000 0.30 
1 1 1 -13 0  9  o 271.5999 5.904366  10329.68       447.5589 108.9331      180.0  10329.68       447.5589 10329.68       447.5589 271.5999 5.904366 271.5999 5.904366 0.000000       0.000000 0.49 
1 1 1 -13 0  10 f 161.5879 2.722188  3651.522       122.8174 20.70643      0.0    3651.522       122.8174 3651.522       122.8174 161.5879 2.722188 161.5879 2.722188 0.000000       0.000000 0.06 
1 1 1 -13 0  11 o 213.5738 3.388824  6379.741       202.0977 47.54375      180.0  6379.741       202.0977 6379.741       202.0977 213.5738 3.388824 213.5738 3.388824 0.000000       0.000000 0.21 
1 1 1 -13 0  12 o 69.43129 1.800801  674.8936       34.87957 34.05425      180.0  674.8936       34.87957 674.8936       34.87957 69.43129 1.800801 69.43129 1.800801 0.000000       0.000000 0.06 
1 1 1 -13 0  13 o 69.89552 1.796212  683.9492       35.02428 133.4723      0.0    683.9492       35.02428 683.9492       35.02428 69.89552 1.796212 69.89552 1.796212 0.000000       0.000000 0.24 
1 1 1 -13 0  14 o 322.9534 4.889937  14607.18       440.9908 82.02945      180.0  14607.18       440.9908 14607.18       440.9908 322.9534 4.889937 322.9534 4.889937 0.000000       0.000000 0.65 
1 1 1 -13 0  16 o 147.4729 2.080974  3041.627       85.70273 83.20287      0.0    3041.627       85.70273 3041.627       85.70273 147.4729 2.080974 147.4729 2.080974 0.000000       0.000000 0.44 
1 1 1 -13 0  17 o 91.44534 1.598981  1169.703       40.82406 49.04596      180.0  1169.703       40.82406 1169.703       40.82406 91.44534 1.598981 91.44534 1.598981 0.000000       0.000000 0.18 
1 1 1 -13 0  18 o 120.8862 1.853502  2044.106       62.56776 41.23797      180.0  2044.106       62.56776 2044.106       62.56776 120.8862 1.853502 120.8862 1.853502 0.000000       0.000000 0.21 
1 1 1 -13 0  19 o 182.9851 4.387685  4703.640       224.0256 11.67722      0.0    4703.640       224.0256 4703.640       224.0256 182.9851 4.387685 182.9851 4.387685 0.000000       0.000000 0.09 
1 1 1 -13 0  20 o 61.01969 1.532207  521.4000       26.08430 60.88868      180.0  521.4000       26.08430 521.4000       26.08430 61.01969 1.532207 61.01969 1.532207 0.000000       0.000000 0.17 
1 1 1 -13 0  21 o 86.96627 1.721659  1058.580       41.79502 16.60833      180.0  1058.580       41.79502 1058.580       41.79502 86.96627 1.721659 86.96627 1.721659 0.000000       0.000000 0.06 
1 1 1 -13 0  22 o 12.46474 3.506417  26.31441       10.56988 27.92349      0.0    26.31441       10.56988 26.31441       10.56988 12.46474 3.506417 12.46474 3.506417 0.000000       0.000000 0.02 
1 1 1 -13 0  23 o 81.82009 1.891275  937.8695       43.18184 26.26542      180.0  937.8695       43.18184 937.8695       43.18184 81.82009 1.891275 81.82009 1.891275 0.000000       0.000000 0.10 
1 1 1 -13 0  24 f 53.93583 1.784066  408.2727       26.81761 25.91617      180.0  408.2727       26.81761 408.2727       26.81761 53.93583 1.784066 53.93583 1.784066 0.000000       0.000000 0.07 
1 1 1 -13 0  25 o 29.50852 2.153538  123.8592       17.53267 36.72172      180.0  123.8592       17.53267 123.8592       17.53267 29.50852 2.153538 29.50852 2.153538 0.000000       0.000000 0.05 
1 1 1 -13 0  26 o 40.27635 1.939832  228.7610       21.71264 23.49054      0.0    228.7610       21.71264 228.7610       21.71264 40.27635 1.939832 40.27635 1.939832 0.000000       0.000000 0.05 
1 1 1 -13 0  27 o 54.78534 1.865511  422.1224       28.47927 43.72272      0.0    422.1224       28.47927 422.1224       28.47927 54.78534 1.865511 54.78534 1.865511 0.000000       0.000000 0.15 
1 1 1 -13 0  28 o 51.29065 2.585839  373.5412       36.83934 14.46321      180.0  373.5412       36.83934 373.5412       36.83934 51.29065 2.585839 51.29065 2.585839 0.000000       0.000000 0.06 
1 1 1 -13 0  29 o 32.15640 2.227377  147.7563       19.78685 23.41089      0.0    147.7563       19.78685 147.7563       19.78685 32.15640 2.227377 32.15640 2.227377 0.000000       0.000000 0.07 
1 1 1 -13 0  30 o 10.06096 4.718601  21.62509       14.86454 10.80388      180.0  21.62509       14.86454 21.62509       14.86454 10.06096 4.718601 10.06096 4.718601 0.000000       0.000000 0.01 
1 1 1 -13 0  31 f 8.857058 4.708732  17.17519       15.74444 14.91137      0.0    17.17519       15.74444 17.17519       15.74444 8.857058 4.708732 8.857058 4.708732 0.000000       0.000000 0.01 
1 1 1 -13 0  32 f 9.469995 4.825758  20.44041       16.04476 6.427249      0.0    20.44041       16.04476 20.44041       16.04476 9.469995 4.825758 9.469995 4.825758 0.000000       0.000000 0.01 
1 1 1 -13 0  33 o 30.49295 2.559215  137.3832       21.43664 5.768895      0.0    137.3832       21.43664 137.3832       21.43664 30.49295 2.559215 30.49295 2.559215 0.000000       0.000000 0.02 
1 1 1 -13 0  34 o 7.828786 4.397116  14.25869       14.54087 7.109590      0.0    14.25869       14.54087 14.25869       14.54087 7.828786 4.397116 7.828786 4.397116 0.000000       0.000000 0.01 
1 1 1 -13 0  35 o 20.09661 2.253294  61.01019       12.24389 11.57234      180.0  61.01019       12.24389 61.01019       12.24389 20.09661 2.253294 20.09661 2.253294 0.000000       0.000000 0.04 
1 1 1 -13 0  36 f 5.745914 3.630482  4.814308       12.44115 4.202092      0.0    4.814308       12.44115 4.814308       12.44115 5.745914 3.630482 5.745914 3.630482 0.000000       0.000000 0.00 
1 1 1 -13 0  37 o 6.816064 3.815840  11.39915       10.90597 4.355220      180.0  11.39915       10.90597 11.39915       10.90597 6.816064 3.815840 6.816064 3.815840 0.000000       0.000000 0.00 
1 1 1 -13 1  1  o 281.0209 4.315987  11040.86       338.8672 26.91235      94.8   11040.86       338.8672 0.000000       0.000000 281.0209 4.315987 ?        ?        ?              ?        0.11 
1 1 1 -13 1  2  o 288.1578 3.602811  11605.82       290.0565 104.2214      78.3   11600.35       354.9283 11616.83       503.2929 288.0511 4.410219 288.1382 6.251860 -0.8700562E-01 7.650868 0.41 
1 1 1 -13 1  3  o 112.1691 1.541366  1757.802       48.30475 118.0848      -76.8  1726.417       67.61415 1790.520       69.03445 111.1578 2.177142 113.2026 2.182723 -2.044807      3.082892 0.20 
1 1 1 -13 1  4  f 175.7731 2.055549  4316.803       100.9464 155.0512      135.9  4310.146       142.8175 4323.450       142.7023 175.6220 2.910661 175.8930 2.903833 -0.2709808     4.111471 0.39 
1 1 1 -13 1  5  o 336.6790 4.144173  15846.49       389.8206 91.23830      -124.4 15258.66       649.7895 16177.00       487.2384 330.1459 7.044594 340.1055 5.127634 -9.959564      8.713147 0.44 
1 1 1 -13 1  6  o 344.2802 3.661362  16567.86       352.1808 142.0113      42.8   16827.82       506.3083 16324.17       490.1998 346.8627 5.224522 341.6396 5.135635 5.223175       7.326006 0.62 
1 1 1 -13 1  7  o 414.6950 5.035877  24052.79       583.4649 110.1725      116.7  24654.48       1036.463 23773.65       705.9477 419.3200 8.847027 412.1613 6.130479 7.158630       10.76349 0.61 
1 1 1 -13 1  8  o 232.6545 2.572975  7564.026       167.2468 99.10380      -1.9   7627.728       238.3837 7502.276       234.7047 233.5913 3.652658 231.6636 3.626211 1.927734       5.146972 0.38 
1 1 1 -13 1  9  f 241.7727 2.658676  8169.077       179.5906 87.28948      165.8  8230.519       255.8544 8109.405       252.1451 242.6299 3.774310 240.8396 3.747243 1.790375       5.318576 0.36 
1 1 1 -13 1  10 o 296.5579 3.683256  12296.85       305.1773 60.11979      -150.8 12366.01       375.8444 12163.01       522.8428 297.3220 4.524495 294.6761 6.350610 2.645935       7.797519 0.33 
1 1 1 -13 1  11 o 130.5507 1.661845  2381.419       60.61504 35.05578      141.2  2416.201       86.57150 2347.968       84.89822 131.4858 2.356597 129.6162 2.344382 1.869583       3.324105 0.10 
1 1 1 -13 1  12 o 98.38412 1.422607  1352.441       39.10396 77.72867      35.5   1383.060       56.03835 1323.382       54.59269 99.48146 2.016194 97.31171 2.007976 2.169754       2.845524 0.18 
1 1 1 -13 1  13 o 183.1797 2.117023  4690.038       108.3462 82.13268      25.2   4606.415       150.9870 4778.808       155.5649 181.4901 2.977665 184.8526 3.012139 -3.362564      4.235501 0.37 
1 1 1 -13 1  14 o 238.4536 3.042215  7954.652       202.6771 80.56214      156.9  7909.550       247.0205 8047.560       354.5381 237.6911 3.719712 239.4880 5.298688 -1.796921      6.473975 0.49 
1 1 1 -13 1  15 o 322.7834 2.816042  14578.04       253.9575 53.07050      -118.5 14574.94       359.1228 14581.13       359.1775 322.4901 3.985803 322.5587 3.985562 -0.6860352E-01 5.636606 0.47 
1 1 1 -13 1  16 o 112.7172 1.354260  1775.694       42.64845 59.82366      -115.4 1768.760       66.95715 1780.429       55.32265 112.4574 2.131071 112.8492 1.754664 -0.3917389     2.760491 0.25 
1 1 1 -13 1  17 o 37.66050 1.022341  198.3425       10.74709 33.72781      134.0  198.8646       15.17449 197.8170       15.22298 37.69015 1.443707 37.59013 1.452221 0.1000214      2.047739 0.05 
1 1 1 -13 1  18 o 111.9371 1.556101  1751.867       48.66568 38.98557      -35.5  1887.758       106.8589 1716.307       54.66353 115.9773 3.301178 110.7815 1.766117 5.195786       3.743921 0.18 
1 1 1 -13 1  19 o 58.41895 1.052722  476.9612       17.18218 64.51596      -141.7 490.5122       24.54578 463.9412       24.06003 59.21133 1.484923 57.58352 1.496772 1.627815       2.108393 0.16 
1 1 1 -13 1  20 o 82.28544 1.294651  946.5816       29.76367 61.11108      119.8  990.1958       38.82588 884.4219       46.35129 84.13964 1.651619 79.46191 2.089628 4.677727       2.663530 0.23 
1 1 1 -13 1  21 o 100.2329 1.336444  1404.764       37.42588 77.77592      24.8   1492.479       51.51998 1306.757       54.45855 103.2775 1.785498 96.61615 2.017463 6.661301       2.694097 0.33 
1 1 1 -13 1  22 f 100.6676 1.443963  1417.436       40.61220 55.39713      -124.1 1432.694       57.70597 1402.462       57.16647 101.1448 2.042051 100.0716 2.044653 1.073166       2.889737 0.24 
1 1 1 -13 1  23 o 79.53126 1.328532  884.7087       29.52030 4.673268      -163.8 889.0929       41.69000 880.3000       41.80625 79.67888 1.872742 79.28236 1.887356 0.3965225      2.658811 0.02 
1 1 1 -13 1  24 o 20.03167 2.071225  56.85758       11.42491 17.03689      79.2   60.12748       13.68263 49.32806       20.76278 20.55316 2.429679 18.29966 4.156065 2.253498       4.814169 0.02 
1 1 1 -13 1  25 o 92.63371 1.428316  1201.289       36.96613 33.43002      -34.5  1209.321       52.47486 1193.377       52.08335 92.84316 2.022975 92.22940 2.021244 0.6137619      2.859695 0.15 
1 1 1 -13 1  26 o 27.30167 1.573998  104.8241       11.95527 67.93153      24.4   113.5358       17.02226 96.34377       16.79464 28.33618 2.166562 26.06274 2.331011 2.273436       3.182389 0.10 
1 1 1 -13 1  27 o 28.82089 2.152970  117.6998       17.21102 39.12792      -136.0 134.1005       25.73227 104.4235       23.15184 30.56756 3.053886 26.91684 3.137329 3.650717       4.378248 0.08 
1 1 1 -13 1  28 o 22.49639 1.808144  71.76517       11.26902 8.806013      -128.8 66.76791       15.52565 77.32921       16.38246 21.51052 2.638579 23.18850 2.571888 -1.677980      3.684659 0.02 
1 1 1 -13 1  29 o 17.01395 2.609767  42.29366       12.01029 30.65884      41.2   54.99305       15.09882 20.41491       19.81815 19.36729 2.877716 12.42158 4.472491 6.945710       5.318310 0.05 
1 1 1 -13 1  30 o 4.894950 2.359611  -14.28384      9.618106 22.66683      -121.2 -21.67186      13.03129 -5.443071      14.25504 5.498246 2.673138 7.372818 3.313722 -1.874572      4.257513 0.01 
1 1 1 -13 1  31 o 24.83891 1.887745  88.67258       13.00236 19.54127      -114.7 99.76106       18.32728 77.43566       18.44954 26.06487 2.549258 22.73422 2.976042 3.330650       3.918615 0.05 
1 1 1 -13 1  32 o 23.71620 2.047323  82.09631       13.43301 33.01881      36.0   94.77644       19.06718 69.60077       18.92788 25.06816 2.768473 21.11035 3.318578 3.957813       4.321736 0.09 
1 1 1 -13 1  33 o 8.946973 2.571521  12.37985       6.768933 9.833714      106.1  22.65430       7.621407 -25.99499      14.72920 12.18711 2.323104 5.569308 2.735909 6.617806       3.589151 0.01 
1 1 1 -13 1  34 o 16.32812 1.810875  39.49280       8.122317 10.40028      -149.6 39.16901       9.379265 40.46383       16.24245 16.08494 2.140135 15.14822 3.834792 0.9367170      4.391561 0.02 
1 1 1 -13 1  35 o 7.776936 3.448821  1.951599       14.90601 7.249515      72.1   0.000000       0.000000 1.951599       14.90601 ?        ?        7.776936 3.448821 ?              ?        0.01 
1 1 1 -13 1  36 o 15.16292 2.373148  36.63101       9.724068 15.15188      -145.5 57.25921       12.28363 2.003755       15.91493 19.01573 2.362899 7.789301 3.501089 11.22643       4.223851 0.03 
1 1 1 -13 1  37 f 8.057187 3.022489  10.49516       9.203292 6.713086      -19.0  19.87812       11.40494 -7.020930      15.58267 10.27988 3.407245 6.719527 3.172230 3.560357       4.655358 0.01 
1 1 1 -13 2  1  o 258.4490 3.275544  9335.433       236.5207 119.6291      125.5  9377.759       290.7328 9252.594       406.7289 259.0036 4.017700 257.1799 5.660531 1.823669       6.941435 0.42 
1 1 1 -13 2  2  o 184.4634 2.143353  4754.296       110.4625 102.2651      -76.4  4634.744       152.7390 4885.396       159.9451 182.1122 3.001927 186.9704 3.061874 -4.858124      4.287964 0.28 
1 1 1 -13 2  3  o 228.5804 2.543450  7300.918       162.4325 65.32639      46.0   7285.149       229.3748 7316.781       230.0553 228.3023 3.596041 228.7973 3.598907 -0.4950104     5.087597 0.22 
1 1 1 -13 2  4  o 555.1003 5.780791  43106.52       896.5399 187.5700      -124.7 42814.55       1258.881 43407.02       1277.114 552.8283 8.150486 556.6282 8.212086 -3.799927      11.57017 0.83 
1 1 1 -13 2  5  o 418.6235 6.228273  24522.64       728.4539 47.90403      136.6  0.000000       0.000000 24522.64       728.4539 ?        ?        418.6235 6.228273 ?              ?        0.31 
1 1 1 -13 2  6  o 369.3867 5.529664  19087.67       570.6774 114.1502      11.2   0.000000       0.000000 19087.67       570.6774 ?        ?        369.3867 5.529664 ?              ?        0.57 
1 1 1 -13 2  7  o 180.6044 2.092737  4557.542       105.5975 66.36043      -123.4 4709.620       153.9083 4422.278       145.1511 183.5721 3.000852 177.8860 2.920570 5.686096       4.187463 0.20 
1 1 1 -13 2  8  o 160.7815 1.915173  3611.918       86.03099 175.5290      83.5   3667.308       123.4324 3559.588       119.9736 161.9934 2.727227 159.5974 2.690601 2.396011       3.831071 0.45 
1 1 1 -13 2  9  o 113.5652 1.529505  1801.906       48.52966 23.75046      115.9  1824.062       69.23617 1780.509       68.04201 114.2532 2.168972 112.8811 2.157471 1.372070       3.059268 0.05 
1 1 1 -13 2  10 o 419.1303 4.406525  24573.37       516.0076 20.28120      -38.1  24396.59       723.9107 24755.96       735.7225 417.3431 6.208418 420.3955 6.263906 -3.052368      8.819352 0.17 
1 1 1 -13 2  11 o 163.3390 2.235592  3728.570       102.0219 29.35531      -14.9  3781.127       126.4105 3630.378       172.7841 164.4684 2.750994 161.1082 3.838622 3.360260       4.722604 0.10 
1 1 1 -13 2  12 o 245.0245 3.108773  8395.240       212.8185 106.6872      103.3  8438.471       261.8443 8311.102       365.2981 245.5926 3.816077 243.5532 5.368375 2.039398       6.586494 0.53 
1 1 1 -13 2  13 o 244.9857 2.691642  8391.987       184.2336 14.30693      -20.6  8469.715       262.9216 8317.007       258.2330 246.0015 3.825408 243.7778 3.791463 2.223755       5.385994 0.10 
1 1 1 -13 2  14 o 78.67963 1.157536  864.9674       25.44530 33.57303      -27.7  834.6384       40.14260 885.3384       32.89899 77.27467 1.859334 79.59526 1.479396 -2.320587      2.376076 0.08 
1 1 1 -13 2  15 o 161.9599 1.929865  3667.184       87.32635 40.53851      -129.1 3655.006       123.2755 3679.449       123.7219 161.6281 2.729916 162.1676 2.730685 -0.5394745     3.861228 0.20 
1 1 1 -13 2  16 o 87.75640 1.102772  1076.165       27.03806 35.23286      152.7  1079.673       38.49521 1072.749       37.98507 87.88484 1.567768 87.60315 1.551966 0.2816925      2.206014 0.12 
1 1 1 -13 2  17 o 110.8826 1.743163  1719.212       54.00232 13.58375      120.7  0.000000       0.000000 1719.212       54.00232 ?        ?        110.8826 1.743163 ?              ?        0.06 
1 1 1 -13 2  18 o 107.2888 1.344317  1609.053       40.29647 26.22372      96.6   1585.256       52.17502 1644.232       63.43722 106.4684 1.754007 108.4054 2.094511 -1.937004      2.731943 0.12 
1 1 1 -13 2  19 o 76.79666 1.101286  824.2924       23.62943 62.70503      18.6   816.9235       33.41491 831.6633       33.41919 76.43328 1.564757 77.12041 1.551014 -0.6871338     2.203205 0.21 
1 1 1 -13 2  20 o 77.70754 1.132931  844.0426       24.59674 51.65155      45.2   827.4255       34.94038 860.3674       34.63174 76.91469 1.625951 78.43347 1.580382 -1.518784      2.267449 0.18 
1 1 1 -13 2  21 o 47.05171 1.142097  309.4767       15.01375 79.05505      153.6  313.0528       21.16495 305.8544       21.30101 47.27998 1.604571 46.73043 1.634024 0.5495491      2.290127 0.16 
1 1 1 -13 2  22 o 50.81833 1.347087  361.4131       19.10926 130.9663      -50.9  387.1956       24.76436 323.4669       30.04339 52.57470 1.688118 47.99426 2.246756 4.580437       2.810277 0.29 
1 1 1 -13 2  23 o 89.33255 1.388237  1116.352       34.64847 34.31547      73.4   1171.583       50.03304 1065.457       48.02905 91.45318 1.958156 87.21121 1.971155 4.241966       2.778458 0.14 
1 1 1 -13 2  24 o 17.76076 1.963039  44.74889       9.578579 16.01918      153.1  44.58384       13.22949 44.93073       13.88671 17.59448 2.783783 17.63975 2.919763 -0.4526711E-01 4.034162 0.01 
1 1 1 -13 2  25 o 72.53519 1.335222  736.3861       27.05909 36.28152      17.6   759.5416       38.60916 714.0328       37.93442 73.57436 1.879788 71.33039 1.905184 2.243973       2.676440 0.13 
1 1 1 -13 2  26 f 29.37453 2.242637  122.0772       18.26606 15.33737      13.7   0.000000       0.000000 122.0772       18.26606 ?        ?        29.37453 2.242637 ?              ?        0.03 
1 1 1 -13 2  27 o 57.90989 1.338845  470.1169       21.66176 45.16513      -155.5 464.7587       30.27234 475.7392       31.00969 57.44938 1.888602 58.11895 1.912320 -0.6695709     2.687710 0.18 
1 1 1 -13 2  28 o 44.56038 1.370649  279.0626       17.04391 11.22870      -3.2   305.5428       24.34464 253.6053       23.86983 46.50784 1.877413 42.32510 2.024424 4.182743       2.760973 0.04 
1 1 1 -13 2  29 o 42.90484 1.450801  259.3904       17.36600 4.936133      -56.7  239.9221       24.30801 279.6848       24.81841 41.05738 2.126324 44.38115 2.006733 -3.323765      2.923736 0.02 
1 1 1 -13 2  30 o 20.04551 2.481128  58.58818       13.59922 19.68564      163.0  53.12211       16.47046 70.29679       24.10574 18.79697 3.254000 21.24496 4.210062 -2.447987      5.321009 0.04 
1 1 1 -13 2  31 o 16.96038 1.652781  41.27916       7.732565 23.45705      -28.4  45.98387       8.744698 24.41141       16.55797 17.87432 1.774479 12.56072 4.102616 5.313591       4.469925 0.04 
1 1 1 -13 2  32 o 20.47808 1.571170  60.23791       8.920583 6.747821      174.1  62.92886       10.29243 52.11356       17.88380 20.85165 1.783836 17.98352 3.683391 2.868124       4.092608 0.02 
1 1 1 -13 2  33 o 39.43435 1.552626  223.7130       17.07272 17.12786      -177.2 214.0899       23.39428 234.6777       24.97180 38.01469 2.212218 39.75909 2.257307 -1.744396      3.160592 0.09 
1 1 1 -13 2  34 o 6.853071 2.640690  5.630447       7.142523 17.75718      -30.4  -1.938366      8.114713 31.66225       15.04913 5.614155 2.513516 13.34713 3.833701 -7.732973      4.584215 0.02 
1 1 1 -13 2  35 o 16.25089 2.149050  40.59285       9.518471 11.75276      113.2  67.07053       11.82508 -8.134594      16.04172 21.02836 2.038272 6.967061 3.266999 14.06130       3.850693 0.03 
1 1 1 -13 2  36 f 6.245677 2.697728  1.806231       8.603806 5.705116      -52.1  15.84707       10.67338 -24.24633      14.53887 9.509546 3.294811 5.386244 2.659778 4.123302       4.234406 0.00 
1 1 1 -13 2  37 o 7.296198 3.148687  4.777617       11.70027 5.016109      50.7   14.63248       15.15160 -9.779676      18.41508 9.179976 3.744063 7.016391 3.351085 2.163586       5.024717 0.01 
1 1 1 -13 3  1  o 182.8441 2.465188  4671.575       125.9336 94.29726      -116.5 4638.302       153.5563 4739.925       220.0866 182.1791 3.016881 184.1253 4.278282 -1.946136      5.235004 0.25 
1 1 1 -13 3  2  o 316.2587 3.393304  13979.38       299.8307 202.5570      -55.1  13983.66       424.4587 13975.12       423.5920 316.2260 4.804267 316.1300 4.795913 0.9600830E-01  6.788355 0.70 
1 1 1 -13 3  3  o 352.1356 3.742332  17332.79       368.1825 144.4024      81.3   17448.81       524.4590 17220.05       516.9985 353.2015 5.314693 350.8820 5.273725 2.319519       7.487198 0.62 
1 1 1 -13 3  4  o 183.2429 2.125021  4691.617       108.7930 107.7783      -119.4 4586.914       151.1788 4804.080       156.6819 181.1689 2.986734 185.4071 3.024695 -4.238159      4.250807 0.30 
1 1 1 -13 3  5  o 50.82333 1.416393  361.1470       20.09251 136.7871      169.6  339.9302       34.89080 371.6741       24.57671 49.25635 2.543969 51.54937 1.708796 -2.293015      3.064599 0.11 
1 1 1 -13 3  6  o 334.0194 5.033548  15604.55       469.7391 73.50020      -19.4  0.000000       0.000000 15604.55       469.7391 ?        ?        334.0194 5.033548 ?              ?        0.38 
1 1 1 -13 3  7  o 387.6018 4.724843  21011.06       511.6630 190.6284      -67.0  21656.22       915.6301 20718.12       616.9848 393.0342 8.338326 384.7861 5.739106 8.248108       10.12250 0.77 
1 1 1 -13 3  8  o 21.67556 1.686122  66.04027       10.13078 84.96051      -171.4 78.49056       15.45170 56.65305       13.41698 23.58064 2.377802 19.98501 2.454400 3.595627       3.417312 0.03 
1 1 1 -13 3  9  o 202.0143 2.286410  5702.797       129.0468 160.8663      -15.6  5780.645       184.8872 5628.844       180.2024 203.3542 3.254190 200.6680 3.214190 2.686172       4.573923 0.52 
1 1 1 -13 3  10 o 271.7585 2.949164  10323.47       223.9200 108.0835      123.1  10515.03       322.4749 10145.11       311.1689 274.1770 4.209727 269.3172 4.135437 4.859863       5.901156 0.51 
1 1 1 -13 3  11 o 28.37732 1.620772  112.8853       12.79659 58.71579      58.0   107.1268       15.23653 126.6717       23.57517 27.61607 1.988060 29.96703 2.850063 -2.350960      3.474945 0.04 
1 1 1 -13 3  12 o 44.39503 1.416317  275.6675       17.54485 29.78915      -88.7  288.5334       21.66128 251.1282       29.91551 45.40786 1.710485 42.30814 2.542554 3.099712       3.064366 0.03 
1 1 1 -13 3  13 o 53.96628 1.220330  406.9236       18.39969 50.53531      32.3   417.5901       26.03858 396.2858       26.00363 54.63710 1.707861 53.22180 1.751158 1.415298       2.446087 0.08 
1 1 1 -13 3  14 o 71.23857 1.122214  709.0950       22.33581 21.88232      69.3   721.9540       36.13073 701.1410       28.41614 71.84692 1.801360 70.83305 1.435881 1.013863       2.303617 0.05 
1 1 1 -13 3  15 o 46.95232 1.077847  308.0386       14.13921 42.17686      -165.2 303.1606       23.30110 310.8816       17.78850 46.53404 1.795604 47.14571 1.351870 -0.6116714     2.247609 0.06 
1 1 1 -13 3  16 o 152.2244 1.848285  3240.098       78.60753 20.90636      -47.3  3162.496       156.5792 3266.247       90.89153 150.1732 3.731905 152.8139 2.128872 -2.640701      4.296419 0.13 
1 1 1 -13 3  17 o 55.86813 1.003352  436.1659       15.66132 69.70293      60.3   441.9720       22.54032 430.7467       21.77633 56.21075 1.436435 55.49343 1.405666 0.7173157      2.009786 0.16 
1 1 1 -13 3  18 o 89.77790 1.136977  1126.481       28.51884 45.79705      -91.2  1100.643       40.29679 1152.408       40.36678 88.72057 1.625681 90.78477 1.591477 -2.064194      2.275002 0.18 
1 1 1 -13 3  19 f 51.81073 1.103934  375.1805       15.97988 83.71033      141.0  378.6909       24.08104 372.4185       21.36067 52.00959 1.659347 51.58786 1.483569 0.4217262      2.225850 0.19 
1 1 1 -13 3  20 o 80.26265 1.226281  900.5638       27.49883 87.73518      -21.9  918.4064       37.12733 878.8807       40.92836 81.03130 1.639948 79.25493 1.848363 1.776375       2.471007 0.32 
1 1 1 -13 3  21 o 99.42249 1.341138  1382.183       37.25367 33.94408      -117.5 1376.355       49.41720 1389.855       56.69971 99.17626 1.783444 99.63584 2.036828 -0.4595795     2.707276 0.15 
1 1 1 -13 3  22 o 42.24950 1.201949  249.7825       14.17349 55.71992      -159.0 260.8100       20.41468 239.5203       19.69347 43.13716 1.697182 41.33524 1.708947 1.801914       2.408512 0.10 
1 1 1 -13 3  23 o 70.15142 1.819577  689.5970       35.63287 37.13096      45.7   689.5970       35.63287 0.000000       0.000000 70.15142 1.819577 ?        ?        ?              ?        0.12 
1 1 1 -13 3  24 o 42.13070 1.306723  248.5747       15.36271 19.49325      93.1   248.6654       21.40862 248.4784       22.05824 42.08887 1.824921 42.06662 1.881581 0.2225113E-01  2.621199 0.04 
1 1 1 -13 3  25 o 38.30573 2.027369  206.4731       21.62011 50.88428      -130.0 0.000000       0.000000 206.4731       21.62011 ?        ?        38.30573 2.027369 ?              ?        0.10 
1 1 1 -13 3  26 o 77.24792 1.371845  835.8585       29.60756 33.95157      53.1   860.9493       41.89076 810.8141       41.85208 78.29821 1.914942 75.94658 1.974087 2.351631       2.750277 0.15 
1 1 1 -13 3  27 o 8.638806 3.325945  7.214270       11.32358 18.28747      -152.8 43.82808       20.22104 -9.512866      13.66759 17.07642 4.254166 6.845305 3.141652 10.23112       5.288469 0.01 
1 1 1 -13 3  28 o 17.74613 2.165883  45.20123       10.51641 19.20823      -106.6 37.43055       14.46338 53.91773       15.31833 15.83800 3.372066 19.20920 2.948274 -3.371200      4.479190 0.03 
1 1 1 -13 3  29 o 55.75117 1.382182  437.2576       21.52930 4.251539      -142.7 448.3798       30.20558 425.7724       30.69437 56.23969 1.925192 54.76615 2.009429 1.473545       2.782835 0.02 
1 1 1 -13 3  30 o 47.38916 1.320157  316.6716       17.46192 23.97763      110.5  360.3866       23.13667 258.8144       26.61730 50.42859 1.644350 42.45651 2.251983 7.972076       2.788425 0.11 
1 1 1 -13 3  31 f 22.15439 1.555826  70.02554       9.568888 14.61296      -88.6  71.32997       10.44239 63.19263       23.89965 22.32028 1.687007 19.66556 4.453641 2.654720       4.762448 0.03 
1 1 1 -13 3  32 o 9.430230 2.366686  13.56462       6.224926 18.36994      -142.0 13.22941       6.740946 15.50603       16.22262 9.296224 2.528841 10.58196 4.003407 -1.285741      4.735219 0.02 
1 1 1 -13 3  33 o 15.40140 2.283412  35.80883       9.528374 15.50200      -8.1   49.76730       11.74440 8.925920       16.29859 18.14987 2.372806 9.333990 3.853276 8.815884       4.525256 0.03 
1 1 1 -13 3  34 o 18.61541 1.712670  50.99737       8.807757 18.90508      49.8   61.16096       10.23964 22.08820       17.26946 20.33275 1.821797 11.25371 4.155925 9.079038       4.537693 0.05 
1 1 1 -13 3  35 o 15.50314 2.175392  37.11520       9.163634 8.607417      -20.9  44.33479       11.03053 21.03463       16.46232 16.78231 2.422565 10.74826 4.040195 6.034050       4.710838 0.02 
1 1 1 -13 3  36 o 11.55134 2.865175  22.79483       9.201741 13.23139      -173.2 39.18959       11.63449 -4.591164      15.03693 15.29599 2.826538 6.934353 3.222133 8.361637       4.286194 0.02 
1 1 1 -13 3  37 o 8.759542 3.002484  13.35030       8.855186 4.116812      149.6  10.06160       10.63265 20.79514       15.99769 8.068694 3.188972 10.18346 3.944501 -2.114770      5.072340 0.01 
1 1 1 -13 4  1  o 410.9163 4.333142  23609.68       497.4702 64.76005      -94.3  23656.58       705.4595 23563.29       701.6146 411.1321 6.141577 410.3233 6.120142 0.8087463      8.670358 0.38 
1 1 1 -13 4  2  o 124.6194 1.898174  2169.832       66.08950 42.88575      48.9   2126.193       80.08291 2263.018       117.0248 123.3547 2.323665 127.2028 3.295613 -3.848160      4.032429 0.08 
1 1 1 -13 4  3  o 181.0140 2.424854  4578.512       122.6333 38.00209      -99.0  4476.384       207.4977 4633.333       152.0253 178.9363 4.150534 182.0815 2.988404 -3.145142      5.114439 0.11 
1 1 1 -13 4  4  o 239.9344 2.649947  8044.694       177.6399 74.93207      148.6  8047.942       251.6636 8041.468       250.7802 239.9428 3.754066 239.8468 3.742385 0.9603882E-01  5.300798 0.28 
1 1 1 -13 4  5  o 337.8120 3.599234  15951.59       339.7003 118.3490      12.7   15848.78       477.6843 16056.77       483.1805 336.6169 5.079187 338.8164 5.104277 -2.199463      7.200818 0.55 
1 1 1 -13 4  6  f 54.69509 1.246659  417.9380       19.05051 44.71559      145.3  454.4312       28.73365 389.3143       25.44764 57.00196 1.806504 52.75867 1.728739 4.243286       2.500399 0.04 
1 1 1 -13 4  7  o 246.1272 2.704963  8465.895       186.0081 127.5829      23.4   8543.278       265.8129 8391.642       260.3814 247.1991 3.848738 244.9978 3.803969 2.201370       5.411374 0.48 
1 1 1 -13 4  8  o 237.3559 2.622544  7873.366       173.9137 33.96361      -92.3  8082.421       252.5547 7684.831       239.8398 240.4341 3.759660 234.4509 3.661494 5.983124       5.248008 0.15 
1 1 1 -13 4  9  o 226.2706 2.904628  7156.271       183.6240 38.15170      44.3   7386.797       328.0772 7051.115       221.5815 229.7478 5.111094 224.5711 3.531578 5.176620       6.212514 0.17 
1 1 1 -13 4  10 o 118.6134 1.815717  1965.905       60.17175 19.44566      136.2  2020.219       75.01406 1867.897       100.7672 120.2326 2.233108 115.5469 3.124270 4.685661       3.840291 0.05 
1 1 1 -13 4  11 o 129.1605 1.652372  2331.064       59.62775 18.59297      -81.5  2357.562       84.97971 2305.366       83.68786 129.8754 2.341950 128.4299 2.332306 1.445465       3.305206 0.06 
1 1 1 -13 4  12 o 65.19266 1.247782  593.8231       22.72732 75.89312      -9.0   574.4461       31.57511 614.6550       32.73904 64.09009 1.765050 66.29666 1.769097 -2.206573      2.499021 0.13 
1 1 1 -13 4  13 o 143.4372 1.768748  2875.417       70.88244 37.19599      -148.6 2926.650       101.6076 2826.848       98.93177 144.6761 2.513730 142.1891 2.490340 2.486984       3.538450 0.15 
1 1 1 -13 4  14 o 196.7844 2.589553  5416.212       142.3725 40.41797      165.3  4982.459       229.3667 5688.085       181.5901 188.5288 4.354535 201.5947 3.224053 -13.06590      5.418163 0.23 
1 1 1 -13 4  15 o 49.95240 1.215817  348.6928       16.96819 52.00754      -54.8  297.0249       24.00035 400.3287       23.99294 46.05462 1.869119 53.49238 1.607214 -7.437759      2.465105 0.10 
1 1 1 -13 4  16 o 68.35341 1.267442  652.9850       24.20467 61.94239      154.1  602.7523       34.33079 702.6354       34.13123 65.62688 1.874288 70.89047 1.723270 -5.263596      2.546098 0.17 
1 1 1 -13 4  17 o 97.61711 1.445324  1332.096       39.41868 6.369663      95.0   1277.430       55.80690 1386.526       55.68615 95.55678 2.090334 99.55959 2.001950 -4.002808      2.894357 0.03 
1 1 1 -13 4  18 o 67.19049 1.049800  630.9214       19.70722 25.88405      59.8   629.9800       28.35002 631.8016       27.41399 67.12552 1.511662 67.22444 1.459601 -0.9892273E-01 2.101323 0.08 
1 1 1 -13 4  19 o 91.90955 1.241018  1180.828       31.86761 42.48253      -128.4 1158.573       48.84917 1197.317       42.04710 90.99768 1.921392 92.52728 1.626505 -1.529594      2.517393 0.18 
1 1 1 -13 4  20 o 100.9280 1.434615  1424.402       40.45366 82.56725      -110.4 1362.405       55.38133 1495.322       59.23293 98.66041 2.009137 103.3569 2.051223 -4.696495      2.871263 0.35 
1 1 1 -13 4  21 o 14.54324 1.898338  30.10413       7.529459 58.02298      37.3   20.18988       10.24565 41.74580       11.10241 11.77714 3.079533 17.09651 2.389513 -5.319370      3.897858 0.04 
1 1 1 -13 4  22 o 73.42969 1.230007  753.9458       25.23423 50.93265      -82.5  789.8868       37.74516 724.9000       33.93184 75.11863 1.798468 71.97097 1.687482 3.147659       2.466188 0.17 
1 1 1 -13 4  23 o 59.18228 1.254466  489.8720       20.74252 41.86456      57.3   466.8063       28.58196 515.5369       30.14946 57.71065 1.774769 60.65012 1.781180 -2.939472      2.514439 0.11 
1 1 1 -13 4  25 o 38.11878 1.400893  203.7111       14.89414 36.21472      -101.9 181.1982       20.08928 231.1902       22.19474 35.87663 2.012269 40.54478 1.965168 -4.668156      2.812670 0.07 
1 1 1 -13 4  26 o 43.77431 1.368121  268.6983       16.71172 23.83801      -123.5 282.0932       23.05847 253.8775       24.25476 44.78454 1.846820 42.44741 2.051269 2.337128       2.760153 0.06 
1 1 1 -13 4  27 o 22.40895 1.818890  71.09755       11.28995 8.720332      72.2   70.02117       15.18314 72.42874       16.88489 22.10636 2.502238 22.43055 2.751901 -0.3241863     3.719429 0.01 
1 1 1 -13 4  28 o 38.57052 1.710169  209.9916       18.38333 25.32429      162.7  218.2810       31.59889 205.7506       22.60193 38.94551 2.925428 38.06901 2.133557 0.8765030      3.620800 0.08 
1 1 1 -13 4  29 o 32.63554 1.559934  150.5044       14.18237 21.59488      -148.0 152.0337       19.38721 148.7439       20.80115 32.63920 2.137775 32.22015 2.326393 0.4190445      3.159460 0.06 
1 1 1 -13 4  30 o 7.289219 2.427646  7.299338       5.788076 13.95765      23.8   7.159621       6.156038 8.364365       16.99641 7.313577 2.503515 9.876168 3.988303 -2.562591      4.708943 0.01 
1 1 1 -13 4  31 o 21.71570 1.526483  67.28300       9.202399 18.06666      -124.3 69.82497       10.67589 59.93366       18.15275 22.05379 1.746906 19.68894 3.424228 2.364849       3.844089 0.05 
1 1 1 -13 4  32 o 5.175361 2.233627  -0.1424026     5.888857 31.01133      95.9   1.033731       6.155491 -12.84287      20.22759 5.541781 2.333758 7.922994 3.700051 -2.381212      4.374564 0.02 
1 1 1 -13 4  33 o 14.43487 1.963055  30.96715       7.711958 18.32851      -54.5  33.15302       8.749146 23.35274       16.32947 14.84752 2.173481 11.78542 4.075756 3.062107       4.619070 0.03 
1 1 1 -13 4  34 o 8.327210 3.188688  9.566609       10.36969 6.741058      -158.8 14.12298       13.67891 3.410088       15.90045 9.601052 3.665804 8.265840 3.617494 1.335213       5.150183 0.01 
1 1 1 -13 4  35 f 11.02859 2.637290  19.93490       8.016305 13.51054      33.1   23.22909       9.328055 10.63053       15.67691 11.78229 2.862350 8.992630 3.751387 2.789656       4.718681 0.02 
1 1 1 -13 4  36 o 6.682283 2.900926  2.407286       10.05048 7.506112      -88.9  13.50790       14.29816 -8.434319      14.13037 9.107520 3.665054 6.373041 3.012310 2.734479       4.744115 0.01 
1 1 1 -13 4  37 o 7.236209 2.873386  7.230808       8.670168 3.985407      -139.5 11.28490       10.71484 -0.4579813     14.75599 8.314550 3.226085 7.158888 3.277647 1.155662       4.598978 0.00 
1 1 1 -13 5  1  o 145.0883 1.818208  2941.195       73.70328 94.96089      69.7   2994.182       106.2952 2892.131       102.2848 146.3756 2.599166 143.8606 2.544828 2.514999       3.637556 0.22 
1 1 1 -13 5  2  o 229.7706 2.948032  7378.460       189.2507 116.4674      -96.4  7413.533       328.3545 7361.013       231.5857 230.2123 5.105092 229.4728 3.612182 0.7394714      6.253784 0.39 
1 1 1 -13 5  3  o 346.2379 3.688787  16758.35       356.8362 67.99985      135.2  16765.71       505.2138 16751.03       504.0734 346.1932 5.223310 346.0425 5.213790 0.1507568      7.380147 0.35 
1 1 1 -13 5  4  o 361.6073 4.431633  18284.84       447.7254 156.2090      63.7   18178.31       545.3231 18505.19       784.2612 360.4631 5.414797 363.4081 7.724233 -2.944916      9.433123 0.67 
1 1 1 -13 5  5  o 142.9482 1.775760  2855.028       70.92082 15.63494      90.2   2894.957       102.0838 2817.778       98.60125 143.9319 2.538568 142.0013 2.485302 1.930557       3.552613 0.04 
1 1 1 -13 5  6  o 227.7418 2.532026  7248.041       161.1097 73.93948      126.6  7326.282       230.7473 7173.617       225.0467 228.9258 3.607706 226.5304 3.555784 2.395401       5.065485 0.28 
1 1 1 -13 5  7  o 41.11390 1.278321  236.3850       14.66599 70.30255      10.3   260.0926       22.34285 218.4368       19.44040 43.10476 1.859625 39.50014 1.766019 3.604618       2.564572 0.05 
1 1 1 -13 5  8  o 33.84484 1.617444  160.4099       15.25014 37.80061      -136.5 165.9286       19.37423 151.4217       24.72540 34.40020 2.024778 32.80267 2.722385 1.597530       3.392802 0.02 
1 1 1 -13 5  9  o 147.1348 2.548431  3025.690       104.7608 67.11620      -38.2  0.000000       0.000000 3025.690       104.7608 ?        ?        147.1348 2.548431 ?              ?        0.20 
1 1 1 -13 5  10 o 254.2510 3.211712  9038.614       228.1446 92.22055      111.2  9063.531       396.6391 9026.294       278.8996 254.3674 5.581143 254.0202 3.929785 0.3472290      6.825861 0.47 
1 1 1 -13 5  11 o 174.3957 2.036925  4250.533       99.24796 41.77068      24.0   4309.262       142.0357 4194.500       138.7380 175.5569 2.895802 173.2050 2.866977 2.351929       4.074951 0.18 
1 1 1 -13 5  12 o 204.0148 2.306569  5818.369       131.4738 80.48458      95.1   5806.828       185.6576 5829.979       186.2076 203.7428 3.261516 204.1483 3.264682 -0.4054413     4.614719 0.41 
1 1 1 -13 5  13 o 24.96539 1.353578  87.34892       9.406005 117.0267      -150.6 109.0450       21.46830 82.19468       10.46380 27.78112 2.804248 24.20213 1.555718 3.578987       3.206878 0.09 
1 1 1 -13 5  14 o 60.97150 1.238847  519.4791       21.10355 14.72864      -9.6   506.1244       29.84590 532.8320       29.84397 60.14667 1.778031 61.71684 1.732495 -1.570168      2.482525 0.03 
1 1 1 -13 5  15 o 111.6955 1.760952  1744.182       54.95333 60.21352      -84.0  1811.640       69.50093 1631.665       89.76028 113.8110 2.185726 107.9133 2.979986 5.897652       3.695635 0.25 
1 1 1 -13 5  16 o 38.22413 1.120308  204.3593       11.95135 65.68800      102.7  216.7190       21.03586 198.4683       14.52291 39.31865 1.920733 37.65622 1.382752 1.662430       2.366689 0.10 
1 1 1 -13 5  17 o 158.0557 1.556275  3492.719       68.72384 51.88436      174.2  3575.353       99.47408 3417.260       95.05671 159.8447 2.227413 156.2768 2.177096 3.567947       3.114661 0.33 
1 1 1 -13 5  18 o 187.1255 1.769522  4897.499       92.51237 67.13009      -59.6  5062.958       135.2052 4751.840       126.8579 190.1370 2.545165 184.2168 2.464776 5.920212       3.543019 0.48 
1 1 1 -13 5  19 o 26.63619 1.249337  99.39692       9.271514 74.74710      136.9  96.46207       12.50786 102.9761       13.81285 26.20483 1.717878 27.06855 1.837338 -0.8637276     2.515337 0.09 
1 1 1 -13 5  20 o 107.1137 1.268812  1604.040       37.97109 63.28721      -90.5  1626.215       54.92547 1583.741       52.55161 107.8059 1.823561 106.3940 1.767901 1.411934       2.539852 0.29 
1 1 1 -13 5  21 o 57.81147 1.709348  468.0606       27.57898 24.98695      91.2   468.0606       27.57898 0.000000       0.000000 57.81147 1.709348 ?        ?        ?              ?        0.06 
1 1 1 -13 5  22 f 118.5385 1.466923  1965.680       48.58226 70.31300      59.2   2040.552       75.61593 1913.048       63.39878 120.6612 2.243029 116.8789 1.941485 3.782310       2.966571 0.36 
1 1 1 -13 5  23 o 81.92723 1.931973  940.4097       44.22217 21.06001      158.0  0.000000       0.000000 940.4097       44.22217 ?        ?        81.92723 1.931973 ?              ?        0.08 
1 1 1 -13 5  24 f 37.28790 1.527705  194.9817       15.88172 24.38383      14.5   204.6415       19.52190 176.0762       27.31078 38.16992 1.835969 35.26490 2.794756 2.905014       3.343867 0.04 
1 1 1 -13 5  25 o 28.52612 2.183108  114.9821       17.26698 34.90743      179.7  114.9821       17.26698 0.000000       0.000000 28.52612 2.183108 ?        ?        ?              ?        0.06 
1 1 1 -13 5  26 o 34.45034 1.445493  166.6380       13.88207 26.40642      -162.9 157.8664       18.64421 177.5512       20.79600 33.45040 2.004140 35.46367 2.108386 -2.013264      2.908929 0.05 
1 1 1 -13 5  27 o 41.56338 1.386693  242.6445       16.08027 25.62515      3.7    258.7492       22.23382 224.9818       23.28443 42.82985 1.862499 39.87923 2.097187 2.950619       2.804835 0.08 
1 1 1 -13 5  28 o 44.65169 1.157620  279.8469       14.42940 41.05436      140.4  289.2307       17.74814 261.5512       24.78209 45.34463 1.402616 42.94122 2.071744 2.403416       2.501890 0.15 
1 1 1 -13 5  29 o 33.31251 1.253455  156.2185       11.64532 20.71346      -26.1  161.7935       13.99266 143.6555       21.00499 33.85118 1.483102 31.62083 2.395416 2.230345       2.817376 0.07 
1 1 1 -13 5  30 o 5.837666 2.657076  -5.245639      9.514738 32.62297      29.9   -11.48595      12.18146 4.518624       15.23757 6.054896 2.841696 8.911504 3.706465 -2.856607      4.670451 0.02 
1 1 1 -13 5  31 o 8.916243 2.600780  11.93845       6.877146 28.18706      -176.9 8.696865       7.564989 27.37158       16.50655 7.980353 2.773365 13.08632 4.077239 -5.105963      4.931068 0.03 
1 1 1 -13 5  32 o 20.20820 1.617598  58.88188       9.056705 7.607915      32.5   68.36767       10.40946 29.33481       18.37168 21.73773 1.728185 13.19900 4.322109 8.538726       4.654809 0.02 
1 1 1 -13 5  33 o 3.881432 1.837745  -5.756412      5.301667 22.11158      -61.2  -6.106334      5.509978 -1.389321      19.46526 3.936351 1.866609 8.574845 3.861542 -4.638494      4.289025 0.01 
1 1 1 -13 5  34 o 13.73004 2.231198  29.04343       8.265377 6.258782      -98.6  40.99104       9.668912 -3.382973      15.92893 16.39770 2.163205 7.485763 3.419014 8.911936       4.045877 0.01 
1 1 1 -13 5  35 o 10.34833 2.817294  17.97188       8.362550 3.599599      -149.1 24.73202       9.900805 1.144217       15.62085 12.07535 2.958362 7.736989 3.473815 4.338362       4.562817 0.01 
1 1 1 -13 5  36 o 8.645732 2.999948  12.64181       8.849952 4.403638      91.4   6.815516       10.97586 23.46858       14.96207 7.579997 3.148613 10.88465 3.890063 -3.304650      5.004633 0.01 
1 1 1 -13 6  1  o 207.0782 2.708845  5993.033       156.7218 155.0872      155.3  5855.202       264.1827 6067.880       194.6779 204.5944 4.621680 208.3425 3.344476 -3.748108      5.704862 0.48 
1 1 1 -13 6  2  o 231.9347 2.585655  7517.673       167.5510 49.20015      1.2    7674.269       242.0753 7373.666       232.1426 234.2896 3.698168 229.6591 3.617930 4.630447       5.173574 0.19 
1 1 1 -13 6  3  o 27.27124 1.593305  104.2636       12.08701 73.43015      125.6  108.3114       18.27692 101.1172       16.11389 27.73852 2.381378 26.81315 2.169521 0.9253635      3.221456 0.03 
1 1 1 -13 6  4  f 324.7193 3.474165  14740.01       315.1878 154.3547      124.5  14554.92       440.6319 14933.94       451.0359 322.5647 4.889318 326.7328 4.940916 -4.168182      6.951120 0.65 
1 1 1 -13 6  5  o 165.5560 2.275522  3830.042       105.2536 136.7948      -96.0  3842.457       129.6783 3806.072       180.1848 165.8112 2.799257 164.9880 3.908904 0.8231506      4.807845 0.37 
1 1 1 -13 6  6  o 320.1849 3.425978  14331.79       306.4758 43.68530      -68.1  14540.95       440.2995 14135.21       426.8575 322.3906 4.888268 317.8688 4.806448 4.521820       6.855443 0.25 
1 1 1 -13 6  7  o 48.06926 1.483345  323.1422       19.89758 74.35420      -85.1  338.8696       25.35254 297.9163       32.10823 49.21191 1.847192 46.10276 2.502126 3.109150       3.110105 0.07 
1 1 1 -13 6  8  o 205.2138 2.320658  5885.319       133.0542 95.24842      -129.1 5942.221       190.2537 5830.847       186.1475 206.1607 3.303060 204.2216 3.262458 1.939087       4.642611 0.37 
1 1 1 -13 6  9  o 131.5196 1.676033  2416.944       61.58630 107.2914      -42.4  2410.067       87.33917 2423.745       86.85519 131.3163 2.380562 131.6890 2.360671 -0.3726501     3.352587 0.30 
1 1 1 -13 6  10 o 64.80177 1.777626  587.2448       32.15345 96.19151      114.2  0.000000       0.000000 587.2448       32.15345 ?        ?        64.80177 1.777626 ?              ?        0.15 
1 1 1 -13 6  11 o 333.5248 4.109071  15570.63       382.8976 55.02115      -112.2 15804.84       673.5225 15458.79       465.4254 335.3337 7.188926 332.1623 5.015207 3.171448       8.765441 0.44 
1 1 1 -13 6  12 o 159.2490 2.201393  3545.167       97.94567 71.56486      -42.3  3718.225       177.1451 3468.966       117.5480 162.9692 3.890567 157.5023 2.671268 5.466843       4.719342 0.31 
1 1 1 -13 6  13 o 191.6403 1.959837  5133.943       104.9343 18.07785      -171.1 5220.317       168.7409 5079.479       133.9947 193.1437 3.127008 190.5788 2.516530 2.564880       4.013864 0.10 
1 1 1 -13 6  14 o 204.0853 2.064578  5823.924       117.7210 71.74835      -51.2  5797.176       185.8855 5841.836       152.1124 203.4708 3.269886 204.3345 2.664479 -0.8636932     4.218009 0.43 
1 1 1 -13 6  15 o 68.17878 1.125286  649.5765       21.43498 88.74302      135.1  683.1547       35.48663 630.2880       26.89587 69.87553 1.819275 67.15163 1.433568 2.723900       2.316221 0.24 
1 1 1 -13 6  16 o 102.6313 1.710733  1472.818       49.05380 70.95181      -9.2   1485.683       61.27489 1449.859       81.85703 103.0519 2.128215 101.6995 2.883798 1.352402       3.584074 0.29 
1 1 1 -13 6  17 o 116.8622 1.283935  1908.907       41.92065 32.31575      44.7   1980.173       61.39586 1846.664       57.37743 118.9863 1.846849 114.9095 1.787205 4.076775       2.570011 0.16 
1 1 1 -13 6  18 o 83.62663 1.220143  977.5353       28.50796 75.75120      144.0  1000.698       38.00942 947.7503       43.10172 84.59277 1.608227 82.30895 1.874290 2.283813       2.469687 0.27 
1 1 1 -13 6  19 o 34.35851 1.111982  165.1759       10.66032 62.81878      -20.4  184.4666       15.50255 147.8713       14.68277 36.28706 1.532567 32.47525 1.623394 3.811810       2.232526 0.10 
1 1 1 -13 6  20 o 106.5706 1.512538  1588.417       45.03546 49.58501      131.8  1705.618       64.69866 1478.253       62.72662 110.3726 2.098086 102.7432 2.185183 7.629356       3.029355 0.23 
1 1 1 -13 6  21 o 158.5670 1.728132  3518.601       76.55978 39.64929      31.6   3559.657       119.9451 3490.373       99.45467 159.2892 2.695165 157.8323 2.255374 1.456970       3.514346 0.27 
1 1 1 -13 6  22 o 86.99157 1.746047  1059.370       42.43692 69.01434      -149.0 0.000000       0.000000 1059.370       42.43692 ?        ?        86.99157 1.746047 ?              ?        0.27 
1 1 1 -13 6  23 o 85.18188 1.374195  1015.212       32.70442 23.92098      -164.2 1058.998       46.59184 972.6841       45.91760 86.93481 1.918250 83.30939 1.972761 3.625420       2.751630 0.10 
1 1 1 -13 6  24 o 65.73636 1.302585  604.6710       23.92338 62.36216      -19.9  611.5600       33.12509 597.1602       34.58784 66.03570 1.797096 65.23804 1.899654 0.7976608      2.615003 0.20 
1 1 1 -13 6  25 o 79.59295 1.374559  887.0929       30.56672 50.00916      108.0  903.5527       42.85995 870.0555       43.60544 80.23842 1.911871 78.69834 1.984774 1.540077       2.755826 0.22 
1 1 1 -13 6  26 o 35.51609 1.968629  177.9222       19.45796 40.72039      -84.8  177.9222       19.45796 0.000000       0.000000 35.51609 1.968629 ?        ?        ?              ?        0.09 
1 1 1 -13 6  27 o 30.78693 1.256927  133.1354       10.78880 28.01215      65.6   139.4652       12.86367 118.1225       19.81090 31.48088 1.466568 28.76002 2.490001 2.720852       2.889798 0.07 
1 1 1 -13 6  28 o 20.32665 1.479188  58.42593       8.342914 30.38820      82.4   58.34062       9.608071 58.68739       16.82044 20.27013 1.712567 19.97128 3.116242 0.2988434      3.555819 0.05 
1 1 1 -13 6  29 o 21.73518 1.434413  66.85363       8.661905 21.22498      -27.8  64.15813       9.849200 76.05550       18.19781 21.24103 1.673142 22.75525 2.930326 -1.514217      3.374347 0.05 
1 1 1 -13 6  30 o 33.94645 1.625140  163.8098       15.36854 24.37565      127.6  224.7740       22.29021 108.5685       21.21821 39.59643 2.021561 27.12033 2.842470 12.47610       3.488029 0.09 
1 1 1 -13 6  31 o 6.705619 2.904187  -0.1212336     10.02470 14.47190      -134.9 2.592093       12.97316 -4.142500      15.79342 7.952640 3.370428 7.787698 3.495058 0.1649418      4.855431 0.01 
1 1 1 -13 6  32 o 8.158465 2.459749  10.04189       6.070333 18.10506      -44.6  5.444077       6.566531 37.06172       15.91848 6.777761 2.550822 14.93260 3.805125 -8.154839      4.581012 0.02 
1 1 1 -13 6  33 o 9.784429 2.506300  15.03524       6.881127 11.18238      128.6  17.32598       7.635275 5.127337       15.87913 10.46753 2.617781 8.630661 3.695474 1.836869       4.528721 0.01 
1 1 1 -13 6  34 o 12.00751 2.560223  23.03844       8.326530 1.930803      -23.5  28.58411       9.028754 -8.509712      21.53466 13.45048 2.494412 8.061692 3.781868 5.388789       4.530410 0.00 
1 1 1 -13 6  35 o 13.76109 2.444736  30.30723       9.054953 3.721180      -80.5  39.30195       10.90187 10.29850       16.25988 15.59078 2.593879 8.930002 3.778452 6.660773       4.583112 0.01 
1 1 1 -13 6  36 o 7.594947 2.931849  8.525230       8.815846 3.328710      -136.6 10.22941       10.76273 5.050492       15.36830 8.167826 3.214508 7.943322 3.513278 0.2245035      4.761952 0.00 
1 1 1 -13 7  1  o 543.0385 6.553835  41321.87       994.3447 72.19450      -35.1  41880.16       1749.283 41055.37       1208.589 544.9599 11.48907 540.8778 7.997766 4.082092       13.99868 0.59 
1 1 1 -13 7  2  o 200.3355 3.256686  5610.639       182.2824 111.2237      157.7  5610.639       182.2824 0.000000       0.000000 200.3355 3.256686 ?        ?        ?              ?        0.38 
1 1 1 -13 7  3  o 285.4608 3.094676  11390.74       246.8156 33.53381      -117.1 11460.59       351.9124 11323.11       346.2562 286.2411 4.400395 284.5229 4.355816 1.718262       6.191657 0.18 
1 1 1 -13 7  4  o 44.72940 1.320497  279.7665       16.48411 83.93291      -58.1  296.2490       25.10313 267.2715       21.85668 46.00340 1.957587 43.69923 1.794007 2.304165       2.655298 0.07 
1 1 1 -13 7  5  o 116.7288 1.574892  1903.755       51.36172 23.20557      117.7  1945.740       74.59545 1865.907       70.82409 117.9983 2.262695 115.5534 2.193751 2.444847       3.151560 0.05 
1 1 1 -13 7  6  o 193.8631 3.152189  5253.932       170.7333 84.94339      -163.8 5253.932       170.7333 0.000000       0.000000 193.8631 3.152189 ?        ?        ?              ?        0.31 
1 1 1 -13 7  7  f 227.8419 2.534133  7255.516       161.3147 90.31731      -93.1  7422.134       233.5780 7103.576       223.0526 230.3819 3.628881 225.3892 3.542120 4.992706       5.071035 0.40 
1 1 1 -13 7  8  o 122.6958 1.611292  2103.480       55.23505 70.38265      -152.0 2163.146       80.31029 2049.923       76.08886 124.4089 2.310516 121.1107 2.248681 3.298172       3.224136 0.19 
1 1 1 -13 7  9  o 172.5845 2.023794  4162.578       97.58410 37.80714      100.8  4122.513       137.2068 4203.589       138.8168 171.7170 2.859904 173.3970 2.865429 -1.680038      4.048424 0.15 
1 1 1 -13 7  10 o 216.7099 2.427267  6564.961       146.9627 112.2656      -46.3  6631.324       210.1104 6501.395       205.6352 217.7271 3.454015 215.5869 3.414006 2.140167       4.856506 0.53 
1 1 1 -13 7  11 o 95.84386 1.629866  1283.708       43.64424 55.62952      -42.6  1312.551       77.15717 1270.137       52.92502 96.83656 2.854964 95.32755 1.987155 1.509018       3.478448 0.15 
1 1 1 -13 7  12 o 39.22614 1.751933  215.4840       19.15166 69.83994      34.6   0.000000       0.000000 215.4840       19.15166 ?        ?        39.22614 1.751933 ?              ?        0.08 
1 1 1 -13 7  13 o 99.74607 1.420996  1390.433       39.60038 44.62235      -40.1  1400.016       79.98602 1387.321       45.57840 99.98566 2.866249 99.62772 1.637450 0.3579483      3.301004 0.14 
1 1 1 -13 7  14 f 121.7392 1.427914  2071.392       48.56720 3.524889      -126.7 2214.417       81.34281 1992.160       60.54322 125.8199 2.313977 119.3694 1.815355 6.450439       2.941089 0.02 
1 1 1 -13 7  15 o 136.5192 1.536181  2605.394       58.59317 50.27245      -171.2 2613.717       93.78629 2600.065       75.04025 136.6624 2.456289 136.3487 1.969847 0.3137360      3.148595 0.27 
1 1 1 -13 7  16 o 162.6128 1.739957  3697.712       79.05038 64.79965      15.5   3793.532       129.0932 3640.227       99.98959 164.5717 2.807615 161.2923 2.218862 3.279373       3.578554 0.41 
1 1 1 -13 7  17 o 212.3890 2.782991  6319.807       165.1409 48.35169      71.5   6319.807       165.1409 0.000000       0.000000 212.3890 2.782991 ?        ?        ?              ?        0.42 
1 1 1 -13 7  18 o 135.0510 1.411809  2550.019       53.27022 41.02069      -143.9 2698.806       79.50803 2428.825       71.75765 138.8702 2.049232 131.7523 1.949392 7.117935       2.828336 0.24 
1 1 1 -13 7  19 o 121.8153 1.340083  2074.698       45.60836 56.72528      62.5   2161.319       67.36724 2001.401       61.97014 124.2742 1.940247 119.5975 1.854598 4.676727       2.684044 0.30 
1 1 1 -13 7  20 o 148.2426 1.663393  3074.469       68.89358 40.70511      89.6   3108.724       90.87919 3028.186       105.6386 148.9865 2.183266 146.9712 2.572642 2.015259       3.374187 0.26 
1 1 1 -13 7  21 o 83.76530 1.683276  981.9061       39.39402 81.19151      -66.1  0.000000       0.000000 981.9061       39.39402 ?        ?        83.76530 1.683276 ?              ?        0.30 
1 1 1 -13 7  22 o 60.98614 1.199281  520.1125       20.43444 14.82634      0.7    546.6062       29.90877 496.9185       27.98444 62.46259 1.715455 59.55698 1.683484 2.905605       2.403519 0.04 
1 1 1 -13 7  23 f 161.7794 1.949174  3668.484       88.10178 8.390523      83.2   3870.158       129.3799 3494.112       120.3040 165.8745 2.791749 157.6330 2.731632 8.241501       3.905851 0.06 
1 1 1 -13 7  24 o 11.86927 2.915215  20.64148       9.595898 24.97113      -163.9 17.50512       12.66690 24.86560       14.70028 11.22803 3.581558 13.10369 3.796726 -1.875659      5.219453 0.01 
1 1 1 -13 7  25 o 41.79437 1.370197  244.9026       15.97807 35.03436      26.0   208.8661       20.92033 295.3523       24.75292 38.51857 1.950308 45.82321 1.937812 -7.304646      2.749330 0.08 
1 1 1 -13 7  26 o 30.74853 1.247751  132.6803       10.69695 44.74243      86.6   134.1220       12.62085 129.0030       20.15645 30.88879 1.466625 30.13045 2.414600 0.7583427      2.825117 0.09 
1 1 1 -13 7  27 o 8.788359 2.554506  11.19860       6.644977 26.52315      -138.0 11.19860       6.644977 0.000000       0.000000 8.788359 2.554506 ?        ?        ?              ?        0.02 
1 1 1 -13 7  28 o 37.71510 1.205779  199.9040       12.68923 18.21305      23.3   203.3636       15.24242 192.0927       22.90337 37.99244 1.438570 36.69949 2.244453 1.292950       2.665906 0.06 
1 1 1 -13 7  29 o 28.74489 1.700476  117.3332       13.59556 34.42283      -153.6 141.3002       18.22043 87.22640       20.42131 31.42936 2.086791 24.30373 3.076265 7.125624       3.717271 0.09 
1 1 1 -13 7  30 o 22.04591 1.493097  69.13673       9.142336 21.33067      -77.7  69.38390       10.62164 68.43010       17.95904 22.01499 1.741045 21.32088 3.106094 0.6941109      3.560766 0.05 
1 1 1 -13 7  31 o 18.54062 1.642155  49.48062       8.418593 18.68315      108.5  51.34243       9.643992 43.51909       17.25710 18.81226 1.859151 16.37396 3.839298 2.438307       4.265753 0.04 
1 1 1 -13 7  32 o 8.483837 3.175152  9.465146       10.14417 9.347379      121.9  16.14081       12.80969 -1.762529      16.61255 10.27129 3.606184 8.085154 3.609734 2.186131       5.102425 0.01 
1 1 1 -13 7  33 o 10.98007 2.403984  18.81931       7.169844 18.27270      -125.0 25.82034       8.078412 -7.158525      15.56133 12.95238 2.317455 7.132277 3.301528 5.820103       4.033693 0.03 
1 1 1 -13 7  34 f 12.11383 3.177987  25.01537       10.88784 5.035293      51.2   28.76269       14.48960 20.15532       16.50125 12.54880 3.803875 10.71486 4.041211 1.833931       5.549852 0.01 
1 1 1 -13 7  35 o 7.780047 3.100072  8.116284       10.12613 8.597408      -104.4 8.116284       10.12613 0.000000       0.000000 7.780047 3.100072 ?        ?        ?              ?        0.01 
1 1 1 -13 7  36 o 6.360518 2.940374  -3.538504      12.28272 15.05678      105.8  -10.56128      14.09276 18.65414       25.05221 6.124544 2.926884 10.04722 4.462495 -3.922675      5.336714 0.01 
1 1 1 -13 8  1  o 223.2495 2.506913  6966.161       156.3654 95.13341      -10.6  7175.267       227.6869 6779.507       215.1163 226.5114 3.597800 220.1828 3.496867 6.328659       5.017195 0.39 
1 1 1 -13 8  2  o 177.1810 2.089210  4387.021       103.4213 47.98715      -142.2 4580.735       152.5045 4222.077       140.7244 181.0157 3.015473 173.7897 2.898241 7.226013       4.182449 0.17 
1 1 1 -13 8  3  o 254.5248 3.233418  9057.368       229.9337 93.69508      -155.6 9262.142       409.7357 8963.238       277.7995 257.1605 5.702809 253.1487 3.927760 4.011765       6.924545 0.43 
1 1 1 -13 8  4  o 232.9262 2.591647  7583.146       168.6573 57.37146      49.4   7882.403       247.7704 7324.761       230.2292 237.4095 3.735428 228.8667 3.600535 8.542816       5.188186 0.26 
1 1 1 -13 8  5  o 356.2715 4.378106  17759.18       435.7909 182.9949      43.1   18313.43       550.8845 16832.27       712.4033 361.6324 5.452332 346.3546 7.361970 15.27780       9.161142 0.79 
1 1 1 -13 8  6  o 96.42603 1.987607  1299.325       53.54707 88.31671      112.8  0.000000       0.000000 1299.325       53.54707 ?        ?        96.42603 1.987607 ?              ?        0.18 
1 1 1 -13 8  7  o 83.99809 1.580459  985.8735       37.09056 115.4318      -101.8 982.7624       46.18255 991.5266       62.25286 83.85999 1.971117 84.17908 2.650243 -0.3190994     3.302891 0.22 
1 1 1 -13 8  8  o 108.8575 1.515023  1655.770       46.07743 44.89127      5.3    1770.241       68.70908 1562.216       62.11533 112.5431 2.185167 105.7258 2.102844 6.817245       3.032640 0.12 
1 1 1 -13 8  9  o 50.21315 1.401418  352.5762       19.64133 39.54721      138.0  434.6523       36.41672 318.9059       23.32472 55.71318 2.344791 47.73878 1.751747 7.974400       2.926886 0.05 
1 1 1 -13 8  10 o 88.99171 1.371959  1106.598       34.11156 79.24834      -90.2  1081.738       48.12055 1131.708       48.36243 87.97490 1.957767 89.98473 1.923661 -2.009827      2.744690 0.19 
1 1 1 -13 8  11 o 136.4754 1.715831  2603.113       65.42439 52.39658      131.6  2659.430       94.42152 2551.107       90.73656 137.9101 2.450553 135.0747 2.404349 2.835434       3.433089 0.20 
1 1 1 -13 8  12 o 216.4411 2.168072  6550.148       131.1065 49.57286      -175.2 6553.855       208.2173 6547.713       168.7626 216.3540 3.444618 216.3368 2.792126 0.1725769E-01  4.434113 0.31 
1 1 1 -13 8  13 o 105.7568 1.686448  1563.453       49.83012 37.24733      49.8   0.000000       0.000000 1563.453       49.83012 ?        ?        105.7568 1.686448 ?              ?        0.15 
1 1 1 -13 8  14 o 193.7247 2.209576  5249.813       119.5927 23.49681      -125.7 5293.744       241.0458 5235.467       137.7413 194.1307 4.444209 193.4162 2.548944 0.7144775      5.123291 0.18 
1 1 1 -13 8  15 o 91.50515 1.934184  1171.100       49.44861 71.79057      87.4   0.000000       0.000000 1171.100       49.44861 ?        ?        91.50515 1.934184 ?              ?        0.27 
1 1 1 -13 8  16 o 100.9226 1.652514  1424.221       46.59554 58.79799      -113.1 0.000000       0.000000 1424.221       46.59554 ?        ?        100.9226 1.652514 ?              ?        0.25 
1 1 1 -13 8  17 o 76.83724 1.196760  825.2254       25.69151 63.85197      -26.4  817.0706       43.10699 829.7178       31.99486 76.38960 2.021550 77.03416 1.486573 -0.6445618     2.509295 0.21 
1 1 1 -13 8  18 o 50.09269 1.144484  350.7370       16.01751 18.79999      -101.0 333.5946       21.13747 373.8564       24.54744 48.81676 1.551762 51.67120 1.702709 -2.854435      2.303732 0.04 
1 1 1 -13 8  19 o 133.1031 1.562068  2477.903       58.08966 66.12631      -16.0  2616.506       79.17459 2316.304       85.49089 136.7119 2.072854 128.5866 2.379651 8.125244       3.155862 0.37 
1 1 1 -13 8  20 o 91.87570 1.418731  1180.531       36.41761 18.93751      70.8   1179.252       68.91505 1181.027       42.89626 91.65077 2.694256 91.87471 1.671139 -0.2239380     3.170445 0.08 
1 1 1 -13 8  21 o 102.4144 1.344810  1466.952       38.47979 51.83303      -133.4 1544.571       60.33181 1413.724       49.96079 105.0061 2.056464 100.4947 1.779407 4.511368       2.719436 0.24 
1 1 1 -13 8  22 o 53.03579 1.201568  393.3760       17.80443 60.06305      141.5  424.9409       25.67830 364.1508       24.70825 55.06847 1.670918 50.96699 1.737712 4.101482       2.410728 0.15 
1 1 1 -13 8  23 o 85.05482 1.370330  1012.366       32.56378 17.45890      -22.6  1047.847       45.95492 976.5832       46.14999 86.46252 1.902363 83.45906 1.979189 3.003456       2.745209 0.07 
1 1 1 -13 8  24 o 56.86307 1.286952  452.5547       20.44577 42.82143      -151.3 445.9841       27.83159 460.2579       30.13493 56.37348 1.769255 57.25158 1.886537 -0.8781013     2.586365 0.13 
1 1 1 -13 8  25 o 102.2957 1.507274  1466.815       43.07848 15.63742      32.1   1504.414       60.56194 1428.309       61.28890 103.4344 2.095675 100.7580 2.177165 2.676392       3.021903 0.09 
1 1 1 -13 8  26 o 52.91293 1.155470  392.2016       17.08172 6.692615      -86.1  395.8144       20.87281 384.8754       29.72341 53.10200 1.408129 52.22447 2.041036 0.8775291      2.479649 0.03 
1 1 1 -13 8  27 o 9.260919 2.345617  12.63330       6.074697 13.30519      -76.7  13.92893       6.644610 6.037704       14.99193 9.716862 2.448831 9.256359 3.742970 0.4605026      4.472874 0.01 
1 1 1 -13 8  28 o 8.576161 2.794166  10.26665       7.682893 12.48108      -123.9 10.26665       7.682893 0.000000       0.000000 8.576161 2.794166 ?        ?        ?              ?        0.01 
1 1 1 -13 8  29 o 16.27785 1.718282  37.94800       7.696735 6.330299      106.6  36.94621       8.560170 42.17590       17.58552 16.00143 1.955324 16.47633 3.884015 -0.4748974     4.348433 0.01 
1 1 1 -13 8  30 o 8.870605 2.452506  11.79476       6.281595 5.512198      66.8   13.19961       6.854222 4.425215       15.69871 9.361319 2.551431 8.921029 3.740036 0.4402895      4.527435 0.01 
1 1 1 -13 8  31 o 17.23889 1.822006  43.21356       8.642830 13.65047      79.8   41.76910       9.994802 47.49567       17.20881 16.80572 2.179979 17.13279 3.703258 -0.3270683     4.297258 0.03 
1 1 1 -13 8  32 o 15.68073 1.811890  36.08387       7.792114 6.627306      -64.7  36.28046       8.760151 35.33892       17.05266 15.61857 2.057511 14.29479 4.072949 1.323785       4.563142 0.01 
1 1 1 -13 8  33 o 9.027226 3.202501  12.55041       10.12271 9.353102      31.2   24.19753       13.00360 -5.363083      16.12666 11.83883 3.606594 7.397935 3.401636 4.440899       4.957685 0.01 
1 1 1 -13 8  34 o 7.539690 2.762508  8.227560       7.605827 9.336836      -115.2 6.250868       8.711730 14.56421       15.59785 7.246110 2.879310 9.663734 3.848561 -2.417624      4.806438 0.01 
1 1 1 -13 8  35 o 17.84154 2.460492  50.97521       11.93872 6.207634      -35.4  98.32473       16.68067 1.245637       17.09476 24.87518 2.431139 7.889610 3.579431 16.98557       4.326981 0.02 
1 1 1 -13 8  36 o 11.57496 3.957113  27.93673       15.37895 8.946411      152.3  27.93673       15.37895 0.000000       0.000000 11.57496 3.957113 ?        ?        ?              ?        0.02 
1 1 1 -13 9  1  o 115.3979 1.595284  1860.753       51.43358 99.80210      -70.7  1893.472       74.13223 1830.384       71.41971 116.3924 2.279668 114.4382 2.233759 1.954239       3.191640 0.25 
1 1 1 -13 9  2  o 205.8719 2.345120  5923.900       134.8879 139.6732      135.7  5994.120       193.4593 5857.467       188.1713 207.0312 3.344591 204.6612 3.290842 2.369965       4.692113 0.54 
1 1 1 -13 9  3  o 174.3982 2.376439  4251.071       115.7922 147.2085      8.3    4396.052       146.5782 4010.412       188.8490 177.3209 2.958684 169.3069 3.992356 8.014053       4.969177 0.50 
1 1 1 -13 9  4  o 295.2036 3.685216  12189.58       303.9453 60.18308      -17.7  12436.10       539.8299 12075.16       367.7809 297.7676 6.488863 293.7234 4.481669 4.044250       7.886109 0.37 
1 1 1 -13 9  5  o 336.7242 3.598028  15859.26       338.4930 133.3788      -163.7 16295.05       492.8026 15470.02       465.7452 341.0876 5.171257 332.3667 5.015568 8.720947       7.204014 0.71 
1 1 1 -13 9  6  o 87.20416 1.918083  1062.725       46.73212 42.09866      78.7   0.000000       0.000000 1062.725       46.73212 ?        ?        87.20416 1.918083 ?              ?        0.09 
1 1 1 -13 9  7  o 189.3333 2.180872  5010.326       115.3634 74.83774      -83.0  5075.273       165.7350 4949.281       160.6794 190.5038 3.113865 188.1281 3.057003 2.375763       4.363647 0.34 
1 1 1 -13 9  8  o 265.4923 3.339063  9860.107       247.6780 15.93755      -0.5   10406.06       452.5132 9626.594       295.9429 272.3376 5.947205 262.2463 4.039129 10.09125       7.189146 0.11 
1 1 1 -13 9  9  o 91.15580 1.608013  1161.196       40.95289 109.5747      27.1   1147.906       50.57321 1186.509       69.79720 90.62383 1.997410 92.07342 2.716239 -1.449585      3.371587 0.27 
1 1 1 -13 9  10 o 83.26479 1.344905  968.7902       31.28700 30.82467      151.0  988.5465       45.44511 950.9888       43.13800 84.09647 1.934188 82.48504 1.871863 1.611427       2.691645 0.07 
1 1 1 -13 9  11 o 171.9463 1.803727  4132.696       86.65119 25.99353      -146.6 4217.130       140.1795 4080.483       110.2342 173.6104 2.890000 170.8231 2.309718 2.787292       3.699581 0.14 
1 1 1 -13 9  12 o 166.4370 2.270195  3874.216       105.5660 123.0917      -60.5  0.000000       0.000000 3874.216       105.5660 ?        ?        166.4370 2.270195 ?              ?        0.60 
1 1 1 -13 9  13 o 100.7393 1.293453  1418.315       36.40494 83.89366      85.7   1430.812       59.11315 1410.679       46.20725 101.1456 2.091830 100.4538 1.646391 0.6917953      2.662021 0.32 
1 1 1 -13 9  14 o 90.12432 1.919486  1135.952       48.33234 33.21349      69.9   0.000000       0.000000 1135.952       48.33234 ?        ?        90.12432 1.919486 ?              ?        0.12 
1 1 1 -13 9  15 o 53.71788 1.184841  403.2982       17.78237 33.05862      142.2  436.1801       36.79296 393.2764       20.31227 55.77512 2.366473 53.02420 1.372267 2.750912       2.735564 0.08 
1 1 1 -13 9  16 o 114.4054 1.398314  1829.763       44.69531 27.15281      -13.3  1912.115       75.18090 1784.746       55.58475 116.8778 2.302315 112.9649 1.761170 3.912903       2.898685 0.13 
1 1 1 -13 9  17 o 71.60931 1.063133  716.6840       21.27002 37.63243      -114.8 759.5228       31.86588 682.2610       28.56484 73.69870 1.547588 69.85346 1.463636 3.845238       2.130084 0.13 
1 1 1 -13 9  18 o 68.98336 1.382113  665.3671       26.63783 58.46655      47.9   638.8013       76.69783 669.0110       28.40609 67.23392 4.102571 69.16792 1.469927 -1.933998      4.357955 0.18 
1 1 1 -13 9  19 o 25.83348 1.193224  93.49681       8.588966 36.56735      -169.7 99.43677       11.92202 87.08713       12.38444 26.61305 1.610953 24.88278 1.793454 1.730274       2.410736 0.04 
1 1 1 -13 9  20 o 77.10725 1.540109  831.7532       33.17855 31.52372      -105.0 816.3273       38.32502 877.8983       66.28590 76.36916 1.796195 79.00164 3.008629 -2.632484      3.504021 0.11 
1 1 1 -13 9  21 o 35.51879 1.384315  176.7417       13.71107 25.61692      124.9  187.6516       17.09957 157.0966       22.94578 36.57651 1.677762 33.37173 2.478708 3.204777       2.993139 0.04 
1 1 1 -13 9  22 o 113.5441 1.447536  1804.168       45.92031 30.78446      -166.4 1962.298       72.67333 1699.070       59.24651 118.2792 2.199155 110.1126 1.925816 8.166550       2.923192 0.17 
1 1 1 -13 9  23 f 42.60196 1.296720  254.1929       15.41632 30.95380      -5.4   271.7901       20.81300 232.8026       22.94679 44.01383 1.695695 40.69049 2.024812 3.323338       2.641069 0.07 
1 1 1 -13 9  24 o 42.23309 1.337624  249.9751       15.76340 55.60538      11.4   252.7971       21.16313 246.4583       23.62513 42.41699 1.789808 41.84664 2.026731 0.5703506      2.703896 0.14 
1 1 1 -13 9  25 o 54.62016 1.328835  418.0001       20.27846 40.80971      -124.7 452.5500       27.98296 379.7905       29.42770 56.74099 1.767322 51.92203 2.032514 4.818958       2.693426 0.14 
1 1 1 -13 9  26 o 19.94892 1.533877  56.22372       8.483510 23.36583      -10.3  55.70852       9.734142 57.85114       17.30064 19.81874 1.776802 19.87347 3.226408 -0.5473518E-01 3.683305 0.04 
1 1 1 -13 9  27 o 17.40206 2.012104  43.38371       9.602773 21.01722      118.3  46.25342       11.63379 37.24846       17.01056 17.88901 2.387219 15.66466 3.901519 2.224353       4.573911 0.03 
1 1 1 -13 9  28 o 39.69790 1.207014  221.6498       13.37168 23.34953      27.8   214.1285       15.83926 240.3071       24.94667 38.95726 1.457815 41.02585 2.184300 -2.068588      2.626098 0.09 
1 1 1 -13 9  29 o 6.756661 2.419829  5.693008       5.792751 17.65467      109.6  5.276682       5.972663 12.29287       23.78037 6.674899 2.447630 11.53527 4.695840 -4.860371      5.295452 0.01 
1 1 1 -13 9  30 o 28.26704 1.346890  113.3621       10.60650 14.60629      -101.1 126.8725       12.50236 78.67021       20.03417 29.85200 1.503865 22.68514 3.254004 7.166857       3.584711 0.05 
1 1 1 -13 9  31 o 20.28607 1.547909  59.16689       8.706876 15.90555      -15.9  58.64398       9.962139 60.85846       17.91789 20.09947 1.792814 19.59112 3.396579 0.5083561      3.840694 0.04 
1 1 1 -13 9  32 f 4.954337 2.170556  -0.7163831     5.738072 2.709058      13.7   3.069994       6.168968 -25.01488      15.62753 5.987391 2.408109 5.846202 2.860773 0.1411881      3.739387 0.00 
1 1 1 -13 9  33 o 12.16041 2.341432  23.07197       7.666396 11.21485      148.5  33.50106       8.655470 -14.89716      16.51515 14.81867 2.153593 6.630149 3.168498 8.188523       3.831102 0.02 
1 1 1 -13 9  34 o 9.251056 3.650425  13.32967       13.91223 7.776543      114.8  12.97846       30.41740 13.42258       15.64451 10.42990 4.748645 9.403353 3.815866 1.026544       6.091836 0.01 
1 1 1 -13 9  35 o 8.045875 3.324112  8.431684       12.14225 3.142293      -162.8 5.191925       13.84147 19.24998       25.29329 7.799510 3.394947 10.32623 4.539546 -2.526724      5.668611 0.00 
1 1 1 -13 9  36 o 11.31235 3.607730  25.26048       12.85322 7.969175      34.7   29.01553       14.50263 11.51179       27.75042 11.88068 3.836504 9.452856 4.387188 2.427820       5.828052 0.02 
1 1 1 -13 10 1  o 59.17915 1.341322  489.3446       22.17749 107.7234      -155.0 507.8517       32.56565 473.3382       30.28573 60.24949 1.937138 58.16730 1.865995 2.082184       2.689692 0.14 
1 1 1 -13 10 2  o 249.3104 3.174966  8693.236       221.1517 27.77911      157.4  8717.958       272.2716 8645.303       379.1297 249.5882 3.904519 248.3309 5.464447 1.257324       6.716059 0.17 
1 1 1 -13 10 3  f 216.3213 2.438992  6541.527       147.4078 100.7490      72.1   6597.186       210.7110 6488.179       206.2914 217.1626 3.472892 215.3649 3.428431 1.797760       4.880074 0.47 
1 1 1 -13 10 4  o 125.8486 1.653959  2213.176       58.15458 130.9971      -94.5  2254.725       84.25928 2175.379       80.36484 127.0029 2.374616 124.7505 2.305753 2.252342       3.309879 0.38 
1 1 1 -13 10 5  o 81.85426 1.588482  936.2565       36.32740 45.64144      -114.8 1032.013       71.08585 902.4097       42.26281 85.85477 2.967983 80.35616 1.882471 5.498611       3.514630 0.09 
1 1 1 -13 10 6  o 205.7009 2.335054  5914.964       134.1974 73.92134      -36.5  5939.041       191.1026 5891.540       188.4917 206.0468 3.319633 205.2239 3.287408 0.8228912      4.671939 0.37 
1 1 1 -13 10 7  o 278.4937 3.485295  10852.55       271.1851 55.38549      58.2   11108.84       480.8941 10733.05       328.3787 281.2780 6.119316 276.8453 4.245482 4.432709       7.447829 0.39 
1 1 1 -13 10 8  o 148.5077 1.823985  3082.449       75.67999 62.71555      -68.8  3224.854       111.7994 2962.003       102.8190 151.8581 2.635061 145.5438 2.528535 6.314301       3.651991 0.25 
1 1 1 -13 10 9  o 151.4606 1.848116  3206.499       78.20592 61.90752      -168.4 3364.584       115.8699 3074.226       105.9892 155.1002 2.673913 148.2643 2.558669 6.835876       3.700891 0.26 
1 1 1 -13 10 10 o 227.3282 2.929132  7231.206       186.0386 126.0653      -160.1 7548.193       237.6832 6729.854       298.9156 232.1482 3.664565 218.9816 4.885737 13.16658       6.107329 0.66 
1 1 1 -13 10 11 o 47.84702 1.262508  320.1467       16.86243 138.0817      45.5   339.2875       25.23710 304.7100       22.66403 49.22956 1.838086 46.65544 1.741756 2.574120       2.532247 0.24 
1 1 1 -13 10 12 o 164.8198 1.753005  3797.963       80.72412 17.80667      -172.6 3576.449       122.1386 3969.774       107.5670 159.8484 2.734852 168.4589 2.285462 -8.610489      3.564092 0.12 
1 1 1 -13 10 13 o 86.77234 1.368299  1052.419       33.17211 29.26334      -133.6 1217.533       51.90660 938.4283       43.12848 93.30190 1.991229 81.91771 1.884411 11.38419       2.741532 0.10 
1 1 1 -13 10 14 o 128.7776 1.895271  2319.418       68.19027 73.89309      -31.2  0.000000       0.000000 2319.418       68.19027 ?        ?        128.7776 1.895271 ?              ?        0.37 
1 1 1 -13 10 15 o 134.4851 1.533075  2528.718       57.60346 27.88441      165.5  2666.501       96.89970 2453.416       71.63525 138.0009 2.513215 132.4339 1.936050 5.567017       3.172466 0.16 
1 1 1 -13 10 16 o 131.8460 1.527477  2430.683       56.26684 70.67771      147.3  2553.905       95.65266 2365.485       69.57815 135.0340 2.535381 130.0304 1.915214 5.003586       3.177452 0.39 
1 1 1 -13 10 17 o 80.77705 1.840528  912.8877       41.53758 21.22679      -39.5  0.000000       0.000000 912.8877       41.53758 ?        ?        80.77705 1.840528 ?              ?        0.08 
1 1 1 -13 10 18 o 20.62562 1.280495  59.70586       7.342579 30.48752      123.5  75.80073       10.37916 43.58110       10.38880 23.22357 1.609600 17.50932 2.170075 5.714247       2.701859 0.03 
1 1 1 -13 10 19 o 135.4055 1.528785  2564.654       57.83540 89.33514      -121.3 2669.668       93.08182 2498.618       73.81281 138.0136 2.413971 133.5914 1.977618 4.422211       3.120613 0.48 
1 1 1 -13 10 20 o 68.28086 1.287196  651.9976       24.55583 48.41556      -23.4  650.0834       32.74712 654.4566       37.11618 68.13005 1.721756 68.33482 1.946045 -0.2047653     2.598372 0.15 
1 1 1 -13 10 21 o 147.4131 2.131343  3046.213       87.78098 51.01637      36.1   3060.354       105.0729 3013.538       159.7185 147.6454 2.547182 145.9686 3.919930 1.676819       4.674825 0.34 
1 1 1 -13 10 22 o 104.6788 1.392004  1533.443       40.71085 47.46472      53.0   1564.684       61.01211 1508.370       54.65819 105.6272 2.067424 103.7429 1.885758 1.884262       2.798272 0.24 
1 1 1 -13 10 23 o 15.12908 2.268616  32.85622       9.293952 9.778137      -51.0  35.56661       11.65662 28.12651       15.39834 15.66469 2.764448 13.86818 3.841987 1.796505       4.733184 0.01 
1 1 1 -13 10 24 o 55.70119 1.135990  434.2081       17.67868 27.69024      -177.3 468.5142       22.22218 375.0658       29.17763 57.83538 1.375252 51.62782 2.026749 6.207565       2.449292 0.09 
1 1 1 -13 10 25 o 32.84562 1.216666  151.3386       11.14572 25.39322      27.3   145.0502       13.12029 167.6424       21.12596 32.12444 1.465693 34.41330 2.208913 -2.288853      2.650953 0.06 
1 1 1 -13 10 26 o 32.92787 1.593154  152.8240       14.61308 18.53618      166.4  164.6943       20.44023 140.4143       20.89945 34.06182 2.158975 31.37916 2.402133 2.682661       3.229771 0.05 
1 1 1 -13 10 27 o 16.75232 1.635180  39.92722       7.556026 12.18500      -69.7  33.14850       8.434130 67.49081       17.00727 15.16626 2.042309 21.49488 2.906367 -6.328622      3.552182 0.02 
1 1 1 -13 10 28 o 11.97888 2.158796  21.04971       6.959294 26.85477      66.3   22.32306       7.643594 14.87814       16.82752 12.30842 2.307472 10.97585 4.093143 1.332569       4.698750 0.03 
1 1 1 -13 10 29 o 12.04652 2.077229  21.34429       6.738835 15.04901      177.4  24.07257       7.384752 7.763106       16.47631 12.79231 2.141872 9.618520 3.911261 3.173788       4.459325 0.02 
1 1 1 -13 10 30 o 23.14125 1.588145  76.68803       10.20579 13.69102      -37.2  83.23920       11.06222 39.22565       26.45333 24.08921 1.653680 15.11598 5.189193 8.973235       5.446318 0.04 
1 1 1 -13 10 31 o 19.88997 1.606711  57.11283       8.852653 10.76710      -56.6  68.04711       10.12818 21.71853       18.22229 21.68726 1.684742 11.72423 4.279069 9.963024       4.598781 0.03 
1 1 1 -13 10 32 o 3.798256 1.806242  -6.067169      5.232025 17.09627      97.0   -8.305762      5.528968 13.11019       16.18270 3.665259 1.772288 9.835014 3.918969 -6.169755      4.301084 0.01 
1 1 1 -13 10 33 o 12.76395 2.801224  26.57847       9.714738 10.78664      -60.2  28.64580       11.76607 22.15070       17.21943 12.95256 3.255536 11.11224 4.141216 1.840321       5.267654 0.02 
1 1 1 -13 10 34 o 6.091888 2.609045  1.844038       7.918435 15.90306      113.2  1.634985       9.244719 2.419879       15.34321 6.415103 2.783592 7.796031 3.475633 -1.380928      4.452910 0.01 
1 1 1 -13 10 35 o 8.695154 3.432009  12.33838       12.30025 18.17474      -105.9 11.94641       14.18477 13.52655       24.69651 8.762813 3.603770 9.640803 4.344878 -0.8779907     5.644920 0.02 
1 1 1 -13 11 1  o 25.14607 1.721618  88.78607       12.02236 70.68292      177.5  70.79846       16.73381 107.9757       17.28389 22.33302 2.739152 27.69983 2.252765 -5.366808      3.546534 0.04 
1 1 1 -13 11 2  o 86.38105 1.414940  1042.667       34.14816 27.70483      85.8   1058.932       49.45137 1027.842       47.21200 87.03854 2.033555 85.75289 1.970574 1.285645       2.831697 0.06 
1 1 1 -13 11 3  o 76.06574 1.353263  808.4888       28.75956 30.71794      94.1   866.8433       43.05437 761.4720       38.64613 78.75166 1.956801 73.78805 1.876124 4.963615       2.710887 0.06 
1 1 1 -13 11 4  o 214.6990 2.423049  6444.821       145.3460 71.93056      -39.4  6433.229       205.8265 6456.351       205.2751 214.4136 3.435882 214.8002 3.420509 -0.3866272     4.848213 0.37 
1 1 1 -13 11 5  o 169.3804 2.307211  4010.995       109.1846 105.4693      41.7   4167.009       195.0630 3939.812       131.7591 172.5009 4.047368 167.8385 2.809817 4.662445       4.927094 0.43 
1 1 1 -13 11 6  o 47.72810 1.308383  318.5459       17.43051 98.92934      -149.2 318.2248       26.22224 318.8001       23.33118 47.67304 1.972994 47.72785 1.752638 -0.5480576E-01 2.639023 0.13 
1 1 1 -13 11 7  o 156.8314 2.196036  3438.755       96.22394 132.6005      113.1  3649.475       178.3134 3352.182       114.2938 161.4175 3.953873 154.8163 2.642379 6.601166       4.755552 0.51 
1 1 1 -13 11 8  o 37.50352 1.322464  196.7909       13.83524 60.11266      -96.6  209.4285       21.34450 187.6340       18.16886 38.65448 1.983030 36.59518 1.782383 2.059296       2.666327 0.07 
1 1 1 -13 11 9  o 114.3801 1.554001  1828.518       49.66066 93.22838      165.8  1886.642       72.82273 1777.990       67.89725 116.1522 2.244030 112.7626 2.155144 3.389633       3.111320 0.35 
1 1 1 -13 11 10 o 43.36181 1.103150  262.9062       13.35366 62.92168      -6.7   253.1582       23.21146 267.7287       16.32597 42.50595 1.959803 43.74850 1.337258 -1.242550      2.372569 0.10 
1 1 1 -13 11 11 o 89.77615 1.608642  1126.687       40.34885 27.97785      -15.0  1144.651       50.74289 1095.797       66.53879 90.47160 2.007484 88.44084 2.695992 2.030762       3.361304 0.10 
1 1 1 -13 11 12 o 108.1896 1.514212  1636.253       45.77019 96.67537      176.7  1781.133       69.43229 1524.911       60.86766 112.8344 2.202465 104.4114 2.086545 8.422989       3.033896 0.40 
1 1 1 -13 11 13 o 124.6374 1.857854  2172.542       64.69499 54.01406      -49.4  0.000000       0.000000 2172.542       64.69499 ?        ?        124.6374 1.857854 ?              ?        0.27 
1 1 1 -13 11 14 f 11.49542 2.214214  19.11805       6.853457 45.29418      47.7   2.809305       15.07049 23.37018       7.695205 8.928428 3.697383 12.73610 2.244564 -3.807674      4.325356 0.02 
1 1 1 -13 11 15 o 66.85206 1.153811  624.6542       21.55065 54.13105      125.5  643.0803       37.30808 615.4272       26.40068 67.76796 1.972559 66.34731 1.424233 1.420654       2.432988 0.16 
1 1 1 -13 11 16 o 57.83044 1.514267  467.9760       24.44534 21.49719      -142.4 680.2422       67.75574 436.2112       26.21066 69.50999 3.500160 55.82058 1.682554 13.68941       3.883569 0.06 
1 1 1 -13 11 17 o 74.60892 1.217328  778.1671       25.37519 45.48258      -68.2  762.5563       44.54038 785.6687       30.87590 73.76839 2.163427 74.95517 1.474373 -1.186775      2.618051 0.15 
1 1 1 -13 11 18 o 125.1247 1.446297  2189.559       50.56049 28.04628      55.9   2282.064       81.44548 2131.557       64.49228 127.6331 2.283983 123.4095 1.870459 4.223602       2.952151 0.16 
1 1 1 -13 11 19 o 88.13722 1.224382  1086.174       30.14999 51.39236      -59.4  1243.282       49.83620 995.4772       37.86548 94.23597 1.892856 84.34920 1.606763 9.886772       2.482859 0.21 
1 1 1 -13 11 20 o 77.52168 1.194623  840.3635       25.87407 19.93825      124.3  933.9277       40.79499 777.3955       33.46661 81.67211 1.787814 74.53024 1.607194 7.141869       2.404028 0.07 
1 1 1 -13 11 21 o 83.84911 1.346400  983.6506       31.54158 31.91342      -173.5 1048.981       44.75614 919.1866       44.45840 86.53005 1.851292 80.98524 1.964885 5.544807       2.699640 0.13 
1 1 1 -13 11 22 o 47.18223 1.596544  312.1157       21.01572 37.86246      22.4   316.1708       22.15110 275.5726       66.49565 47.47975 1.672457 43.42391 5.612027 4.055840       5.855934 0.09 
1 1 1 -13 11 23 o 40.60476 1.322562  231.0620       14.98387 29.07895      -141.4 252.4439       19.99227 203.6574       22.63344 42.40198 1.690974 38.01569 2.139603 4.386288       2.727141 0.07 
1 1 1 -13 11 24 o 76.86062 1.192229  827.1362       25.60204 9.470178      -68.6  834.2217       31.98811 814.5081       42.70435 77.14093 1.484202 76.08629 2.010647 1.054642       2.499111 0.05 
1 1 1 -13 11 25 o 36.75286 1.565141  190.0536       16.03467 31.01266      108.1  204.9130       22.88515 175.7242       22.47334 38.04450 2.161934 35.19029 2.298355 2.854206       3.155375 0.09 
1 1 1 -13 11 26 o 33.91969 1.210908  161.6190       11.45715 17.68119      -120.0 175.4880       13.70553 129.4401       20.87658 35.31614 1.391755 30.06542 2.508142 5.250723       2.868407 0.05 
1 1 1 -13 11 27 o 34.77647 1.219408  170.1039       11.82968 24.69064      22.2   180.6377       14.08399 144.8696       21.79851 35.79764 1.410951 31.74663 2.477239 4.051008       2.850876 0.08 
1 1 1 -13 11 28 o 36.68651 1.470716  190.3331       15.04405 35.82288      -109.1 213.7667       20.12995 160.6862       22.64191 38.74182 1.865218 33.34056 2.447750 5.401264       3.077420 0.13 
1 1 1 -13 11 29 o 22.07786 1.464718  69.36388       8.983787 17.47485      91.9   67.93039       10.13649 74.61320       19.39732 21.78528 1.678309 22.16607 3.226808 -0.3807869     3.637171 0.04 
1 1 1 -13 11 30 o 18.13330 1.697130  47.52486       8.498212 10.56784      141.7  54.89345       9.673242 22.60179       17.79018 19.45998 1.799553 12.00673 4.246858 7.453250       4.612396 0.02 
1 1 1 -13 11 31 o 18.73944 1.751889  51.19705       9.065904 11.44103      -135.1 52.09731       9.699508 44.97391       25.50191 18.85274 1.865918 15.40326 5.094603 3.449474       5.425553 0.03 
1 1 1 -13 11 32 o 14.08342 2.484821  30.90559       9.419921 13.22885      29.5   36.93398       11.13832 15.76352       17.65272 15.28520 2.707258 10.29476 4.096074 4.990438       4.909894 0.03 
1 1 1 -13 11 33 o 11.03330 2.641797  19.81601       8.035655 1.854290      -3.9   27.69530       9.324922 -2.915190      15.83846 13.09928 2.639247 7.433371 3.400464 5.665905       4.304507 0.00 
1 1 1 -13 11 34 o 6.443373 2.933028  -2.162941      11.59689 8.356077      -164.9 -1.562567      13.42850 -3.924474      23.00181 6.930068 3.155189 8.289545 3.895016 -1.359478      5.012621 0.01 
1 1 1 -13 11 35 o 8.961016 3.474070  14.07693       12.41768 5.920520      -103.7 12.00258       14.10663 21.21699       26.17176 8.689305 3.585747 10.23360 4.552266 -1.544294      5.794886 0.01 
1 1 1 -13 12 1  o 88.42836 1.669478  1092.927       41.24613 75.91176      57.0   1063.366       49.40547 1160.919       74.92779 87.21344 2.027593 91.03938 2.949690 -3.825935      3.579359 0.20 
1 1 1 -13 12 2  o 132.6959 1.719798  2461.109       63.75964 36.59474      -19.8  2493.206       91.46500 2430.767       88.92802 133.5212 2.451850 131.8409 2.414225 1.680313       3.440938 0.15 
1 1 1 -13 12 3  f 111.4321 1.560090  1735.371       48.57031 53.80205      -165.5 1711.652       68.79619 1758.942       68.58189 110.6429 2.225513 112.1626 2.188521 -1.519653      3.121303 0.18 
1 1 1 -13 12 4  o 68.75908 1.482429  660.7155       28.47834 31.65097      -125.1 705.0686       49.73917 639.0848       34.73531 70.95859 2.512863 67.59185 1.841072 3.366737       3.115129 0.06 
1 1 1 -13 12 5  o 281.2819 3.055355  11071.90       240.1123 14.37892      -135.7 11089.96       340.7592 11054.10       338.3932 281.2625 4.336355 280.8128 4.313144 0.4497681      6.116141 0.12 
1 1 1 -13 12 6  o 168.9928 2.009968  3992.652       94.90044 77.01632      -113.1 4077.484       137.3855 3915.235       131.2440 170.7075 2.880564 167.2834 2.808121 3.424072       4.022834 0.40 
1 1 1 -13 12 7  o 163.1507 1.954315  3721.408       89.08286 35.64220      79.0   3720.122       126.8443 3722.659       125.1375 163.0551 2.784362 163.1143 2.745898 -0.5924988E-01 3.910579 0.20 
1 1 1 -13 12 8  o 205.7470 2.699903  5923.409       155.2003 54.09400      157.9  6254.333       286.0156 5785.306       184.7683 211.0249 4.851154 203.2578 3.253638 7.767075       5.841220 0.38 
1 1 1 -13 12 9  o 133.1080 1.512786  2476.506       56.25907 39.95304      42.8   2494.349       90.98682 2465.462       71.58320 133.5253 2.438957 132.7870 1.929500 0.7383118      3.109901 0.20 
1 1 1 -13 12 10 o 129.5326 1.669342  2345.708       60.41367 10.37051      -67.6  2425.078       88.79838 2277.311       82.43204 131.6504 2.414193 127.5849 2.312521 4.065475       3.343065 0.05 
1 1 1 -13 12 11 o 118.5145 1.414368  1963.306       46.83224 26.83040      81.4   2046.192       78.06435 1916.702       58.53583 120.9291 2.310528 117.0781 1.789515 3.850983       2.922482 0.13 
1 1 1 -13 12 12 o 20.06677 1.428292  56.57376       7.955308 68.99990      79.7   118.9051       18.29400 42.03803       8.834336 29.06228 2.271059 17.23734 1.864013 11.82494       2.938070 0.06 
1 1 1 -13 12 13 o 84.69689 1.601871  1003.020       37.90582 71.50488      -107.4 1035.049       48.64792 953.5232       60.47594 86.01529 2.024314 82.47592 2.627842 3.539368       3.317137 0.26 
1 1 1 -13 12 14 o 49.78057 1.139427  346.3547       15.84737 68.33434      82.5   302.7608       27.74841 367.4561       19.30549 46.46337 2.143326 51.25161 1.349399 -4.788246      2.532730 0.15 
1 1 1 -13 12 15 o 152.3961 2.176426  3250.922       92.66774 4.279222      -160.5 3093.746       162.1580 3327.143       112.9232 148.2808 3.917629 154.1019 2.622795 -5.821182      4.714539 0.03 
1 1 1 -13 12 16 o 65.96440 1.422666  608.4355       26.21945 25.21654      -30.6  0.000000       0.000000 608.4355       26.21945 ?        ?        65.96440 1.422666 ?              ?        0.08 
1 1 1 -13 12 17 o 39.02485 1.196369  213.1057       13.02878 31.55221      -153.0 219.8422       25.16313 210.6382       15.22912 39.55074 2.286942 38.78542 1.407720 0.7653160      2.685476 0.06 
1 1 1 -13 12 18 o 40.71914 1.064750  231.9338       12.10275 45.96031      -167.1 224.4037       17.98241 238.1693       16.36364 40.01682 1.611699 41.24173 1.422272 -1.224907      2.149519 0.09 
1 1 1 -13 12 19 f 17.71091 1.439513  44.16837       7.061709 81.46091      116.6  36.66935       9.082397 55.63169       11.22933 16.04655 2.074339 19.82220 2.057536 -3.775652      2.921700 0.07 
1 1 1 -13 12 20 o 50.82520 1.212938  361.2781       17.22378 24.41541      -104.2 400.3556       23.79218 318.2482       24.96643 53.45723 1.594788 47.62716 1.879944 5.830078       2.465266 0.06 
1 1 1 -13 12 21 o 50.94008 1.182075  362.9633       16.82346 6.505579      116.9  396.2718       24.01672 330.8733       23.57340 53.17158 1.618562 48.56859 1.740036 4.602993       2.376440 0.02 
1 1 1 -13 12 22 o 18.50162 1.727619  48.39099       8.827105 6.824022      -164.7 61.60136       11.02966 24.85592       14.72186 20.87052 1.912802 13.09787 3.800830 7.772641       4.255011 0.01 
1 1 1 -13 12 23 o 116.6785 1.824708  1910.667       59.48332 18.80298      -101.3 1995.143       73.85175 1754.651       100.3643 119.0974 2.219462 111.2170 3.233391 7.880341       3.921840 0.13 
1 1 1 -13 12 24 o 23.10058 1.541507  75.20686       9.892063 29.80242      70.3   77.29665       11.66275 69.84901       18.67432 23.38417 1.798941 21.95157 3.133711 1.432598       3.613355 0.05 
1 1 1 -13 12 25 o 21.10605 1.435733  62.84185       8.415854 21.22299      -144.5 63.26089       9.531649 61.35982       17.92554 21.14772 1.625687 20.45388 3.245013 0.6938477      3.629458 0.04 
1 1 1 -13 12 26 f 34.72208 1.206568  169.4337       11.68713 6.704130      128.9  178.3414       13.85078 147.4143       21.77690 35.58859 1.395711 32.07977 2.448201 3.508820       2.818101 0.02 
1 1 1 -13 12 27 o 12.64093 1.961399  23.19622       6.702813 1.231010      132.3  23.41047       7.348645 22.13552       16.35098 12.65418 2.155766 12.32076 4.079561 0.3334169      4.614125 0.00 
1 1 1 -13 12 28 o 36.56943 1.223695  188.6150       12.48504 14.71395      -57.8  193.5330       14.71090 175.9511       23.60631 36.98074 1.426488 34.82707 2.441520 2.153667       2.827700 0.06 
1 1 1 -13 12 29 o 27.69035 1.744964  110.0123       13.43111 14.53882      27.4   125.6187       17.48014 87.51885       20.98567 29.40468 2.142435 23.93557 3.219692 5.469114       3.867356 0.05 
1 1 1 -13 12 30 o 12.37505 2.119570  22.90433       7.064891 21.90162      156.7  22.30654       7.685626 26.16304       17.94436 12.12228 2.354141 12.57631 4.274940 -0.4540234     4.880277 0.04 
1 1 1 -13 12 31 o 11.05672 2.711760  19.33769       8.312158 10.79173      -102.4 18.47081       9.497115 22.17585       17.18426 10.70673 3.035868 11.54867 4.163856 -0.8419418     5.153076 0.02 
1 1 1 -13 12 32 o 27.96763 1.564225  113.9572       12.17396 16.30734      -0.8   124.9932       13.49523 65.73257       28.21045 29.21914 1.659939 17.40973 5.313821 11.80940       5.567054 0.07 
1 1 1 -13 12 33 o 9.041438 3.449348  12.96261       12.10490 15.42475      -142.4 21.43824       14.09644 -10.83766      23.62189 10.81393 3.783999 8.057832 3.833591 2.756102       5.386564 0.02 
1 1 1 -13 12 34 o 7.705999 3.224203  6.873027       11.63158 4.983993      -29.8  8.823784       13.27948 0.4438189      24.10783 8.244240 3.446908 8.650916 4.039791 -0.4066763     5.310469 0.01 
1 1 1 -13 12 35 o 7.154138 3.232272  1.360035       13.76718 15.13702      127.3  1.360035       13.76718 0.000000       0.000000 7.154138 3.232272 ?        ?        ?              ?        0.02 
1 1 1 -13 13 1  o 195.2944 2.258679  5334.002       123.2410 53.71225      -173.6 5316.015       174.2878 5351.990       174.2904 194.8535 3.201459 195.5132 3.190705 -0.6596985     4.519949 0.33 
1 1 1 -13 13 2  o 133.0847 1.728914  2475.849       64.28542 63.23346      102.5  2445.525       90.85121 2506.256       90.97553 132.2225 2.459317 133.8562 2.432626 -1.633652      3.459178 0.27 
1 1 1 -13 13 3  o 69.60517 1.852663  677.7977       35.99668 32.55098      44.2   659.6173       48.40367 700.2943       53.84377 68.62074 2.529040 70.69195 2.731320 -2.071205      3.722385 0.08 
1 1 1 -13 13 4  o 44.49490 1.320023  276.9189       16.39164 75.89471      -147.3 305.3244       24.43885 253.6906       22.09978 46.69489 1.877097 42.55771 1.863171 4.137177       2.644787 0.12 
1 1 1 -13 13 5  o 146.2337 1.818200  2989.554       74.28480 23.99594      -90.8  3088.917       108.4900 2901.851       101.9261 148.5837 2.613411 144.0211 2.533077 4.562561       3.639560 0.12 
1 1 1 -13 13 6  o 37.58144 1.346159  197.6391       14.11167 54.00742      116.1  183.1530       20.76316 210.0751       19.23784 36.13166 2.065418 38.72328 1.782956 -2.591625      2.728531 0.07 
1 1 1 -13 13 7  o 103.8530 1.490235  1507.526       43.23989 56.84873      44.6   1562.748       63.47700 1459.718       59.06226 105.7057 2.149349 102.1662 2.069150 3.539520       2.983469 0.22 
1 1 1 -13 13 8  o 50.01768 1.697304  350.1591       23.68451 81.43707      -121.2 0.000000       0.000000 350.1591       23.68451 ?        ?        50.01768 1.697304 ?              ?        0.16 
1 1 1 -13 13 9  o 107.2696 1.733707  1608.847       51.95932 77.37477      76.9   1677.116       96.85099 1581.257       61.56985 109.3639 3.173062 106.3259 2.072613 3.037987       3.789993 0.32 
1 1 1 -13 13 10 o 110.5565 1.539706  1708.711       47.55901 66.33176      -95.4  1996.289       75.87486 1522.606       61.03777 119.4465 2.273598 104.3297 2.094015 15.11673       3.090978 0.29 
1 1 1 -13 13 11 o 203.2743 2.068658  5780.438       117.4849 6.943164      -123.8 5954.771       192.7060 5677.310       148.2152 206.0811 3.346928 201.3643 2.634508 4.716812       4.259408 0.06 
1 1 1 -13 13 12 o 102.9787 1.323298  1482.338       38.07288 41.10086      98.2   1489.291       62.65318 1478.267       47.93959 103.1652 2.173697 102.8182 1.668835 0.3469772      2.740433 0.18 
1 1 1 -13 13 13 o 93.01980 1.419685  1209.692       36.89591 80.07488      -108.9 1522.811       92.68478 1150.729       40.22006 104.1520 3.188909 90.71557 1.586902 13.43639       3.561937 0.32 
1 1 1 -13 13 14 o 92.99351 1.690914  1209.519       43.93242 7.629225      -110.5 1216.748       56.19744 1198.158       70.45073 93.23552 2.157369 92.42573 2.731231 0.8097916      3.480498 0.03 
1 1 1 -13 13 15 o 60.56816 1.336214  512.8983       22.61160 17.86611      19.6   503.6079       35.66511 519.1424       29.23908 59.94080 2.133060 60.89488 1.720313 -0.9540787     2.740333 0.05 
1 1 1 -13 13 16 o 106.5020 1.711156  1586.896       50.91646 13.03150      -64.0  0.000000       0.000000 1586.896       50.91646 ?        ?        106.5020 1.711156 ?              ?        0.06 
1 1 1 -13 13 17 o 46.61954 1.186401  304.0513       15.44036 20.52783      90.1   337.7365       30.66287 292.6084       17.87152 49.04837 2.243515 45.72001 1.400738 3.328354       2.644887 0.04 
1 1 1 -13 13 18 o 44.70412 1.438414  279.8363       17.94224 18.00894      97.7   0.000000       0.000000 279.8363       17.94224 ?        ?        44.70412 1.438414 ?              ?        0.04 
1 1 1 -13 13 19 o 42.52284 1.202829  253.0694       14.27579 15.88530      -150.3 252.1715       18.99243 254.2356       21.64462 42.41621 1.605545 42.56914 1.824116 -0.1529350     2.430056 0.03 
1 1 1 -13 13 20 o 62.79108 1.153629  551.4271       20.23833 24.17322      138.4  566.8300       29.90663 538.4142       27.48866 63.59752 1.684609 61.99291 1.588396 1.604610       2.315363 0.08 
1 1 1 -13 13 21 o 36.71681 1.234024  188.8303       12.64101 20.23019      116.0  166.0020       16.47683 221.4906       19.70821 34.37750 1.720963 39.71511 1.780682 -5.337612      2.476398 0.04 
1 1 1 -13 13 22 o 19.04381 1.699557  51.24845       8.947819 36.04104      -82.9  61.67263       11.19671 32.82585       14.88486 20.87261 1.942297 14.91363 3.611222 5.958977       4.100420 0.04 
1 1 1 -13 13 23 o 20.68963 1.391982  60.25656       7.999490 12.83756      88.2   69.04386       9.149081 31.73266       16.48368 22.14215 1.487559 14.63698 3.942964 7.505166       4.214237 0.02 
1 1 1 -13 13 24 f 30.97779 1.197647  134.6811       10.34597 2.279963      -53.1  136.8803       12.02793 128.4256       20.28536 31.20603 1.382999 30.02757 2.438955 1.178465       2.803781 0.01 
1 1 1 -13 13 25 o 44.11494 1.235722  273.2897       15.21561 16.83332      28.4   284.3335       16.85868 224.7740       35.33508 44.97702 1.343102 39.39225 3.239179 5.584774       3.506594 0.06 
1 1 1 -13 13 26 o 20.30909 1.437112  58.34781       8.101734 5.305127      50.2   58.90355       9.142406 56.31511       17.48481 20.37197 1.619585 19.43392 3.340636 0.9380474      3.712533 0.01 
1 1 1 -13 13 27 o 11.45563 2.114716  19.28807       6.519054 9.947235      -159.0 18.91095       7.083814 21.37428       16.66114 11.29298 2.322742 12.13663 4.119334 -0.8436508     4.729064 0.01 
1 1 1 -13 13 28 o 20.86997 1.500268  62.04023       8.689487 10.76213      -165.4 68.86660       9.811925 37.21967       18.70961 21.96237 1.610250 15.19083 4.244945 6.771544       4.540095 0.03 
1 1 1 -13 13 29 o 18.29337 1.646782  48.21509       8.326677 15.50647      6.2    53.81796       9.465976 29.05156       17.50645 19.28820 1.776504 13.29467 4.206967 5.993536       4.566677 0.04 
1 1 1 -13 13 30 o 22.10145 3.513580  78.68736       20.97068 7.705296      158.3  0.000000       0.000000 78.68736       20.97068 ?        ?        22.10145 3.513580 ?              ?        0.02 
1 1 1 -13 13 31 f 4.483932 2.032549  -2.507548      5.497610 15.62466      89.0   -3.501457      5.828167 5.516253       16.55955 4.465972 2.050350 8.754729 3.761650 -4.288757      4.284151 0.01 
1 1 1 -13 13 32 o 15.62203 2.020525  37.03045       8.612508 12.82762      -104.3 46.15627       10.02847 11.38505       16.81139 17.40655 2.104801 9.342816 3.890110 8.063737       4.423024 0.03 
1 1 1 -13 13 33 o 13.58006 3.336830  32.88052       12.56820 5.834612      -109.4 24.62308       14.04063 66.17180       28.19222 11.36837 3.780904 16.31885 5.354682 -4.950479      6.554987 0.01 
1 1 1 -13 13 34 o 6.348170 2.960425  -5.019423      12.87528 21.78066      59.8   -5.019423      12.87528 0.000000       0.000000 6.348170 2.960425 ?        ?        ?              ?        0.02 
1 1 1 -13 13 35 f 11.14944 3.906090  26.46640       15.02360 9.475200      -160.2 26.46640       15.02360 0.000000       0.000000 11.14944 3.906090 ?        ?        ?              ?        0.02 
1 1 1 -13 14 1  o 19.74304 2.060798  55.10038       11.20019 84.22598      75.4   42.12843       17.39964 64.27818       14.63549 17.00528 3.762024 21.28752 2.508904 -4.282244      4.521883 0.06 
1 1 1 -13 14 2  o 61.44060 1.331743  527.5760       22.86055 33.27649      122.5  536.0256       33.19257 519.9513       31.53079 61.88600 1.922049 60.95420 1.853640 0.9318008      2.670254 0.07 
1 1 1 -13 14 3  f 173.0121 2.054651  4186.024       99.31738 70.87276      5.3    4125.301       139.2998 4248.806       141.6415 171.6604 2.904487 174.2103 2.910085 -2.549973      4.111526 0.40 
1 1 1 -13 14 4  o 101.4396 1.742364  1438.599       49.38072 92.97750      132.5  1452.051       60.83643 1412.620       84.54454 101.8925 2.137031 100.3952 3.017554 1.497292       3.697639 0.33 
1 1 1 -13 14 5  o 79.22044 1.361163  877.1446       30.12716 30.22176      -172.7 928.9332       44.53466 833.4464       40.90842 81.50404 1.955727 77.20386 1.896544 4.300186       2.724288 0.09 
1 1 1 -13 14 6  o 132.9997 1.710682  2473.065       63.56687 72.62498      -163.0 2498.946       91.49829 2448.919       88.37718 133.6366 2.450624 132.2975 2.390989 1.339111       3.423797 0.35 
1 1 1 -13 14 7  o 148.7901 1.836876  3095.659       76.35979 41.53343      -167.6 3090.688       108.7211 3100.499       107.2716 148.5957 2.618765 148.8358 2.579684 -0.2400513     3.675963 0.24 
1 1 1 -13 14 8  o 34.39160 1.282620  165.5408       12.30268 54.32013      -164.9 197.8522       20.93470 148.4950       15.20537 37.55798 2.002285 32.54659 1.677834 5.011398       2.612331 0.08 
1 1 1 -13 14 9  o 36.47716 1.153840  186.1408       11.74440 12.53181      -16.1  151.1010       22.07620 199.9722       13.87000 32.76817 2.428620 37.80175 1.315273 -5.033588      2.761908 0.02 
1 1 1 -13 14 10 o 54.87751 1.118208  420.8762       17.14462 21.56875      166.5  488.9030       32.30729 394.2090       20.22781 59.08807 1.959707 53.08748 1.364917 6.000595       2.388190 0.05 
1 1 1 -13 14 11 o 116.6890 1.564045  1903.839       50.99058 37.84650      -50.7  1968.921       108.9443 1885.583       57.70085 118.4387 3.295508 116.1128 1.778653 2.325890       3.744860 0.19 
1 1 1 -13 14 12 o 72.91967 1.302036  743.2975       26.52642 44.04992      11.3   959.0614       67.89345 704.4272       28.81693 82.66357 2.944402 70.98157 1.453086 11.68200       3.283437 0.14 
1 1 1 -13 14 13 o 37.82346 1.226186  200.1876       12.94059 29.30224      -169.0 169.1723       25.95605 210.4468       14.92818 34.64132 2.703232 38.77306 1.380255 -4.131737      3.035221 0.05 
1 1 1 -13 14 14 o 79.18102 1.226044  876.4498       27.12300 53.73774      146.6  867.6268       47.30027 880.7722       33.10670 78.69480 2.153353 79.36260 1.493101 -0.6678009     2.620358 0.19 
1 1 1 -13 14 15 o 69.85455 2.471719  684.6346       48.16367 77.21670      45.2   0.000000       0.000000 684.6346       48.16367 ?        ?        69.85455 2.471719 ?              ?        0.24 
1 1 1 -13 14 16 o 58.03148 1.200494  470.8275       19.46410 21.98296      -145.9 512.3097       38.26534 456.3482       22.60726 60.42833 2.270530 57.12307 1.416530 3.305264       2.676165 0.06 
1 1 1 -13 14 17 o 68.61647 1.465095  658.6080       28.08698 65.06443      73.2   749.5651       53.03186 623.1476       33.11237 73.04899 2.602594 66.69875 1.778482 6.350243       3.152220 0.21 
1 1 1 -13 14 18 o 41.37914 1.196200  239.6379       13.81465 35.55053      92.8   215.3781       18.24697 272.2178       21.14571 39.19046 1.670309 44.06296 1.720971 -4.872501      2.398265 0.07 
1 1 1 -13 14 19 f 24.52290 1.342694  84.38781       9.164305 31.96795      -78.8  108.6923       12.72410 58.19114       13.21013 27.81380 1.644747 20.22342 2.383727 7.590387       2.896091 0.04 
1 1 1 -13 14 20 o 51.85904 1.144638  376.1680       16.58455 36.92303      -24.4  362.0153       23.56732 390.0519       23.34248 50.81139 1.662353 52.75298 1.585559 -1.941586      2.297263 0.10 
1 1 1 -13 14 21 o 103.2021 1.821477  1493.710       52.51981 24.61524      -98.9  0.000000       0.000000 1493.710       52.51981 ?        ?        103.2021 1.821477 ?              ?        0.15 
1 1 1 -13 14 22 o 35.85125 1.280417  180.2168       12.80468 19.53250      -176.8 203.1466       17.06050 150.6374       19.37697 38.02740 1.609412 32.65918 2.135295 5.368225       2.673891 0.04 
1 1 1 -13 14 23 o 21.48314 1.320276  64.93518       7.886246 33.33637      73.6   61.56399       8.914734 77.06877       16.91266 20.88861 1.538315 23.18224 2.659325 -2.293625      3.072201 0.05 
1 1 1 -13 14 24 o 12.36882 1.908922  22.06619       6.384651 6.651385      -118.3 23.70202       7.043569 14.52977       15.11838 12.80306 2.037297 10.80633 3.904314 1.996736       4.403890 0.01 
1 1 1 -13 14 25 o 14.10301 1.713220  28.45886       6.612202 21.85117      24.4   27.72881       7.321908 31.68649       15.39541 13.87154 1.942414 14.45218 3.772955 -0.5806351     4.243602 0.03 
1 1 1 -13 14 26 o 16.34815 1.817182  38.31131       8.159913 6.685003      93.8   38.31131       8.159913 0.000000       0.000000 16.34815 1.817182 ?        ?        ?              ?        0.01 
1 1 1 -13 14 27 o 32.73302 1.246999  151.2068       11.38330 18.56669      -133.8 161.8333       13.28977 121.9336       22.05763 33.81826 1.409641 28.80724 2.774898 5.011021       3.112418 0.07 
1 1 1 -13 14 28 o 20.83210 1.486187  61.92825       8.593208 12.37092      -16.4  59.58439       9.641703 70.98080       18.94847 20.36260 1.710564 21.51755 3.253358 -1.154942      3.675645 0.03 
1 1 1 -13 14 29 o 13.04291 2.477587  25.91334       8.698445 9.247144      119.3  30.93746       10.00620 10.37267       17.59842 14.21948 2.615021 9.892434 4.034905 4.327049       4.808201 0.02 
1 1 1 -13 14 30 o 14.60706 2.020400  31.81308       8.024846 24.59167      35.3   34.19032       8.979036 22.37761       17.88854 15.06857 2.197439 11.63265 4.240613 3.435919       4.776143 0.05 
1 1 1 -13 14 31 f 9.440051 3.273559  14.28360       10.53715 12.87055      -171.5 12.37694       13.34538 17.44011       17.17109 9.259464 3.598249 10.44608 4.075249 -1.186614      5.436455 0.02 
1 1 1 -13 14 32 o 6.212331 2.833907  -3.217044      10.90010 15.84443      -100.8 -9.567780      12.35739 19.04564       23.13681 5.936077 2.809119 10.64962 4.506681 -4.713539      5.310493 0.01 
1 1 1 -13 14 33 o 19.00152 2.624658  58.97287       13.56215 11.42409      90.2   76.86734       15.91121 11.43349       25.93406 21.64194 2.689299 9.673259 4.396572 11.96868       5.153850 0.04 
1 1 1 -13 14 34 o 9.418302 3.664540  16.69112       13.85511 5.222241      -21.3  16.69112       13.85511 0.000000       0.000000 9.418302 3.664540 ?        ?        ?              ?        0.01 
1 1 1 -13 15 1  o 121.5301 1.925253  2065.344       65.37060 101.1775      44.7   2062.498       117.7790 2066.611       78.58631 121.2565 3.480177 121.5397 2.314291 -0.2831726     4.179423 0.39 
1 1 1 -13 15 2  f 103.7914 1.518515  1505.847       44.03432 43.35177      -63.3  1591.644       64.92905 1432.778       59.91999 106.6712 2.178619 101.2113 2.119006 5.459908       3.039172 0.16 
1 1 1 -13 15 3  o 77.47880 1.370752  839.0266       29.67238 21.87797      -40.2  808.2074       42.03603 869.6329       41.89053 75.99493 1.981513 78.86007 1.901288 -2.865143      2.746141 0.06 
1 1 1 -13 15 4  o 146.7375 1.838939  3010.820       75.39095 49.22107      178.8  2962.891       106.1001 3059.698       107.1454 145.4932 2.610130 147.8527 2.593782 -2.359558      3.679740 0.27 
1 1 1 -13 15 5  o 303.9400 3.291688  12946.32       279.5229 29.50408      51.0   13380.17       408.2513 12563.44       383.5171 308.4636 4.737103 298.9606 4.591556 9.502991       6.597161 0.33 
1 1 1 -13 15 6  o 101.8831 2.137651  1452.086       60.84851 41.83848      110.3  1452.086       60.84851 0.000000       0.000000 101.8831 2.137651 ?        ?        ?              ?        0.17 
1 1 1 -13 15 7  o 76.01062 1.183103  807.4648       25.12508 89.71593      8.1    801.3696       41.82675 810.9058       31.42682 75.66690 1.980208 76.16289 1.476883 -0.4959869     2.470305 0.27 
1 1 1 -13 15 8  o 56.23709 1.369933  442.0802       21.52449 53.56001      166.0  0.000000       0.000000 442.0802       21.52449 ?        ?        56.23709 1.369933 ?              ?        0.12 
1 1 1 -13 15 9  o 66.66576 1.143324  621.1403       21.29527 73.27712      -86.1  694.0660       38.22742 588.3268       25.64253 70.41275 1.945042 64.87292 1.414773 5.539833       2.405155 0.20 
1 1 1 -13 15 10 o 91.18790 1.259627  1162.300       32.09149 41.28448      -47.9  1141.846       53.21002 1173.993       40.23213 90.33275 2.108324 91.63000 1.571537 -1.297256      2.629593 0.16 
1 1 1 -13 15 11 o 29.93181 1.332728  125.4926       11.11718 49.66843      151.2  81.02942       31.08591 132.0133       11.90450 23.54378 4.886005 30.69751 1.391644 -7.153727      5.080327 0.07 
1 1 1 -13 15 12 o 15.48273 1.867363  34.02280       7.914750 26.71727      137.7  46.04335       27.67174 32.95179       8.259822 17.87991 5.217408 15.21670 1.990527 2.663209       5.584223 0.02 
1 1 1 -13 15 13 o 37.22090 1.243976  193.8896       12.91812 38.70198      74.7   148.5338       27.15189 207.1603       14.68688 32.39775 3.035009 38.46781 1.368718 -6.070065      3.329364 0.07 
1 1 1 -13 15 14 o 24.66446 1.413047  85.34689       9.696561 84.17349      -36.5  115.1978       25.57371 80.33488       10.47902 28.45341 3.276746 23.91365 1.577233 4.539764       3.636581 0.09 
1 1 1 -13 15 15 o 62.74039 1.212939  550.3477       21.26166 29.96405      142.2  577.3727       41.82511 540.9304       24.68977 64.14777 2.337607 62.19165 1.420935 1.956127       2.735592 0.09 
1 1 1 -13 15 16 o 34.91036 2.057993  171.2925       19.98380 54.47511      154.0  187.8974       31.09951 159.6144       26.08096 36.43822 3.083748 33.60426 2.803428 2.833958       4.167578 0.09 
1 1 1 -13 15 17 o 18.23957 2.621373  47.64298       12.97513 34.17485      93.3   80.72387       24.25094 34.37496       15.35830 23.62859 3.802505 15.31111 3.643306 8.317488       5.266187 0.03 
1 1 1 -13 15 18 o 24.68870 1.218566  85.45988       8.379418 59.37833      -107.7 70.51871       11.73262 101.0158       11.97156 22.35510 1.896362 26.81458 1.605322 -4.459484      2.484602 0.07 
1 1 1 -13 15 19 o 82.26772 1.203385  946.7538       27.65953 24.84803      117.4  971.9279       43.02934 929.0273       36.10769 83.27640 1.849405 81.45260 1.586660 1.823799       2.436758 0.10 
1 1 1 -13 15 20 o 29.31005 2.033744  121.1402       16.55091 13.34410      140.4  0.000000       0.000000 121.1402       16.55091 ?        ?        29.31005 2.033744 ?              ?        0.02 
1 1 1 -13 15 21 f 51.64178 1.191226  373.2827       17.18723 20.12196      52.1   382.9998       24.03427 363.1126       24.58803 52.23691 1.648872 50.84849 1.733286 1.388420       2.392292 0.06 
1 1 1 -13 15 22 o 26.13180 1.391368  95.99432       10.12171 19.62650      158.3  94.33235       12.69127 98.89893       16.77791 25.85406 1.767608 26.38527 2.298894 -0.5312138     2.899888 0.03 
1 1 1 -13 15 23 o 9.019489 2.702645  11.69553       7.345044 13.19928      -147.5 8.833187       8.479265 20.29927       14.70082 8.351476 2.933839 11.96571 3.862514 -3.614236      4.850404 0.01 
1 1 1 -13 15 24 o 43.12683 1.118330  261.0002       13.46362 39.82341      -19.4  278.1419       16.21225 222.9064       24.16824 44.48532 1.305828 39.59425 2.193321 4.891068       2.552615 0.16 
1 1 1 -13 15 25 o 18.20410 1.435220  46.94645       7.240585 11.75269      -93.8  46.34768       8.103016 49.31868       16.12852 18.05175 1.623974 18.15988 3.300388 -0.1081333     3.678294 0.02 
1 1 1 -13 15 26 o 13.39080 1.826149  25.90968       6.654253 9.051699      -149.8 29.91187       7.253055 4.629716       16.72467 14.39975 1.845180 9.287546 3.874590 5.112204       4.291520 0.01 
1 1 1 -13 15 27 o 7.439435 2.389076  7.892134       5.629097 17.17313      38.8   7.892134       5.629097 0.000000       0.000000 7.439435 2.389076 ?        ?        ?              ?        0.01 
1 1 1 -13 15 28 o 16.34793 2.092820  39.32459       9.339905 16.13934      -174.4 37.65968       11.10692 43.34446       17.25850 15.77926 2.610601 16.30358 3.850703 -0.5243206     4.652220 0.03 
1 1 1 -13 15 29 o 26.55456 1.432743  101.0268       10.59027 12.97440      90.6   110.6741       12.30891 73.53416       20.77899 27.71453 1.596404 21.26245 3.627918 6.452078       3.963622 0.05 
1 1 1 -13 15 30 o 13.89471 2.075761  29.11832       7.811508 14.77841      -37.1  30.66611       8.749057 23.03539       17.34449 14.15803 2.289948 11.56576 4.181459 2.592271       4.767438 0.03 
1 1 1 -13 15 31 o 12.38151 3.378926  26.69841       12.01220 2.943775      131.4  42.89281       14.07626 -16.69668      23.04226 15.88865 3.279710 7.723349 3.704712 8.165297       4.947867 0.01 
1 1 1 -13 15 32 o 6.394770 2.895783  -1.796533      11.12491 1.952323      93.0   1.192723       12.70262 -11.63783      23.04824 7.141251 3.174373 7.833004 3.743269 -0.6917539     4.908025 0.00 
1 1 1 -13 15 33 o 21.47765 2.853184  77.84440       16.69781 3.419707      89.1   77.84440       16.69781 0.000000       0.000000 21.47765 2.853184 ?        ?        ?              ?        0.01 
1 1 1 -13 16 1  o 157.5456 1.936229  3471.343       85.22633 62.19167      -62.8  3477.940       121.2657 3464.904       119.8041 157.6017 2.754013 157.3099 2.725869 0.2918854      3.874913 0.35 
1 1 1 -13 16 2  o 55.81012 1.592718  435.8169       24.80952 90.30324      55.9   509.3223       52.09483 414.2555       28.21455 60.21147 3.107249 54.39466 1.859280 5.816807       3.621039 0.18 
1 1 1 -13 16 3  o 97.89670 1.482324  1339.741       40.54358 43.08892      -67.5  1365.053       58.59169 1316.487       56.16012 98.78085 2.123012 97.01099 2.072031 1.769852       2.966563 0.16 
1 1 1 -13 16 4  o 128.2144 1.686957  2298.567       60.42987 60.00227      -106.9 2291.124       85.84274 2305.878       85.08382 127.9459 2.401410 128.3601 2.372499 -0.4141769     3.375726 0.29 
1 1 1 -13 16 5  o 51.75088 1.508980  374.7276       21.79456 150.2324      81.7   408.1381       28.36361 326.5621       34.05553 53.98737 1.883320 48.23141 2.536155 5.755966       3.158951 0.30 
1 1 1 -13 16 6  o 58.37555 1.310754  476.3232       21.37780 57.96901      108.4  456.5432       31.18083 493.8679       29.36625 57.09629 1.957545 59.39997 1.771483 -2.303677      2.640101 0.14 
1 1 1 -13 16 7  o 77.95326 1.596035  849.6671       34.76061 52.96076      4.5    801.6829       42.29643 949.5128       61.01260 75.67379 2.002300 82.29677 2.657024 -6.622978      3.327008 0.17 
1 1 1 -13 16 8  o 101.0313 1.315774  1426.846       37.14052 65.19921      83.6   1411.273       60.77579 1436.129       46.92138 100.4222 2.166157 101.3400 1.657216 -0.9177399     2.727380 0.28 
1 1 1 -13 16 9  o 58.42007 1.233107  477.0535       20.12676 45.12696      -178.5 484.3050       44.88108 475.2281       22.51794 58.72906 2.742842 58.30367 1.382363 0.4253845      3.071499 0.12 
1 1 1 -13 16 10 o 45.75586 1.136387  292.6249       14.52727 40.91128      152.0  329.9779       28.51668 279.5336       16.88212 48.51059 2.109068 44.69510 1.353496 3.815487       2.506016 0.09 
1 1 1 -13 16 11 o 139.1300 1.585231  2707.163       61.62037 33.16056      -64.4  3209.093       114.4234 2502.136       73.13064 151.3159 2.706571 133.7181 1.957485 17.59779       3.340251 0.21 
1 1 1 -13 16 12 o 89.67026 1.283979  1124.149       32.16750 14.53849      74.2   1073.449       54.65974 1151.012       39.78693 87.52552 2.237063 90.71744 1.569780 -3.191917      2.732885 0.06 
1 1 1 -13 16 13 o 56.40845 1.255378  444.8654       19.78469 24.09484      -160.4 523.6452       49.51729 429.8997       21.58226 61.02048 2.912905 55.42866 1.394752 5.591820       3.229605 0.06 
1 1 1 -13 16 14 o 118.0579 1.808651  1950.695       59.65688 45.66946      6.0    0.000000       0.000000 1950.695       59.65688 ?        ?        118.0579 1.808651 ?              ?        0.25 
1 1 1 -13 16 15 o 81.50880 1.973642  930.3932       44.94523 37.85567      -42.7  937.0996       66.28719 924.6864       61.14772 81.63233 2.911069 81.12645 2.701551 0.5058823      3.971486 0.15 
1 1 1 -13 16 16 o 62.26423 1.227013  542.1596       21.34512 34.73172      -140.9 549.5263       41.76120 539.5544       24.83413 62.54588 2.394232 62.10236 1.431298 0.4435196      2.789437 0.11 
1 1 1 -13 16 17 o 46.13536 1.274948  297.9611       16.41802 40.51872      -92.9  322.1698       38.30209 292.5118       18.17212 47.77503 2.882944 45.69922 1.425007 2.075809       3.215900 0.09 
1 1 1 -13 16 18 o 30.56499 1.475785  131.0755       12.56530 53.27627      66.5   152.3678       15.27700 86.54852       22.09215 32.94138 1.665316 24.55180 3.304476 8.389580       3.700384 0.08 
1 1 1 -13 16 19 o 17.46537 3.222484  44.42310       15.14542 34.75238      21.1   0.000000       0.000000 44.42310       15.14542 ?        ?        17.46537 3.222484 ?              ?        0.03 
1 1 1 -13 16 20 o 28.63372 2.041867  115.7438       16.22769 45.96388      -150.7 0.000000       0.000000 115.7438       16.22769 ?        ?        28.63372 2.041867 ?              ?        0.08 
1 1 1 -13 16 21 o 42.54985 1.227745  253.7700       14.58017 9.842184      36.2   273.9594       20.06575 231.1875       21.22173 44.15599 1.629297 40.51738 1.879809 3.638615       2.487628 0.03 
1 1 1 -13 16 22 o 37.82764 1.274888  200.8397       13.45461 16.39191      28.7   210.9013       17.83033 187.5344       20.50398 38.70346 1.652721 36.41994 2.023010 2.283524       2.612289 0.05 
1 1 1 -13 16 23 o 13.89755 1.667450  27.57667       6.345305 32.87595      -122.1 30.75110       7.010324 13.18626       14.92593 14.67229 1.744228 10.49770 3.865949 4.174588       4.241214 0.04 
1 1 1 -13 16 24 o 29.84577 1.411965  125.6094       11.74045 26.57356      -15.6  126.4243       14.61511 124.1267       19.71320 29.86606 1.759305 29.40470 2.420975 0.4613667      2.992704 0.08 
1 1 1 -13 16 25 o 26.84064 1.255904  101.5833       9.391916 18.19799      -157.8 115.8472       10.90973 60.75156       18.45836 28.64307 1.367223 20.09040 3.410276 8.552670       3.674137 0.05 
1 1 1 -13 16 26 o 7.402662 2.360043  7.804830       5.500644 21.91012      55.9   9.670777       5.877024 -5.379160      15.62180 8.113639 2.414271 7.702125 3.464730 0.4115143      4.222920 0.02 
1 1 1 -13 16 27 o 21.92814 1.905343  69.55767       11.55733 5.267351      177.2  86.60580       14.83725 43.25415       18.42985 24.35021 2.204790 16.27788 4.064912 8.072327       4.624350 0.02 
1 1 1 -13 16 28 f 9.982480 2.484048  15.34897       6.900132 14.43960      -151.3 15.34897       6.900132 0.000000       0.000000 9.982480 2.484048 ?        ?        ?              ?        0.02 
1 1 1 -13 16 29 o 7.771122 2.615518  8.879902       6.716476 20.32995      -10.8  11.90327       7.378983 -5.725200      16.21823 8.770337 2.725041 7.493785 3.432937 1.276552       4.383025 0.02 
1 1 1 -13 16 30 o 17.12076 2.495197  45.66836       11.58463 5.343204      -68.0  39.59105       14.62716 55.89527       18.97477 15.16872 3.519595 17.70864 3.937066 -2.539921      5.280913 0.01 
1 1 1 -13 16 31 o 8.192163 3.279727  8.901566       11.38773 6.874743      58.1   15.08208       13.34658 -7.640790      21.83517 9.555723 3.627540 8.030380 3.780009 1.525343       5.239038 0.01 
1 1 1 -13 16 32 o 12.44372 3.725802  29.92054       13.96314 8.154290      174.6  29.92054       13.96314 0.000000       0.000000 12.44372 3.725802 ?        ?        ?              ?        0.02 
1 1 1 -13 17 1  f 95.58440 1.492066  1277.288       39.84610 56.72844      -15.2  1258.057       56.34225 1296.531       56.35955 94.82453 2.126683 96.26577 2.095486 -1.441238      2.985606 0.20 
1 1 1 -13 17 2  o 90.10867 1.450280  1135.099       36.51146 61.19269      121.7  1215.592       54.18487 1068.156       49.41426 93.21259 2.080620 87.38072 2.024071 5.831863       2.902730 0.22 
1 1 1 -13 17 3  o 55.92092 1.934552  437.9480       30.17943 48.64202      30.7   397.7947       48.62521 463.1071       38.49002 53.16039 3.290000 57.46849 2.402517 -4.308098      4.073842 0.11 
1 1 1 -13 17 4  o 81.76376 2.053540  935.9169       46.87389 55.60958      -19.8  935.9169       46.87389 0.000000       0.000000 81.76376 2.053540 ?        ?        ?              ?        0.19 
1 1 1 -13 17 5  o 205.4078 2.350801  5906.195       134.9099 81.46655      107.4  6155.904       199.0106 5693.863       183.5130 209.4702 3.400502 201.4909 3.259872 7.979370       4.710646 0.58 
1 1 1 -13 17 6  o 116.2256 1.417044  1888.520       46.01466 39.21192      -118.6 1978.596       77.16309 1838.811       57.32204 118.8874 2.323073 114.6594 1.789374 4.228012       2.932324 0.20 
1 1 1 -13 17 7  o 174.0148 1.838592  4235.899       89.38863 84.67251      -109.5 4329.227       145.9975 4179.935       113.0564 175.7278 2.973678 172.7881 2.341911 2.939758       3.785143 0.55 
1 1 1 -13 17 8  o 88.84364 1.994905  1104.491       49.51757 97.93998      47.1   1083.002       71.18875 1124.634       68.92304 87.84521 2.904558 89.53964 2.758396 -1.694435      4.005646 0.36 
1 1 1 -13 17 9  o 90.72104 1.269712  1150.555       32.18281 50.49707      -151.4 1175.521       54.96694 1137.533       39.69870 91.63911 2.146890 90.18877 1.575480 1.450348       2.662945 0.20 
1 1 1 -13 17 10 o 57.12582 1.165128  456.1669       18.59589 74.06504      175.9  471.9731       35.32223 450.1061       21.87244 58.01975 2.182914 56.73775 1.379794 1.282005       2.582430 0.19 
1 1 1 -13 17 11 o 29.84698 1.347566  124.8133       11.20829 40.98649      87.4   49.94797       25.86847 142.1162       12.43626 18.47477 4.922996 31.84917 1.401021 -13.37440      5.118472 0.05 
1 1 1 -13 17 12 o 36.59703 1.251225  187.4775       12.77476 12.63663      -82.2  235.0834       30.51368 177.3602       14.06688 40.85459 2.688207 35.58414 1.417753 5.270451       3.039158 0.02 
1 1 1 -13 17 13 o 37.42316 1.285734  196.0648       13.42322 47.25625      -33.3  139.2473       30.97782 209.1992       14.89415 31.24759 3.614917 38.65155 1.381456 -7.403952      3.869889 0.08 
1 1 1 -13 17 14 o 50.65196 1.843128  359.6731       26.03981 67.70863      -115.3 412.4302       39.65747 319.6871       34.52534 54.15039 2.629132 47.66234 2.602573 6.488052       3.699422 0.17 
1 1 1 -13 17 15 o 55.82111 1.280571  435.8106       19.97160 19.89551      72.0   363.2288       45.47353 453.1568       22.23036 50.69898 3.227073 56.91464 1.398014 -6.215656      3.516880 0.06 
1 1 1 -13 17 16 o 51.37866 1.286424  369.5010       18.45169 8.940136      -81.1  342.4128       43.31015 375.5080       20.39523 49.20460 3.167277 51.78442 1.410989 -2.579819      3.467353 0.02 
1 1 1 -13 17 17 o 143.9556 1.801534  2903.786       72.45727 68.75717      -7.6   3160.587       157.7070 2835.075       81.57696 149.3664 3.782131 142.1774 2.053649 7.189056       4.303719 0.46 
1 1 1 -13 17 18 o 64.97142 1.236772  590.6738       22.45034 35.53051      113.8  551.1452       40.07573 608.7521       27.10219 62.59148 2.295577 65.93547 1.471209 -3.343994      2.726560 0.13 
1 1 1 -13 17 19 o 61.52644 1.464498  530.2982       25.17452 27.30432      13.6   543.7162       30.41555 501.1105       44.85906 62.23834 1.750889 59.54976 2.703294 2.688580       3.220778 0.11 
1 1 1 -13 17 20 o 45.91853 1.367543  295.7046       17.52490 20.30055      0.9    336.5121       22.55746 233.5735       27.83395 48.94450 1.651955 40.61765 2.464322 8.326851       2.966789 0.06 
1 1 1 -13 17 21 o 6.296963 2.394179  3.957065       5.819337 22.46070      -100.0 3.110667       6.501341 7.368213       13.05166 6.302695 2.492801 9.076843 3.549501 -2.774148      4.337397 0.01 
1 1 1 -13 17 22 o 20.67505 1.622166  60.50550       9.295297 12.27818      104.9  55.71327       11.27074 70.69726       16.43645 19.74986 2.073455 22.11816 2.716797 -2.368301      3.417631 0.02 
1 1 1 -13 17 23 f 28.39706 1.217006  113.4247       9.633158 26.42011      167.5  124.0880       11.29742 85.01768       18.43939 29.67849 1.366134 24.20682 2.776658 5.471666       3.094536 0.07 
1 1 1 -13 17 24 o 13.26985 1.773917  25.35241       6.412138 14.24252      -131.3 28.40951       7.107895 11.99015       14.86026 14.04112 1.857387 10.15741 3.834115 3.883708       4.260320 0.02 
1 1 1 -13 17 25 o 30.24898 1.456821  129.5909       12.27578 14.48742      -19.3  148.3738       15.73446 100.3741       19.62399 32.27586 1.751432 26.15612 2.725290 6.119743       3.239555 0.05 
1 1 1 -13 17 26 o 40.85405 1.354820  236.4555       15.44282 13.50441      -40.2  267.2567       19.87750 189.5598       24.52701 43.29401 1.646324 36.00043 2.453176 7.293587       2.954395 0.07 
1 1 1 -13 17 27 o 36.98458 1.254031  194.1160       12.93931 3.513223      144.9  231.6328       15.69748 114.5912       22.85434 40.33047 1.395212 27.35359 3.041888 12.97688       3.346595 0.02 
1 1 1 -13 17 28 o 14.20649 1.966758  29.93576       7.597210 2.328127      173.2  28.85539       8.518666 34.13483       16.79428 13.80683 2.288435 14.07245 4.052332 -0.2656212     4.653851 0.01 
1 1 1 -13 17 29 o 9.834634 2.609779  15.38842       7.288750 8.257725      -1.5   15.32170       7.614690 16.11804       25.18216 9.789476 2.697783 10.97498 4.675205 -1.185500      5.397738 0.01 
1 1 1 -13 17 30 o 9.276645 3.388442  13.90362       11.42961 2.304276      -165.5 15.86712       13.36213 8.549816       22.06437 9.782586 3.647556 9.533874 4.213537 0.2487125      5.573020 0.00 
1 1 1 -13 17 31 o 8.577846 3.350114  11.30568       11.61444 2.103188      -58.4  22.78163       13.72503 -17.64008      21.79775 10.98141 3.738623 7.254841 3.510640 3.726565       5.128538 0.00 
1 1 1 -13 18 1  o 108.4618 1.570681  1644.942       47.59657 48.80695      -22.0  1607.143       66.83002 1683.851       67.80399 107.1561 2.232255 109.6854 2.212563 -2.529297      3.142992 0.19 
1 1 1 -13 18 2  o 99.15937 1.719851  1375.158       47.64698 68.03070      -82.5  1395.532       60.01891 1340.432       78.35484 99.85855 2.151256 97.75627 2.871980 2.102280       3.588338 0.25 
1 1 1 -13 18 3  o 29.13763 1.596510  119.0770       12.94715 32.71740      -164.8 92.65589       18.75389 143.1369       17.89627 25.58094 2.662936 31.92073 2.016996 -6.339796      3.340584 0.04 
1 1 1 -13 18 4  o 55.65769 1.984070  433.9857       30.80334 52.16956      121.8  433.9857       30.80334 0.000000       0.000000 55.65769 1.984070 ?        ?        ?              ?        0.12 
1 1 1 -13 18 5  o 56.71690 1.303445  449.6917       20.65457 43.53769      -63.0  477.8120       52.87740 444.6287       22.43707 58.26446 3.261312 56.37480 1.425670 1.889664       3.559310 0.10 
1 1 1 -13 18 6  o 30.91784 1.285312  133.8625       11.07848 55.52955      82.8   119.2863       21.64307 139.0376       12.89603 29.05206 2.697237 31.49934 1.469407 -2.447285      3.071522 0.07 
1 1 1 -13 18 7  o 80.48872 1.343717  905.7451       30.21717 18.42443      -35.5  1001.839       66.79238 881.0163       33.88286 84.48490 2.833688 79.37286 1.527908 5.112038       3.219362 0.06 
1 1 1 -13 18 8  o 214.1788 2.173456  6422.532       130.0583 14.28682      -142.5 6686.602       216.1631 6272.697       162.8280 218.1321 3.546917 211.5221 2.755259 6.610001       4.491333 0.13 
1 1 1 -13 18 9  o 73.46443 1.474449  754.7622       30.26340 33.56132      58.3   0.000000       0.000000 754.7622       30.26340 ?        ?        73.46443 1.474449 ?              ?        0.11 
1 1 1 -13 18 10 f 124.2907 1.955463  2162.456       67.90456 25.46393      47.4   2315.709       89.76768 1957.463       103.8210 128.5362 2.499676 118.0188 3.151462 10.51736       4.022449 0.14 
1 1 1 -13 18 11 o 69.66802 1.217517  678.6077       23.69842 19.97731      146.2  624.3622       42.52127 703.0494       28.54233 66.71500 2.284616 70.89942 1.440907 -4.184418      2.701052 0.07 
1 1 1 -13 18 12 o 127.1567 1.525660  2261.974       54.20106 37.14336      -43.3  2346.909       93.63219 2219.169       66.47025 129.3459 2.590966 125.8992 1.889703 3.446739       3.206880 0.22 
1 1 1 -13 18 13 f 125.4023 1.533366  2200.349       53.72324 30.38925      -67.3  2436.785       99.13911 2102.054       63.92241 131.7470 2.693355 122.5217 1.867366 9.225296       3.277380 0.19 
1 1 1 -13 18 14 o 21.01857 1.708432  62.25752       9.946123 26.96026      -9.1   67.93257       29.99742 61.55656       10.54249 21.42244 5.087955 20.88615 1.824963 0.5362968      5.405347 0.03 
1 1 1 -13 18 15 o 66.10785 1.306388  611.4008       24.12883 23.33272      73.6   638.0375       56.44736 605.4456       26.69013 67.25374 3.011755 65.77369 1.452405 1.480049       3.343672 0.08 
1 1 1 -13 18 16 o 44.19549 1.313696  273.5475       16.20321 48.75523      85.7   374.6871       44.19600 257.8423       17.41588 51.46611 3.087824 42.89434 1.455338 8.571762       3.413601 0.11 
1 1 1 -13 18 17 o 42.14656 1.343572  248.8925       15.80078 3.813272      94.3   249.7914       41.01120 248.7358       17.12266 41.85320 3.540400 42.12214 1.457150 -0.2689438     3.828540 0.01 
1 1 1 -13 18 18 o 12.54104 1.749341  22.47993       5.962840 50.77168      -40.0  24.18493       7.480250 19.50807       9.875709 12.95058 2.142188 11.53915 3.026406 1.411427       3.707844 0.04 
1 1 1 -13 18 19 o 36.33628 1.683291  185.6789       17.04233 36.51854      -164.8 0.000000       0.000000 185.6789       17.04233 ?        ?        36.33628 1.683291 ?              ?        0.09 
1 1 1 -13 18 20 o 40.46396 1.237000  229.6596       13.96814 26.13176      139.1  224.7253       19.25870 235.1362       20.28944 39.94888 1.729584 40.85560 1.781777 -0.9067230     2.483181 0.08 
1 1 1 -13 18 21 o 93.97541 1.756480  1243.815       46.11778 34.21491      168.1  1239.786       52.05882 1258.505       99.40945 93.71595 1.988245 93.04736 3.832156 0.6685867      4.317237 0.28 
1 1 1 -13 18 22 o 10.89879 1.998544  17.32200       5.861396 24.54812      1.1    23.49166       6.368549 -16.85230      14.98855 12.77068 1.837753 6.521179 3.088301 6.249500       3.593736 0.03 
1 1 1 -13 18 23 o 25.83522 1.270733  94.07526       9.144135 32.27098      65.3   102.8899       10.63940 69.16003       17.88744 26.99307 1.415713 21.66117 3.039157 5.331892       3.352718 0.09 
1 1 1 -13 18 24 o 32.34280 1.206388  147.4165       10.88212 26.85600      -152.6 169.4572       13.05334 97.19305       19.70437 34.64183 1.351276 25.74004 2.784214 8.901794       3.094801 0.10 
1 1 1 -13 18 25 o 11.84143 2.103660  20.71298       6.704725 2.662162      -57.8  24.99780       7.414498 1.492516       15.70354 13.03492 2.107835 8.521708 3.662354 4.513214       4.225614 0.00 
1 1 1 -13 18 26 o 21.61351 1.512231  66.85059       9.074138 31.55768      -11.4  79.82234       10.43987 26.77342       18.35034 23.59661 1.592895 12.86609 4.323190 10.73052       4.607307 0.10 
1 1 1 -13 18 27 o 21.64682 1.516159  67.40757       9.111606 26.62818      134.6  75.53419       10.45395 41.71889       18.58646 22.86169 1.647725 15.55607 4.185332 7.305623       4.498000 0.09 
1 1 1 -13 18 28 o 13.58284 2.092091  27.80001       7.684804 14.79500      156.4  28.11920       8.580091 26.50553       17.27898 13.53734 2.353963 12.29039 4.194617 1.246949       4.809985 0.03 
1 1 1 -13 18 29 f 6.251715 2.836000  -3.012332      10.72729 14.29830      -40.5  -4.466508      12.37111 1.394859       21.53680 6.526955 2.993093 8.894727 4.028354 -2.367772      5.018589 0.01 
1 1 1 -13 18 30 o 24.21766 2.263500  90.91985       15.13781 2.458531      -12.1  104.6016       17.95656 57.31070       28.14370 25.67126 2.536726 15.27733 5.346649 10.39392       5.917908 0.01 
1 1 1 -13 19 1  o 95.82137 1.512245  1283.954       40.48511 30.12300      -88.8  1306.237       58.17374 1263.027       56.37767 96.59834 2.155493 94.99000 2.124313 1.608345       3.026360 0.11 
1 1 1 -13 19 2  o 103.4505 1.540220  1496.616       44.51700 64.82278      -36.0  1511.093       63.83126 1482.906       62.11683 103.8919 2.199079 102.9223 2.160175 0.9696198      3.082581 0.25 
1 1 1 -13 19 3  o 116.3557 1.623355  1893.558       52.77301 18.79245      77.9   1994.755       78.06641 1808.396       71.61486 119.3469 2.341220 113.6455 2.255486 5.701439       3.250928 0.09 
1 1 1 -13 19 4  o 39.68979 1.192632  220.4030       13.21001 48.31653      -165.4 251.8806       24.48382 207.4769       15.68960 42.36966 2.074606 38.49164 1.461586 3.878021       2.537760 0.08 
1 1 1 -13 19 5  o 109.9927 1.526348  1691.977       46.90600 118.2566      -16.0  1663.175       93.65623 1701.620       54.19246 108.8224 3.083512 110.2856 1.758771 -1.463181      3.549834 0.47 
1 1 1 -13 19 6  o 87.52167 1.419176  1071.142       34.70265 15.76908      -81.2  1068.488       78.22470 1071.793       38.72152 87.17420 3.217294 87.53751 1.583242 -0.3633041     3.585755 0.06 
1 1 1 -13 19 7  o 95.84192 1.312728  1284.344       35.15127 50.22651      93.9   1304.835       59.42743 1273.316       43.59547 96.52488 2.203621 95.40594 1.635517 1.118935       2.744241 0.21 
1 1 1 -13 19 8  o 90.47507 1.290959  1144.548       32.63263 31.96947      2.8    1221.569       57.40150 1107.769       39.66602 93.38884 2.199973 88.98820 1.595421 4.400642       2.717582 0.13 
1 1 1 -13 19 9  o 120.8096 1.472136  2041.393       49.68900 39.69871      169.4  2013.832       82.18623 2057.271       62.38131 119.8582 2.454259 121.2358 1.841674 -1.377571      3.068412 0.22 
1 1 1 -13 19 10 o 43.34992 1.232374  262.9749       14.91079 32.18677      159.2  289.3991       32.85527 256.1208       16.73325 45.34673 2.604226 42.76969 1.402235 2.577034       2.957745 0.07 
1 1 1 -13 19 11 o 79.58871 2.318649  888.8060       51.50319 43.32642      38.6   888.8060       51.50319 0.000000       0.000000 79.58871 2.318649 ?        ?        ?              ?        0.17 
1 1 1 -13 19 12 o 94.96088 1.357441  1261.407       36.01442 16.23266      77.1   1247.132       65.02687 1267.724       43.25414 94.24329 2.471762 95.17039 1.626728 -0.9271011     2.959029 0.08 
1 1 1 -13 19 13 o 90.18519 1.338730  1137.838       33.73177 30.59168      -152.9 1247.347       65.73408 1098.694       39.30086 94.22332 2.499223 88.59422 1.587764 5.629097       2.960930 0.14 
1 1 1 -13 19 14 o 77.79808 1.296883  846.7888       28.18905 25.93372      150.4  865.1462       55.22303 840.3198       32.78167 78.43212 2.523371 77.47906 1.514384 0.9530563      2.942916 0.11 
1 1 1 -13 19 15 o 66.17836 1.457326  613.0903       26.94533 35.98673      66.3   0.000000       0.000000 613.0903       26.94533 ?        ?        66.17836 1.457326 ?              ?        0.13 
1 1 1 -13 19 16 o 97.10470 1.464334  1320.488       39.72750 26.37835      -10.4  1451.387       89.64849 1288.501       44.31653 101.2958 3.171585 95.88869 1.654198 5.407066       3.577055 0.16 
1 1 1 -13 19 17 o 66.80450 1.323815  624.9153       24.70835 3.015546      163.5  682.5339       58.66202 612.4887       27.24279 69.40474 3.032540 66.11810 1.474757 3.286644       3.372122 0.01 
1 1 1 -13 19 18 o 36.01105 1.130246  181.7149       11.35747 17.18747      169.3  163.8368       16.96128 196.2468       15.29190 34.11090 1.785954 37.38628 1.466837 -3.275383      2.311113 0.04 
1 1 1 -13 19 19 o 49.98370 1.159690  349.9821       16.19500 25.46013      40.4   350.0747       24.38001 349.9089       21.66587 49.87133 1.752457 49.89919 1.555976 -0.2785492E-01 2.343538 0.10 
1 1 1 -13 19 20 o 38.88343 1.327626  212.4345       14.40170 38.51302      -162.5 242.9022       19.61579 176.8069       21.21189 41.50795 1.695033 35.29541 2.161414 6.212543       2.746789 0.14 
1 1 1 -13 19 21 o 14.17896 1.917419  28.91538       7.401290 12.67384      -128.3 24.81555       8.753377 39.19742       13.86219 12.98862 2.502894 16.23106 3.170610 -3.242435      4.039462 0.02 
1 1 1 -13 19 22 o 5.262774 2.117065  1.866496       4.768866 25.95630      0.6    1.866496       4.768866 0.000000       0.000000 5.262774 2.117065 ?        ?        ?              ?        0.01 
1 1 1 -13 19 23 o 27.12839 1.721744  104.7117       12.98246 29.34904      71.4   116.7830       14.88883 66.42006       26.51763 28.60870 1.873039 20.35305 4.750303 8.255644       5.106237 0.09 
1 1 1 -13 19 24 o 21.93961 1.414535  68.36614       8.624476 1.581515      54.0   82.69051       10.10534 29.95187       16.54853 24.11139 1.507637 13.75493 4.040574 10.35646       4.312680 0.00 
1 1 1 -13 19 25 o 26.51978 1.336839  99.91524       9.873178 13.13074      -174.1 105.9998       11.51552 83.03046       19.18299 27.25212 1.518424 23.38865 3.004972 3.863466       3.366819 0.05 
1 1 1 -13 19 26 o 18.74335 1.623830  50.76848       8.419710 11.41990      -148.2 59.16142       9.645273 23.89431       17.25938 20.20134 1.725429 12.10117 4.189940 8.100170       4.531302 0.03 
1 1 1 -13 19 27 o 27.01868 1.409788  104.8231       10.60532 7.267269      113.9  123.1151       12.43862 56.12432       20.29553 29.21814 1.529055 17.93061 4.135648 11.28753       4.409262 0.03 
1 1 1 -13 19 28 o 21.10200 2.236943  67.69201       12.98770 5.675527      -139.2 61.15328       14.77722 89.89053       27.22752 19.64093 2.769699 21.78851 4.616407 -2.147577      5.383535 0.02 
1 1 1 -13 19 29 o 11.60281 3.444445  23.97890       11.97365 8.044605      -0.3   36.26982       14.33801 -4.346523      21.76631 14.18149 3.609986 8.277048 3.856349 5.904441       5.282369 0.02 
1 1 1 -13 20 1  o 64.43533 1.411725  580.6070       25.41469 16.21980      -97.4  557.9040       35.89496 603.4290       35.98882 63.09454 2.038926 65.62820 1.964969 -2.533657      2.831664 0.04 
1 1 1 -13 20 2  o 84.36317 1.739217  995.8141       40.99374 57.57956      -147.2 1007.695       49.52094 969.9468       73.07076 84.83504 2.089309 83.05014 3.154880 1.784904       3.783977 0.19 
1 1 1 -13 20 3  o 60.14125 1.202055  505.6606       20.19796 13.84093      -1.3   524.3831       35.31290 496.5574       24.62344 61.16370 2.069449 59.58569 1.479095 1.578011       2.543686 0.03 
1 1 1 -13 20 4  o 63.06025 1.280671  556.0044       22.56337 46.11656      62.7   585.9021       47.33664 547.2145       25.66677 64.58851 2.628692 62.55104 1.468675 2.037464       3.011151 0.12 
1 1 1 -13 20 5  o 74.15035 1.236451  768.7367       25.61539 26.94748      -61.6  706.9705       42.45412 804.0949       32.12106 71.01650 2.142134 75.82018 1.516332 -4.803680      2.624500 0.09 
1 1 1 -13 20 6  o 39.63400 1.255419  219.8604       13.88415 12.34192      118.6  255.4752       28.12469 208.3840       15.96516 42.63004 2.370691 38.56960 1.484324 4.060440       2.797034 0.02 
1 1 1 -13 20 7  o 35.93783 1.312617  180.8489       13.15741 36.84653      13.3   185.7860       27.77963 179.4211       14.93936 36.28095 2.761286 35.78263 1.497649 0.4983177      3.141282 0.06 
1 1 1 -13 20 8  o 67.71164 1.330841  641.2087       25.17678 33.80005      -107.6 647.9680       59.96352 639.7621       27.74041 67.81518 3.173625 67.62690 1.468191 0.1882782      3.496782 0.11 
1 1 1 -13 20 9  o 48.00389 1.420979  322.6323       19.03691 54.17300      87.3   0.000000       0.000000 322.6323       19.03691 ?        ?        48.00389 1.420979 ?              ?        0.13 
1 1 1 -13 20 10 o 138.0427 1.807943  2668.382       69.72828 28.91953      49.4   2909.771       109.7646 2505.063       90.28604 143.9312 2.729584 133.6254 2.418359 10.30580       3.646792 0.19 
1 1 1 -13 20 11 o 79.37431 1.292892  881.2917       28.67168 27.74747      -23.0  1058.511       59.63567 828.0118       32.69884 86.80372 2.461477 76.91783 1.521579 9.885887       2.893799 0.11 
1 1 1 -13 20 12 o 48.78871 1.506960  333.4953       20.51686 30.24093      -85.5  338.1232       40.12633 331.8571       23.87352 48.92609 2.949166 48.64281 1.759556 0.2832794      3.434183 0.08 
1 1 1 -13 20 13 f 67.73716 1.464529  642.2585       27.71634 42.16470      139.7  613.3626       48.39482 656.3624       33.81047 65.99696 2.629872 68.42248 1.770135 -2.425522      3.170111 0.15 
1 1 1 -13 20 14 o 41.04470 1.457983  236.1657       16.69283 78.67008      -122.4 0.000000       0.000000 236.1657       16.69283 ?        ?        41.04470 1.457983 ?              ?        0.18 
1 1 1 -13 20 15 o 25.80387 1.599770  93.66093       11.47657 26.83885      -3.3   50.76036       35.69921 98.60571       12.11994 18.77708 6.015100 26.47349 1.646774 -7.696409      6.236449 0.04 
1 1 1 -13 20 16 o 31.59210 1.484848  140.1696       13.06937 7.814386      -26.6  134.0433       38.40769 140.9719       13.89879 30.17725 4.709123 31.67201 1.575638 -1.494759      4.965730 0.02 
1 1 1 -13 20 17 o 33.05471 1.432309  153.4603       13.19620 15.61679      62.8   159.8627       37.30030 152.5443       14.10864 33.11291 4.120758 32.94224 1.537164 0.1706657      4.398127 0.04 
1 1 1 -13 20 18 o 26.33705 1.232440  97.42381       9.043524 27.62171      168.2  93.97456       13.04132 100.6189       12.55168 25.78224 1.822204 26.70378 1.691043 -0.9215412     2.485971 0.06 
1 1 1 -13 20 19 o 24.20963 1.448504  82.62589       9.752770 4.514118      -135.8 77.77773       12.33321 90.71729       15.93306 23.40772 1.902226 25.20791 2.287177 -1.800184      2.974835 0.01 
1 1 1 -13 20 20 o 43.47488 1.493401  266.2624       18.11259 21.14844      33.4   310.9024       39.51930 254.3918       20.37902 46.37676 3.067210 42.43468 1.722484 3.942085       3.517773 0.09 
1 1 1 -13 20 21 o 59.30173 1.475102  495.4796       24.43995 5.129985      141.3  529.3744       48.99606 484.2525       28.19857 60.49620 2.907337 58.50941 1.726896 1.986786       3.381535 0.03 
1 1 1 -13 20 22 o 17.47974 1.901223  43.91299       9.135519 14.34636      32.9   46.15793       11.51602 40.10191       15.00462 17.79148 2.376105 16.21942 3.419078 1.572062       4.163649 0.03 
1 1 1 -13 20 23 o 27.69205 1.755386  109.5667       13.51132 17.84656      -77.1  125.4595       15.40251 56.50861       28.14285 29.59528 1.872365 18.28961 5.239214 11.30567       5.563732 0.06 
1 1 1 -13 20 24 o 37.98020 1.812485  207.0853       19.17729 10.09165      49.5   207.0853       19.17729 0.000000       0.000000 37.98020 1.812485 ?        ?        ?              ?        0.05 
1 1 1 -13 20 25 o 11.43174 2.260072  19.77119       6.962556 13.90898      163.8  16.86896       7.817419 30.90644       15.31254 10.42765 2.671540 13.64620 3.849936 -3.218556      4.686057 0.02 
1 1 1 -13 20 26 o 15.44521 1.847053  35.12886       7.812637 27.81916      -97.2  40.31760       8.887599 17.48711       16.38794 16.50606 1.965796 10.71789 4.030571 5.788165       4.484401 0.07 
1 1 1 -13 20 27 o 15.19726 2.040275  34.76831       8.444273 24.18509      39.3   48.33571       9.690853 -8.025394      17.21091 18.00068 1.958451 7.389572 3.438246 10.61110       3.956900 0.06 
1 1 1 -13 20 28 o 6.353925 2.891616  -3.026040      11.26321 7.200316      15.2   -8.394165      12.91749 13.99825       23.00389 6.214623 2.919698 10.15801 4.399384 -3.943388      5.280078 0.01 
1 1 1 -13 20 29 o 10.99490 4.618806  24.34893       24.01753 9.315933      -146.2 0.000000       0.000000 24.34893       24.01753 ?        ?        10.99490 4.618806 ?              ?        0.02 
1 1 1 -13 21 1  o 45.95598 1.474769  295.7382       18.91099 29.83150      -172.2 318.6219       27.98196 276.4987       25.65734 47.64501 2.107296 44.38083 2.074958 3.264187       2.957389 0.06 
1 1 1 -13 21 2  o 68.83286 1.312304  662.5900       25.23720 10.76047      -19.4  821.3705       55.61288 621.4113       28.32132 76.47160 2.606752 66.64721 1.520970 9.824394       3.018030 0.03 
1 1 1 -13 21 3  o 56.57064 1.769686  448.3876       27.93596 16.92532      -170.0 467.5097       33.89918 407.9162       49.31677 57.73042 2.105240 53.75164 3.299820 3.978779       3.914186 0.04 
1 1 1 -13 21 4  o 27.05358 1.445989  102.6726       10.88980 26.09314      157.2  109.8972       23.95573 100.7908       12.22603 27.78564 3.140872 26.78739 1.641476 0.9982529      3.543942 0.03 
1 1 1 -13 21 5  o 115.1391 1.452389  1854.557       46.72148 48.53728      -83.9  2317.560       89.69456 1682.151       54.73332 128.5343 2.497677 109.6170 1.787159 18.91737       3.071209 0.25 
1 1 1 -13 21 6  o 112.7228 1.612958  1778.241       50.79789 31.75392      94.3   1921.081       78.53323 1675.485       66.60867 117.0339 2.401768 109.3356 2.180511 7.698242       3.243935 0.16 
1 1 1 -13 21 7  o 61.37252 1.234561  526.7574       21.16886 38.49098      -49.3  717.1628       44.86111 472.2160       24.01009 71.48380 2.249015 58.07549 1.480964 13.40832       2.692828 0.11 
1 1 1 -13 21 8  o 29.89737 1.664926  125.5194       13.85224 26.59348      -149.9 86.46313       30.30071 135.8386       15.57508 24.29084 4.633810 31.09260 1.800629 -6.801760      4.971364 0.04 
1 1 1 -13 21 9  o 86.89179 1.412275  1056.453       34.28538 25.82704      97.9   1226.995       83.56804 1021.937       37.59508 93.27113 3.211668 85.44356 1.574856 7.827576       3.577007 0.11 
1 1 1 -13 21 10 o 61.87166 1.251668  535.4976       21.63674 18.34657      17.1   637.1570       46.93436 508.0623       24.38217 67.30669 2.500215 60.25194 1.448406 7.054749       2.889456 0.06 
1 1 1 -13 21 11 o 43.49575 1.306486  264.9449       15.85878 30.37711      -24.6  281.9172       39.15781 261.6148       17.34492 44.60658 3.162524 43.20982 1.438749 1.396759       3.474415 0.07 
1 1 1 -13 21 12 o 54.84700 1.288763  420.9525       19.74862 18.97292      -130.1 362.1982       44.26855 435.5507       22.06603 50.56535 3.149144 55.76198 1.417514 -5.196629      3.453470 0.06 
1 1 1 -13 21 13 o 46.58563 1.322545  304.0334       17.19624 19.66874      122.2  316.6316       46.25040 302.0124       18.52424 47.13778 3.537656 46.41924 1.430046 0.7185364      3.815762 0.06 
1 1 1 -13 21 14 o 36.09701 2.007334  183.5508       20.16453 9.799363      59.7   202.2393       38.90702 176.6873       23.57834 37.52093 3.762152 35.34946 2.401630 2.171471       4.463364 0.02 
1 1 1 -13 21 15 o 22.53230 1.722731  71.66062       10.76287 13.43318      -118.0 67.35583       34.40923 72.12746       11.33146 21.07035 5.705788 22.59397 1.810207 -1.523613      5.986056 0.02 
1 1 1 -13 21 16 o 55.68743 1.307886  434.5914       20.34876 19.30372      -90.8  550.5723       51.50669 413.1411       22.15070 62.20051 2.972470 54.25464 1.462636 7.945869       3.312836 0.08 
1 1 1 -13 21 17 o 10.60605 2.833055  16.55792       8.553968 16.63800      41.2   1.058940       30.87396 17.84658       8.902479 11.94858 5.135159 10.99824 2.867998 0.9503393      5.881775 0.01 
1 1 1 -13 21 18 o 36.72939 1.704267  190.3834       17.44121 11.56238      -116.3 240.0518       37.50438 176.6777       19.70119 40.70555 3.326739 35.31024 2.005256 5.395309       3.884359 0.04 
1 1 1 -13 21 19 o 17.60906 1.626173  44.06149       7.910104 21.64347      -70.4  50.95869       9.657057 29.99924       13.78909 18.90363 1.852221 14.09683 3.513676 4.806795       3.971982 0.04 
1 1 1 -13 21 20 o 7.662329 2.309729  8.458897       5.352819 29.60864      61.2   10.72818       6.046036 0.2303400      11.51299 8.549081 2.421659 7.349926 3.146870 1.199155       3.970796 0.02 
1 1 1 -13 21 21 o 12.50099 3.571178  23.83426       13.09299 5.210306      -60.0  0.000000       0.000000 23.83426       13.09299 ?        ?        12.50099 3.571178 ?              ?        0.01 
1 1 1 -13 21 22 o 14.60700 1.658920  30.67259       6.650360 11.61725      -82.2  32.77271       7.485334 22.80314       14.48977 15.06439 1.815008 12.19475 3.823143 2.869635       4.232100 0.02 
1 1 1 -13 21 23 o 31.77018 1.247460  142.8847       11.05127 8.231441      -42.3  157.0745       13.43928 113.2524       19.42097 33.23640 1.450770 27.70238 2.537397 5.534027       2.922861 0.04 
1 1 1 -13 21 24 o 29.30470 1.314751  122.2156       10.73703 8.926022      116.1  135.5371       12.96965 93.19939       19.14126 30.77278 1.513159 24.76960 2.815850 6.003180       3.196664 0.04 
1 1 1 -13 21 25 o 22.29594 1.761781  72.37773       10.88547 12.48210      -37.7  72.37773       10.88547 0.000000       0.000000 22.29594 1.761781 ?        ?        ?              ?        0.05 
1 1 1 -13 21 26 o 13.15438 2.344918  26.69223       8.301964 1.595141      52.0   27.39128       8.969853 22.51560       21.92526 13.23930 2.516958 11.58663 4.579342 1.652665       5.225462 0.00 
1 1 1 -13 21 27 f 6.170496 2.847573  -5.188335      11.44710 13.10417      74.2   -10.52231      13.18972 11.09165       23.04291 6.112885 2.895566 9.935686 4.351398 -3.822801      5.226755 0.01 
1 1 1 -13 21 28 o 10.12383 4.431702  15.42481       23.87626 2.572224      -78.8  0.000000       0.000000 15.42481       23.87626 ?        ?        10.12383 4.431702 ?              ?        0.00 
1 1 1 -13 22 1  o 86.56579 1.407803  1048.371       34.04857 40.80954      -100.8 988.4711       66.08893 1070.014       39.72652 83.82246 2.826044 87.43321 1.626272 -3.610748      3.260565 0.16 
1 1 1 -13 22 2  o 38.87389 1.291874  211.5998       14.01152 52.71466      130.5  230.2427       26.80913 204.5937       16.43478 40.44287 2.383193 38.20484 1.542868 2.238033       2.839023 0.09 
1 1 1 -13 22 3  o 35.86123 1.336933  180.1430       13.37164 26.65180      96.5   182.6561       26.65755 179.2981       15.45684 35.96555 2.672000 35.76004 1.550763 0.2055016      3.089409 0.04 
1 1 1 -13 22 4  o 51.20991 1.544516  367.3506       22.07297 27.18545      -30.0  370.4490       33.91199 365.0730       29.07505 51.33069 2.371046 50.99815 2.044733 0.3325386      3.130941 0.06 
1 1 1 -13 22 5  o 48.71775 1.456840  332.4092       19.80714 27.65614      -86.7  292.5198       32.23397 356.6081       25.10626 45.57357 2.541639 50.42974 1.784718 -4.856178      3.105664 0.06 
1 1 1 -13 22 6  o 27.12175 1.527495  103.2798       11.52788 35.44714      45.5   84.11707       28.00371 107.1897       12.64938 24.00164 4.335551 27.62090 1.646632 -3.619265      4.637715 0.05 
1 1 1 -13 22 7  o 18.52752 2.075497  48.72643       10.55917 43.26437      -94.3  48.60517       28.95905 48.74503       11.33987 18.25132 5.340641 18.50711 2.238537 -0.2557850     5.790811 0.04 
1 1 1 -13 22 8  o 35.77091 1.375822  179.3192       13.72438 20.49842      100.1  240.5632       34.67933 167.9460       14.94448 41.21694 3.032745 34.60096 1.549835 6.615978       3.405809 0.04 
1 1 1 -13 22 9  o 69.47464 1.284162  675.3615       24.92624 31.72200      -5.5   751.0278       51.74786 652.5011       28.44346 73.04831 2.539408 68.26945 1.491232 4.778854       2.944888 0.12 
1 1 1 -13 22 10 f 41.25129 1.341148  238.4236       15.43645 39.00993      -72.2  237.4164       39.27922 238.6076       16.78712 40.81947 3.477243 41.25601 1.458687 -0.4365463     3.770807 0.10 
1 1 1 -13 22 11 o 17.53364 2.043661  43.73316       9.823864 28.81718      -130.1 0.000000       0.000000 43.73316       9.823864 ?        ?        17.53364 2.043661 ?              ?        0.03 
1 1 1 -13 22 12 o 30.98943 1.419046  134.7891       12.25368 3.338462      152.6  135.8958       34.02296 134.6241       13.13518 30.60638 4.080335 30.95935 1.523241 -0.3529701     4.355387 0.01 
1 1 1 -13 22 13 o 51.63774 1.297192  373.6615       18.69986 8.661760      82.7   420.5204       47.38114 365.0160       20.35196 54.38253 3.131669 51.01933 1.429186 3.363197       3.442372 0.03 
1 1 1 -13 22 14 o 37.15886 1.372298  193.7842       14.22246 29.78066      158.9  260.4858       40.11814 184.1961       15.21037 42.62728 3.396617 36.20920 1.506816 6.418083       3.715845 0.08 
1 1 1 -13 22 15 o 21.63327 2.091492  66.56445       12.48376 10.97831      -173.5 42.47217       32.53156 70.72491       13.51876 17.17741 5.756013 22.28458 2.199976 -5.107176      6.162108 0.02 
1 1 1 -13 22 16 o 55.24302 2.015898  431.2067       31.06190 21.72443      -42.7  469.0272       49.01008 405.8155       40.15715 57.19321 3.078460 53.34820 2.703023 3.845009       4.096737 0.11 
1 1 1 -13 22 17 o 41.40013 1.650758  241.7369       19.05568 8.417573      -34.3  332.1003       41.53251 217.6424       21.44623 47.98149 3.114996 39.20059 1.964417 8.780903       3.682680 0.03 
1 1 1 -13 22 18 o 22.63525 1.315372  72.24502       8.282655 4.320237      0.4    87.06007       12.12363 59.27812       11.34226 24.76916 1.763439 20.35890 2.020681 4.410261       2.681952 0.01 
1 1 1 -13 22 19 o 23.18370 1.365665  75.91949       8.806633 23.96787      -5.3   81.50049       12.12260 69.68259       12.81515 23.92230 1.827606 22.03775 2.106976 1.884546       2.789174 0.06 
1 1 1 -13 22 20 o 32.59930 1.417088  150.2206       12.87589 8.410326      -15.2  198.2289       20.20376 117.3860       16.70860 37.27013 1.947014 28.60029 2.105788 8.669842       2.867962 0.03 
1 1 1 -13 22 21 o 38.02651 1.364730  204.5871       14.47569 6.504003      107.4  260.9937       20.13064 144.1889       20.83073 42.81670 1.686101 31.49612 2.384934 11.32059       2.920761 0.03 
1 1 1 -13 22 22 o 9.483323 2.715085  13.63160       7.559933 22.01497      -13.4  13.83487       9.209301 13.21157       13.23821 9.619979 3.052170 9.913342 3.642514 -0.2933636     4.752226 0.03 
1 1 1 -13 22 23 o 11.72038 2.174058  20.62107       6.857018 19.53982      -156.2 25.86620       7.749446 1.701609       14.71793 13.15601 2.184926 8.156354 3.525715 4.999660       4.147839 0.03 
1 1 1 -13 22 24 o 17.84063 1.798876  46.55268       8.844172 12.43631      2.8    59.58951       10.55303 15.78886       16.21106 20.15650 1.896195 10.44377 3.989932 9.712731       4.417592 0.04 
1 1 1 -13 22 25 f 27.58733 1.513701  110.0473       11.62233 7.000854      -143.1 134.0340       14.90241 72.80644       18.56870 30.26880 1.769903 21.17754 3.241258 9.091263       3.693008 0.03 
1 1 1 -13 22 26 o 5.881275 2.873702  -22.26734      15.59855 13.73318      154.8  -22.26734      15.59855 0.000000       0.000000 5.881275 2.873702 ?        ?        ?              ?        0.01 
1 1 1 -13 23 1  o 98.39372 1.859625  1356.897       51.12151 8.437265      -20.9  1434.773       98.61261 1328.277       59.78189 100.6951 3.510573 97.28670 2.199406 3.408440       4.142645 0.04 
1 1 1 -13 23 2  o 37.78749 1.324986  200.0475       13.96682 41.85953      -67.5  257.8792       29.53102 183.3840       15.85180 42.76930 2.482021 36.15528 1.573028 6.614014       2.938511 0.08 
1 1 1 -13 23 3  o 50.18358 1.276835  352.5850       17.88770 12.62327      -156.5 422.9434       35.68206 328.9681       20.67300 54.83146 2.334556 48.44895 1.529158 6.382515       2.790784 0.03 
1 1 1 -13 23 4  o 73.82174 2.270856  765.8418       46.78083 28.64557      -90.4  765.8418       46.78083 0.000000       0.000000 73.82174 2.270856 ?        ?        ?              ?        0.12 
1 1 1 -13 23 5  o 39.41580 1.470021  217.8033       16.16006 75.13640      178.6  279.6335       33.75382 199.4165       18.40670 44.49274 2.728454 37.68382 1.753081 6.808918       3.243109 0.16 
1 1 1 -13 23 6  o 25.39878 3.158210  92.40986       21.92847 25.24085      -116.1 70.83366       30.86132 114.4113       31.16397 21.79601 5.150153 28.09597 4.090052 -6.299961      6.576671 0.04 
1 1 1 -13 23 7  o 15.39986 2.226644  33.98715       9.302507 35.06331      -58.6  23.47825       31.17001 35.01469       9.746693 14.70721 5.552601 15.62250 2.301953 -0.9152880     6.010854 0.03 
1 1 1 -13 23 8  o 16.62484 2.168152  39.46641       9.830943 5.389336      88.3   62.11766       32.47223 37.18076       10.31502 20.38558 5.552319 16.09431 2.364402 4.291269       6.034786 0.01 
1 1 1 -13 23 9  o 23.16707 1.736906  75.67817       11.16054 59.58702      59.0   82.22343       35.66422 74.96763       11.75072 23.36660 5.546482 23.04427 1.840399 0.3223305      5.843846 0.08 
1 1 1 -13 23 10 o 7.559103 2.821372  6.122252       7.998540 20.94660      173.6  0.4499760      33.57551 6.463530       8.235645 12.52977 5.369495 7.709499 2.865730 4.820268       6.086369 0.01 
1 1 1 -13 23 11 o 66.25895 1.282205  614.8455       23.73629 22.91516      -99.1  596.7323       49.04727 620.3851       27.12418 64.93820 2.709311 66.53202 1.459201 -1.593819      3.077276 0.10 
1 1 1 -13 23 12 o 9.467437 2.840956  12.82943       8.111691 11.15295      74.3   -22.22914      31.44631 15.32852       8.395829 10.25205 4.727027 10.24842 2.836087 0.3621101E-02  5.512547 0.01 
1 1 1 -13 23 13 o 68.65287 1.330651  660.7597       25.52311 5.847489      -109.4 749.5651       61.83871 642.5253       28.02119 72.51031 3.059333 67.67006 1.482106 4.840256       3.399435 0.03 
1 1 1 -13 23 14 o 23.41161 1.668644  77.45631       10.84300 25.15778      151.9  92.67871       35.60392 75.90014       11.38375 24.52173 5.347792 23.15682 1.773009 1.364902       5.634043 0.05 
1 1 1 -13 23 15 o 61.28610 1.592077  528.7226       27.23761 38.05602      5.6    578.2632       54.44851 512.1875       31.45643 63.44148 3.081076 60.23180 1.871544 3.209679       3.604956 0.22 
1 1 1 -13 23 16 o 34.90300 1.406834  171.5338       13.69070 4.538110      -173.0 178.9408       37.21191 170.3743       14.72339 34.76672 3.898001 34.76176 1.519658 0.4962921E-02  4.183751 0.02 
1 1 1 -13 23 17 f 35.82170 3.682321  189.9980       36.32924 29.48659      -82.8  189.9980       36.32924 0.000000       0.000000 35.82170 3.682321 ?        ?        ?              ?        0.12 
1 1 1 -13 23 18 o 20.90887 1.771870  62.33854       10.25342 16.18570      50.9   111.2030       29.18041 55.45551       10.95178 27.06195 3.978040 19.64989 2.023774 7.412058       4.463234 0.04 
1 1 1 -13 23 19 o 9.537822 2.091664  13.48230       5.420012 12.09639      -161.5 16.69103       6.303531 4.381914       10.61566 10.61230 2.198361 7.762093 3.145690 2.850208       3.837728 0.01 
1 1 1 -13 23 20 o 10.60735 2.172581  16.74393       6.221852 12.93921      124.9  14.84125       7.185791 22.44296       12.43636 9.914551 2.572343 12.04397 3.492882 -2.129417      4.337877 0.02 
1 1 1 -13 23 21 o 19.04238 1.729973  52.23956       9.103536 18.19103      -140.5 67.20972       11.59241 28.15397       14.70413 21.53567 1.947692 13.25348 3.784005 8.282188       4.255843 0.05 
1 1 1 -13 23 22 o 11.92935 2.575131  21.87008       8.330927 5.974297      -152.7 33.50721       10.37454 0.7417213      13.97908 14.82770 2.598980 7.847436 3.413844 6.980266       4.290575 0.01 
1 1 1 -13 23 23 o 10.28341 2.965767  16.78070       8.989043 5.205032      179.1  19.24336       11.60240 13.08288       14.21735 10.90847 3.421256 9.744864 3.733153 1.163605       5.063736 0.01 
1 1 1 -13 23 24 o 7.455122 2.613064  7.957303       6.723919 8.461065      13.4   15.59518       7.498825 -23.37449      15.18796 9.906820 2.655392 5.792819 2.831585 4.114001       3.881878 0.01 
1 1 1 -13 23 25 o 16.52549 2.763777  43.83182       12.31025 10.47079      179.7  42.43243       14.19092 48.08675       24.74501 15.81463 3.317782 14.97873 5.020121 0.8358946      6.017416 0.03 
1 1 1 -13 23 26 o 6.801106 3.302943  -20.28123      19.74966 2.972627      167.4  0.000000       0.000000 -20.28123      19.74966 ?        ?        6.801106 3.302943 ?              ?        0.00 
1 1 1 -13 24 1  o 33.97485 1.361587  161.8905       12.89832 43.57804      -138.0 203.0118       27.83526 150.6465       14.55531 37.86124 2.648113 32.74690 1.595695 5.114338       3.091722 0.08 
1 1 1 -13 24 2  o 54.91912 1.267311  422.1919       19.44542 45.59691      93.2   484.6665       37.59748 399.3774       22.72021 58.66223 2.298427 53.36879 1.525316 5.293442       2.758506 0.14 
1 1 1 -13 24 3  o 14.17561 2.667281  29.22908       10.17624 14.66474      -55.0  42.37669       39.32747 28.28561       10.53504 17.90503 6.315999 13.91708 2.806405 3.987948       6.911421 0.01 
1 1 1 -13 24 4  o 30.90672 1.570773  134.2042       13.51919 12.97799      -64.8  121.3773       30.93712 137.2317       15.03023 28.94459 3.926800 31.23568 1.729026 -2.291084      4.290605 0.02 
1 1 1 -13 24 5  o 9.955758 2.794921  14.37477       8.090897 35.48824      79.9   5.072200       29.96593 15.10627       8.402987 12.34237 5.170331 10.19784 2.843045 2.144533       5.900444 0.02 
1 1 1 -13 24 6  o 55.04704 1.306898  424.2947       20.09955 34.86321      -50.2  436.3304       41.63851 420.6382       22.95053 55.54878 2.690938 54.76847 1.501278 0.7803078      3.081393 0.12 
1 1 1 -13 24 7  o 20.54461 2.706173  60.58255       15.15597 6.551543      -64.8  50.67812       31.61567 63.53779       17.26966 18.51737 5.620074 20.97906 3.034403 -2.461691      6.386927 0.01 
1 1 1 -13 24 8  o 32.68594 1.852334  150.5218       16.84651 40.77324      74.1   246.1629       76.16962 145.6027       17.27431 39.97222 7.079526 32.13346 1.933059 7.838757       7.338692 0.09 
1 1 1 -13 24 9  o 56.49022 1.292642  447.0571       20.40150 46.40939      -108.7 476.6458       45.64970 439.6723       22.80576 57.95279 2.827913 55.98108 1.459362 1.971710       3.182267 0.18 
1 1 1 -13 24 10 o 18.46092 1.877307  48.40771       9.548229 11.84011      107.3  58.11127       30.66687 47.36606       10.04766 19.54956 5.424207 18.23783 2.004906 1.311722       5.782877 0.02 
1 1 1 -13 24 11 o 20.77394 1.711943  61.06313       9.848067 11.20452      -146.7 132.6301       34.17333 54.58137       10.28437 30.00468 4.190654 19.60187 1.901755 10.40281       4.601984 0.02 
1 1 1 -13 24 12 o 64.92334 1.314676  591.2704       23.84681 8.987249      15.7   617.4125       55.52803 585.3586       26.40585 65.69175 3.033645 64.56590 1.463815 1.125854       3.368346 0.05 
1 1 1 -13 24 13 o 61.16072 1.313248  525.0080       22.44038 22.82463      108.7  541.7875       52.58292 521.2715       24.81343 61.41834 3.074104 60.90948 1.458113 0.5088577      3.402383 0.14 
1 1 1 -13 24 14 o 18.45539 1.869026  48.56945       9.504449 4.736106      -62.7  29.58156       31.89425 50.41998       9.956825 15.11446 5.635395 18.79610 1.923095 -3.681643      5.954492 0.01 
1 1 1 -13 24 15 o 45.15491 1.339919  286.8883       16.88549 45.05818      37.9   309.1837       43.75699 282.9874       18.30318 45.98671 3.430397 44.81556 1.463761 1.171158       3.729640 0.22 
1 1 1 -13 24 16 o 45.70178 1.659181  295.4061       21.15029 25.73874      -143.0 392.8294       44.09742 266.2987       24.10364 51.97790 3.049975 43.26777 1.999323 8.710129       3.646867 0.14 
1 1 1 -13 24 17 o 25.43646 1.669884  91.95822       11.80172 11.31493      173.1  0.000000       0.000000 91.95822       11.80172 ?        ?        25.43646 1.669884 ?              ?        0.04 
1 1 1 -13 24 18 o 11.90202 1.915283  20.67198       6.152834 17.69243      90.1   28.89815       7.427276 2.678107       10.98483 14.11243 1.934588 7.538477 3.142134 6.573950       3.689937 0.03 
1 1 1 -13 24 19 o 35.56437 1.505087  179.7278       14.92122 25.33693      -107.5 230.8851       21.76803 134.3870       20.49321 40.09381 1.949100 30.31992 2.439778 9.773891       3.122740 0.12 
1 1 1 -13 24 20 o 33.93253 1.319795  163.4014       12.48834 22.72218      -140.1 246.8844       18.57788 94.57832       16.86802 41.57082 1.602547 25.31852 2.413774 16.25230       2.897320 0.12 
1 1 1 -13 24 21 o 6.375769 2.485446  4.138504       6.383133 8.737428      6.1    2.863128       7.372760 7.955710       12.75510 6.369700 2.606457 8.682987 3.472801 -2.313287      4.342115 0.01 
1 1 1 -13 24 22 o 10.51361 2.742997  17.43477       8.140668 10.57183      -29.5  22.26861       10.20252 8.964863       13.50520 11.76058 3.071990 8.893867 3.567894 2.866708       4.708183 0.02 
1 1 1 -13 24 23 o 7.093267 2.430130  7.255732       5.800716 34.81601      145.7  9.215158       6.370878 -2.244757      14.02839 7.806448 2.544494 7.289243 3.280773 0.5172052      4.151858 0.04 
1 1 1 -13 24 24 o 10.17922 3.862167  17.16264       15.12403 14.45765      -51.9  0.000000       0.000000 17.16264       15.12403 ?        ?        10.17922 3.862167 ?              ?        0.03 
1 1 1 -13 24 25 o 11.45759 4.678642  26.79337       23.69468 3.341992      108.1  0.000000       0.000000 26.79337       23.69468 ?        ?        11.45759 4.678642 ?              ?        0.01 
1 1 1 -13 24 26 o 12.56009 4.891501  39.03468       24.70434 0.6489521     -50.3  0.000000       0.000000 39.03468       24.70434 ?        ?        12.56009 4.891501 ?              ?        0.00 
1 1 1 -13 25 1  o 26.85526 1.457659  101.4263       10.89595 3.892628      61.0   116.1369       26.04254 98.30479       11.99641 28.36490 3.350790 26.41473 1.633520 1.950169       3.727758 0.01 
1 1 1 -13 25 2  o 4.255494 1.962406  -4.284882      5.422388 17.00737      -171.5 -48.12839      23.69758 -1.862550      5.570166 7.026635 3.455483 4.770545 2.112295 2.256091       4.049958 0.00 
1 1 1 -13 25 3  o 66.34634 1.299796  616.7467       24.09366 25.94134      149.1  620.6652       45.32512 615.2033       28.44549 66.26138 2.452549 66.22403 1.537400 0.3735352E-01  2.894581 0.12 
1 1 1 -13 25 4  o 63.27517 1.386466  561.2235       24.51057 58.68293      48.4   597.7424       61.63225 554.3627       26.71394 64.65508 3.424095 62.86535 1.520953 1.789730       3.746695 0.27 
1 1 1 -13 25 5  o 35.65178 1.420258  178.4964       14.11852 23.68322      179.6  258.6833       35.56496 163.4956       15.38254 42.57874 3.009019 34.09081 1.619660 8.487930       3.417235 0.06 
1 1 1 -13 25 6  o 16.40821 3.391443  39.78529       15.03320 28.74423      64.7   84.08497       60.04395 36.82265       15.52775 23.39256 7.819652 15.73827 3.608499 7.654291       8.612098 0.04 
1 1 1 -13 25 7  o 34.88311 1.467103  171.0274       14.26645 4.202340      -155.3 174.0892       37.60804 170.5127       15.41894 34.54829 3.968178 34.81209 1.589502 -0.2637939     4.274687 0.01 
1 1 1 -13 25 8  o 15.14233 2.282804  33.09301       9.357785 19.91568      -165.4 23.57337       31.15002 34.03734       9.810952 14.47835 5.530933 15.34429 2.364346 -0.8659449     6.015094 0.03 
1 1 1 -13 25 9  o 9.781167 3.822495  8.818800       15.12857 8.220519      -62.1  56.64866       29.54096 -8.185061      17.61363 19.18999 5.323423 8.128666 3.665820 11.06132       6.463518 0.01 
1 1 1 -13 25 10 o 41.27259 1.361557  239.3577       15.67883 11.94380      -34.6  255.7115       42.04383 236.7161       16.89775 41.93758 3.623812 41.02285 1.476731 0.9147339      3.913151 0.05 
1 1 1 -13 25 11 o 13.29654 2.340901  25.78560       8.378783 14.20201      -102.7 1.415866       30.32379 27.79996       8.718197 11.79903 5.080260 13.81815 2.341756 -2.019124      5.594003 0.02 
1 1 1 -13 25 12 o 36.56687 1.681463  188.8466       17.13255 26.30263      135.8  195.9373       36.10210 186.7855       19.46385 36.56523 3.579705 36.30490 1.925790 0.2603264      4.064844 0.10 
1 1 1 -13 25 13 o 19.08164 1.807519  51.89222       9.521400 23.53306      -61.3  70.88881       32.19099 50.07097       9.967375 21.06928 5.433385 18.71378 1.934219 2.355501       5.767398 0.05 
1 1 1 -13 25 14 o 23.66360 1.634244  79.41368       10.73823 35.91404      18.8   85.59365       32.80135 78.67186       11.36447 23.16912 5.195703 23.52857 1.741129 -0.3594475     5.479676 0.10 
1 1 1 -13 25 15 o 18.05307 1.902735  46.76046       9.452938 25.11229      -135.3 85.51726       31.24204 42.85473       9.917818 23.12281 4.983087 17.22278 2.104797 5.900030       5.409374 0.06 
1 1 1 -13 25 16 o 15.27456 3.184302  35.43338       13.14820 36.76430      177.4  0.000000       0.000000 35.43338       13.14820 ?        ?        15.27456 3.184302 ?              ?        0.07 
1 1 1 -13 25 17 o 16.69310 1.960974  40.36243       8.971548 5.291348      -132.8 67.92874       28.10241 37.23412       9.466931 20.17507 5.008825 15.95756 2.180366 4.217509       5.462812 0.01 
1 1 1 -13 25 18 o 16.20721 1.582628  37.70374       7.075136 25.73630      -165.7 52.38362       9.910850 22.44781       10.10344 19.03028 1.888944 12.05506 3.009323 6.975220       3.553046 0.06 
1 1 1 -13 25 19 o 16.08558 1.653455  37.38151       7.325179 17.44004      -7.5   49.67573       9.296042 17.24344       11.89752 18.50504 1.821623 10.59952 3.478572 7.905518       3.926675 0.05 
1 1 1 -13 25 20 o 27.60915 1.767822  110.4552       13.56484 25.04429      -4.0   110.4552       13.56484 0.000000       0.000000 27.60915 1.767822 ?        ?        ?              ?        0.11 
1 1 1 -13 25 21 o 17.59372 1.700624  45.15951       8.255347 23.15918      139.0  49.75550       10.03173 35.51749       14.53016 18.33585 1.990109 14.56721 3.592886 3.768644       4.107234 0.07 
1 1 1 -13 25 23 o 18.36042 2.163472  51.47372       10.88518 12.39850      59.7   67.47041       15.22426 34.74333       15.56948 20.57735 2.714232 13.75520 3.882594 6.822153       4.737256 0.05 
1 1 1 -13 25 24 o 15.04448 5.027442  52.40272       24.81953 13.63549      -81.2  0.000000       0.000000 52.40272       24.81953 ?        ?        15.04448 5.027442 ?              ?        0.04 
1 1 1 -13 25 25 o 6.843372 3.334351  -19.68921      20.58024 4.043443      -158.4 0.000000       0.000000 -19.68921      20.58024 ?        ?        6.843372 3.334351 ?              ?        0.00 
1 1 1 -13 26 1  o 31.30848 1.416710  137.8645       12.36024 40.20253      130.8  163.4834       29.27834 132.3084       13.63483 33.67764 3.148155 30.64129 1.598217 3.036348       3.530606 0.10 
1 1 1 -13 26 2  o 43.87586 1.318171  270.2746       16.14044 59.08021      20.7   272.1102       34.13948 269.7462       18.31683 43.64096 2.814975 43.80091 1.498983 -0.1599503     3.189206 0.21 
1 1 1 -13 26 3  o 52.93219 1.309392  392.9955       19.36423 26.16486      -136.4 437.5108       40.24496 379.5848       22.08931 55.45966 2.604584 51.96206 1.523190 3.497608       3.017278 0.12 
1 1 1 -13 26 4  o 19.15828 1.842282  52.15855       9.739638 8.015236      30.0   49.10789       29.05243 52.54482       10.33788 17.95604 5.373805 19.20966 1.953336 -1.253622      5.717806 0.01 
1 1 1 -13 26 5  o 47.32809 1.881636  316.1515       24.83126 21.76027      -42.2  250.9372       66.46997 326.7285       26.76932 40.23146 6.105026 48.08353 1.996993 -7.852070      6.423342 0.09 
1 1 1 -13 26 6  o 29.30502 1.557625  121.0549       12.70729 11.04389      -158.9 115.2898       38.86878 121.7448       13.44617 27.38044 5.272281 29.37349 1.645018 -1.993052      5.522955 0.03 
1 1 1 -13 26 7  o 20.12613 1.827086  57.55682       10.16193 35.58541      -178.2 41.81219       30.68196 59.49673       10.76978 16.80555 5.589123 20.45003 1.906941 -3.644484      5.905482 0.07 
1 1 1 -13 26 8  o 11.63392 2.667731  20.04356       8.485958 24.49887      -48.7  57.15154       30.08975 16.83711       8.844994 19.12738 5.397016 10.67154 2.894141 8.455847       6.124037 0.03 
1 1 1 -13 26 9  f 29.64200 1.511166  123.9296       12.47369 11.83457      159.3  136.2012       36.49048 122.3060       13.27327 30.03163 4.486337 29.42549 1.620779 0.6061420      4.770130 0.04 
1 1 1 -13 26 10 o 14.95689 2.244798  32.44664       9.091310 4.288082      33.3   77.19089       32.34351 28.60815       9.473247 22.08274 5.308181 13.96020 2.521603 8.122541       5.876671 0.01 
1 1 1 -13 26 11 o 5.350572 2.532040  -11.38360      10.03983 13.21494      -177.1 -49.86279      27.62698 -5.528640      10.77662 7.730578 3.787224 6.295422 2.850513 1.435157       4.740094 0.01 
1 1 1 -13 26 12 o 26.21378 1.490460  97.16611       10.87095 7.453414      160.5  114.8506       31.72723 94.81377       11.57140 27.41360 4.282414 25.86763 1.609067 1.545971       4.574731 0.02 
1 1 1 -13 26 13 o 24.40092 1.571424  84.44804       10.65603 17.48882      -16.0  177.7758       35.46978 75.18901       11.17212 34.42308 3.748540 22.97519 1.753719 11.44789       4.138488 0.05 
1 1 1 -13 26 14 o 25.81892 1.663100  94.82263       11.93304 24.89061      131.3  0.000000       0.000000 94.82263       11.93304 ?        ?        25.81892 1.663100 ?              ?        0.08 
1 1 1 -13 26 15 o 28.85924 1.477317  118.1603       11.87194 35.14666      -66.7  147.5068       33.23427 113.8678       12.71058 30.91530 3.936889 28.28641 1.615048 2.628893       4.255288 0.14 
1 1 1 -13 26 16 o 17.11903 2.610068  43.70180       12.08936 23.25186      127.4  71.99644       26.96422 36.58315       13.52491 20.81039 4.743492 15.38004 3.249455 5.430359       5.749754 0.06 
1 1 1 -13 26 17 o 7.508389 2.718864  7.244273       7.336681 7.185924      78.0   -1.184599      21.95423 8.303921       7.784203 9.420040 4.181063 7.888687 2.807337 1.531353       5.036112 0.01 
1 1 1 -13 26 18 o 13.81103 2.685554  29.30389       9.989393 32.39415      -34.8  0.000000       0.000000 29.30389       9.989393 ?        ?        13.81103 2.685554 ?              ?        0.07 
1 1 1 -13 26 19 o 24.76857 2.380177  91.89864       16.26852 9.155895      -156.1 0.000000       0.000000 91.89864       16.26852 ?        ?        24.76857 2.380177 ?              ?        0.04 
1 1 1 -13 26 20 o 18.35295 1.576601  48.91012       8.005962 26.82236      97.9   57.90967       9.647694 29.00747       14.34725 19.89418 1.753683 13.01267 3.744976 6.881503       4.135245 0.09 
1 1 1 -13 26 21 o 6.773425 3.067463  -2.972494      12.48569 3.043631      148.5  0.000000       0.000000 -2.972494      12.48569 ?        ?        6.773425 3.067463 ?              ?        0.00 
1 1 1 -13 26 23 o 10.28147 4.351728  18.12897       21.58004 14.77322      46.1   0.000000       0.000000 18.12897       21.58004 ?        ?        10.28147 4.351728 ?              ?        0.03 
1 1 1 -13 26 24 o 14.60186 4.890965  51.79161       23.48849 11.22682      -171.2 0.000000       0.000000 51.79161       23.48849 ?        ?        14.60186 4.890965 ?              ?        0.04 
1 1 1 -13 27 1  o 30.56592 1.425969  131.6190       12.14394 17.13866      114.9  110.5947       28.78667 136.1707       13.39414 27.26943 3.888383 31.06803 1.547962 -3.798601      4.185177 0.05 
1 1 1 -13 27 2  o 19.60308 4.113688  58.34461       21.81068 30.24527      -129.6 65.42246       27.89350 47.20828       34.98833 20.50649 4.929650 17.67161 5.969675 2.834881       7.741994 0.06 
1 1 1 -13 27 3  o 20.73847 1.747504  61.06825       10.03113 12.94376      63.0   74.40269       48.39275 60.46958       10.25384 21.42142 7.014746 20.62625 1.797255 0.7951717      7.241324 0.03 
1 1 1 -13 27 4  o 40.28710 1.756404  229.3732       19.72225 16.04886      -71.5  259.7914       38.34286 218.4301       22.99780 42.29906 3.269832 39.21312 2.106888 3.085941       3.889831 0.07 
1 1 1 -13 27 5  o 46.81890 1.334800  308.2403       17.44234 29.26970      95.1   353.1266       40.66628 298.1211       19.30861 49.49647 2.954131 46.00238 1.504334 3.494087       3.315103 0.14 
1 1 1 -13 27 6  o 10.79203 2.735131  17.31542       8.256094 9.458523      108.9  -27.93157      29.07834 21.28278       8.610446 9.217390 4.345943 11.97773 2.643876 -2.760336      5.086974 0.01 
1 1 1 -13 27 7  o 19.24719 1.843505  52.83730       9.792363 31.62578      -98.1  84.72361       30.13692 49.07339       10.35420 23.34384 4.781748 18.49982 2.036934 4.844017       5.197520 0.07 
1 1 1 -13 27 8  o 22.59365 1.719540  72.51214       10.77296 28.79190      72.9   76.35060       34.40917 72.09500       11.34324 21.71009 5.627081 22.50599 1.819464 -0.7959003     5.913924 0.07 
1 1 1 -13 27 9  o 31.98899 1.707325  145.0441       15.20378 26.72071      -62.6  164.4651       36.90721 141.0747       16.68530 33.00634 4.089661 31.49122 1.905331 1.515121       4.511720 0.10 
1 1 1 -13 27 10 o 22.24799 1.685442  70.39695       10.39855 16.85865      171.0  112.4443       32.63807 65.64666       10.97022 26.92581 4.497046 21.44056 1.849396 5.485252       4.862477 0.05 
1 1 1 -13 27 11 o 8.780215 2.785732  11.06600       7.671633 25.46181      60.8   45.43224       27.56885 8.181482       7.987105 16.79230 5.274781 7.995942 2.843878 8.796360       5.992575 0.03 
1 1 1 -13 27 12 o 38.96473 1.924681  216.8196       20.88791 16.37364      -10.0  253.4198       38.95361 202.0484       24.74652 41.20216 3.414531 37.39495 2.380958 3.807209       4.162690 0.08 
1 1 1 -13 27 13 o 16.50279 2.070648  39.59954       9.337544 27.97811      158.0  0.000000       0.000000 39.59954       9.337544 ?        ?        16.50279 2.070648 ?              ?        0.06 
1 1 1 -13 27 14 o 21.21783 1.702994  64.53808       10.01073 17.54653      -84.0  48.85064       29.01365 66.65804       10.66571 16.83903 5.425430 21.53767 1.788600 -4.698639      5.712651 0.05 
1 1 1 -13 27 15 o 9.439377 2.801436  13.49313       7.921305 5.439689      -42.0  7.675164       23.70518 14.22444       8.404420 10.67256 4.540848 9.678205 2.888860 0.9943581      5.381897 0.01 
1 1 1 -13 27 16 o 8.401478 2.792714  10.27690       7.660569 33.02225      84.2   29.56247       22.56849 7.765517       8.144093 13.36849 4.777640 7.779321 2.857222 5.589166       5.566827 0.04 
1 1 1 -13 27 17 o 12.11132 2.560698  22.63355       8.393526 6.929010      -121.5 0.000000       0.000000 22.63355       8.393526 ?        ?        12.11132 2.560698 ?              ?        0.01 
1 1 1 -13 27 18 o 7.233131 2.053889  7.900653       4.343757 15.53822      33.7   6.677366       4.732105 14.44928       10.94877 6.771029 2.191908 9.686281 3.337932 -2.915252      3.993275 0.02 
1 1 1 -13 27 19 o 20.06779 1.372929  57.99973       7.651283 8.198069      -154.0 84.34509       10.11265 22.72545       11.70151 24.14573 1.506548 11.63961 3.391750 12.50612       3.711287 0.03 
1 1 1 -13 27 20 o 13.33534 3.603464  31.24972       13.74164 10.84203      -163.9 0.000000       0.000000 31.24972       13.74164 ?        ?        13.33534 3.603464 ?              ?        0.03 
1 1 1 -13 27 21 o 10.50823 3.752773  19.74170       13.92201 15.51997      49.9   0.000000       0.000000 19.74170       13.92201 ?        ?        10.50823 3.752773 ?              ?        0.03 
1 1 1 -13 27 22 f 9.595956 4.178623  13.00137       20.98750 10.70327      -123.4 0.000000       0.000000 13.00137       20.98750 ?        ?        9.595956 4.178623 ?              ?        0.02 
1 1 1 -13 28 1  o 20.01429 1.702866  57.02538       9.431739 7.751605      120.4  61.03465       40.90634 56.80027       9.692905 19.27338 6.454476 19.96274 1.755763 -0.6893654     6.689019 0.02 
1 1 1 -13 28 2  o 14.15891 2.062250  29.05761       7.918433 30.35224      -52.5  63.41007       27.83285 26.03225       8.259757 19.93452 5.005235 13.32850 2.301229 6.606030       5.508905 0.04 
1 1 1 -13 28 3  o 26.93854 3.609945  108.3948       26.48646 11.61901      166.9  151.7272       40.11343 74.89922       35.26771 31.28070 4.738080 21.33303 5.776359 9.947666       7.470992 0.03 
1 1 1 -13 28 4  o 15.63913 2.068165  35.34941       8.815381 16.19404      23.7   10.50094       29.19769 37.84168       9.246905 12.30946 5.126105 16.18305 2.094207 -3.873596      5.537387 0.03 
1 1 1 -13 28 5  o 11.75488 2.504969  20.53699       7.975005 4.657202      -50.0  11.32465       27.83225 21.36101       8.324042 12.17694 5.031943 11.98050 2.564267 0.1964407      5.647647 0.01 
1 1 1 -13 28 6  o 7.761875 2.749151  7.699030       7.457004 14.94046      -111.8 14.17171       27.12234 7.169739       7.755905 12.37461 5.023308 7.681660 2.793473 4.692946       5.747792 0.01 
1 1 1 -13 28 7  o 26.92772 1.747596  103.1745       13.07673 9.413484      137.9  144.7759       36.07616 96.88174       14.03093 30.63359 4.336208 26.03380 1.943039 4.599783       4.751642 0.03 
1 1 1 -13 28 8  o 27.02216 1.610473  103.6979       12.10347 4.693958      33.1   122.9669       34.93289 101.0691       12.90268 27.92791 4.639714 26.63897 1.743188 1.288942       4.956375 0.02 
1 1 1 -13 28 9  o 12.98253 2.531919  25.12954       8.853775 1.715882      -152.0 21.21699       28.37934 25.55141       9.318892 13.22089 5.214694 13.06182 2.644408 0.1590738      5.846873 0.00 
1 1 1 -13 28 10 o 30.44274 1.443466  131.3650       12.24228 14.97295      -39.4  165.0953       33.19148 126.0537       13.17092 32.91845 3.671332 29.77386 1.589080 3.144581       4.000482 0.06 
1 1 1 -13 28 11 o 9.046476 2.884744  11.96342       8.218054 13.96399      119.3  0.000000       0.000000 11.96342       8.218054 ?        ?        9.046476 2.884744 ?              ?        0.02 
1 1 1 -13 28 12 o 23.47456 1.574216  78.69850       10.26490 11.54595      77.6   108.7586       32.14966 75.28624       10.83186 25.72391 4.644164 22.91478 1.704105 2.809128       4.946942 0.04 
1 1 1 -13 28 13 o 29.94136 1.405110  127.5349       11.72140 3.160040      -133.7 168.1318       32.56283 121.4916       12.56358 32.84345 3.607985 29.16585 1.547336 3.677601       3.925787 0.02 
1 1 1 -13 28 14 o 31.80371 1.992719  147.0500       17.61759 9.382325      -18.3  147.3731       30.98225 146.8957       21.41721 30.43133 3.721361 31.47278 2.455072 -1.041445      4.458240 0.05 
1 1 1 -13 28 15 o 11.56694 3.152376  21.37580       10.46363 15.63926      -162.1 58.47563       23.10306 11.80164       11.73638 18.23872 4.549254 9.246928 3.424031 8.991792       5.693830 0.03 
1 1 1 -13 28 16 o 13.51107 2.876548  28.83544       10.52527 7.631156      40.8   47.15099       20.11859 21.93345       12.35022 16.32502 4.337598 11.55161 3.513958 4.773409       5.582353 0.02 
1 1 1 -13 28 17 o 10.56118 2.517254  17.50773       7.322048 13.70720      -38.2  15.34269       16.49396 18.03911       8.171336 10.24732 3.995125 10.64265 2.733820 -0.3953333     4.840950 0.03 
1 1 1 -13 28 18 o 6.735410 2.075715  6.827877       4.291550 15.61129      -170.7 9.776247       4.885953 -3.126285      8.977610 7.945980 2.149358 5.728300 2.596918 2.217680       3.371012 0.02 
1 1 1 -13 28 19 o 8.689388 3.409681  10.65535       12.07843 15.81860      -169.9 0.000000       0.000000 10.65535       12.07843 ?        ?        8.689388 3.409681 ?              ?        0.03 
1 1 1 -13 28 20 o 14.03268 3.659997  36.23975       14.49636 19.94374      14.5   0.000000       0.000000 36.23975       14.49636 ?        ?        14.03268 3.659997 ?              ?        0.06 
1 1 1 -13 28 21 o 10.45300 4.453640  20.75866       22.85900 5.751951      -120.3 0.000000       0.000000 20.75866       22.85900 ?        ?        10.45300 4.453640 ?              ?        0.01 
1 1 1 -13 28 22 o 8.390994 3.866633  3.869093       20.99621 7.005400      -121.2 0.000000       0.000000 3.869093       20.99621 ?        ?        8.390994 3.866633 ?              ?        0.01 
1 1 1 -13 29 1  f 21.60929 1.670842  66.63947       10.00927 1.055491      -43.2  94.49294       36.65590 64.39533       10.40468 23.58547 5.639194 21.21232 1.771785 2.373148       5.910985 0.00 
1 1 1 -13 29 2  o 26.27504 2.234234  99.80912       16.24607 10.54840      -163.9 93.19434       38.44323 101.2473       17.92538 23.22321 5.910882 26.37143 2.461326 -3.148212      6.402863 0.03 
1 1 1 -13 29 3  o 23.01377 1.629417  75.45981       10.40911 24.82313      33.8   101.5904       29.58634 71.76850       11.12005 25.40575 4.322879 22.39506 1.792175 3.010689       4.679655 0.07 
1 1 1 -13 29 4  o 5.235808 2.345335  -2.789947      7.074967 19.23390      -37.7  -2.226009      26.23171 -2.834188      7.347246 10.34271 4.581491 5.342605 2.391840 5.000107       5.168264 0.01 
1 1 1 -13 29 5  o 12.47926 4.494053  22.33792       20.01073 25.41409      -78.2  -0.7241081E-01 26.74530 50.83675       30.16038 10.61285 4.666701 17.35659 5.525455 -6.743742      7.232479 0.04 
1 1 1 -13 29 6  f 10.89665 2.882959  18.05729       8.911427 29.20613      90.3   20.94963       30.02561 17.77791       9.331909 13.23219 5.315916 10.81096 2.989341 2.421231       6.098780 0.04 
1 1 1 -13 29 7  o 6.824708 2.748759  3.575843       8.049991 29.33838      -158.7 11.41631       28.80478 2.911611       8.384050 11.98553 5.047956 6.784870 2.778268 5.200658       5.761999 0.02 
1 1 1 -13 29 8  o 9.687499 2.952065  14.07381       8.711220 28.61539      3.7    -42.70134      26.86266 20.74609       9.208880 7.702543 3.765225 11.64303 2.853521 -3.940490      4.724351 0.04 
1 1 1 -13 29 9  o 7.817404 2.858080  7.705458       8.134484 15.84700      121.0  5.576383       25.86324 7.939192       8.569370 10.83557 4.678765 7.965896 2.930009 2.869675       5.520489 0.02 
1 1 1 -13 29 10 o 9.294884 2.927244  12.93495       8.485093 9.976665      96.8   0.000000       0.000000 12.93495       8.485093 ?        ?        9.294884 2.927244 ?              ?        0.01 
1 1 1 -13 29 11 o 11.20874 2.660892  19.34012       8.207551 15.97125      -61.5  4.638710       25.83690 20.99019       8.655910 10.56195 4.617091 11.66891 2.707482 -1.106957      5.352381 0.03 
1 1 1 -13 29 12 o 7.220850 2.670816  6.525431       7.137240 4.728747      147.4  -4.361801      25.01229 7.490495       7.446854 9.514193 4.321704 7.550172 2.738468 1.964021       5.116282 0.01 
1 1 1 -13 29 13 o 9.709953 2.740743  14.69017       7.758345 11.19543      30.3   22.13366       23.29964 13.76194       8.227881 12.05868 4.734516 9.424568 2.868410 2.634110       5.535649 0.02 
1 1 1 -13 29 14 o 22.52044 1.584978  73.30012       9.908970 19.81022      175.0  95.96343       24.73911 68.96944       10.81435 24.06277 3.806298 21.73894 1.796564 2.323837       4.208984 0.08 
1 1 1 -13 29 15 o 10.14906 3.466506  16.50001       11.80140 6.066110      -98.2  14.11665       18.57350 18.11369       15.28299 10.26699 4.160888 10.65472 3.913930 -0.3877306     5.712428 0.01 
1 1 1 -13 29 16 o 5.370353 2.462902  -4.264549      8.378768 16.07286      7.3    0.7276033      13.23388 -7.604505      10.82465 7.436213 3.275800 5.783365 2.702768 1.652848       4.246860 0.01 
1 1 1 -13 29 17 o 6.855639 2.531926  6.351614       6.410011 5.162400      125.9  8.639574       12.47441 5.530743       7.471934 8.404337 3.408518 6.858643 2.684608 1.545694       4.338792 0.01 
1 1 1 -13 29 18 o 10.91242 2.952464  20.15934       9.218069 4.234640      -105.5 0.000000       0.000000 20.15934       9.218069 ?        ?        10.91242 2.952464 ?              ?        0.01 
1 1 1 -13 29 19 o 13.05282 3.630178  31.82392       13.71805 3.913504      -56.5  0.000000       0.000000 31.82392       13.71805 ?        ?        13.05282 3.630178 ?              ?        0.01 
1 1 1 -13 29 20 o 9.231661 4.088602  11.67412       20.88206 2.892295      89.7   0.000000       0.000000 11.67412       20.88206 ?        ?        9.231661 4.088602 ?              ?        0.01 
1 1 1 -13 29 21 o 7.469600 3.559525  -6.689749      20.53476 7.711456      -34.0  0.000000       0.000000 -6.689749      20.53476 ?        ?        7.469600 3.559525 ?              ?        0.01 
1 1 1 -13 30 1  o 15.23058 3.177228  36.00658       13.08189 16.40668      12.3   -11.99495      30.87846 46.50680       14.44200 10.13102 4.675850 17.40833 3.082114 -7.277305      5.600268 0.03 
1 1 1 -13 30 2  o 25.67298 1.643489  94.37409       11.72646 17.87736      -131.3 127.3974       39.75373 91.22682       12.27254 26.96822 5.463570 25.19690 1.754274 1.771324       5.738298 0.06 
1 1 1 -13 30 3  o 43.82806 1.553487  273.7467       18.99255 8.224389      167.6  0.000000       0.000000 273.7467       18.99255 ?        ?        43.82806 1.553487 ?              ?        0.05 
1 1 1 -13 30 4  o 9.669839 2.882157  14.20247       8.370197 28.26885      -56.6  15.83388       22.79368 13.94819       8.998898 11.54017 4.633236 9.624790 3.012238 1.915383       5.526342 0.04 
1 1 1 -13 30 5  o 14.34394 2.503606  30.95607       9.668536 24.30560      -164.1 -12.61370      28.64307 36.55886       10.27140 9.670585 4.477452 15.64588 2.428419 -5.975299      5.093604 0.05 
1 1 1 -13 30 6  o 7.827655 2.953921  7.312238       8.819186 18.93944      62.3   -39.56940      26.17145 13.31778       9.367039 7.615146 3.721208 9.451800 3.085642 -1.836654      4.834105 0.02 
1 1 1 -13 30 7  o 14.55500 3.090589  33.11760       12.17916 15.78200      65.0   36.66663       27.62741 32.26153       13.56877 14.57673 5.276361 14.19815 3.454041 0.3785820      6.306376 0.04 
1 1 1 -13 30 8  o 13.51415 2.822577  28.28219       10.31292 9.068069      160.7  0.000000       0.000000 28.28219       10.31292 ?        ?        13.51415 2.822577 ?              ?        0.02 
1 1 1 -13 30 9  o 6.756669 2.749010  3.559761       8.144363 7.789817      21.5   -4.440099      25.26849 4.487177       8.603505 9.535298 4.336184 7.083724 2.845661 2.451575       5.186548 0.01 
1 1 1 -13 30 10 o 12.64928 2.602206  24.70272       8.889363 10.43259      -151.0 13.17898       24.93634 26.38034       9.514442 11.11587 4.690046 13.03869 2.700706 -1.922827      5.412055 0.02 
1 1 1 -13 30 11 o 11.34183 2.683325  20.14378       8.369203 1.799896      99.8   23.31768       25.83973 19.77180       8.846047 12.28600 4.932963 11.18469 2.829265 1.101303       5.686727 0.00 
1 1 1 -13 30 12 o 8.333165 2.810989  10.36739       7.757810 10.49343      -18.9  18.37151       22.12126 9.244942       8.283923 11.25357 4.548066 8.084466 2.893934 3.169100       5.390710 0.02 
1 1 1 -13 30 13 o 4.258853 2.075961  -13.16244      8.001376 6.740658      -168.5 -22.91664      17.43858 -10.56132      9.005255 6.390481 3.103559 4.884521 2.335749 1.505960       3.884302 0.00 
1 1 1 -13 30 14 o 12.04185 2.399808  22.66016       7.790285 3.922227      34.1   28.43573       18.13391 21.35302       8.626919 12.41501 4.294971 11.52038 2.723502 0.8946352      5.085690 0.01 
1 1 1 -13 30 15 o 9.755348 2.643992  15.41201       7.384852 7.700001      -162.7 41.53641       16.82497 9.178096       8.218860 15.05395 3.951161 7.911029 2.875821 7.142919       4.886924 0.02 
1 1 1 -13 30 16 o 13.11565 2.626743  27.86905       9.289506 7.955749      62.0   0.000000       0.000000 27.86905       9.289506 ?        ?        13.11565 2.626743 ?              ?        0.02 
1 1 1 -13 30 17 o 13.35095 3.296437  31.58677       12.22156 2.138169      -125.9 0.000000       0.000000 31.58677       12.22156 ?        ?        13.35095 3.296437 ?              ?        0.01 
1 1 1 -13 30 18 o 10.95687 3.691890  23.11790       13.38196 7.036580      -70.6  0.000000       0.000000 23.11790       13.38196 ?        ?        10.95687 3.691890 ?              ?        0.02 
1 1 1 -13 30 19 o 14.65882 4.984710  55.66834       24.39790 13.13995      94.5   0.000000       0.000000 55.66834       24.39790 ?        ?        14.65882 4.984710 ?              ?        0.05 
1 1 1 -13 30 20 f 12.22690 4.785687  41.00169       23.74366 8.189207      -110.4 0.000000       0.000000 41.00169       23.74366 ?        ?        12.22690 4.785687 ?              ?        0.03 
1 1 1 -13 30 21 o 7.112597 3.444501  -10.12152      21.08851 2.755556      143.4  0.000000       0.000000 -10.12152      21.08851 ?        ?        7.112597 3.444501 ?              ?        0.00 
1 1 1 -13 31 1  o 16.84929 1.941104  41.62244       8.970992 6.372377      -5.4   40.33824       21.17104 41.90348       9.904114 15.18025 4.597259 16.81599 2.157718 -1.635742      5.078438 0.02 
1 1 1 -13 31 2  o 9.664747 2.891491  14.43832       8.412314 25.81315      129.4  23.03931       21.54336 12.89093       9.137759 12.19804 4.613757 9.256606 3.049089 2.941435       5.530253 0.04 
1 1 1 -13 31 3  o 4.411554 2.119805  -10.34751      7.618735 24.12107      -92.7  -21.40796      27.64105 -9.438136      7.925751 8.751319 4.158779 4.634581 2.209339 4.116738       4.709206 0.01 
1 1 1 -13 31 4  o 18.65786 1.998239  51.13003       10.25441 6.741853      160.1  107.6318       29.36913 43.28559       10.94312 25.26760 4.315027 16.98325 2.370786 8.284349       4.923422 0.02 
1 1 1 -13 31 5  o 24.55647 1.748891  87.36659       11.92031 7.098709      -145.5 77.51553       29.86635 89.23319       13.00070 20.43275 5.214936 24.74240 1.895100 -4.309650      5.548600 0.03 
1 1 1 -13 31 6  o 7.392061 2.953794  5.331642       9.218969 33.63177      19.2   0.000000       0.000000 5.331642       9.218969 ?        ?        7.392061 2.953794 ?              ?        0.04 
1 1 1 -13 31 7  o 10.95433 3.033110  19.16359       9.599925 24.97679      136.9  73.73429       26.72604 11.07972       10.28642 20.14307 4.814565 8.853127 3.217424 11.28994       5.790669 0.05 
1 1 1 -13 31 8  o 15.76486 3.959198  42.69193       17.41215 13.33357      -96.9  78.58498       26.33342 14.80797       23.21022 20.90487 4.630749 10.95432 4.566760 9.950543       6.503778 0.04 
1 1 1 -13 31 9  o 9.180255 3.043976  13.04772       9.102430 13.89001      -33.9  7.820303       22.76550 14.04244       9.930782 10.03981 4.362179 9.489625 3.180254 0.5501833      5.398390 0.02 
1 1 1 -13 31 10 o 9.012255 2.897949  12.72184       8.280587 8.534461      179.4  17.90363       20.78242 11.74396       9.028179 10.95133 4.414555 8.786421 3.030925 2.164907       5.354886 0.01 
1 1 1 -13 31 11 o 7.322054 2.822299  6.612742       8.160584 8.186896      -123.2 4.965272       20.28287 6.930937       8.913890 9.209251 4.056206 7.544681 2.938255 1.664570       5.008607 0.01 
1 1 1 -13 31 12 o 5.505035 2.533232  -4.633032      8.967981 5.701397      -0.6   -15.45345      18.56003 -1.337335      10.24307 7.036996 3.361835 6.352812 2.835512 0.6841841      4.397962 0.01 
1 1 1 -13 31 13 o 6.411488 2.611761  3.809365       7.362146 4.814572      -114.9 18.86040       18.50941 0.9806820      8.024197 10.55893 4.196533 6.029174 2.604747 4.529757       4.939190 0.01 
1 1 1 -13 31 14 o 6.979020 2.664518  6.456917       7.226591 11.55665      34.8   10.64096       16.85937 5.515141       7.998656 9.110569 3.850808 6.903899 2.753818 2.206670       4.734157 0.02 
1 1 1 -13 31 15 o 7.186317 2.784807  6.925498       7.976417 0.3129338     -46.5  0.000000       0.000000 6.925498       7.976417 ?        ?        7.186317 2.784807 ?              ?        0.00 
1 1 1 -13 31 16 o 7.762640 2.841000  9.407916       8.040704 1.721783      -63.6  0.000000       0.000000 9.407916       8.040704 ?        ?        7.762640 2.841000 ?              ?        0.00 
1 1 1 -13 31 17 o 7.031446 2.761367  6.818266       7.927484 11.18409      -103.8 0.000000       0.000000 6.818266       7.927484 ?        ?        7.031446 2.761367 ?              ?        0.02 
1 1 1 -13 31 18 o 9.286396 3.593155  16.40934       13.26403 6.430134      106.1  0.000000       0.000000 16.40934       13.26403 ?        ?        9.286396 3.593155 ?              ?        0.01 
1 1 1 -13 31 20 o 7.546836 3.601704  -1.842307      21.18793 2.919385      -117.8 0.000000       0.000000 -1.842307      21.18793 ?        ?        7.546836 3.601704 ?              ?        0.00 
1 1 1 -13 32 1  o 19.16935 1.959445  54.35541       10.34678 16.01608      -122.0 42.18016       19.28086 59.27968       12.26192 15.30057 4.321276 19.85686 2.249825 -4.556293      4.871872 0.05 
1 1 1 -13 32 2  o 5.663697 2.541054  -2.410526      8.341305 8.784561      74.6   18.20727       22.68370 -5.634388      8.969766 11.22489 4.579969 5.438164 2.513540 5.786730       5.224366 0.01 
1 1 1 -13 32 3  o 7.677586 3.007225  6.837923       9.381072 6.793153      11.1   0.000000       0.000000 6.837923       9.381072 ?        ?        7.677586 3.007225 ?              ?        0.01 
1 1 1 -13 32 4  o 6.350038 2.721892  1.184947       8.631575 20.40413      -148.7 14.45658       24.37737 -0.7174811     9.229513 10.87113 4.614265 6.214549 2.736725 4.656579       5.364803 0.02 
1 1 1 -13 32 5  o 13.65861 2.568677  29.13562       9.442571 18.92907      65.2   60.38535       25.28231 24.06994       10.17918 17.60795 4.939687 12.16433 3.011339 5.443615       5.785212 0.05 
1 1 1 -13 32 6  o 15.09874 2.429993  35.18462       9.902964 4.154610      -19.7  -2.278296      24.04349 42.83833       10.86758 9.138425 4.183924 16.70735 2.396707 -7.568923      4.821765 0.01 
1 1 1 -13 32 7  o 9.829745 3.080710  15.72011       9.409293 8.393461      -76.6  20.96873       22.58178 14.61740       10.35063 11.33797 4.590478 9.552835 3.246762 1.785131       5.622628 0.02 
1 1 1 -13 32 8  o 22.44914 1.869838  74.72019       11.62136 9.475544      -112.4 115.6526       26.06379 64.56306       12.98342 26.00829 3.690353 20.55867 2.299747 5.449623       4.348281 0.04 
1 1 1 -13 32 9  o 5.500599 2.494927  -2.940063      8.298771 4.865806      -75.0  13.90658       19.74369 -6.555093      9.145926 10.04996 4.202486 5.320839 2.485877 4.729123       4.882671 0.00 
1 1 1 -13 32 10 o 10.07874 4.228887  14.77359       20.09632 5.483305      89.3   14.77359       20.09632 0.000000       0.000000 10.07874 4.228887 ?        ?        ?              ?        0.01 
1 1 1 -13 32 11 o 6.352864 2.711573  2.169192       8.500518 1.322673      -129.6 -29.33330      20.12369 9.011107       9.378296 6.428314 3.165738 7.948457 3.035203 -1.520143      4.385699 0.00 
1 1 1 -13 32 12 o 8.521141 2.882503  11.83451       8.157665 9.574708      -69.1  32.46524       19.21225 7.296864       9.010236 12.49422 4.413877 7.467536 2.940483 5.026683       5.303655 0.02 
1 1 1 -13 32 13 o 12.70393 2.895071  27.41839       10.04595 5.675090      65.7   0.000000       0.000000 27.41839       10.04595 ?        ?        12.70393 2.895071 ?              ?        0.02 
1 1 1 -13 32 14 f 6.245084 2.653543  2.767441       8.076432 1.683591      -73.6  0.000000       0.000000 2.767441       8.076432 ?        ?        6.245084 2.653543 ?              ?        0.00 
1 1 1 -13 32 15 o 10.45693 2.859786  19.21210       8.594031 9.116671      88.9   0.000000       0.000000 19.21210       8.594031 ?        ?        10.45693 2.859786 ?              ?        0.02 
1 1 1 -13 32 16 o 6.484001 2.693231  4.489584       8.030068 6.684976      -76.0  0.000000       0.000000 4.489584       8.030068 ?        ?        6.484001 2.693231 ?              ?        0.01 
1 1 1 -13 32 17 o 9.082522 3.568642  15.97073       13.24586 2.811404      -131.3 0.000000       0.000000 15.97073       13.24586 ?        ?        9.082522 3.568642 ?              ?        0.01 
1 1 1 -13 32 18 o 7.826036 3.692849  1.976560       21.07123 9.476674      111.4  0.000000       0.000000 1.976560       21.07123 ?        ?        7.826036 3.692849 ?              ?        0.02 
1 1 1 -13 32 19 o 8.024057 3.775522  5.540098       21.74474 5.653209      -32.7  0.000000       0.000000 5.540098       21.74474 ?        ?        8.024057 3.775522 ?              ?        0.01 
1 1 1 -13 33 1  o 18.62870 2.270273  53.07799       11.57227 9.631669      -40.6  28.16837       25.25545 59.69774       13.01945 12.19384 4.883407 19.65510 2.422032 -7.461259      5.451046 0.03 
1 1 1 -13 33 2  o 13.50246 4.435714  35.30655       19.34360 7.950281      4.3    48.83154       24.18252 11.27881       32.23218 15.30857 4.954973 10.85428 4.920727 4.454290       6.983216 0.02 
1 1 1 -13 33 3  o 9.485963 3.357982  14.54952       11.12435 11.10747      133.7  0.000000       0.000000 14.54952       11.12435 ?        ?        9.485963 3.357982 ?              ?        0.02 
1 1 1 -13 33 4  o 8.484319 3.162885  10.64282       10.04612 1.759374      175.2  10.37933       23.97758 10.69892       11.06406 10.01244 4.410074 8.611775 3.294698 1.400664       5.504888 0.00 
1 1 1 -13 33 5  o 5.396982 2.524541  -6.740129      9.480396 7.642850      171.2  3.406940       23.04682 -8.806847      10.40115 9.215339 4.171000 5.472295 2.585918 3.743043       4.907567 0.01 
1 1 1 -13 33 6  o 11.59093 3.071394  22.76901       10.10449 13.50205      -93.8  61.39750       24.04880 14.48755       11.13507 17.20697 4.814251 9.395345 3.356102 7.811625       5.868598 0.03 
1 1 1 -13 33 7  o 9.693285 3.141855  15.87599       9.720778 14.06266      -15.1  41.21176       22.59384 10.12086       10.76839 13.82719 4.793584 8.375710 3.238408 5.451480       5.784957 0.03 
1 1 1 -13 33 8  f 6.345555 2.843369  -1.065310      10.40801 4.001602      93.5   -0.5748257     20.49766 -1.235700      12.08134 8.368086 3.843056 6.746147 3.039742 1.621939       4.899909 0.00 
1 1 1 -13 33 9  o 10.76239 3.063805  20.03066       9.653483 4.896157      -131.0 8.393220       21.35850 23.01827       10.82191 9.237866 4.110683 11.42008 3.241565 -2.182214      5.235023 0.01 
1 1 1 -13 33 10 o 8.262151 3.039348  10.84926       9.221330 5.627441      89.3   15.79338       19.40050 9.406257       10.48097 9.800243 4.135988 8.062968 3.172484 1.737275       5.212585 0.01 
1 1 1 -13 33 11 o 7.884576 2.990012  9.549543       9.061866 4.174367      173.0  20.68227       20.28269 6.773129       10.12901 10.31931 4.282791 7.440143 3.050967 2.879166       5.258393 0.01 
1 1 1 -13 33 12 o 10.13648 3.999226  20.41491       16.69571 2.486630      2.5    0.000000       0.000000 20.41491       16.69571 ?        ?        10.13648 3.999226 ?              ?        0.01 
1 1 1 -13 33 13 o 7.106086 2.881077  6.575048       8.909224 3.756002      154.3  0.000000       0.000000 6.575048       8.909224 ?        ?        7.106086 2.881077 ?              ?        0.01 
1 1 1 -13 33 14 o 7.168639 2.866103  7.250317       8.684587 5.062982      -32.7  0.000000       0.000000 7.250317       8.684587 ?        ?        7.168639 2.866103 ?              ?        0.01 
1 1 1 -13 33 15 o 8.035780 2.921160  11.27050       8.480048 14.09308      175.4  0.000000       0.000000 11.27050       8.480048 ?        ?        8.035780 2.921160 ?              ?        0.03 
1 1 1 -13 33 16 o 6.024561 2.847961  -5.479331      12.63812 10.54262      -1.9   0.000000       0.000000 -5.479331      12.63812 ?        ?        6.024561 2.847961 ?              ?        0.01 
1 1 1 -13 33 17 o 9.408889 4.219834  21.78991       22.98086 4.965073      109.8  0.000000       0.000000 21.78991       22.98086 ?        ?        9.408889 4.219834 ?              ?        0.01 
1 1 1 -13 34 1  o 7.194362 3.055490  4.065219       10.70009 10.84796      172.1  0.000000       0.000000 4.065219       10.70009 ?        ?        7.194362 3.055490 ?              ?        0.01 
1 1 1 -13 34 2  o 7.307232 3.041662  5.284318       10.27353 7.017519      -9.2   9.913357       22.41447 4.053228       11.55921 9.530927 4.227776 7.354539 3.151104 2.176388       5.272906 0.01 
1 1 1 -13 34 3  f 7.548980 3.084094  6.646506       10.30214 5.021258      -175.6 25.78122       23.64566 2.163234       11.44559 11.29413 4.649680 7.029656 3.073001 4.264473       5.573406 0.01 
1 1 1 -13 34 4  o 11.07112 4.973680  23.05032       32.07339 8.310681      154.1  0.000000       0.000000 23.05032       32.07339 ?        ?        11.07112 4.973680 ?              ?        0.02 
1 1 1 -13 34 5  o 6.071045 2.708805  -0.5851886     9.339552 7.592346      11.2   11.06110       21.22212 -3.382572      10.40090 9.409339 4.146513 5.989725 2.745874 3.419614       4.973268 0.01 
1 1 1 -13 34 6  o 11.30279 3.167674  22.69926       10.40229 13.14311      -109.0 14.92828       22.80224 24.74154       11.68955 9.850753 4.321000 11.62941 3.390370 -1.778654      5.492327 0.03 
1 1 1 -13 34 7  o 5.969512 2.672958  -0.7321653     9.180064 3.482155      57.6   -1.976560      20.22000 -0.4090668     10.30314 7.989895 3.720644 6.314250 2.829200 1.675644       4.674138 0.00 
1 1 1 -13 34 8  o 7.469601 3.004157  7.452889       9.600439 5.319883      71.5   40.81071       21.03938 -1.319304      10.78917 13.22574 4.623237 6.288821 2.849382 6.936920       5.430773 0.01 
1 1 1 -13 34 9  o 6.440794 2.782453  2.581674       9.155617 5.989998      165.9  -12.30242      19.01407 7.074364       10.44641 6.950848 3.342249 7.482533 3.086516 -0.5316858     4.549418 0.01 
1 1 1 -13 34 10 o 8.378117 3.255458  11.66059       10.92300 1.678794      -60.3  0.000000       0.000000 11.66059       10.92300 ?        ?        8.378117 3.255458 ?              ?        0.00 
1 1 1 -13 34 11 o 5.757931 2.660076  -3.308194      10.02871 3.538015      50.8   0.000000       0.000000 -3.308194      10.02871 ?        ?        5.757931 2.660076 ?              ?        0.00 
1 1 1 -13 34 12 o 10.61908 3.239084  21.64499       10.48413 5.049026      174.1  0.000000       0.000000 21.64499       10.48413 ?        ?        10.61908 3.239084 ?              ?        0.01 
1 1 1 -13 34 13 o 16.13181 2.479120  43.85609       10.81654 6.117507      -158.7 0.000000       0.000000 43.85609       10.81654 ?        ?        16.13181 2.479120 ?              ?        0.03 
1 1 1 -13 34 15 o 4.929328 2.431139  -17.47354      12.01745 5.121956      -27.1  0.000000       0.000000 -17.47354      12.01745 ?        ?        4.929328 2.431139 ?              ?        0.01 
1 1 1 -13 35 1  o 8.636024 3.184971  12.46915       10.13690 6.852263      -126.3 56.81417       23.24580 2.056359       11.26434 15.61923 4.833976 6.874428 3.025501 8.744806       5.702717 0.01 
1 1 1 -13 35 2  o 7.541259 3.069522  7.365069       10.15929 5.719793      88.7   -4.237669      23.53648 10.02180       11.26250 8.200348 3.879506 8.187246 3.267051 0.1310158E-01  5.071902 0.01 
1 1 1 -13 35 3  o 11.18224 3.221273  22.78841       10.61035 1.218738      171.8  20.79685       23.12280 23.31960       11.94181 10.27671 4.430615 11.10549 3.469162 -0.8287830     5.627205 0.00 
1 1 1 -13 35 4  o 9.082157 3.257145  14.63314       10.49905 4.585516      -108.7 46.78814       23.84356 6.898978       11.69374 13.56601 4.902936 7.641922 3.217312 5.924088       5.864288 0.01 
1 1 1 -13 35 5  o 8.336730 3.432052  10.46727       12.88241 8.398093      45.9   26.90795       22.18597 2.104511       15.82316 10.85408 4.489656 7.600744 3.446533 3.253332       5.660000 0.01 
1 1 1 -13 35 6  o 8.370872 3.169312  11.85942       10.17151 4.374928      -159.8 -13.42915      21.80726 18.89078       11.49896 7.250486 3.509224 9.956888 3.421172 -2.706402      4.900926 0.01 
1 1 1 -13 35 7  o 7.217139 2.979331  6.648314       9.743505 8.542619      -122.2 -7.461276      20.95985 10.53794       11.00487 7.447458 3.561909 8.105361 3.231095 -0.6579032     4.809072 0.01 
1 1 1 -13 35 8  f 11.05182 3.467674  24.20512       11.91811 5.189675      -4.3   0.000000       0.000000 24.20512       11.91811 ?        ?        11.05182 3.467674 ?              ?        0.01 
1 1 1 -13 35 9  o 7.744141 3.157760  9.255397       10.77493 6.779901      154.3  0.000000       0.000000 9.255397       10.77493 ?        ?        7.744141 3.157760 ?              ?        0.01 
1 1 1 -13 35 10 o 11.78449 3.395730  27.59358       11.78915 8.518603      23.2   0.000000       0.000000 27.59358       11.78915 ?        ?        11.78449 3.395730 ?              ?        0.03 
1 1 1 -13 35 11 o 8.099269 3.215529  11.58095       10.85605 5.395522      -156.7 0.000000       0.000000 11.58095       10.85605 ?        ?        8.099269 3.215529 ?              ?        0.01 
1 1 1 -13 35 12 o 10.01484 3.302311  20.29163       10.71754 2.725513      94.1   0.000000       0.000000 20.29163       10.71754 ?        ?        10.01484 3.302311 ?              ?        0.01 
1 1 1 -12 0  1  o 152.1350 2.636030  3236.523       111.9686 15.26949      180.0  3236.523       111.9686 3236.523       111.9686 152.1350 2.636030 152.1350 2.636030 0.000000       0.000000 0.03 
1 1 1 -12 0  3  o 81.77771 1.898780  935.7885       43.33026 22.33941      180.0  935.7885       43.33026 935.7885       43.33026 81.77771 1.898780 81.77771 1.898780 0.000000       0.000000 0.02 
1 1 1 -12 0  4  o 527.7288 11.03649  39034.68       1625.638 22.94488      180.0  39034.68       1625.638 39034.68       1625.638 527.7288 11.03649 527.7288 11.03649 0.000000       0.000000 0.16 
1 1 1 -12 0  5  o 136.2341 2.414727  2595.402       91.84527 179.1314      0.0    2595.402       91.84527 2595.402       91.84527 136.2341 2.414727 136.2341 2.414727 0.000000       0.000000 0.33 
1 1 1 -12 0  6  f 77.83678 1.827177  847.8000       39.68584 122.9874      180.0  847.8000       39.68584 847.8000       39.68584 77.83678 1.827177 77.83678 1.827177 0.000000       0.000000 0.14 
1 1 1 -12 0  7  o 36.07732 1.769062  183.1421       17.73330 32.92073      0.0    183.1421       17.73330 183.1421       17.73330 36.07732 1.769062 36.07732 1.769062 0.000000       0.000000 0.02 
1 1 1 -12 0  8  o 481.9578 7.131585  32503.32       959.8239 26.80224      180.0  32503.32       959.8239 32503.32       959.8239 481.9578 7.131585 481.9578 7.131585 0.000000       0.000000 0.19 
1 1 1 -12 0  9  o 318.0459 6.816302  14164.39       605.0608 45.55951      0.0    14164.39       605.0608 14164.39       605.0608 318.0459 6.816302 318.0459 6.816302 0.000000       0.000000 0.24 
1 1 1 -12 0  10 o 202.4442 3.236410  5731.059       182.9487 71.27512      180.0  5731.059       182.9487 5731.059       182.9487 202.4442 3.236410 202.4442 3.236410 0.000000       0.000000 0.25 
1 1 1 -12 0  11 o 598.0856 8.799220  50110.56       1469.625 58.83311      0.0    50110.56       1469.625 50110.56       1469.625 598.0856 8.799220 598.0856 8.799220 0.000000       0.000000 0.58 
1 1 1 -12 0  12 o 162.8603 2.734010  3709.261       124.3226 23.50633      0.0    3709.261       124.3226 3709.261       124.3226 162.8603 2.734010 162.8603 2.734010 0.000000       0.000000 0.08 
1 1 1 -12 0  13 o 37.19323 1.813305  194.6470       18.74023 136.7381      180.0  194.6470       18.74023 194.6470       18.74023 37.19323 1.813305 37.19323 1.813305 0.000000       0.000000 0.11 
1 1 1 -12 0  14 o 204.3770 3.270935  5843.037       186.6654 63.46466      0.0    5843.037       186.6654 5843.037       186.6654 204.3770 3.270935 204.3770 3.270935 0.000000       0.000000 0.31 
1 1 1 -12 0  15 o 58.41048 1.682465  477.8929       27.40509 5.922983      180.0  477.8929       27.40509 477.8929       27.40509 58.41048 1.682465 58.41048 1.682465 0.000000       0.000000 0.01 
1 1 1 -12 0  16 o 132.8349 2.365208  2468.619       87.71660 6.727603      180.0  2468.619       87.71660 2468.619       87.71660 132.8349 2.365208 132.8349 2.365208 0.000000       0.000000 0.03 
1 1 1 -12 0  17 o 73.41351 1.775357  754.5165       36.36624 94.20810      180.0  754.5165       36.36624 754.5165       36.36624 73.41351 1.775357 73.41351 1.775357 0.000000       0.000000 0.26 
1 1 1 -12 0  18 o 99.33250 2.004768  1380.918       55.58621 15.24756      180.0  1380.918       55.58621 1380.918       55.58621 99.33250 2.004768 99.33250 2.004768 0.000000       0.000000 0.06 
1 1 1 -12 0  19 o 111.7864 3.518497  1754.651       109.6429 61.93015      0.0    1754.651       109.6429 1754.651       109.6429 111.7864 3.518497 111.7864 3.518497 0.000000       0.000000 0.28 
1 1 1 -12 0  20 o 9.997035 3.494283  18.29840       8.830297 97.85806      0.0    18.29840       8.830297 18.29840       8.830297 9.997035 3.494283 9.997035 3.494283 0.000000       0.000000 0.04 
1 1 1 -12 0  21 o 204.6689 3.286059  5870.854       187.7957 13.23980      180.0  5870.854       187.7957 5870.854       187.7957 204.6689 3.286059 204.6689 3.286059 0.000000       0.000000 0.12 
1 1 1 -12 0  22 o 52.23196 1.740898  382.6864       25.34106 26.95552      0.0    382.6864       25.34106 382.6864       25.34106 52.23196 1.740898 52.23196 1.740898 0.000000       0.000000 0.06 
1 1 1 -12 0  23 o 20.19626 2.488777  59.62671       13.47159 21.68971      180.0  59.62671       13.47159 59.62671       13.47159 20.19626 2.488777 20.19626 2.488777 0.000000       0.000000 0.02 
1 1 1 -12 0  24 o 53.67395 1.803153  404.2971       26.97078 13.94477      0.0    404.2971       26.97078 404.2971       26.97078 53.67395 1.803153 53.67395 1.803153 0.000000       0.000000 0.03 
1 1 1 -12 0  25 o 46.74456 1.878127  307.2001       24.43811 127.6895      0.0    307.2001       24.43811 307.2001       24.43811 46.74456 1.878127 46.74456 1.878127 0.000000       0.000000 0.26 
1 1 1 -12 0  26 o 8.626872 4.527490  15.26609       14.40545 70.89868      180.0  15.26609       14.40545 15.26609       14.40545 8.626872 4.527490 8.626872 4.527490 0.000000       0.000000 0.03 
1 1 1 -12 0  27 o 5.975456 3.819952  1.057670       14.25516 2.588618      0.0    1.057670       14.25516 1.057670       14.25516 5.975456 3.819952 5.975456 3.819952 0.000000       0.000000 0.00 
1 1 1 -12 0  28 o 82.72240 2.808969  967.8461       64.75050 53.51688      0.0    967.8461       64.75050 967.8461       64.75050 82.72240 2.808969 82.72240 2.808969 0.000000       0.000000 0.31 
1 1 1 -12 0  29 o 47.70767 1.498178  319.9814       19.92465 26.52431      180.0  319.9814       19.92465 319.9814       19.92465 47.70767 1.498178 47.70767 1.498178 0.000000       0.000000 0.10 
1 1 1 -12 0  30 o 11.01891 2.835643  20.19205       7.544447 16.13222      180.0  20.19205       7.544447 20.19205       7.544447 11.01891 2.835643 11.01891 2.835643 0.000000       0.000000 0.02 
1 1 1 -12 0  31 o 19.10236 1.982667  53.14132       10.29714 21.05459      0.0    53.14132       10.29714 53.14132       10.29714 19.10236 1.982667 19.10236 1.982667 0.000000       0.000000 0.04 
1 1 1 -12 0  32 f 23.79449 1.794864  81.41360       11.77226 0.9810181     180.0  81.41360       11.77226 81.41360       11.77226 23.79449 1.794864 23.79449 1.794864 0.000000       0.000000 0.00 
1 1 1 -12 0  33 o 29.42131 2.772174  128.6787       22.29492 4.295047      0.0    128.6787       22.29492 128.6787       22.29492 29.42131 2.772174 29.42131 2.772174 0.000000       0.000000 0.02 
1 1 1 -12 0  34 f 3.956612 2.580172  -0.2039785     6.946157 0.9946283     0.0    -0.2039785     6.946157 -0.2039785     6.946157 3.956612 2.580172 3.956612 2.580172 0.000000       0.000000 0.00 
1 1 1 -12 0  35 o 7.199459 3.782858  11.97753       10.06577 9.024435      180.0  11.97753       10.06577 11.97753       10.06577 7.199459 3.782858 7.199459 3.782858 0.000000       0.000000 0.01 
1 1 1 -12 0  36 o 10.78734 4.692836  27.10529       14.65048 5.377978      180.0  27.10529       14.65048 27.10529       14.65048 10.78734 4.692836 10.78734 4.692836 0.000000       0.000000 0.01 
1 1 1 -12 0  37 o 2.970518 2.156821  -18.99314      9.920351 9.205529      0.0    -18.99314      9.920351 -18.99314      9.920351 2.970518 2.156821 2.970518 2.156821 0.000000       0.000000 0.00 
1 1 1 -12 1  1  o 522.2191 7.711029  38170.74       1125.060 176.3642      -156.0 38170.74       1125.060 0.000000       0.000000 522.2191 7.711029 ?        ?        ?              ?        0.75 
1 1 1 -12 1  2  o 176.7251 2.389236  4363.734       117.9691 73.03230      -139.3 4369.479       144.4993 4352.252       204.2796 176.8332 2.924765 176.4595 4.143516 0.3736877      5.071782 0.17 
1 1 1 -12 1  3  o 272.5916 2.960451  10383.19       225.4660 262.9873      -170.7 10335.92       317.5811 10431.22       320.1485 271.9315 4.180077 273.1817 4.194586 -1.250122      5.921790 0.69 
1 1 1 -12 1  4  o 88.79261 1.361626  1101.442       33.77891 225.2340      -34.5  1102.691       48.12379 1100.229       47.42505 88.84011 1.938831 88.74101 1.912813 0.9909821E-01  2.723586 0.26 
1 1 1 -12 1  5  o 240.0736 3.054904  8053.966       204.9051 163.5649      42.3   7726.727       341.5431 8237.980       256.1169 235.0740 5.200321 242.7801 3.775847 -7.706085      6.426535 0.48 
1 1 1 -12 1  6  o 287.7892 3.103505  11573.91       249.5386 95.70183      -92.6  11687.09       356.4360 11465.11       349.4688 289.1417 4.412249 286.3847 4.367649 2.757050       6.208405 0.37 
1 1 1 -12 1  7  o 559.8890 6.731928  43866.07       1053.058 145.4356      80.6   45069.39       1877.196 43313.51       1272.065 566.4973 11.86044 556.1235 8.187044 10.37372       14.41172 0.75 
1 1 1 -12 1  8  o 375.8328 3.970232  19744.55       416.8900 108.3820      115.2  19812.57       591.7999 19677.55       587.3681 376.3584 5.628108 375.0757 5.605064 1.282684       7.943069 0.53 
1 1 1 -12 1  9  o 635.9930 6.601242  56613.34       1172.975 86.60522      15.0   56822.51       1664.945 56407.22       1652.796 636.5503 9.361735 634.2288 9.327442 2.321533       13.21527 0.67 
1 1 1 -12 1  10 o 401.7039 4.886847  22568.47       548.4608 71.74629      -154.4 22595.16       672.7704 22515.60       947.0243 401.8227 5.992687 400.7647 8.457868 1.058014       10.36570 0.45 
1 1 1 -12 1  11 o 215.4616 2.408928  6487.288       145.0122 37.12707      -153.2 6412.490       202.8000 6565.543       207.4349 214.1815 3.389029 216.7209 3.425865 -2.539413      4.818928 0.15 
1 1 1 -12 1  12 o 187.1347 2.147761  4893.575       112.2926 26.34919      82.6   4888.165       158.5547 4899.019       159.0580 187.0019 3.034745 187.2091 3.041008 -0.2072449     4.296209 0.10 
1 1 1 -12 1  13 o 102.2001 1.446813  1459.364       41.31187 39.90143      -41.8  1434.477       57.86970 1485.227       58.99413 101.3157 2.044389 103.0923 2.048197 -1.776581      2.893897 0.09 
1 1 1 -12 1  14 o 151.9588 1.836790  3226.997       77.98232 60.31348      -22.0  3320.625       113.1959 3142.421       107.5852 154.1165 2.628878 149.9268 2.568399 4.189743       3.675279 0.23 
1 1 1 -12 1  15 o 256.2032 2.284951  9176.670       163.5582 122.4187      175.0  9309.042       234.6170 9051.515       228.1317 257.9418 3.255569 254.3545 3.210224 3.587357       4.572118 0.66 
1 1 1 -12 1  16 o 126.0611 1.450481  2220.867       51.08622 46.96811      45.4   2225.213       80.54343 2217.942       66.07866 126.1457 2.285320 125.9604 1.877657 0.1852493      2.957750 0.18 
1 1 1 -12 1  17 o 67.10046 1.851220  630.0085       34.67202 14.42192      -33.9  0.000000       0.000000 630.0085       34.67202 ?        ?        67.10046 1.851220 ?              ?        0.04 
1 1 1 -12 1  18 o 95.02567 1.695051  1262.576       45.00228 13.09600      -175.8 911.8913       72.71896 1480.241       57.29069 80.59665 3.235964 102.8734 1.993289 -22.27670      3.800614 0.05 
1 1 1 -12 1  19 o 49.30756 1.072503  339.7703       14.77485 55.98700      -12.3  348.4292       21.20744 331.6038       20.59557 49.89835 1.523000 48.67791 1.516215 1.220440       2.149055 0.12 
1 1 1 -12 1  20 o 137.7527 1.605307  2653.620       61.78300 29.76573      12.4   2573.995       77.32352 2794.217       102.7482 135.6262 2.040597 141.2335 2.603908 -5.607315      3.308228 0.17 
1 1 1 -12 1  21 f 60.71429 1.409714  515.4221       23.91293 104.3753      -120.3 539.1622       29.63626 471.1279       40.48141 62.05980 1.710869 57.93550 2.506854 4.124302       3.035027 0.26 
1 1 1 -12 1  22 o 71.73318 1.274079  719.4426       25.53449 35.52422      123.6  713.3766       35.96555 725.6078       36.25869 71.37640 1.804969 71.98615 1.804242 -0.6097488     2.552098 0.11 
1 1 1 -12 1  23 o 157.1359 1.900530  3457.055       83.43740 33.28158      39.3   3485.021       118.7340 3429.772       117.2762 157.5912 2.696697 156.3401 2.684901 1.251083       3.805373 0.22 
1 1 1 -12 1  24 o 18.19930 1.921977  46.91036       9.625238 37.43528      8.7    55.55964       13.27651 37.32761       13.97459 19.74770 2.459495 16.00082 3.237282 3.746876       4.065601 0.03 
1 1 1 -12 1  25 o 29.87729 1.549135  125.3038       12.88711 63.75348      -160.2 131.0706       17.98966 119.2250       18.47008 30.49570 2.124704 29.05582 2.293822 1.439880       3.126657 0.09 
1 1 1 -12 1  26 o 34.81061 1.502175  170.0411       14.57537 19.95673      112.4  163.5695       20.49959 176.6575       20.72768 34.05719 2.165614 35.40763 2.104783 -1.350437      3.019932 0.04 
1 1 1 -12 1  27 o 27.15757 1.459938  103.6793       11.03664 11.76356      115.2  107.8795       13.69661 95.90282       18.63678 27.66220 1.781687 25.93327 2.607542 1.728922       3.158114 0.02 
1 1 1 -12 1  28 o 27.94012 1.761420  110.2597       13.68000 62.16620      -142.5 101.1147       19.00560 120.0915       19.70629 26.57855 2.592317 29.02001 2.453471 -2.441467      3.569262 0.12 
1 1 1 -12 1  29 o 15.17414 2.068779  33.16488       8.542422 45.48832      25.7   33.94299       9.162925 27.99650       23.61517 15.32422 2.203424 14.12679 4.900553 1.197429       5.373127 0.06 
1 1 1 -12 1  30 o 33.52360 1.134310  158.0044       10.60883 20.68568      -133.0 166.3876       15.02379 149.6671       14.98259 34.30272 1.571795 32.50817 1.655065 1.794552       2.282494 0.06 
1 1 1 -12 1  31 o 14.08493 1.515664  28.38667       5.870664 9.221348      87.1   26.51932       8.311337 30.24599       8.293437 13.40419 2.302237 14.38739 2.127248 -0.9831953     3.134562 0.01 
1 1 1 -12 1  32 f 20.14241 1.652842  58.26641       9.219769 17.41926      26.5   61.24037       10.48860 48.15717       19.33792 20.58632 1.843074 17.16873 4.090028 3.417587       4.486118 0.04 
1 1 1 -12 1  33 o 15.34067 1.550567  34.00471       6.554638 11.06907      -170.5 21.57719       9.136723 47.18275       9.408572 11.74121 2.820632 17.95617 1.904425 -6.214958      3.403351 0.02 
1 1 1 -12 1  34 o 23.47975 1.297807  78.98221       8.480509 6.805207      52.9   80.96736       12.01597 77.01200       11.97066 23.47940 1.846579 22.86901 1.890397 0.6103878      2.642623 0.02 
1 1 1 -12 1  35 o 12.63929 4.120544  29.74821       16.70686 7.956469      -53.2  0.000000       0.000000 29.74821       16.70686 ?        ?        12.63929 4.120544 ?              ?        0.01 
1 1 1 -12 1  36 o 14.97871 2.091770  34.55084       8.515448 3.771334      -176.1 29.88282       12.14557 39.06394       11.94233 13.02083 3.326822 15.33813 2.892852 -2.317307      4.408666 0.01 
1 1 1 -12 1  37 o 6.045187 2.588348  2.025885       7.789462 4.133072      153.9  -0.2006163     11.03220 4.239326       10.99980 6.526528 2.925700 7.170136 3.073039 -0.6436076     4.243028 0.00 
1 1 1 -12 2  1  o 125.0132 1.898726  2183.456       66.31762 96.32114      -50.6  2185.665       81.07551 2178.990       115.2837 125.0727 2.320152 124.8262 3.308524 0.2464523      4.040970 0.15 
1 1 1 -12 2  2  o 390.6669 4.124432  21332.34       450.1752 125.4154      164.1  21197.79       632.1924 21470.75       641.1907 389.3250 5.812007 391.8202 5.857193 -2.495178      8.251433 0.54 
1 1 1 -12 2  3  o 405.1330 4.267532  22942.46       483.0424 131.2474      -119.0 23232.29       692.3743 22667.62       674.2369 407.5564 6.080544 402.5799 5.994453 4.976440       8.538529 0.58 
1 1 1 -12 2  4  o 302.1619 3.246014  12758.98       274.0318 129.1975      -136.0 12778.65       388.4431 12739.50       386.6422 302.3401 4.598548 301.8773 4.584248 0.4628601      6.493225 0.47 
1 1 1 -12 2  5  o 335.5210 5.050017  15740.14       473.3946 221.9368      37.4   0.000000       0.000000 15740.14       473.3946 ?        ?        335.5210 5.050017 ?              ?        0.71 
1 1 1 -12 2  6  o 322.2741 4.864007  14521.34       437.9559 132.3930      -176.1 0.000000       0.000000 14521.34       437.9559 ?        ?        322.2741 4.864007 ?              ?        0.52 
1 1 1 -12 2  7  o 386.2619 4.074941  20855.60       439.7583 130.2575      36.5   21156.69       631.2593 20571.70       612.9683 388.9117 5.809596 383.5048 5.720795 5.406891       8.153460 0.59 
1 1 1 -12 2  8  o 213.9253 2.394613  6394.521       143.1226 69.16753      19.3   6466.516       204.6159 6325.554       200.2661 215.1001 3.404771 212.7438 3.369299 2.356339       4.790057 0.22 
1 1 1 -12 2  9  o 253.2602 2.767645  8963.232       195.8341 109.1578      -176.0 9082.906       280.5599 8849.523       273.4782 254.9003 3.939531 251.6063 3.890366 3.293930       5.536682 0.43 
1 1 1 -12 2  10 o 327.0021 3.487886  14946.77       318.6572 33.63692      33.3   15152.09       456.9674 14752.43       444.5862 329.1368 4.969332 324.7727 4.899656 4.364075       6.978602 0.19 
1 1 1 -12 2  11 o 79.93215 1.509408  892.6503       33.70846 77.22261      10.5   892.8630       41.22538 892.2212       58.55237 79.93906 1.845844 79.85904 2.627855 0.8001709E-01  3.211349 0.11 
1 1 1 -12 2  12 o 289.7721 3.607205  11740.72       292.0373 48.69798      81.2   11829.40       360.3391 11570.99       498.5222 290.7958 4.435192 287.4102 6.208283 3.385651       7.629791 0.27 
1 1 1 -12 2  13 o 131.2060 1.486151  2405.331       54.47880 18.27547      -36.6  2400.364       86.17435 2408.637       70.31236 131.0508 2.353572 131.2875 1.916891 -0.2366791     3.035420 0.05 
1 1 1 -12 2  14 o 64.82867 1.102707  587.1875       19.97275 99.32790      -152.7 618.0666       32.86068 569.0970       25.15177 66.48043 1.770756 63.81933 1.410605 2.661102       2.263931 0.16 
1 1 1 -12 2  15 o 243.1117 2.182359  8262.454       148.2323 53.33980      11.9   8335.509       211.5773 8192.026       207.7397 244.0933 3.102432 241.9868 3.072677 2.106552       4.366512 0.35 
1 1 1 -12 2  16 o 104.4610 1.460331  1525.025       42.62029 25.46487      122.3  1410.200       56.74657 1673.619       64.55373 100.4315 2.022361 109.4061 2.111878 -8.974625      2.924034 0.08 
1 1 1 -12 2  17 o 146.4700 2.528360  3002.017       103.4661 30.09016      134.4  0.000000       0.000000 3002.017       103.4661 ?        ?        146.4700 2.528360 ?              ?        0.17 
1 1 1 -12 2  18 o 108.6434 1.250635  1649.702       37.96162 43.60222      33.3   1659.501       54.36623 1640.377       53.03037 108.9373 1.786248 108.3098 1.752451 0.6274490      2.502353 0.19 
1 1 1 -12 2  19 o 44.21188 1.083615  273.1758       13.38519 121.5105      -89.8  279.2119       19.17278 267.4366       18.69530 44.66166 1.538823 43.70893 1.533291 0.9527206      2.172316 0.22 
1 1 1 -12 2  20 o 142.1053 1.602395  2823.985       63.61956 40.12580      -176.1 2830.317       98.65384 2819.477       83.24046 142.1588 2.483872 141.9380 2.099061 0.2208710      3.252027 0.24 
1 1 1 -12 2  21 o 22.35879 1.423532  70.18430       8.846368 17.40409      80.1   64.27613       12.23432 76.65813       12.80660 21.32829 2.079493 23.32021 1.984410 -1.991924      2.874399 0.02 
1 1 1 -12 2  22 o 47.39933 1.712361  314.7562       22.63936 46.54767      -14.0  314.7562       22.63936 0.000000       0.000000 47.39933 1.712361 ?        ?        ?              ?        0.09 
1 1 1 -12 2  23 f 57.01683 1.256514  454.5886       20.01619 18.35356      110.1  483.7138       28.70378 427.0193       27.92654 58.76166 1.750325 55.20162 1.813194 3.560040       2.520180 0.05 
1 1 1 -12 2  24 o 20.26024 2.155815  58.18893       12.01584 58.08473      153.3  47.30154       14.14733 86.37663       22.76368 18.12299 2.891124 24.52819 3.414156 -6.405203      4.473819 0.05 
1 1 1 -12 2  25 o 122.3856 1.643457  2097.573       56.19524 39.60059      -76.7  2107.925       79.47531 2087.222       79.46882 122.5366 2.321431 121.9304 2.332781 0.6061859      3.291035 0.22 
1 1 1 -12 2  26 o 44.43394 1.293348  276.5923       16.03905 27.11831      153.9  252.8741       20.49670 314.0565       25.76027 42.43554 1.732437 47.26745 1.954861 -4.831905      2.612052 0.06 
1 1 1 -12 2  27 o 42.24341 1.740049  250.9459       20.49276 3.817396      -151.2 257.4303       35.59556 247.7312       25.06291 42.50880 3.016734 41.89891 2.148177 0.6098862      3.703424 0.01 
1 1 1 -12 2  28 o 30.36757 1.309397  129.5811       11.08333 53.27468      -103.8 120.5744       12.99594 153.6047       21.22478 29.24886 1.596385 32.87257 2.326014 -3.623718      2.821132 0.12 
1 1 1 -12 2  29 f 9.872078 2.342402  14.39245       6.362894 28.25185      54.7   11.00683       6.884645 34.22364       16.66237 8.730933 2.616662 15.01819 3.927297 -6.287261      4.719172 0.02 
1 1 1 -12 2  30 o 9.172488 2.536792  12.44166       6.719565 0.6347101     -57.7  8.816730       7.009055 53.62494       23.62491 8.016664 2.671494 18.45136 4.599230 -10.43469      5.318816 0.00 
1 1 1 -12 2  31 o 24.51972 1.524619  85.43266       10.39283 26.17097      -95.4  91.69591       11.99505 66.57304       20.81463 25.35370 1.703243 20.76528 3.724571 4.588421       4.095542 0.06 
1 1 1 -12 2  32 o 27.38989 1.205104  106.2262       9.199437 16.56454      54.5   100.4105       12.91361 112.2189       13.10852 26.42790 1.758948 27.97668 1.684861 -1.548775      2.435704 0.05 
1 1 1 -12 2  33 o 17.82389 1.425757  45.59203       7.040854 9.765968      -1.7   47.29906       9.786030 43.76005       10.13783 17.93906 1.985731 17.17017 2.161052 0.7688923      2.934838 0.02 
1 1 1 -12 2  34 o 34.48109 1.723043  173.1771       16.54664 9.650225      -109.4 260.1039       24.52739 100.5729       22.41586 41.86361 2.103769 24.92844 3.299407 16.93517       3.913046 0.04 
1 1 1 -12 2  35 o 11.62576 2.336683  21.17594       7.326293 13.25815      135.8  15.95961       10.26467 26.59265       10.45997 9.808145 3.231680 12.66125 3.002711 -2.853106      4.411352 0.02 
1 1 1 -12 2  36 o 9.167919 2.779446  13.94738       7.735678 6.691321      44.8   6.417885       10.74084 22.06210       11.15045 7.601891 3.132120 11.15830 3.326750 -3.556406      4.569183 0.01 
1 1 1 -12 2  37 o 11.65955 4.117383  28.09549       16.71654 5.606297      -152.4 28.09549       16.71654 0.000000       0.000000 11.65955 4.117383 ?        ?        ?              ?        0.01 
1 1 1 -12 3  1  o 116.0813 1.819477  1882.586       59.00918 105.8637      90.6   1875.647       72.20218 1896.543       102.4030 115.8639 2.230445 116.4550 3.150232 -0.5911560     3.859903 0.16 
1 1 1 -12 3  2  o 187.0560 2.159799  4888.696       112.8745 47.57715      87.1   4927.276       160.8812 4851.295       158.4048 187.7774 3.066558 186.3245 3.042900 1.452972       4.320071 0.12 
1 1 1 -12 3  3  o 112.4959 1.533338  1768.028       48.19316 75.22098      104.1  1773.861       68.64072 1762.357       67.68027 112.6767 2.180404 112.3109 2.156897 0.3657684      3.066980 0.11 
1 1 1 -12 3  4  o 423.1134 4.449476  25026.18       525.9887 149.9922      149.1  25776.06       767.1896 24361.05       722.5377 429.2474 6.397115 417.3174 6.197024 11.93005       8.906526 0.65 
1 1 1 -12 3  5  f 271.5940 3.399836  10308.65       257.9817 101.9230      -59.4  10555.02       457.5448 10193.82       312.3702 274.7018 5.961577 270.0500 4.140136 4.651855       7.258177 0.37 
1 1 1 -12 3  6  o 501.3109 7.403036  35179.38       1036.879 56.43689      93.1   0.000000       0.000000 35179.38       1036.879 ?        ?        501.3109 7.403036 ?              ?        0.38 
1 1 1 -12 3  7  o 374.1689 4.568960  19573.83       477.6348 40.52647      -110.8 20624.98       873.2401 19125.11       570.5464 383.7385 8.144933 369.7847 5.522442 13.95380       9.840594 0.22 
1 1 1 -12 3  8  o 151.1658 1.829607  3192.641       77.27203 236.3894      10.0   3268.444       111.6068 3122.849       107.0913 152.9386 2.611938 149.4942 2.564007 3.444382       3.660103 0.48 
1 1 1 -12 3  9  o 255.1340 2.785661  9096.510       198.5671 125.6155      143.7  9230.483       284.8978 8969.946       276.9054 256.9580 3.968406 253.3083 3.912652 3.649780       5.572889 0.48 
1 1 1 -12 3  10 o 571.7399 5.948408  45749.21       950.1891 151.2216      -82.3  45699.24       1341.574 45799.50       1345.977 570.8992 8.410939 571.5204 8.429370 -0.6212158     11.90790 0.82 
1 1 1 -12 3  11 o 198.9440 2.605216  5531.235       144.8056 54.82551      -76.3  5578.337       178.5751 5440.792       247.4496 199.7682 3.199511 197.2303 4.490580 2.537918       5.513817 0.20 
1 1 1 -12 3  12 o 251.2191 3.174832  8822.987       222.8354 14.65111      -174.8 8797.605       272.2808 8874.469       387.7793 250.8101 3.885628 251.7586 5.513020 -0.9484558     6.744738 0.08 
1 1 1 -12 3  13 o 134.6751 1.511277  2534.254       56.86463 22.08182      -41.2  2648.327       93.32829 2466.901       71.71347 137.6490 2.426775 132.8642 1.931888 4.784775       3.101843 0.07 
1 1 1 -12 3  14 o 84.07052 1.187782  987.5149       27.89918 75.56200      175.5  989.1389       44.78203 986.4847       35.66656 84.12813 1.905249 84.02202 1.519348 0.1061096      2.436882 0.17 
1 1 1 -12 3  15 o 115.5266 1.258102  1864.901       40.60775 20.03303      -22.0  1856.952       57.37777 1872.877       57.47843 115.2654 1.781697 115.7587 1.777217 -0.4933319     2.516534 0.07 
1 1 1 -12 3  16 o 146.4248 1.808351  2997.171       73.97897 94.61607      86.6   2792.011       143.4637 3071.486       86.34422 141.1286 3.641489 148.2121 2.085157 -7.083511      4.196228 0.40 
1 1 1 -12 3  17 o 63.75975 1.202903  568.1287       21.42832 41.43756      -65.8  572.9462       30.25996 563.2829       30.34867 63.99464 1.693932 63.45119 1.713511 0.5434456      2.409466 0.10 
1 1 1 -12 3  18 o 5.392008 2.215083  1.241932       5.351485 62.78413      -146.1 -0.9744890     7.110168 4.138194       8.127791 5.666105 2.449910 7.141954 2.798638 -1.475850      3.719467 0.01 
1 1 1 -12 3  19 o 90.87521 1.254261  1154.309       31.84520 24.15521      152.7  1196.202       49.74734 1125.224       41.45111 92.47337 1.925495 89.70389 1.653919 2.769478       2.538302 0.09 
1 1 1 -12 3  20 o 45.79617 1.141461  293.1411       14.60499 48.79963      24.8   300.6588       21.29441 286.4637       20.06915 46.33678 1.647482 45.23206 1.590553 1.104713       2.289990 0.10 
1 1 1 -12 3  21 o 104.7813 1.470450  1535.304       43.04721 115.6192      159.9  1566.854       61.37405 1504.754       60.39368 105.7985 2.076321 103.6798 2.084906 2.118683       2.942438 0.46 
1 1 1 -12 3  22 o 67.11690 1.262192  629.8305       23.66836 48.94831      51.0   621.2432       32.96416 638.9683       34.00431 66.60604 1.772980 67.54740 1.803446 -0.9413605     2.529007 0.14 
1 1 1 -12 3  23 o 41.37645 1.802454  240.1112       20.78667 38.02246      -134.3 240.1112       20.78667 0.000000       0.000000 41.37645 1.802454 ?        ?        ?              ?        0.07 
1 1 1 -12 3  24 o 32.77661 1.414476  150.5889       12.92252 26.81370      -101.1 148.9609       17.91792 152.3536       18.65474 32.54514 1.979931 32.90843 2.038964 -0.3632851     2.842094 0.04 
1 1 1 -12 3  25 o 125.1952 1.912025  2197.084       66.87933 19.32660      153.6  2362.324       118.2617 2119.391       81.09192 129.3497 3.275046 122.8508 2.362592 6.498856       4.038288 0.11 
1 1 1 -12 3  26 o 52.32918 1.556602  384.0040       22.73262 9.070583      -23.3  388.1093       27.37220 374.8781       40.81125 52.56443 1.866796 51.47129 2.849060 1.093143       3.406181 0.03 
1 1 1 -12 3  27 o 32.28456 1.289576  146.2456       11.60855 9.317826      84.8   153.2859       13.92571 130.2106       21.01627 33.02688 1.513194 30.26871 2.507623 2.758163       2.928810 0.02 
1 1 1 -12 3  28 o 32.64096 1.595265  150.1018       14.50405 24.85467      139.2  163.1238       19.63923 134.4777       21.51211 33.93270 2.081566 30.69045 2.531303 3.242254       3.277257 0.06 
1 1 1 -12 3  29 o 24.93800 1.388777  87.68248       9.637985 21.66533      1.2    91.22259       11.10693 76.89124       19.39195 25.40556 1.572492 22.91840 3.108555 2.487154       3.483654 0.05 
1 1 1 -12 3  30 o 40.99179 1.265377  236.5673       14.47462 24.62892      -174.7 239.2523       17.36908 230.4639       26.18717 41.15565 1.513131 40.08137 2.348782 1.074284       2.793983 0.09 
1 1 1 -12 3  31 o 18.82242 1.755859  50.80721       9.127173 26.57941      39.6   48.04325       9.768740 69.80026       25.60768 18.24474 1.946443 20.80556 4.533759 -2.560823      4.933925 0.05 
1 1 1 -12 3  32 o 16.49838 1.791346  39.45469       8.124808 23.52075      -47.7  43.48751       9.043371 22.57352       18.50235 17.29081 1.903443 12.13560 4.327126 5.155211       4.727273 0.04 
1 1 1 -12 3  33 o 27.14710 1.838029  107.0947       13.85857 8.864913      0.2    147.3158       18.49969 55.65687       20.92083 31.67471 2.102353 18.03744 4.225818 13.63727       4.719897 0.03 
1 1 1 -12 3  34 o 15.55623 1.596194  35.32263       6.839169 5.373342      132.3  31.90141       9.560408 38.90845       9.787687 14.36096 2.471927 16.01462 2.249448 -1.653661      3.342221 0.01 
1 1 1 -12 3  35 o 14.47661 1.920916  31.55169       7.577809 14.55530      -142.7 31.27027       10.66576 31.83855       10.76826 13.84791 2.851762 13.97449 2.854606 -0.1265764     4.035012 0.03 
1 1 1 -12 3  36 o 13.63278 2.636611  30.26748       9.679253 6.390388      75.3   46.67463       12.02136 0.2360965E-01  16.32134 17.01964 2.611332 7.731017 3.503519 9.288626       4.369634 0.01 
1 1 1 -12 3  37 o 14.04683 2.297949  31.46853       8.706861 4.586735      13.2   35.04522       12.33935 27.92181       12.28754 14.04091 3.214920 12.26459 3.444760 1.776318       4.711909 0.01 
1 1 1 -12 4  1  f 312.7696 3.358455  13671.17       293.4776 166.0513      142.9  13629.25       413.8148 13713.59       416.2761 312.2269 4.743784 313.1907 4.757314 -0.9637756     6.718298 0.59 
1 1 1 -12 4  2  o 498.1623 6.011343  34712.14       836.6681 145.9033      74.8   34947.71       1031.999 34260.38       1429.162 499.6852 7.392167 494.2863 10.34885 5.398987       12.71781 0.69 
1 1 1 -12 4  3  o 214.7458 2.777139  6443.918       166.6223 106.3648      28.6   6382.284       285.3974 6475.790       205.2305 213.6586 4.781000 215.2611 3.412443 -1.602539      5.873903 0.30 
1 1 1 -12 4  4  o 323.7195 3.458339  14645.61       312.7859 116.1283      -125.4 14577.86       440.6961 14714.38       444.0147 322.8999 4.884954 324.4076 4.898865 -1.507721      6.918212 0.47 
1 1 1 -12 4  5  o 221.3666 2.467858  6847.059       152.6311 124.8249      -151.1 6834.589       215.9254 6859.513       215.7806 221.1395 3.494834 221.5426 3.486136 -0.4030914     4.936296 0.37 
1 1 1 -12 4  6  o 134.3507 1.691273  2521.793       63.48403 133.9587      -70.8  2560.764       91.37310 2485.426       88.26738 135.3769 2.415810 133.3712 2.368793 2.005692       3.383389 0.26 
1 1 1 -12 4  7  o 299.1160 3.214897  12503.92       268.6690 78.90112      -9.4   12777.78       388.6206 12253.20       371.8451 302.3059 4.601171 296.0413 4.495717 6.264648       6.432904 0.34 
1 1 1 -12 4  8  o 252.3202 2.761381  8896.780       194.6656 82.50635      -92.4  9110.412       281.9733 8702.244       269.0767 255.2859 3.953396 249.5057 3.859977 5.780167       5.525284 0.33 
1 1 1 -12 4  9  o 244.4062 3.097585  8348.530       211.5175 73.49625      30.6   8267.178       362.9890 8390.355       260.2717 243.0993 5.344400 244.9884 3.802512 -1.889130      6.559094 0.30 
1 1 1 -12 4  10 o 132.3470 1.938306  2447.370       71.67161 39.52476      -124.0 2527.515       89.82494 2306.942       118.9007 134.4892 2.390554 128.4253 3.316549 6.063904       4.088306 0.10 
1 1 1 -12 4  11 o 112.7515 1.521901  1776.199       47.94239 73.71207      -109.4 1754.759       67.15799 1798.481       68.46239 112.0606 2.145033 113.4478 2.159957 -1.387215      3.044106 0.16 
1 1 1 -12 4  12 o 217.8783 2.433068  6634.652       148.1081 47.10184      -174.1 6598.220       208.2903 6671.911       210.6426 217.2274 3.431971 218.4358 3.451529 -1.208450      4.867389 0.22 
1 1 1 -12 4  13 o 83.59019 1.884727  976.4545       44.01640 59.23018      174.1  0.000000       0.000000 976.4545       44.01640 ?        ?        83.59019 1.884727 ?              ?        0.12 
1 1 1 -12 4  14 o 97.80899 2.808199  1338.905       76.65979 57.72467      25.4   0.000000       0.000000 1338.905       76.65979 ?        ?        97.80899 2.808199 ?              ?        0.15 
1 1 1 -12 4  15 o 111.6657 1.353933  1742.443       42.24038 107.3358      117.1  1726.104       66.63787 1753.417       54.61423 111.1143 2.146547 112.0051 1.745249 -0.8907547     2.766506 0.33 
1 1 1 -12 4  16 o 105.6704 1.308355  1560.472       38.62690 26.07672      -51.8  1711.135       64.30717 1475.432       48.31366 110.6212 2.080703 102.7377 1.683176 7.883568       2.676267 0.10 
1 1 1 -12 4  17 o 122.9681 1.320397  2113.412       45.36364 57.21093      -3.4   2138.251       65.08601 2089.946       63.26067 123.6564 1.883910 122.2538 1.852084 1.402641       2.641842 0.27 
1 1 1 -12 4  18 o 185.0176 1.912525  4787.814       98.86234 51.12293      135.7  4681.514       152.3378 4865.157       129.9425 182.7924 2.982901 186.4262 2.494788 -3.633774      3.888658 0.36 
1 1 1 -12 4  19 o 119.2607 1.567258  1988.745       52.22144 22.24039      -121.3 1987.923       73.56087 1989.580       74.14717 119.1815 2.209160 119.2295 2.225871 -0.4797363E-01 3.136063 0.11 
1 1 1 -12 4  20 o 87.83248 1.349874  1078.525       33.12526 48.57125      80.8   1102.132       47.17611 1055.567       46.52309 88.75439 1.902486 86.85818 1.917110 1.896210       2.700882 0.19 
1 1 1 -12 4  21 o 32.77384 1.237302  150.3750       11.30924 4.335379      59.0   161.5083       16.17091 139.7168       15.82215 33.93511 1.711110 31.54911 1.802514 2.385998       2.485348 0.01 
1 1 1 -12 4  22 o 68.20722 1.274820  650.4872       24.29350 57.50217      -102.8 651.0453       33.90936 649.8987       34.82117 68.18363 1.781562 68.11877 1.831302 0.6485748E-01  2.554922 0.16 
1 1 1 -12 4  23 o 43.83503 1.273888  268.9411       15.58484 14.23104      -115.9 258.5065       21.37792 280.7771       22.76831 42.93512 1.786041 44.74577 1.825074 -1.810650      2.553593 0.03 
1 1 1 -12 4  24 o 61.99533 2.347926  540.0688       40.59463 10.35533      139.9  540.0688       40.59463 0.000000       0.000000 61.99533 2.347926 ?        ?        ?              ?        0.03 
1 1 1 -12 4  25 o 88.13347 1.262161  1086.760       31.07895 2.062069      -27.8  1155.519       40.48078 988.0458       48.50370 90.83692 1.595055 83.92629 2.068550 6.910629       2.612106 0.01 
1 1 1 -12 4  26 f 45.33279 1.192470  287.8009       15.09014 32.09217      23.4   286.0482       18.25049 291.5887       26.82955 45.16765 1.448098 45.50902 2.115902 -0.3413734     2.563987 0.08 
1 1 1 -12 4  27 f 76.41059 1.225731  817.8024       26.16734 21.90763      121.9  817.8317       32.68893 817.7502       43.66035 76.35464 1.532338 76.19793 2.052717 0.1567154      2.561583 0.10 
1 1 1 -12 4  28 o 49.24972 1.188869  340.0396       16.35870 11.73139      158.3  349.1487       20.07557 322.0389       28.22102 49.84272 1.443154 47.69836 2.122990 2.144360       2.567057 0.04 
1 1 1 -12 4  29 f 19.97898 2.100165  57.17241       11.54788 20.00232      -24.1  50.83926       14.85549 66.84294       18.35704 18.59893 2.957763 21.30929 3.180578 -2.710356      4.343321 0.03 
1 1 1 -12 4  30 o 17.14688 1.718098  42.00989       8.120078 19.74696      160.1  42.84050       9.010332 38.41869       18.73528 17.27547 1.898036 15.69933 4.192420 1.576144       4.602057 0.03 
1 1 1 -12 4  31 o 19.55229 1.755170  54.82882       9.486081 20.40110      22.9   61.38534       10.86328 33.77652       19.46587 20.65102 1.904252 14.52865 4.409974 6.122371       4.803545 0.04 
1 1 1 -12 4  32 f 14.31427 2.372986  30.67456       9.158006 44.30962      -93.5  28.39754       9.856644 45.05029       24.76622 13.64215 2.681690 16.04297 4.993563 -2.400822      5.668080 0.07 
1 1 1 -12 4  33 o 27.95062 1.444248  111.9065       11.24006 14.22524      121.6  120.6933       13.23669 89.19147       21.28248 28.92490 1.644714 23.74877 3.296272 5.176126       3.683815 0.05 
1 1 1 -12 4  34 o 18.67072 1.791065  51.32592       9.228489 14.19157      110.4  63.48064       10.84315 19.38549       17.57736 20.71918 1.894076 10.92831 4.159587 9.790879       4.570524 0.03 
1 1 1 -12 4  35 o 4.958293 2.289089  -4.366253      7.408075 9.930630      28.2   -6.824300      8.466655 3.661077       15.30038 5.037433 2.365735 8.113304 3.549710 -3.075871      4.265811 0.01 
1 1 1 -12 4  36 o 8.032958 3.205174  8.748498       10.83888 5.340711      -122.4 -2.881678      14.69160 22.63933       16.05610 7.103101 3.258949 10.90985 4.011021 -3.806746      5.168079 0.01 
1 1 1 -12 4  37 o 10.79403 3.099850  20.74302       9.839913 9.368129      94.4   19.32615       12.01278 23.63221       17.15402 10.19668 3.497002 10.78623 4.108312 -0.5895472     5.395113 0.02 
1 1 1 -12 5  1  o 293.0122 3.165283  11998.28       259.1249 82.65881      -153.1 12046.68       368.1463 11950.75       364.7926 293.5458 4.488837 292.3758 4.465744 1.170013       6.331866 0.33 
1 1 1 -12 5  2  o 72.25871 1.489728  729.4536       30.07516 104.2331      164.2  738.8707       50.97092 724.4240       37.25078 72.67458 2.514107 71.98366 1.853754 0.6909180      3.123641 0.11 
1 1 1 -12 5  3  o 409.2347 4.980371  23417.09       569.4360 39.76398      166.3  23527.61       701.2339 23203.10       975.7469 410.1013 6.120134 406.9855 8.581187 3.115814       10.54006 0.22 
1 1 1 -12 5  4  o 319.6408 3.950802  14281.25       352.8241 263.3167      -17.6  14327.43       433.9015 14191.13       606.1608 320.1084 4.851581 318.4420 6.813130 1.666382       8.364005 0.76 
1 1 1 -12 5  5  o 445.9392 4.673669  27804.08       582.2969 191.9042      -91.5  27913.51       827.3506 27696.66       819.6871 446.6201 6.630411 444.8861 6.594600 1.734039       9.351529 0.77 
1 1 1 -12 5  6  o 366.7713 3.883908  18803.69       397.9926 115.5648      -49.7  19005.03       569.4410 18611.42       556.4761 368.6113 5.529288 364.7800 5.460151 3.831299       7.770861 0.56 
1 1 1 -12 5  7  o 304.3507 3.266123  12945.95       277.7267 79.17067      -115.1 13072.40       396.9952 12824.75       388.6670 305.7597 4.647230 302.8529 4.593408 2.906830       6.534229 0.37 
1 1 1 -12 5  8  o 283.0035 3.058287  11193.30       241.8137 76.96228      -14.1  11422.02       349.1322 10982.42       335.2428 285.8137 4.372160 280.2649 4.281342 5.548828       6.119287 0.35 
1 1 1 -12 5  9  o 359.7638 7.641259  18136.61       768.0565 164.3758      90.3   0.000000       0.000000 18136.61       768.0565 ?        ?        359.7638 7.641259 ?              ?        0.72 
1 1 1 -12 5  10 o 132.7692 1.936218  2463.056       71.82284 120.8676      100.2  2436.803       123.3574 2476.520       88.34063 131.9875 3.347898 133.1240 2.375163 -1.136444      4.104854 0.29 
1 1 1 -12 5  11 o 107.1384 1.483345  1603.765       44.40154 60.12405      137.6  1658.988       64.07538 1552.750       61.58514 108.9585 2.104840 105.4123 2.091095 3.546234       2.966990 0.13 
1 1 1 -12 5  12 o 298.8948 2.871490  12489.37       239.7930 45.55769      35.4   12535.70       380.8011 12458.92       308.6803 299.2803 4.554169 298.4569 3.701830 0.8234558      5.868902 0.30 
1 1 1 -12 5  13 o 123.1725 1.599580  2119.997       55.04662 67.51379      165.7  1978.470       106.3111 2171.841       64.34370 118.8949 3.203323 124.6634 1.847380 -5.768524      3.697850 0.21 
1 1 1 -12 5  14 o 222.7546 2.219558  6936.578       138.1351 93.20540      70.4   7006.428       221.1099 6891.864       176.9064 223.7501 3.536993 221.9837 2.852408 1.766357       4.543848 0.51 
1 1 1 -12 5  15 o 259.5430 3.279220  9429.438       237.7884 100.6603      -38.1  9366.882       289.8700 9558.148       415.7914 258.5495 4.012811 260.7695 5.706999 -2.220001      6.976567 0.62 
1 1 1 -12 5  16 o 80.33607 1.077922  901.8332       24.19405 64.00406      127.1  929.3242       35.25640 877.3648       33.26177 81.53897 1.547612 79.22806 1.502642 2.310913       2.157089 0.19 
1 1 1 -12 5  17 o 199.8735 1.862789  5586.616       104.0231 5.054294      64.8   5783.661       152.3301 5414.438       142.3938 203.2530 2.682490 196.6726 2.591411 6.580368       3.729768 0.04 
1 1 1 -12 5  18 o 97.94627 1.310208  1340.952       35.85412 35.87258      -71.8  1332.584       47.20392 1352.363       55.12291 97.61871 1.730749 98.32306 2.006624 -0.7043457     2.649912 0.15 
1 1 1 -12 5  19 o 150.2330 1.662202  3156.328       69.76859 47.78741      68.3   3176.130       91.52277 3128.857       107.7984 150.6455 2.174514 149.4635 2.581465 1.181946       3.375273 0.29 
1 1 1 -12 5  20 o 57.39155 1.152308  460.3960       18.47682 29.59546      50.9   475.3304       27.39791 447.9380       25.02354 58.27128 1.684644 56.57284 1.584740 1.698437       2.312883 0.08 
1 1 1 -12 5  21 o 75.31423 1.221950  792.9777       25.71232 65.05704      -157.2 786.5619       37.81002 798.4974       35.06982 74.97569 1.804994 75.55183 1.661413 -0.5761490     2.453221 0.21 
1 1 1 -12 5  22 f 83.08025 1.352610  965.2495       31.39651 57.41955      -45.1  993.5674       44.34311 936.7822       44.45985 84.24793 1.883892 81.79940 1.945392 2.448532       2.708062 0.20 
1 1 1 -12 5  23 o 90.27950 2.015085  1141.759       50.82686 37.54990      82.5   0.000000       0.000000 1141.759       50.82686 ?        ?        90.27950 2.015085 ?              ?        0.15 
1 1 1 -12 5  24 o 63.23305 1.142798  559.1769       20.18946 25.09459      -6.7   587.8664       25.67000 512.6484       32.69070 64.81561 1.417540 60.45177 1.938054 4.363834       2.401140 0.07 
1 1 1 -12 5  25 o 7.249735 2.675606  5.796476       7.156001 35.36177      -68.2  5.796476       7.156001 0.000000       0.000000 7.249735 2.675606 ?        ?        ?              ?        0.01 
1 1 1 -12 5  26 o 91.84406 1.285503  1181.001       32.98641 41.78577      79.4   1181.513       41.49680 1180.122       54.36830 91.80436 1.617858 91.63377 2.123632 0.1705933      2.669697 0.20 
1 1 1 -12 5  27 o 46.05248 1.186756  297.2530       15.25679 19.76422      -104.5 298.4117       18.55480 294.8342       26.80777 46.10592 1.442192 45.70269 2.105116 0.4032326      2.551751 0.06 
1 1 1 -12 5  28 o 20.18133 1.564036  57.59823       8.749973 29.20868      -4.5   57.26955       9.898760 58.77285       18.71299 20.08682 1.782321 19.93136 3.487388 0.1554604      3.916445 0.05 
1 1 1 -12 5  29 o 34.32619 1.483941  166.1618       14.19796 36.83346      176.5  189.9424       18.27608 129.9645       22.54814 36.62810 1.791336 30.00536 2.719174 6.622742       3.256193 0.11 
1 1 1 -12 5  30 o 37.62760 1.609648  200.5352       16.88277 16.06434      -31.7  213.8604       22.64195 183.8500       25.33629 38.67478 2.103356 35.65143 2.560694 3.023354       3.313798 0.06 
1 1 1 -12 5  31 o 20.80764 1.878981  62.32789       10.80578 20.69643      -84.2  52.44091       12.74769 87.56801       20.36786 18.86238 2.478871 24.14365 3.090230 -5.281271      3.961606 0.04 
1 1 1 -12 5  32 o 25.24927 1.549113  91.28156       10.87544 26.91240      157.5  89.80750       12.61736 95.54192       21.45034 24.92731 1.824316 24.92925 3.149935 -0.1943588E-02 3.640085 0.08 
1 1 1 -12 5  33 o 29.54145 1.505252  125.3464       12.38277 10.36168      -69.4  134.1550       13.75650 87.73254       28.42691 30.49862 1.620234 22.16965 4.733470 8.328974       5.003089 0.04 
1 1 1 -12 5  34 o 5.516406 2.338347  1.122293       6.246353 7.962201      152.9  2.194679       6.814377 -4.517580      15.62735 5.949105 2.476848 7.384179 3.377872 -1.435074      4.188651 0.01 
1 1 1 -12 5  35 f 10.83341 2.828335  19.42575       8.651239 4.076677      97.2   26.62260       10.20937 1.096723       16.29286 12.64604 2.944730 7.957287 3.562147 4.688753       4.621723 0.01 
1 1 1 -12 5  36 o 11.83224 3.345622  25.13554       11.55041 7.319374      -1.1   30.56359       16.13218 19.42604       16.54513 12.41084 4.049254 10.29871 4.005238 2.112136       5.695471 0.01 
1 1 1 -12 5  37 o 5.596758 2.670042  -9.878525      11.62155 7.471614      -159.2 -11.49842      17.55821 -8.615558      15.50360 6.803868 3.255714 6.621545 3.137329 0.1823230      4.521339 0.01 
1 1 1 -12 6  1  f 178.9206 2.407506  4473.078       120.3479 67.93814      83.4   4432.460       205.4884 4494.284       148.4766 178.0646 4.130466 179.3330 2.963377 -1.268463      5.083538 0.18 
1 1 1 -12 6  2  o 161.1129 1.937038  3626.669       87.19255 181.4437      -49.5  3727.082       126.5257 3535.857       120.3255 163.3149 2.772951 159.0714 2.707416 4.243576       3.875482 0.41 
1 1 1 -12 6  3  o 520.1860 5.425981  37846.01       788.5837 144.4645      -172.7 38012.39       1120.810 37682.91       1109.724 521.0112 7.699706 518.7552 7.656703 2.255981       10.85866 0.75 
1 1 1 -12 6  4  o 274.8022 2.983119  10553.14       229.0349 201.2785      88.1   10543.67       324.1790 10562.58       323.6303 274.6279 4.225026 274.8745 4.214090 -0.2466125     5.967361 0.65 
1 1 1 -12 6  5  f 133.3897 1.960280  2485.975       73.05522 85.37182      66.8   2439.734       88.64843 2583.851       128.9718 132.1378 2.401226 135.9678 3.395062 -3.829971      4.158405 0.18 
1 1 1 -12 6  6  o 297.7292 3.203424  12388.64       266.4690 93.90823      129.5  12239.50       372.6821 12544.64       381.1487 295.8650 4.508522 299.5275 4.554565 -3.662537      6.408653 0.42 
1 1 1 -12 6  7  f 161.2524 2.224088  3633.257       100.2003 52.65543      -150.6 3607.669       122.2014 3685.760       175.0466 160.6741 2.722197 162.3747 3.858554 -1.700577      4.722160 0.14 
1 1 1 -12 6  8  o 264.2064 2.875752  9755.623       212.2783 49.61931      -56.9  9751.325       300.3702 9759.911       300.0437 264.0909 4.070920 264.2075 4.064701 -0.1165771     5.752755 0.23 
1 1 1 -12 6  9  o 316.2674 3.383864  13982.35       299.0048 73.65143      60.2   14064.04       425.6374 13902.76       420.1297 317.0822 4.804598 315.2620 4.769809 1.820251       6.770173 0.39 
1 1 1 -12 6  10 o 253.5185 3.920727  8987.840       277.7072 21.76556      -156.0 0.000000       0.000000 8987.840       277.7072 ?        ?        253.5185 3.920727 ?              ?        0.11 
1 1 1 -12 6  11 o 140.8641 2.012671  2772.859       79.21075 63.96167      17.6   2742.358       135.9806 2788.524       97.45177 140.0406 3.475458 141.2495 2.469403 -1.208862      4.263422 0.19 
1 1 1 -12 6  12 o 71.66883 1.480455  717.6942       29.64396 38.85479      4.0    717.6728       52.05854 717.7044       36.06163 71.60349 2.606587 71.64278 1.803048 -0.3929901E-01 3.169429 0.07 
1 1 1 -12 6  13 o 170.2816 1.790964  4052.240       85.20510 51.11242      97.3   3910.181       131.2100 4155.827       112.0435 167.2200 2.808456 172.4200 2.325886 -5.199936      3.646529 0.23 
1 1 1 -12 6  14 o 238.9334 2.358946  7982.331       157.4729 94.66628      166.4  7887.551       246.9377 8047.292       204.4352 237.3497 3.723812 239.8303 3.050990 -2.480606      4.814075 0.54 
1 1 1 -12 6  15 o 210.0247 2.119101  6167.820       124.3463 125.2306      -10.9  6507.418       207.5162 5977.579       155.3183 215.5620 3.445634 206.7007 2.689489 8.861237       4.371012 0.64 
1 1 1 -12 6  16 o 96.73276 1.610432  1308.068       43.52381 31.36382      109.0  1414.031       55.42539 1137.620       70.29543 100.5570 1.972812 90.10435 2.795737 10.45264       3.421715 0.12 
1 1 1 -12 6  17 o 126.8470 1.352384  2249.030       47.92820 59.72414      -138.8 2350.320       70.63522 2162.606       65.24647 129.6310 1.950301 124.3522 1.877988 5.278870       2.707492 0.30 
1 1 1 -12 6  18 o 30.93072 1.164605  133.9014       10.04623 93.74605      4.0    133.5441       13.42803 134.3556       15.14067 30.86592 1.562201 30.94573 1.758428 -0.7981110E-01 2.352135 0.12 
1 1 1 -12 6  19 o 51.54659 1.070974  371.3505       15.42375 25.07772      -116.6 378.7376       22.24105 364.5065       21.40775 52.02154 1.531915 51.03574 1.503001 0.9858017      2.146106 0.06 
1 1 1 -12 6  20 o 83.23863 1.236779  968.5826       28.76259 22.07273      -106.1 973.5583       43.28783 964.6493       38.48698 83.41529 1.857417 83.04609 1.658761 0.3692017      2.490278 0.08 
1 1 1 -12 6  21 o 10.81188 2.705528  17.03514       8.152152 60.92320      -130.0 18.23447       9.660870 14.06936       15.19203 11.21033 3.018027 10.89856 3.916889 0.3117685      4.944746 0.03 
1 1 1 -12 6  22 o 100.2055 2.084417  1406.393       58.35619 17.22293      128.2  0.000000       0.000000 1406.393       58.35619 ?        ?        100.2055 2.084417 ?              ?        0.08 
1 1 1 -12 6  23 o 24.76362 1.333652  86.02403       9.193102 32.85729      -45.2  101.3316       10.96128 49.72180       16.88011 26.87221 1.465528 18.50600 3.389638 8.366207       3.692888 0.04 
1 1 1 -12 6  24 o 54.25260 1.253498  411.7381       19.00006 29.31490      83.6   424.7849       21.59613 367.0482       39.96959 55.07794 1.404565 51.00574 2.815711 4.072205       3.146591 0.07 
1 1 1 -12 6  25 o 77.05058 1.211008  830.6702       26.06956 7.215615      34.7   841.1107       32.64240 812.2831       43.31876 77.49918 1.507558 76.05415 2.040491 1.445023       2.536994 0.03 
1 1 1 -12 6  26 o 62.99018 1.447060  555.9542       25.46655 42.23428      -176.4 555.9542       25.46655 0.000000       0.000000 62.99018 1.447060 ?        ?        ?              ?        0.15 
1 1 1 -12 6  27 o 21.12354 1.558988  62.97744       9.135858 29.71012      8.9    67.08578       10.50436 50.21975       18.51071 21.77864 1.740829 18.39043 3.730365 3.388206       4.116565 0.04 
1 1 1 -12 6  28 o 35.25352 1.262419  174.6085       12.41409 31.30552      -179.5 175.9233       14.55154 171.0932       23.79420 35.34925 1.476643 34.61704 2.476560 0.7322044      2.883371 0.09 
1 1 1 -12 6  29 o 38.82065 1.407265  212.3350       15.23808 17.43296      -122.0 197.7832       18.96392 238.8506       25.59884 37.35659 1.822480 40.91205 2.248178 -3.555466      2.894087 0.06 
1 1 1 -12 6  30 o 9.569147 2.656403  13.64806       7.352979 15.44646      39.0   16.01300       8.088975 2.397598       17.64282 10.33027 2.752985 9.189569 3.913903 1.140699       4.785140 0.01 
1 1 1 -12 6  31 o 13.25062 3.207903  27.22091       11.74749 3.114538      -164.0 25.37588       14.84123 30.31629       19.22312 12.70686 3.849328 13.76374 4.414415 -1.056881      5.856995 0.00 
1 1 1 -12 6  32 o 15.15112 1.895465  33.59296       7.848564 25.92749      164.1  38.55107       8.638713 10.14861       18.78497 16.22684 1.944134 10.09995 4.149723 6.126889       4.582560 0.05 
1 1 1 -12 6  33 o 16.10712 1.907808  38.27572       8.418949 26.17879      -17.5  51.11637       9.570771 -5.647390      17.70109 18.66399 1.860147 7.866730 3.597253 10.79726       4.049737 0.05 
1 1 1 -12 6  34 o 12.96293 2.414018  26.19454       8.421253 4.691086      -60.5  29.98980       9.129128 4.529856       21.81146 13.87368 2.444466 9.346367 4.156799 4.527316       4.822281 0.01 
1 1 1 -12 6  35 o 11.66623 2.721505  22.32967       8.707305 3.553485      9.7    36.99325       10.35619 -13.03866      16.08375 15.25896 2.516879 6.581472 3.140170 8.677492       4.024344 0.01 
1 1 1 -12 6  36 o 20.48090 1.957700  63.94994       11.06610 6.108337      -179.8 88.31278       14.14616 25.53096       17.76427 23.90082 2.141092 11.24313 4.202985 12.65769       4.716923 0.02 
1 1 1 -12 7  1  o 110.6460 1.806612  1710.482       55.84851 46.47722      -173.4 1738.991       101.5762 1698.130       66.86170 111.4974 3.264256 110.2421 2.170797 1.255318       3.920170 0.08 
1 1 1 -12 7  2  o 301.1330 3.242909  12673.75       272.8374 180.5782      84.3   12712.72       387.3527 12635.38       384.3654 301.5228 4.598070 300.6057 4.576530 0.9171448      6.487440 0.65 
1 1 1 -12 7  3  o 143.4586 1.788021  2875.391       71.66548 148.9824      -7.3   2860.516       101.6125 2890.113       101.0901 143.0765 2.541956 143.8152 2.515898 -0.7387085     3.576490 0.33 
1 1 1 -12 7  4  o 206.4909 2.336359  5957.878       134.7880 115.1320      153.7  5969.862       191.5029 5946.114       189.7474 206.6722 3.316519 206.2615 3.292660 0.4107361      4.673426 0.36 
1 1 1 -12 7  5  o 314.2010 3.367756  13798.42       295.6371 103.5446      149.3  13679.15       414.9501 13921.38       421.3105 312.7570 4.748736 315.5117 4.779428 -2.754761      6.737464 0.48 
1 1 1 -12 7  6  o 155.3286 2.666690  3371.611       115.7270 20.05249      -79.2  3371.611       115.7270 0.000000       0.000000 155.3286 2.666690 ?        ?        ?              ?        0.05 
1 1 1 -12 7  7  o 161.6024 1.927236  3648.906       87.01488 88.83103      153.2  3651.487       123.6439 3646.374       122.4796 161.6432 2.737818 161.5305 2.713927 0.1126556      3.855003 0.25 
1 1 1 -12 7  8  o 317.3375 3.397423  14077.30       301.2186 45.31216      -148.9 14153.60       428.8896 14003.04       423.1434 318.0860 4.826031 316.3931 4.786849 1.692871       6.797389 0.25 
1 1 1 -12 7  9  o 112.5674 1.527927  1770.413       48.05364 105.0105      -32.6  1736.205       67.38585 1805.807       68.54521 111.4658 2.163795 113.6782 2.158187 -2.212395      3.056105 0.23 
1 1 1 -12 7  10 o 203.5984 2.303089  5793.120       131.0075 44.82389      70.3   5703.668       182.9348 5887.295       187.7022 201.9787 3.241754 205.2026 3.273978 -3.223862      4.607375 0.19 
1 1 1 -12 7  11 o 98.24729 1.645637  1348.761       45.17159 30.65874      -170.7 1339.478       78.58085 1353.343       55.20416 97.84014 2.877803 98.40775 2.007852 -0.5676117     3.509020 0.07 
1 1 1 -12 7  12 o 73.99429 1.140377  764.9685       23.57532 53.11093      -40.1  761.7092       38.07991 766.9942       30.02035 73.80421 1.848186 74.08870 1.450284 -0.2844925     2.349280 0.10 
1 1 1 -12 7  13 f 18.17400 1.589337  46.51005       7.988946 72.70876      115.7  49.90098       16.47486 45.46756       9.134818 18.61115 3.288626 17.94165 1.848766 0.6695023      3.772664 0.04 
1 1 1 -12 7  14 o 207.0296 2.090003  5992.394       120.8899 39.47368      -4.8   5981.381       191.6017 5999.677       155.8204 206.7111 3.317605 207.0996 2.692988 -0.3884735     4.273018 0.24 
1 1 1 -12 7  15 o 47.76604 1.101021  318.8194       14.69351 80.03551      -96.3  300.9721       24.77520 328.5031       18.24944 46.35674 1.917042 48.46378 1.349101 -2.107040      2.344168 0.14 
1 1 1 -12 7  16 o 155.0841 1.530612  3362.122       66.31980 50.29926      24.1   3408.853       95.35789 3318.342       92.29768 156.1025 2.186432 154.0202 2.144876 2.082291       3.062839 0.30 
1 1 1 -12 7  17 o 116.2838 2.162694  1891.902       70.26275 4.625220      -177.4 1891.902       70.26275 0.000000       0.000000 116.2838 2.162694 ?        ?        ?              ?        0.02 
1 1 1 -12 7  18 o 63.33607 1.058160  560.6165       18.72463 40.56632      -147.8 571.3462       27.55935 551.4164       25.51940 63.92413 1.543097 62.80247 1.454397 1.121658       2.120476 0.11 
1 1 1 -12 7  19 o 49.05497 1.105558  336.3352       15.15219 49.61005      52.9   336.6749       22.36344 336.0469       20.60168 49.03752 1.634582 48.99997 1.506650 0.3755188E-01  2.223028 0.11 
1 1 1 -12 7  20 o 93.23123 1.287374  1215.201       33.53334 52.24891      -114.4 1125.126       48.34057 1298.750       46.55635 89.66508 1.929646 96.35216 1.729445 -6.687080      2.591238 0.21 
1 1 1 -12 7  21 o 30.26083 1.914059  128.6876       16.09963 92.28079      107.8  0.000000       0.000000 128.6876       16.09963 ?        ?        30.26083 1.914059 ?              ?        0.12 
1 1 1 -12 7  22 o 71.74883 1.149125  719.7408       23.03525 17.08262      38.1   783.1467       30.10583 630.1982       35.77675 74.82455 1.440110 67.06066 1.911461 7.763893       2.393241 0.05 
1 1 1 -12 7  23 o 57.73561 1.754866  467.1898       28.27444 41.65824      157.5  467.1898       28.27444 0.000000       0.000000 57.73561 1.754866 ?        ?        ?              ?        0.11 
1 1 1 -12 7  24 o 24.67367 1.341919  85.43566       9.215799 22.77124      -15.2  72.81726       10.54068 126.3791       18.98709 22.74124 1.670649 29.92006 2.288729 -7.178820      2.833611 0.03 
1 1 1 -12 7  25 o 23.62049 1.420493  78.40408       9.330983 37.87307      146.5  70.71838       10.55008 106.0135       19.99602 22.39819 1.698565 27.31023 2.654072 -4.912039      3.151067 0.05 
1 1 1 -12 7  26 o 20.87391 1.543954  61.42632       8.940542 44.64590      -66.1  62.84247       10.12408 56.40952       19.05520 21.08983 1.733481 19.60160 3.612521 1.488226       4.006903 0.05 
1 1 1 -12 7  27 f 31.36037 1.516480  138.4091       13.24767 19.43616      133.8  138.4091       13.24767 0.000000       0.000000 31.36037 1.516480 ?        ?        ?              ?        0.04 
1 1 1 -12 7  28 o 22.31492 1.461754  70.30072       9.063227 9.442744      150.3  76.52811       10.23548 47.68961       19.50366 23.26571 1.584088 17.72514 4.029894 5.540573       4.330055 0.02 
1 1 1 -12 7  29 o 30.08183 1.672186  128.1881       13.99869 15.75678      -15.3  122.7759       18.08240 136.2838       22.11525 29.28107 2.227040 30.72572 2.600597 -1.444653      3.423859 0.04 
1 1 1 -12 7  30 o 26.66105 1.416116  100.6455       10.51057 8.443281      -45.0  110.4311       12.12017 70.96826       21.10702 27.89096 1.561608 21.54934 3.634952 6.341623       3.956198 0.02 
1 1 1 -12 7  31 o 23.07275 1.525725  75.95972       9.780062 3.272833      81.1   72.54220       11.06127 88.20167       20.93506 22.46161 1.777068 24.07594 3.190769 -1.614336      3.652257 0.01 
1 1 1 -12 7  32 o 8.188656 3.223007  7.238591       10.82061 3.744923      -119.7 0.5646977      13.27955 20.42464       18.66599 7.655496 3.328871 11.62163 4.315381 -3.966134      5.450128 0.00 
1 1 1 -12 7  33 o 24.34189 1.476360  85.34616       9.993337 7.273241      -110.5 92.22657       11.70871 66.88853       19.17741 25.20138 1.672391 20.17596 3.530617 5.025421       3.906680 0.02 
1 1 1 -12 7  34 o 18.09698 1.862956  48.70636       9.284909 8.855936      89.0   53.33675       10.86483 36.16726       17.87918 18.79235 2.105494 13.88837 4.228625 4.903985       4.723809 0.02 
1 1 1 -12 7  35 f 17.01110 2.299141  45.11441       10.64771 8.472008      162.2  49.13790       11.84450 28.16837       24.30801 17.62506 2.473301 11.73862 4.759061 5.886439       5.363383 0.02 
1 1 1 -12 7  36 o 10.98691 3.055439  21.19699       9.718472 12.33208      -19.3  40.67803       12.06046 -14.87644      16.41162 15.52337 2.887012 6.384663 3.078864 9.138707       4.220692 0.02 
1 1 1 -12 8  1  o 52.88436 1.342611  390.9828       19.82152 99.17799      140.1  367.1835       28.27629 413.9766       27.79365 51.22489 1.979470 54.40165 1.831227 -3.176762      2.696607 0.09 
1 1 1 -12 8  2  o 165.5028 2.294953  3827.468       106.1182 150.7369      15.0   3794.614       185.6657 3843.408       129.3235 164.7432 4.033791 165.8360 2.791180 -1.092789      4.905319 0.38 
1 1 1 -12 8  3  o 286.1712 3.097044  11445.86       247.6191 53.01512      -131.0 11360.08       348.0714 11533.76       352.3401 285.0265 4.370914 287.1958 4.391098 -2.169312      6.195694 0.24 
1 1 1 -12 8  4  o 87.24079 1.391801  1063.320       33.92404 115.6320      -38.8  1130.246       50.59697 1008.665       45.72394 89.93938 2.013556 84.96516 1.926158 4.974228       2.786484 0.17 
1 1 1 -12 8  5  o 195.6690 2.586324  5350.351       141.3891 103.2550      -60.3  5333.797       173.1285 5383.500       244.9980 195.3482 3.172110 196.2037 4.469353 -0.8554382     5.480638 0.33 
1 1 1 -12 8  6  f 261.0490 2.854760  9524.199       208.2105 107.9057      -105.7 10043.79       310.5242 9099.786       280.6458 268.0056 4.147063 255.1125 3.937458 12.89308       5.718541 0.45 
1 1 1 -12 8  7  o 178.5973 2.402447  4457.448       119.8780 187.9387      121.1  4424.779       146.3265 4524.126       209.0521 177.9256 2.943564 179.8638 4.160063 -1.938141      5.096145 0.53 
1 1 1 -12 8  8  o 251.4390 2.756912  8836.416       193.6718 119.6808      -80.3  9063.401       281.0736 8631.230       267.2365 254.5769 3.951758 248.4401 3.850022 6.136780       5.517161 0.51 
1 1 1 -12 8  9  o 122.6659 1.843713  2102.555       63.18705 69.75642      131.1  1972.741       104.6830 2176.960       79.25283 118.7456 3.158156 124.8086 2.272790 -6.063049      3.890954 0.18 
1 1 1 -12 8  10 o 173.7805 2.034648  4220.392       98.78730 23.08411      101.1  4261.305       141.2651 4181.236       138.1980 174.5857 2.896112 172.9394 2.860205 1.646317       4.070410 0.09 
1 1 1 -12 8  11 o 261.1154 2.547012  9531.560       185.8122 170.8431      -84.1  9957.265       306.9327 9285.287       233.4519 266.7250 4.118781 257.6614 3.242927 9.063629       5.242226 0.74 
1 1 1 -12 8  12 o 133.9550 1.515870  2507.470       56.73248 47.50276      113.2  2839.437       99.40060 2347.086       69.09102 142.5082 2.496539 129.5882 1.908294 12.91998       3.142339 0.18 
1 1 1 -12 8  13 o 91.80524 1.392561  1177.769       35.71844 55.77346      116.7  1150.009       50.50746 1205.542       50.51956 90.70106 1.993115 92.86663 1.947104 -2.165573      2.786345 0.15 
1 1 1 -12 8  14 f 39.85963 1.176091  222.2054       13.08308 57.55564      166.3  211.4060       25.93771 225.8906       15.15178 38.80334 2.404309 40.18166 1.351585 -1.378323      2.758167 0.07 
1 1 1 -12 8  15 o 176.1313 2.368315  4340.177       116.5431 114.3933      -97.4  0.000000       0.000000 4340.177       116.5431 ?        ?        176.1313 2.368315 ?              ?        0.62 
1 1 1 -12 8  16 o 123.6294 1.452446  2136.558       50.16866 38.70286      5.2    2174.536       66.06789 2084.834       77.10164 124.6940 1.896418 122.0658 2.260783 2.628235       2.950854 0.20 
1 1 1 -12 8  17 o 126.9184 1.357976  2251.706       48.15345 31.79166      153.7  2365.673       71.70497 2158.092       64.98796 130.0438 1.973553 124.2158 1.872601 5.828003       2.720578 0.17 
1 1 1 -12 8  18 o 142.6721 1.466878  2845.989       58.47147 19.74445      -148.8 2922.814       85.42909 2778.279       80.20062 144.5178 2.115795 140.9085 2.037182 3.609344       2.937124 0.12 
1 1 1 -12 8  19 o 49.18850 1.258664  338.4535       17.28332 48.84162      148.6  374.7272       23.09188 292.2512       26.06124 51.73833 1.599403 45.65063 2.048544 6.087700       2.598966 0.11 
1 1 1 -12 8  20 o 83.57270 1.545941  976.8628       36.09676 80.11865      134.9  967.6552       60.55902 981.9369       44.95572 83.04430 2.613359 83.76201 1.920998 -0.7177048     3.243437 0.28 
1 1 1 -12 8  21 o 94.66401 1.319096  1253.112       34.88770 44.03259      41.3   1310.692       53.24805 1209.803       46.18058 96.75430 1.969802 92.97540 1.777790 3.778893       2.653424 0.18 
1 1 1 -12 8  22 o 36.68507 1.128935  188.3416       11.55718 47.71983      -40.8  189.9291       14.02771 184.9872       20.39163 36.82411 1.365831 36.28379 2.019507 0.5403214      2.438012 0.08 
1 1 1 -12 8  23 o 25.91693 1.305784  94.20075       9.424629 31.06082      142.5  85.93916       11.02598 116.6086       18.15871 24.72509 1.604801 28.74110 2.280036 -4.016008      2.788181 0.04 
1 1 1 -12 8  24 o 57.91171 1.318634  469.3014       21.33543 25.95698      -71.0  494.1167       29.09739 440.4453       31.37712 59.35834 1.756465 56.00473 2.008544 3.353603       2.668224 0.07 
1 1 1 -12 8  25 o 45.05754 1.176638  284.2972       14.79958 27.68423      -34.0  280.5789       17.75980 292.7470       26.77241 44.73653 1.422714 45.60176 2.107029 -0.8652267     2.542378 0.07 
1 1 1 -12 8  26 o 44.50185 1.194145  277.5397       14.83383 51.69734      110.8  300.1410       18.00463 229.7770       26.17349 46.25322 1.394852 40.30011 2.334574 5.953106       2.719531 0.14 
1 1 1 -12 8  27 o 36.76963 1.240168  189.7912       12.72210 8.153385      -65.8  188.8880       14.80350 192.3430       24.88150 36.64949 1.448579 36.76354 2.436155 -0.1140480     2.834296 0.02 
1 1 1 -12 8  28 o 54.37382 1.892974  418.2724       28.71325 37.86472      34.1   517.5341       37.66446 280.5379       44.36722 60.34137 2.237994 43.74249 3.663979 16.59889       4.293409 0.17 
1 1 1 -12 8  29 o 8.428788 2.491364  10.35921       6.275164 24.61932      -168.5 12.00661       6.686305 -1.813938      18.17560 9.021218 2.543660 8.850552 3.870657 0.1706667      4.631651 0.02 
1 1 1 -12 8  30 o 14.65347 1.937378  31.14468       7.737542 20.46835      -4.4   35.34933       8.406528 7.836633       19.79269 15.61669 1.970494 10.26414 4.242634 5.352556       4.677904 0.03 
1 1 1 -12 8  31 o 29.31156 1.403180  122.1824       11.45777 4.666425      -121.8 133.4762       13.27987 89.28872       22.66362 30.57637 1.559675 23.96417 3.487210 6.612206       3.820107 0.02 
1 1 1 -12 8  32 f 15.57961 1.882366  35.59813       8.027632 25.89219      118.3  35.29443       8.785826 37.13334       19.75384 15.42840 2.092072 14.60913 4.444127 0.8192749      4.911927 0.05 
1 1 1 -12 8  33 o 10.05055 3.275896  16.24914       10.55984 19.30027      -109.6 24.47012       13.64330 3.965471       16.67715 11.98633 3.702250 8.628750 3.741435 3.357584       5.263553 0.03 
1 1 1 -12 8  34 o 5.778326 2.518009  0.1626637      7.632504 5.192744      132.9  2.999799       8.714649 -9.180337      15.81441 6.630758 2.783646 6.910250 3.241447 -0.2794919     4.272665 0.00 
1 1 1 -12 8  35 o 25.80527 1.921599  100.3728       13.75477 10.19074      -11.4  162.8923       19.80377 42.10403       19.11868 32.55571 2.189999 14.36726 4.372406 18.18845       4.890198 0.04 
1 1 1 -12 8  36 o 17.09578 3.677436  54.63795       17.04318 4.787313      -153.2 54.63795       17.04318 0.000000       0.000000 17.09578 3.677436 ?        ?        ?              ?        0.01 
1 1 1 -12 9  2  o 242.6297 2.684158  8227.505       181.9545 202.0203      -26.4  8118.246       254.5296 8341.693       260.2095 240.9590 3.780806 244.2506 3.813087 -3.291656      5.369741 0.65 
1 1 1 -12 9  3  o 202.3981 2.668284  5725.162       150.8862 98.06372      -172.5 6033.022       194.3001 5257.459       239.4865 207.7421 3.347633 193.8793 4.421184 13.86275       5.545585 0.34 
1 1 1 -12 9  4  o 465.8225 5.643232  30373.37       734.4449 110.1815      -142.9 30269.06       1269.618 30425.83       900.3873 464.0876 9.791797 465.9903 6.915789 -1.902618      11.98780 0.68 
1 1 1 -12 9  5  o 70.39081 1.317810  692.2485       25.91669 44.78439      -131.7 741.9365       39.10833 653.3412       34.60662 72.84323 1.923310 68.35656 1.813644 4.486671       2.643564 0.06 
1 1 1 -12 9  6  o 161.4474 1.933679  3642.135       87.22201 169.9294      73.4   3697.954       125.6454 3590.215       121.1770 162.6577 2.764784 160.2725 2.706140 2.385208       3.868749 0.47 
1 1 1 -12 9  7  o 216.8520 2.431900  6572.077       147.3398 26.92706      -41.6  6571.035       209.0996 6573.104       207.6479 216.7855 3.452329 216.8210 3.427799 -0.3549194E-01 4.865016 0.12 
1 1 1 -12 9  8  o 157.0216 2.170461  3445.661       95.21870 59.88687      161.8  3490.968       167.0964 3423.874       115.8725 157.9863 3.785619 156.5091 2.649904 1.477234       4.620920 0.20 
1 1 1 -12 9  9  o 97.29131 2.792571  1324.391       75.82973 48.89608      -120.2 0.000000       0.000000 1324.391       75.82973 ?        ?        97.29131 2.792571 ?              ?        0.11 
1 1 1 -12 9  10 f 115.4668 1.553134  1863.005       50.10452 58.27331      -21.4  1863.392       71.35760 1862.628       70.36972 115.4626 2.212015 115.4398 2.181823 0.2282715E-01  3.106986 0.17 
1 1 1 -12 9  11 o 28.53031 1.465415  114.0414       11.64181 30.29181      69.3   127.6730       17.74539 103.7412       15.42533 30.14800 2.120286 27.16660 2.047369 2.981403       2.947428 0.02 
1 1 1 -12 9  12 o 207.3450 2.092333  6010.075       121.2091 19.98024      130.7  6027.621       193.0380 5998.655       155.7373 207.5333 3.329233 207.0992 2.691556 0.4340973      4.281152 0.12 
1 1 1 -12 9  13 o 162.9406 1.737484  3711.124       79.09715 57.36802      -0.2   4020.237       134.7233 3548.528       97.71013 169.5036 2.844806 159.3020 2.195368 10.20158       3.593406 0.28 
1 1 1 -12 9  14 o 105.8629 2.072795  1567.245       61.30712 45.81313      -167.8 0.000000       0.000000 1567.245       61.30712 ?        ?        105.8629 2.072795 ?              ?        0.18 
1 1 1 -12 9  15 o 103.5001 1.444931  1497.385       41.78291 47.06642      148.6  1493.019       83.16235 1498.859       48.32515 103.2127 2.886753 103.5401 1.670528 -0.3274384     3.335267 0.20 
1 1 1 -12 9  16 o 127.6704 1.495288  2278.703       53.33669 37.49610      -49.6  2423.225       91.32101 2203.879       65.70883 131.5698 2.484298 125.5299 1.873551 6.039886       3.111580 0.20 
1 1 1 -12 9  17 o 104.2171 1.219043  1518.102       35.49514 14.90455      -131.9 1596.478       52.89383 1453.892       47.87586 106.8403 1.771981 101.9636 1.680585 4.876648       2.442188 0.07 
1 1 1 -12 9  18 o 84.57928 1.266472  1000.007       29.92750 20.45385      -174.3 1020.316       51.40683 989.5951       36.80814 85.35175 2.157475 84.12273 1.566101 1.229019       2.665966 0.08 
1 1 1 -12 9  19 f 71.92290 1.161851  723.0902       23.34685 70.41043      -55.3  819.2563       37.10387 660.0594       30.03894 76.52622 1.735394 68.69887 1.565036 7.827354       2.336863 0.22 
1 1 1 -12 9  20 o 84.39024 1.626733  996.2809       38.35476 72.32248      35.9   1038.596       44.77344 879.6170       74.34345 86.14494 1.860287 79.03986 3.374319 7.105072       3.853141 0.26 
1 1 1 -12 9  21 o 96.37936 1.329072  1299.040       35.78849 32.36421      -8.0   1227.567       51.53645 1365.608       49.73667 93.62937 1.970115 98.77281 1.802306 -5.143440      2.670142 0.14 
1 1 1 -12 9  22 o 47.12885 1.278389  310.8798       16.81742 28.50644      -83.4  292.7036       22.15880 335.5727       25.82732 45.69102 1.738994 48.91145 1.893560 -3.220432      2.570927 0.06 
1 1 1 -12 9  23 o 157.6333 1.710542  3480.152       75.33424 64.39751      93.2   3579.191       98.43269 3340.116       117.0461 159.7240 2.205760 154.1264 2.718123 5.597641       3.500510 0.43 
1 1 1 -12 9  24 o 57.96217 1.151661  469.9951       18.65005 33.58114      -104.9 488.4460       23.10427 435.4885       31.59627 59.06873 1.399987 55.67259 2.034767 3.396133       2.469866 0.10 
1 1 1 -12 9  25 o 66.68172 1.351948  622.7442       25.18707 27.15601      160.3  639.2576       34.39468 603.6486       36.98612 67.46435 1.826442 65.51672 2.023003 1.947624       2.725515 0.10 
1 1 1 -12 9  26 o 62.58426 1.183918  548.6510       20.70130 13.04683      27.1   560.9780       25.38858 524.1984       35.75795 63.24268 1.436869 60.95979 2.102660 2.282890       2.546718 0.06 
1 1 1 -12 9  27 o 46.47606 1.585585  304.1214       20.55858 23.91432      53.4   325.6073       29.59319 284.0793       28.58165 47.91539 2.216584 44.72442 2.295020 3.190975       3.190667 0.09 
1 1 1 -12 9  28 o 37.55237 1.261921  198.3130       13.22096 25.44623      -94.0  207.6242       15.48292 173.2457       25.40407 38.38518 1.446292 34.70230 2.640011 3.682880       3.010219 0.09 
1 1 1 -12 9  29 o 29.75606 1.476703  125.2403       12.23828 14.41882      85.1   135.8316       13.19385 59.96521       32.75441 30.97798 1.529157 19.03432 5.708105 11.94366       5.909381 0.04 
1 1 1 -12 9  30 o 21.37940 1.551774  65.15475       9.205945 20.42942      174.0  68.12527       10.17548 51.75741       21.60966 21.82634 1.681599 17.87600 4.365201 3.950336       4.677901 0.05 
1 1 1 -12 9  31 o 35.85118 1.325919  182.5532       13.25813 0.2224259     -28.2  192.7062       15.36340 152.9349       26.24033 36.75231 1.499356 31.75723 2.992725 4.995083       3.347307 0.00 
1 1 1 -12 9  32 o 17.99976 1.747613  47.18803       8.678178 9.069349      117.2  51.08511       9.769857 32.61496       18.89270 18.66707 1.899714 13.68212 4.375093 4.984949       4.769733 0.02 
1 1 1 -12 9  33 o 12.60741 2.252529  24.38177       7.643068 12.49647      138.7  26.50805       8.587629 16.27982       16.76321 13.06161 2.443025 10.35367 4.030157 2.707936       4.712805 0.02 
1 1 1 -12 9  34 o 8.225441 3.598915  3.990682       15.72889 12.60504      -40.0  0.000000       0.000000 3.990682       15.72889 ?        ?        8.225441 3.598915 ?              ?        0.01 
1 1 1 -12 9  35 o 11.74593 3.892929  26.54187       14.88816 7.958409      32.2   31.12844       17.71223 15.49929       27.48306 12.36487 4.246111 10.32372 4.623595 2.041152       6.277507 0.01 
1 1 1 -12 9  36 o 6.872646 3.092905  0.2632025      12.46361 8.154883      -154.2 -5.803117      14.26934 19.78470       25.59751 6.605065 3.092097 10.27525 4.539908 -3.670181      5.492889 0.01 
1 1 1 -12 10 1  o 160.7970 1.947348  3613.042       87.48473 147.2879      0.8    3627.620       124.5414 3598.841       122.9188 161.0952 2.767070 160.4559 2.741901 0.6393738      3.895472 0.43 
1 1 1 -12 10 2  o 302.4574 3.767959  12793.78       318.4059 50.53874      5.5    12597.03       384.5354 13222.90       567.8852 300.0412 4.587168 307.1274 6.618067 -7.086243      8.052386 0.30 
1 1 1 -12 10 3  o 222.0001 2.489582  6888.053       154.4153 50.67363      -57.5  6963.339       221.0883 6816.351       215.7615 223.1546 3.546084 220.7897 3.497714 2.364914       4.980835 0.22 
1 1 1 -12 10 4  o 197.3563 2.261760  5443.237       124.7120 44.36509      38.9   5714.064       184.8678 5217.055       168.9447 202.1620 3.273037 193.1770 3.130245 8.985062       4.528930 0.18 
1 1 1 -12 10 5  o 166.6025 2.295517  3879.093       106.8496 138.2575      168.9  3962.669       191.5247 3841.325       128.7476 168.3103 4.072894 165.7730 2.779808 2.537354       4.931105 0.44 
1 1 1 -12 10 6  o 197.5911 2.257051  5456.415       124.6005 81.26670      75.3   5574.163       180.2713 5348.707       172.4145 199.6655 3.231563 195.5901 3.155123 4.075439       4.516392 0.33 
1 1 1 -12 10 7  o 151.6429 2.121156  3213.732       89.86808 100.8828      -128.0 3301.906       159.3121 3172.579       108.8379 153.6418 3.711323 150.6532 2.585775 2.988510       4.523290 0.33 
1 1 1 -12 10 8  o 142.5746 1.769837  2840.586       70.49954 16.66861      -69.1  2841.031       100.4489 2840.154       98.97036 142.5617 2.521922 142.5410 2.485160 0.2064514E-01  3.540637 0.06 
1 1 1 -12 10 9  o 321.2497 3.439071  14437.06       308.6703 35.51042      47.8   14974.15       453.4863 13973.42       421.3359 326.9212 4.964897 315.8430 4.774704 11.07828       6.888251 0.29 
1 1 1 -12 10 10 o 127.4122 3.249998  2272.567       115.5980 15.08841      -95.6  0.000000       0.000000 2272.567       115.5980 ?        ?        127.4122 3.249998 ?              ?        0.05 
1 1 1 -12 10 11 o 129.3515 1.663647  2338.415       60.12341 89.60104      178.9  2411.210       87.89997 2274.414       82.41912 131.3174 2.395828 127.5421 2.312936 3.775337       3.330115 0.32 
1 1 1 -12 10 12 o 172.9101 1.813406  4179.318       87.60445 64.09486      -70.9  4252.983       141.5871 4133.623       111.5125 174.3379 2.906839 171.9263 2.321508 2.411591       3.720096 0.33 
1 1 1 -12 10 13 o 85.57484 1.883145  1023.871       45.02365 98.74840      97.9   0.000000       0.000000 1023.871       45.02365 ?        ?        85.57484 1.883145 ?              ?        0.31 
1 1 1 -12 10 14 o 42.71312 1.356398  255.2526       16.16622 33.37115      24.2   0.000000       0.000000 255.2526       16.16622 ?        ?        42.71312 1.356398 ?              ?        0.06 
1 1 1 -12 10 15 o 169.7125 2.300837  4030.476       109.0964 49.66796      -164.7 0.000000       0.000000 4030.476       109.0964 ?        ?        169.7125 2.300837 ?              ?        0.34 
1 1 1 -12 10 16 o 161.4580 1.922068  3646.482       86.70399 31.69658      -64.5  3905.377       183.0695 3571.617       98.44522 166.7413 3.929724 159.7585 2.205565 6.982819       4.506356 0.22 
1 1 1 -12 10 17 o 33.64658 1.438454  158.5687       13.49101 37.84628      -101.6 0.000000       0.000000 158.5687       13.49101 ?        ?        33.64658 1.438454 ?              ?        0.06 
1 1 1 -12 10 18 o 44.02274 1.573036  271.3757       19.31648 17.71564      -60.0  271.3757       19.31648 0.000000       0.000000 44.02274 1.573036 ?        ?        ?              ?        0.04 
1 1 1 -12 10 19 o 99.43647 1.297054  1382.423       36.03417 59.46685      44.1   1505.282       58.11246 1305.676       45.93024 103.6998 2.005768 96.60729 1.701680 7.092484       2.630365 0.26 
1 1 1 -12 10 20 o 52.75361 1.156495  389.0630       17.04538 12.74312      100.3  426.6866       24.99439 356.3515       23.30571 55.20117 1.622389 50.43978 1.656028 4.761395       2.318312 0.03 
1 1 1 -12 10 21 o 116.9155 1.620304  1912.877       52.92723 30.53908      -100.8 2018.679       60.37352 1561.578       110.0118 120.0807 1.799544 105.1697 3.750019 14.91096       4.159448 0.16 
1 1 1 -12 10 22 o 84.67751 1.215634  1002.837       28.75953 55.08472      171.3  1060.373       37.09473 916.1398       45.53485 87.04322 1.525339 80.85103 2.015801 6.192192       2.527867 0.21 
1 1 1 -12 10 23 o 87.87505 1.246561  1080.306       30.60483 25.95580      61.7   1157.246       39.73502 968.0912       47.98692 90.91231 1.564371 83.07983 2.067362 7.832474       2.592536 0.11 
1 1 1 -12 10 24 o 29.41597 1.268168  121.3344       10.39799 34.61949      154.1  109.0029       11.95407 159.6670       21.07614 27.85176 1.542237 33.63125 2.256092 -5.779495      2.732846 0.06 
1 1 1 -12 10 25 f 11.97903 2.142712  20.79176       6.907994 34.13449      -95.6  14.13412       7.538881 55.64949       17.25028 9.842010 2.673084 19.54168 3.275330 -9.699666      4.227667 0.02 
1 1 1 -12 10 26 o 61.40004 1.556579  529.8273       26.68089 31.93130      13.5   528.0376       40.17203 531.2398       35.68943 61.05914 2.359284 61.33582 2.085676 -0.2766724     3.149011 0.14 
1 1 1 -12 10 27 o 36.80572 1.252811  190.3389       12.86407 22.30494      -168.3 197.8628       15.02811 169.7112       24.88333 37.49301 1.437303 34.41650 2.607196 3.076511       2.977131 0.07 
1 1 1 -12 10 28 o 42.53922 1.239693  254.5067       14.71808 6.554611      -9.1   253.6916       17.29269 256.6493       28.03556 42.41533 1.461431 42.33834 2.379666 0.7698822E-01  2.792596 0.03 
1 1 1 -12 10 29 o 21.92476 1.528831  68.28222       9.306271 12.78936      51.3   64.26314       10.27916 86.54978       21.91466 21.21159 1.750053 24.00796 3.358942 -2.796366      3.787503 0.03 
1 1 1 -12 10 30 o 19.84962 1.728566  56.60234       9.490742 20.64489      -126.6 59.14986       9.965469 31.75864       31.12051 20.27892 1.776839 14.43381 5.524749 5.845112       5.803448 0.05 
1 1 1 -12 10 31 o 9.072563 2.495756  12.57213       6.523494 9.021782      21.3   10.77284       6.928468 26.62769       19.36472 8.481253 2.641392 12.76476 4.437129 -4.283504      5.163823 0.01 
1 1 1 -12 10 32 o 12.25665 2.316779  22.94581       7.642938 12.12850      -3.9   28.74887       8.460596 -2.798766      17.82030 13.77125 2.278569 8.169742 3.685539 5.601513       4.333021 0.02 
1 1 1 -12 10 33 f 6.712087 2.728629  4.151040       8.016263 14.21662      -175.7 0.9567698      9.197080 14.24979       16.35302 6.427145 2.782655 9.895784 3.940739 -3.468640      4.824167 0.01 
1 1 1 -12 10 34 o 5.003428 2.313602  -4.471023      7.611563 3.329334      -6.2   -3.011349      8.722355 -9.132035      15.58641 5.595507 2.545755 6.782807 3.193036 -1.187300      4.083669 0.00 
1 1 1 -12 10 35 o 16.28221 3.142519  45.76562       13.77776 12.44102      -5.1   47.92800       16.08158 39.79856       26.71424 16.11992 3.655213 12.72530 5.046713 3.394620       6.231364 0.03 
1 1 1 -12 10 36 o 6.206515 2.893067  -5.065331      12.27397 17.18184      145.5  -10.18545      13.74572 15.07724       27.26371 6.084414 2.903002 9.853454 4.489889 -3.769040      5.346636 0.01 
1 1 1 -12 11 1  o 205.8480 2.705507  5923.815       155.5988 106.9243      -95.4  5946.755       192.0808 5880.028       265.3756 206.2059 3.334050 204.9365 4.634799 1.269424       5.709400 0.45 
1 1 1 -12 11 2  o 187.5459 2.177498  4915.869       114.0975 61.22810      -148.1 4966.857       163.4110 4867.365       159.3808 188.4702 3.103329 186.5756 3.057527 1.894577       4.356503 0.25 
1 1 1 -12 11 3  o 77.09872 1.368254  830.5287       29.47303 64.66113      144.7  793.4202       41.72272 867.4898       41.63970 75.32291 1.984327 78.78902 1.891608 -3.466118      2.741484 0.11 
1 1 1 -12 11 4  f 163.5913 1.961607  3739.959       89.65678 59.34443      -59.5  3748.031       127.7221 3732.119       125.8855 163.7358 2.791975 163.3894 2.757663 0.3463898      3.924262 0.22 
1 1 1 -12 11 5  o 248.1916 3.146142  8613.806       218.1606 25.18079      -179.8 8549.816       374.6589 8646.632       268.3467 247.0209 5.428647 248.6001 3.863528 -1.579269      6.663112 0.15 
1 1 1 -12 11 6  o 183.5894 2.478142  4711.562       127.1115 101.4349      110.2  4317.877       207.7228 4947.225       160.7148 175.6402 4.233011 188.0921 3.058260 -12.45195      5.222197 0.42 
1 1 1 -12 11 7  o 383.5028 4.060440  20585.48       435.0633 132.3258      -116.3 21076.58       631.3038 20141.28       600.4035 387.6519 5.828887 378.9936 5.670228 8.658264       8.131876 0.78 
1 1 1 -12 11 8  o 67.25761 1.760929  632.6103       33.06133 135.1437      -28.3  0.000000       0.000000 632.6103       33.06133 ?        ?        67.25761 1.760929 ?              ?        0.24 
1 1 1 -12 11 9  o 97.03991 1.270443  1315.787       34.44423 66.60766      82.1   1480.841       60.06115 1234.901       42.04539 102.9255 2.088621 94.00329 1.600901 8.922256       2.631582 0.18 
1 1 1 -12 11 10 o 135.5671 1.527639  2568.404       57.86096 116.2955      -133.6 2706.046       96.56417 2491.304       72.27186 139.1063 2.484611 133.5005 1.937651 5.605850       3.150838 0.42 
1 1 1 -12 11 11 o 135.7768 1.988062  2577.382       75.41650 68.96100      -15.6  2570.977       93.13566 2589.580       128.5268 135.5794 2.458734 135.9949 3.382674 -0.4155884     4.181848 0.28 
1 1 1 -12 11 12 o 23.39051 1.569986  76.81857       10.20055 18.37212      -60.3  67.07630       17.01551 82.28394       12.74455 21.70283 2.876993 24.18489 1.901402 -2.482063      3.448539 0.02 
1 1 1 -12 11 13 o 203.5835 2.071726  5796.860       117.8381 27.19729      -32.7  6184.032       198.9920 5587.768       146.2357 210.0585 3.390662 199.8055 2.619600 10.25294       4.284728 0.22 
1 1 1 -12 11 14 o 89.33797 1.242920  1115.494       31.02346 29.65495      -106.7 1162.137       52.45288 1090.399       38.47447 91.14732 2.059750 88.31483 1.559294 2.832489       2.583403 0.11 
1 1 1 -12 11 15 o 20.08913 1.449461  56.71144       8.080692 37.08759      145.7  61.05873       16.27641 55.28943       9.308954 20.67732 2.896793 19.81200 1.698112 0.8653202      3.357826 0.03 
1 1 1 -12 11 16 o 124.6005 1.671222  2171.173       58.17881 36.84562      -103.4 2410.067       142.4570 2123.353       63.73629 130.9026 3.899500 123.2054 1.851596 7.697182       4.316771 0.20 
1 1 1 -12 11 17 o 94.41009 1.377098  1246.158       36.32403 45.06650      123.8  1333.746       52.76864 1167.278       50.07686 97.63274 1.934504 91.33475 1.962412 6.297989       2.755607 0.20 
1 1 1 -12 11 18 o 76.82522 1.153568  825.0247       24.76041 33.12614      99.4   881.8879       39.07381 786.8698       32.00703 79.39474 1.761502 75.00963 1.527276 4.385109       2.331408 0.11 
1 1 1 -12 11 19 o 60.36622 1.119534  509.4075       18.88173 39.88904      -124.7 488.0600       27.45388 528.5688       26.01018 59.03995 1.666024 61.47366 1.514410 -2.433712      2.251461 0.11 
1 1 1 -12 11 20 o 55.03594 1.297240  423.5731       19.94700 30.90606      -119.3 451.6772       25.85148 382.2213       31.35790 56.79191 1.630940 52.18838 2.155252 4.603535       2.702790 0.08 
1 1 1 -12 11 21 o 51.83961 1.086415  375.7326       15.73505 30.22763      -37.9  367.3539       19.14524 393.1729       27.62166 51.22950 1.338758 52.95156 1.870004 -1.722069      2.299823 0.07 
1 1 1 -12 11 22 o 58.92936 1.374220  485.9199       22.62552 23.30832      -34.3  485.9199       22.62552 0.000000       0.000000 58.92936 1.374220 ?        ?        ?              ?        0.07 
1 1 1 -12 11 23 o 44.08810 1.289098  272.2404       15.86177 44.93796      26.8   285.3610       20.48286 252.5855       25.06975 45.10463 1.628065 42.36886 2.124616 2.735767       2.676675 0.10 
1 1 1 -12 11 24 o 51.50383 1.149068  371.2211       16.53469 33.01625      173.9  387.9968       20.14544 336.5919       28.94399 52.61713 1.371542 48.89263 2.123936 3.724506       2.528286 0.10 
1 1 1 -12 11 25 o 56.77826 1.548875  452.6559       24.54729 24.00476      51.8   491.1800       37.66578 424.2130       32.36441 58.97063 2.290483 54.84195 2.116215 4.128685       3.118441 0.09 
1 1 1 -12 11 26 f 23.87871 1.417915  80.33614       9.416989 15.02903      -97.6  87.66128       10.75488 56.26624       19.49552 24.92699 1.551974 19.43372 3.726152 5.493277       4.036438 0.03 
1 1 1 -12 11 27 o 25.91992 1.376259  94.70017       9.930821 27.41446      -75.5  89.19762       11.20699 114.8173       21.42839 25.11230 1.605733 28.19404 2.755463 -3.081745      3.189193 0.06 
1 1 1 -12 11 28 o 35.26516 1.605225  176.0092       15.77438 5.942345      89.4   222.0411       20.93974 115.6100       23.98596 39.51748 1.902166 28.03764 3.114486 11.47984       3.649418 0.02 
1 1 1 -12 11 29 o 8.534020 2.501158  10.76126       6.347201 12.61280      138.9  13.32721       6.736479 -9.535330      18.94611 9.428531 2.512148 8.135576 3.720727 1.292954       4.489398 0.01 
1 1 1 -12 11 30 o 18.40057 1.714377  48.78774       8.712088 4.722785      121.0  51.34851       9.560227 36.24606       21.15730 18.83849 1.839822 14.72261 4.620355 4.115879       4.973190 0.01 
1 1 1 -12 11 31 o 18.96696 1.776722  52.27994       9.305574 11.38470      -44.1  59.86808       9.858160 -9.770127      28.19028 20.31646 1.753906 9.592048 4.441381 10.72441       4.775149 0.03 
1 1 1 -12 11 32 o 16.11938 2.389260  39.66725       10.43498 13.39266      -175.9 53.98779       12.81405 11.47497       17.97926 18.77124 2.505872 9.840991 4.053262 8.930253       4.765325 0.03 
1 1 1 -12 11 33 o 16.70610 2.047115  42.16983       9.355501 12.84234      23.4   64.08504       11.21874 -7.866847      16.95178 20.69204 1.964091 7.280001 3.395618 13.41204       3.922738 0.03 
1 1 1 -12 11 34 o 16.43185 4.318066  53.57506       20.07891 6.217210      83.5   45.73779       29.10669 60.69090       27.73471 13.59109 5.304767 15.88767 5.314591 -2.296572      7.509023 0.02 
1 1 1 -12 11 35 o 12.96509 3.489182  31.24424       12.91553 3.136440      121.8  31.28406       14.69862 31.10934       27.05437 12.60536 3.833318 11.49724 4.869703 1.108127       6.197445 0.01 
1 1 1 -12 12 1  o 140.5270 2.072945  2760.222       81.38761 28.78212      -35.8  2774.989       99.79942 2730.900       140.6289 140.8828 2.535475 139.6528 3.607264 1.230011       4.409194 0.10 
1 1 1 -12 12 2  o 203.7549 2.325396  5803.550       132.3780 98.19779      -134.6 5854.425       189.2078 5754.769       185.2757 204.5743 3.310374 202.8291 3.269470 1.745178       4.652742 0.45 
1 1 1 -12 12 3  o 255.0128 2.803750  9093.492       199.7616 121.6399      -176.6 9040.340       281.2842 9147.577       283.7430 254.1423 3.961482 255.6437 3.972640 -1.501480      5.610277 0.62 
1 1 1 -12 12 4  o 142.7944 2.050231  2849.923       81.79467 113.4492      -14.6  3089.927       149.6704 2747.718       97.66995 148.6034 3.604925 140.1928 2.493586 8.410599       4.383316 0.39 
1 1 1 -12 12 5  o 282.7768 3.067856  11184.08       242.3759 42.73246      43.2   11380.77       349.3775 11001.60       336.5262 285.0701 4.386644 280.2952 4.297268 4.774902       6.140778 0.31 
1 1 1 -12 12 6  o 57.33914 1.288379  459.3915       20.63980 46.51242      -146.6 411.3037       29.43635 505.8968       28.94795 54.21229 1.946619 60.14132 1.724578 -5.929031      2.600672 0.07 
1 1 1 -12 12 7  o 195.2377 2.236656  5328.848       122.0039 95.42445      -162.0 5449.766       176.8186 5218.965       168.5569 197.3625 3.206657 193.1457 3.123567 4.216812       4.476530 0.45 
1 1 1 -12 12 8  o 132.4962 1.684040  2453.531       62.33998 24.46105      -113.6 2394.789       126.4608 2472.388       71.65083 130.7557 3.464713 132.9947 1.928307 -2.238937      3.965174 0.09 
1 1 1 -12 12 9  o 180.1959 1.872162  4538.947       94.25384 21.96805      -100.0 4567.847       151.1326 4520.552       120.5749 180.6765 2.993958 179.7925 2.400349 0.8840332      3.837377 0.12 
1 1 1 -12 12 10 o 215.9300 2.428807  6521.630       146.5267 62.46038      50.9   6852.223       217.9256 6248.860       197.9515 221.1803 3.526557 211.2450 3.353989 9.935379       4.866811 0.44 
1 1 1 -12 12 11 o 274.9029 2.674404  10575.76       205.4079 47.90499      69.1   11194.70       344.5201 10234.40       255.8562 282.4154 4.366318 270.2847 3.388159 12.13074       5.526695 0.45 
1 1 1 -12 12 12 o 126.7756 1.475342  2246.578       52.25638 94.16776      -130.4 2203.682       83.39388 2274.310       67.05348 125.4974 2.378420 127.5310 1.881892 -2.033577      3.032887 0.44 
1 1 1 -12 12 13 o 81.56783 2.580842  932.3253       58.74140 67.05490      11.5   0.000000       0.000000 932.3253       58.74140 ?        ?        81.56783 2.580842 ?              ?        0.23 
1 1 1 -12 12 14 o 16.97975 1.599244  40.66768       7.497419 47.87886      46.8   9.836903       16.31330 48.92368       8.441789 10.36014 3.991150 18.63383 1.638176 -8.273682      4.314267 0.04 
1 1 1 -12 12 15 o 73.93424 1.607951  764.3655       33.21461 52.63159      141.0  1025.329       83.44981 715.2419       36.20605 85.40129 3.504886 71.48647 1.814252 13.91483       3.946611 0.17 
1 1 1 -12 12 16 f 31.48197 1.373115  138.8269       12.04852 86.01347      100.4  147.0665       20.97203 134.7677       14.72022 32.32523 2.337936 30.99423 1.706482 1.331001       2.894482 0.13 
1 1 1 -12 12 17 o 8.396828 2.013947  10.26542       4.663806 23.91366      -141.4 2.341918       5.756103 25.40780       7.957321 5.849755 2.335181 13.29325 2.220808 -7.443499      3.222585 0.01 
1 1 1 -12 12 18 o 97.18461 1.409613  1320.767       38.27439 8.488785      -176.5 1316.266       52.96041 1325.689       55.37674 96.97246 1.954754 97.31062 2.036837 -0.3381653     2.823078 0.04 
1 1 1 -12 12 19 o 55.66726 1.209660  433.2695       18.81369 12.06576      -98.8  470.8919       26.02177 392.0641       27.23268 57.99237 1.607586 52.89156 1.845692 5.100819       2.447634 0.03 
1 1 1 -12 12 20 o 86.96049 1.209811  1057.454       29.39343 24.87296      -48.4  1098.780       37.70573 993.4370       46.92869 88.61745 1.522921 84.21453 1.994530 4.402924       2.509470 0.10 
1 1 1 -12 12 21 o 73.13028 1.111817  747.8455       22.71650 22.53859      -112.2 810.7267       30.33701 667.5845       34.27401 76.11803 1.426509 69.01784 1.778914 7.100197       2.280233 0.08 
1 1 1 -12 12 22 o 27.24916 1.250045  104.0972       9.491418 62.88307      26.6   110.4941       11.05521 86.16167       18.51138 28.06207 1.414618 24.59901 2.739908 3.463064       3.083544 0.09 
1 1 1 -12 12 23 o 14.97637 1.894584  31.96169       7.750310 26.12502      -15.5  30.18549       8.113605 50.47390       26.19377 14.52119 2.057409 18.42503 4.973484 -3.903840      5.382236 0.02 
1 1 1 -12 12 24 o 54.47753 1.777470  417.0622       27.01773 25.31127      142.3  386.3364       33.62505 473.0377       45.38472 52.32306 2.305828 57.76831 2.820485 -5.445255      3.643072 0.08 
1 1 1 -12 12 25 o 66.99129 1.184559  628.8171       22.17104 9.699370      -27.5  656.2178       27.47424 577.6586       37.54080 68.38666 1.437949 63.96828 2.103386 4.418381       2.547927 0.05 
1 1 1 -12 12 26 o 62.80919 1.183402  553.3029       20.76665 8.482620      -65.7  551.8397       25.08856 556.4869       37.00920 62.66785 1.432914 62.68118 2.116338 -0.1332092E-01 2.555803 0.04 
1 1 1 -12 12 27 o 11.16598 2.282696  18.36948       6.880655 8.747902      122.3  21.58875       7.382375 -2.928794      18.98845 12.13226 2.261095 8.958440 3.935928 3.173819       4.539172 0.01 
1 1 1 -12 12 28 o 38.73503 1.271181  211.4672       13.73831 16.55464      -40.3  239.6612       16.38571 144.7418       25.20765 41.19274 1.425900 31.43421 2.903025 9.758528       3.234308 0.06 
1 1 1 -12 12 29 o 31.74277 1.707324  143.8454       15.08587 15.62818      155.8  160.8505       19.42230 117.9830       23.95212 33.39539 2.092140 28.04515 3.109023 5.350239       3.747408 0.05 
1 1 1 -12 12 30 o 8.412807 2.530410  10.62190       6.429660 22.61072      69.8   10.39868       6.789737 12.56056       20.00956 8.362877 2.616385 10.63784 4.315982 -2.274961      5.047095 0.02 
1 1 1 -12 12 31 o 6.204584 2.562077  2.462909       7.208271 21.69127      -112.2 7.564401       7.821953 -26.27470      18.56487 7.603675 2.798883 6.543062 3.183266 1.060613       4.238741 0.02 
1 1 1 -12 12 32 o 27.34997 1.610478  108.7521       12.25169 7.522867      -14.1  138.2250       13.73327 -6.160757      27.11731 30.85269 1.598652 9.275770 4.315831 21.57692       4.602400 0.03 
1 1 1 -12 12 33 o 16.46522 3.066399  44.93960       13.58718 16.22767      51.2   46.17244       15.60613 41.07808       27.61977 16.27989 3.532785 13.55479 5.200599 2.725094       6.287034 0.04 
1 1 1 -12 12 34 o 11.84451 3.528283  25.78034       12.54659 14.05888      -167.9 16.82107       14.19899 57.69264       26.79785 9.804806 3.736963 15.38669 5.224236 -5.581885      6.423203 0.03 
1 1 1 -12 12 35 o 13.34115 5.310267  51.06591       29.68082 12.19933      -60.3  51.06591       29.68082 0.000000       0.000000 13.34115 5.310267 ?        ?        ?              ?        0.03 
1 1 1 -12 13 1  o 186.5160 2.173641  4863.582       113.2699 114.9443      43.7   4891.408       161.3367 4836.535       159.0632 186.9735 3.088461 185.9243 3.062124 1.049210       4.349161 0.50 
1 1 1 -12 13 2  o 46.28825 1.330644  299.6440       17.19065 87.50391      -95.8  308.0807       24.96665 292.0385       23.70490 46.90886 1.908987 45.67176 1.861619 1.237099       2.666431 0.11 
1 1 1 -12 13 3  o 147.7988 2.578871  3054.827       106.4906 69.96206      -153.6 2977.253       145.8504 3143.399       155.8472 145.8381 3.579528 149.8395 3.722731 -4.001450      5.164469 0.27 
1 1 1 -12 13 4  o 54.77424 1.317086  419.2336       20.15586 74.45123      135.4  399.3843       29.07606 437.5959       27.96574 53.41725 1.951523 55.92555 1.792117 -2.508305      2.649552 0.11 
1 1 1 -12 13 5  o 165.6635 1.980648  3836.374       91.67375 31.37823      -7.1   3922.327       132.7728 3758.065       126.7307 167.4509 2.837989 163.9126 2.767315 3.538361       3.963864 0.15 
1 1 1 -12 13 6  o 83.23866 1.363646  968.2209       31.71302 40.99615      -68.3  952.6841       45.35735 983.0802       44.35734 82.55338 1.966536 83.86211 1.893167 -1.308731      2.729715 0.10 
1 1 1 -12 13 7  o 91.54026 1.411891  1171.037       36.10973 27.44167      -98.4  1316.340       55.64240 1065.321       47.46147 97.03283 2.052468 87.29563 1.945978 9.737198       2.828331 0.08 
1 1 1 -12 13 8  o 94.25651 1.255704  1241.503       33.06812 15.07119      104.7  1227.616       53.59975 1250.037       42.01762 93.70208 2.047400 94.57043 1.590249 -0.8683548     2.592439 0.05 
1 1 1 -12 13 9  o 115.1006 1.800926  1852.114       57.91412 24.57323      125.8  1709.008       98.54761 1927.611       71.57881 110.4281 3.197521 117.4022 2.182215 -6.974113      3.871202 0.11 
1 1 1 -12 13 10 o 226.0548 2.258199  7148.114       142.6221 94.84969      -28.8  7314.533       232.1159 7047.176       180.7721 228.4270 3.637028 224.3581 2.883890 4.068863       4.641637 0.64 
1 1 1 -12 13 11 o 97.82349 1.287186  1337.452       35.17997 21.25087      111.5  1424.318       60.17667 1292.349       43.36174 100.9074 2.134491 96.14650 1.614219 4.760895       2.676146 0.09 
1 1 1 -12 13 12 o 123.8093 1.459836  2142.806       50.49731 52.97253      142.5  2264.791       85.68398 2077.891       62.50576 127.2100 2.410835 121.8955 1.835361 5.314514       3.029963 0.27 
1 1 1 -12 13 13 o 59.71783 1.141118  498.4066       19.03905 61.63812      144.9  517.6632       34.61446 490.0538       22.79734 60.79646 2.040725 59.20921 1.378110 1.587250       2.462467 0.16 
1 1 1 -12 13 14 o 159.4148 2.785278  3560.544       124.0532 99.01565      8.7    3723.954       190.1279 3439.406       163.6991 162.6785 4.186645 156.4941 3.744014 6.184372       5.616550 0.57 
1 1 1 -12 13 15 o 44.79639 1.336479  280.7868       16.70821 12.39928      -46.1  290.7254       28.01913 275.3026       20.81369 45.51982 2.209747 44.33493 1.683380 1.184898       2.777904 0.03 
1 1 1 -12 13 16 o 39.06934 1.174530  213.5603       12.80612 21.41358      140.5  236.9006       25.44039 205.6390       14.82075 41.07393 2.225212 38.32542 1.386400 2.748508       2.621769 0.04 
1 1 1 -12 13 17 o 111.0225 1.346557  1723.471       41.76829 13.33974      40.1   1738.754       65.57093 1713.035       54.18340 111.4393 2.106017 110.6504 1.752679 0.7889023      2.739925 0.07 
1 1 1 -12 13 18 o 49.46250 1.079949  341.9978       14.92417 78.05089      -106.0 338.4657       21.91771 345.0512       20.37821 49.16105 1.597866 49.64694 1.470760 -0.4858932     2.171707 0.17 
1 1 1 -12 13 19 o 111.8057 1.525353  1748.913       47.64804 37.52449      158.2  1884.354       69.41424 1628.232       65.52303 115.9687 2.142381 107.7947 2.175633 8.174011       3.053388 0.19 
1 1 1 -12 13 20 o 78.19694 1.231557  855.1953       26.90638 32.61561      -179.6 844.9070       38.88161 864.6494       37.27213 77.67479 1.791651 78.58691 1.697552 -0.9121170     2.468136 0.12 
1 1 1 -12 13 21 o 52.44185 1.070185  384.5798       15.68006 24.18262      -37.7  392.9977       19.60118 369.6194       26.13082 52.99815 1.323764 51.32896 1.825036 1.669193       2.254575 0.06 
1 1 1 -12 13 22 o 37.09088 1.354367  192.8213       14.01149 21.72041      101.7  204.8076       17.86114 173.6427       22.59302 38.19486 1.677855 35.07890 2.318244 3.115963       2.861722 0.04 
1 1 1 -12 13 23 o 40.14985 1.315320  225.9659       14.73465 25.44961      -48.0  232.0103       18.52861 215.5672       24.30265 40.64618 1.634930 39.08613 2.234776 1.560051       2.768975 0.06 
1 1 1 -12 13 24 o 52.96344 1.143147  392.8065       16.91566 26.28515      49.3   408.5325       20.56697 359.9276       29.73854 53.96854 1.365110 50.50909 2.112023 3.459446       2.514789 0.09 
1 1 1 -12 13 25 o 17.22570 1.755894  42.19439       8.332538 18.27270      -130.9 42.19439       8.332538 0.000000       0.000000 17.22570 1.755894 ?        ?        ?              ?        0.03 
1 1 1 -12 13 26 o 15.82455 1.740260  35.73860       7.567233 15.68221      152.7  33.85968       8.266538 45.45560       18.79902 15.35077 1.973017 17.28055 3.976399 -1.929772      4.438980 0.02 
1 1 1 -12 13 27 o 6.601336 2.385418  5.257333       5.643717 11.33518      -177.4 4.823454       5.928819 9.445956       18.42127 6.548930 2.432021 10.38744 4.167006 -3.838507      4.824797 0.01 
1 1 1 -12 13 28 o 19.21582 1.645097  52.73343       8.747154 8.326118      89.5   52.21699       9.643237 55.13125       20.77878 19.07111 1.832344 18.70029 4.091088 0.3708172      4.482687 0.02 
1 1 1 -12 13 29 o 15.98462 1.861884  37.08029       8.159587 25.16256      11.9   41.44588       8.917482 14.62301       20.22549 16.88984 1.924023 11.10108 4.394843 5.788757       4.797552 0.05 
1 1 1 -12 13 30 o 25.59015 3.352705  102.7446       23.39463 6.740287      -160.2 0.000000       0.000000 102.7446       23.39463 ?        ?        25.59015 3.352705 ?              ?        0.02 
1 1 1 -12 13 31 o 8.960071 2.665937  12.50107       7.166348 20.88194      -120.7 20.46731       7.924667 -23.24912      16.78780 11.45284 2.542881 6.250934 3.037930 5.201906       3.961725 0.02 
1 1 1 -12 13 32 o 13.31695 2.319092  27.48202       8.315116 22.35171      68.8   36.64282       9.577924 -0.5496277     16.75440 15.43488 2.290410 7.972489 3.587090 7.462391       4.255960 0.04 
1 1 1 -12 13 33 o 7.285417 3.134748  3.423129       11.53080 7.119300      4.6    5.165998       12.60100 -5.549646      28.59144 7.759621 3.306391 9.060592 4.283304 -1.300971      5.411000 0.01 
1 1 1 -12 13 34 o 5.407273 2.586436  -10.58632      11.05831 9.575357      -124.5 -8.692392      12.33740 -18.32567      24.93991 5.931556 2.806940 7.655087 3.716282 -1.723532      4.657217 0.01 
1 1 1 -12 13 35 o 9.142370 3.674732  14.59616       14.35560 4.183994      -35.0  14.59616       14.35560 0.000000       0.000000 9.142370 3.674732 ?        ?        ?              ?        0.01 
1 1 1 -12 14 1  o 27.33592 1.707248  104.8578       12.97381 69.45856      176.4  125.5832       21.44750 92.89767       16.29274 29.84956 2.597588 25.67136 2.295821 4.178204       3.466736 0.06 
1 1 1 -12 14 2  o 148.8135 1.848466  3095.791       76.85367 35.79730      110.7  3069.269       108.4209 3122.575       108.9561 148.1219 2.619888 149.4035 2.610237 -1.281509      3.698263 0.17 
1 1 1 -12 14 3  o 168.2802 2.011961  3959.213       94.59394 32.28522      177.5  3831.696       130.7070 4099.452       137.0720 165.4809 2.827094 171.1611 2.866373 -5.680283      4.025985 0.18 
1 1 1 -12 14 4  o 216.9549 2.833453  6586.388       171.7498 81.20346      -139.2 6534.249       208.7971 6695.479       302.0220 216.0057 3.459780 218.3694 4.950351 -2.363678      6.039541 0.52 
1 1 1 -12 14 5  o 90.44153 1.417489  1143.154       35.81776 52.64064      101.0  1174.009       52.24269 1115.787       49.20189 91.63264 2.040631 89.33430 1.971300 2.298347       2.837287 0.17 
1 1 1 -12 14 6  o 141.6329 1.774768  2804.267       70.22900 27.58643      -14.3  2853.794       101.4351 2758.668       97.32966 142.8245 2.541995 140.4288 2.480722 2.395676       3.551861 0.14 
1 1 1 -12 14 7  o 170.2177 1.796852  4050.691       85.45312 39.77704      120.7  4176.011       139.9375 3976.172       107.9091 172.7227 2.899839 168.6036 2.290764 4.119125       3.695493 0.25 
1 1 1 -12 14 8  o 75.31851 1.311490  792.8289       27.59799 53.62646      -74.5  783.0978       40.64727 801.1514       37.59061 74.80941 1.946406 75.69857 1.777382 -0.8891602     2.635827 0.16 
1 1 1 -12 14 9  o 127.5842 1.478541  2275.323       52.70372 37.88913      96.4   2359.361       87.70124 2227.819       65.93822 129.8519 2.417389 126.2220 1.869784 3.629929       3.056118 0.19 
1 1 1 -12 14 10 o 137.7722 1.729154  2653.994       66.55889 34.22260      77.0   2809.198       142.7465 2610.877       75.23833 141.4809 3.614202 136.6299 1.970982 4.851044       4.116701 0.19 
1 1 1 -12 14 11 o 134.8601 1.702528  2543.063       64.14880 25.53129      -141.3 2696.525       137.5452 2500.404       72.51872 138.6053 3.554784 133.7053 1.941292 4.900055       4.050322 0.14 
1 1 1 -12 14 12 o 103.5485 1.485590  1499.007       42.97874 72.65395      45.9   2123.609       116.7332 1401.061       46.22589 123.0007 3.400110 100.0993 1.652889 22.90144       3.780580 0.31 
1 1 1 -12 14 13 o 60.32280 1.384186  508.7017       23.32849 64.27917      -97.4  0.000000       0.000000 508.7017       23.32849 ?        ?        60.32280 1.384186 ?              ?        0.17 
1 1 1 -12 14 14 o 34.37131 1.230573  165.3494       11.79812 27.90981      158.2  182.4263       25.73538 160.8054       13.27533 35.99595 2.576005 33.88509 1.405301 2.110855       2.934395 0.05 
1 1 1 -12 14 15 o 139.5174 2.097105  2724.662       81.74464 14.44161      153.3  2820.698       106.0171 2583.851       128.3733 141.8654 2.674783 135.6450 3.387351 6.220490       4.316087 0.10 
1 1 1 -12 14 16 f 21.56411 1.489704  65.34138       8.920006 22.28564      19.3   63.51729       20.51065 65.76685       9.905829 20.95896 3.634338 21.62003 1.652446 -0.6610718     3.992367 0.02 
1 1 1 -12 14 17 o 54.58984 1.067091  416.5645       16.27511 46.36533      -119.4 441.7258       25.36168 398.9486       21.22088 56.16785 1.617828 53.39088 1.423880 2.776962       2.155180 0.11 
1 1 1 -12 14 18 f 84.06876 1.338622  988.4251       31.44150 35.88343      31.7   1063.791       44.76506 915.0463       44.17089 87.17111 1.838043 80.83594 1.955784 6.335175       2.683933 0.14 
1 1 1 -12 14 19 o 26.01329 1.308111  94.88712       9.476648 25.80429      -23.6  95.29949       12.28926 94.28219       14.88460 26.03640 1.698681 25.85571 2.077971 0.1806927      2.683930 0.03 
1 1 1 -12 14 20 o 98.37601 1.199261  1353.639       32.96202 16.80978      -106.8 1338.278       44.03115 1373.221       49.71541 97.76694 1.611971 99.00790 1.797258 -1.240967      2.414246 0.08 
1 1 1 -12 14 21 f 80.53179 1.273305  907.4462       28.64909 62.34535      131.9  981.3660       42.79950 847.4367       38.56276 83.67519 1.830759 77.76398 1.774920 5.911201       2.549906 0.25 
1 1 1 -12 14 22 o 23.83389 1.294615  79.75390       8.588412 8.320868      78.3   76.10859       9.717698 92.76038       18.35593 23.26034 1.503380 25.53036 2.610098 -2.270014      3.012103 0.01 
1 1 1 -12 14 23 f 23.97143 1.304777  80.73246       8.705642 67.11408      -65.4  82.07991       9.858202 75.95955       18.55379 24.15316 1.467804 22.97390 2.959253 1.179260       3.303275 0.10 
1 1 1 -12 14 24 o 50.33200 1.128963  354.8933       15.87577 16.61636      64.0   345.2244       18.69625 379.8851       30.05837 49.59330 1.350595 51.85888 2.078799 -2.265572      2.479014 0.06 
1 1 1 -12 14 25 o 51.06939 1.156999  365.7562       16.50838 23.30298      -175.9 396.9746       20.09795 301.0089       28.94389 53.14905 1.354564 46.02618 2.257711 7.122871       2.632889 0.10 
1 1 1 -12 14 26 o 32.03172 1.459937  144.7579       13.03113 10.91529      77.1   144.7579       13.03113 0.000000       0.000000 32.03172 1.459937 ?        ?        ?              ?        0.03 
1 1 1 -12 14 27 o 60.41750 1.214216  513.5607       20.49603 18.22804      82.2   539.9457       24.73145 455.6980       36.62432 61.86504 1.430848 56.33430 2.331986 5.530731       2.735961 0.11 
1 1 1 -12 14 28 o 24.96383 1.423889  88.47449       9.889935 6.933988      29.9   98.49680       11.13598 51.05768       21.51680 26.31493 1.521143 17.73448 4.371044 8.580456       4.628164 0.02 
1 1 1 -12 14 29 o 22.58044 2.002762  74.23828       12.50401 12.57075      -78.1  86.49122       15.38467 50.39215       21.46234 24.23419 2.299736 17.25424 4.429775 6.979950       4.991161 0.04 
1 1 1 -12 14 30 o 17.46497 1.850236  44.65152       8.891147 10.36331      -81.6  51.01855       9.861700 16.99702       20.55257 18.64843 1.920189 11.10810 4.419710 7.540330       4.818814 0.02 
1 1 1 -12 14 31 o 9.617489 3.317854  14.59933       10.81851 11.98759      129.3  13.80263       13.86402 15.83979       17.29943 9.686546 3.692444 10.34893 4.074628 -0.6623850     5.498795 0.02 
1 1 1 -12 14 32 o 8.025343 3.245971  7.629981       11.27800 4.834332      20.9   11.46760       12.81876 -5.517181      23.72636 8.947701 3.512150 8.604949 4.014813 0.3427525      5.334222 0.01 
1 1 1 -12 14 33 o 9.364058 3.443750  14.86218       11.83715 7.906415      -104.0 20.02342       13.42979 -3.109024      25.05999 10.46246 3.690848 8.684601 4.075867 1.777861       5.498641 0.01 
1 1 1 -12 14 34 o 9.497169 3.684193  16.25888       13.97176 14.93980      113.7  16.25888       13.97176 0.000000       0.000000 9.497169 3.684193 ?        ?        ?              ?        0.02 
1 1 1 -12 15 1  o 30.24127 1.880338  128.3598       15.80858 72.08546      146.0  83.56935       35.15569 139.7122       17.69895 23.90575 5.392423 31.54458 2.018819 -7.638830      5.757938 0.08 
1 1 1 -12 15 2  o 91.21418 1.441377  1162.863       36.73253 11.00447      75.4   1170.419       52.58366 1155.662       51.33417 91.48566 2.057250 90.90876 2.021110 0.5768967      2.883949 0.04 
1 1 1 -12 15 3  o 94.68009 1.461340  1252.939       38.65634 104.7071      128.9  1305.803       56.46235 1206.298       53.03510 96.62980 2.091400 92.87745 2.043818 3.752350       2.924234 0.34 
1 1 1 -12 15 4  o 219.8582 2.477390  6763.078       152.1765 76.36565      54.8   6708.132       214.1748 6819.099       216.2607 218.7925 3.503685 220.5937 3.508921 -1.801193      4.958663 0.53 
1 1 1 -12 15 5  f 133.2905 1.991929  2484.458       74.17951 24.76594      72.8   2464.884       90.45619 2524.650       129.6216 132.7299 2.439263 134.1793 3.460537 -1.449417      4.233831 0.12 
1 1 1 -12 15 6  o 118.8273 1.589633  1973.846       52.77448 9.632286      -32.5  1939.360       75.24632 2007.232       74.03713 117.7412 2.287421 119.7893 2.212182 -2.048096      3.182145 0.04 
1 1 1 -12 15 7  o 207.3941 2.101618  6016.193       121.7758 121.8163      149.2  6006.184       193.6611 6022.739       156.6127 207.0207 3.348250 207.4214 2.702482 -0.4006805     4.302812 0.70 
1 1 1 -12 15 8  o 79.93964 1.194873  893.0817       26.68670 44.94122      -81.7  922.9843       45.28950 877.1769       33.03001 81.23579 1.995443 79.21512 1.492416 2.020676       2.491806 0.15 
1 1 1 -12 15 9  o 94.67670 1.269945  1252.820       33.59224 16.73982      -15.7  1380.607       58.81475 1190.952       40.92405 99.34270 2.119041 92.29614 1.587027 7.046562       2.647450 0.07 
1 1 1 -12 15 10 o 78.58857 1.200757  863.1964       26.36485 94.44181      -142.2 833.5824       44.61856 879.0833       32.68036 77.16420 2.071485 79.29871 1.475061 -2.134514      2.543001 0.30 
1 1 1 -12 15 11 o 124.8444 1.637902  2179.417       57.13044 12.36396      -0.2   2207.636       122.2937 2171.540       64.61447 125.3861 3.494361 124.6014 1.856078 0.7847214      3.956714 0.07 
1 1 1 -12 15 12 o 41.60365 1.222866  242.1437       14.19873 34.47564      13.3   267.5518       35.98748 237.4593       15.45228 43.58782 2.972919 41.19262 1.344450 2.395203       3.262789 0.06 
1 1 1 -12 15 13 o 70.59279 1.441322  696.7584       28.42708 54.86253      -32.2  0.000000       0.000000 696.7584       28.42708 ?        ?        70.59279 1.441322 ?              ?        0.18 
1 1 1 -12 15 14 o 95.96928 1.328269  1287.651       35.61468 29.08210      176.3  1395.802       65.16696 1241.592       42.52753 99.83340 2.336366 94.21889 1.615554 5.614510       2.840531 0.13 
1 1 1 -12 15 15 o 67.03236 1.207494  628.1581       22.61416 29.92593      160.7  667.9600       43.24788 613.1802       26.53010 69.02492 2.245569 66.21840 1.434001 2.806519       2.664383 0.09 
1 1 1 -12 15 16 o 33.39988 1.304208  156.2222       12.14694 22.86563      -108.9 158.6786       27.80015 155.6425       13.50423 33.48643 3.003305 33.32778 1.453779 0.1586533      3.336663 0.03 
1 1 1 -12 15 18 f 75.39459 1.301451  795.0388       27.41441 67.99934      124.2  835.4149       38.35436 752.8645       39.19910 77.24486 1.777192 73.29094 1.915965 3.953918       2.613299 0.24 
1 1 1 -12 15 19 o 66.56177 1.169403  619.6252       21.74703 32.17879      -169.1 657.6194       32.59867 589.1562       29.19239 68.52812 1.702630 64.87124 1.610670 3.656883       2.343759 0.11 
1 1 1 -12 15 20 o 85.97593 1.453983  1034.702       34.92586 62.36284      29.8   1063.905       63.93309 1022.280       41.69766 86.94071 2.635077 85.41987 1.747198 1.520844       3.161697 0.27 
1 1 1 -12 15 21 o 23.44334 1.268261  77.14489       8.275966 26.20664      -70.8  78.43960       9.384072 72.61343       17.55591 23.62476 1.428390 22.51629 2.854794 1.108469       3.192200 0.04 
1 1 1 -12 15 22 o 10.75973 2.074252  16.82015       6.009488 28.29453      -129.0 17.92715       6.506682 10.39587       15.67465 11.10077 2.175777 10.23314 3.919912 0.8676233      4.483271 0.02 
1 1 1 -12 15 23 o 44.55833 1.301910  278.5229       16.19029 17.50196      -45.3  285.7262       20.69873 267.1698       25.98583 45.07518 1.646363 43.48309 2.145599 1.592087       2.704461 0.06 
1 1 1 -12 15 24 o 29.01377 1.232463  118.2791       9.967780 14.28228      121.7  126.6318       11.45916 92.30911       20.20583 30.00241 1.370676 25.26681 2.915720 4.735601       3.221828 0.04 
1 1 1 -12 15 25 o 11.49561 2.034786  19.25244       6.296132 15.06210      22.4   20.45393       6.814162 12.23948       16.46276 11.83528 2.139467 10.55080 4.023229 1.284483       4.556719 0.02 
1 1 1 -12 15 26 o 38.65065 1.211935  210.2155       13.07104 11.00309      88.8   218.9631       15.12818 184.4519       25.96247 39.40622 1.376189 35.72316 2.619482 3.683060       2.958983 0.04 
1 1 1 -12 15 27 o 11.53565 2.300546  19.77814       7.154361 7.762846      -151.9 19.77814       7.154361 0.000000       0.000000 11.53565 2.300546 ?        ?        ?              ?        0.01 
1 1 1 -12 15 28 o 20.86272 2.024257  63.22778       11.65094 18.09600      -32.4  76.27422       14.34797 37.97124       19.96326 22.81861 2.281100 15.13732 4.435539 7.681297       4.987727 0.05 
1 1 1 -12 15 29 o 12.99626 2.185941  25.28511       7.655767 14.76293      -128.2 26.44944       8.302505 18.67303       19.78522 13.24260 2.328999 11.40565 4.395006 1.836953       4.973963 0.03 
1 1 1 -12 15 30 o 13.98460 2.140397  29.41157       8.097234 14.21850      97.7   38.26796       9.067447 -5.456458      17.99162 16.01677 2.074999 7.924268 3.624731 8.092497       4.176637 0.03 
1 1 1 -12 15 31 o 18.53232 2.391406  52.92538       12.09375 8.421331      107.4  52.68827       15.38963 53.30824       19.55545 17.86974 3.199989 17.09278 4.139384 0.7769585      5.232058 0.02 
1 1 1 -12 15 32 o 6.139531 2.815998  -3.989296      10.95795 3.626469      -35.0  0.4447580      12.46089 -19.11630      23.01573 7.074037 3.144287 7.507780 3.626788 -0.4337430     4.800014 0.00 
1 1 1 -12 15 33 o 14.78040 3.590683  40.35181       14.67917 5.973210      -102.4 40.35181       14.67917 0.000000       0.000000 14.78040 3.590683 ?        ?        ?              ?        0.01 
1 1 1 -12 16 1  o 109.3281 1.559149  1670.829       47.62447 41.75890      47.1   1616.767       66.30357 1728.448       68.45007 107.5091 2.207400 111.1605 2.204005 -3.651375      3.119335 0.16 
1 1 1 -12 16 2  f 91.87527 1.704001  1180.118       43.74005 15.63497      -41.7  1144.113       79.31293 1195.854       52.43456 90.32150 3.147794 92.47034 2.029572 -2.148842      3.745366 0.05 
1 1 1 -12 16 3  o 85.57645 1.968632  1024.142       47.06841 76.57755      89.8   0.000000       0.000000 1024.142       47.06841 ?        ?        85.57645 1.968632 ?              ?        0.24 
1 1 1 -12 16 4  o 177.9852 2.097202  4430.938       104.2882 49.91315      106.5  4549.897       151.4721 4323.727       143.7983 180.2387 3.007972 175.7137 2.929122 4.525055       4.198530 0.32 
1 1 1 -12 16 5  o 18.24997 1.663463  46.95069       8.388632 53.52083      -108.5 34.20358       15.30464 52.42480       10.02938 15.31261 3.632523 19.27018 1.887010 -3.957572      4.093413 0.04 
1 1 1 -12 16 6  o 64.00090 1.273638  572.4900       22.77419 41.57273      51.9   605.2234       35.21275 548.9515       29.86020 65.75665 1.918732 62.63579 1.707909 3.120853       2.568752 0.11 
1 1 1 -12 16 7  o 119.8121 1.874611  2007.549       62.75127 76.16311      126.4  2062.884       79.09156 1913.539       103.0906 121.4151 2.331561 116.8108 3.161730 4.604240       3.928449 0.35 
1 1 1 -12 16 8  o 106.3342 1.345097  1580.479       39.96108 45.42813      -158.7 1672.179       67.82971 1531.733       49.45481 109.3185 2.220832 104.6631 1.691235 4.655327       2.791482 0.20 
1 1 1 -12 16 9  o 53.08427 1.137648  393.8332       16.87270 18.04751      131.9  394.3240       30.83136 393.6234       20.15940 53.04788 2.084298 53.04744 1.361324 0.4425049E-03  2.489478 0.04 
1 1 1 -12 16 10 o 18.03541 1.630054  45.85558       8.125122 59.62973      -5.4   146.4946       33.10621 39.40517       8.381466 32.08051 3.765247 16.68523 1.827826 15.39528       4.185455 0.05 
1 1 1 -12 16 11 o 74.58329 1.199173  777.5293       24.98816 1.172827      106.7  793.4614       44.39354 770.1405       30.23226 75.26796 2.113142 74.21774 1.457982 1.050224       2.567310 0.00 
1 1 1 -12 16 12 o 65.85949 1.198253  606.3011       22.04843 36.76620      -96.1  546.9026       39.82806 632.5483       26.47540 62.45734 2.286274 67.26192 1.408843 -4.804573      2.685496 0.12 
1 1 1 -12 16 13 o 7.082903 2.620657  5.438012       6.872688 15.37573      -135.9 48.83154       26.29411 2.256059       7.120211 18.29796 5.001453 6.352793 2.575634 11.94516       5.625693 0.00 
1 1 1 -12 16 14 o 51.05306 1.198420  364.3707       17.09392 56.23458      12.3   379.6974       35.31701 359.6816       19.53456 51.99930 2.437733 50.69868 1.380385 1.300613       2.801430 0.13 
1 1 1 -12 16 15 o 56.58503 1.479116  448.1414       23.36372 10.70845      -14.7  390.9197       42.29438 473.2714       28.02836 52.69852 2.883577 58.13112 1.727668 -5.432598      3.361526 0.03 
1 1 1 -12 16 16 o 55.91883 1.450470  437.6840       22.64179 7.366237      -42.1  436.7530       43.13879 438.0380       26.60019 55.71166 2.780261 55.92032 1.704558 -0.2086639     3.261191 0.02 
1 1 1 -12 16 17 o 74.63638 1.153116  778.9214       24.04553 75.25293      89.4   807.7346       38.18102 759.9818       30.95556 75.95267 1.799259 73.69897 1.503372 2.253708       2.344666 0.27 
1 1 1 -12 16 18 f 72.31113 1.473216  731.7606       29.76340 18.16259      -32.8  754.5125       36.31535 685.2075       51.94651 73.39745 1.770918 69.78069 2.669389 3.616760       3.203403 0.07 
1 1 1 -12 16 19 o 25.94345 1.814023  94.77131       13.06580 27.72010      -123.2 115.0606       17.19296 67.03568       20.10184 28.55468 2.171355 21.52359 3.460042 7.031094       4.084933 0.04 
1 1 1 -12 16 20 o 103.8877 1.240893  1510.316       36.01712 33.69762      144.3  1542.091       49.06636 1473.191       53.03684 104.8997 1.674167 102.4931 1.852134 2.406609       2.496645 0.20 
1 1 1 -12 16 21 o 18.48495 1.446352  48.16325       7.410269 17.28507      37.1   52.21140       8.263148 31.53400       16.74765 19.23849 1.550439 14.62381 3.989279 4.614679       4.279978 0.02 
1 1 1 -12 16 22 o 38.46876 1.128698  207.3870       12.11789 24.98982      -112.1 202.3345       14.11011 221.5860       23.65407 37.97301 1.332042 39.60380 2.145771 -1.630791      2.525602 0.06 
1 1 1 -12 16 23 o 27.68656 1.221054  107.6801       9.422046 22.89833      -161.3 104.7753       10.74738 117.3270       19.58570 27.28374 1.414730 28.66606 2.469507 -1.382322      2.846037 0.05 
1 1 1 -12 16 24 o 27.36407 1.500648  105.6498       11.42891 10.37746      53.6   112.8817       14.03307 91.40328       19.69598 28.23037 1.788395 25.11102 2.858201 3.119350       3.371597 0.03 
1 1 1 -12 16 25 o 33.11848 1.214066  154.3166       11.21470 13.98002      154.5  158.0922       12.88607 142.5281       22.76970 33.48720 1.380265 31.41990 2.617588 2.067301       2.959205 0.05 
1 1 1 -12 16 26 o 4.411376 1.983964  -2.370324      5.118954 17.58841      -5.3   -3.187617      5.336014 7.066723       18.13202 4.370005 1.989352 9.913754 4.075494 -5.543750      4.535105 0.01 
1 1 1 -12 16 27 o 34.81198 1.708717  173.0132       16.56840 14.16993      -121.2 189.0050       22.06665 152.3473       25.08500 36.14000 2.195794 32.06574 2.829009 4.074261       3.581174 0.06 
1 1 1 -12 16 28 o 21.15818 1.750095  64.65917       10.25303 9.148153      -70.4  64.65917       10.25303 0.000000       0.000000 21.15818 1.750095 ?        ?        ?              ?        0.03 
1 1 1 -12 16 29 o 29.92847 1.396720  128.1277       11.64676 20.60459      115.1  141.8963       13.46945 87.33012       23.18579 31.42079 1.539023 23.11310 3.716450 8.307688       4.022511 0.09 
1 1 1 -12 16 30 o 11.99744 2.402062  22.36804       7.770546 10.39966      -49.1  22.49118       8.605629 21.82436       18.08270 11.90993 2.654096 11.36569 4.242155 0.5442438      5.004009 0.02 
1 1 1 -12 16 31 o 9.339990 3.405708  13.99477       11.53911 4.511723      169.5  16.38404       13.42017 7.218741       22.60026 9.933804 3.664459 9.522849 4.233529 0.4109545      5.599199 0.01 
1 1 1 -12 16 32 o 4.270838 2.123145  -21.03627      9.861377 0.4453918     120.2  -20.76599      11.11221 -22.03817      21.39447 4.679543 2.313470 6.969718 3.396747 -2.290175      4.109749 0.00 
1 1 1 -12 17 1  o 134.4813 1.746790  2528.809       65.63163 39.48356      134.4  2483.095       92.06128 2576.056       93.59193 133.1967 2.473845 135.6676 2.469173 -2.470856      3.495243 0.19 
1 1 1 -12 17 2  o 44.65260 1.358659  278.9505       16.93022 55.15495      22.7   257.1550       24.11602 300.1313       23.77353 42.82998 2.021034 46.29049 1.841870 -3.460510      2.734422 0.09 
1 1 1 -12 17 3  o 227.7038 3.630788  7273.431       230.9840 31.77070      -23.6  7585.408       343.6428 7016.312       311.9706 231.9878 5.301896 223.2245 5.002200 8.763351       7.289177 0.27 
1 1 1 -12 17 4  o 24.31373 1.912078  83.18896       12.88433 47.80021      -142.3 83.67297       17.48911 82.61449       19.05363 24.30743 2.616394 24.11559 2.885116 0.1918373      3.894793 0.05 
1 1 1 -12 17 5  o 130.7556 1.708407  2390.703       62.41122 38.11781      21.8   2597.022       94.61819 2231.798       83.03705 136.2068 2.486366 126.2801 2.353564 9.926659       3.423635 0.20 
1 1 1 -12 17 6  o 143.2108 1.606689  2867.620       64.28632 2.278576      101.9  2731.209       99.57671 2965.108       84.17975 139.6680 2.551821 145.5819 2.069615 -5.913910      3.285589 0.01 
1 1 1 -12 17 7  o 217.5039 2.192512  6620.193       133.2355 49.22786      49.0   6506.577       209.1118 6697.837       172.8669 215.3463 3.475604 218.6491 2.829784 -3.302795      4.481908 0.42 
1 1 1 -12 17 8  o 75.34825 1.894168  794.6770       39.84356 40.04805      -119.8 807.6206       59.17165 783.9401       53.89225 75.87153 2.796196 74.77310 2.583586 1.098427       3.807050 0.13 
1 1 1 -12 17 9  o 124.0012 1.470705  2149.842       50.95213 60.10122      97.2   2102.129       82.25481 2179.549       64.90369 122.5296 2.402756 124.8227 1.861079 -2.293182      3.039219 0.33 
1 1 1 -12 17 10 o 127.3698 1.498136  2268.432       53.31242 57.89338      126.0  2648.670       97.76577 2107.514       63.60072 137.5084 2.544760 122.7380 1.854694 14.77043       3.148919 0.33 
1 1 1 -12 17 11 o 29.21663 1.276566  119.5603       10.39524 74.42937      -79.9  192.4126       26.56868 106.3919       11.29574 36.96739 2.588774 27.54437 1.473172 9.423018       2.978588 0.10 
1 1 1 -12 17 12 o 120.6524 1.659321  2036.254       55.93416 22.28334      -146.5 2293.747       91.11581 1880.536       70.85659 127.9379 2.549082 115.8902 2.188380 12.04768       3.359587 0.12 
1 1 1 -12 17 13 o 139.9660 1.610987  2740.436       62.99783 24.33886      -131.8 2809.713       107.5510 2704.252       77.72778 141.5454 2.719619 138.9873 2.001660 2.558105       3.376828 0.15 
1 1 1 -12 17 14 o 102.9342 1.580465  1482.272       45.45226 40.70589      84.2   1717.926       76.31276 1352.715       56.58350 110.7000 2.467395 98.28326 2.060627 12.41676       3.214688 0.20 
1 1 1 -12 17 15 o 41.58260 1.515017  242.2215       17.57168 63.24676      89.7   232.6039       36.88216 245.0456       19.98567 40.53610 3.284711 41.80840 1.714616 -1.272301      3.705298 0.12 
1 1 1 -12 17 16 o 47.73980 1.284935  318.9858       17.12291 18.28181      -27.1  266.7879       38.96449 331.4786       19.06215 43.42017 3.235185 48.65748 1.403672 -5.237316      3.526573 0.04 
1 1 1 -12 17 17 o 81.31818 1.189805  924.8378       27.03176 41.44104      -89.6  933.4459       42.57698 919.0250       34.98798 81.62581 1.866966 81.02959 1.545484 0.5962219      2.423651 0.17 
1 1 1 -12 17 18 o 115.2726 1.830563  1862.083       58.95513 36.93371      147.3  0.000000       0.000000 1862.083       58.95513 ?        ?        115.2726 1.830563 ?              ?        0.21 
1 1 1 -12 17 19 o 51.42337 1.254413  370.0524       18.02237 59.08554      68.9   378.1003       19.61916 326.5621       45.60736 51.95464 1.352741 47.91877 3.429249 4.035870       3.686415 0.17 
1 1 1 -12 17 20 o 29.81852 1.285531  124.7174       10.68460 28.22097      -136.0 131.0348       11.68547 92.50596       26.38647 30.55728 1.372240 25.20529 3.870489 5.351994       4.106547 0.05 
1 1 1 -12 17 21 o 10.00571 2.147148  14.63111       5.822633 18.39057      102.6  15.66945       6.295156 8.483136       15.31804 10.34968 2.242006 9.808941 3.842538 0.5407362      4.448785 0.01 
1 1 1 -12 17 22 o 30.48955 1.194503  130.4863       10.15565 9.281317      101.2  136.0020       11.77995 114.5200       20.04210 31.10670 1.358712 28.30867 2.561736 2.798031       2.899757 0.02 
1 1 1 -12 17 23 o 20.18861 1.420153  57.55093       7.959260 30.32910      -144.5 62.85703       8.972781 37.96346       17.23966 21.08516 1.533623 15.83137 3.918815 5.253785       4.208220 0.05 
1 1 1 -12 17 24 o 21.81196 1.384150  67.19386       8.391559 26.92574      -7.4   66.52305       9.369378 69.91382       18.86650 21.67091 1.557867 21.76046 3.198593 -0.8955383E-01 3.557801 0.06 
1 1 1 -12 17 25 o 5.640828 2.536557  -3.665271      8.364495 19.70175      -101.3 -1.931438      9.727776 -8.583500      16.38379 6.411365 2.816993 7.632146 3.478815 -1.220782      4.476338 0.01 
1 1 1 -12 17 26 o 56.19875 1.602984  448.5261       25.14332 27.52857      111.8  464.4439       36.83574 434.6399       34.40467 56.67625 2.331232 54.88983 2.248200 1.786427       3.238679 0.18 
1 1 1 -12 17 27 o 28.22139 1.355128  113.1590       10.65366 11.95402      95.2   125.3634       12.28877 76.23326       21.37539 29.65717 1.487843 22.03972 3.595159 7.617445       3.890867 0.05 
1 1 1 -12 17 28 o 16.56932 1.796829  40.04392       8.185078 14.96530      -70.5  39.97195       9.004864 40.38607       19.63417 16.47426 1.997145 15.25884 4.377725 1.215425       4.811763 0.04 
1 1 1 -12 17 29 o 22.93953 1.647760  76.43188       10.49027 6.887623      35.7   79.83573       11.20155 52.15445       29.91537 23.40462 1.725158 15.88914 5.515445 7.515472       5.778953 0.02 
1 1 1 -12 17 30 o 5.414396 2.563660  -9.380359      10.31918 7.828634      139.9  -13.60187      11.71941 5.186800       21.77003 5.465675 2.627041 9.335327 4.152312 -3.869652      4.913557 0.01 
1 1 1 -12 17 31 f 6.896822 2.980658  2.400012       10.51482 9.981306      1.2    4.811445       12.02557 -5.429334      21.66860 7.594276 3.232778 8.169467 3.819875 -0.5751910     5.004228 0.01 
1 1 1 -12 18 1  o 104.8207 1.535171  1536.148       44.95880 50.40010      -95.9  1519.989       63.56174 1552.327       63.60097 104.2241 2.182815 105.3286 2.161257 -1.104568      3.071761 0.21 
1 1 1 -12 18 2  o 183.4547 2.480488  4711.702       127.1384 37.98369      124.1  4738.424       157.4484 4661.626       215.5337 183.8696 3.064907 182.1006 4.236361 1.768997       5.228806 0.27 
1 1 1 -12 18 3  o 37.01263 1.433270  191.7997       14.79337 9.622379      134.9  190.4481       21.63049 192.9874       20.27700 36.83369 2.110730 37.09119 1.963688 -0.2574997     2.882924 0.01 
1 1 1 -12 18 4  o 52.87034 1.142451  390.6714       16.87565 106.7975      -21.1  429.3032       29.98005 372.7536       20.41753 55.36407 1.941181 51.61767 1.417115 3.746403       2.403414 0.23 
1 1 1 -12 18 5  o 27.18239 1.465092  103.6006       11.08551 33.40306      137.5  93.13705       34.25655 104.8245       11.71590 25.26599 5.029735 27.33768 1.540150 -2.071695      5.260256 0.04 
1 1 1 -12 18 6  o 113.5541 1.407511  1802.691       44.65452 5.203208      178.9  1737.695       71.26923 1844.699       57.29549 111.4176 2.289483 114.8426 1.785692 -3.425003      2.903520 0.03 
1 1 1 -12 18 7  o 77.89630 1.327735  848.2545       28.89609 14.36738      1.5    811.2491       60.36590 859.2543       32.91171 76.02742 2.846941 78.39183 1.502688 -2.364410      3.219184 0.05 
1 1 1 -12 18 8  o 109.6079 1.381505  1679.644       42.30628 95.14050      132.2  1800.394       73.22088 1619.131       51.83414 113.3965 2.311130 107.5909 1.724366 5.805603       2.883532 0.42 
1 1 1 -12 18 9  o 43.27536 1.214313  261.9933       14.66738 32.70783      -8.5   209.1755       28.89275 280.3304       17.02414 38.53947 2.700408 44.75725 1.363005 -6.217777      3.024894 0.06 
1 1 1 -12 18 10 o 121.5153 1.929276  2066.388       65.49922 37.06898      -97.9  2116.455       84.25794 1989.928       104.1242 122.9114 2.453622 119.0329 3.133658 3.878555       3.979959 0.20 
1 1 1 -12 18 11 o 35.76593 1.444237  179.1786       14.40207 18.92140      61.8   113.9000       28.30817 201.9759       16.72893 28.22451 3.677181 37.96723 1.580517 -9.742720      4.002461 0.03 
1 1 1 -12 18 12 o 57.99845 1.218077  470.2933       19.73794 44.96272      123.6  362.2357       37.43959 511.8864       23.22809 50.75555 2.649372 60.50209 1.374144 -9.746544      2.984534 0.12 
1 1 1 -12 18 13 o 93.53222 1.539124  1223.831       40.22035 37.96690      161.3  1225.335       63.40459 1222.818       52.02810 93.45928 2.430279 93.44857 1.992758 0.1071167E-01  3.142823 0.17 
1 1 1 -12 18 14 o 49.50941 1.276404  343.0143       17.64105 27.06982      -48.0  304.6003       40.77050 351.8628       19.56763 46.43674 3.161338 50.13572 1.398314 -3.698975      3.456782 0.07 
1 1 1 -12 18 15 o 63.86689 1.539072  570.8163       27.46285 20.49644      8.5    560.6938       52.04042 574.7235       32.33139 63.08044 2.961072 64.03831 1.808877 -0.9578667     3.469868 0.06 
1 1 1 -12 18 16 o 56.17237 1.279570  441.3973       20.08157 28.01594      156.7  482.7772       48.13194 432.6761       22.09665 58.49794 2.954544 55.58734 1.423959 2.910595       3.279785 0.08 
1 1 1 -12 18 17 o 14.20625 2.605380  29.25350       9.960011 38.13109      -64.8  0.000000       0.000000 29.25350       9.960011 ?        ?        14.20625 2.605380 ?              ?        0.03 
1 1 1 -12 18 18 o 89.30778 1.437601  1116.767       35.87059 35.92915      -176.8 1154.235       74.77954 1105.569       40.88092 90.40793 2.964511 88.82684 1.647273 1.581085       3.391436 0.18 
1 1 1 -12 18 19 o 65.97336 1.321508  609.4499       24.35842 15.12921      -178.5 607.9567       33.34754 611.1578       35.66515 65.79932 1.815712 65.94884 1.937748 -0.1495209     2.655500 0.06 
1 1 1 -12 18 20 o 29.38489 1.439601  121.3348       11.78293 49.45812      24.1   116.4063       15.11841 128.9606       18.80586 28.71791 1.894856 30.17289 2.246955 -1.454981      2.939266 0.10 
1 1 1 -12 18 21 o 14.81810 2.522744  31.93351       10.07037 31.00970      -8.0   31.93351       10.07037 0.000000       0.000000 14.81810 2.522744 ?        ?        ?              ?        0.04 
1 1 1 -12 18 22 o 66.41197 1.176471  618.5405       21.82922 24.63328      142.0  694.3348       27.72448 494.9076       35.40889 70.30326 1.411487 59.09981 2.148020 11.20345       2.570270 0.15 
1 1 1 -12 18 23 o 34.44689 1.204219  166.8076       11.57172 32.15866      170.8  189.5368       13.82757 113.6887       21.13869 36.69239 1.351143 28.03907 2.733031 8.653320       3.048778 0.11 
1 1 1 -12 18 24 o 16.64630 1.619919  39.51383       7.438753 11.21655      -6.7   42.14377       8.263623 28.27826       17.08029 17.16868 1.747062 13.61053 4.130843 3.558157       4.485096 0.02 
1 1 1 -12 18 25 o 18.23239 1.787206  47.70718       8.987106 13.19616      44.8   58.04629       10.42416 17.77095       17.73772 20.10134 1.877847 11.48899 4.217195 8.612349       4.616389 0.03 
1 1 1 -12 18 26 o 20.95871 1.510180  62.70498       8.783796 7.987619      -53.5  66.90987       9.814749 45.78489       19.68805 21.61359 1.637514 16.73344 4.214231 4.880148       4.521194 0.02 
1 1 1 -12 18 27 o 7.930571 2.439353  9.373689       5.930362 11.28149      62.4   11.29474       6.277950 -6.547689      18.07336 8.621556 2.476039 7.990750 3.646692 0.6308060      4.407849 0.01 
1 1 1 -12 18 28 o 11.34164 2.415792  19.83685       7.420388 13.25814      -80.2  24.10230       8.167603 -0.3273895     17.75838 12.52795 2.421098 8.426904 3.749137 4.101042       4.462930 0.02 
1 1 1 -12 18 29 o 9.094482 3.383795  12.27615       11.48770 2.823635      77.8   10.57152       13.25810 17.41092       23.01059 8.970313 3.556021 10.92585 4.550366 -1.955538      5.775043 0.00 
1 1 1 -12 18 30 o 17.67935 2.749444  50.34397       13.13946 3.845181      -173.5 54.87864       15.18059 36.80030       26.23517 18.15610 3.104096 12.97262 5.043987 5.183487       5.922602 0.01 
1 1 1 -12 19 1  o 103.3851 1.744911  1494.924       50.40132 44.32091      -54.2  1550.455       64.31008 1406.509       81.14716 105.2517 2.186952 100.1331 2.903646 5.118546       3.635095 0.17 
1 1 1 -12 19 2  o 147.5138 1.857600  3043.992       76.55888 25.90158      -58.1  3245.726       114.2687 2879.678       103.1277 152.2092 2.687048 143.3865 2.574282 8.822723       3.721176 0.15 
1 1 1 -12 19 3  o 59.69042 1.354390  498.0952       22.58704 39.98875      63.6   612.3018       35.24508 418.5022       29.42322 66.12903 1.909636 54.65910 1.929740 11.46993       2.714886 0.10 
1 1 1 -12 19 4  f 92.93896 1.289716  1207.466       33.48903 37.77473      -0.5   1293.480       57.26116 1162.751       41.28620 96.13509 2.131903 91.18372 1.620603 4.951363       2.677940 0.14 
1 1 1 -12 19 5  o 130.8751 1.685674  2395.629       61.63697 22.05289      81.5   2478.817       128.2565 2370.646       70.28536 132.8265 3.459025 130.1662 1.932662 2.660294       3.962327 0.12 
1 1 1 -12 19 6  o 133.7576 1.725224  2502.579       64.47251 43.99584      34.9   2398.608       130.9869 2535.822       74.06557 130.6154 3.592819 134.6162 1.969283 -4.000870      4.097125 0.25 
1 1 1 -12 19 7  o 157.1821 1.718761  3456.027       75.47955 20.07772      -118.5 3639.521       127.2419 3356.402       93.75678 161.1145 2.826731 154.8380 2.167276 6.276474       3.561951 0.14 
1 1 1 -12 19 8  o 87.67559 1.276852  1074.681       31.27735 62.30917      130.4  1253.392       58.24047 1002.249       37.07790 94.61179 2.203276 84.65257 1.567704 9.959221       2.704093 0.23 
1 1 1 -12 19 9  o 75.34451 1.233623  793.6376       25.96839 43.95024      -32.5  761.3005       45.60092 809.1574       31.59127 73.69655 2.217225 76.06425 1.486537 -2.367699      2.669434 0.15 
1 1 1 -12 19 10 o 80.32011 1.415460  902.2025       31.76383 21.52888      -92.9  1072.369       54.94306 816.7772       38.92865 87.46619 2.250208 76.39547 1.823858 11.07072       2.896531 0.08 
1 1 1 -12 19 11 o 28.04169 3.694760  112.5866       28.24322 36.88779      93.3   112.5866       28.24322 0.000000       0.000000 28.04169 3.694760 ?        ?        ?              ?        0.05 
1 1 1 -12 19 12 o 38.02782 1.265380  202.4435       13.42542 54.42547      167.6  242.4192       31.95880 193.8772       14.79411 41.46496 2.774629 37.20279 1.425960 4.262169       3.119603 0.10 
1 1 1 -12 19 13 o 42.06208 1.303108  247.6810       15.29530 57.65219      -131.3 213.1248       37.67302 254.5014       16.73680 38.73685 3.519305 42.63035 1.407143 -3.893501      3.790192 0.12 
1 1 1 -12 19 14 o 22.08722 1.667609  68.68394       10.21471 44.97966      -14.8  53.16660       30.00017 70.71880       10.86384 19.03921 5.394763 22.40526 1.749348 -3.366049      5.671303 0.05 
1 1 1 -12 19 15 o 80.38214 1.531521  904.4776       34.39484 24.66449      32.8   0.000000       0.000000 904.4776       34.39484 ?        ?        80.38214 1.531521 ?              ?        0.10 
1 1 1 -12 19 16 o 39.70332 1.654786  221.1757       18.31583 9.364637      -31.3  225.7289       38.25132 219.8212       20.86303 39.81911 3.473020 39.55460 1.893356 0.2645073      3.955587 0.02 
1 1 1 -12 19 17 o 33.98521 1.811983  162.4099       17.14282 25.89383      145.0  184.1734       36.09241 156.0698       19.48044 35.85911 3.653488 33.27456 2.106250 2.584549       4.217139 0.05 
1 1 1 -12 19 18 o 57.22707 1.157213  458.3303       18.50230 20.66389      28.6   497.2451       28.94069 431.4298       24.06200 59.51298 1.742426 55.45998 1.554425 4.053001       2.335013 0.07 
1 1 1 -12 19 19 o 69.17299 1.084471  669.7683       20.95875 61.04959      -32.8  696.0611       28.25757 637.6165       31.24778 70.46465 1.435333 67.40181 1.659345 3.062836       2.193994 0.28 
1 1 1 -12 19 20 o 6.580288 2.213270  5.724802       4.809482 5.039455      -166.2 8.457604       5.086983 -17.29279      14.76339 7.667128 2.236923 6.452477 3.058484 1.214651       3.789215 0.00 
1 1 1 -12 19 21 o 54.14844 1.143662  411.0808       17.30192 23.67318      87.2   423.0550       21.10214 386.5198       30.22234 54.86966 1.377612 52.25024 2.074402 2.619423       2.490173 0.12 
1 1 1 -12 19 22 o 36.04969 1.403503  183.0404       14.10897 3.575503      -152.3 183.0404       14.10897 0.000000       0.000000 36.04969 1.403503 ?        ?        ?              ?        0.01 
1 1 1 -12 19 23 o 8.881975 2.409137  11.66700       6.128385 9.830114      -18.1  11.39664       6.380824 14.88245       22.00542 8.796713 2.486438 11.76541 4.606556 -2.968699      5.234762 0.01 
1 1 1 -12 19 24 o 7.025240 2.441468  6.473531       5.862687 28.78510      -176.6 4.717729       6.278547 18.42602       16.38138 6.599000 2.491911 11.48870 4.074129 -4.889697      4.775787 0.02 
1 1 1 -12 19 25 o 7.672683 2.568554  8.222672       6.478145 19.24993      -72.5  9.956832       7.044779 -1.275000      16.48661 8.301785 2.673292 8.342396 3.666300 -0.4061031E-01 4.537427 0.02 
1 1 1 -12 19 26 o 13.46992 2.004436  26.76954       7.313928 23.33999      23.9   28.26131       8.031286 19.52024       17.70440 13.79309 2.154489 11.46068 4.212156 2.332410       4.731181 0.04 
1 1 1 -12 19 27 o 15.00030 1.924830  33.19070       7.881155 3.750890      -106.9 39.10581       8.704621 6.290196       18.56302 16.28773 1.951653 9.402560 4.009964 6.885171       4.459682 0.01 
1 1 1 -12 19 28 f 13.66012 2.902491  29.96035       10.73534 20.14687      -159.9 36.59517       13.41462 18.14285       17.90305 14.85995 3.315388 10.76806 4.172287 4.091893       5.329144 0.04 
1 1 1 -12 19 29 o 21.72253 2.374924  72.96501       14.17897 3.018457      -16.0  95.37272       17.02355 22.21004       25.62068 24.73648 2.497371 11.32844 4.765390 13.40804       5.380130 0.01 
1 1 1 -12 19 30 o 9.682587 4.312132  10.74218       23.55293 6.975852      49.2   0.000000       0.000000 10.74218       23.55293 ?        ?        9.682587 4.312132 ?              ?        0.01 
1 1 1 -12 20 1  o 139.0310 2.100873  2705.706       81.60601 44.13655      140.4  2743.211       100.1482 2631.594       140.7805 139.9226 2.561795 136.7784 3.687319 3.144211       4.489891 0.23 
1 1 1 -12 20 2  o 44.97685 2.124859  283.8072       26.62566 67.55451      -7.8   283.8072       26.62566 0.000000       0.000000 44.97685 2.124859 ?        ?        ?              ?        0.12 
1 1 1 -12 20 3  o 56.57850 1.179335  447.4720       18.64230 30.66850      91.7   496.2943       33.09803 424.7866       22.56145 59.51611 1.993288 55.09642 1.466964 4.419697       2.474910 0.07 
1 1 1 -12 20 4  o 20.37573 1.614955  58.43261       9.118437 53.04794      121.9  108.2620       24.84142 50.67325       9.802716 27.57541 3.289128 18.93752 1.877419 8.637882       3.787224 0.04 
1 1 1 -12 20 5  o 64.80218 1.202749  587.0413       21.77587 38.09639      2.4    610.4022       38.60762 576.1422       26.37089 65.99815 2.096437 64.18651 1.470518 1.811638       2.560755 0.10 
1 1 1 -12 20 6  o 69.08083 1.204494  667.1396       23.24733 59.16817      -75.6  728.0399       42.07461 640.3777       27.89136 72.08130 2.091444 67.66859 1.475271 4.412712       2.559406 0.18 
1 1 1 -12 20 7  o 69.90168 1.229213  683.1331       24.00632 38.38313      53.3   826.6994       46.81166 631.9031       27.96338 76.79955 2.183865 67.21693 1.489019 9.582626       2.643188 0.12 
1 1 1 -12 20 8  o 83.55711 1.384548  976.3669       32.32231 69.51040      30.7   1034.495       74.17221 962.7408       35.91143 85.76916 3.100376 82.96079 1.549348 2.808365       3.465950 0.26 
1 1 1 -12 20 9  o 20.92661 1.881522  61.79572       10.88335 40.59891      -23.8  56.18619       26.51881 62.93190       11.93473 19.53939 4.874131 21.10001 2.050327 -1.560625      5.287816 0.04 
1 1 1 -12 20 10 o 91.15725 1.518184  1162.513       38.66576 9.077061      55.6   1174.912       61.15647 1154.256       49.90611 91.51191 2.394017 90.78792 1.967500 0.7239914      3.098770 0.04 
1 1 1 -12 20 11 o 102.0071 1.389202  1455.517       39.59194 57.75334      -97.6  1512.089       72.35002 1431.335       47.30312 103.8179 2.494341 101.1259 1.674236 2.691963       3.004131 0.28 
1 1 1 -12 20 12 o 60.78146 1.456277  516.9124       24.73011 26.04989      86.3   467.9952       42.66594 541.6614       30.34796 57.66704 2.655278 62.17317 1.748829 -4.506134      3.179451 0.08 
1 1 1 -12 20 13 o 48.09055 1.514345  324.0123       20.32140 28.88086      18.3   268.8886       41.76575 341.1097       23.26037 43.52133 3.463393 49.32701 1.690297 -5.805676      3.853855 0.07 
1 1 1 -12 20 14 o 76.00510 1.516933  808.6932       32.21217 24.06928      -22.5  0.000000       0.000000 808.6932       32.21217 ?        ?        76.00510 1.516933 ?              ?        0.10 
1 1 1 -12 20 15 o 77.71798 1.352164  845.3496       29.36038 34.00835      -164.3 974.9120       67.91396 815.5686       32.56036 83.12499 2.928841 76.31709 1.527061 6.807899       3.303033 0.15 
1 1 1 -12 20 16 o 22.53971 1.716223  71.63020       10.72644 47.76336      -8.7   76.38880       33.04935 71.06992       11.34034 22.56876 5.327498 22.43735 1.824761 0.1314125      5.631340 0.07 
1 1 1 -12 20 17 o 73.52380 1.348654  757.1142       27.70381 6.233186      70.5   843.7143       62.71283 736.1166       30.88031 77.19701 2.912896 72.47096 1.525130 4.726044       3.288006 0.03 
1 1 1 -12 20 18 o 49.15174 1.166520  338.2959       16.01924 25.64110      -57.4  459.0101       26.08701 265.2219       20.29674 57.16463 1.635055 43.43373 1.675729 13.73091       2.341254 0.09 
1 1 1 -12 20 19 o 41.12643 1.330922  237.4515       15.27257 47.94360      62.8   261.2630       20.39040 207.0210       23.05082 43.07597 1.697583 38.23810 2.166505 4.837868       2.752368 0.16 
1 1 1 -12 20 20 o 16.95131 1.483866  40.68966       6.956837 11.55582      -167.2 49.35921       7.904428 10.89465       14.65358 18.67542 1.528273 10.02571 3.802156 8.649705       4.097806 0.02 
1 1 1 -12 20 21 o 23.00279 1.362100  74.63825       8.714684 18.49513      -105.6 84.68258       10.04944 44.18074       17.49962 24.48705 1.475757 17.07074 3.769972 7.416315       4.048523 0.04 
1 1 1 -12 20 22 o 19.43286 1.770230  53.86704       9.505795 5.240422      -121.8 57.77461       11.57495 45.77229       16.65973 20.05018 2.097272 17.37004 3.552782 2.680136       4.125628 0.01 
1 1 1 -12 20 23 o 25.28946 1.495516  90.68382       10.51957 28.16471      6.9    99.04698       11.30142 36.43746       28.78280 26.42275 1.537533 15.35860 5.404543 11.06415       5.618994 0.08 
1 1 1 -12 20 24 o 17.71309 1.879467  45.32497       9.159439 6.990648      -133.6 45.32497       9.159439 0.000000       0.000000 17.71309 1.879467 ?        ?        ?              ?        0.02 
1 1 1 -12 20 25 f 39.80321 1.240193  224.4506       13.77489 4.034339      -5.3   266.1833       16.75747 137.4947       24.18911 43.27385 1.387823 30.18966 2.903579 13.08419       3.218202 0.02 
1 1 1 -12 20 26 o 14.88314 2.049435  32.85375       8.295957 3.613087      55.6   45.16351       9.339874 -13.16344      18.05828 17.53604 1.938664 7.350346 3.452913 10.18570       3.959928 0.01 
1 1 1 -12 20 27 f 12.05134 2.361845  22.38029       7.667916 7.009387      -109.2 22.71560       8.433167 20.78020       18.42207 12.04245 2.583878 11.31323 4.269273 0.7292194      4.990303 0.01 
1 1 1 -12 20 28 o 12.18572 3.724525  26.37358       13.85290 15.93488      151.4  27.51907       16.72599 23.87150       24.71993 12.21771 4.127479 11.62664 4.766825 0.5910664      6.305450 0.03 
1 1 1 -12 20 29 o 11.83689 4.779955  28.93226       24.41258 4.235491      -13.2  0.000000       0.000000 28.93226       24.41258 ?        ?        11.83689 4.779955 ?              ?        0.01 
1 1 1 -12 21 1  o 83.35700 1.272313  971.5032       29.63103 72.54650      43.1   1035.662       50.36707 937.5448       36.64297 86.00118 2.096194 81.86628 1.602045 4.134903       2.638291 0.24 
1 1 1 -12 21 2  f 68.01584 1.313794  646.8559       24.96595 10.74519      -113.0 595.4507       49.40053 664.4886       28.93268 65.10092 2.722030 68.92671 1.502416 -3.825790      3.109132 0.03 
1 1 1 -12 21 3  o 75.79881 1.729480  803.9295       36.62594 59.66711      -64.1  826.3932       45.10583 760.4505       62.75248 76.79168 2.104346 73.52950 3.061326 3.262184       3.714833 0.19 
1 1 1 -12 21 4  o 51.19683 1.219933  366.4616       17.44977 43.65432      -56.2  363.8439       31.80093 367.5893       20.87276 50.91454 2.241055 51.24567 1.459333 -0.3311310     2.674319 0.10 
1 1 1 -12 21 5  o 29.04283 1.446791  118.2644       11.70270 31.77078      -102.5 111.2870       25.36836 120.1506       13.19003 27.94488 3.313642 29.26063 1.619754 -1.315748      3.688336 0.04 
1 1 1 -12 21 6  o 94.57456 1.334184  1250.814       35.25338 78.70659      -133.2 1366.931       63.12094 1198.174       42.49950 98.76489 2.287494 92.53754 1.643823 6.227356       2.816875 0.33 
1 1 1 -12 21 7  o 122.7501 1.494277  2107.815       51.24647 58.28887      48.3   2299.545       90.47073 2017.233       62.18468 128.0446 2.528925 120.0383 1.854183 8.006302       3.135834 0.32 
1 1 1 -12 21 8  o 97.56448 1.799154  1332.575       49.04230 28.83025      -67.8  1672.499       72.60124 1047.290       66.51084 109.2150 2.379310 86.32455 2.761254 22.89041       3.644947 0.13 
1 1 1 -12 21 9  o 58.29423 1.319227  475.2986       21.48603 18.02041      -148.1 433.8884       52.11735 483.7778       23.58341 55.40672 3.382859 58.80526 1.435422 -3.398540      3.674802 0.05 
1 1 1 -12 21 10 o 82.63943 1.307142  955.2600       30.18011 4.335338      97.2   1165.885       62.31597 890.7188       34.49559 91.11502 2.450151 79.77800 1.547639 11.33702       2.898004 0.02 
1 1 1 -12 21 11 o 23.57247 1.590430  78.13791       10.41312 26.87674      -73.2  52.86457       30.20188 81.54763       11.09334 18.98315 5.424165 24.07675 1.659272 -5.093605      5.672279 0.03 
1 1 1 -12 21 12 o 58.17988 1.295536  473.5654       21.05878 69.88258      70.5   441.5273       48.59212 480.9742       23.36718 55.89056 3.124270 58.62385 1.426662 -2.733292      3.434593 0.21 
1 1 1 -12 21 13 o 63.57309 1.460933  565.7615       25.94863 21.16174      126.0  0.000000       0.000000 565.7615       25.94863 ?        ?        63.57309 1.460933 ?              ?        0.07 
1 1 1 -12 21 14 o 46.05484 1.873704  297.9507       24.05910 20.70181      -154.1 366.6662       44.44093 269.4615       28.61513 50.85806 3.142965 43.72240 2.351154 7.135654       3.925068 0.06 
1 1 1 -12 21 15 o 15.25001 3.175940  34.10003       13.09156 29.86874      -39.1  21.35067       31.31084 36.80108       14.41176 14.41851 5.535875 15.82521 3.363315 -1.406703      6.477485 0.03 
1 1 1 -12 21 16 o 100.9939 1.487056  1429.657       41.95979 19.37446      -79.6  1606.456       93.80123 1385.430       46.91543 106.3861 3.159326 99.37083 1.689841 7.015221       3.582862 0.13 
1 1 1 -12 21 17 o 44.87189 1.120937  281.9323       14.05291 12.02533      38.2   324.9904       22.32259 253.6646       18.08681 48.08084 1.664244 42.49366 1.525923 5.587185       2.257908 0.04 
1 1 1 -12 21 18 o 51.08619 1.291002  366.2192       18.41167 29.63906      39.5   399.9133       25.08126 326.8441       27.11340 53.30272 1.686304 48.10106 2.022032 5.201653       2.632914 0.13 
1 1 1 -12 21 19 o 24.37385 1.213528  83.54265       8.237906 18.92572      -132.3 99.57764       9.952030 48.64237       14.68222 26.59697 1.343624 18.21030 2.989423 8.386667       3.277495 0.04 
1 1 1 -12 21 20 o 46.31838 1.479291  302.2613       19.11880 9.798364      -174.5 338.0204       28.84476 274.2415       25.53321 48.76943 2.122018 43.93179 2.086212 4.837643       2.975775 0.05 
1 1 1 -12 21 21 o 40.09516 1.554882  227.1787       17.38506 17.96257      -65.7  267.7427       26.09541 194.8072       23.31177 43.30616 2.163621 36.88097 2.273411 6.425190       3.138416 0.08 
1 1 1 -12 21 22 o 5.560395 2.236701  2.165568       5.322854 10.32999      114.4  -0.8401240     5.757304 19.85638       13.96757 5.028238 2.189093 11.58682 3.766937 -6.558586      4.356827 0.01 
1 1 1 -12 21 23 o 32.68576 1.274422  151.0567       11.61581 7.755864      -14.9  174.8355       14.06099 99.95474       20.61292 35.11208 1.436370 25.91122 2.896863 9.200855       3.233415 0.03 
1 1 1 -12 21 24 o 27.84830 1.372983  110.2960       10.64961 17.01562      118.6  124.2834       12.66208 76.48154       19.68737 29.49821 1.541731 22.25897 3.262535 7.239239       3.608472 0.07 
1 1 1 -12 21 25 o 23.04520 1.947412  77.62111       12.42135 27.67985      171.5  77.62111       12.42135 0.000000       0.000000 23.04520 1.947412 ?        ?        ?              ?        0.10 
1 1 1 -12 21 26 o 11.62361 2.834717  21.52670       9.121949 16.87981      -24.5  24.47384       9.953041 6.057631       22.80273 12.36370 2.926999 9.877430 4.327198 2.486266       5.224171 0.03 
1 1 1 -12 21 27 o 10.87494 3.551204  20.18525       12.40648 9.763053      45.9   11.89453       14.12119 48.23953       25.97613 9.265484 3.670928 15.10193 5.143272 -5.836450      6.318937 0.02 
1 1 1 -12 21 28 o 9.742957 4.374088  8.591830       24.76058 10.31609      102.6  0.000000       0.000000 8.591830       24.76058 ?        ?        9.742957 4.374088 ?              ?        0.02 
1 1 1 -12 22 1  o 22.87888 1.584429  73.59236       10.06531 31.18925      -123.7 75.05199       24.79755 73.30444       11.01337 22.72508 4.054382 22.81873 1.740635 -0.9364700E-01 4.412236 0.03 
1 1 1 -12 22 2  o 67.81342 1.238281  643.0575       23.46096 13.33798      53.3   763.1457       43.39641 593.4650       27.88764 73.77422 2.107578 65.12864 1.532601 8.645584       2.605907 0.04 
1 1 1 -12 22 3  o 22.94054 1.613533  74.00627       10.27575 35.60994      -85.1  70.24798       23.98104 74.85151       11.37271 21.96672 4.056847 23.05547 1.779304 -1.088743      4.429890 0.04 
1 1 1 -12 22 4  o 45.26735 3.402946  290.0865       42.72281 38.74099      114.8  0.000000       0.000000 290.0865       42.72281 ?        ?        45.26735 3.402946 ?              ?        0.08 
1 1 1 -12 22 5  o 57.67213 1.707678  465.9874       27.48554 22.93229      -38.3  0.000000       0.000000 465.9874       27.48554 ?        ?        57.67213 1.707678 ?              ?        0.06 
1 1 1 -12 22 6  o 66.20143 1.266875  612.9449       23.43214 53.91365      169.7  622.1414       43.75156 609.2461       27.74711 66.55980 2.356441 65.98557 1.505074 0.5742264      2.796080 0.17 
1 1 1 -12 22 7  o 31.97440 1.961603  143.7720       17.43929 57.21804      7.0    100.9951       30.13789 165.3054       21.38279 26.39224 4.230031 34.26094 2.246240 -7.868706      4.789442 0.09 
1 1 1 -12 22 8  o 92.46960 1.354856  1196.251       35.00280 14.90338      72.2   1280.302       65.55082 1162.727       41.39907 95.46967 2.459596 91.13498 1.625903 4.334686       2.948419 0.07 
1 1 1 -12 22 9  f 63.95046 1.274515  572.0958       22.77191 31.05930      -147.5 674.8076       48.77724 543.4703       25.75035 69.26935 2.524599 62.31510 1.479037 6.954250       2.925944 0.10 
1 1 1 -12 22 10 o 59.72245 1.253776  498.9666       20.92032 33.39982      -107.0 605.1251       46.28641 471.7129       23.45248 65.57893 2.531013 58.05496 1.445901 7.523968       2.914903 0.10 
1 1 1 -12 22 11 o 26.06453 1.635710  95.52307       11.85146 48.50251      128.0  0.000000       0.000000 95.52307       11.85146 ?        ?        26.06453 1.635710 ?              ?        0.07 
1 1 1 -12 22 12 o 44.92122 1.317494  282.6732       16.51740 23.89508      -27.8  321.7878       44.78246 276.5142       17.77030 47.57832 3.391130 44.41735 1.433840 3.160976       3.681801 0.07 
1 1 1 -12 22 13 o 72.22203 1.342409  730.2772       27.08727 40.06393      164.4  845.8150       65.97275 706.8509       29.70671 77.30686 3.060517 71.03497 1.496827 6.271896       3.406942 0.18 
1 1 1 -12 22 14 o 62.67493 1.316936  550.0971       23.06054 18.93700      5.1    655.0339       56.26738 528.9129       25.28129 67.98880 2.969320 61.43731 1.472842 6.551491       3.314533 0.08 
1 1 1 -12 22 15 o 38.88495 1.924836  213.0509       20.84655 18.16037      61.6   204.7220       37.57956 216.7532       25.05506 37.70946 3.610959 39.15085 2.300710 -1.441387      4.281623 0.05 
1 1 1 -12 22 16 o 41.14170 1.529175  237.8964       17.54663 48.15744      -126.0 257.6212       37.82968 232.4896       19.80605 42.38704 3.218452 40.63280 1.748752 1.754242       3.662863 0.16 
1 1 1 -12 22 17 o 50.41877 1.116154  356.2149       15.72270 22.72031      61.1   455.7823       26.14460 299.8058       19.67878 56.90479 1.646186 46.16756 1.527738 10.73723       2.245866 0.10 
1 1 1 -12 22 18 o 4.939751 1.881934  2.402809       3.600098 28.15001      -172.1 2.559025       3.829530 1.215043       10.55964 5.094154 1.940923 7.253966 3.055839 -2.159811      3.620129 0.01 
1 1 1 -12 22 19 o 13.45562 1.535847  25.82683       5.670534 6.589308      -6.4   27.31991       6.245103 18.81438       13.53424 13.82272 1.649614 11.43909 3.707220 2.383634       4.057673 0.01 
1 1 1 -12 22 20 o 17.04244 2.014761  41.81990       9.407979 18.57662      -120.2 39.32113       11.57900 46.67395       16.13840 16.35143 2.623248 17.58376 3.408092 -1.232325      4.300758 0.04 
1 1 1 -12 22 21 o 37.54713 1.166024  198.5244       12.21711 13.82395      44.4   216.6959       14.73984 158.6416       21.83687 39.17730 1.348638 33.13766 2.374354 6.039631       2.730638 0.06 
1 1 1 -12 22 22 o 4.949100 2.297385  -6.152992      7.615297 2.733619      66.0   -1.943600      9.105980 -15.94650      13.88949 6.144144 2.711517 6.161354 2.933670 -0.1721001E-01 3.994840 0.00 
1 1 1 -12 22 23 o 27.83499 1.332945  110.0661       10.33594 13.61884      -81.8  124.3774       12.27669 75.22780       19.15453 29.53172 1.492768 22.12371 3.190993 7.408014       3.522895 0.06 
1 1 1 -12 22 24 o 6.855818 2.509336  5.961493       6.273122 24.53201      153.8  5.325978       6.890164 9.040528       15.16610 6.827394 2.602938 9.278902 3.760098 -2.451509      4.573142 0.02 
1 1 1 -12 22 25 o 25.67146 1.462892  94.80200       10.44894 8.139851      -22.7  111.3296       12.55239 57.50554       18.85626 27.73239 1.627200 18.49869 3.776320 9.233700       4.111979 0.03 
1 1 1 -12 23 1  o 36.06606 1.491444  182.3355       14.99610 43.15840      -83.6  161.4477       46.69118 184.7379       15.83505 33.27647 5.191517 36.29702 1.565162 -3.020542      5.422323 0.07 
1 1 1 -12 23 2  o 35.15965 1.347873  173.1899       13.21598 35.49713      156.8  231.1740       29.35932 158.4547       14.80027 40.48929 2.609235 33.60940 1.580580 6.879887       3.050630 0.06 
1 1 1 -12 23 3  o 51.36053 1.274148  368.9761       18.28353 12.73971      -108.2 405.3821       35.23023 355.5565       21.38948 53.70070 2.353862 50.38129 1.521311 3.319408       2.802687 0.03 
1 1 1 -12 23 4  o 59.62593 1.278737  497.3073       21.30233 20.74335      101.8  538.2678       41.04246 482.2040       24.92214 61.88754 2.378090 58.67784 1.521483 3.209698       2.823158 0.06 
1 1 1 -12 23 5  o 68.63541 1.412726  659.1717       27.09050 45.67204      -88.9  743.5793       47.35062 618.0982       33.03051 72.75657 2.332406 66.40642 1.781915 6.350151       2.935190 0.16 
1 1 1 -12 23 6  o 43.85049 2.135559  270.3065       26.08488 62.50465      110.9  322.6747       35.90725 211.7879       37.95724 47.83585 2.697623 38.56674 3.562922 9.269108       4.468958 0.14 
1 1 1 -12 23 7  o 22.05890 1.793352  68.61926       10.95723 18.13252      18.0   102.8285       30.91796 63.70552       11.71778 26.58595 4.309876 21.22350 1.999707 5.362442       4.751196 0.02 
1 1 1 -12 23 8  o 87.27962 1.353063  1066.051       32.99450 48.36210      -145.3 1102.706       62.84204 1052.101       38.76788 88.53288 2.543227 86.67592 1.600894 1.856956       3.005140 0.23 
1 1 1 -12 23 9  o 34.52568 1.429466  167.1611       13.75899 26.14099      67.9   164.9802       35.21262 167.5541       14.94728 33.91186 3.780741 34.55445 1.552235 -0.6425934     4.086984 0.05 
1 1 1 -12 23 10 o 26.77816 1.686795  100.8921       12.55572 5.809400      103.6  0.000000       0.000000 100.8921       12.55572 ?        ?        26.77816 1.686795 ?              ?        0.01 
1 1 1 -12 23 11 o 28.26493 1.494938  112.2268       11.76345 6.701577      109.6  77.20998       34.58798 116.8070       12.50914 22.64586 5.518079 28.83065 1.558764 -6.184793      5.734016 0.01 
1 1 1 -12 23 12 o 63.14361 1.311437  558.3363       23.13597 5.887236      94.7   566.2320       53.59319 556.5278       25.64910 63.18209 3.044985 63.02337 1.456665 0.1587181      3.375471 0.02 
1 1 1 -12 23 13 o 74.45198 1.349171  776.6421       28.06430 33.40437      -0.5   900.4330       66.79945 750.1088       30.92604 79.64561 3.007330 73.14119 1.513392 6.504417       3.366658 0.17 
1 1 1 -12 23 14 o 13.91224 2.450802  28.12818       9.178253 46.83940      -17.8  34.31767       30.51815 27.51267       9.623798 15.90867 5.567626 13.72609 2.604767 2.182581       6.146810 0.05 
1 1 1 -12 23 15 o 48.16337 1.589834  326.2716       21.36407 53.86780      -172.9 373.9232       42.74521 310.4047       24.66582 51.12912 3.005579 46.91108 1.885798 4.218044       3.548202 0.22 
1 1 1 -12 23 16 o 21.01734 1.693540  62.58166       9.860391 13.73253      -138.7 46.82633       29.86804 64.50882       10.44605 17.53860 5.487619 21.32716 1.769008 -3.788553      5.765705 0.03 
1 1 1 -12 23 17 o 42.73416 1.503481  257.2667       17.92283 10.51618      -72.5  295.4337       25.06376 217.3261       25.63947 45.66431 1.969157 39.02820 2.362427 6.636112       3.075490 0.05 
1 1 1 -12 23 18 o 35.27936 1.206881  175.0232       11.87834 38.26476      -128.5 229.2614       17.78192 131.3187       15.96208 40.29144 1.582707 30.40036 1.888644 9.891085       2.464130 0.15 
1 1 1 -12 23 19 o 33.85925 1.119583  161.2262       10.57662 18.41430      140.9  181.3497       13.22435 125.5049       17.61923 35.86623 1.321970 29.59697 2.145293 6.269266       2.519899 0.07 
1 1 1 -12 23 20 o 32.52833 1.185407  149.1277       10.75507 20.71989      -17.3  171.8015       12.78662 94.28917       19.88548 34.88210 1.314377 25.28474 2.865378 9.597361       3.152456 0.08 
1 1 1 -12 23 21 o 6.745768 2.319197  6.093859       5.284492 0.7453309     44.3   6.061155       5.673760 6.307963       14.51708 6.821677 2.399617 8.951113 3.659466 -2.129436      4.376054 0.00 
1 1 1 -12 23 22 o 18.32831 1.519582  48.14333       7.711511 14.07560      125.1  62.09874       8.705410 -2.718008      16.61926 20.83539 1.505622 8.124590 3.620003 12.71080       3.920627 0.04 
1 1 1 -12 23 23 o 6.695630 2.720811  3.550839       7.966508 22.13670      -72.0  0.9840994      9.356772 10.31463       15.18904 6.614545 2.834573 9.486530 3.791199 -2.871985      4.733708 0.02 
1 1 1 -12 23 24 o 13.68938 2.675256  29.24932       9.865011 18.84581      65.4   44.76384       12.29646 1.229273       16.52516 17.01054 2.675583 8.331506 3.665730 8.679034       4.538317 0.04 
1 1 1 -12 23 25 o 15.61187 2.513738  37.95506       10.59220 19.00924      -12.0  36.72392       13.46716 39.95199       17.15159 14.79604 3.337506 14.88476 4.027373 -0.8871937E-01 5.230553 0.05 
1 1 1 -12 23 26 o 14.75726 5.015300  48.01036       24.69785 9.904074      -130.0 0.000000       0.000000 48.01036       24.69785 ?        ?        14.75726 5.015300 ?              ?        0.03 
1 1 1 -12 24 1  o 38.15492 1.332190  203.9817       14.17950 15.33031      92.5   257.6043       30.02204 188.5857       16.08681 42.73078 2.525983 36.66239 1.574169 6.068390       2.976340 0.03 
1 1 1 -12 24 2  o 11.89280 2.422086  20.59028       7.774219 41.41082      21.1   69.71530       25.95319 15.74784       8.148381 21.75001 4.421753 10.39506 2.759799 11.35495       5.212331 0.03 
1 1 1 -12 24 3  o 44.85093 1.423074  281.8740       17.80984 13.71620      -5.7   258.7671       48.09767 285.5456       19.17267 42.48848 4.102715 45.13243 1.522668 -2.643959      4.376161 0.03 
1 1 1 -12 24 4  o 12.73322 2.611875  23.63499       8.979856 12.42313      -163.6 33.50897       29.65293 22.63805       9.422290 15.91583 5.492871 12.43835 2.781215 3.477488       6.156849 0.01 
1 1 1 -12 24 5  o 41.83315 1.614351  245.5134       18.83274 14.87220      -4.6   257.2290       36.13676 241.1450       22.06623 42.59175 3.057112 41.42311 1.911822 1.168640       3.605690 0.04 
1 1 1 -12 24 6  o 48.33265 1.334566  327.2299       18.00427 20.93232      160.4  385.6105       40.74511 313.0652       20.06994 52.23782 2.802024 47.25449 1.522156 4.983330       3.188777 0.06 
1 1 1 -12 24 7  o 9.338583 4.032508  -1.727850      19.21321 50.27997      -102.3 11.49826       30.86553 -10.09478      24.54939 13.21521 5.360870 9.763212 4.371416 3.451994       6.917240 0.02 
1 1 1 -12 24 8  o 32.86108 1.576351  151.6662       14.43036 38.59909      -44.6  133.5849       74.00534 152.3809       14.71277 29.21015 8.534799 32.93549 1.603714 -3.725344      8.684163 0.08 
1 1 1 -12 24 9  o 25.34517 1.679938  90.47336       11.82882 17.99651      -83.7  142.6179       36.21626 84.24639       12.51519 31.30431 4.250547 24.43195 1.847131 6.872358       4.634549 0.03 
1 1 1 -12 24 10 o 86.74105 1.408779  1054.208       34.14117 11.32743      157.2  1073.454       74.84719 1049.151       38.36493 86.98666 3.084608 86.49801 1.587514 0.4886551      3.469151 0.07 
1 1 1 -12 24 11 o 64.86488 1.311296  589.4755       23.76408 38.14022      73.1   662.6729       56.68312 573.8664       26.17555 68.30066 2.977575 63.97732 1.464397 4.323341       3.318194 0.17 
1 1 1 -12 24 12 o 40.31891 1.342161  228.1275       15.09797 47.77809      -111.0 319.4962       41.48266 214.1763       16.20971 47.27218 3.159001 39.04448 1.488679 8.227703       3.492199 0.14 
1 1 1 -12 24 13 o 9.033734 2.872358  11.42600       8.152443 30.70624      -7.6   -24.38712      28.91853 14.51792       8.497079 9.523185 4.439628 9.989952 2.884179 -0.4667673     5.294221 0.02 
1 1 1 -12 24 14 o 13.56705 3.175108  27.40467       11.82086 29.25735      168.6  50.37841       28.23874 22.52370       13.01615 18.10857 5.266725 12.34932 3.570981 5.759246       6.363199 0.04 
1 1 1 -12 24 15 o 13.93028 2.295112  28.22370       8.621720 11.90102      -136.5 45.92876       26.66930 26.15735       9.110957 17.26955 5.144004 13.34597 2.536139 3.923588       5.735223 0.02 
1 1 1 -12 24 16 o 30.86850 1.400857  134.2883       12.04999 12.05804      97.4   142.3696       29.66774 132.6917       13.18669 31.11067 3.472353 30.65507 1.544630 0.4556007      3.800410 0.04 
1 1 1 -12 24 17 o 7.769370 2.826505  7.285454       7.941520 1.343791      57.9   0.000000       0.000000 7.285454       7.941520 ?        ?        7.769370 2.826505 ?              ?        0.00 
1 1 1 -12 24 18 o 22.18520 1.560130  69.88557       9.608535 23.01205      -32.1  86.34311       11.78699 37.28633       16.58915 24.62928 1.723817 15.50829 3.847288 9.120985       4.215824 0.06 
1 1 1 -12 24 19 o 23.89271 1.590057  81.24930       10.55384 16.84183      -0.6   86.65875       12.04164 63.32632       21.91865 24.62774 1.761684 20.08132 4.046688 4.546423       4.413527 0.05 
1 1 1 -12 24 20 o 26.29267 1.195638  97.73583       8.760060 25.92120      120.1  110.0442       10.11065 60.67587       17.54409 27.87212 1.301967 19.90583 3.267863 7.966286       3.517676 0.09 
1 1 1 -12 24 21 o 26.42223 1.785342  100.6391       13.10220 14.14189      -81.4  142.0450       18.58099 59.69082       18.47805 31.20599 2.144212 19.42969 3.534068 11.77629       4.133677 0.06 
1 1 1 -12 24 22 o 9.603426 2.817506  14.32583       8.050741 3.177042      143.5  19.99477       9.549411 0.3958251      14.96929 11.23602 2.989759 7.992402 3.503574 3.243622       4.605833 0.00 
1 1 1 -12 24 23 o 16.68009 2.265995  41.96207       10.28728 18.62643      -118.2 53.87320       13.47209 25.30360       15.93221 18.69278 2.654106 12.16661 4.026923 6.526169       4.822903 0.05 
1 1 1 -12 24 24 o 6.742828 2.763046  3.909817       8.299955 17.61379      61.6   9.307976       10.07622 -7.483069      14.63834 8.266340 3.148647 6.844339 3.179909 1.422001       4.475020 0.02 
1 1 1 -12 24 25 o 8.505013 3.933372  -2.748087      22.01305 4.605872      -33.4  0.000000       0.000000 -2.748087      22.01305 ?        ?        8.505013 3.933372 ?              ?        0.01 
1 1 1 -12 24 26 f 13.10162 4.885011  39.60759       23.96619 9.695836      -134.4 0.000000       0.000000 39.60759       23.96619 ?        ?        13.10162 4.885011 ?              ?        0.03 
1 1 1 -12 25 1  o 51.65363 1.302256  373.8365       18.77853 56.56612      -43.4  363.6480       35.85181 377.6885       22.04435 50.73223 2.537448 51.89093 1.522175 -1.158691      2.958996 0.17 
1 1 1 -12 25 2  f 37.32830 1.482576  195.5460       15.43126 38.89927      -175.6 222.1313       34.19972 188.7499       17.29152 39.49291 3.124960 36.64707 1.693397 2.845837       3.554289 0.09 
1 1 1 -12 25 3  o 27.41934 1.577569  105.7317       12.03425 15.11668      16.1   101.8924       31.31711 106.3968       13.03507 26.32697 4.413722 27.49030 1.705562 -1.163336      4.731795 0.03 
1 1 1 -12 25 4  o 77.22249 1.682088  836.3542       36.29137 38.60083      173.6  904.4434       71.93813 813.1097       42.03197 79.81781 3.232570 76.05861 1.979657 3.759201       3.790587 0.18 
1 1 1 -12 25 5  o 9.027444 2.876263  11.30144       8.171182 16.36991      -170.0 32.04272       29.84567 9.620780       8.495789 15.63001 5.503145 8.601961 2.941138 7.028051       6.239783 0.01 
1 1 1 -12 25 6  o 34.09090 1.488297  163.2047       14.14136 34.43849      76.1   191.5381       35.34500 157.8048       15.43019 36.53130 3.505985 33.50036 1.653694 3.030933       3.876420 0.08 
1 1 1 -12 25 7  o 42.33262 1.512140  251.5780       17.85582 34.01563      -71.3  197.0831       78.50964 254.5506       18.33635 35.12718 8.156508 42.57785 1.543967 -7.450676      8.301353 0.10 
1 1 1 -12 25 8  o 54.99291 1.351422  423.8055       20.76389 31.81650      109.4  453.3675       49.79882 417.5846       22.84439 56.39400 3.173446 54.54743 1.500401 1.846565       3.510265 0.12 
1 1 1 -12 25 9  o 44.26168 2.072995  276.4846       25.56400 3.838943      -54.5  271.5622       40.39178 279.7740       33.01851 43.51192 3.348301 44.37586 2.675604 -0.8639412     4.286021 0.01 
1 1 1 -12 25 10 o 56.64470 1.312180  449.8505       20.76650 15.77134      127.8  414.4092       46.56683 458.6484       23.20131 53.83749 3.109083 57.15422 1.454140 -3.316734      3.432334 0.08 
1 1 1 -12 25 11 o 27.97439 1.485524  110.1945       11.56888 9.682804      -113.5 98.99989       31.75648 111.9075       12.42254 25.65305 4.599784 28.17634 1.584412 -2.523283      4.865015 0.02 
1 1 1 -12 25 12 o 84.20546 1.651967  997.7016       38.86444 46.15492      11.1   1121.388       74.61249 951.6478       45.52856 88.47977 3.022699 82.10805 1.984666 6.371719       3.616021 0.35 
1 1 1 -12 25 13 f 12.76685 2.445545  23.91494       8.405599 25.04820      -177.7 18.21491       28.42987 24.46094       8.798975 13.30293 5.227791 12.89711 2.532329 0.4058208      5.808828 0.03 
1 1 1 -12 25 14 o 32.87648 1.751366  152.9764       16.02888 46.72701      -123.8 200.7116       32.89853 138.1175       18.35484 37.14282 3.201443 31.13823 2.122512 6.004587       3.841131 0.17 
1 1 1 -12 25 15 o 19.81668 1.735327  55.90220       9.510923 46.63751      68.1   63.49819       25.28001 54.64976       10.26511 20.16693 4.590165 19.55479 1.902922 0.6121349      4.968976 0.11 
1 1 1 -12 25 16 o 23.18583 1.692290  76.44496       10.88698 7.071632      -27.0  0.000000       0.000000 76.44496       10.88698 ?        ?        23.18583 1.692290 ?              ?        0.02 
1 1 1 -12 25 17 o 5.734870 1.780390  4.653862       3.150520 10.28048      -148.0 2.883023       3.415257 14.76600       8.161224 5.029486 1.849758 9.937876 2.813043 -4.908390      3.366722 0.01 
1 1 1 -12 25 18 o 12.24346 1.729578  21.72896       5.751781 32.04681      97.0   22.67754       6.619986 18.80736       11.61803 12.44968 1.968595 11.12972 3.412620 1.319956       3.939713 0.05 
1 1 1 -12 25 19 o 21.26922 1.411162  64.40834       8.338279 22.84731      58.2   66.86000       9.794041 57.95078       15.89522 21.60342 1.634797 19.53430 3.008902 2.069124       3.424333 0.07 
1 1 1 -12 25 20 o 21.75775 2.409524  70.35408       14.40205 20.53911      -157.7 70.35408       14.40205 0.000000       0.000000 21.75775 2.409524 ?        ?        ?              ?        0.07 
1 1 1 -12 25 21 f 24.20201 1.787256  85.11615       11.99981 19.34363      -87.5  97.56760       16.22976 70.10102       17.82242 25.61092 2.292389 21.14954 3.108866 4.461376       3.862654 0.08 
1 1 1 -12 25 22 o 20.29946 2.049546  61.20189       11.46490 27.61748      35.0   95.02767       16.06542 26.09677       16.36641 25.13984 2.313192 12.28081 4.081990 12.85903       4.691854 0.10 
1 1 1 -12 25 23 o 14.26840 2.633877  32.19451       10.11310 28.08973      -171.3 39.56940       13.36267 22.30720       15.47228 15.45300 3.200455 11.30013 3.963606 4.152866       5.094418 0.07 
1 1 1 -12 25 24 o 12.31104 4.913661  31.81594       25.48154 8.448617      40.1   0.000000       0.000000 31.81594       25.48154 ?        ?        12.31104 4.913661 ?              ?        0.02 
1 1 1 -12 25 25 o 16.96316 5.145647  66.99297       26.50800 7.088132      -97.3  0.000000       0.000000 66.99297       26.50800 ?        ?        16.96316 5.145647 ?              ?        0.03 
1 1 1 -12 26 1  o 49.77521 1.402882  347.7128       19.48998 11.12284      -170.1 360.0796       36.71058 342.8590       22.99897 50.36757 2.617715 49.37873 1.669485 0.9888382      3.104772 0.04 
1 1 1 -12 26 2  o 51.79990 1.318856  376.3426       19.07145 29.73038      -78.7  366.9899       38.02637 379.4857       22.04438 50.83142 2.687122 51.98187 1.519503 -1.150455      3.086991 0.12 
1 1 1 -12 26 3  o 64.58566 1.529961  585.3759       27.60751 13.00724      -107.4 703.0482       47.82619 526.5715       33.80912 70.49516 2.431905 61.13015 1.982175 9.365002       3.137384 0.07 
1 1 1 -12 26 4  o 32.04577 1.518368  144.4334       13.55569 39.56116      36.7   138.5459       33.47359 145.5883       14.82579 30.77924 3.986064 32.15344 1.655942 -1.374199      4.316347 0.10 
1 1 1 -12 26 5  o 12.21352 2.765729  21.98484       9.217527 15.73694      -145.1 26.02948       69.24258 21.91187       9.300300 18.87186 7.879188 12.19030 2.791004 6.681552       8.358906 0.02 
1 1 1 -12 26 6  o 38.15047 1.458322  204.5401       15.51543 16.25659      -82.6  199.5657       40.58574 205.3915       16.79080 36.97912 3.991479 38.21080 1.576187 -1.231678      4.291419 0.05 
1 1 1 -12 26 7  o 68.57631 1.374717  659.7620       26.33893 27.44272      18.4   677.5687       59.48861 655.4201       29.37507 68.83214 3.101335 68.31335 1.539085 0.5187912      3.462234 0.16 
1 1 1 -12 26 8  o 10.75825 2.980621  17.01734       9.267441 42.16958      -145.4 -22.55379      29.06557 21.49551       9.777777 9.660111 4.485631 12.04481 2.933262 -2.384701      5.359562 0.04 
1 1 1 -12 26 9  o 18.95861 1.958782  51.23668       10.22614 43.45303      115.7  82.07977       30.45339 47.31684       10.85652 23.15514 4.862392 18.16585 2.182737 4.989286       5.329841 0.08 
1 1 1 -12 26 10 o 5.843803 2.757673  -12.83403      11.75378 13.78871      0.6    1.697932       25.10317 -16.91439      13.30196 10.86013 4.648187 5.998958 2.860430 4.861174       5.457811 0.01 
1 1 1 -12 26 11 o 47.57350 1.606344  319.0764       21.32019 16.89511      -29.1  342.6038       41.33598 310.5490       24.88577 48.72889 3.051522 46.84571 1.905362 1.883179       3.597525 0.08 
1 1 1 -12 26 12 o 43.16907 1.319052  262.1401       15.89043 30.34108      143.4  285.8851       39.29448 257.4978       17.37446 44.35950 3.191887 42.75235 1.456718 1.607143       3.508585 0.14 
1 1 1 -12 26 13 o 18.09320 1.800237  46.74063       8.979695 19.72115      -120.0 30.61281       27.84943 48.61193       9.486353 14.73602 5.302341 18.44051 1.866955 -3.704488      5.621418 0.04 
1 1 1 -12 26 14 o 6.700899 2.630484  3.964804       7.191287 21.21805      24.7   13.42915       24.98916 3.110241       7.508933 11.99551 4.838895 6.599809 2.655970 5.395700       5.519881 0.02 
1 1 1 -12 26 15 o 23.44917 1.572840  78.10028       10.24481 18.80429      59.5   106.6197       26.05270 72.88356       11.14247 26.58439 3.600076 22.59635 1.779295 3.988039       4.015773 0.05 
1 1 1 -12 26 16 o 38.31065 1.621446  208.5482       17.31609 22.99685      -94.0  300.0170       32.23281 171.4404       20.53025 45.42057 2.550249 34.51050 2.139803 10.91006       3.329043 0.12 
1 1 1 -12 26 17 o 23.50898 1.213847  78.19415       7.945763 18.41231      27.3   92.19263       11.04414 63.17330       11.44034 25.43012 1.561972 20.89673 1.983262 4.533388       2.524497 0.06 
1 1 1 -12 26 18 o 11.60641 1.647997  19.59453       5.193936 30.77034      170.4  20.51120       5.850470 16.18412       11.28463 11.82811 1.829354 10.34299 3.387418 1.485126       3.849823 0.06 
1 1 1 -12 26 19 o 15.77090 3.469690  40.05074       14.87226 10.78730      -103.3 0.000000       0.000000 40.05074       14.87226 ?        ?        15.77090 3.469690 ?              ?        0.03 
1 1 1 -12 26 20 o 5.366833 2.331341  -0.2950672     6.499726 10.54898      -32.1  3.926384       7.403277 -14.49186      13.57651 6.590528 2.642407 6.049582 2.886021 0.5409470      3.912983 0.01 
1 1 1 -12 26 21 o 22.57894 2.176256  76.33660       13.55865 7.376479      165.9  106.2950       16.95006 23.10761       22.59362 26.56543 2.306561 11.81484 4.655098 14.75058       5.195206 0.03 
1 1 1 -12 26 22 o 14.20715 3.058356  33.28724       11.78000 10.97208      -47.3  40.35238       13.32406 7.994088       25.21028 15.60045 3.165286 10.01525 4.460715 5.585204       5.469645 0.03 
1 1 1 -12 26 23 f 14.45979 4.966326  46.52078       24.23071 19.11829      136.8  0.000000       0.000000 46.52078       24.23071 ?        ?        14.45979 4.966326 ?              ?        0.06 
1 1 1 -12 26 24 o 6.461399 3.180014  -27.28990      20.19923 9.292809      -28.5  0.000000       0.000000 -27.28990      20.19923 ?        ?        6.461399 3.180014 ?              ?        0.01 
1 1 1 -12 27 1  o 9.566102 3.485574  10.99132       12.08344 32.16113      -115.7 9.480452       25.49820 11.42889       13.72211 11.84274 4.846736 9.963394 3.699949 1.879349       6.097579 0.03 
1 1 1 -12 27 2  o 56.20807 1.544280  444.4165       24.22836 38.73713      90.9   474.2826       41.72419 429.2230       29.75971 57.70842 2.594478 55.12942 1.935123 2.579002       3.236667 0.19 
1 1 1 -12 27 3  f 42.01886 1.494651  248.4006       17.51873 7.489874      -131.8 254.3747       70.02184 248.0017       18.09418 40.18499 6.455309 41.97479 1.545546 -1.789799      6.637750 0.03 
1 1 1 -12 27 4  o 37.10537 1.443566  193.6948       14.93670 27.66318      37.9   178.5287       35.41286 196.9768       16.47380 34.94795 3.682109 37.39292 1.580425 -2.444965      4.006953 0.10 
1 1 1 -12 27 5  f 46.06652 1.357155  298.2129       17.44825 24.32893      -123.2 340.0824       39.34761 287.9645       19.46688 48.69513 2.905367 45.22815 1.542812 3.466984       3.289594 0.11 
1 1 1 -12 27 6  o 13.65092 2.591950  27.36702       9.524088 23.88533      36.2   43.86627       30.25702 25.55246       10.03415 17.05835 5.544115 13.13554 2.818558 3.922808       6.219443 0.03 
1 1 1 -12 27 7  o 41.10017 1.409437  237.6658       16.16059 12.86442      -147.5 261.8226       41.05031 233.2353       17.58021 42.38855 3.497317 40.68464 1.549449 1.703903       3.825182 0.05 
1 1 1 -12 27 8  o 7.480318 2.894431  5.335908       8.607176 20.63961      18.2   38.23259       27.26783 1.695462       9.070930 15.98460 5.267238 6.853265 2.855827 9.131334       5.991622 0.01 
1 1 1 -12 27 9  o 26.76887 1.817432  101.6910       13.51189 25.30552      150.8  112.6926       30.98563 99.10780       15.01466 27.32951 4.191596 26.36791 2.054316 0.9615993      4.667943 0.07 
1 1 1 -12 27 10 o 15.65861 2.130702  35.43267       9.079926 14.38307      55.9   65.52249       25.98594 31.24803       9.690761 20.49490 4.645798 14.60615 2.462178 5.888750       5.257924 0.03 
1 1 1 -12 27 11 o 11.33423 2.695884  19.19063       8.411949 27.23018      -64.8  19.21178       27.45032 19.18844       8.837111 13.10471 5.140826 11.32120 2.807682 1.783510       5.857574 0.04 
1 1 1 -12 27 12 o 38.10902 1.883014  206.6192       19.98689 25.11165      -165.4 237.3782       36.50827 193.4546       23.88403 40.13685 3.284342 36.69030 2.342174 3.446552       4.033941 0.12 
1 1 1 -12 27 13 o 7.559007 2.787219  6.764412       7.762474 14.36520      -36.4  0.000000       0.000000 6.764412       7.762474 ?        ?        7.559007 2.787219 ?              ?        0.01 
1 1 1 -12 27 14 f 10.63644 2.631721  17.06406       7.777524 27.54587      145.6  43.21696       21.39767 13.08292       8.348531 16.34894 4.528903 9.415022 2.893964 6.933922       5.374569 0.04 
1 1 1 -12 27 15 o 9.525361 2.723084  13.66576       7.610013 22.45836      -50.4  -17.79668      18.05058 20.46676       8.392304 7.169214 3.393394 11.61925 2.644784 -4.450032      4.302326 0.03 
1 1 1 -12 27 16 o 19.30326 1.622632  53.47181       8.670145 5.599119      -127.2 69.97214       18.27892 48.68183       9.848521 21.39124 3.152905 18.30158 1.956378 3.089666       3.710556 0.02 
1 1 1 -12 27 17 o 9.215084 1.906080  12.67648       4.745358 21.64328      105.2  16.09889       5.501717 2.732911       9.377848 10.39604 1.966179 6.970942 2.904212 3.425096       3.507179 0.03 
1 1 1 -12 27 18 o 19.52706 2.919902  59.07858       15.44162 4.754266      26.2   0.000000       0.000000 59.07858       15.44162 ?        ?        19.52706 2.919902 ?              ?        0.02 
1 1 1 -12 27 19 o 12.26449 3.747679  25.37836       14.02680 26.54037      -49.5  0.000000       0.000000 25.37836       14.02680 ?        ?        12.26449 3.747679 ?              ?        0.06 
1 1 1 -12 27 20 o 10.90344 2.687244  18.97413       8.132780 17.98792      122.6  19.63192       9.919985 17.62564       14.20335 10.92941 3.103968 10.43288 3.782253 0.4965296      4.892857 0.04 
1 1 1 -12 27 21 o 20.51388 2.039686  63.41335       11.53549 12.81770      -149.0 98.33149       16.13955 26.94680       16.49351 25.33560 2.305295 12.05688 4.098477 13.27872       4.702330 0.05 
1 1 1 -12 27 22 o 10.13717 3.778538  18.06888       14.33674 17.37373      -14.1  0.000000       0.000000 18.06888       14.33674 ?        ?        10.13717 3.778538 ?              ?        0.03 
1 1 1 -12 27 24 o 7.065453 3.439248  -17.62862      21.75002 4.924366      -75.3  0.000000       0.000000 -17.62862      21.75002 ?        ?        7.065453 3.439248 ?              ?        0.01 
1 1 1 -12 28 1  o 13.96552 2.471558  28.59241       9.290773 16.49895      68.1   58.79761       27.20664 24.60505       9.885004 19.34277 4.998605 12.85730 2.828757 6.485466       5.743511 0.02 
1 1 1 -12 28 2  f 17.80840 1.950209  45.39495       9.544744 13.12216      -16.9  114.4877       54.95268 43.24570       9.692060 25.86412 7.292048 17.35750 2.037300 8.506622       7.571298 0.02 
1 1 1 -12 28 3  o 12.89608 4.659672  22.03205       21.53456 19.85908      -100.3 17.50251       28.12080 28.45483       33.48589 13.08618 5.181681 15.03867 5.737102 -1.952488      7.730728 0.03 
1 1 1 -12 28 4  o 22.67501 1.727013  72.98826       10.85862 20.50613      -93.7  85.81046       29.91161 71.04198       11.65363 23.53437 4.713583 22.33476 1.885121 1.199610       5.076568 0.05 
1 1 1 -12 28 5  o 12.55454 2.772949  23.47263       9.466468 18.46263      112.1  -35.50169      30.18169 29.90730       9.969543 8.979178 4.288967 14.25030 2.599797 -5.271126      5.015395 0.03 
1 1 1 -12 28 6  o 24.78174 1.718178  87.15361       11.82261 32.61556      162.7  119.2047       32.51183 82.26951       12.69148 27.99504 4.293490 24.03030 1.905950 3.964735       4.697521 0.09 
1 1 1 -12 28 7  o 19.09535 2.003292  52.29066       10.52873 24.34686      -41.9  79.02421       31.74216 48.98578       11.16057 22.22900 5.203461 18.42263 2.212544 3.806372       5.654322 0.05 
1 1 1 -12 28 8  f 21.48970 2.005083  66.14943       11.89959 46.64943      105.4  67.90965       29.35057 65.80318       13.01744 20.55695 5.127658 21.37625 2.211535 -0.8192978     5.584243 0.12 
1 1 1 -12 28 9  o 19.68213 1.854670  55.42519       10.07858 23.95798      -11.9  58.39923       27.10966 54.94822       10.85674 19.03028 5.025304 19.55495 2.016017 -0.5246716     5.414610 0.06 
1 1 1 -12 28 10 o 30.07916 1.448230  127.9863       12.13490 34.48500      -139.5 160.7793       29.85231 121.4950       13.28175 32.91870 3.289841 29.25537 1.631407 3.663324       3.672131 0.13 
1 1 1 -12 28 11 o 19.42972 1.776929  54.07066       9.539333 7.284297      14.0   88.43913       29.31930 50.00170       10.08823 23.52332 4.626049 18.62561 1.968368 4.897715       5.027405 0.02 
1 1 1 -12 28 12 o 15.47038 1.985571  34.75905       8.384539 9.768355      19.9   11.79061       23.55950 38.09003       8.971944 11.34724 4.653081 16.19265 2.027478 -4.845414      5.075612 0.02 
1 1 1 -12 28 13 o 8.215647 2.679392  9.670540       7.063788 25.07407      144.0  7.713359       20.35533 9.938504       7.531846 10.24818 4.274865 8.358166 2.768852 1.890016       5.093232 0.03 
1 1 1 -12 28 14 o 11.32235 3.033008  19.86956       9.786811 18.15692      -36.6  57.38708       18.45070 5.181070       11.54475 19.09308 3.590566 8.038066 3.271986 11.05501       4.857783 0.03 
1 1 1 -12 28 15 o 17.83558 2.088547  46.73643       10.21052 18.76651      -12.5  0.000000       0.000000 46.73643       10.21052 ?        ?        17.83558 2.088547 ?              ?        0.06 
1 1 1 -12 28 16 o 10.89285 2.340744  18.11354       6.911402 25.35094      158.8  24.61629       12.74741 15.40612       8.225295 12.28956 3.527873 9.939574 2.827615 2.349989       4.521205 0.05 
1 1 1 -12 28 17 o 9.594780 3.071784  14.36266       9.311133 11.34883      -81.8  0.000000       0.000000 14.36266       9.311133 ?        ?        9.594780 3.071784 ?              ?        0.02 
1 1 1 -12 28 18 o 8.697086 3.457299  9.176570       12.56533 1.831559      43.2   0.000000       0.000000 9.176570       12.56533 ?        ?        8.697086 3.457299 ?              ?        0.00 
1 1 1 -12 28 19 o 7.612955 3.281450  3.052508       12.67813 3.642406      54.9   0.000000       0.000000 3.052508       12.67813 ?        ?        7.612955 3.281450 ?              ?        0.00 
1 1 1 -12 28 20 o 10.60013 3.763992  19.79547       13.98636 1.810635      -100.3 0.000000       0.000000 19.79547       13.98636 ?        ?        10.60013 3.763992 ?              ?        0.00 
1 1 1 -12 28 21 o 10.38938 3.082339  18.67476       9.590797 10.40702      97.4   35.00517       13.26249 0.7731878      13.88584 14.00101 3.420217 7.348877 3.289243 6.652133       4.745209 0.02 
1 1 1 -12 28 22 o 9.561325 4.244881  12.97082       22.64433 3.547024      -136.8 0.000000       0.000000 12.97082       22.64433 ?        ?        9.561325 4.244881 ?              ?        0.01 
1 1 1 -12 28 23 o 7.702254 3.700880  -9.273601      23.21687 9.946413      51.8   0.000000       0.000000 -9.273601      23.21687 ?        ?        7.702254 3.700880 ?              ?        0.01 
1 1 1 -12 29 1  o 26.53348 1.568638  99.82368       11.57672 19.59527      -164.9 149.4356       35.99078 94.09827       12.22649 31.20210 4.237991 25.72235 1.711025 5.479750       4.570359 0.06 
1 1 1 -12 29 2  o 29.71419 1.504006  124.9526       12.44542 15.80186      5.5    108.5157       30.41032 128.2594       13.63998 26.52866 4.246078 30.07234 1.629526 -3.543674      4.548025 0.06 
1 1 1 -12 29 3  o 24.56764 1.625359  85.72092       11.09367 15.81670      -80.9  109.8364       29.48486 81.74406       11.97350 26.78642 4.067489 23.94302 1.803162 2.843397       4.449254 0.05 
1 1 1 -12 29 4  o 28.08291 1.586344  111.8386       12.39598 21.01558      155.6  145.1196       32.99343 106.3686       13.37593 30.93274 3.904489 27.33789 1.760611 3.594849       4.283082 0.07 
1 1 1 -12 29 5  f 10.72370 4.343482  10.02275       20.22612 37.15156      75.1   -0.5526730E-01 25.89225 25.80032       32.39680 10.58230 4.624095 14.28048 5.589934 -3.698185      7.254627 0.04 
1 1 1 -12 29 6  o 13.84539 2.686976  28.62445       10.01896 13.63247      -39.7  26.77427       27.11893 28.91690       10.78174 13.88780 5.192744 13.86187 2.878175 0.2592564E-01  5.937043 0.02 
1 1 1 -12 29 7  o 15.90051 2.265166  36.96320       9.778640 6.158341      121.6  8.022734       26.18752 41.65230       10.54111 11.40112 4.808113 16.88696 2.293428 -5.485846      5.327078 0.01 
1 1 1 -12 29 8  o 31.95093 1.468064  144.6910       13.07005 14.98546      -76.2  122.8141       29.61105 149.9845       14.56573 28.26603 3.849476 32.48438 1.609912 -4.218344      4.172563 0.07 
1 1 1 -12 29 9  o 14.39599 2.395505  30.69868       9.296507 7.222076      -56.7  42.33849       23.62240 28.56554       10.11254 16.03633 4.856042 13.76917 2.725203 2.267168       5.568471 0.01 
1 1 1 -12 29 10 o 14.56715 2.447553  31.57457       9.608440 8.040277      -19.9  0.000000       0.000000 31.57457       9.608440 ?        ?        14.56715 2.447553 ?              ?        0.02 
1 1 1 -12 29 11 o 21.84168 1.633124  68.32388       9.893745 19.52552      -150.0 78.60408       26.51820 66.66149       10.66373 21.85708 4.492754 21.51995 1.789792 0.3371334      4.836135 0.06 
1 1 1 -12 29 12 o 21.86889 1.566590  68.50526       9.508374 18.52898      55.2   73.65791       22.24176 67.35300       10.51794 21.45154 3.852664 21.61482 1.756813 -0.1632862     4.234314 0.07 
1 1 1 -12 29 13 o 18.64940 1.728196  50.33721       8.902265 6.741612      -102.3 91.28461       20.79031 41.14396       9.851045 24.32238 3.132081 16.67796 2.165171 7.644421       3.807611 0.02 
1 1 1 -12 29 14 o 11.52181 2.478894  20.39902       7.742900 12.55420      58.2   46.06245       17.46392 14.12000       8.638343 16.64849 3.833760 9.553891 2.945045 7.094596       4.834358 0.02 
1 1 1 -12 29 15 o 35.83673 1.882454  187.3075       18.78183 6.507647      148.9  303.0726       27.62010 87.73254       25.61601 45.27782 2.189872 22.64681 4.203207 22.63101       4.739460 0.04 
1 1 1 -12 29 16 o 23.56746 1.582587  80.48129       10.36016 10.19111      136.5  93.06065       16.70245 72.61490       13.20805 24.75684 2.446720 22.03446 2.173769 2.722383       3.272875 0.05 
1 1 1 -12 29 17 o 5.902933 2.742067  -6.680562      10.87769 22.63312      -31.8  0.000000       0.000000 -6.680562      10.87769 ?        ?        5.902933 2.742067 ?              ?        0.02 
1 1 1 -12 29 18 o 6.730300 3.051606  -2.693854      12.40189 6.159431      92.4   0.000000       0.000000 -2.693854      12.40189 ?        ?        6.730300 3.051606 ?              ?        0.01 
1 1 1 -12 29 19 o 11.10968 3.821131  22.88172       14.34584 15.78523      -148.1 0.000000       0.000000 22.88172       14.34584 ?        ?        11.10968 3.821131 ?              ?        0.04 
1 1 1 -12 29 20 o 15.73991 3.569507  45.21129       15.33460 10.14368      47.7   0.000000       0.000000 45.21129       15.33460 ?        ?        15.73991 3.569507 ?              ?        0.03 
1 1 1 -12 29 21 o 8.571076 3.951463  3.788884       21.96407 5.925107      65.6   0.000000       0.000000 3.788884       21.96407 ?        ?        8.571076 3.951463 ?              ?        0.01 
1 1 1 -12 29 22 o 8.034761 3.774765  -0.4178467     21.59009 13.85582      -104.3 0.000000       0.000000 -0.4178467     21.59009 ?        ?        8.034761 3.774765 ?              ?        0.02 
1 1 1 -12 30 1  o 6.524355 2.615041  3.354269       7.248319 16.13546      107.3  -10.88349      37.07938 3.919951       7.390908 11.32880 5.190141 6.703626 2.655818 4.625172       5.830174 0.01 
1 1 1 -12 30 2  o 26.86086 1.596138  102.7866       11.92445 25.60060      -115.0 105.8558       33.35800 102.3369       12.76810 25.37744 4.882026 26.76130 1.716742 -1.383856      5.175073 0.10 
1 1 1 -12 30 3  f 22.76503 1.800422  74.34540       11.35809 24.23574      108.0  93.00336       31.61335 71.58001       12.17074 23.70089 4.934745 22.27555 1.976072 1.425348       5.315691 0.08 
1 1 1 -12 30 4  o 16.32189 2.296862  39.17410       10.18476 3.469495      49.3   31.41489       27.73234 40.38376       10.94993 14.30374 5.269262 16.52323 2.445715 -2.219489      5.809186 0.01 
1 1 1 -12 30 5  o 9.698633 3.025314  14.01771       9.085059 30.89312      -13.2  18.52237       25.51835 13.36387       9.722067 12.35899 4.922365 9.571829 3.144674 2.787157       5.841118 0.04 
1 1 1 -12 30 6  o 15.66184 4.218218  39.94168       18.86766 27.79408      148.6  42.75863       25.83860 36.72392       27.61576 15.90228 5.119638 14.96458 5.291393 0.9376993      7.362712 0.06 
1 1 1 -12 30 7  o 12.70720 2.705665  24.58541       9.311077 26.08926      -101.2 28.32115       22.79606 23.83737       10.20079 13.43946 4.801819 12.42591 2.977307 1.013545       5.649940 0.05 
1 1 1 -12 30 8  o 19.19492 2.089592  53.81719       11.02553 19.87943      -24.2  0.000000       0.000000 53.81719       11.02553 ?        ?        19.19492 2.089592 ?              ?        0.06 
1 1 1 -12 30 9  o 14.87355 2.281264  32.91739       9.177798 3.175526      -155.8 45.79509       22.12312 30.24041       10.08672 16.34660 4.632995 14.09626 2.658617 2.250345       5.341619 0.01 
1 1 1 -12 30 10 o 13.36090 2.455608  27.03610       8.828854 16.65455      113.1  53.39577       21.72445 21.82117       9.662807 17.69760 4.409800 11.81015 2.939979 5.887454       5.299982 0.04 
1 1 1 -12 30 11 o 11.61885 2.479541  20.69600       7.803774 7.867150      -21.6  14.45276       21.51670 21.64163       8.373939 10.95086 4.463449 11.84180 2.602224 -0.8909388     5.166618 0.02 
1 1 1 -12 30 12 o 13.98254 2.101032  29.17742       7.954285 4.020465      -129.5 34.16489       19.72980 28.20943       8.691981 13.94637 4.472136 13.63148 2.368147 0.3148899      5.060447 0.01 
1 1 1 -12 30 13 o 21.97001 1.593215  69.82464       9.713025 23.75809      9.0    130.2429       21.47645 54.28877       10.89046 29.21988 2.659834 19.13012 2.070559 10.08977       3.370747 0.10 
1 1 1 -12 30 14 o 8.285181 2.725681  10.42154       7.302974 18.13392      -176.7 4.407634       15.44968 12.15192       8.287284 8.464422 3.635106 8.863087 2.902903 -0.3986645     4.651972 0.03 
1 1 1 -12 30 15 o 16.03768 1.841649  38.18027       8.102434 12.67196      -123.4 48.67876       15.34938 34.12494       9.539828 17.10929 3.330917 14.87015 2.376172 2.239138       4.091601 0.04 
1 1 1 -12 30 16 o 18.29411 1.502186  48.82712       7.610388 7.251938      55.2   77.72560       12.97343 33.66530       9.397081 22.70498 2.067804 14.70716 2.367265 7.997822       3.143208 0.03 
1 1 1 -12 30 18 o 8.173656 3.415781  7.963355       13.03151 9.772079      112.8  0.000000       0.000000 7.963355       13.03151 ?        ?        8.173656 3.415781 ?              ?        0.02 
1 1 1 -12 30 19 o 12.39855 3.824038  30.37250       14.56193 4.115659      -95.3  0.000000       0.000000 30.37250       14.56193 ?        ?        12.39855 3.824038 ?              ?        0.01 
1 1 1 -12 30 20 f 9.761390 4.328762  17.41474       23.48134 0.8553312     135.3  0.000000       0.000000 17.41474       23.48134 ?        ?        9.761390 4.328762 ?              ?        0.00 
1 1 1 -12 30 21 o 12.32796 4.816118  42.12843       24.00906 6.656236      -23.0  0.000000       0.000000 42.12843       24.00906 ?        ?        12.32796 4.816118 ?              ?        0.02 
1 1 1 -12 31 1  o 18.30786 2.027798  49.01390       10.19856 20.59684      65.9   41.99474       29.42691 49.97208       10.87239 15.40823 5.460840 18.43755 2.150984 -3.029321      5.869200 0.06 
1 1 1 -12 31 2  o 5.488135 2.600462  -11.24786      10.65451 17.41295      -108.0 -28.39754      25.72132 -7.695728      11.70603 8.090249 3.889393 6.208917 2.870371 1.881332       4.833881 0.01 
1 1 1 -12 31 3  o 15.73583 2.404043  37.05407       10.23439 12.22116      125.5  52.82286       26.96085 34.39927       11.06242 17.14423 5.187067 15.00781 2.739186 2.136424       5.865902 0.03 
1 1 1 -12 31 4  o 19.51005 1.939640  55.46786       10.43293 23.26245      -8.7   92.90788       27.28960 49.05908       11.29060 23.68766 4.281008 18.19930 2.269701 5.488365       4.845469 0.07 
1 1 1 -12 31 5  o 16.08822 2.334902  38.65014       10.18885 22.18533      -75.5  51.71521       24.80622 35.99867       11.17500 17.04844 4.929761 15.35408 2.703750 1.694364       5.622527 0.06 
1 1 1 -12 31 6  o 22.87836 1.834204  75.93198       11.62606 14.23192      -154.7 87.77073       27.23887 73.29485       12.85589 22.76588 4.442004 22.35699 2.082089 0.4088879      4.905761 0.06 
1 1 1 -12 31 7  o 27.18136 1.698042  106.5924       12.83086 13.00709      -20.9  129.4217       30.15063 101.5437       14.17882 28.16479 3.939173 26.40276 1.935568 1.762032       4.389022 0.06 
1 1 1 -12 31 8  o 16.77523 3.909245  47.04618       17.98132 11.06459      141.2  35.04336       24.19456 61.85583       26.87499 14.04325 4.953946 18.29623 5.078308 -4.252982      7.094420 0.03 
1 1 1 -12 31 9  o 6.038508 2.637503  -0.4908252     8.415951 6.400754      95.9   21.44616       19.92044 -5.257015      9.285306 11.70944 4.434841 5.633757 2.587035 6.075684       5.134254 0.01 
1 1 1 -12 31 10 o 6.801185 2.761469  3.929627       8.198625 11.10816      -16.3  -9.265962      20.57035 6.421675       8.939339 8.137948 3.777025 7.531263 2.939749 0.6066852      4.786235 0.01 
1 1 1 -12 31 11 o 5.664513 2.485707  -0.6950665     7.552625 7.942144      145.8  -5.671868      17.90014 0.3828258      8.330458 7.850792 3.600235 6.121788 2.649382 1.729004       4.470002 0.01 
1 1 1 -12 31 12 o 5.046780 2.359109  -6.515304      8.255180 6.617169      -41.0  -12.64999      15.65160 -4.151002      9.716594 6.671213 3.158323 5.859934 2.674104 0.8112788      4.138338 0.01 
1 1 1 -12 31 13 o 10.63161 2.615685  18.09887       7.715447 9.009544      160.3  30.80378       17.45771 15.01500       8.601012 12.88229 4.212917 9.614869 2.934004 3.267416       5.133912 0.02 
1 1 1 -12 31 14 o 10.88228 2.487663  18.90894       7.398149 11.19522      62.3   9.283149       14.81387 22.10740       8.539272 8.828585 3.661776 11.68524 2.673663 -2.856653      4.533991 0.03 
1 1 1 -12 31 15 o 12.90563 2.557788  26.82939       8.896563 14.79103      -99.1  0.000000       0.000000 26.82939       8.896563 ?        ?        12.90563 2.557788 ?              ?        0.04 
1 1 1 -12 31 16 o 6.679728 2.555043  5.856456       6.653110 10.23143      80.7   0.000000       0.000000 5.856456       6.653110 ?        ?        6.679728 2.555043 ?              ?        0.01 
1 1 1 -12 31 17 o 9.579319 3.608875  16.41813       13.15117 5.926028      161.4  0.000000       0.000000 16.41813       13.15117 ?        ?        9.579319 3.608875 ?              ?        0.01 
1 1 1 -12 31 18 o 6.474241 2.998751  -3.494878      12.86721 12.20709      -46.9  0.000000       0.000000 -3.494878      12.86721 ?        ?        6.474241 2.998751 ?              ?        0.02 
1 1 1 -12 31 20 o 10.19257 4.460330  26.23955       24.16823 2.940373      46.8   0.000000       0.000000 26.23955       24.16823 ?        ?        10.19257 4.460330 ?              ?        0.01 
1 1 1 -12 32 1  o 8.649122 3.460512  8.165818       12.66967 12.48185      11.0   -2.824476      23.10640 12.89061       15.15022 9.209882 4.171677 9.857749 3.832980 -0.6478672     5.665212 0.02 
1 1 1 -12 32 2  o 13.35212 2.888388  28.07695       10.46122 9.124975      175.3  0.000000       0.000000 28.07695       10.46122 ?        ?        13.35212 2.888388 ?              ?        0.02 
1 1 1 -12 32 3  o 8.416101 3.019812  9.954717       9.026024 7.649105      -150.0 3.798433       22.03270 11.19626       9.894395 9.655311 4.240984 8.837971 3.162858 0.8173399      5.290522 0.01 
1 1 1 -12 32 4  o 17.88866 2.164278  47.69903       10.59720 2.231433      -138.6 53.18570       23.73459 46.33291       11.84323 17.00140 4.791972 17.45049 2.500501 -0.4490833     5.405137 0.01 
1 1 1 -12 32 5  o 13.40814 2.917967  28.51547       10.61980 16.73498      -99.7  0.000000       0.000000 28.51547       10.61980 ?        ?        13.40814 2.917967 ?              ?        0.04 
1 1 1 -12 32 6  o 15.05231 2.530717  34.86634       10.26560 18.49430      29.4   71.34714       23.79954 26.52765       11.37852 20.11577 4.360688 12.76106 3.198138 7.354711       5.407743 0.05 
1 1 1 -12 32 7  o 6.983716 2.891446  3.626166       9.213893 7.798269      145.3  10.57603       21.51173 2.064698       10.19656 10.17452 4.327189 6.962307 2.970688 3.212212       5.248766 0.01 
1 1 1 -12 32 8  o 8.053346 3.022984  8.731828       9.209437 9.962106      151.7  35.34892       21.05954 2.438112       10.24052 13.70830 4.631411 7.010791 2.983763 6.697512       5.509338 0.01 
1 1 1 -12 32 9  o 9.456506 3.051963  14.32514       9.178534 5.981688      30.9   31.28121       20.25441 9.943258       10.29644 12.92129 4.534747 8.456564 3.191636 4.464723       5.545311 0.01 
1 1 1 -12 32 10 o 10.99004 4.390488  19.82290       20.36316 2.550930      22.2   19.82290       20.36316 0.000000       0.000000 10.99004 4.390488 ?        ?        ?              ?        0.01 
1 1 1 -12 32 11 o 10.99511 2.811860  19.82288       8.670953 6.619087      -140.5 23.52775       19.53239 18.91355       9.676722 11.38895 4.372453 10.62178 3.081257 0.7671728      5.349064 0.02 
1 1 1 -12 32 12 o 9.479071 2.792507  14.80069       7.894728 8.126407      81.8   21.15970       17.53912 13.18493       8.841002 10.83611 4.147592 8.986731 3.000500 1.849376       5.119133 0.02 
1 1 1 -12 32 13 o 11.72895 2.917381  23.23341       9.520529 12.55797      -100.6 0.000000       0.000000 23.23341       9.520529 ?        ?        11.72895 2.917381 ?              ?        0.03 
1 1 1 -12 32 14 o 13.03037 2.514846  27.53050       8.823795 7.548793      150.1  0.000000       0.000000 27.53050       8.823795 ?        ?        13.03037 2.514846 ?              ?        0.02 
1 1 1 -12 32 15 o 7.280086 2.710819  7.871543       7.375445 10.84299      17.0   0.000000       0.000000 7.871543       7.375445 ?        ?        7.280086 2.710819 ?              ?        0.02 
1 1 1 -12 32 16 o 9.323812 3.583126  15.91542       13.12574 6.169323      74.4   0.000000       0.000000 15.91542       13.12574 ?        ?        9.323812 3.583126 ?              ?        0.01 
1 1 1 -12 32 17 o 6.513395 2.994428  -1.828370      12.48965 3.682474      -71.1  0.000000       0.000000 -1.828370      12.48965 ?        ?        6.513395 2.994428 ?              ?        0.00 
1 1 1 -12 32 18 o 7.337821 3.520132  -7.060235      20.81492 7.554469      -82.6  0.000000       0.000000 -7.060235      20.81492 ?        ?        7.337821 3.520132 ?              ?        0.01 
1 1 1 -12 32 19 o 7.116797 3.477258  -12.96127      22.83204 6.484160      66.1   0.000000       0.000000 -12.96127      22.83204 ?        ?        7.116797 3.477258 ?              ?        0.01 
1 1 1 -12 33 1  o 5.515647 2.546896  -5.349423      9.177140 5.239583      -77.0  -12.58697      21.06076 -3.653113      10.19603 7.819771 3.690513 6.065482 2.756778 1.754290       4.606486 0.00 
1 1 1 -12 33 2  o 11.01388 4.313525  19.66941       19.29941 12.36956      128.0  34.89058       22.73615 -19.57463      36.50729 13.40431 4.794793 9.642827 4.635247 3.761478       6.668999 0.02 
1 1 1 -12 33 3  o 11.33911 3.282415  21.56053       10.99203 4.870376      -58.9  0.000000       0.000000 21.56053       10.99203 ?        ?        11.33911 3.282415 ?              ?        0.01 
1 1 1 -12 33 4  o 10.58257 3.160606  18.57279       10.05773 5.483368      -122.0 60.21347       23.79243 9.512575       11.09811 17.59308 4.736190 8.454112 3.282434 9.138967       5.762453 0.01 
1 1 1 -12 33 5  o 21.59250 1.977915  69.60669       11.79981 14.77268      -150.1 65.31242       26.15599 70.70399       13.22172 17.90632 5.024642 21.58398 2.224346 -3.677660      5.494974 0.06 
1 1 1 -12 33 6  o 6.202080 2.738973  -0.5061087     9.306576 17.56114      35.2   46.99821       21.20855 -11.83478      10.35700 15.46086 4.582778 5.190158 2.488054 10.27070       5.214621 0.02 
1 1 1 -12 33 7  o 12.80188 2.889961  26.93219       10.09079 2.402317      104.8  56.14577       21.48474 18.66400       11.42991 17.02950 4.462606 10.45213 3.408277 6.577368       5.615265 0.01 
1 1 1 -12 33 8  o 7.003738 2.923483  4.108054       9.529485 4.536017      -165.0 2.148435       19.42598 4.729064       10.93570 8.579605 3.861186 7.419735 3.116775 1.159870       4.962162 0.01 
1 1 1 -12 33 9  o 4.920959 2.349350  -9.542837      9.031948 2.144695      11.6   -15.19564      18.25662 -7.710965      10.39288 6.883080 3.300593 5.556237 2.613045 1.326844       4.209741 0.00 
1 1 1 -12 33 10 o 4.622198 2.229157  -10.92349      8.607753 7.909894      -136.1 -6.240965      18.12870 -12.28642      9.780578 7.488491 3.499007 4.901903 2.367050 2.586588       4.224450 0.01 
1 1 1 -12 33 11 o 6.040543 2.661656  0.2181689      8.742074 1.774041      83.8   15.44964       17.56790 -4.794797      10.07851 9.731632 4.007258 5.741014 2.657329 3.990618       4.808276 0.00 
1 1 1 -12 33 12 o 9.589094 3.842757  15.91752       15.64904 1.642034      132.5  0.000000       0.000000 15.91752       15.64904 ?        ?        9.589094 3.842757 ?              ?        0.00 
1 1 1 -12 33 13 o 10.31581 3.009268  18.85663       9.206762 6.359035      -82.3  0.000000       0.000000 18.85663       9.206762 ?        ?        10.31581 3.009268 ?              ?        0.02 
1 1 1 -12 33 14 o 3.831510 1.880551  -11.87181      6.910292 10.53121      -15.6  0.000000       0.000000 -11.87181      6.910292 ?        ?        3.831510 1.880551 ?              ?        0.01 
1 1 1 -12 33 15 o 10.93071 2.734261  20.82916       8.328439 8.551634      65.2   0.000000       0.000000 20.82916       8.328439 ?        ?        10.93071 2.734261 ?              ?        0.02 
1 1 1 -12 33 16 o 6.253344 2.914578  -3.492931      12.45176 7.596465      -89.5  0.000000       0.000000 -3.492931      12.45176 ?        ?        6.253344 2.914578 ?              ?        0.01 
1 1 1 -12 33 17 o 9.513513 4.165970  20.89234       21.11489 1.398553      -170.8 0.000000       0.000000 20.89234       21.11489 ?        ?        9.513513 4.165970 ?              ?        0.00 
1 1 1 -12 33 18 o 7.511520 3.602070  -2.469268      21.74829 0.2468589     39.6   0.000000       0.000000 -2.469268      21.74829 ?        ?        7.511520 3.602070 ?              ?        0.00 
1 1 1 -12 34 1  o 6.869383 3.039305  0.3454669      11.51075 3.225129      -38.5  0.000000       0.000000 0.3454669      11.51075 ?        ?        6.869383 3.039305 ?              ?        0.00 
1 1 1 -12 34 2  o 5.923542 2.668986  -2.081266      9.312972 4.983833      -170.9 8.859191       21.21494 -4.692804      10.36507 9.468383 4.160120 5.900733 2.718250 3.567649       4.969455 0.01 
1 1 1 -12 34 3  o 11.99230 5.165546  29.37149       31.37464 6.056951      1.6    0.000000       0.000000 29.37149       31.37464 ?        ?        11.99230 5.165546 ?              ?        0.01 
1 1 1 -12 34 4  o 7.615094 3.077814  6.838642       10.13153 6.082564      105.1  16.47706       22.33579 4.341761       11.36835 10.33545 4.402927 7.406628 3.147695 2.928817       5.412370 0.01 
1 1 1 -12 34 5  o 14.80789 2.734282  35.77529       10.89558 11.85851      -153.5 35.55899       22.45237 35.84192       12.46118 12.83918 4.739187 14.46931 3.170294 -1.630127      5.701811 0.04 
1 1 1 -12 34 6  o 11.95418 3.127090  24.75336       10.56173 4.541578      63.6   49.07980       21.33971 16.86110       12.15486 15.22562 4.616489 9.836549 3.507221 5.389069       5.797635 0.01 
1 1 1 -12 34 7  o 4.756637 2.307842  -13.00894      9.581380 2.213739      -94.4  -19.36456      18.48779 -10.67504      11.20333 6.576551 3.194303 5.466024 2.611488 1.110527       4.125947 0.00 
1 1 1 -12 34 8  o 8.185094 3.085760  10.40112       9.618630 4.911218      100.7  46.59717       20.20713 -0.2026853     10.93717 14.73409 4.497357 6.530643 2.921381 8.203451       5.362899 0.01 
1 1 1 -12 34 9  o 14.05278 2.694932  32.87455       10.19601 10.50462      -37.0  47.53293       20.06988 27.77532       11.83735 14.78171 4.476008 12.32435 3.350495 2.457355       5.591106 0.04 
1 1 1 -12 34 10 o 9.727865 3.374742  17.35836       11.19914 5.290662      -167.2 0.000000       0.000000 17.35836       11.19914 ?        ?        9.727865 3.374742 ?              ?        0.01 
1 1 1 -12 34 11 o 4.831476 2.339681  -11.88546      9.726826 5.335784      10.1   0.000000       0.000000 -11.88546      9.726826 ?        ?        4.831476 2.339681 ?              ?        0.00 
1 1 1 -12 34 12 o 12.02365 3.149785  26.53854       10.70552 4.945415      -140.5 0.000000       0.000000 26.53854       10.70552 ?        ?        12.02365 3.149785 ?              ?        0.02 
1 1 1 -12 34 13 o 10.25069 4.114359  23.45136       17.96887 2.236835      -136.9 0.000000       0.000000 23.45136       17.96887 ?        ?        10.25069 4.114359 ?              ?        0.01 
1 1 1 -12 34 14 o 8.081488 3.225497  11.16804       10.98003 9.366291      29.3   0.000000       0.000000 11.16804       10.98003 ?        ?        8.081488 3.225497 ?              ?        0.02 
1 1 1 -12 34 15 o 6.377512 2.993685  -3.596670      13.53063 10.11119      -144.8 0.000000       0.000000 -3.596670      13.53063 ?        ?        6.377512 2.993685 ?              ?        0.01 
1 1 1 -12 34 16 o 12.75660 4.929928  52.88015       24.94703 0.9650525     -0.3   0.000000       0.000000 52.88015       24.94703 ?        ?        12.75660 4.929928 ?              ?        0.00 
1 1 1 -12 35 1  o 10.58291 3.214845  19.87354       10.34200 13.21588      -155.2 11.84981       22.52853 22.01593       11.64109 9.589203 4.246853 10.99059 3.423967 -1.401383      5.455209 0.03 
1 1 1 -12 35 2  o 7.610170 3.068411  7.458985       10.04286 8.485750      43.6   -1.715311      21.42465 10.04252       11.36933 8.245132 3.836254 8.286262 3.290376 -0.4112911E-01 5.054050 0.01 
1 1 1 -12 35 3  o 24.57805 2.068378  93.01940       14.07160 7.084896      -20.9  86.01379       26.78497 95.69001       16.53763 19.79142 4.876197 24.48564 2.450294 -4.694216      5.457219 0.04 
1 1 1 -12 35 4  o 10.11031 3.269074  18.41937       10.52777 1.063936      170.4  37.90794       22.19540 12.76200       11.95861 12.72601 4.709367 8.815447 3.411536 3.910567       5.815215 0.00 
1 1 1 -12 35 5  o 8.312178 3.847056  0.9812142      21.11559 11.30057      121.0  0.9812142      21.11559 0.000000       0.000000 8.312178 3.847056 ?        ?        ?              ?        0.02 
1 1 1 -12 35 6  o 8.347276 3.157104  11.37786       10.08718 7.974729      -89.5  2.354685       21.28904 13.99007       11.45461 8.396310 3.877804 8.975000 3.370877 -0.5786905     5.138110 0.01 
1 1 1 -12 35 7  o 8.577998 3.178270  12.54490       10.11485 3.260212      -91.5  21.67532       19.97825 9.397762       11.72925 10.27329 4.255933 8.060519 3.291654 2.212769       5.380331 0.01 
1 1 1 -12 35 8  o 8.147703 3.247417  10.43217       11.11444 4.788222      32.5   0.000000       0.000000 10.43217       11.11444 ?        ?        8.147703 3.247417 ?              ?        0.01 
1 1 1 -12 35 9  o 7.609437 3.173167  7.717739       11.21039 1.685497      -163.4 0.000000       0.000000 7.717739       11.21039 ?        ?        7.609437 3.173167 ?              ?        0.00 
1 1 1 -12 35 10 o 14.99409 3.002377  40.27383       12.13854 5.750509      -92.1  0.000000       0.000000 40.27383       12.13854 ?        ?        14.99409 3.002377 ?              ?        0.02 
1 1 1 -12 35 11 o 9.510788 3.329672  17.72281       10.91551 9.712414      75.6   0.000000       0.000000 17.72281       10.91551 ?        ?        9.510788 3.329672 ?              ?        0.02 
1 1 1 -12 35 12 o 6.939321 2.965382  5.507658       10.18782 3.625021      -123.8 0.000000       0.000000 5.507658       10.18782 ?        ?        6.939321 2.965382 ?              ?        0.01 
1 1 1 -12 35 13 o 7.439289 3.271899  6.619267       13.15333 3.274749      134.7  0.000000       0.000000 6.619267       13.15333 ?        ?        7.439289 3.271899 ?              ?        0.01 
1 1 1 -12 36 1  o 6.444637 2.849556  1.276519       10.10270 6.228850      -47.7  -6.067181      21.93192 3.254463       11.38220 7.779610 3.699142 7.004517 3.063189 0.7750931      4.802788 0.01 
1 1 1 -12 36 2  o 6.785988 2.957442  3.019313       10.53141 6.751512      41.3   -1.275884      21.74625 4.335330       12.03715 8.060785 3.787431 7.259653 3.162869 0.8011327      4.934407 0.01 
1 1 1 -12 36 3  o 8.497242 3.266824  12.31689       10.91378 6.762691      155.3  -0.9903808     21.91953 16.70326       12.58460 8.060687 3.792107 9.419840 3.534227 -1.359153      5.183708 0.01 
1 1 1 -12 36 4  o 6.943955 2.956166  4.809062       10.05698 3.372585      -73.0  14.91491       21.41178 1.948512       11.39177 9.333412 4.136569 6.759933 3.005425 2.573480       5.113099 0.00 
1 1 1 -12 36 5  o 8.049085 3.126248  10.69549       10.06975 5.054445      44.3   -15.56422      21.27273 18.27883       11.43164 6.981006 3.398853 9.733018 3.407482 -2.752012      4.812809 0.01 
1 1 1 -12 36 6  o 9.736343 3.446675  18.58624       11.71980 6.826281      -179.9 0.000000       0.000000 18.58624       11.71980 ?        ?        9.736343 3.446675 ?              ?        0.02 
1 1 1 -12 36 7  o 8.277701 3.916297  2.303123       23.99068 2.557722      -44.6  0.000000       0.000000 2.303123       23.99068 ?        ?        8.277701 3.916297 ?              ?        0.00 
1 1 1 -12 36 8  o 6.105914 2.809823  -1.823827      11.03443 5.802253      -26.8  0.000000       0.000000 -1.823827      11.03443 ?        ?        6.105914 2.809823 ?              ?        0.01 
1 1 1 -12 36 9  o 7.872646 3.234780  10.09823       11.41545 5.333269      -139.5 0.000000       0.000000 10.09823       11.41545 ?        ?        7.872646 3.234780 ?              ?        0.01 
1 1 1 -11 0  1  o 531.4436 7.842122  39513.95       1163.827 211.1037      0.0    39513.95       1163.827 39513.95       1163.827 531.4436 7.842122 531.4436 7.842122 0.000000       0.000000 0.87 
1 1 1 -11 0  3  o 551.2243 8.137053  42513.87       1252.544 52.73688      180.0  42513.87       1252.544 42513.87       1252.544 551.2243 8.137053 551.2243 8.137053 0.000000       0.000000 0.33 
1 1 1 -11 0  4  o 505.0035 10.56502  35730.86       1489.177 4.407385      180.0  35730.86       1489.177 35730.86       1489.177 505.0035 10.56502 505.0035 10.56502 0.000000       0.000000 0.03 
1 1 1 -11 0  5  f 186.2254 3.022451  4849.101       157.1633 47.48125      180.0  4849.101       157.1633 4849.101       157.1633 186.2254 3.022451 186.2254 3.022451 0.000000       0.000000 0.12 
1 1 1 -11 0  6  o 591.3188 8.696630  48934.46       1436.058 248.1036      0.0    48934.46       1436.058 48934.46       1436.058 591.3188 8.696630 591.3188 8.696630 0.000000       0.000000 0.96 
1 1 1 -11 0  7  o 57.08508 1.657469  456.3956       26.38453 102.0365      0.0    456.3956       26.38453 456.3956       26.38453 57.08508 1.657469 57.08508 1.657469 0.000000       0.000000 0.08 
1 1 1 -11 0  8  o 307.2198 4.658116  13198.98       399.6181 108.0548      180.0  13198.98       399.6181 13198.98       399.6181 307.2198 4.658116 307.2198 4.658116 0.000000       0.000000 0.43 
1 1 1 -11 0  9  o 39.80344 2.434768  223.8192       26.84174 277.4389      180.0  223.8192       26.84174 223.8192       26.84174 39.80344 2.434768 39.80344 2.434768 0.000000       0.000000 0.16 
1 1 1 -11 0  10 o 47.72864 1.704421  319.4627       22.66246 1.495767      180.0  319.4627       22.66246 319.4627       22.66246 47.72864 1.704421 47.72864 1.704421 0.000000       0.000000 0.00 
1 1 1 -11 0  11 o 167.3691 2.785659  3917.122       130.1796 21.98977      180.0  3917.122       130.1796 3917.122       130.1796 167.3691 2.785659 167.3691 2.785659 0.000000       0.000000 0.06 
1 1 1 -11 0  12 o 263.2455 4.053311  9691.583       297.9542 36.57528      180.0  9691.583       297.9542 9691.583       297.9542 263.2455 4.053311 263.2455 4.053311 0.000000       0.000000 0.17 
1 1 1 -11 0  13 o 150.3273 2.102922  3159.157       88.28364 131.3127      0.0    3159.157       88.28364 3159.157       88.28364 150.3273 2.102922 150.3273 2.102922 0.000000       0.000000 0.36 
1 1 1 -11 0  14 f 142.9637 2.031212  2857.384       81.09504 117.3321      180.0  2857.384       81.09504 2857.384       81.09504 142.9637 2.031212 142.9637 2.031212 0.000000       0.000000 0.34 
1 1 1 -11 0  15 o 167.2268 2.783346  3911.452       129.9609 87.47084      0.0    3911.452       129.9609 3911.452       129.9609 167.2268 2.783346 167.2268 2.783346 0.000000       0.000000 0.35 
1 1 1 -11 0  16 o 56.24681 1.452590  442.9060       22.79274 62.60855      180.0  442.9060       22.79274 442.9060       22.79274 56.24681 1.452590 56.24681 1.452590 0.000000       0.000000 0.10 
1 1 1 -11 0  17 f 135.1076 2.390754  2553.866       90.18177 36.56928      0.0    2553.866       90.18177 2553.866       90.18177 135.1076 2.390754 135.1076 2.390754 0.000000       0.000000 0.15 
1 1 1 -11 0  18 o 168.4616 2.806341  3971.930       132.0020 51.82154      0.0    3971.930       132.0020 3971.930       132.0020 168.4616 2.806341 168.4616 2.806341 0.000000       0.000000 0.32 
1 1 1 -11 0  19 o 138.0201 3.845217  2673.608       148.0169 34.36252      0.0    2673.608       148.0169 2673.608       148.0169 138.0201 3.845217 138.0201 3.845217 0.000000       0.000000 0.19 
1 1 1 -11 0  20 o 140.2694 2.469292  2754.180       96.70359 132.0071      180.0  2754.180       96.70359 2754.180       96.70359 140.2694 2.469292 140.2694 2.469292 0.000000       0.000000 0.63 
1 1 1 -11 0  21 o 86.49727 1.915995  1047.501       46.25154 12.32768      180.0  1047.501       46.25154 1047.501       46.25154 86.49727 1.915995 86.49727 1.915995 0.000000       0.000000 0.05 
1 1 1 -11 0  22 o 40.19884 1.798661  227.2654       20.10871 39.14647      0.0    227.2654       20.10871 227.2654       20.10871 40.19884 1.798661 40.19884 1.798661 0.000000       0.000000 0.07 
1 1 1 -11 0  23 o 27.57969 2.135877  108.2884       16.22486 48.56828      0.0    108.2884       16.22486 108.2884       16.22486 27.57969 2.135877 27.57969 2.135877 0.000000       0.000000 0.06 
1 1 1 -11 0  24 o 25.08329 1.657674  89.11708       11.49891 122.1062      180.0  89.11708       11.49891 89.11708       11.49891 25.08329 1.657674 25.08329 1.657674 0.000000       0.000000 0.13 
1 1 1 -11 0  25 o 5.998123 3.850221  0.4696420      14.66830 51.10263      0.0    0.4696420      14.66830 0.4696420      14.66830 5.998123 3.850221 5.998123 3.850221 0.000000       0.000000 0.01 
1 1 1 -11 0  26 o 53.60131 2.954572  406.7704       43.93722 25.53709      0.0    406.7704       43.93722 406.7704       43.93722 53.60131 2.954572 53.60131 2.954572 0.000000       0.000000 0.07 
1 1 1 -11 0  27 o 10.43135 3.090990  18.77781       7.834755 32.54048      180.0  18.77781       7.834755 18.77781       7.834755 10.43135 3.090990 10.43135 3.090990 0.000000       0.000000 0.02 
1 1 1 -11 0  28 o 5.684834 3.119788  6.352203       7.124638 75.63035      0.0    6.352203       7.124638 6.352203       7.124638 5.684834 3.119788 5.684834 3.119788 0.000000       0.000000 0.03 
1 1 1 -11 0  29 o 49.96093 1.846858  351.7260       25.69946 49.98394      180.0  351.7260       25.69946 351.7260       25.69946 49.96093 1.846858 49.96093 1.846858 0.000000       0.000000 0.19 
1 1 1 -11 0  30 o 21.68715 1.913267  67.64394       11.37593 37.78999      0.0    67.64394       11.37593 67.64394       11.37593 21.68715 1.913267 21.68715 1.913267 0.000000       0.000000 0.07 
1 1 1 -11 0  31 o 11.11066 2.912686  20.69741       7.811754 10.04643      0.0    20.69741       7.811754 20.69741       7.811754 11.11066 2.912686 11.11066 2.912686 0.000000       0.000000 0.01 
1 1 1 -11 0  32 o 41.72636 1.849498  247.5196       21.46464 18.88703      180.0  247.5196       21.46464 247.5196       21.46464 41.72636 1.849498 41.72636 1.849498 0.000000       0.000000 0.08 
1 1 1 -11 0  33 o 32.26138 2.835166  153.8955       25.08067 5.058010      180.0  153.8955       25.08067 153.8955       25.08067 32.26138 2.835166 32.26138 2.835166 0.000000       0.000000 0.02 
1 1 1 -11 0  34 o 13.91141 2.721258  30.89378       9.419672 3.578876      0.0    30.89378       9.419672 30.89378       9.419672 13.91141 2.721258 13.91141 2.721258 0.000000       0.000000 0.01 
1 1 1 -11 0  35 o 6.957580 4.333264  8.036909       17.05522 7.529055      180.0  8.036909       17.05522 8.036909       17.05522 6.957580 4.333264 6.957580 4.333264 0.000000       0.000000 0.01 
1 1 1 -11 0  36 o 22.62869 2.888448  79.92389       17.44890 11.01616      0.0    79.92389       17.44890 79.92389       17.44890 22.62869 2.888448 22.62869 2.888448 0.000000       0.000000 0.03 
1 1 1 -11 0  37 o 4.993334 3.278898  0.4740050      11.50726 6.079266      180.0  0.4740050      11.50726 0.4740050      11.50726 4.993334 3.278898 4.993334 3.278898 0.000000       0.000000 0.00 
1 1 1 -11 1  1  o 222.1816 3.507489  6898.373       217.7285 97.01370      -105.0 6898.373       217.7285 0.000000       0.000000 222.1816 3.507489 ?        ?        ?              ?        0.25 
1 1 1 -11 1  2  o 277.4095 3.473387  10754.02       269.2064 67.40144      173.2  10811.35       331.4392 10642.87       461.4984 278.1240 4.265349 275.8798 5.987415 2.244171       7.351350 0.22 
1 1 1 -11 1  3  o 249.1725 2.731360  8675.086       190.1472 78.83327      -76.2  8599.365       266.7578 8753.299       271.1125 248.0566 3.849067 250.2661 3.877366 -2.209518      5.463450 0.24 
1 1 1 -11 1  4  o 242.2869 2.661788  8202.207       180.1832 125.1065      167.1  8319.699       258.5544 8091.271       251.2380 243.9900 3.792881 240.6186 3.737191 3.371368       5.324710 0.35 
1 1 1 -11 1  5  o 376.3847 4.590616  19802.51       482.7405 206.2009      166.0  19880.19       839.8580 19764.18       589.9294 376.8811 7.976102 375.9611 5.616248 0.9199829      9.755022 0.70 
1 1 1 -11 1  6  f 606.7520 6.299863  51492.09       1067.956 212.5383      20.8   52015.81       1527.005 50990.66       1494.165 609.4434 8.968012 603.4255 8.862662 6.017883       12.60841 0.84 
1 1 1 -11 1  7  o 203.9953 2.652229  5814.619       151.1618 137.4753      40.9   5880.028       264.5883 5782.925       184.1787 205.0917 4.617552 203.4271 3.240558 1.664551       5.641188 0.36 
1 1 1 -11 1  8  o 186.7384 2.137928  4872.108       111.5418 122.2581      -142.1 4913.651       158.9699 4831.823       156.5458 187.5179 3.034321 185.9503 3.013240 1.567551       4.276297 0.30 
1 1 1 -11 1  9  o 188.0268 2.151029  4939.635       112.9996 35.49709      139.0  4984.369       161.1262 4896.338       158.5169 188.8599 3.053623 187.1852 3.031051 1.674698       4.302544 0.10 
1 1 1 -11 1  10 o 225.1377 2.883693  7083.083       181.3877 70.16348      15.1   7021.325       220.3188 7213.013       319.5632 224.1357 3.518275 227.1154 5.036158 -2.979675      6.143382 0.24 
1 1 1 -11 1  11 o 256.5157 2.796558  9195.200       200.4235 119.8069      77.3   9366.195       288.5474 9035.793       278.5976 258.8427 3.989977 254.2393 3.922147 4.603409       5.594923 0.44 
1 1 1 -11 1  12 o 136.9511 1.710505  2620.464       65.44868 56.69997      -98.8  2686.592       94.36124 2559.159       90.85511 138.6575 2.435787 135.3297 2.402954 3.327866       3.421586 0.14 
1 1 1 -11 1  13 o 184.0204 1.895172  4731.636       97.43732 56.25113      -70.0  4612.151       150.7192 4817.430       127.7148 181.6520 2.969735 185.6667 2.462048 -4.014709      3.857590 0.19 
1 1 1 -11 1  14 o 301.6693 2.899741  12721.71       244.3999 48.86259      71.4   12629.10       313.4665 12865.27       390.2951 300.5004 3.733664 303.2057 4.607283 -2.705261      5.930203 0.31 
1 1 1 -11 1  15 o 144.5079 1.778251  2918.213       71.79523 49.88897      7.4    2693.908       94.55796 3223.547       110.3230 138.8217 2.437979 151.8494 2.600410 -13.02776      3.564530 0.18 
1 1 1 -11 1  16 o 125.8469 1.611177  2213.268       56.64956 68.26867      11.4   2216.404       80.13767 2210.136       80.09151 125.9116 2.278034 125.7333 2.279949 0.1782379      3.222981 0.24 
1 1 1 -11 1  17 o 105.3524 1.352151  1551.072       39.79976 91.55443      -127.2 1510.078       50.47560 1618.447       64.71072 103.9383 1.738181 107.5855 2.152840 -3.647202      2.766946 0.28 
1 1 1 -11 1  18 o 185.5854 2.182657  4817.562       113.1723 27.49278      150.7  4869.786       234.5631 4801.716       129.2059 186.1977 4.508941 185.2432 2.496488 0.9545441      5.153931 0.19 
1 1 1 -11 1  19 o 169.4501 1.804649  4015.314       85.43687 42.56340      -127.0 4064.331       134.5596 3982.205       110.5887 170.3515 2.827209 168.6890 2.346459 1.662506       3.674096 0.28 
1 1 1 -11 1  20 o 49.48991 1.197462  342.3281       16.55729 38.03180      104.2  327.0457       22.87261 359.1528       23.99908 48.33015 1.696527 50.64965 1.698329 -2.319496      2.400527 0.08 
1 1 1 -11 1  21 o 50.29568 1.405813  353.9474       19.73526 54.58603      -78.3  354.0729       23.92365 353.6801       34.91482 50.28562 1.705304 50.19004 2.497746 0.9558487E-01  3.024367 0.12 
1 1 1 -11 1  22 o 63.05407 1.254818  555.8206       22.10573 60.32719      80.9   551.0950       30.95667 560.7375       31.57701 62.73740 1.767869 63.28268 1.787766 -0.5452843     2.514253 0.16 
1 1 1 -11 1  23 o 57.03675 1.105172  454.7650       17.61147 14.91596      117.6  453.7450       22.28004 456.4638       28.75275 56.96098 1.399998 57.08230 1.805151 -0.1213188     2.284418 0.04 
1 1 1 -11 1  24 o 36.31146 1.405121  184.7083       14.22813 27.30730      -114.6 198.2995       20.05776 170.9427       20.18608 37.58200 1.916585 34.86935 2.081510 2.712658       2.829484 0.04 
1 1 1 -11 1  25 o 117.2451 1.297946  1922.964       42.51696 29.53678      14.6   1944.283       60.50345 1902.166       59.75958 117.8114 1.838155 116.5288 1.835538 1.282539       2.597694 0.15 
1 1 1 -11 1  26 o 53.67332 1.190355  403.0232       17.85032 7.568504      -116.9 409.3220       29.85097 399.5172       22.27086 53.98561 1.982475 53.39625 1.494317 0.5893593      2.482577 0.02 
1 1 1 -11 1  27 o 47.84993 1.149189  320.4301       15.36327 46.92452      -129.2 329.4581       23.62046 313.8103       20.22620 48.43037 1.748530 47.29507 1.532716 1.135307       2.325204 0.12 
1 1 1 -11 1  28 o 58.97767 1.148075  487.1866       18.91772 47.87156      31.4   504.1961       25.31337 465.6679       28.47165 59.92174 1.513221 57.52929 1.773502 2.392448       2.331340 0.18 
1 1 1 -11 1  29 o 23.49749 1.268417  77.69149       8.296242 19.66363      136.0  73.17115       11.56840 82.47800       11.90411 22.70957 1.839002 24.13072 1.778186 -1.421143      2.558099 0.03 
1 1 1 -11 1  30 o 28.01434 1.242859  110.4627       9.703552 20.68235      19.6   104.0659       13.45826 117.3886       14.00378 27.07948 1.788864 28.77683 1.750046 -1.697353      2.502538 0.05 
1 1 1 -11 1  31 o 31.01218 1.184194  135.4958       10.24159 12.52785      143.9  127.8472       14.30470 143.5399       14.66978 29.98358 1.714744 31.79404 1.657176 -1.810461      2.384655 0.04 
1 1 1 -11 1  32 o 6.899937 2.459709  6.101229       5.978211 20.92422      -137.0 6.276835       6.299372 4.509578       18.96491 7.028771 2.522692 9.580670 4.068353 -2.551899      4.787011 0.01 
1 1 1 -11 1  33 o 30.56526 2.015512  135.9046       17.11566 3.859756      34.8   136.1389       24.01312 135.6627       24.40197 29.96769 2.904406 29.86782 2.963254 0.9987640E-01  4.149271 0.01 
1 1 1 -11 1  34 o 7.735297 2.367054  9.035092       5.593072 12.19149      54.9   10.57904       7.847732 7.441318       7.973361 8.420552 2.827165 7.577843 2.819165 0.8427095      3.992562 0.01 
1 1 1 -11 1  35 o 23.66931 1.698542  82.03230       11.15773 10.98830      -9.1   110.3627       19.59674 68.44276       13.57249 26.61842 2.671122 21.18595 2.331478 5.432474       3.545516 0.03 
1 1 1 -11 1  36 o 12.59902 2.515344  25.35468       8.543858 7.662735      159.4  31.33848       12.29237 19.76218       11.88367 13.47798 3.292936 10.63379 3.475773 2.844184       4.787946 0.01 
1 1 1 -11 1  37 o 12.64539 2.686148  26.40306       9.196906 12.72912      -101.8 17.59108       12.79740 35.81511       13.22596 9.940211 3.592037 14.16822 3.387194 -4.228006      4.937187 0.02 
1 1 1 -11 2  1  o 503.5790 6.073205  35462.57       854.4692 129.1965      -131.5 35539.55       1048.916 35310.72       1473.240 503.9924 7.449134 501.9774 10.50458 2.015015       12.87772 0.61 
1 1 1 -11 2  2  o 106.2365 1.476402  1576.723       43.82169 29.60263      -82.8  1584.851       62.27960 1568.754       61.67133 106.5066 2.092948 105.9644 2.083111 0.5421982      2.952928 0.04 
1 1 1 -11 2  3  o 135.4506 1.697605  2563.178       64.24340 200.9458      134.7  2584.365       91.66794 2542.727       90.06115 136.0035 2.412440 134.9036 2.389478 1.099854       3.395508 0.32 
1 1 1 -11 2  4  o 418.0088 4.392320  24423.01       512.9679 79.68247      27.3   24598.11       731.2088 24253.32       719.8177 419.3829 6.240507 416.4374 6.186742 2.945526       8.787475 0.39 
1 1 1 -11 2  5  o 91.40226 1.908129  1167.193       48.72766 90.22325      -24.6  0.000000       0.000000 1167.193       48.72766 ?        ?        91.40226 1.908129 ?              ?        0.11 
1 1 1 -11 2  6  o 564.3635 8.303298  44590.64       1309.243 171.4320      -80.6  0.000000       0.000000 44590.64       1309.243 ?        ?        564.3635 8.303298 ?              ?        0.77 
1 1 1 -11 2  7  o 86.01433 1.320303  1033.588       31.72892 47.51692      125.5  1043.029       45.25679 1024.463       44.49583 86.40372 1.874738 85.63135 1.859841 0.7723694      2.640767 0.06 
1 1 1 -11 2  8  o 418.4902 4.395220  24481.94       513.8978 53.61417      72.6   24528.54       728.0577 24435.67       725.4717 418.7458 6.223067 417.9532 6.212723 0.7926331      8.793434 0.30 
1 1 1 -11 2  9  o 149.8271 1.813133  3136.283       75.89810 111.3233      32.8   3190.190       108.7650 3085.118       105.9621 151.0997 2.576408 148.5909 2.552393 2.508804       3.626649 0.24 
1 1 1 -11 2  10 o 397.5152 4.185505  22090.23       464.8496 75.75545      -49.2  22232.19       661.8669 21952.05       653.0157 398.6450 5.942559 396.1295 5.900321 2.515472       8.374234 0.42 
1 1 1 -11 2  11 o 294.3597 3.656142  12111.67       300.6854 39.07368      -70.7  12111.78       368.4962 12111.44       520.1442 294.3158 4.481349 294.1770 6.328550 0.1387939      7.754549 0.20 
1 1 1 -11 2  12 o 338.4713 4.156796  16018.61       393.0894 114.9789      161.1  15871.81       476.8203 16330.02       694.4905 336.8416 5.066618 341.4207 7.280575 -4.579071      8.870028 0.58 
1 1 1 -11 2  13 o 139.8749 1.547321  2733.557       60.46874 54.07314      -94.3  2785.154       97.32673 2701.118       77.17027 141.1717 2.467593 139.0354 1.986615 2.136337       3.167910 0.14 
1 1 1 -11 2  14 o 237.6573 2.137398  7893.211       141.9212 65.92905      6.0    7979.817       202.9122 7810.270       198.5720 238.9096 3.039931 236.3599 3.007000 2.549667       4.275889 0.33 
1 1 1 -11 2  15 o 133.2217 1.671815  2480.104       62.22628 71.54636      91.8   2435.827       86.71266 2527.113       89.34907 132.0064 2.351130 134.4563 2.378473 -2.449814      3.344390 0.23 
1 1 1 -11 2  16 o 211.9122 1.946892  6276.932       115.2680 62.98063      -101.3 6364.374       165.2994 6194.165       160.8199 213.3187 2.773521 210.4503 2.735139 2.868393       3.895306 0.36 
1 1 1 -11 2  17 o 129.5979 1.929897  2348.094       69.87840 54.30354      -42.3  0.000000       0.000000 2348.094       69.87840 ?        ?        129.5979 1.929897 ?              ?        0.21 
1 1 1 -11 2  18 o 126.3538 1.370853  2231.427       48.39384 50.14870      155.6  2248.445       69.19695 2215.135       67.70585 126.8008 1.953233 125.8599 1.925430 0.9408798      2.742700 0.24 
1 1 1 -11 2  19 o 74.00178 1.189622  765.3588       24.59585 14.54538      151.2  766.9338       36.71172 764.0761       33.13082 74.05701 1.774303 73.92583 1.604077 0.1311874      2.391906 0.04 
1 1 1 -11 2  20 o 19.44979 1.542737  53.22422       8.314719 22.94078      43.4   54.43752       11.38455 51.83716       12.17253 19.61163 2.110944 19.10367 2.328685 0.5079575      3.143065 0.02 
1 1 1 -11 2  21 o 35.31593 1.253742  174.5645       12.35094 43.20402      11.1   174.2770       17.15772 174.8737       17.79335 35.25490 1.747369 35.31059 1.809642 -0.5569458E-01 2.515572 0.07 
1 1 1 -11 2  22 o 105.8706 1.698121  1567.968       50.22902 51.98943      -139.9 1567.968       50.22902 0.000000       0.000000 105.8706 1.698121 ?        ?        ?              ?        0.22 
1 1 1 -11 2  23 o 100.8966 1.299974  1423.471       36.64560 37.02445      -49.7  1400.538       46.35400 1461.691       59.84080 100.0506 1.658276 102.1641 2.096469 -2.113495      2.673024 0.15 
1 1 1 -11 2  24 o 56.14889 1.311844  440.9277       20.57947 70.44027      68.6   433.6449       28.35432 449.0349       29.91597 55.62317 1.827016 56.59564 1.894619 -0.9724731     2.632028 0.17 
1 1 1 -11 2  25 o 54.45545 1.161474  414.7148       17.67103 76.39432      -129.0 419.7071       22.06269 405.7810       29.51387 54.74663 1.443675 53.77388 1.967782 0.9727478      2.440566 0.18 
1 1 1 -11 2  26 o 24.54280 1.613516  84.73530       11.00253 40.72258      -2.8   87.82008       13.40479 78.36635       19.26116 24.94981 1.938205 23.38633 3.018185 1.563477       3.586931 0.05 
1 1 1 -11 2  27 o 24.74754 1.531949  86.16212       10.54029 60.91389      101.5  54.17201       18.65204 101.1706       12.77578 19.22041 3.605801 26.80197 1.715122 -7.581566      3.992924 0.08 
1 1 1 -11 2  28 o 16.17782 1.505907  37.04288       6.728415 43.57957      -93.1  36.84762       9.492845 37.24002       9.538148 16.02187 2.176925 16.10885 2.174785 -0.8697319E-01 3.077124 0.05 
1 1 1 -11 2  29 o 33.03867 1.163092  153.2438       10.71938 35.38185      69.9   145.2173       15.03074 161.5513       15.29161 32.07291 1.683271 33.84552 1.621835 -1.772617      2.337466 0.09 
1 1 1 -11 2  30 o 33.27505 1.237265  155.7613       11.48247 17.66338      -114.6 136.5083       16.42217 174.1772       16.06119 30.99634 1.905520 35.09863 1.642415 -4.102283      2.515657 0.05 
1 1 1 -11 2  31 o 29.61284 1.525052  124.2763       12.57507 9.373727      -89.1  137.1480       14.39719 82.86114       25.82501 31.07073 1.664576 23.08667 4.156605 7.984060       4.477519 0.03 
1 1 1 -11 2  32 o 34.62968 1.523911  170.6068       14.70801 18.06379      -13.0  114.7013       23.38773 207.1814       18.91695 27.59784 3.085976 38.04278 1.784762 -10.44495      3.564915 0.07 
1 1 1 -11 2  33 o 14.58889 2.159275  31.59492       8.535756 21.46760      138.2  44.43537       9.564798 -18.63234      18.91714 17.41076 2.002723 7.204920 3.428615 10.20584       3.970680 0.04 
1 1 1 -11 2  34 f 19.74624 1.587952  56.47611       8.686765 9.764876      177.7  59.77423       13.78621 54.30441       11.18694 19.78756 2.553129 19.09287 2.133579 0.6946888      3.327255 0.02 
1 1 1 -11 2  35 o 9.728102 2.630664  15.11997       7.320431 14.73053      38.9   19.20627       10.78661 11.63093       9.967182 10.71971 3.288495 8.787290 3.170766 1.932419       4.568146 0.02 
1 1 1 -11 2  36 o 9.336061 2.855370  14.36099       8.140173 13.56512      -113.4 11.27962       11.87785 17.08989       11.17789 8.758709 3.397146 10.00211 3.374190 -1.243405      4.788085 0.02 
1 1 1 -11 2  37 o 11.65303 4.170015  27.26239       17.19877 6.015896      1.8    27.26239       17.19877 0.000000       0.000000 11.65303 4.170015 ?        ?        ?              ?        0.01 
1 1 1 -11 3  1  o 372.3101 4.549292  19375.42       473.2160 183.5143      20.1   19287.86       576.8765 19555.53       827.4120 371.4131 5.559233 373.8089 7.922483 -2.395844      9.678369 0.63 
1 1 1 -11 3  2  o 148.8444 2.567173  3095.487       106.7575 124.4474      -109.4 0.000000       0.000000 3095.487       106.7575 ?        ?        148.8444 2.567173 ?              ?        0.22 
1 1 1 -11 3  3  o 121.3064 1.586033  2055.797       53.75348 95.07893      124.7  2061.000       76.44161 2050.709       75.60311 121.4552 2.252698 121.1517 2.233568 0.3034439      3.172298 0.14 
1 1 1 -11 3  4  o 341.1366 3.626954  16263.34       345.6855 205.7899      -110.4 16581.63       498.8782 15969.35       479.4468 344.3874 5.184854 337.9749 5.077444 6.412476       7.256938 0.66 
1 1 1 -11 3  5  o 196.6683 2.575127  5404.295       141.4959 264.1384      31.0   5591.660       253.2516 5319.262       170.6089 200.0053 4.532104 195.1054 3.129837 4.899918       5.507799 0.56 
1 1 1 -11 3  6  o 279.7878 4.272051  10941.94       333.9459 67.75275      -109.7 0.000000       0.000000 10941.94       333.9459 ?        ?        279.7878 4.272051 ?              ?        0.25 
1 1 1 -11 3  7  o 486.2257 5.864434  33064.51       796.6632 20.03328      -40.7  33439.20       1396.617 32883.79       969.9427 488.3920 10.23524 484.7566 7.161624 3.635468       12.49196 0.13 
1 1 1 -11 3  8  o 292.8621 3.151478  11985.66       257.8626 66.37975      74.0   12021.70       365.9398 11950.13       363.4188 293.2493 4.466444 292.3759 4.448924 0.8733521      6.304129 0.26 
1 1 1 -11 3  9  o 268.9858 2.916448  10110.71       219.1767 195.1441      -127.0 10133.68       310.6347 10087.95       309.2950 269.2468 4.129416 268.6389 4.120910 0.6079407      5.833864 0.62 
1 1 1 -11 3  10 o 453.9571 4.754957  28815.43       603.0762 109.0173      -160.8 29158.65       863.4918 28488.58       842.6473 456.4289 6.771335 451.1650 6.684972 5.263824       9.515243 0.61 
1 1 1 -11 3  11 o 246.7538 3.123761  8509.621       215.3538 91.79804      11.5   8658.667       268.0962 8238.532       361.5657 248.8751 3.855657 242.6839 5.332557 6.191284       6.580445 0.37 
1 1 1 -11 3  12 o 116.1832 1.781208  1886.010       57.81876 102.0470      125.9  1867.081       70.47039 1924.998       101.1364 115.5936 2.182037 117.3166 3.088267 -1.723015      3.781359 0.22 
1 1 1 -11 3  13 o 185.1386 2.131619  4789.723       110.2598 22.89541      20.8   4862.963       158.2042 4720.545       153.7530 186.5188 3.035880 183.7689 2.994614 2.749954       4.264303 0.08 
1 1 1 -11 3  14 o 141.5653 1.425449  2800.104       56.37926 73.11785      63.1   2796.441       79.74523 2803.765       79.71941 141.4596 2.017723 141.6448 2.014432 -0.1851959     2.851165 0.23 
1 1 1 -11 3  15 o 210.1942 2.121540  6175.295       124.5899 56.11458      148.1  6505.359       207.1707 5988.287       155.9406 215.6434 3.438598 206.9525 2.696979 8.690887       4.370086 0.30 
1 1 1 -11 3  16 o 138.3932 1.747012  2676.862       67.54940 63.26872      -67.7  2704.164       140.9759 2668.726       76.95920 138.9352 3.634922 138.1724 1.993556 0.7628174      4.145711 0.24 
1 1 1 -11 3  17 o 51.19949 1.626831  366.7772       23.24167 122.2476      157.8  366.7772       23.24167 0.000000       0.000000 51.19949 1.626831 ?        ?        ?              ?        0.20 
1 1 1 -11 3  18 o 121.9848 1.338890  2079.764       45.63115 50.21046      36.5   2130.230       65.99177 2033.528       63.16537 123.4231 1.913738 120.5917 1.874783 2.831398       2.679030 0.23 
1 1 1 -11 3  19 o 29.62997 1.207718  122.9058       9.976914 48.86617      -141.7 120.1615       14.13654 125.6292       14.08259 29.26272 1.736904 29.92675 1.691153 -0.6640263     2.424218 0.06 
1 1 1 -11 3  20 o 107.0574 1.482164  1602.418       44.33266 42.55431      -158.4 1657.328       63.64009 1550.650       61.79243 108.8312 2.092987 105.2697 2.100976 3.561493       2.965585 0.18 
1 1 1 -11 3  21 o 78.66836 1.311622  865.1724       28.82833 9.791898      -32.5  886.5408       40.74286 843.7480       40.79603 79.60592 1.831873 77.65789 1.880276 1.948029       2.625109 0.03 
1 1 1 -11 3  22 o 119.9523 1.419372  2012.003       47.56807 44.21538      -35.1  1994.444       60.54076 2040.332       76.89848 119.3901 1.814967 120.6992 2.280356 -1.309067      2.914469 0.21 
1 1 1 -11 3  23 o 98.82965 1.650066  1366.582       45.56165 42.59733      1.7    1366.582       45.56165 0.000000       0.000000 98.82965 1.650066 ?        ?        ?              ?        0.17 
1 1 1 -11 3  24 o 98.93452 1.701577  1370.080       47.03382 27.55050      85.8   1369.745       56.97746 1370.797       83.32979 98.87604 2.062535 98.70190 3.025359 0.1741409      3.661536 0.11 
1 1 1 -11 3  25 o 84.00904 1.383254  987.4921       32.46675 25.85568      -22.2  967.2128       43.90406 1011.965       48.23008 83.08374 1.891376 84.96441 2.031749 -1.880669      2.775843 0.09 
1 1 1 -11 3  26 f 66.54578 1.215535  619.5992       22.59950 15.84840      29.0   627.0339       28.15266 606.1262       37.89840 66.91549 1.505851 65.68775 2.067602 1.227737       2.557843 0.05 
1 1 1 -11 3  27 o 11.89941 2.375221  20.63756       7.619828 58.87375      145.8  19.37513       8.275199 27.67394       19.53662 11.49355 2.633573 13.97250 4.446953 -2.478951      5.168279 0.04 
1 1 1 -11 3  28 o 11.00248 2.615914  17.83028       7.922833 38.80364      -71.5  -3.040274      26.75316 19.83664       8.294921 10.80002 4.710139 11.60868 2.619913 -0.8086615     5.389745 0.03 
1 1 1 -11 3  29 o 32.03761 1.163749  144.1229       10.39939 24.74846      -18.2  137.5408       14.32828 151.4500       15.11736 31.21525 1.648767 32.75801 1.657145 -1.542759      2.337641 0.06 
1 1 1 -11 3  30 o 37.35677 1.600684  197.1923       16.66778 16.85883      3.8    197.1923       16.66778 0.000000       0.000000 37.35677 1.600684 ?        ?        ?              ?        0.05 
1 1 1 -11 3  31 o 6.213122 2.133316  5.081145       4.470922 43.26910      -103.5 4.712691       6.756319 5.368186       5.963344 6.741032 2.575699 6.703401 2.447691 0.3763056E-01  3.553227 0.02 
1 1 1 -11 3  32 o 21.73231 1.368140  67.13254       8.264900 28.29489      96.9   68.51873       11.46811 65.63451       11.92175 21.78400 1.903369 21.26971 2.030795 0.5142879      2.783333 0.06 
1 1 1 -11 3  33 o 35.04353 1.762841  177.0445       17.20421 12.33259      102.9  230.8851       23.61171 116.1101       25.11905 39.74953 2.133926 27.25123 3.370987 12.49831       3.989636 0.05 
1 1 1 -11 3  34 o 8.902643 2.273481  12.21607       5.674048 12.75395      -53.8  11.75030       7.867744 12.72086       8.190622 8.754293 2.825673 9.058091 2.878956 -0.3037977     4.033958 0.01 
1 1 1 -11 3  35 o 17.17494 2.165820  44.71561       10.16208 5.695202      167.8  50.37881       12.40434 33.15772       17.72073 17.99409 2.537747 13.36339 4.233126 4.630704       4.935536 0.01 
1 1 1 -11 3  36 o 17.41725 2.705433  48.78731       12.73816 8.606294      -35.7  47.36278       17.62677 50.34444       18.42894 15.96534 3.968757 16.39322 4.048107 -0.4278860     5.669056 0.02 
1 1 1 -11 3  37 o 18.29108 1.882519  50.68697       9.483107 13.72487      161.9  54.65514       13.40299 46.70914       13.41931 18.29197 2.703970 16.62267 2.999828 1.669300       4.038616 0.04 
1 1 1 -11 4  1  o 421.8293 4.437222  24871.99       522.9483 162.8273      -91.6  25195.10       749.5222 24565.51       729.9858 424.4317 6.320710 419.1021 6.234244 5.329681       8.877903 0.64 
1 1 1 -11 4  2  o 52.32409 1.422161  382.7642       20.77105 112.5491      50.5   376.1642       25.46481 395.8849       35.90452 51.85949 1.760075 53.17477 2.423124 -1.315281      2.994894 0.07 
1 1 1 -11 4  3  o 358.6096 4.387617  17975.41       439.6038 222.8175      -37.0  18598.76       788.0753 17693.82       529.6672 364.5498 7.737489 355.7403 5.329166 8.809479       9.395144 0.70 
1 1 1 -11 4  4  o 379.5762 4.008761  20137.04       425.1282 176.1798      -100.1 20074.59       599.5917 20200.17       602.8658 378.8930 5.664065 380.0754 5.677276 -1.182404      8.019545 0.65 
1 1 1 -11 4  5  o 473.1183 4.945094  31293.93       653.6649 16.29711      165.5  31222.39       922.4353 31366.10       926.4210 472.3929 6.989107 473.4774 7.003229 -1.084412      9.894081 0.10 
1 1 1 -11 4  6  o 366.3282 3.875738  18755.94       396.6757 221.1058      -173.3 19079.64       571.2421 18454.49       551.2596 369.3798 5.535237 363.2850 5.431227 6.094849       7.754810 0.73 
1 1 1 -11 4  7  o 272.5976 2.954683  10383.83       225.0317 54.52800      -83.4  10707.70       328.1943 10096.46       309.1451 276.7713 4.244233 268.7606 4.117049 8.010712       5.913003 0.20 
1 1 1 -11 4  8  o 186.7820 2.143543  4874.444       111.8608 189.0652      50.9   5048.793       163.4592 4720.875       153.4090 190.0759 3.078020 183.8014 2.987384 6.274475       4.289367 0.47 
1 1 1 -11 4  9  o 80.92046 1.498078  914.8216       33.86910 137.4498      164.5  841.4226       56.21079 956.6579       42.43766 77.55589 2.597810 82.74821 1.835617 -5.192322      3.180897 0.17 
1 1 1 -11 4  10 o 83.58332 1.524826  976.0333       35.60826 76.55745      -127.2 1021.107       44.44820 895.2767       59.49525 85.48934 1.860936 79.99805 2.665624 5.491287       3.250944 0.10 
1 1 1 -11 4  11 o 29.65359 1.355687  123.1067       11.20204 35.86255      -129.7 148.2495       16.04332 99.18706       15.64824 32.52586 1.772141 26.55836 2.126645 5.967503       2.768231 0.02 
1 1 1 -11 4  12 o 140.4517 2.455980  2756.700       96.37461 68.98946      100.8  0.000000       0.000000 2756.700       96.37461 ?        ?        140.4517 2.455980 ?              ?        0.18 
1 1 1 -11 4  13 o 217.3036 2.170684  6598.845       131.7876 109.2619      -31.1  6690.687       211.4795 6540.535       168.5076 218.7512 3.460247 216.3166 2.788167 2.434586       4.443780 0.44 
1 1 1 -11 4  14 o 59.55901 1.455986  495.6401       24.22789 72.24143      -124.5 486.9966       30.14067 511.4230       40.72853 59.00545 1.830525 60.44056 2.416774 -1.435104      3.031768 0.10 
1 1 1 -11 4  15 o 90.66991 1.233351  1148.665       31.24357 48.91368      42.5   1149.020       50.33471 1148.442       39.84970 90.66960 1.986987 90.65548 1.573331 0.1412201E-01  2.534460 0.12 
1 1 1 -11 4  16 o 227.6291 2.068754  7243.702       131.5671 34.86497      -168.0 7402.353       190.2353 7098.241       182.1556 230.0184 2.960177 225.2515 2.894436 4.766953       4.140098 0.22 
1 1 1 -11 4  17 o 29.86614 1.134301  124.8233       9.447745 53.87486      -157.1 131.4518       13.42482 118.3191       13.29834 30.62632 1.574209 29.04725 1.645361 1.579071       2.277136 0.06 
1 1 1 -11 4  18 o 81.33369 1.131678  924.4568       25.71603 43.29379      -31.5  910.3198       36.62449 938.2047       36.11675 80.69316 1.624516 81.92155 1.577974 -1.228386      2.264741 0.14 
1 1 1 -11 4  19 o 92.90208 1.277212  1206.344       33.15120 11.28517      -28.1  1236.367       50.89840 1184.224       43.68884 94.01726 1.937696 92.02685 1.699203 1.990410       2.577199 0.04 
1 1 1 -11 4  20 o 69.04337 1.251292  666.3310       24.13745 50.35789      -51.0  671.9514       33.74847 660.4451       34.53617 69.29211 1.744637 68.69178 1.801082 0.6003342      2.507519 0.14 
1 1 1 -11 4  21 o 62.98178 1.247588  554.5106       21.95317 37.67369      -72.1  565.2490       30.59918 543.1206       31.51396 63.54544 1.725109 62.28149 1.812991 1.263947       2.502586 0.10 
1 1 1 -11 4  22 o 45.62194 1.092356  290.9309       13.92352 90.51935      84.1   275.7922       17.03312 321.4187       24.17208 44.39009 1.375059 47.89372 1.809700 -3.503632      2.272840 0.17 
1 1 1 -11 4  23 o 154.5670 2.179214  3346.801       94.10818 94.68960      -85.0  3384.401       115.6916 3273.260       161.7956 155.3251 2.665933 152.4256 3.799250 2.899490       4.641283 0.52 
1 1 1 -11 4  24 o 66.06760 2.382627  613.0201       43.90799 12.90707      97.6   613.0201       43.90799 0.000000       0.000000 66.06760 2.382627 ?        ?        ?              ?        0.04 
1 1 1 -11 4  25 o 43.37667 1.198373  263.3665       14.50918 27.40252      93.4   256.9246       17.35906 278.2984       26.42874 42.82223 1.453034 44.49636 2.132095 -1.674129      2.580143 0.05 
1 1 1 -11 4  26 o 43.92424 1.345142  270.3129       16.48812 43.68385      -140.0 288.1914       18.34961 195.3643       37.57013 45.34428 1.450282 36.94299 3.689274 8.401291       3.964096 0.10 
1 1 1 -11 4  27 o 25.33930 1.510922  90.32441       10.64807 23.96813      -45.2  88.93330       12.13492 94.98055       22.20083 25.11401 1.740220 25.69622 3.158739 -0.5822067     3.606383 0.03 
1 1 1 -11 4  28 o 65.60663 1.231941  603.2802       22.58127 33.23212      175.8  616.9088       27.87363 577.2547       38.51814 66.28944 1.505007 63.92114 2.159903 2.368294       2.632532 0.15 
1 1 1 -11 4  29 o 11.29687 4.094476  16.03909       16.64376 37.48325      -36.1  46.06245       27.52784 -1.260164      20.89567 17.31507 5.241872 9.645587 4.185131 7.669488       6.707648 0.03 
1 1 1 -11 4  30 o 49.85860 1.104093  348.9284       15.38000 4.482593      83.4   348.5127       21.13504 349.3963       22.42330 49.69914 1.523901 49.73143 1.615975 -0.3229141E-01 2.221182 0.02 
1 1 1 -11 4  31 o 4.771810 1.910576  1.633242       3.864859 32.65605      154.0  4.651238       6.099960 -0.3908001     4.995481 6.525558 2.457963 4.765758 2.057043 1.759801       3.205153 0.01 
1 1 1 -11 4  32 o 29.51066 2.234312  126.9009       18.28499 7.472597      -63.7  126.9009       18.28499 0.000000       0.000000 29.51066 2.234312 ?        ?        ?              ?        0.02 
1 1 1 -11 4  33 o 29.56031 1.471059  124.9549       12.11109 16.01425      31.9   136.7052       14.20060 93.60585       23.19494 30.82880 1.654754 24.28756 3.520747 6.541245       3.890227 0.05 
1 1 1 -11 4  34 o 12.83597 1.892238  24.50561       6.582709 7.837546      -136.1 15.69875       9.176829 33.84024       9.447797 9.923880 3.031080 14.90586 2.346079 -4.981977      3.832954 0.01 
1 1 1 -11 4  35 o 7.849801 3.195730  6.583927       11.01445 10.81242      -34.9  11.39879       15.40744 1.551399       15.75185 9.326679 3.786075 8.030147 3.554015 1.296533       5.192821 0.01 
1 1 1 -11 4  36 o 17.60317 2.196901  47.73193       10.57014 6.641079      171.8  59.58479       13.05720 25.19554       18.00448 19.47637 2.453912 11.48348 4.242969 7.992896       4.901476 0.02 
1 1 1 -11 4  37 o 7.618933 3.191170  6.201552       11.41284 1.600163      69.5   15.14556       15.65577 -3.941953      16.67256 9.538116 3.836234 7.342474 3.405266 2.195642       5.129573 0.00 
1 1 1 -11 5  1  o 180.5078 2.103517  4552.323       106.0847 129.5803      -75.2  4605.575       151.7138 4501.376       148.3942 181.5477 2.991049 179.4828 2.959261 2.064926       4.207564 0.29 
1 1 1 -11 5  2  o 341.5760 4.195119  16307.78       400.3525 249.7885      90.0   16404.49       696.8725 16260.14       489.1263 342.3973 7.284707 341.0299 5.133548 1.367401       8.911805 0.72 
1 1 1 -11 5  3  o 407.6679 4.958684  23234.44       564.7858 56.90488      59.9   23349.30       695.5424 23012.13       967.6846 408.5932 6.092867 405.4021 8.543522 3.191040       10.49356 0.29 
1 1 1 -11 5  4  o 345.6091 3.679598  16693.28       355.3010 92.14696      -118.9 17352.67       522.3085 16125.34       484.7355 352.2855 5.306664 339.6101 5.108736 12.67542       7.366129 0.39 
1 1 1 -11 5  5  o 359.2338 3.806452  18036.20       382.0396 120.3232      100.6  18002.64       539.4568 18069.97       541.1180 358.8128 5.381186 359.4827 5.387697 -0.6699219     7.614752 0.50 
1 1 1 -11 5  6  o 303.3940 3.254834  12863.36       275.8968 175.3837      -141.1 13144.31       399.0279 12606.03       381.8900 306.6302 4.657764 300.2911 4.551818 6.339081       6.512589 0.59 
1 1 1 -11 5  7  o 295.3323 3.175221  12188.84       261.9966 160.2123      -41.4  12434.20       378.1590 11962.36       363.3244 298.2326 4.538460 292.5239 4.445519 5.708710       6.352972 0.57 
1 1 1 -11 5  8  o 186.1708 2.137386  4842.627       111.1745 212.0105      81.6   4804.217       156.3085 4881.952       158.1569 185.4147 3.017363 186.9084 3.028646 -1.493744      4.275181 0.51 
1 1 1 -11 5  9  o 139.4888 3.458514  2719.441       134.7845 60.20644      10.1   0.000000       0.000000 2719.441       134.7845 ?        ?        139.4888 3.458514 ?              ?        0.13 
1 1 1 -11 5  10 o 214.7728 2.770766  6446.084       166.2608 135.1366      -155.5 6632.458       295.7590 6359.978       201.0323 217.7739 4.860953 213.3149 3.373135 4.458923       5.916664 0.45 
1 1 1 -11 5  11 o 210.1448 2.110030  6170.528       123.8848 16.02168      -74.3  5996.985       190.7863 6297.045       162.8992 207.1329 3.296760 212.2706 2.746745 -5.137711      4.291065 0.06 
1 1 1 -11 5  12 o 76.61658 1.150042  820.0941       24.61769 169.8328      49.6   843.3814       39.82306 805.6909       31.31866 77.69162 1.834635 75.93869 1.476146 1.752930       2.354759 0.24 
1 1 1 -11 5  13 o 45.77001 1.238880  292.8979       15.82783 102.2760      -174.1 256.4754       34.47924 302.6226       17.81594 42.73478 2.905059 46.51976 1.372257 -3.784981      3.212858 0.10 
1 1 1 -11 5  14 o 431.8680 4.060481  26101.28       489.9360 145.0212      -30.1  26510.82       787.9873 25843.18       625.5480 434.6383 6.489039 429.4781 5.213253 5.160187       8.323799 0.82 
1 1 1 -11 5  15 o 133.5171 1.691942  2491.333       63.11510 42.82441      177.4  2523.189       73.77116 2404.337       121.9106 134.3584 1.965219 131.0461 3.332416 3.312347       3.868731 0.16 
1 1 1 -11 5  16 o 59.75673 1.075910  498.9428       17.96278 36.13881      -121.0 452.8094       26.71959 536.9863       24.26399 56.89317 1.682815 61.98829 1.401012 -5.095116      2.189680 0.07 
1 1 1 -11 5  17 o 139.1199 1.435622  2705.116       55.80074 86.53905      16.8   2776.264       81.20793 2641.475       76.80440 140.8984 2.062916 137.4399 2.000149 3.458481       2.873363 0.41 
1 1 1 -11 5  18 o 54.27675 1.176633  411.7134       17.84291 67.61288      170.0  444.8361       25.44764 379.6817       25.02505 56.38395 1.617075 52.08146 1.722180 4.302483       2.362379 0.15 
1 1 1 -11 5  19 o 113.3199 1.523798  1795.331       48.24412 30.55308      65.6   1792.639       67.61028 1798.124       68.86191 113.1906 2.137921 113.3605 2.174234 -0.1699448     3.049262 0.14 
1 1 1 -11 5  20 o 43.27938 1.048982  261.7788       12.68410 19.08360      85.0   247.4507       15.61261 289.5967       21.75424 42.05165 1.330542 45.47186 1.715417 -3.420204      2.170944 0.03 
1 1 1 -11 5  21 o 153.4116 1.864043  3292.927       79.89601 18.94198      154.5  3290.291       112.2691 3295.633       113.7250 153.2320 2.622406 153.3505 2.654360 -0.1184998     3.731305 0.12 
1 1 1 -11 5  22 o 71.81776 1.301620  721.1559       26.11721 22.76451      -53.6  688.2451       35.38724 760.5294       38.70610 70.10785 1.808139 73.69286 1.881476 -3.585007      2.609467 0.07 
1 1 1 -11 5  23 o 98.06013 1.676787  1345.589       45.93897 41.81667      -154.7 1276.457       73.98489 1388.967       58.60527 95.32477 2.780935 99.57876 2.106489 -4.253990      3.488681 0.17 
1 1 1 -11 5  24 o 43.61885 1.180241  266.2547       14.36999 29.94238      176.6  283.9663       17.58576 230.6639       24.92879 45.03159 1.399460 40.50140 2.211420 4.530190       2.617034 0.06 
1 1 1 -11 5  25 o 147.1633 2.098706  3037.305       86.29030 36.56805      123.1  3037.305       86.29030 0.000000       0.000000 147.1633 2.098706 ?        ?        ?              ?        0.24 
1 1 1 -11 5  26 o 58.77942 1.202970  483.4627       19.75563 18.82254      -11.6  498.0124       24.21560 454.5070       34.16143 59.63427 1.453412 56.84632 2.154814 2.787941       2.599159 0.06 
1 1 1 -11 5  27 o 36.02374 1.296857  182.0111       13.03114 31.47021      39.9   182.1363       15.15030 181.6551       25.54701 36.01070 1.509186 35.77986 2.572763 0.2308426      2.982742 0.06 
1 1 1 -11 5  28 f 38.89360 1.307754  212.3903       14.19048 35.27468      -157.2 229.4965       16.64682 166.9143       27.14223 40.40360 1.477176 34.12880 2.873172 6.274799       3.230660 0.10 
1 1 1 -11 5  29 o 29.11512 1.459634  119.4890       11.83548 17.19071      3.7    127.3069       13.51740 93.80669       24.49983 30.02473 1.617370 25.20017 3.580401 4.824562       3.928760 0.04 
1 1 1 -11 5  30 o 17.97041 2.742890  47.45928       13.33570 21.78502      -135.6 58.58112       16.97845 29.54769       21.54650 19.85762 3.166542 14.08375 4.683710 5.773872       5.653683 0.03 
1 1 1 -11 5  31 o 35.27250 1.756363  177.2689       17.25413 37.68279      125.8  207.2046       22.68145 136.1510       26.58221 37.96171 2.147280 30.21280 3.197592 7.748909       3.851675 0.12 
1 1 1 -11 5  32 o 45.71184 1.203456  295.4676       15.35648 32.77025      -50.6  269.9019       19.67200 335.3505       24.57046 43.47353 1.622465 48.32853 1.822964 -4.855000      2.440408 0.16 
1 1 1 -11 5  33 o 19.08467 1.481501  52.30815       7.837633 6.972480      -7.0   42.40799       10.60717 64.21318       11.63172 16.83845 2.315973 20.92683 2.014288 -4.088387      3.069379 0.02 
1 1 1 -11 5  34 o 17.33653 1.901972  44.44585       9.061413 1.815547      -38.5  52.55428       10.47195 20.28191       18.07769 18.79942 2.025693 11.19933 4.228539 7.600091       4.688707 0.00 
1 1 1 -11 5  35 o 7.158081 2.844923  5.750811       8.506587 7.502666      132.3  3.061383       10.01692 12.70703       16.10984 6.983376 2.960716 9.570871 3.876445 -2.587495      4.877773 0.01 
1 1 1 -11 5  36 o 17.65468 3.712441  56.04987       17.72997 11.85073      -46.3  56.04987       17.72997 0.000000       0.000000 17.65468 3.712441 ?        ?        ?              ?        0.03 
1 1 1 -11 5  37 o 13.62027 2.819021  31.12100       10.37366 12.35440      103.9  -9.118337      17.18837 54.17548       13.01029 6.990424 3.309535 18.25410 2.626544 -11.26368      4.225134 0.02 
1 1 1 -11 6  1  o 219.2946 2.833125  6719.733       173.5820 128.6297      63.1   6422.388       286.6881 6891.829       218.1046 214.3352 4.787463 222.0691 3.515327 -7.733948      5.939472 0.35 
1 1 1 -11 6  2  o 288.9132 3.124893  11664.22       252.2397 234.6965      156.2  12129.21       371.0026 11264.52       343.9708 294.5643 4.508022 283.8775 4.336904 10.68677       6.255478 0.67 
1 1 1 -11 6  3  o 205.6516 2.325830  5909.129       133.6352 276.9740      -176.2 6036.826       193.1700 5791.919       185.0678 207.8422 3.326558 203.5842 3.253688 4.257965       4.653222 0.61 
1 1 1 -11 6  4  o 248.5323 2.727382  8630.912       189.3824 221.0291      73.5   8677.482       269.6558 8585.583       266.0352 249.1698 3.873500 247.8479 3.841874 1.321930       5.455639 0.61 
1 1 1 -11 6  5  o 269.9836 3.389188  10186.64       255.6489 225.8823      -94.5  10408.95       320.0800 9794.954       424.8599 272.8843 4.198258 264.6420 5.746140 8.242310       7.116425 0.65 
1 1 1 -11 6  6  o 508.4684 5.303751  36154.03       753.4562 78.64261      67.4   36633.93       1080.996 35700.61       1050.744 511.5597 7.563396 505.0172 7.446976 6.542480       10.61425 0.50 
1 1 1 -11 6  7  o 218.4665 2.817176  6669.354       171.9530 100.5158      -116.7 6624.446       209.4073 6762.318       301.2886 217.7132 3.442676 219.9153 4.903615 -2.202072      5.991449 0.31 
1 1 1 -11 6  8  f 226.0967 2.507632  7143.039       158.4050 108.1537      -80.2  7158.540       224.6497 7127.710       223.3926 226.3121 3.552935 225.8246 3.540679 0.4874420      5.015951 0.35 
1 1 1 -11 6  9  o 287.5926 3.100469  11559.15       249.1242 75.85516      -162.2 11714.74       357.2202 11411.83       347.6062 289.4565 4.417148 285.6932 4.354886 3.763214       6.202920 0.35 
1 1 1 -11 6  10 o 119.6636 2.220011  2000.848       74.22118 134.9733      28.2   0.000000       0.000000 2000.848       74.22118 ?        ?        119.6636 2.220011 ?              ?        0.28 
1 1 1 -11 6  11 o 185.5643 2.129284  4811.568       110.3924 111.8780      -108.2 4718.918       216.8755 4843.968       128.2500 183.6965 4.225701 186.1795 2.465555 -2.482986      4.892393 0.36 
1 1 1 -11 6  12 o 144.1070 1.773272  2901.691       71.39558 98.71125      62.7   3315.274       160.7744 2800.098       79.68340 153.9739 3.737309 141.5571 2.014770 12.41682       4.245795 0.28 
1 1 1 -11 6  13 o 33.99668 1.135153  161.6554       10.76694 68.92480      -164.8 174.3726       18.57372 155.2191       13.21357 35.27385 1.891588 33.30003 1.423534 1.973816       2.367394 0.05 
1 1 1 -11 6  14 o 191.8061 1.965052  5141.737       105.3046 103.9861      -99.1  5331.128       173.0618 5030.389       132.6974 195.2330 3.172760 189.6901 2.503842 5.542862       4.041736 0.47 
1 1 1 -11 6  15 o 73.32533 1.117615  751.2352       22.89586 16.58737      132.0  846.8282       37.60696 694.9337       28.86122 77.84007 1.729236 70.51907 1.464864 7.320999       2.266293 0.04 
1 1 1 -11 6  16 o 188.8434 2.495825  4988.368       131.6821 8.453827      -120.5 4918.164       158.8049 5142.876       235.5919 187.4509 3.032254 191.4785 4.403820 -4.027603      5.346793 0.05 
1 1 1 -11 6  17 o 66.73156 1.062332  622.2686       19.80626 64.68584      132.7  609.8873       28.53167 633.7844       27.51646 66.05290 1.546053 67.33685 1.462611 -1.283951      2.128265 0.17 
1 1 1 -11 6  18 o 96.98089 1.402869  1314.707       38.01141 37.12526      -118.5 1375.151       54.58653 1257.806       52.96273 99.15459 1.970434 94.82796 1.999048 4.326637       2.806920 0.15 
1 1 1 -11 6  19 o 88.65687 1.258773  1098.643       31.17961 26.63455      -136.0 1202.619       49.34202 1029.525       40.22949 92.72279 1.904670 85.80353 1.678141 6.919258       2.538489 0.10 
1 1 1 -11 6  20 o 81.09462 1.171298  919.2036       26.53814 66.55086      113.6  931.9572       33.91910 899.0752       42.61221 81.64107 1.487047 80.16451 1.902572 1.476555       2.414765 0.23 
1 1 1 -11 6  21 o 59.47983 1.095784  494.4990       18.20982 35.43716      -143.8 501.2447       22.92627 482.9698       29.97228 59.87461 1.370503 58.72442 1.829027 1.150188       2.285523 0.09 
1 1 1 -11 6  22 o 163.7055 2.797764  3759.703       127.9632 35.00267      36.8   0.000000       0.000000 3759.703       127.9632 ?        ?        163.7055 2.797764 ?              ?        0.23 
1 1 1 -11 6  23 o 103.9619 1.331819  1511.558       38.68393 103.3921      160.4  1550.931       49.75299 1451.370       61.51451 105.2704 1.691617 101.7761 2.163320 3.494301       2.746183 0.42 
1 1 1 -11 6  24 o 23.11292 1.439247  75.03570       9.247847 13.23973      -166.9 74.04021       10.56785 78.29055       19.10886 22.93758 1.660266 23.40588 2.990331 -0.4682999     3.420316 0.01 
1 1 1 -11 6  25 f 38.13260 1.230817  203.6313       13.09578 53.08347      -39.2  202.4127       15.45895 206.7285       24.64478 37.99923 1.458820 38.30342 2.313696 -0.3041992     2.735205 0.09 
1 1 1 -11 6  26 o 55.00682 1.450399  424.0800       22.27080 30.13853      90.9   424.0800       22.27080 0.000000       0.000000 55.00682 1.450399 ?        ?        ?              ?        0.08 
1 1 1 -11 6  27 o 73.83410 1.246211  763.6011       25.70747 31.87936      -133.4 789.9993       31.82435 714.0269       43.61139 75.05065 1.517729 71.16260 2.196127 3.888054       2.669546 0.14 
1 1 1 -11 6  28 o 10.32100 2.564015  15.70846       7.360522 39.29404      11.5   18.25958       7.863930 -2.325316      20.90824 11.12523 2.580172 9.573120 4.169673 1.552109       4.903413 0.03 
1 1 1 -11 6  29 o 32.75728 1.356057  151.0448       12.38387 41.86312      -156.5 154.7901       14.11909 138.5550       25.78331 33.12762 1.529606 30.90441 3.024812 2.223211       3.389570 0.11 
1 1 1 -11 6  30 o 27.98511 1.776525  111.3350       13.81852 10.84779      15.7   97.09016       16.66913 142.6332       24.70835 25.96351 2.322440 31.28527 2.858329 -5.321754      3.682903 0.03 
1 1 1 -11 6  31 o 6.461086 2.940403  -6.015625      11.64672 12.62200      51.0   -4.818674      14.38015 -8.297830      19.85649 7.425488 3.333557 8.454427 3.844351 -1.028939      5.088383 0.01 
1 1 1 -11 6  32 o 34.37071 1.582871  168.8119       15.15924 11.74349      -95.3  168.8119       15.15924 0.000000       0.000000 34.37071 1.582871 ?        ?        ?              ?        0.04 
1 1 1 -11 6  33 o 16.15009 2.018226  38.51696       8.908346 21.99487      63.3   40.17387       10.23855 33.35427       18.07285 16.37098 2.301977 13.92951 4.253510 2.441463       4.836470 0.04 
1 1 1 -11 6  34 o 10.02859 2.792919  16.09159       8.113909 13.63332      168.5  17.22024       8.725322 8.874469       22.06395 10.33492 2.902811 9.965494 4.312294 0.3694296      5.198287 0.02 
1 1 1 -11 6  35 o 17.49520 1.750868  45.35210       8.443357 8.469955      -24.8  44.13380       12.00900 46.54307       11.87357 16.66079 2.670032 17.20735 2.546555 -0.5465660     3.689717 0.02 
1 1 1 -11 6  36 o 19.13007 2.093613  56.05430       11.00731 2.923612      103.5  78.56435       13.81623 16.94002       18.21248 22.55551 2.221222 10.08134 4.107427 12.47417       4.669559 0.01 
1 1 1 -11 6  37 f 17.25455 2.556947  48.21104       11.95391 10.40056      -166.1 10.24522       17.13305 84.22389       16.68657 8.911361 3.827550 22.71548 2.680849 -13.80412      4.673018 0.03 
1 1 1 -11 7  1  o 266.2552 3.359695  9907.234       249.9244 86.02991      41.6   10010.75       439.5925 9857.793       303.8011 267.5310 5.881192 265.5639 4.094582 1.967102       7.166172 0.30 
1 1 1 -11 7  2  o 154.1163 1.877182  3318.428       80.82876 113.1663      -80.5  3361.961       115.8810 3277.180       112.7995 155.1139 2.673934 153.1462 2.636272 1.967743       3.754978 0.23 
1 1 1 -11 7  3  o 425.7671 4.478230  25341.78       532.7080 224.1634      -100.4 26125.57       777.7617 24649.17       731.1250 432.1352 6.441932 419.7671 6.234081 12.36810       8.964499 0.78 
1 1 1 -11 7  4  o 275.7232 2.991040  10623.54       230.4126 59.64209      153.8  10897.81       334.5321 10376.00       317.8154 279.2115 4.288384 272.4496 4.175207 6.761902       5.985198 0.23 
1 1 1 -11 7  5  o 259.6899 2.834599  9423.730       205.6637 24.92851      15.4   9441.445       291.9494 9406.280       289.7676 259.8940 4.020689 259.4104 3.998081 0.4835510      5.670150 0.09 
1 1 1 -11 7  6  o 185.3302 3.030405  4799.884       156.9125 122.8878      133.6  4799.884       156.9125 0.000000       0.000000 185.3302 3.030405 ?        ?        ?              ?        0.32 
1 1 1 -11 7  7  o 417.7957 4.392424  24403.96       512.7186 128.2539      -77.6  24707.79       734.7706 24115.62       715.7893 420.2135 6.258510 415.1568 6.171095 5.056702       8.789275 0.63 
1 1 1 -11 7  8  o 489.8565 5.119000  33560.98       700.5916 95.15442      -13.5  33468.80       987.9215 33654.24       993.6757 488.8943 7.232637 490.2433 7.254746 -1.348999      10.24414 0.62 
1 1 1 -11 7  9  o 321.0174 3.428779  14404.35       307.5239 80.97327      -84.7  14709.28       444.3040 14123.92       426.0774 324.2978 4.903717 317.7876 4.798890 6.510193       6.861179 0.42 
1 1 1 -11 7  10 o 201.6583 2.285746  5682.538       128.7819 79.71570      -59.1  5902.054       188.7816 5491.467       176.1266 205.4837 3.288300 198.2114 3.180428 7.272324       4.574717 0.28 
1 1 1 -11 7  11 o 291.5531 3.143934  11882.50       256.0955 49.25765      87.4   11185.23       482.8493 12155.42       302.0857 282.6057 6.115330 294.8466 3.667104 -12.24091      7.130562 0.27 
1 1 1 -11 7  12 o 31.54212 1.178756  139.1938       10.36957 20.68509      62.6   167.0030       18.28526 126.0105       12.58979 34.51802 1.903395 29.99325 1.507225 4.524769       2.427888 0.01 
1 1 1 -11 7  13 o 49.08762 1.165285  336.6580       15.98140 14.53652      -38.4  338.0204       32.13297 336.2103       18.42133 49.11974 2.348246 49.03530 1.345898 0.8443832E-01  2.706604 0.02 
1 1 1 -11 7  14 o 167.8993 1.776711  3939.760       83.34444 66.31116      -115.4 4016.695       135.2690 3892.682       105.8157 169.4716 2.856870 166.8699 2.269661 2.601700       3.648708 0.30 
1 1 1 -11 7  15 o 103.9919 1.323679  1511.191       38.45855 88.65716      -12.7  1510.750       62.74422 1511.456       48.67382 103.9490 2.160443 103.9910 1.675286 -0.4200745E-01 2.733880 0.27 
1 1 1 -11 7  16 o 199.1997 1.856746  5547.752       103.3361 83.33732      157.1  5691.172       150.2591 5419.050       142.3409 201.6696 2.666794 196.7988 2.588787 4.870789       3.716666 0.52 
1 1 1 -11 7  17 o 130.1088 1.970504  2367.526       71.62998 67.80742      11.7   2367.526       71.62998 0.000000       0.000000 130.1088 1.970504 ?        ?        ?              ?        0.33 
1 1 1 -11 7  18 o 46.87976 1.104583  307.1357       14.46754 24.14952      48.2   347.6216       21.82214 275.3851       19.32507 49.83887 1.569133 44.35400 1.561909 5.484867       2.213987 0.05 
1 1 1 -11 7  19 o 89.68977 1.138645  1124.303       28.53265 20.24175      9.2    1140.697       38.96623 1105.351       41.89531 90.32242 1.544124 88.90417 1.686679 1.418251       2.286745 0.08 
1 1 1 -11 7  20 f 51.05751 1.072605  364.3483       15.30066 83.74792      73.4   381.3502       19.24668 335.1510       25.22197 52.21183 1.320458 48.91022 1.849061 3.301609       2.272144 0.19 
1 1 1 -11 7  21 o 39.44994 2.729007  219.2359       29.89351 39.23438      -142.6 0.000000       0.000000 219.2359       29.89351 ?        ?        39.44994 2.729007 ?              ?        0.06 
1 1 1 -11 7  22 o 84.53963 1.212933  999.2337       28.64890 39.58786      151.9  1023.866       36.65665 960.5743       45.92300 85.55373 1.533568 82.82970 1.984419 2.724030       2.507937 0.14 
1 1 1 -11 7  23 o 129.9775 1.694645  2364.620       61.54004 42.03152      -10.0  2368.769       85.83434 2360.231       88.27866 129.9722 2.363740 129.7226 2.435730 0.2495728      3.394120 0.23 
1 1 1 -11 7  24 o 66.15308 1.172928  612.0350       21.67866 43.48074      -94.9  623.7388       26.84926 590.1140       36.74498 66.76335 1.439406 64.85240 2.030470 1.910950       2.488915 0.13 
1 1 1 -11 7  25 f 81.32934 1.240850  925.4600       28.19535 38.42181      58.2   904.8593       34.56591 966.4205       48.74059 80.38509 1.539082 82.96124 2.104532 -2.576157      2.607264 0.15 
1 1 1 -11 7  26 o 20.72063 1.649701  60.57378       9.471546 36.46958      -107.8 56.90952       10.48354 76.85154       22.09592 20.04742 1.894170 23.00593 3.551887 -2.958515      4.025392 0.04 
1 1 1 -11 7  27 o 31.37103 1.554741  138.4470       13.58446 28.89858      -28.3  138.4470       13.58446 0.000000       0.000000 31.37103 1.554741 ?        ?        ?              ?        0.06 
1 1 1 -11 7  28 o 28.85405 1.384275  117.1531       11.12683 37.92870      125.5  116.7452       12.55187 118.6497       24.04292 28.77433 1.567238 28.64621 3.050954 0.1281185      3.429950 0.08 
1 1 1 -11 7  29 f 18.64071 2.174537  49.96729       11.11259 14.27408      -107.6 49.59543       12.77901 51.12069       22.50599 18.47517 2.543094 18.17260 4.465240 0.3025627      5.138647 0.02 
1 1 1 -11 7  30 o 18.85626 1.709495  50.74712       8.908289 6.943612      177.2  48.38652       9.694795 63.55048       22.57821 18.35809 1.918455 20.22684 4.135014 -1.868753      4.558378 0.01 
1 1 1 -11 7  31 o 24.54274 1.767881  86.27373       12.04113 24.58138      98.7   98.01227       14.16638 55.71659       22.85641 26.09629 1.957244 18.47820 4.475280 7.618090       4.884561 0.06 
1 1 1 -11 7  32 o 26.39914 2.006986  101.3024       14.69190 16.57429      -127.6 125.4185       19.17484 67.01572       22.86345 29.17026 2.373264 20.14523 4.198514 9.025030       4.822852 0.05 
1 1 1 -11 7  33 o 19.23749 1.697483  53.76258       9.030062 16.88931      71.9   61.41960       10.48828 31.82570       17.75260 20.49868 1.851266 13.55280 4.229220 6.945881       4.616654 0.04 
1 1 1 -11 7  34 o 10.32137 2.703690  17.04627       7.888166 4.295668      -105.1 17.94999       8.950660 13.90325       16.69213 10.51031 2.935731 9.951670 3.975276 0.5586443      4.941794 0.01 
1 1 1 -11 7  35 o 10.90713 3.120839  20.16325       9.991271 4.203816      -4.2   17.38457       11.08652 32.17878       23.05404 10.11298 3.359587 12.55632 4.767380 -2.443349      5.832215 0.01 
1 1 1 -11 7  36 o 11.41449 3.382710  23.37508       11.55628 19.38725      -151.9 34.18084       15.68723 10.55242       17.08864 13.31027 3.940360 9.059562 3.855011 4.250711       5.512490 0.03 
1 1 1 -11 8  2  o 156.7785 2.203948  3434.287       96.53811 108.9955      108.9  3380.204       167.6595 3461.112       118.0762 155.5086 3.858894 157.3824 2.685317 -1.873764      4.701275 0.25 
1 1 1 -11 8  3  o 370.0036 3.921178  19136.18       405.3529 119.9937      -13.4  19370.72       580.9863 18913.72       565.8255 372.1482 5.587778 367.7386 5.507220 4.409607       7.845555 0.56 
1 1 1 -11 8  4  o 145.3245 2.525661  2951.002       102.5474 91.76603      129.5  0.000000       0.000000 2951.002       102.5474 ?        ?        145.3245 2.525661 ?              ?        0.21 
1 1 1 -11 8  5  o 294.5922 3.666115  12130.13       301.7436 91.50102      136.8  12128.01       369.8442 12134.36       521.8312 294.5251 4.494545 294.4799 6.342544 0.4519653E-01  7.773596 0.40 
1 1 1 -11 8  6  o 371.9034 3.934548  19334.57       408.8235 137.7655      24.6   19273.52       576.6183 19396.29       579.7217 371.1909 5.560071 372.3700 5.572293 -1.179138      7.871775 0.64 
1 1 1 -11 8  7  o 460.9013 5.575467  29718.34       717.9595 98.07290      -77.2  30182.23       893.8641 28874.97       1205.242 464.3077 6.890564 453.6892 9.508346 10.61850       11.74259 0.61 
1 1 1 -11 8  8  o 201.4820 2.282956  5672.423       128.5123 96.58700      21.3   5834.103       186.8551 5527.298       177.0302 204.3046 3.273527 198.8629 3.186271 5.441696       4.568183 0.33 
1 1 1 -11 8  9  o 188.3491 2.162598  4957.052       113.8020 15.34108      114.2  4887.171       159.3662 5029.764       162.5621 186.9921 3.050437 189.6999 3.067196 -2.707779      4.325836 0.05 
1 1 1 -11 8  10 o 225.7588 2.896139  7123.797       182.6732 102.7553      74.0   6844.437       305.2385 7279.683       228.0131 221.1706 4.939704 228.1822 3.576574 -7.011566      6.098571 0.41 
1 1 1 -11 8  11 o 194.1398 1.982868  5266.825       107.5522 78.81403      109.3  5725.636       183.7226 5027.612       132.6592 202.3650 3.249499 189.6619 2.503494 12.70313       4.102039 0.32 
1 1 1 -11 8  12 o 171.2881 2.311976  4100.822       110.6423 58.00537      -70.2  0.000000       0.000000 4100.822       110.6423 ?        ?        171.2881 2.311976 ?              ?        0.23 
1 1 1 -11 8  13 o 40.08172 1.734993  224.9325       19.38318 38.01947      126.1  0.000000       0.000000 224.9325       19.38318 ?        ?        40.08172 1.734993 ?              ?        0.04 
1 1 1 -11 8  14 o 134.9713 1.686436  2546.043       63.59490 92.26113      146.6  2551.386       126.9187 2544.252       73.48545 135.0194 3.364486 134.9133 1.949556 0.1060944      3.888514 0.33 
1 1 1 -11 8  15 o 62.32406 1.138033  542.7643       19.81625 92.13975      -28.4  550.0049       34.36155 539.1564       24.25617 62.69071 1.964242 62.11224 1.397765 0.5784683      2.410807 0.18 
1 1 1 -11 8  16 o 238.0331 2.366697  7927.042       157.3950 23.36819      -112.0 8318.669       213.1831 7457.760       233.3634 243.7043 3.130970 230.6466 3.621386 13.05763       4.787212 0.21 
1 1 1 -11 8  17 o 129.9968 1.379775  2362.160       50.11314 98.04473      93.6   2345.607       71.55595 2378.094       70.20473 129.4991 1.977735 130.3969 1.927029 -0.8978424     2.761318 0.47 
1 1 1 -11 8  18 f 25.58787 1.252185  91.73348       8.924680 47.51689      -63.8  77.82844       12.08275 108.4276       13.23918 23.51658 1.853983 27.79281 1.713302 -4.276234      2.524412 0.05 
1 1 1 -11 8  19 o 72.74032 1.172158  739.5593       23.82167 23.12904      88.6   770.8409       29.43958 680.2329       40.54253 74.25314 1.419077 69.68885 2.084612 4.564285       2.521782 0.07 
1 1 1 -11 8  20 o 70.44036 2.126768  695.2040       41.80756 56.45136      -7.2   0.000000       0.000000 695.2040       41.80756 ?        ?        70.44036 2.126768 ?              ?        0.17 
1 1 1 -11 8  21 o 53.33855 1.087838  397.6773       16.21124 46.12234      -176.3 390.5936       19.98328 411.3129       27.72512 52.83508 1.354853 54.18369 1.834090 -1.348610      2.280243 0.10 
1 1 1 -11 8  22 o 97.54898 1.286228  1330.641       35.05513 14.82583      26.2   1270.496       43.09402 1448.286       60.27102 95.29111 1.618653 101.6825 2.121541 -6.391411      2.668515 0.06 
1 1 1 -11 8  23 o 90.02251 1.389026  1133.684       34.93593 26.32507      -90.8  1120.589       39.47799 1180.971       75.01945 89.48276 1.579082 91.61270 2.934729 -2.129944      3.332587 0.10 
1 1 1 -11 8  24 o 27.56071 1.667397  106.7541       12.77921 47.29781      56.9   117.7152       16.25813 89.03412       20.67156 28.90687 2.025896 24.96875 3.024835 3.938122       3.640588 0.06 
1 1 1 -11 8  25 o 32.66187 1.325481  149.5609       12.07041 26.20833      -166.1 162.9965       14.02686 111.2218       23.69472 34.08559 1.476420 27.90423 3.091056 6.181366       3.425557 0.04 
1 1 1 -11 8  26 o 30.07531 1.376396  126.9766       11.53484 9.257766      34.5   127.4745       13.11991 125.2815       24.20852 30.11294 1.564801 29.61164 2.966021 0.5012951      3.353488 0.02 
1 1 1 -11 8  27 o 40.65770 1.255536  231.9113       14.24499 5.969785      172.2  227.4163       16.48693 245.1500       28.29407 40.22961 1.469310 41.55962 2.447598 -1.330013      2.854752 0.02 
1 1 1 -11 8  28 o 25.56510 2.117826  93.07206       14.99124 20.13434      110.2  98.94259       16.50840 65.46520       35.79932 26.32880 2.266239 20.35838 5.932580 5.970421       6.350697 0.04 
1 1 1 -11 8  29 f 23.79936 1.521704  80.12916       10.06526 25.19589      131.3  79.26576       11.08101 84.20145       24.06548 23.63594 1.689149 23.68516 3.762371 -0.4922295E-01 4.124156 0.05 
1 1 1 -11 8  30 o 11.66484 2.413842  20.24952       7.607285 22.01636      -72.9  25.29953       8.087482 -18.52779      22.41072 13.10545 2.292200 8.259454 3.869317 4.845996       4.497310 0.02 
1 1 1 -11 8  31 o 28.30306 1.448748  113.8464       11.41799 11.50587      54.4   121.1908       12.99707 89.01072       23.90037 29.14928 1.602064 23.91664 3.695810 5.232641       4.028104 0.04 
1 1 1 -11 8  32 o 22.55956 1.818524  73.69280       11.36495 17.45650      -125.8 81.54984       13.16952 50.77129       22.49378 23.64732 2.012421 17.13435 4.601810 6.512972       5.022598 0.05 
1 1 1 -11 8  33 o 10.51045 3.347476  17.73602       11.06870 23.79198      -25.1  22.86543       14.42876 10.40076       17.25453 11.71359 3.830003 9.684504 3.977851 2.029082       5.521976 0.03 
1 1 1 -11 8  34 o 6.819046 2.699747  5.006549       7.632707 13.27006      82.5   7.556943       8.685116 -3.645472      15.99671 7.643026 2.920313 7.538739 3.436715 0.1042871      4.509905 0.01 
1 1 1 -11 8  35 o 14.41113 4.144486  39.80745       17.57756 19.38808      -145.6 0.000000       0.000000 39.80745       17.57756 ?        ?        14.41113 4.144486 ?              ?        0.04 
1 1 1 -11 8  36 o 13.56694 4.128342  36.94814       17.04456 9.919028      59.0   36.94814       17.04456 0.000000       0.000000 13.56694 4.128342 ?        ?        ?              ?        0.02 
1 1 1 -11 9  1  o 188.1133 2.180625  4944.402       114.6071 142.5163      -149.9 5047.390       165.4202 4849.333       158.9321 190.0410 3.115519 186.2767 3.053812 3.764252       4.362594 0.39 
1 1 1 -11 9  2  f 69.36712 1.319015  672.2361       25.56313 16.42657      92.2   692.6790       37.33429 654.1928       35.07486 70.38538 1.900256 68.40271 1.836983 1.982666       2.643006 0.02 
1 1 1 -11 9  3  o 93.85243 2.765858  1231.960       72.44563 41.40693      176.6  0.000000       0.000000 1231.960       72.44563 ?        ?        93.85243 2.765858 ?              ?        0.06 
1 1 1 -11 9  4  o 203.6257 2.674402  5794.115       152.1493 150.7606      120.1  6218.048       283.5605 5622.716       180.3022 210.8668 4.813119 200.5768 3.217434 10.29005       5.789473 0.45 
1 1 1 -11 9  5  o 264.6378 2.885383  9787.123       213.3370 201.8297      -45.5  10050.72       310.0665 9550.166       293.9837 268.1222 4.139151 261.3660 4.025903 6.756134       5.774120 0.67 
1 1 1 -11 9  6  o 353.2368 3.750433  17442.82       370.1334 41.56019      -72.1  17481.19       525.0858 17404.93       521.8246 353.5004 5.316546 352.7305 5.295058 0.7698669      7.503553 0.25 
1 1 1 -11 9  7  o 121.2450 2.237561  2054.116       75.79657 63.49915      166.7  0.000000       0.000000 2054.116       75.79657 ?        ?        121.2450 2.237561 ?              ?        0.14 
1 1 1 -11 9  8  o 160.0668 2.206035  3580.213       98.65623 87.43124      33.0   4000.864       187.5677 3419.332       115.9981 169.1544 3.968842 156.4189 2.654304 12.73547       4.774624 0.25 
1 1 1 -11 9  9  o 115.4983 3.047970  1865.987       98.26921 25.34329      -168.9 0.000000       0.000000 1865.987       98.26921 ?        ?        115.4983 3.047970 ?              ?        0.06 
1 1 1 -11 9  10 o 153.0293 1.855857  3272.286       79.34688 133.0788      113.9  3584.266       121.2068 3038.318       104.9644 160.1328 2.709169 147.4388 2.548119 12.69402       3.719208 0.41 
1 1 1 -11 9  11 o 276.5942 2.680061  10694.86       207.1088 56.45640      -104.7 10932.18       335.3353 10548.51       263.3368 279.4909 4.294383 274.6329 3.432006 4.857971       5.497307 0.35 
1 1 1 -11 9  12 o 73.32195 1.145150  751.1346       23.45887 99.59721      -2.1   833.1916       40.30876 709.1072       28.84748 77.21295 1.868523 71.23776 1.449395 5.975189       2.364767 0.19 
1 1 1 -11 9  13 o 97.75292 1.282182  1335.209       35.01792 67.62399      -1.7   1296.528       56.28881 1359.631       44.72683 96.30653 2.091970 98.63542 1.623022 -2.328896      2.647743 0.19 
1 1 1 -11 9  14 f 155.5804 2.643378  3385.934       114.9013 60.56536      177.8  0.000000       0.000000 3385.934       114.9013 ?        ?        155.5804 2.643378 ?              ?        0.28 
1 1 1 -11 9  15 o 150.7351 1.822119  3176.622       76.73651 49.30643      157.5  3074.649       148.8999 3213.499       89.54337 148.1202 3.598067 151.5860 2.114285 -3.465790      4.173282 0.27 
1 1 1 -11 9  16 o 166.8833 1.757379  3894.115       81.93874 53.82996      -58.4  3837.844       127.1257 3934.107       107.1707 165.5625 2.748277 167.6842 2.287562 -2.121704      3.575747 0.34 
1 1 1 -11 9  17 o 82.86880 1.177943  959.7675       27.27257 26.47027      -112.7 1017.738       43.25318 921.5100       35.13772 85.30737 1.814766 81.18655 1.549097 4.120827       2.386017 0.09 
1 1 1 -11 9  18 o 48.16776 0.9785818 324.2292       13.16935 51.13533      -6.6   316.2321       17.19324 335.5812       20.48469 47.54589 1.295505 48.96883 1.499031 -1.422947      1.981269 0.10 
1 1 1 -11 9  19 o 55.08216 1.156850  424.0827       17.80323 22.01415      32.6   471.8582       26.54443 385.0201       24.00221 58.06239 1.637954 52.44339 1.640151 5.618999       2.317971 0.05 
1 1 1 -11 9  20 o 86.61457 1.389953  1048.980       33.63582 44.32672      -164.0 1051.776       36.94855 1035.450       81.27407 86.72173 1.524961 85.78976 3.397547 0.9319687      3.724088 0.16 
1 1 1 -11 9  21 o 135.9977 1.536942  2587.100       58.39827 67.84953      75.6   2592.066       74.63653 2579.261       93.77760 136.0719 1.963234 135.6502 2.474388 0.4217072      3.158621 0.37 
1 1 1 -11 9  22 o 80.60206 1.209096  908.4186       27.22813 23.62886      68.1   1001.665       35.53856 775.8885       42.36833 84.61584 1.503271 74.39781 2.040236 10.21803       2.534243 0.08 
1 1 1 -11 9  23 o 171.1781 1.821343  4104.012       87.10651 48.40268      -133.8 4204.022       113.5015 3960.701       135.8681 173.1026 2.346860 167.8288 2.897612 5.273788       3.728794 0.35 
1 1 1 -11 9  24 o 58.10802 1.171534  472.2910       19.01962 14.47035      -163.9 469.3987       23.02007 478.5124       33.76172 57.91221 1.422740 58.37348 2.073426 -0.4612656     2.514615 0.04 
1 1 1 -11 9  25 o 48.14046 1.207461  324.5185       16.22748 50.93536      9.2    313.2453       19.12559 353.4926       30.66164 47.27124 1.449842 50.11031 2.195396 -2.839069      2.630932 0.13 
1 1 1 -11 9  26 o 68.92774 1.229481  665.3690       23.67699 34.39983      161.3  680.9407       28.81388 632.9942       41.54671 69.69032 1.479852 67.00326 2.222446 2.687065       2.670062 0.14 
1 1 1 -11 9  27 o 29.93799 1.817925  126.6288       15.13414 24.04626      -149.9 146.4182       19.61157 97.49356       23.79605 32.12078 2.198579 25.87574 3.371670 6.245041       4.025159 0.05 
1 1 1 -11 9  28 o 26.03924 1.465684  95.64437       10.61996 33.74697      20.6   97.90315       11.87332 86.60814       23.74813 26.31744 1.622687 24.17817 3.627352 2.139275       3.973764 0.07 
1 1 1 -11 9  29 o 7.377111 2.578812  7.022305       6.546072 27.16773      -132.2 5.789420       6.693810 34.03121       31.33037 7.047907 2.590058 15.41753 5.613334 -8.369621      6.182064 0.02 
1 1 1 -11 9  30 o 33.93047 1.335930  162.6833       12.63964 3.964933      107.2  161.5492       14.22173 166.9468       27.57452 33.75795 1.511710 33.63875 2.964275 0.1191978      3.327491 0.01 
1 1 1 -11 9  31 o 26.45271 1.529543  99.83337       11.25607 25.06549      4.6    126.5366       12.76463 6.467506       23.86824 29.78718 1.539016 10.58959 4.532403 19.19759       4.786570 0.07 
1 1 1 -11 9  32 o 16.45825 1.883865  39.62651       8.506616 23.12528      136.1  42.68272       9.438734 26.40522       19.63175 17.03152 2.023058 12.67150 4.463089 4.360019       4.900196 0.05 
1 1 1 -11 9  33 o 9.223626 2.693731  13.34820       7.373533 19.86891      -43.2  16.88985       8.163871 -2.332530      17.17815 10.30921 2.773896 8.038741 3.623195 2.270472       4.563118 0.02 
1 1 1 -11 9  34 o 6.590862 3.135059  -13.30863      15.78233 6.582312      -119.4 0.000000       0.000000 -13.30863      15.78233 ?        ?        6.590862 3.135059 ?              ?        0.00 
1 1 1 -11 9  35 o 7.084164 2.885122  5.308303       8.981466 17.90322      123.1  12.94110       10.83967 -11.40864      16.04178 8.985076 3.296952 6.685499 3.174516 2.299577       4.576838 0.02 
1 1 1 -11 9  36 o 7.758938 3.324644  5.668875       12.86941 2.787762      -81.6  8.992482       14.57224 -6.111104      27.43429 8.482637 3.582479 8.665191 4.125048 -0.1825533     5.463531 0.00 
1 1 1 -11 10 1  o 94.17875 1.451975  1239.187       38.20524 206.3505      167.1  1320.030       56.28890 1170.131       52.02356 97.19647 2.072819 91.51192 2.034753 5.684555       2.904617 0.31 
1 1 1 -11 10 2  o 424.3341 5.156996  25189.01       611.3861 78.40302      -73.8  25390.73       755.8499 24807.26       1039.800 425.8741 6.352483 420.5286 8.850007 5.345520       10.89388 0.49 
1 1 1 -11 10 3  o 266.7444 2.910992  9944.100       216.9437 116.4139      14.2   10242.73       316.2956 9678.806       298.1199 270.6556 4.182783 263.1068 4.055535 7.548798       5.826066 0.46 
1 1 1 -11 10 4  o 161.5378 1.940458  3646.000       87.57680 21.94314      113.9  3835.635       129.7719 3487.409       118.6753 165.6673 2.803710 157.9708 2.688887 7.696442       3.884701 0.06 
1 1 1 -11 10 5  f 93.11858 1.650745  1211.490       42.94644 118.1393      -104.0 1212.290       78.20715 1211.144       51.38779 93.08425 3.011142 93.10225 1.975554 -0.1799774E-01 3.601359 0.19 
1 1 1 -11 10 6  o 183.8095 2.134514  4721.008       109.6170 102.7663      -110.2 4861.301       159.8354 4596.428       150.6185 186.4937 3.067595 181.3450 2.972775 5.148697       4.271713 0.33 
1 1 1 -11 10 7  o 299.6030 3.718328  12550.56       311.2466 110.6695      26.0   13072.03       561.5044 12319.27       373.9545 305.4717 6.579174 296.7667 4.510169 8.705017       7.976663 0.54 
1 1 1 -11 10 8  o 128.2085 1.651019  2296.686       59.13979 132.4950      120.2  2255.281       83.38400 2338.597       83.89090 127.0345 2.349364 129.3604 2.321148 -2.325867      3.302610 0.33 
1 1 1 -11 10 9  o 181.7896 1.880022  4617.949       95.48669 76.89007      -120.0 4749.312       155.6872 4538.739       120.8950 184.3133 3.023330 180.2067 2.401191 4.106567       3.860860 0.30 
1 1 1 -11 10 10 o 114.0775 3.033373  1820.918       96.59420 110.8102      -91.1  0.000000       0.000000 1820.918       96.59420 ?        ?        114.0775 3.033373 ?              ?        0.29 
1 1 1 -11 10 11 o 125.7001 2.289315  2208.650       80.39924 25.98903      51.3   0.000000       0.000000 2208.650       80.39924 ?        ?        125.7001 2.289315 ?              ?        0.09 
1 1 1 -11 10 12 o 386.9982 3.661953  20963.29       395.9429 84.72012      -170.7 21865.77       654.7091 20442.89       497.1617 394.6045 5.938484 381.9306 4.659104 12.67386       7.548036 0.68 
1 1 1 -11 10 13 o 130.6626 2.348084  2387.407       85.71873 16.51849      -8.2   0.000000       0.000000 2387.407       85.71873 ?        ?        130.6626 2.348084 ?              ?        0.07 
1 1 1 -11 10 14 o 81.59489 1.209438  930.3665       27.57132 55.33762      92.1   937.5769       46.65298 926.4965       34.17871 81.88484 2.039225 81.41750 1.502544 0.4673462      2.532997 0.17 
1 1 1 -11 10 15 o 88.99112 1.556646  1107.064       38.70325 27.78041      -115.7 0.000000       0.000000 1107.064       38.70325 ?        ?        88.99112 1.556646 ?              ?        0.10 
1 1 1 -11 10 16 f 62.97616 1.066772  554.2343       18.76975 47.07233      95.7   515.5425       28.00974 585.7706       25.28740 60.70005 1.653156 64.73450 1.398162 -4.034451      2.165128 0.12 
1 1 1 -11 10 17 o 158.6551 2.205585  3522.487       97.76616 53.03042      -75.7  0.000000       0.000000 3522.487       97.76616 ?        ?        158.6551 2.205585 ?              ?        0.34 
1 1 1 -11 10 18 o 62.14880 1.007168  539.7914       17.48822 30.03784      73.6   532.0378       23.25020 549.8936       26.53898 61.69070 1.348951 62.71130 1.514703 -1.020603      2.028299 0.08 
1 1 1 -11 10 19 o 54.43776 1.028319  414.1818       15.64009 25.25913      -134.7 439.7814       20.53625 378.8284       24.13349 56.08643 1.310547 52.01590 1.662767 4.070526       2.117151 0.06 
1 1 1 -11 10 20 o 65.00316 1.067233  590.6157       19.38227 65.51549      6.3    634.9163       25.86962 533.9246       29.26462 67.38391 1.374114 61.75376 1.697778 5.630150       2.184180 0.18 
1 1 1 -11 10 21 o 93.10207 1.581824  1212.677       41.14608 33.16440      83.2   1212.677       41.14608 0.000000       0.000000 93.10207 1.581824 ?        ?        ?              ?        0.13 
1 1 1 -11 10 22 o 25.73683 1.288357  92.87115       9.234621 46.21839      -59.9  81.34291       10.46348 133.4849       19.63955 24.05934 1.565112 30.76962 2.301207 -6.710279      2.783007 0.05 
1 1 1 -11 10 23 o 68.46736 1.184451  655.6418       22.65748 76.25968      119.8  670.3396       27.96309 627.5480       38.66031 69.21027 1.446118 66.87056 2.071781 2.339714       2.526566 0.23 
1 1 1 -11 10 24 f 35.45584 1.262743  176.1270       12.48877 18.95586      -18.8  182.7876       14.51460 157.1369       24.50837 36.10513 1.441782 33.31330 2.655169 2.791828       3.021367 0.03 
1 1 1 -11 10 25 o 41.87023 1.220950  245.6052       14.26757 22.53881      -121.7 221.4373       16.27930 325.6632       29.62906 39.72873 1.469159 48.07344 2.211909 -8.344704      2.655366 0.05 
1 1 1 -11 10 26 o 25.46259 1.949102  91.74186       13.76049 11.81932      52.4   87.98080       16.69282 99.71687       24.30749 24.84189 2.436409 26.22952 3.396630 -1.387636      4.180094 0.02 
1 1 1 -11 10 27 o 20.62185 1.639084  60.18855       9.366003 6.039866      -40.7  59.78796       10.21194 62.31029       23.50229 20.52546 1.798924 20.29978 4.278980 0.2256794      4.641746 0.01 
1 1 1 -11 10 28 o 29.04227 1.421743  118.9110       11.50113 30.58083      -54.6  124.7862       13.02026 98.04823       24.53531 29.72270 1.573514 25.75906 3.499613 3.963642       3.837086 0.08 
1 1 1 -11 10 29 o 12.94660 2.100443  24.45349       7.337487 14.37758      95.5   21.07718       7.772651 52.09840       22.24108 11.92514 2.415785 18.19214 4.420002 -6.267007      5.037106 0.02 
1 1 1 -11 10 30 o 15.34317 2.004492  34.22659       8.387445 4.799014      129.3  37.13798       8.661131 -9.668913      33.63057 15.99929 1.979797 10.93605 4.984531 5.063245       5.363315 0.01 
1 1 1 -11 10 31 f 19.74783 1.702324  56.19598       9.300716 3.801457      5.4    62.53532       10.23811 26.25567       22.24980 20.81113 1.777823 12.94189 4.727604 7.869236       5.050831 0.01 
1 1 1 -11 10 32 o 6.262766 2.467833  3.788530       6.350430 9.213298      68.7   2.658566       6.827899 11.03064       17.28572 6.136224 2.509302 9.884192 4.011015 -3.747968      4.731262 0.01 
1 1 1 -11 10 33 o 12.93920 2.787776  26.68431       9.780350 17.10424      -141.8 33.89753       11.95086 12.05609       17.01885 14.46216 3.053676 9.751178 3.971432 4.710979       5.009711 0.03 
1 1 1 -11 10 34 o 9.003511 2.970149  13.05227       8.669604 7.429018      49.1   19.08374       10.01779 -4.941488      17.30301 10.64159 3.148445 7.593879 3.503197 3.047709       4.710105 0.01 
1 1 1 -11 10 35 o 18.34613 2.812828  55.07304       13.95866 5.299401      83.5   54.77642       16.18146 55.93570       27.59551 17.73524 3.389170 15.21232 5.296290 2.522915       6.287858 0.01 
1 1 1 -11 10 36 o 12.87820 3.855304  32.49745       14.95154 9.716493      -81.3  21.63713       17.65997 59.98431       28.09514 10.52851 4.125415 15.13456 5.338411 -4.606056      6.746679 0.02 
1 1 1 -11 11 1  o 267.9297 3.376218  10036.20       252.7331 86.42246      -137.4 10183.58       314.6437 9768.218       424.2903 269.8328 4.173625 264.1280 5.749603 5.704834       7.104722 0.40 
1 1 1 -11 11 2  o 339.8813 3.626621  16151.78       344.3819 85.41256      -150.6 16481.92       497.5412 15848.13       477.1573 343.1781 5.189178 336.5285 5.074915 6.649597       7.258260 0.48 
1 1 1 -11 11 3  o 185.1933 2.152080  4792.542       111.3511 112.1506      49.3   4939.479       162.1477 4661.404       153.1829 187.9801 3.087366 182.6153 3.002357 5.364792       4.306504 0.36 
1 1 1 -11 11 4  o 171.7678 2.029763  4122.740       97.40872 113.6020      71.9   4287.403       142.9254 3979.915       133.1111 175.1382 2.920907 168.7442 2.823414 6.393967       4.062433 0.35 
1 1 1 -11 11 5  o 180.7879 2.111389  4567.264       106.6469 196.7695      -169.6 4426.011       147.6177 4721.483       154.2435 177.9429 2.969251 183.7851 3.003901 -5.842270      4.223728 0.57 
1 1 1 -11 11 6  o 336.5330 5.073307  15851.95       477.0123 65.28606      30.6   0.000000       0.000000 15851.95       477.0123 ?        ?        336.5330 5.073307 ?              ?        0.42 
1 1 1 -11 11 7  o 217.4951 2.441731  6611.408       148.3741 21.94231      -169.7 6983.803       221.3643 6307.627       199.9337 223.4754 3.545415 212.3922 3.369277 11.08318       4.891011 0.10 
1 1 1 -11 11 8  o 190.1430 1.949826  5052.381       103.5826 66.62405      -4.2   5049.174       164.7225 5054.479       133.2181 190.0307 3.102546 190.1603 2.507451 -0.1295624     3.989123 0.28 
1 1 1 -11 11 9  o 151.9181 1.649387  3224.979       70.00726 57.19825      113.4  3141.096       109.4753 3283.015       91.05954 149.8963 2.614053 153.2641 2.126543 -3.367874      3.369786 0.21 
1 1 1 -11 11 10 o 246.7943 2.431787  8514.791       167.6762 87.06779      83.5   9386.560       291.9512 8085.695       204.8269 258.9514 4.035349 240.4443 3.049031 18.50719       5.057729 0.50 
1 1 1 -11 11 11 o 277.2595 3.480201  10758.37       269.5886 65.98513      -127.2 11092.06       340.9502 10201.72       440.3557 281.3848 4.336901 269.5439 5.847407 11.84085       7.280170 0.47 
1 1 1 -11 11 12 o 147.4053 1.820022  3037.188       74.95502 54.25141      8.2    3152.762       110.3603 2938.223       102.1231 150.1340 2.631015 144.9433 2.521825 5.190659       3.644426 0.24 
1 1 1 -11 11 13 o 83.93661 1.516407  984.7109       35.56132 114.5336      172.7  0.000000       0.000000 984.7109       35.56132 ?        ?        83.93661 1.516407 ?              ?        0.33 
1 1 1 -11 11 14 o 66.68391 1.158914  621.4165       21.59152 31.97412      -141.1 610.4188       37.49715 626.8718       26.40912 66.03466 2.034858 66.97002 1.411441 -0.9353561     2.476451 0.09 
1 1 1 -11 11 15 o 124.2733 1.474160  2158.910       51.18389 64.87061      66.3   2231.655       86.37166 2119.537       63.54327 126.2735 2.448208 123.1107 1.847408 3.162743       3.067025 0.32 
1 1 1 -11 11 16 o 154.6280 2.157823  3345.488       93.22123 68.23050      -143.5 0.000000       0.000000 3345.488       93.22123 ?        ?        154.6280 2.157823 ?              ?        0.41 
1 1 1 -11 11 17 o 100.5340 1.283225  1412.824       36.04348 54.18419      -45.7  1589.387       59.89972 1312.609       45.12772 106.5808 2.011569 96.88129 1.667219 9.699509       2.612667 0.23 
1 1 1 -11 11 18 o 53.79072 1.223649  404.4632       18.38972 66.22320      -142.5 437.7223       24.73840 363.3846       27.49316 55.92391 1.584899 50.92446 1.935882 4.999447       2.501908 0.16 
1 1 1 -11 11 19 o 83.52649 1.116153  975.2006       26.04706 37.28466      -25.5  974.6819       34.82474 975.8592       39.24179 83.48418 1.493045 83.52236 1.681648 -0.3817749E-01 2.248805 0.14 
1 1 1 -11 11 20 o 88.11473 1.218970  1085.522       30.00905 72.60033      36.4   1132.419       38.61026 1013.966       47.69272 89.97606 1.535907 85.10072 2.005894 4.875343       2.526385 0.27 
1 1 1 -11 11 21 o 65.27902 1.290439  595.9326       23.53542 60.47255      -26.0  615.4857       31.83365 572.3600       34.95280 66.29134 1.720228 63.90004 1.960126 2.391304       2.607925 0.17 
1 1 1 -11 11 22 o 67.91430 1.422253  645.3346       26.98664 49.68143      -140.4 645.3346       26.98664 0.000000       0.000000 67.91430 1.422253 ?        ?        ?              ?        0.15 
1 1 1 -11 11 23 o 71.66183 1.191679  718.3251       23.85932 50.70091      117.4  728.5495       29.40901 698.6367       40.81026 72.14666 1.458993 70.55015 2.072678 1.596512       2.534690 0.17 
1 1 1 -11 11 24 o 46.77760 1.196071  306.3818       15.61886 7.386716      -158.2 312.1151       18.43504 291.7977       29.40217 47.19347 1.399689 45.50293 2.320414 1.690536       2.709880 0.02 
1 1 1 -11 11 25 o 25.11398 1.908502  89.11066       13.29092 38.70905      -53.8  68.73082       15.87523 136.8731       24.30317 21.90781 2.647260 30.98228 2.839154 -9.074471      3.881853 0.06 
1 1 1 -11 11 26 o 87.68208 1.300053  1077.967       31.84805 5.554207      17.2   1071.268       38.84800 1091.697       55.61688 87.32883 1.592209 87.88077 2.267069 -0.5519333     2.770331 0.04 
1 1 1 -11 11 27 o 22.92593 1.549353  74.26494       9.865740 26.12085      133.7  87.85233       11.05108 20.92439       21.89603 24.93587 1.594598 12.83695 4.689776 12.09892       4.953457 0.05 
1 1 1 -11 11 28 o 16.09525 2.686320  38.09110       11.65450 6.631628      150.0  37.36974       13.57834 40.10949       22.71290 15.79619 3.186739 16.07156 4.737053 -0.2753677     5.709201 0.01 
1 1 1 -11 11 29 o 26.85792 1.450362  102.1433       10.84290 20.52147      83.5   111.4172       12.12180 65.01891       24.25291 28.02660 1.554138 20.26549 4.409128 7.761110       4.675014 0.06 
1 1 1 -11 11 30 o 26.11722 1.483443  97.04826       10.78000 18.12270      -141.5 107.4637       12.09912 56.94368       23.74166 27.45280 1.584181 18.53469 4.605150 8.918110       4.870014 0.05 
1 1 1 -11 11 31 o 27.46440 1.559694  108.0494       11.91877 17.90764      -30.5  113.2434       12.69254 69.30374       34.66620 28.08959 1.624233 18.92632 5.910523 9.163279       6.129634 0.06 
1 1 1 -11 11 32 o 4.673730 2.160433  -4.630322      6.629032 17.94028      44.3   -0.1804304     7.204257 -29.20490      16.93002 5.652857 2.455026 5.958650 2.928375 -0.3057928     3.821326 0.01 
1 1 1 -11 11 33 o 14.63564 2.224565  32.69896       8.810376 17.60740      -158.7 45.64554       10.33840 -1.646660      16.83882 17.36018 2.179424 7.925811 3.578396 9.434364       4.189846 0.03 
1 1 1 -11 11 34 o 10.38289 3.579712  18.75915       12.59288 8.363972      -98.4  12.03003       14.23216 43.02599       27.02703 9.147079 3.664993 13.76127 5.175886 -4.614196      6.342079 0.01 
1 1 1 -11 11 35 o 21.22422 2.564251  72.27129       14.89772 24.59336      44.4   68.50158       16.95774 85.02074       31.18604 20.06477 3.126862 18.49676 5.574932 1.568012       6.391958 0.07 
1 1 1 -11 12 1  o 145.1657 2.111124  2944.990       85.62261 102.1126      -145.8 2894.788       103.2478 3055.552       153.2218 143.9091 2.567920 147.7566 3.714559 -3.847458      4.515769 0.30 
1 1 1 -11 12 2  o 112.8822 2.204936  1780.811       69.53964 71.84716      -1.4   0.000000       0.000000 1780.811       69.53964 ?        ?        112.8822 2.204936 ?              ?        0.17 
1 1 1 -11 12 3  o 119.8483 1.612654  2006.981       53.99878 78.06119      -145.9 1935.147       74.95814 2084.475       77.85587 117.6707 2.280026 122.1264 2.281766 -4.455704      3.225674 0.20 
1 1 1 -11 12 4  o 190.8741 2.529226  5092.380       134.8794 51.55595      135.6  5102.772       233.1424 5087.153       165.3617 190.9615 4.369831 190.7488 3.102860 0.2126160      5.359400 0.21 
1 1 1 -11 12 5  o 44.48375 1.816269  276.9738       22.52569 81.14947      -36.0  0.000000       0.000000 276.9738       22.52569 ?        ?        44.48375 1.816269 ?              ?        0.08 
1 1 1 -11 12 6  o 125.1500 1.638299  2188.554       57.28419 139.3549      170.0  2317.231       85.18154 2082.312       77.40046 128.7581 2.367883 122.0598 2.269657 6.698318       3.279971 0.38 
1 1 1 -11 12 7  f 70.03037 1.301248  685.2238       25.45993 9.573786      102.8  640.7514       36.20796 728.7166       35.80695 67.68543 1.916618 72.21305 1.774765 -4.527618      2.612128 0.02 
1 1 1 -11 12 8  o 129.1008 1.656008  2329.063       59.73133 76.84808      6.3    2919.962       145.1279 2208.554       65.53980 144.4649 3.595655 125.7109 1.866041 18.75391       4.051030 0.25 
1 1 1 -11 12 9  o 195.0589 1.995780  5317.998       108.7650 49.97971      -57.9  5623.155       182.2449 5149.177       135.5522 200.4872 3.253554 191.9064 2.528170 8.580765       4.120347 0.26 
1 1 1 -11 12 10 o 206.0094 3.326671  5939.111       191.4731 124.7705      166.5  5939.111       191.4731 0.000000       0.000000 206.0094 3.326671 ?        ?        ?              ?        0.59 
1 1 1 -11 12 11 o 119.6609 1.807563  2001.493       60.43051 47.65036      -5.1   0.000000       0.000000 2001.493       60.43051 ?        ?        119.6609 1.807563 ?              ?        0.17 
1 1 1 -11 12 12 o 86.91302 1.398812  1055.709       33.96684 81.48381      78.6   955.4468       47.63869 1159.391       48.44415 82.66127 2.062752 91.06362 1.904082 -8.402351      2.807218 0.26 
1 1 1 -11 12 13 o 94.37087 1.686478  1245.066       44.46615 53.79552      11.3   1250.524       56.70709 1236.353       71.65171 94.55482 2.146559 93.94160 2.732874 0.6132202      3.475100 0.20 
1 1 1 -11 12 14 o 63.40726 1.152958  561.8734       20.42506 54.37000      -145.1 614.8729       37.44895 539.4318       24.36867 66.27099 2.024954 62.12188 1.404030 4.149105       2.464090 0.14 
1 1 1 -11 12 15 o 125.3198 1.669155  2196.003       58.44229 34.89029      132.0  2627.775       148.3135 2116.637       63.58706 136.7462 3.885933 123.0210 1.850029 13.72516       4.303845 0.18 
1 1 1 -11 12 16 f 61.86128 1.760986  535.6510       30.40490 48.47786      -42.5  0.000000       0.000000 535.6510       30.40490 ?        ?        61.86128 1.760986 ?              ?        0.13 
1 1 1 -11 12 17 o 39.44543 1.184207  217.6816       13.03596 44.99487      163.4  245.0958       17.50954 183.5890       19.52617 41.84015 1.500287 36.17168 1.939224 5.668468       2.451826 0.08 
1 1 1 -11 12 18 o 66.36717 1.023139  615.6039       18.97137 48.76554      94.9   648.9163       25.90928 577.0991       27.85545 68.12627 1.361225 64.23750 1.552068 3.888771       2.064425 0.14 
1 1 1 -11 12 19 o 119.4121 1.441927  1994.152       48.10637 32.30631      -96.5  2074.102       75.20157 1938.773       62.58753 121.6914 2.211853 117.6941 1.903366 3.997292       2.918064 0.17 
1 1 1 -11 12 20 o 53.14779 1.190985  394.9352       17.68489 49.09947      -91.4  426.0888       20.07617 287.0309       37.36340 55.19960 1.301770 45.11018 2.981281 10.08941       3.253097 0.12 
1 1 1 -11 12 21 o 56.75751 1.124386  450.4233       17.82992 29.84793      52.1   502.3120       22.38943 360.4698       29.47921 59.92640 1.337254 50.67616 2.086562 9.250244       2.478304 0.08 
1 1 1 -11 12 22 o 49.43785 1.144407  341.8127       15.80705 9.085582      -66.7  365.5399       19.09723 290.1890       28.16905 51.09691 1.338873 45.42704 2.226238 5.669868       2.597829 0.02 
1 1 1 -11 12 23 o 46.51443 1.274459  302.9785       16.54683 26.41939      72.9   300.2776       17.89348 318.9232       43.47590 46.29629 1.384925 47.40194 3.303452 -1.105648      3.582013 0.06 
1 1 1 -11 12 24 o 22.37953 2.102015  70.98518       12.98923 19.57583      -88.2  58.51382       14.42908 124.2846       29.82928 20.21082 2.616667 29.33671 3.723054 -9.125889      4.550613 0.02 
1 1 1 -11 12 25 o 65.37492 1.206293  598.6188       22.03307 23.63650      93.4   591.2161       26.28544 616.1089       40.40339 64.93154 1.448935 66.08763 2.191229 -1.156090      2.626956 0.10 
1 1 1 -11 12 26 o 30.39158 1.357558  129.8791       11.49807 19.13702      143.2  141.8826       13.07336 88.88039       24.16112 31.74888 1.477887 24.58624 3.626059 7.162645       3.915667 0.05 
1 1 1 -11 12 27 o 18.01731 1.744380  46.21288       8.671247 5.756183      54.2   49.36508       9.480991 30.08795       21.44352 18.60646 1.848215 14.29842 4.668712 4.308041       5.021232 0.01 
1 1 1 -11 12 28 o 32.40678 1.362151  148.1220       12.30558 11.73402      -143.6 167.7629       14.09222 85.06065       25.25109 34.46630 1.466790 23.63977 3.963342 10.82654       4.226056 0.03 
1 1 1 -11 12 29 f 16.66394 2.706084  41.32505       12.16700 11.53898      13.6   50.88855       14.54051 18.99137       22.22037 18.44553 2.918485 12.19396 4.668129 6.251565       5.505360 0.02 
1 1 1 -11 12 30 o 5.766351 2.352854  2.133253       5.986807 15.08606      -121.6 2.635428       6.266767 -3.113467      20.25629 5.992717 2.421148 8.914830 3.982673 -2.922113      4.660863 0.01 
1 1 1 -11 12 31 o 25.44205 1.938451  94.33104       13.67528 14.56612      41.7   101.9981       16.86451 79.60954       23.36867 26.22831 2.325478 22.00917 3.945239 4.219141       4.579602 0.05 
1 1 1 -11 12 32 o 25.40492 1.562175  93.34068       11.03451 7.291710      -159.4 114.0048       12.95826 38.82849       21.04676 28.02329 1.662543 14.45812 4.617196 13.56517       4.907397 0.02 
1 1 1 -11 12 33 o 24.18787 1.784040  86.29779       11.97143 14.62395      150.4  86.71232       12.98589 83.95129       30.89590 24.12910 1.942688 19.80055 5.425245 4.328550       5.762579 0.05 
1 1 1 -11 12 34 o 7.930014 3.265420  7.201144       11.66563 18.37235      -45.9  3.333297       13.16004 21.38886       25.20455 7.596756 3.308459 10.98035 4.677382 -3.383599      5.729207 0.02 
1 1 1 -11 12 35 o 7.614078 3.350802  3.616245       13.81467 7.338355      130.4  3.616245       13.81467 0.000000       0.000000 7.614078 3.350802 ?        ?        ?              ?        0.01 
1 1 1 -11 13 1  o 14.95024 2.345296  31.99769       9.474160 82.24188      -156.9 30.17216       13.87060 33.59423       12.97151 14.39952 3.485567 15.21806 3.154533 -0.8185358     4.701091 0.03 
1 1 1 -11 13 2  o 230.4047 2.574343  7421.481       165.7176 67.45811      16.6   7641.714       241.3820 7225.134       227.9173 233.7049 3.696802 227.2556 3.589648 6.449295       5.152855 0.36 
1 1 1 -11 13 3  o 169.5607 2.838093  4020.012       134.4506 65.49347      -132.8 3865.273       182.1575 4205.204       199.2774 166.1964 3.922966 173.3354 4.114908 -7.138962      5.685256 0.27 
1 1 1 -11 13 4  o 162.6807 1.952427  3698.652       88.74047 139.0856      11.2   3702.063       126.0937 3695.306       124.9107 162.7193 2.773596 162.5720 2.750065 0.1473389      3.905853 0.50 
1 1 1 -11 13 5  o 176.2728 2.069384  4342.846       101.9148 26.54767      87.0   4451.870       147.8289 4244.091       140.6942 178.4235 2.965490 174.2146 2.890551 4.208908       4.141186 0.12 
1 1 1 -11 13 6  o 154.2898 1.878679  3326.983       80.98428 68.01206      125.6  3410.049       117.5925 3252.042       111.6932 156.1670 2.695130 152.5098 2.621308 3.657150       3.759651 0.27 
1 1 1 -11 13 7  o 217.7187 2.182281  6626.133       132.7447 76.70056      -75.4  7003.846       222.0337 6416.025       165.5992 223.7158 3.552315 214.1959 2.767173 9.519867       4.502909 0.42 
1 1 1 -11 13 8  o 123.8782 1.445382  2144.427       50.02514 46.08027      -134.9 2116.722       79.87881 2162.305       64.16673 123.0438 2.323598 124.3808 1.846485 -1.336967      2.967932 0.16 
1 1 1 -11 13 9  o 95.24128 2.960337  1270.346       78.67732 15.96904      -149.5 1270.346       78.67732 0.000000       0.000000 95.24128 2.960337 ?        ?        ?              ?        0.05 
1 1 1 -11 13 10 o 185.7536 1.928183  4823.751       100.0682 19.72628      -46.6  5498.241       178.8836 4516.546       120.7249 198.1796 3.230731 179.7035 2.404526 18.47614       4.027328 0.12 
1 1 1 -11 13 11 o 77.33337 1.191129  835.7227       25.73573 60.78596      -20.5  803.3493       43.13134 853.6208       32.07036 75.76859 2.039333 78.15019 1.468801 -2.381607      2.513216 0.18 
1 1 1 -11 13 12 o 58.40033 1.656656  477.1892       27.00346 64.63042      -137.0 0.000000       0.000000 477.1892       27.00346 ?        ?        58.40033 1.656656 ?              ?        0.15 
1 1 1 -11 13 13 f 119.5776 1.442915  1998.767       48.20604 40.22170      57.4   2223.349       85.86484 1895.401       58.25274 126.0408 2.438335 116.4242 1.790863 9.616638       3.025338 0.20 
1 1 1 -11 13 14 o 57.29337 1.988275  459.7183       31.77846 32.25502      -45.1  521.5446       65.60353 440.7634       36.32465 60.82508 3.880651 56.07183 2.323743 4.753250       4.523189 0.08 
1 1 1 -11 13 15 o 120.8023 1.827687  2041.154       61.68617 28.38095      -164.7 2243.921       114.8099 1958.864       73.14007 126.4476 3.252510 118.3076 2.212748 8.139969       3.933837 0.15 
1 1 1 -11 13 16 o 27.43045 1.116565  105.3391       8.539241 26.15992      122.0  103.0577       12.20096 107.5296       11.95541 27.09833 1.618919 27.68711 1.551733 -0.5887852     2.242493 0.03 
1 1 1 -11 13 17 o 85.79607 1.086517  1028.849       26.04442 15.85138      -98.1  936.4673       34.14884 1157.303       40.26762 81.83383 1.493593 90.96667 1.584393 -9.132835      2.177412 0.06 
1 1 1 -11 13 18 o 159.9141 1.566221  3576.851       69.97623 14.80874      111.3  3464.060       95.16948 3709.597       103.2458 157.2823 2.165743 162.7417 2.270717 -5.459351      3.137928 0.10 
1 1 1 -11 13 19 o 88.25870 1.218679  1089.114       30.05091 32.99891      162.4  1105.340       37.87463 1061.542       49.37223 88.89187 1.525020 87.06731 2.029630 1.824562       2.538717 0.13 
1 1 1 -11 13 20 o 62.52465 1.262489  546.7031       22.05412 10.19200      122.1  592.4559       30.10265 493.6915       32.40267 65.04202 1.657884 59.33916 1.957146 5.702858       2.564955 0.03 
1 1 1 -11 13 21 o 128.2507 1.489909  2301.842       53.38636 34.97456      -146.6 2369.162       68.96358 2201.168       84.33410 130.0403 1.898152 125.2342 2.410290 4.806114       3.067976 0.21 
1 1 1 -11 13 22 f 35.74046 1.202399  178.8874       11.98949 20.22381      -13.2  195.9569       14.03133 132.7047       23.07960 37.39744 1.345099 30.59579 2.728551 6.801647       3.042085 0.04 
1 1 1 -11 13 23 o 39.02380 1.670468  213.8259       18.17075 60.83139      39.0   250.3643       25.59366 176.6895       25.80224 42.16063 2.180179 35.32388 2.633384 6.836750       3.418756 0.13 
1 1 1 -11 13 24 o 68.23293 1.212801  651.8823       23.12036 49.10978      179.0  676.2861       28.13481 601.1265       40.57497 69.46413 1.449681 65.30782 2.226989 4.156303       2.657264 0.20 
1 1 1 -11 13 25 o 48.34934 1.402137  328.2234       18.92051 7.672420      0.3    328.2234       18.92051 0.000000       0.000000 48.34934 1.402137 ?        ?        ?              ?        0.03 
1 1 1 -11 13 26 o 8.277379 2.591925  9.684875       6.661874 8.873690      95.6   11.42692       7.077456 -3.855466      19.73161 8.894361 2.650075 9.095964 4.003717 -0.2016029     4.801317 0.01 
1 1 1 -11 13 27 o 24.82737 1.466519  87.08672       10.12722 8.396837      26.7   87.50977       11.21913 85.22524       23.53393 24.85628 1.624421 23.89059 3.640697 0.9656830      3.986655 0.02 
1 1 1 -11 13 28 o 28.24011 1.435585  112.8129       11.28961 17.15067      -77.2  118.0629       12.54830 90.51129       25.86255 28.85868 1.562138 24.30495 3.943646 4.553732       4.241771 0.05 
1 1 1 -11 13 29 o 19.77775 1.682129  56.04301       9.206840 11.30447      -75.7  58.37798       10.11251 44.73097       22.25814 20.14749 1.815969 16.46405 4.640540 3.683445       4.983207 0.03 
1 1 1 -11 13 30 o 6.748157 3.274399  -27.32492      19.29942 24.42063      104.9  0.000000       0.000000 -27.32492      19.29942 ?        ?        6.748157 3.274399 ?              ?        0.02 
1 1 1 -11 13 31 o 13.64602 2.209102  28.00393       8.134655 1.844854      21.7   34.34909       9.001789 -0.2522422     18.99610 15.14983 2.190210 8.725892 3.880146 6.423937       4.455620 0.00 
1 1 1 -11 13 32 f 5.822549 2.448599  1.659225       6.761360 5.103672      -35.3  2.968112       7.381183 -5.166916      16.85631 6.304931 2.596974 7.609678 3.491157 -1.304747      4.351143 0.00 
1 1 1 -11 13 33 o 6.887127 3.054374  -0.3057506E-01 11.69282 7.043353      120.3  5.407710       12.95414 -23.94789      27.16651 7.943503 3.367316 7.998669 3.882043 -0.5516577E-01 5.138976 0.01 
1 1 1 -11 13 34 o 6.611982 2.972001  -0.9670126     11.46916 12.72507      -137.6 -0.3921058     12.83422 -3.246524      25.55592 7.000456 3.145479 8.770530 4.116133 -1.770074      5.180404 0.01 
1 1 1 -11 13 35 o 9.425213 3.700934  15.51441       14.23832 19.60398      -4.0   15.51441       14.23832 0.000000       0.000000 9.425213 3.700934 ?        ?        ?              ?        0.03 
1 1 1 -11 14 1  o 201.3127 2.649031  5667.534       148.9941 100.4242      15.3   5564.924       252.2093 5722.541       184.6613 199.2742 4.530009 202.2300 3.268281 -2.955780      5.585932 0.47 
1 1 1 -11 14 2  o 106.9393 1.530476  1598.118       45.72721 103.7710      162.4  1609.966       65.49756 1586.852       63.86926 107.3153 2.184504 106.5435 2.145626 0.7717743      3.061988 0.28 
1 1 1 -11 14 3  o 90.30284 1.423480  1139.503       35.91398 26.92057      125.2  1160.664       51.90332 1120.065       49.74546 91.12294 2.038715 89.51640 1.989024 1.606544       2.848258 0.06 
1 1 1 -11 14 4  o 225.6593 2.923954  7122.819       184.3464 48.43999      108.1  7288.835       230.6418 6829.159       306.7509 228.1953 3.617600 220.6871 4.975057 7.508179       6.151278 0.28 
1 1 1 -11 14 5  o 245.8345 2.713771  8452.260       186.3918 42.19578      -46.7  8372.896       261.6553 8534.026       265.5843 244.5364 3.829792 246.8750 3.850475 -2.338654      5.430789 0.28 
1 1 1 -11 14 6  o 348.5059 3.317774  16998.38       323.0485 95.24110      135.5  16952.06       510.2868 17029.36       417.3253 347.5445 5.255247 348.6073 4.284769 -1.062836      6.780624 0.68 
1 1 1 -11 14 7  o 124.8950 1.457909  2179.915       50.87289 57.20697      -88.4  2198.607       82.37920 2168.392       64.67973 125.3903 2.351488 124.5493 1.858729 0.8409958      2.997394 0.21 
1 1 1 -11 14 8  o 30.38034 1.404268  129.2604       11.88713 33.62352      -70.6  122.8234       20.16494 132.6885       14.71595 29.53110 2.466536 30.76243 1.719046 -1.231329      3.006480 0.03 
1 1 1 -11 14 9  o 35.83598 1.140856  179.6337       11.40794 59.17882      172.2  244.5913       23.07436 158.6196       13.12412 41.77809 1.982490 33.66024 1.398587 8.117851       2.426172 0.08 
1 1 1 -11 14 10 o 67.73263 1.251481  641.1385       23.68280 39.32534      -107.8 598.6972       50.89839 652.8660       26.75554 65.34057 2.794567 68.34580 1.401170 -3.005234      3.126161 0.10 
1 1 1 -11 14 11 o 128.6821 1.498773  2314.718       53.88462 35.59927      84.6   2412.877       91.15021 2261.985       66.80860 131.3080 2.484595 127.1843 1.880131 4.123741       3.115784 0.18 
1 1 1 -11 14 12 o 64.06677 1.286805  573.6854       23.03330 50.27568      -107.0 700.2943       65.21304 555.6396       24.62013 70.60319 3.315231 63.04812 1.397679 7.555069       3.597814 0.14 
1 1 1 -11 14 13 o 22.70677 1.404551  72.35000       8.866916 71.57973      112.4  74.40881       21.62160 71.93375       9.722041 22.76947 3.511555 22.63024 1.546953 0.1392269      3.837197 0.07 
1 1 1 -11 14 14 o 93.40709 1.299600  1219.597       33.91566 19.08843      14.1   1144.119       56.47399 1262.176       42.41661 90.41431 2.235633 95.00819 1.597953 -4.593872      2.748001 0.08 
1 1 1 -11 14 15 o 148.0870 2.552175  3071.740       105.5938 34.71825      -17.5  3248.434       157.5385 2927.601       142.2876 152.0596 3.708191 144.3943 3.527006 7.665329       5.117661 0.23 
1 1 1 -11 14 16 o 103.9221 1.301134  1509.843       37.77815 55.44067      150.3  1601.171       61.02827 1453.105       48.10238 106.9586 2.042230 101.9238 1.689197 5.034798       2.650300 0.25 
1 1 1 -11 14 17 o 114.2254 1.253145  1824.108       39.99217 18.79346      47.1   1767.155       54.40309 1891.069       58.98988 112.3876 1.732585 116.2525 1.816204 -3.864883      2.510069 0.09 
1 1 1 -11 14 18 o 80.83137 1.174830  913.4430       26.53175 34.18076      -16.9  941.6249       33.69955 867.4921       43.03143 82.05061 1.470048 78.71728 1.956613 3.333336       2.447320 0.12 
1 1 1 -11 14 19 o 49.99255 1.039743  349.3784       14.52252 21.29512      121.0  353.3328       18.27535 342.6028       23.92244 50.24780 1.302880 49.44431 1.734409 0.8034935      2.169255 0.05 
1 1 1 -11 14 20 o 70.08974 1.140630  686.9431       22.33623 62.11597      -171.2 693.7046       27.60678 674.1276       38.00670 70.41591 1.403247 69.33779 1.963889 1.078117       2.413704 0.20 
1 1 1 -11 14 21 f 78.72520 1.363057  867.2215       29.98049 38.24410      -80.5  999.9316       42.66270 737.7447       42.13978 84.48131 1.807494 72.50111 2.082510 11.98019       2.757514 0.14 
1 1 1 -11 14 22 o 34.55289 1.212798  167.2547       11.68987 47.14538      -67.5  178.1790       13.50045 134.5235       23.36859 35.65238 1.357824 30.78640 2.745612 4.865976       3.063017 0.09 
1 1 1 -11 14 23 o 63.24504 1.168675  559.8303       20.65052 18.50837      47.7   563.4675       24.79951 551.6048       37.29371 63.42412 1.399516 62.60466 2.135277 0.8194580      2.553047 0.07 
1 1 1 -11 14 24 o 62.35287 1.191586  544.5626       20.75834 20.34716      141.1  557.9371       24.88782 513.9877       37.62962 63.08007 1.412160 60.33541 2.236139 2.744663       2.644714 0.09 
1 1 1 -11 14 25 o 62.79832 1.204638  552.9396       21.13565 18.90631      -20.5  585.5236       25.54190 482.1682       37.64266 64.57689 1.415680 58.30973 2.315222 6.267159       2.713743 0.10 
1 1 1 -11 14 26 o 43.18726 1.411221  262.5280       17.00504 10.44969      1.7    262.5280       17.00504 0.000000       0.000000 43.18726 1.411221 ?        ?        ?              ?        0.04 
1 1 1 -11 14 27 o 45.97815 1.431884  298.1647       18.37132 19.42070      -132.5 298.1647       18.37132 0.000000       0.000000 45.97815 1.431884 ?        ?        ?              ?        0.08 
1 1 1 -11 14 28 o 10.07280 2.513871  15.24156       7.051723 11.58212      -131.2 15.87376       7.425666 9.434567       22.50517 10.27018 2.589028 10.94532 4.524090 -0.6751423     5.212529 0.01 
1 1 1 -11 14 29 o 5.864408 2.476602  0.9514177      6.963659 13.48152      43.2   -1.077464      7.418155 16.00319       20.20511 5.642454 2.470094 11.29075 4.416040 -5.648296      5.059918 0.01 
1 1 1 -11 14 30 o 32.62773 1.414383  151.9005       12.86269 14.90189      128.9  162.6544       14.98801 121.8420       25.05795 33.66829 1.597913 27.97454 3.267532 5.693756       3.637319 0.06 
1 1 1 -11 14 31 o 9.367212 3.374346  13.05935       11.28247 19.79491      -55.6  7.486396       14.63012 21.23726       17.72255 8.805529 3.644401 11.41021 4.210733 -2.604678      5.568836 0.02 
1 1 1 -11 14 32 o 6.677339 2.973024  -1.001214      11.18887 11.33348      -156.7 -5.764466      12.50911 18.05831       25.02250 6.453466 2.977651 11.04125 4.680212 -4.587784      5.547143 0.01 
1 1 1 -11 14 33 o 11.40696 3.466619  23.16448       12.02361 16.94622      47.6   17.89306       13.41781 44.64925       27.08840 10.14189 3.676256 13.82915 5.185909 -3.687260      6.356769 0.03 
1 1 1 -11 14 34 o 9.853821 3.780901  17.35936       14.59905 8.603930      -134.1 17.35936       14.59905 0.000000       0.000000 9.853821 3.780901 ?        ?        ?              ?        0.01 
1 1 1 -11 15 1  o 80.59305 1.384132  907.7032       31.16635 129.6433      109.4  949.2142       45.30821 870.4202       42.93890 82.39902 1.968086 78.90561 1.947745 3.493408       2.768948 0.33 
1 1 1 -11 15 2  o 210.7105 2.390863  6209.329       140.7510 72.43200      115.5  6235.402       200.0431 6183.767       198.0756 211.0314 3.392857 210.1586 3.373440 0.8728638      4.784514 0.45 
1 1 1 -11 15 3  o 103.0798 1.498505  1484.980       43.15611 52.82404      -119.8 1491.792       61.58368 1478.406       60.49480 103.2924 2.133962 102.8291 2.105675 0.4632874      2.997942 0.18 
1 1 1 -11 15 4  o 152.3007 1.869278  3242.575       79.54018 99.72166      -120.9 3323.397       115.2565 3169.080       109.9076 154.1302 2.676498 150.5143 2.613601 3.615936       3.740930 0.46 
1 1 1 -11 15 5  o 124.3926 1.906968  2163.216       66.27483 33.52677      116.7  2172.768       81.53491 2144.615       113.7790 124.6428 2.341345 123.7197 3.294573 0.9231033      4.041795 0.15 
1 1 1 -11 15 6  o 122.5275 1.614570  2098.448       55.27153 62.64690      149.3  2031.963       77.72118 2166.477       78.61802 120.5347 2.307897 124.4634 2.260839 -3.928673      3.230756 0.27 
1 1 1 -11 15 7  o 54.09156 1.127409  408.8564       17.03813 45.32367      -84.0  418.4993       29.61051 404.0833       20.83241 54.67514 1.941489 53.75281 1.388325 0.9223366      2.386803 0.09 
1 1 1 -11 15 8  o 62.45664 1.131421  545.1064       19.74302 56.75541      -104.7 506.0473       32.95753 566.9681       24.65672 60.12546 1.964576 63.69150 1.385616 -3.566044      2.404058 0.14 
1 1 1 -11 15 9  o 60.11943 1.277849  505.1365       21.46373 27.35564      -85.6  451.5752       32.53801 546.3975       28.55846 56.78526 2.054285 62.49606 1.636987 -5.710800      2.626750 0.07 
1 1 1 -11 15 10 o 170.4963 1.804744  4064.810       85.96889 63.94266      17.8   4198.221       142.1732 3987.915       107.9373 173.1303 2.939232 168.8252 2.288354 4.305084       3.725003 0.41 
1 1 1 -11 15 11 o 28.52700 1.654054  114.1646       13.12653 74.52869      -167.1 150.9825       41.49705 110.0709       13.83705 32.42761 4.718594 27.99965 1.777990 4.427959       5.042458 0.09 
1 1 1 -11 15 12 o 106.5748 1.484676  1587.901       44.20760 44.70426      28.3   1758.088       97.83874 1544.243       49.55464 111.9492 3.131162 105.0877 1.687803 6.861572       3.557086 0.20 
1 1 1 -11 15 13 o 40.29958 1.191881  227.1941       13.40499 45.71069      -169.5 235.9432       28.22600 224.6461       15.23241 40.97489 2.477160 40.06398 1.362813 0.9109077      2.827292 0.08 
1 1 1 -11 15 14 o 88.55494 1.365080  1096.334       33.77395 24.26989      -54.2  1153.280       71.83678 1080.175       38.26698 90.66498 2.839437 87.88959 1.558389 2.775391       3.238978 0.10 
1 1 1 -11 15 15 o 62.84700 1.468935  552.3033       25.79277 38.47575      115.3  482.0133       43.95425 589.2191       31.85374 58.58256 2.692680 64.87578 1.759009 -6.293221      3.216308 0.11 
1 1 1 -11 15 16 o 128.0659 1.656289  2294.276       59.26256 83.44878      116.2  2549.476       128.1772 2224.890       66.83509 134.6589 3.409686 126.0874 1.897238 8.571442       3.901983 0.44 
1 1 1 -11 15 17 o 29.05867 1.744016  118.5837       14.09399 48.35195      153.9  118.5837       14.09399 0.000000       0.000000 29.05867 1.744016 ?        ?        ?              ?        0.06 
1 1 1 -11 15 18 o 126.2265 1.341992  2228.318       47.32727 40.36434      -54.4  2297.764       67.04228 2159.332       66.81999 128.1091 1.873086 124.1823 1.925910 3.926872       2.686556 0.23 
1 1 1 -11 15 19 o 121.2598 1.331912  2056.757       45.12355 28.54440      98.4   2119.624       62.81964 1989.743       64.85785 123.0282 1.827596 119.1794 1.947828 3.848801       2.670981 0.16 
1 1 1 -11 15 20 o 66.15293 1.296940  612.2281       23.97065 74.75762      -77.8  585.6908       31.40723 649.2542       37.09835 64.64232 1.740593 68.03320 1.953767 -3.390884      2.616653 0.23 
1 1 1 -11 15 21 o 40.74292 1.142754  232.3818       12.99531 30.79192      -149.5 237.7018       15.17222 217.7298       25.17916 41.19262 1.320018 39.30694 2.302861 1.885681       2.654358 0.07 
1 1 1 -11 15 22 o 32.04387 1.215148  143.9155       10.85919 39.67691      127.0  148.5297       12.37417 128.4565       22.64930 32.54046 1.364098 30.06226 2.726249 2.478203       3.048474 0.07 
1 1 1 -11 15 23 o 22.42785 1.809156  71.10526       11.24026 32.74417      3.5    83.24693       13.28087 40.44821       21.10340 24.25304 1.977108 16.46598 4.472427 7.787058       4.889946 0.05 
1 1 1 -11 15 24 o 12.86735 2.066453  23.92433       7.177476 7.756356      -166.4 25.84391       7.711930 11.49743       19.62190 13.37106 2.136223 11.10049 4.348833 2.270562       4.845183 0.01 
1 1 1 -11 15 25 o 22.38831 1.459782  70.75657       9.081241 14.99599      -73.5  69.86591       10.02541 74.82824       21.43537 22.21846 1.626282 22.49277 3.526822 -0.2743149     3.883718 0.03 
1 1 1 -11 15 26 o 22.52556 1.497085  71.79098       9.368309 10.47751      134.2  79.11381       10.32324 37.61279       22.30237 23.63632 1.572176 15.61149 4.716497 8.024823       4.971628 0.02 
1 1 1 -11 15 27 o 27.53878 1.550009  107.5337       11.87773 10.32491      -70.9  107.5337       11.87773 0.000000       0.000000 27.53878 1.550009 ?        ?        ?              ?        0.03 
1 1 1 -11 15 28 o 27.83999 1.880838  111.2795       14.54369 26.04944      88.4   115.7099       17.85413 102.5419       25.07335 28.21308 2.284575 25.84392 3.567569 2.369162       4.236371 0.08 
1 1 1 -11 15 29 o 20.44913 1.704591  60.30405       9.650314 9.818155      -143.6 67.62362       10.73305 29.41742       22.04782 21.62735 1.792353 13.38693 4.728474 8.240419       5.056777 0.02 
1 1 1 -11 15 30 o 5.499904 2.350763  0.5025831      6.404721 7.049668      10.5   4.267591       6.863065 -24.89402      17.82473 6.529268 2.567747 6.454386 3.135320 0.7488203E-01  4.052599 0.00 
1 1 1 -11 15 31 o 7.247105 2.667219  7.026095       7.102894 8.863714      -48.2  10.11037       7.790276 -8.173727      17.29401 8.214930 2.816155 7.438134 3.455977 0.7767959      4.458084 0.01 
1 1 1 -11 15 32 o 10.10448 3.456269  17.23342       11.73269 4.038606      6.3    21.54299       13.26683 1.765536       25.13424 11.06333 3.675117 9.372005 4.285929 1.691324       5.645855 0.01 
1 1 1 -11 15 33 o 18.18878 2.770727  54.08038       13.63604 8.057769      17.9   49.16974       15.46150 71.27075       28.92849 16.70474 3.427851 17.18115 5.404170 -0.4764080     6.399626 0.02 
1 1 1 -11 16 1  o 121.2864 1.637106  2056.322       55.47530 41.31150      46.3   2070.079       79.15040 2043.039       77.77552 121.6504 2.328781 120.8551 2.303389 0.7953720      3.275488 0.18 
1 1 1 -11 16 2  o 116.4322 1.867639  1895.395       60.75429 24.40928      40.0   1997.567       112.6004 1853.434       72.15908 119.3655 3.379773 115.1144 2.243626 4.251152       4.056689 0.10 
1 1 1 -11 16 3  o 86.51254 1.408745  1046.049       34.05040 16.04635      108.8  1024.497       48.09727 1067.704       48.21200 85.59488 2.011230 87.38274 1.974780 -1.787865      2.818652 0.05 
1 1 1 -11 16 4  o 167.6450 1.783768  3929.260       83.54871 68.85776      -51.6  4104.499       138.2535 3828.447       104.8625 171.2310 2.889900 165.4394 2.268666 5.791580       3.674012 0.40 
1 1 1 -11 16 5  o 51.39008 1.238530  369.0737       17.78265 79.12987      84.4   354.3558       27.13933 380.1465       23.53993 50.30344 1.934644 52.12284 1.618426 -1.819405      2.522330 0.15 
1 1 1 -11 16 6  o 149.5410 1.643685  3126.237       68.67361 15.78061      -152.0 3142.780       110.7169 3115.892       87.54993 149.8484 2.644544 149.2587 2.099450 0.5897522      3.376581 0.09 
1 1 1 -11 16 7  o 82.84386 1.612005  959.4562       37.31106 40.64105      -175.4 930.2421       46.06079 1015.207       63.62999 81.55550 2.021470 85.11909 2.678953 -3.563591      3.356059 0.14 
1 1 1 -11 16 8  o 96.06408 1.285542  1289.790       34.50310 63.97515      51.8   1229.925       55.53360 1327.428       44.03311 93.76807 2.119776 97.44150 1.617427 -3.673431      2.666368 0.25 
1 1 1 -11 16 9  o 68.02420 1.162403  646.6872       22.09179 36.30377      98.9   709.9288       40.36311 619.6396       26.39656 71.21258 2.030770 66.57944 1.419045 4.633133       2.477442 0.10 
1 1 1 -11 16 10 o 53.38521 1.241056  398.3346       18.51071 35.64040      -118.4 414.9821       48.93428 395.5547       19.99661 54.31209 3.239543 53.17913 1.346958 1.132957       3.508410 0.08 
1 1 1 -11 16 11 o 97.19459 1.315075  1320.499       35.71112 24.30691      -19.5  1311.205       61.23556 1325.289       43.96049 96.79214 2.264398 97.35509 1.616192 -0.5629501     2.782009 0.10 
1 1 1 -11 16 12 o 44.87621 1.191957  281.6839       14.93148 47.61401      74.7   233.0499       30.03622 297.6476       17.20843 40.70216 2.655800 46.12389 1.336789 -5.421726      2.973260 0.10 
1 1 1 -11 16 13 o 51.75697 1.229439  374.4522       17.77815 6.237603      156.5  330.5725       39.82697 385.3714       19.86738 48.46700 2.955217 52.48507 1.355995 -4.018070      3.251466 0.02 
1 1 1 -11 16 14 o 122.2872 1.874431  2092.413       64.04150 29.54913      90.8   2253.469       118.0257 2025.207       76.24106 126.6403 3.338662 120.2620 2.269079 6.378319       4.036754 0.16 
1 1 1 -11 16 15 o 45.64369 1.489838  291.6692       18.97354 41.44873      20.7   285.5031       35.03162 294.2289       22.57066 45.03304 2.798137 45.82358 1.766275 -0.7905464     3.308973 0.08 
1 1 1 -11 16 16 o 52.13610 1.245998  380.0465       18.14959 9.663396      -23.3  425.6766       39.82065 368.0819       20.39072 55.03654 2.597007 51.28229 1.424542 3.754257       2.962054 0.02 
1 1 1 -11 16 17 o 80.86393 1.172070  914.2525       26.48008 39.80381      -36.1  866.9618       32.66947 1004.829       45.21284 78.72415 1.485331 84.71437 1.910266 -5.990219      2.419778 0.15 
1 1 1 -11 16 18 o 56.68937 1.353546  449.5309       21.43806 15.46319      124.4  449.5309       21.43806 0.000000       0.000000 56.68937 1.353546 ?        ?        ?              ?        0.04 
1 1 1 -11 16 19 o 87.45637 1.971453  1072.018       48.17134 36.64986      -160.4 1214.200       69.39252 939.7732       66.92365 92.90845 2.676082 81.66835 2.937806 11.24010       3.973930 0.16 
1 1 1 -11 16 20 o 81.21964 1.380191  923.2267       31.31923 18.13513      44.6   1009.902       43.72613 831.9138       44.88060 84.88503 1.843738 76.97860 2.088716 7.906425       2.786055 0.08 
1 1 1 -11 16 21 o 25.86805 1.275306  93.88749       9.188572 12.94966      -155.2 89.97382       10.24280 110.0177       20.79444 25.30480 1.454922 27.81219 2.710442 -2.507395      3.076247 0.02 
1 1 1 -11 16 22 o 67.21155 1.166062  632.3829       21.89658 10.54647      121.1  624.5043       26.32944 650.0529       39.43080 66.75898 1.411631 67.95788 2.079199 -1.198898      2.513119 0.04 
1 1 1 -11 16 23 o 42.85918 1.172492  257.5297       14.02672 16.33439      -67.4  264.9290       16.29966 236.4096       27.53792 43.44665 1.344418 40.82014 2.425539 2.626507       2.773211 0.05 
1 1 1 -11 16 24 o 5.080339 2.346976  -6.192349      7.806077 16.27538      153.5  -1.892935      8.682581 -24.31977      17.82839 6.085489 2.667960 6.803897 3.262367 -0.7184081     4.214386 0.01 
1 1 1 -11 16 25 o 44.04376 1.211355  272.5675       14.89204 33.17731      36.2   279.6650       17.21773 251.4897       29.67124 44.57463 1.384216 41.88939 2.547291 2.685238       2.899094 0.14 
1 1 1 -11 16 26 o 36.49930 1.261969  187.6377       12.84962 17.12477      -167.2 191.3894       14.58481 174.6249       27.16256 36.82281 1.420326 34.64114 2.831191 2.181679       3.167486 0.06 
1 1 1 -11 16 27 o 36.01069 1.789046  185.0113       17.94328 13.57040      -10.0  219.2359       23.79513 139.8973       27.31965 39.00809 2.192167 30.56590 3.248804 8.442188       3.919225 0.05 
1 1 1 -11 16 28 o 33.73932 1.527032  162.2534       14.35714 11.59811      74.0   162.2534       14.35714 0.000000       0.000000 33.73932 1.527032 ?        ?        ?              ?        0.05 
1 1 1 -11 16 29 o 7.637764 2.610967  8.241408       6.695321 8.207951      -109.2 8.762993       7.150366 4.530343       19.07283 7.864108 2.697947 9.364752 4.030559 -1.500644      4.850188 0.01 
1 1 1 -11 16 30 o 11.49649 2.493036  20.56456       7.776543 9.128843      -24.3  25.56984       8.685515 0.3359381      17.46082 12.84413 2.510388 8.392097 3.726549 4.452029       4.493241 0.01 
1 1 1 -11 16 31 o 15.04951 3.110847  37.39001       12.64762 4.434235      176.5  41.47338       14.55048 24.76907       25.58079 15.61914 3.428553 11.81269 4.846778 3.806446       5.936853 0.01 
1 1 1 -11 16 32 o 8.453827 3.300024  10.24850       11.26513 3.737694      85.4   10.82981       12.78540 8.230893       23.81923 8.736806 3.482729 9.604826 4.302801 -0.8680201     5.535657 0.00 
1 1 1 -11 17 1  o 33.75755 1.453333  159.5799       13.67503 52.17996      -28.2  171.8033       19.77755 148.3827       18.92917 34.99051 2.031812 32.50436 2.095556 2.486145       2.918838 0.07 
1 1 1 -11 17 2  o 84.46600 1.414658  997.2104       33.38444 41.44069      70.6   983.6368       47.52281 1010.436       46.90865 83.86451 2.028211 85.00177 1.975214 -1.137260      2.831097 0.13 
1 1 1 -11 17 3  f 183.8159 2.149033  4726.231       110.3664 54.51468      105.1  4676.904       222.7247 4742.286       127.0637 182.4811 4.368574 184.0892 2.470485 -1.608093      5.018738 0.36 
1 1 1 -11 17 4  f 184.0241 2.139258  4737.026       109.9889 42.85476      -32.1  4720.703       156.7091 4752.874       154.4118 183.5804 3.055323 184.2138 3.000182 -0.6333923     4.282066 0.30 
1 1 1 -11 17 5  o 64.48782 1.951910  582.1371       35.12758 15.02780      -32.8  582.1371       35.12758 0.000000       0.000000 64.48782 1.951910 ?        ?        ?              ?        0.04 
1 1 1 -11 17 6  o 161.9303 1.742330  3666.429       78.82597 82.33886      65.0   3871.275       132.1220 3553.216       98.22215 166.2630 2.844256 159.3657 2.205992 6.897308       3.599471 0.48 
1 1 1 -11 17 7  o 172.5704 1.823673  4164.632       87.92738 92.31286      149.1  4139.353       140.1520 4181.041       112.9127 171.9029 2.918134 172.8507 2.338088 -0.9477997     3.739273 0.55 
1 1 1 -11 17 8  f 149.9180 2.632697  3147.052       110.2720 58.63117      19.6   3114.753       157.9374 3177.774       154.0324 148.9108 3.799294 150.4834 3.663639 -1.572647      5.277962 0.36 
1 1 1 -11 17 9  o 35.78811 1.217679  179.2220       12.15764 46.52349      179.8  165.5053       25.38406 183.3051       13.84945 34.27322 2.672012 36.18583 1.372369 -1.912605      3.003839 0.07 
1 1 1 -11 17 10 o 115.6571 1.419353  1870.085       45.86415 15.83221      -167.7 1884.540       76.83908 1862.084       57.16397 116.0230 2.370431 115.3844 1.773228 0.6385803      2.960284 0.08 
1 1 1 -11 17 11 o 83.45399 1.253316  973.5389       29.22258 26.29322      110.6  967.3764       51.79123 976.4171       35.39505 83.10181 2.232691 83.56487 1.516031 -0.4630508     2.698751 0.10 
1 1 1 -11 17 12 o 26.79982 1.356651  100.6712       10.12502 35.02718      102.4  82.81644       24.97516 104.1827       11.07603 23.97352 3.859791 27.25736 1.459743 -3.283838      4.126601 0.05 
1 1 1 -11 17 13 o 42.37357 1.895475  251.7519       22.38326 46.05215      -40.6  198.0380       34.38960 291.2323       29.48321 37.40871 3.324967 45.54220 2.324820 -8.133492      4.057116 0.09 
1 1 1 -11 17 14 o 118.2734 1.840578  1957.558       60.82082 14.56155      158.7  2026.213       109.3834 1926.833       73.17585 120.0612 3.263929 117.2932 2.232976 2.768044       3.954670 0.08 
1 1 1 -11 17 15 o 93.53362 1.409603  1223.516       36.83623 6.954433      -44.6  1275.884       78.12203 1208.544       41.77133 95.28905 2.937912 92.94364 1.608599 2.345413       3.349465 0.03 
1 1 1 -11 17 16 o 92.24350 1.622879  1190.638       41.82468 42.32302      -56.2  1215.155       75.56175 1179.808       50.21946 92.97091 2.912596 91.78801 1.958282 1.182899       3.509713 0.18 
1 1 1 -11 17 17 o 74.60683 1.057640  778.1985       22.04588 24.63568      128.6  730.3984       29.47017 838.9400       33.22089 72.25269 1.459882 77.42904 1.535665 -5.176353      2.118850 0.09 
1 1 1 -11 17 18 o 59.97557 1.312433  503.2256       21.99188 25.68028      40.8   431.7877       36.81744 542.8531       27.42125 55.41248 2.383703 62.25223 1.577871 -6.839756      2.858622 0.08 
1 1 1 -11 17 19 o 63.30193 1.306386  560.6934       23.10465 25.76898      5.1    573.0312       24.83402 481.2495       63.01718 63.98776 1.389119 58.14597 3.901660 5.841789       4.141570 0.08 
1 1 1 -11 17 20 o 46.17014 1.240959  298.5383       15.99320 28.80443      146.5  313.6938       17.55561 224.5831       38.78069 47.31972 1.329209 39.65495 3.537417 7.664772       3.778904 0.08 
1 1 1 -11 17 21 o 25.53534 1.323842  91.56615       9.412461 6.947580      83.0   94.91665       10.58968 78.96004       20.54086 25.98466 1.464592 23.38613 3.229908 2.598536       3.546453 0.01 
1 1 1 -11 17 22 o 50.81328 1.332270  362.1712       18.89756 8.010153      175.3  404.2051       24.31846 298.0952       30.02503 53.63055 1.624853 45.89241 2.349523 7.738140       2.856642 0.03 
1 1 1 -11 17 23 o 11.58874 2.144307  19.56782       6.687142 25.60306      -28.9  20.47606       7.176753 13.58444       18.42046 11.84068 2.251670 11.18804 4.258241 0.6526480      4.816911 0.02 
1 1 1 -11 17 24 f 49.67855 1.188134  346.3357       16.49093 14.43634      -6.4   368.4544       19.50122 290.8177       30.89577 51.18536 1.364875 45.12424 2.459937 6.061123       2.813214 0.07 
1 1 1 -11 17 25 o 19.57172 2.047012  54.98964       11.02801 12.78567      -175.3 48.89240       12.92294 71.32812       21.15437 18.28868 2.602473 21.78125 3.602003 -3.492575      4.443793 0.03 
1 1 1 -11 17 26 o 29.08691 1.860240  120.8398       15.03817 22.24281      54.3   137.1943       19.04374 93.74793       24.51057 30.85886 2.223739 24.83394 3.640697 6.024920       4.266110 0.07 
1 1 1 -11 17 27 o 20.68395 1.596250  61.17907       9.153232 25.01068      -120.5 64.11852       10.11863 47.94223       21.47242 21.13637 1.728571 17.05366 4.457623 4.082712       4.781042 0.06 
1 1 1 -11 17 28 o 30.01481 1.412097  128.4486       11.80841 10.70545      -43.9  154.3086       13.62390 50.35163       23.67574 32.86774 1.487469 16.92427 4.791485 15.94346       5.017060 0.04 
1 1 1 -11 17 29 o 17.37510 1.915027  44.40705       9.142352 14.18058      159.4  44.82241       9.607772 40.42877       29.73420 17.41267 2.011866 14.58038 5.440240 2.832287       5.800329 0.03 
1 1 1 -11 17 30 o 6.759284 2.968701  0.4579513E-01  10.79416 5.141245      -24.2  8.547093       12.38099 -26.88886      22.03780 8.503692 3.414514 7.126691 3.467445 1.377000       4.866424 0.00 
1 1 1 -11 17 31 o 18.71535 2.519466  54.98795       12.83966 11.24029      -83.8  60.57077       14.58092 35.71177       27.09373 19.44871 2.760874 12.91353 5.094668 6.535177       5.794659 0.03 
1 1 1 -11 18 1  o 32.38631 2.078031  147.3239       18.70366 37.95826      136.7  0.000000       0.000000 147.3239       18.70366 ?        ?        32.38631 2.078031 ?              ?        0.05 
1 1 1 -11 18 2  o 180.3100 2.446953  4550.398       123.2696 47.49141      55.5   4743.908       157.3958 4243.398       198.2490 184.0048 3.061634 173.8260 4.082117 10.17874       5.102674 0.32 
1 1 1 -11 18 3  o 41.89099 1.149846  245.4338       13.44498 26.12966      -61.5  320.1424       25.07810 215.2987       15.92745 47.80773 1.881197 39.21777 1.456154 8.589954       2.378926 0.04 
1 1 1 -11 18 4  o 104.3154 1.532178  1521.300       44.65486 107.1899      153.8  1704.497       68.83829 1388.204       58.67525 110.3698 2.232384 99.61330 2.108273 10.75650       3.070563 0.41 
1 1 1 -11 18 5  o 81.80310 1.365112  935.3970       31.19958 52.94066      -30.5  1072.690       73.62859 905.3499       34.44489 87.44159 3.018348 80.47190 1.532039 6.969688       3.384902 0.18 
1 1 1 -11 18 6  o 59.64771 1.345975  497.3322       22.43063 30.56362      90.1   550.4828       34.56631 458.6709       29.48063 62.69999 1.975682 57.23660 1.845952 5.463390       2.703860 0.08 
1 1 1 -11 18 7  o 54.24908 1.264202  411.3593       19.16107 73.51692      138.9  448.0203       46.40509 403.8241       21.03826 56.46463 2.951815 53.72800 1.402717 2.736626       3.268153 0.17 
1 1 1 -11 18 8  o 92.33267 1.283378  1191.702       33.10708 108.5256      -67.2  1315.046       59.08233 1135.245       39.97220 96.93518 2.181551 90.10381 1.587830 6.831367       2.698216 0.42 
1 1 1 -11 18 9  o 144.1774 1.823913  2907.763       73.47034 48.50277      105.2  3117.021       112.2765 2751.057       97.16055 149.1567 2.694234 140.1584 2.481189 8.998230       3.662676 0.31 
1 1 1 -11 18 10 o 44.80585 1.342981  280.9168       16.79287 49.03741      92.5   313.6860       31.45419 267.8530       19.86010 47.26857 2.389496 43.73302 1.628246 3.535549       2.891518 0.11 
1 1 1 -11 18 11 o 53.50568 1.177448  400.1812       17.60161 25.13429      -94.6  432.4250       36.03796 390.0796       20.17123 55.51972 2.328452 52.80249 1.368464 2.717236       2.700811 0.06 
1 1 1 -11 18 12 o 35.21179 1.425872  173.6611       13.99846 33.84670      -125.0 167.0988       27.84333 175.8809       16.19391 34.39038 2.925578 35.42149 1.640800 -1.031105      3.354286 0.06 
1 1 1 -11 18 13 o 119.5916 1.853040  2001.629       61.91504 43.15417      0.6    2140.796       113.9685 1943.358       73.74686 123.3869 3.309005 117.7878 2.240952 5.599121       3.996421 0.23 
1 1 1 -11 18 14 o 58.53249 1.261239  479.0521       20.62553 50.29034      23.7   498.2459       46.03645 474.2318       23.07053 59.52251 2.775924 58.23005 1.418076 1.292458       3.117161 0.14 
1 1 1 -11 18 15 o 89.88676 1.605816  1130.589       40.32761 46.65501      -122.6 1197.394       75.39454 1103.816       47.72932 92.27808 2.928064 88.78349 1.924164 3.494598       3.503708 0.20 
1 1 1 -11 18 16 o 42.42422 1.312012  251.9862       15.53245 12.42930      -26.5  272.3261       37.24251 247.7033       17.08970 43.89644 3.055757 42.05081 1.456820 1.845631       3.385258 0.03 
1 1 1 -11 18 17 o 63.86389 1.115441  570.3672       19.90274 25.31528      108.2  604.8208       29.88506 542.9069       26.68025 65.72498 1.627469 62.27805 1.533360 3.446926       2.236034 0.08 
1 1 1 -11 18 18 o 45.94345 1.055047  295.1840       13.54274 51.81068      -58.5  274.7895       17.06329 329.8983       22.26180 44.28966 1.380640 48.50514 1.645093 -4.215481      2.147673 0.13 
1 1 1 -11 18 19 f 48.24605 1.101800  325.6251       14.85167 53.85986      85.7   342.4782       18.73108 297.0920       24.37234 49.44226 1.357265 45.98089 1.901284 3.461369       2.336033 0.15 
1 1 1 -11 18 20 o 34.04986 1.216261  162.5095       11.55194 22.29078      158.4  178.2914       13.50858 119.5592       22.28505 35.65252 1.358639 28.96527 2.788160 6.687241       3.101570 0.05 
1 1 1 -11 18 21 o 38.78120 1.367949  211.0855       14.79863 15.25919      163.7  211.0855       14.79863 0.000000       0.000000 38.78120 1.367949 ?        ?        ?              ?        0.04 
1 1 1 -11 18 22 o 21.69635 1.468905  66.40284       8.851634 12.42102      -135.8 72.85724       9.843618 39.13403       20.23299 22.71734 1.560386 16.09328 4.382570 6.624067       4.652067 0.02 
1 1 1 -11 18 23 o 18.25968 1.621247  47.31386       8.185023 19.64504      94.1   41.55152       8.926600 77.73615       20.51079 17.04871 1.906675 23.00242 3.284696 -5.953716      3.797978 0.03 
1 1 1 -11 18 24 o 23.28746 1.446176  76.65417       9.362801 2.807142      54.3   78.76990       10.43728 67.93638       21.18657 23.57864 1.593738 21.23645 3.705527 2.342186       4.033724 0.01 
1 1 1 -11 18 25 o 45.68017 1.654698  295.7956       21.08332 24.21723      -27.4  344.7045       30.43831 250.6898       29.23097 49.03244 2.227728 41.64508 2.524135 7.387352       3.366606 0.11 
1 1 1 -11 18 26 o 21.11748 1.559535  63.60069       9.136351 18.70274      -174.3 71.29362       10.06353 27.52853       21.79169 22.34599 1.622970 13.41146 4.703928 8.934528       4.976039 0.04 
1 1 1 -11 18 27 o 14.17939 1.987352  29.53119       7.657185 20.09890      -159.9 34.10582       8.234864 0.3146825      20.81097 15.25850 1.978189 9.327414 4.108445 5.931091       4.559885 0.04 
1 1 1 -11 18 28 o 13.66391 2.100845  27.83569       7.763673 6.901019      21.1   28.21728       8.395791 25.58401       20.39464 13.68807 2.275214 12.47307 4.530757 1.215001       5.069946 0.01 
1 1 1 -11 18 29 o 16.93039 1.842944  42.28387       8.576928 2.630502      53.2   42.20227       9.677243 42.58276       18.52013 16.77930 2.110878 15.42959 4.189270 1.349712       4.691032 0.01 
1 1 1 -11 18 30 o 16.28916 2.839402  42.75608       12.45268 5.598469      -123.8 40.55054       14.17653 50.20654       26.05575 15.43260 3.381551 15.23693 5.151570 0.1956739      6.162270 0.01 
1 1 1 -11 18 31 o 11.22950 4.772077  23.98608       26.12665 7.090648      34.4   0.000000       0.000000 23.98608       26.12665 ?        ?        11.22950 4.772077 ?              ?        0.01 
1 1 1 -11 19 1  o 156.6454 2.208580  3433.803       96.65888 77.57745      -11.7  3452.397       119.9100 3399.302       163.3342 156.9961 2.733732 155.5994 3.757149 1.396698       4.646446 0.45 
1 1 1 -11 19 2  o 99.53701 1.326314  1384.922       36.88432 39.81897      73.9   1561.860       64.23363 1297.880       45.05230 105.6477 2.176163 96.34023 1.673781 9.307503       2.745401 0.16 
1 1 1 -11 19 3  o 83.18406 1.417294  967.3419       32.93904 14.44579      54.4   1080.690       49.94241 880.0762       43.82121 87.88845 2.033887 79.31573 1.977489 8.572716       2.836752 0.05 
1 1 1 -11 19 4  o 22.00849 1.385698  67.98088       8.477338 16.27008      -131.5 182.3253       20.68016 44.88558       9.294117 36.03977 2.062425 17.81293 1.896637 18.22684       2.801933 0.02 
1 1 1 -11 19 5  o 114.2671 1.562621  1825.707       49.88679 15.03329      -114.1 1693.158       97.01841 1873.349       58.16542 109.8360 3.164839 115.7307 1.798893 -5.894684      3.640360 0.08 
1 1 1 -11 19 6  o 59.96360 1.289740  502.6263       21.60731 87.62527      -14.0  531.8570       51.57149 496.4025       23.79669 61.51901 3.009605 59.58668 1.429409 1.932327       3.331806 0.23 
1 1 1 -11 19 7  o 56.79882 1.195134  450.9397       18.96561 6.399578      -83.9  418.7289       34.72315 464.6348       22.64123 54.64254 2.279462 57.64828 1.405733 -3.005749      2.678065 0.02 
1 1 1 -11 19 8  o 77.95415 1.228433  849.4637       26.75479 61.81523      -94.1  963.2447       49.69331 803.0186       31.74924 82.92738 2.146617 75.78089 1.499557 7.146492       2.618517 0.21 
1 1 1 -11 19 9  f 31.29329 1.327340  137.1552       11.57862 55.60934      56.8   108.7904       27.65962 143.1818       12.74946 27.58195 3.681129 31.96807 1.431090 -4.386124      3.949523 0.08 
1 1 1 -11 19 10 o 68.06082 1.220123  647.5762       23.20127 72.51347      -147.7 620.4479       43.45947 658.3898       27.43852 66.51425 2.342272 68.61736 1.431251 -2.103111      2.744944 0.22 
1 1 1 -11 19 11 o 33.94912 3.121620  163.1701       29.27747 15.99267      28.2   163.1701       29.27747 0.000000       0.000000 33.94912 3.121620 ?        ?        ?              ?        0.02 
1 1 1 -11 19 12 o 50.03122 1.239871  349.9789       17.33119 68.43945      21.1   382.5169       41.08174 342.9342       19.11551 52.13384 2.831072 49.50056 1.383538 2.633278       3.151055 0.16 
1 1 1 -11 19 13 o 74.05718 1.313375  766.9689       27.17483 22.03751      -165.9 793.6796       59.47150 759.9202       30.55074 75.13636 2.838111 73.70527 1.483585 1.431091       3.202483 0.08 
1 1 1 -11 19 14 o 60.03374 1.280110  504.0332       21.47105 12.13351      154.7  475.9022       46.87192 511.5037       24.15432 58.12958 2.895168 60.46860 1.429730 -2.339020      3.228951 0.04 
1 1 1 -11 19 15 o 38.38287 1.345568  206.3446       14.40727 41.45484      -22.3  283.7844       38.35163 193.6204       15.54590 44.80411 3.082548 37.16695 1.500174 7.637161       3.428210 0.08 
1 1 1 -11 19 16 o 26.85940 1.649173  101.3982       12.31614 38.60919      108.3  0.000000       0.000000 101.3982       12.31614 ?        ?        26.85940 1.649173 ?              ?        0.05 
1 1 1 -11 19 17 o 59.71658 1.510607  499.5951       25.18306 39.05064      -40.6  0.000000       0.000000 499.5951       25.18306 ?        ?        59.71658 1.510607 ?              ?        0.13 
1 1 1 -11 19 18 o 43.09795 1.095828  260.0087       13.18430 12.75706      53.2   292.8451       17.05695 211.2714       20.78044 45.71799 1.336812 38.75752 1.925082 6.960472       2.343716 0.03 
1 1 1 -11 19 19 o 23.01969 1.317815  74.45029       8.440071 37.30317      148.1  75.76303       9.517278 69.61605       18.26368 23.20577 1.475575 21.97551 3.057347 1.230263       3.394804 0.05 
1 1 1 -11 19 20 o 23.91401 1.331747  80.39353       8.862703 5.675712      70.0   89.88419       10.05253 47.27021       18.77993 25.27889 1.429154 17.82425 3.881375 7.454639       4.136127 0.01 
1 1 1 -11 19 21 o 11.75961 2.064908  20.07051       6.536897 22.03506      -38.5  21.50857       7.062380 11.47154       17.26973 12.16587 2.156722 10.65293 4.105815 1.512942       4.637798 0.02 
1 1 1 -11 19 22 o 23.48294 1.602693  77.97854       10.45208 24.89804      -71.2  77.97854       10.45208 0.000000       0.000000 23.48294 1.602693 ?        ?        ?              ?        0.05 
1 1 1 -11 19 23 o 12.02084 2.304232  21.23611       7.457215 35.54754      129.4  22.17921       7.680012 5.685236       31.18603 12.28723 2.322229 12.21169 5.202422 0.7553959E-01  5.697187 0.04 
1 1 1 -11 19 24 o 20.32882 1.791011  59.02536       10.06844 2.680438      -89.8  61.42496       11.55166 51.43960       20.53877 20.67914 2.025352 18.15924 4.140441 2.519896       4.609262 0.01 
1 1 1 -11 19 25 o 11.74672 2.263671  20.49038       7.159793 14.25519      -163.3 21.82615       7.716732 12.22573       19.19461 12.10417 2.366695 10.75546 4.273872 1.348715       4.885410 0.02 
1 1 1 -11 19 26 o 22.44946 1.559601  72.08209       9.721242 11.47870      -23.5  76.95794       10.85979 52.41800       21.80887 23.15340 1.690436 17.73544 4.417861 5.417967       4.730229 0.03 
1 1 1 -11 19 27 o 15.84608 1.934276  36.86305       8.386218 27.99048      125.4  37.11198       9.179652 35.60693       20.62064 15.82086 2.130887 14.31926 4.569931 1.501595       5.042315 0.06 
1 1 1 -11 19 28 o 8.141210 3.121603  8.331285       9.946823 16.88829      -18.5  12.67476       11.89438 -1.771484      18.14024 9.357982 3.450246 8.321087 3.739170 1.036895       5.087788 0.02 
1 1 1 -11 19 29 o 14.90829 3.038178  36.34507       12.22478 10.11444      97.5   54.67122       14.45614 -9.657454      22.90380 18.47890 2.895047 8.306811 3.897932 10.17209       4.855427 0.02 
1 1 1 -11 19 30 o 8.773860 4.051395  -1.335085      23.22154 4.460637      177.2  0.000000       0.000000 -1.335085      23.22154 ?        ?        8.773860 4.051395 ?              ?        0.01 
1 1 1 -11 20 1  o 73.13975 1.683284  748.1513       34.39709 15.95987      -17.9  802.2441       42.02861 638.4194       59.86069 75.69438 1.989056 67.38844 3.188445 8.305939       3.757995 0.05 
1 1 1 -11 20 2  o 74.94610 1.213960  785.1315       25.41933 37.99632      -92.1  868.0583       43.96243 743.4833       31.15531 78.73856 2.000023 72.91824 1.529273 5.820313       2.517691 0.12 
1 1 1 -11 20 3  o 63.14506 1.195117  557.3383       21.08437 27.15615      -41.7  532.5003       35.71746 570.6227       26.12113 61.65006 2.076618 63.88364 1.463496 -2.233578      2.540504 0.07 
1 1 1 -11 20 4  o 95.88094 1.441484  1285.378       38.61472 72.47611      -109.9 1321.717       80.65546 1274.572       43.98307 97.04099 2.978395 95.46397 1.649055 1.577011       3.404441 0.28 
1 1 1 -11 20 5  f 87.66499 1.276068  1074.347       31.25438 18.59907      176.6  1237.289       56.52272 1002.584       37.51068 94.01630 2.151836 84.67004 1.585676 9.346252       2.672969 0.07 
1 1 1 -11 20 6  o 71.72264 1.224372  719.1013       24.53468 89.18515      48.1   806.4047       45.45147 683.2021       29.14572 75.86792 2.146425 69.89786 1.492451 5.970062       2.614297 0.27 
1 1 1 -11 20 7  o 65.38161 1.307982  597.6469       23.89286 22.90392      44.1   667.8291       57.50310 583.0018       26.26771 68.93158 2.992943 64.56931 1.456080 4.362267       3.328344 0.07 
1 1 1 -11 20 8  o 56.28214 1.285849  442.8744       20.21955 24.06692      81.7   485.2599       50.36591 434.7309       22.07664 58.71952 3.080813 55.73929 1.418776 2.980228       3.391804 0.06 
1 1 1 -11 20 9  o 115.1285 1.448205  1853.649       46.58260 6.622361      58.2   2013.173       83.95588 1782.695       55.99187 119.8477 2.507324 112.8721 1.775528 6.975624       3.072324 0.03 
1 1 1 -11 20 10 o 86.29364 1.754127  1042.062       42.29126 56.24626      -105.8 1094.987       57.22121 978.3495       62.78268 88.37029 2.319613 83.47243 2.695602 4.897858       3.556245 0.22 
1 1 1 -11 20 11 o 15.21269 2.048121  32.99127       8.484118 74.43288      71.5   -21.98088      27.92842 38.57999       8.904949 9.637580 4.447670 16.48233 1.972905 -6.844750      4.865606 0.05 
1 1 1 -11 20 12 o 52.50042 1.803391  386.3219       26.41303 19.54555      -162.1 370.6767       42.62236 396.0759       33.65405 51.27497 2.988183 53.10847 2.273362 -1.833496      3.754652 0.05 
1 1 1 -11 20 13 o 49.72499 1.283992  346.0515       17.82314 15.14140      -116.9 349.8607       42.33706 345.2310       19.64916 49.78301 3.058655 49.65582 1.417777 0.1271896      3.371270 0.04 
1 1 1 -11 20 14 o 84.42304 1.563040  997.6301       36.86736 46.93298      -95.0  0.000000       0.000000 997.6301       36.86736 ?        ?        84.42304 1.563040 ?              ?        0.20 
1 1 1 -11 20 15 o 9.236710 2.937771  11.78224       8.527462 15.82913      148.6  -7.153811      28.02587 13.71422       8.951913 10.82921 4.768916 9.845573 2.991024 0.9836378      5.629279 0.01 
1 1 1 -11 20 16 o 12.60952 1.971982  22.82892       6.719811 19.86059      87.6   28.93772       9.833540 17.47707       9.204149 14.12721 2.586688 10.95151 2.944724 3.175703       3.919484 0.01 
1 1 1 -11 20 17 o 31.24932 1.149107  136.8180       10.01547 0.1674108     60.1   145.3897       13.12618 124.8738       15.49471 32.18596 1.463521 29.77673 1.871969 2.409224       2.376165 0.00 
1 1 1 -11 20 18 o 49.65456 1.070682  345.0090       14.85355 30.46538      174.4  361.1349       19.10336 320.3549       23.62062 50.75901 1.348251 47.74507 1.773812 3.013935       2.228046 0.10 
1 1 1 -11 20 19 o 30.53745 1.448252  131.0672       12.32107 32.67812      -47.4  151.4804       15.62021 97.45011       20.04526 32.79703 1.710588 26.08145 2.794373 6.715574       3.276375 0.07 
1 1 1 -11 20 20 o 38.98853 1.184699  213.2551       12.88996 28.11175      -79.8  221.8271       15.21106 191.4193       24.27747 39.73661 1.372176 36.69633 2.380787 3.040279       2.747910 0.09 
1 1 1 -11 20 21 o 32.15581 1.255262  145.3354       11.25563 34.07978      83.5   156.0528       13.04455 114.1013       22.26890 33.29667 1.405384 28.10169 2.876882 5.194973       3.201805 0.10 
1 1 1 -11 20 22 o 18.72345 1.623719  49.80128       8.410023 19.38217      56.9   55.49387       9.395307 26.85073       18.86481 19.75297 1.719543 13.49329 4.377111 6.259681       4.702758 0.04 
1 1 1 -11 20 23 f 20.31095 1.695895  58.76818       9.535897 13.83041      56.4   62.15095       9.903298 15.69790       35.33722 20.88733 1.712027 13.60531 5.650349 7.282017       5.904022 0.03 
1 1 1 -11 20 24 o 33.06261 1.463603  154.9071       13.48632 25.62417      -164.9 173.9897       14.34023 8.840094       39.67467 35.04207 1.467975 13.22133 5.751437 21.82074       5.935822 0.10 
1 1 1 -11 20 25 o 15.98839 2.079749  37.41779       9.070265 26.96720      -23.2  31.04258       10.23526 60.73779       19.57563 14.33707 2.652902 19.62688 3.705681 -5.289808      4.557407 0.06 
1 1 1 -11 20 26 o 8.822089 2.548381  11.85408       6.632010 18.01585      55.7   9.342927       7.083048 29.70877       18.88686 8.040049 2.685697 13.30731 4.383604 -5.267261      5.140910 0.02 
1 1 1 -11 20 27 o 17.95184 1.806475  47.16170       8.937428 23.65143      139.1  52.28145       9.998475 26.80750       19.93591 18.85307 1.925189 12.52503 4.488709 6.328039       4.884143 0.06 
1 1 1 -11 20 28 o 5.955485 2.744569  -5.508099      10.58173 12.89965      -54.1  -10.74126      11.71598 17.66109       24.65199 5.752492 2.726076 11.10933 4.673900 -5.356841      5.410807 0.01 
1 1 1 -11 20 29 o 10.42288 4.516640  14.83471       24.27408 2.317407      -50.0  0.000000       0.000000 14.83471       24.27408 ?        ?        10.42288 4.516640 ?              ?        0.00 
1 1 1 -11 21 1  o 63.03561 1.951573  556.6115       34.32876 29.21361      -108.7 0.000000       0.000000 556.6115       34.32876 ?        ?        63.03561 1.951573 ?              ?        0.07 
1 1 1 -11 21 2  o 96.23106 1.453425  1294.944       39.07677 46.13981      -76.9  1420.259       83.87000 1260.198       44.16321 100.5719 2.988141 94.91621 1.665365 5.655693       3.420881 0.18 
1 1 1 -11 21 3  o 62.37609 1.723685  544.7220       30.01031 11.83318      -47.2  522.1384       36.22725 594.1139       53.57539 61.03267 2.127781 65.00985 2.957429 -3.977180      3.643328 0.03 
1 1 1 -11 21 4  o 75.49196 1.234461  796.7305       26.03687 73.76311      131.2  982.6552       48.69911 722.3118       30.81013 83.78050 2.080498 71.86504 1.534494 11.91547       2.585177 0.24 
1 1 1 -11 21 5  o 89.95087 1.301579  1131.276       32.71046 45.92772      122.2  1275.953       59.28220 1067.948       39.22151 95.45032 2.222983 87.37704 1.606631 8.073273       2.742793 0.18 
1 1 1 -11 21 6  o 82.45044 1.275287  950.4780       29.37729 80.80819      -63.4  1096.792       54.60483 890.8781       34.85072 88.49309 2.208569 79.80625 1.563018 8.686836       2.705698 0.29 
1 1 1 -11 21 7  o 100.5257 1.361824  1413.126       38.24799 38.21419      145.8  1570.540       69.63087 1345.107       45.77158 105.8688 2.354089 98.05105 1.670832 7.817780       2.886765 0.17 
1 1 1 -11 21 8  o 75.16464 1.279609  789.9904       26.87210 37.25305      -143.9 755.8821       49.56543 804.1895       31.97997 73.39458 2.420463 75.82298 1.509616 -2.428391      2.852645 0.13 
1 1 1 -11 21 9  o 84.01517 1.998354  988.4825       46.90735 18.55885      -55.7  975.1030       70.75410 998.9745       62.65573 83.25397 3.046976 84.33787 2.662390 -1.083893      4.046280 0.07 
1 1 1 -11 21 10 o 84.09206 1.377544  989.0981       32.36469 73.77209      111.7  979.4954       70.05164 991.7041       36.49300 83.43108 3.010177 84.18851 1.551479 -0.7574387     3.386481 0.29 
1 1 1 -11 21 11 o 126.9350 1.664690  2255.347       59.03717 35.87463      -59.6  2534.198       132.8328 2186.706       65.90404 134.0328 3.550308 124.9527 1.887798 9.080132       4.021003 0.22 
1 1 1 -11 21 12 o 75.47419 1.339457  796.8858       28.24478 52.12104      171.1  820.0338       63.91623 791.2686       31.48584 76.28620 3.004724 75.19424 1.498718 1.091965       3.357756 0.20 
1 1 1 -11 21 13 o 58.61704 1.431396  480.8485       23.44199 27.46067      0.7    0.000000       0.000000 480.8485       23.44199 ?        ?        58.61704 1.431396 ?              ?        0.08 
1 1 1 -11 21 14 o 20.82822 2.444297  61.76940       13.95349 24.99462      -16.0  54.46522       30.83048 63.65097       15.64784 19.22065 5.476514 21.10144 2.717187 -1.880791      6.113535 0.03 
1 1 1 -11 21 15 o 80.71425 1.368902  911.9689       30.86977 38.44376      -155.2 951.2315       66.37616 901.1329       34.87037 82.08862 2.898681 80.20908 1.556045 1.879547       3.289929 0.18 
1 1 1 -11 21 16 o 127.3198 1.931833  2275.365       68.71895 41.80087      58.1   0.000000       0.000000 2275.365       68.71895 ?        ?        127.3198 1.931833 ?              ?        0.32 
1 1 1 -11 21 17 o 24.41509 1.164520  83.63510       7.920677 46.65553      177.7  86.57491       9.580219 77.28480       14.08035 24.81929 1.387096 23.33518 2.185104 1.484104       2.588188 0.08 
1 1 1 -11 21 18 o 47.31187 1.123106  313.4551       14.84574 47.67596      -64.3  320.0309       17.83535 298.6216       26.78724 47.76279 1.337856 45.99551 2.089960 1.767281       2.481489 0.16 
1 1 1 -11 21 19 o 22.43135 1.295005  70.80972       8.081420 23.77173      -39.7  73.40108       9.161976 61.72659       17.15307 22.81934 1.444474 20.57356 3.078650 2.245781       3.400676 0.05 
1 1 1 -11 21 20 o 40.94732 1.350776  235.7567       15.43210 23.14417      28.1   256.1033       20.04561 206.1525       24.17968 42.60310 1.687436 38.05336 2.284818 4.549732       2.840393 0.09 
1 1 1 -11 21 21 o 44.03419 1.602780  273.7581       19.68564 17.86183      112.9  339.3572       29.61028 221.7977       26.35295 48.82187 2.176257 39.36351 2.407727 9.458363       3.245496 0.08 
1 1 1 -11 21 22 o 24.36671 1.379345  83.91079       9.351975 30.42196      -177.7 84.00967       10.53783 83.54416       20.29195 24.34264 1.557605 23.76054 3.132996 0.5820942      3.498828 0.08 
1 1 1 -11 21 23 o 21.57833 1.525822  66.22188       9.139512 17.39165      30.6   70.04639       10.23672 51.19514       20.29106 22.15863 1.665704 17.98393 4.126162 4.174698       4.449694 0.05 
1 1 1 -11 21 24 o 4.457504 2.061957  -4.666546      6.054382 13.99719      -50.1  -5.063310      6.411070 -1.395585      18.40782 4.564459 2.115060 8.749440 3.858507 -4.184981      4.400177 0.01 
1 1 1 -11 21 25 o 16.10519 2.140501  38.35196       9.393203 20.85780      12.5   38.35196       9.393203 0.000000       0.000000 16.10519 2.140501 ?        ?        ?              ?        0.05 
1 1 1 -11 21 26 o 14.95409 2.194682  33.51140       8.896729 11.45325      151.6  38.71402       9.466649 -5.836104      26.03416 16.10845 2.157661 9.434336 4.332124 6.674110       4.839711 0.03 
1 1 1 -11 21 27 o 9.452868 3.260606  13.99982       10.44826 12.71774      -20.2  0.8591828      12.93279 38.69407       17.72890 7.428956 3.256562 14.65795 4.145066 -7.228994      5.271316 0.02 
1 1 1 -11 21 28 o 8.253480 3.907571  -11.24634      23.96318 10.28710      -117.5 0.000000       0.000000 -11.24634      23.96318 ?        ?        8.253480 3.907571 ?              ?        0.01 
1 1 1 -11 22 1  o 114.6781 1.594962  1839.782       51.10244 65.67194      73.0   1794.946       101.7088 1854.923       59.10442 112.9764 3.225559 115.1219 1.837600 -2.145576      3.712277 0.31 
1 1 1 -11 22 2  o 62.04757 1.213408  538.2631       21.03499 41.52858      -10.1  667.9164       39.43921 486.7188       24.86719 69.03408 2.047075 58.96913 1.510598 10.06495       2.544096 0.11 
1 1 1 -11 22 3  o 125.7149 1.515410  2210.700       53.22646 17.14321      130.0  2155.002       85.34686 2246.152       68.09024 123.9863 2.463787 126.6676 1.924015 -2.681320      3.126033 0.10 
1 1 1 -11 22 4  o 77.65387 3.003678  848.1066       65.04405 20.91402      -29.9  0.000000       0.000000 848.1066       65.04405 ?        ?        77.65387 3.003678 ?              ?        0.07 
1 1 1 -11 22 5  o 36.51902 1.332970  186.7514       13.57754 58.61642      87.8   217.5263       29.47952 178.4654       15.29656 39.28207 2.702525 35.68402 1.537906 3.598053       3.109469 0.10 
1 1 1 -11 22 6  o 89.62865 1.328712  1123.462       33.27274 50.51645      -89.8  1156.640       59.10032 1108.066       40.25908 90.80785 2.331390 88.98838 1.619272 1.819466       2.838559 0.21 
1 1 1 -11 22 7  o 171.9535 2.093051  4142.445       100.5545 51.17068      -152.8 4662.765       161.8895 3815.610       128.3063 182.0896 3.182165 164.8475 2.785831 17.24216       4.229306 0.39 
1 1 1 -11 22 8  o 70.59660 1.460400  697.2650       28.80491 76.52932      -5.7   773.7101       49.96324 659.2065       35.25340 74.23144 2.412287 68.58816 1.841341 5.643280       3.034743 0.25 
1 1 1 -11 22 9  o 75.74532 1.286528  802.4748       27.22612 18.32465      -144.1 795.7133       51.88053 805.0447       31.98427 75.26024 2.470683 75.84881 1.509305 -0.5885696     2.895216 0.07 
1 1 1 -11 22 10 o 49.88382 1.294144  348.3220       18.02130 8.031905      169.6  378.6975       43.87732 342.1581       19.76537 51.78416 3.046175 49.42883 1.432756 2.355328       3.366299 0.02 
1 1 1 -11 22 11 o 65.41838 1.452532  598.9352       26.54827 60.88688      -43.0  0.000000       0.000000 598.9352       26.54827 ?        ?        65.41838 1.452532 ?              ?        0.20 
1 1 1 -11 22 12 o 33.17448 1.401293  154.2971       12.95880 16.83858      78.2   124.5901       35.27187 158.9327       13.93324 29.28041 4.451632 33.66264 1.485126 -4.382231      4.692827 0.03 
1 1 1 -11 22 13 o 92.96888 1.435247  1210.046       37.27993 38.87908      -53.1  1272.828       80.67450 1192.999       42.03747 94.94183 3.045299 92.28253 1.630445 2.659302       3.454301 0.20 
1 1 1 -11 22 14 o 34.78831 1.429331  169.7637       13.86281 45.16967      157.3  198.2289       36.05596 164.8259       15.01713 37.23687 3.507014 34.26270 1.572949 2.974171       3.843607 0.10 
1 1 1 -11 22 15 o 32.24133 2.295861  147.0102       20.54558 10.27869      -164.2 0.000000       0.000000 147.0102       20.54558 ?        ?        32.24133 2.295861 ?              ?        0.02 
1 1 1 -11 22 16 o 81.24596 1.377049  925.0658       31.25806 24.41462      -32.5  1041.561       67.41056 893.1566       35.28022 85.73056 2.818202 79.79157 1.582572 5.938988       3.232150 0.14 
1 1 1 -11 22 17 o 71.38701 1.170629  713.9161       23.34798 20.70680      -164.7 782.7205       29.82532 605.0169       37.52226 74.69619 1.429144 65.49428 2.053107 9.201912       2.501539 0.12 
1 1 1 -11 22 18 o 25.73006 1.198603  93.02309       8.592747 18.43093      25.0   93.77166       10.02285 90.94696       16.69170 25.80715 1.395271 25.22157 2.397540 0.5855789      2.773983 0.04 
1 1 1 -11 22 19 o 67.89233 1.158022  646.5847       21.96587 19.59865      -61.7  716.5962       27.94118 533.3069       35.54120 71.40512 1.400569 61.34441 2.076696 10.06071       2.504848 0.13 
1 1 1 -11 22 20 f 10.16537 2.694965  15.34988       7.777047 15.20148      89.2   13.39860       8.852508 21.94882       16.27959 9.630220 2.983526 12.33153 4.070145 -2.701314      5.046535 0.02 
1 1 1 -11 22 21 o 45.51223 1.152445  291.2882       14.64231 6.891072      -23.5  326.6486       17.57050 210.9153       26.48989 48.15201 1.307256 38.24607 2.492615 9.905941       2.814613 0.04 
1 1 1 -11 22 22 o 12.20819 2.719141  22.47820       9.036681 17.06026      -78.3  27.32643       10.52075 8.837570       17.64706 13.43748 2.888327 10.02791 4.058765 3.409573       4.981567 0.03 
1 1 1 -11 22 23 o 22.16689 1.406402  69.87881       8.665227 28.53168      7.0    78.52271       9.690569 35.39396       19.35568 23.47973 1.484825 14.71930 4.381765 8.760428       4.626507 0.08 
1 1 1 -11 22 24 o 26.91971 1.529031  103.7096       11.45271 7.661329      -48.0  116.2973       13.66318 73.97050       21.00116 28.41853 1.729017 21.56592 3.613189 6.852612       4.005575 0.03 
1 1 1 -11 22 25 o 18.77090 1.616287  50.97953       8.393988 19.79205      -154.6 56.00443       9.326874 29.56294       19.25518 19.63772 1.717202 13.10580 4.428560 6.531923       4.749835 0.06 
1 1 1 -11 22 26 o 18.59209 1.919099  51.16899       9.825563 4.941738      -89.6  51.16899       9.825563 0.000000       0.000000 18.59209 1.919099 ?        ?        ?              ?        0.01 
1 1 1 -11 22 28 o 11.80834 4.886147  28.93226       26.29065 0.7289420     109.3  0.000000       0.000000 28.93226       26.29065 ?        ?        11.80834 4.886147 ?              ?        0.00 
1 1 1 -11 23 1  o 49.56086 1.376416  343.8467       19.04051 13.02746      -17.5  458.3328       51.77055 325.9380       20.47565 56.97685 3.265853 48.24060 1.521098 8.736244       3.602712 0.03 
1 1 1 -11 23 2  o 41.64865 1.312523  242.8490       15.25374 37.02079      -122.9 312.3624       32.21292 222.7569       17.31847 47.12411 2.455141 39.86820 1.557789 7.255913       2.907649 0.07 
1 1 1 -11 23 3  o 23.39794 1.635607  76.99491       10.62487 27.99805      -70.7  138.9299       28.96334 67.36428       11.42109 31.23345 3.372493 21.85107 1.889329 9.382383       3.865653 0.03 
1 1 1 -11 23 4  o 50.81743 1.300182  361.4271       18.44466 26.56913      74.4   352.7744       36.35186 364.4270       21.40460 50.06252 2.607974 51.01198 1.503482 -0.9494629     3.010313 0.06 
1 1 1 -11 23 5  o 54.84903 1.292564  420.7852       19.80760 9.817759      22.3   525.7078       41.51565 389.8618       22.53828 61.16237 2.434362 52.75987 1.530614 8.402500       2.875569 0.03 
1 1 1 -11 23 6  o 47.70013 2.886454  321.0532       38.28757 57.35493      -163.9 321.0532       38.28757 0.000000       0.000000 47.70013 2.886454 ?        ?        ?              ?        0.13 
1 1 1 -11 23 7  o 39.43993 1.401759  217.9164       15.42159 29.97753      -21.6  211.4475       35.09493 219.4644       17.16792 38.60110 3.285310 39.56693 1.556045 -0.9658279     3.635181 0.06 
1 1 1 -11 23 8  f 41.57482 1.345995  242.0819       15.61392 36.81943      174.0  249.3770       34.95378 240.2633       17.45190 41.98635 2.999475 41.40427 1.511179 0.5820808      3.358648 0.08 
1 1 1 -11 23 9  o 45.58056 1.339958  290.9446       17.04551 31.88940      66.7   283.7844       42.28671 292.3337       18.62574 44.71388 3.410674 45.67872 1.461329 -0.9648399     3.710550 0.08 
1 1 1 -11 23 10 o 39.71021 1.479182  221.0539       16.38230 30.54440      48.5   0.000000       0.000000 221.0539       16.38230 ?        ?        39.71021 1.479182 ?              ?        0.07 
1 1 1 -11 23 11 o 56.75582 1.297486  450.8023       20.57424 41.80605      -134.3 462.7252       48.87822 448.2349       22.68149 57.18480 3.070573 56.56437 1.436380 0.6204376      3.389927 0.14 
1 1 1 -11 23 12 o 75.22325 1.341233  792.1720       28.18819 68.02036      25.0   887.8289       64.61185 769.6857       31.32662 79.26477 2.922573 74.12628 1.512622 5.138489       3.290814 0.31 
1 1 1 -11 23 13 o 52.39378 1.300033  384.3559       19.03028 22.14425      178.4  447.2564       45.42431 370.9658       20.95819 56.19098 2.903261 51.43721 1.459839 4.753765       3.249623 0.07 
1 1 1 -11 23 14 f 11.83677 2.675777  20.56633       8.640377 35.70717      -136.3 12.89252       26.19115 21.50348       9.152778 12.53203 4.988294 12.09768 2.768049 0.4343405      5.704838 0.03 
1 1 1 -11 23 15 f 24.96745 2.100167  88.40836       14.51436 29.37241      59.5   96.17350       26.99161 85.24961       17.21519 25.61037 3.894817 24.42431 2.560807 1.186054       4.661258 0.05 
1 1 1 -11 23 16 o 33.88564 1.379715  161.3660       13.03487 13.69447      -61.7  185.7967       29.81426 155.5926       14.49345 35.98545 2.992475 33.24430 1.564820 2.741154       3.376917 0.04 
1 1 1 -11 23 17 o 44.46211 1.164349  277.3795       14.45141 11.95099      27.1   288.6860       16.42907 238.7150       30.38124 45.33575 1.298401 40.85439 2.676419 4.481358       2.974738 0.05 
1 1 1 -11 23 18 o 15.44882 1.438421  33.85009       6.137240 18.68187      178.2  35.33839       6.642963 25.17678       16.03652 15.77301 1.526484 13.03525 4.011668 2.737761       4.292276 0.03 
1 1 1 -11 23 19 o 33.61837 1.645746  159.9070       15.41091 7.008546      119.6  240.2428       23.03479 94.81290       20.73485 41.10221 2.012008 25.46695 2.969831 15.63527       3.587210 0.03 
1 1 1 -11 23 20 o 37.48600 1.609810  199.0378       16.82058 20.70142      -96.7  235.6595       24.51511 166.4608       23.12177 40.57230 2.170587 33.96231 2.453296 6.609982       3.275685 0.09 
1 1 1 -11 23 21 o 19.26907 2.099484  53.77396       11.12017 0.7244340     72.5   67.69958       13.82724 28.27554       18.71047 21.56172 2.332395 13.49403 4.357688 8.067696       4.942622 0.00 
1 1 1 -11 23 22 o 38.65724 1.681392  213.3990       18.11636 16.55010      52.9   317.0135       27.61271 135.0897       24.00520 46.84266 2.115333 30.08826 2.891141 16.75439       3.582364 0.08 
1 1 1 -11 23 23 o 11.44401 4.287180  19.09153       18.50330 13.13430      2.8    0.000000       0.000000 19.09153       18.50330 ?        ?        11.44401 4.287180 ?              ?        0.02 
1 1 1 -11 23 24 o 15.44263 2.532922  36.38550       10.54979 17.80333      -130.0 38.55725       12.63315 31.38097       19.17736 15.65833 2.996850 13.44895 4.416531 2.209377       5.337308 0.04 
1 1 1 -11 23 25 o 24.26387 2.069502  87.48097       13.89554 11.17358      -174.2 126.5571       19.43184 46.58855       19.87830 28.89822 2.429223 16.03181 4.334835 12.86641       4.969096 0.04 
1 1 1 -11 23 26 o 9.496355 4.275247  4.233849       23.83916 8.305437      41.2   0.000000       0.000000 4.233849       23.83916 ?        ?        9.496355 4.275247 ?              ?        0.01 
1 1 1 -11 24 1  o 45.37631 1.327081  288.3100       16.80624 18.36094      -57.7  284.0163       33.76479 289.7242       19.37713 44.87038 2.705929 45.47027 1.527454 -0.5998917     3.107276 0.04 
1 1 1 -11 24 2  o 49.80119 1.342643  347.2451       18.66444 47.17540      -161.1 335.1636       37.94236 351.1019       21.43753 48.74236 2.797921 50.06005 1.534567 -1.317699      3.191122 0.12 
1 1 1 -11 24 3  o 38.28735 1.453726  205.4444       15.52240 44.63958      99.7   266.7879       43.97860 196.7150       16.59013 43.30376 3.669521 37.45192 1.589107 5.851849       3.998830 0.09 
1 1 1 -11 24 4  o 8.203233 2.862677  8.420158       8.064505 8.920787      -134.6 66.60569       27.72690 3.042971       8.428910 21.21851 4.790873 6.979043 2.812079 14.23946       5.555200 0.00 
1 1 1 -11 24 5  o 45.76600 1.370814  293.3503       17.50824 61.77437      -0.2   318.5194       38.87104 286.9445       19.61010 47.47673 2.944950 45.24642 1.553565 2.230312       3.329608 0.15 
1 1 1 -11 24 6  o 27.77695 1.632211  108.4229       12.61111 33.43790      -105.2 71.70259       31.97915 115.1851       13.72327 21.94360 5.280401 28.62350 1.724018 -6.679893      5.554716 0.05 
1 1 1 -11 24 7  o 46.82045 2.074787  308.1434       27.07322 43.63014      66.3   344.1295       38.75800 273.8539       37.83338 49.35853 2.822295 43.95974 3.100300 5.398792       4.192518 0.11 
1 1 1 -11 24 8  o 80.59935 1.579141  909.9089       35.56013 52.72536      -132.3 0.000000       0.000000 909.9089       35.56013 ?        ?        80.59935 1.579141 ?              ?        0.25 
1 1 1 -11 24 9  f 49.39281 1.339665  341.7592       18.47011 18.07181      93.9   341.0760       44.40634 341.9021       20.31033 49.00918 3.261634 49.38871 1.473549 -0.3795242     3.579050 0.06 
1 1 1 -11 24 10 o 34.47606 1.668221  167.0051       16.02106 18.97519      -88.3  170.3088       35.05858 166.1330       18.01177 34.43446 3.702184 34.35848 1.883545 0.7598114E-01  4.153782 0.04 
1 1 1 -11 24 11 o 13.32746 2.551221  25.85901       9.153738 43.76866      31.2   42.28120       30.29179 24.20870       9.602671 17.18868 5.544143 12.85587 2.756266 4.332816       6.191488 0.04 
1 1 1 -11 24 12 o 48.81968 1.300464  334.0710       17.72218 25.04280      -160.6 362.6558       41.96881 327.8680       19.55077 50.51090 2.987270 48.34421 1.449102 2.166687       3.320192 0.08 
1 1 1 -11 24 13 o 24.36372 1.582292  83.64960       10.71237 27.82337      -176.9 92.96516       28.22028 82.08129       11.57904 25.09541 4.171284 24.11262 1.730272 0.9827938      4.515911 0.05 
1 1 1 -11 24 14 o 9.791759 3.422987  12.33457       11.53330 55.88126      23.2   12.08662       23.17592 12.41619       13.29667 11.82941 4.697660 10.11385 3.660526 1.715559       5.955456 0.04 
1 1 1 -11 24 15 o 26.15069 1.486518  96.37895       10.81613 18.40975      -177.4 119.0901       25.89499 91.57921       11.90432 28.62741 3.297786 25.45706 1.683176 3.170353       3.702496 0.05 
1 1 1 -11 24 16 o 26.25853 1.211465  96.94794       8.863802 7.555171      106.1  133.8060       12.93018 64.27206       12.17453 30.80825 1.506767 21.21469 2.080756 9.593561       2.569026 0.02 
1 1 1 -11 24 17 o 24.54676 1.542209  85.20137       10.52320 16.23286      75.3   110.2481       16.07770 66.42957       13.91878 27.80678 2.084661 21.47662 2.358417 6.330158       3.147688 0.04 
1 1 1 -11 24 18 o 17.89397 1.350062  45.31712       6.699706 15.56482      -91.6  45.31712       6.699706 0.000000       0.000000 17.89397 1.350062 ?        ?        ?              ?        0.03 
1 1 1 -11 24 19 o 29.81292 1.705764  126.3404       14.14875 35.40898      164.6  168.7238       19.81697 82.27045       20.20744 34.33094 2.075747 23.51888 3.154767 10.81207       3.776411 0.12 
1 1 1 -11 24 20 o 17.30311 2.076597  43.48714       9.838590 27.86687      -55.4  50.72216       12.10947 29.43586       16.87574 18.59863 2.385256 13.66682 4.096921 4.931806       4.740697 0.06 
1 1 1 -11 24 21 o 5.204888 2.287903  -1.271993      6.423236 12.93219      2.5    -1.683418      7.071367 0.6687865      15.35839 5.399201 2.385816 8.285572 3.591556 -2.886371      4.311773 0.01 
1 1 1 -11 24 22 o 23.33133 1.961364  79.27007       12.66697 28.39382      179.2  105.5884       16.86421 45.20105       19.18742 26.76828 2.276515 16.40183 4.176568 10.36645       4.756705 0.10 
1 1 1 -11 24 23 f 20.91047 2.079039  64.55798       11.98539 6.661907      -37.9  85.21171       15.37040 32.51790       19.14400 23.88979 2.332509 13.64836 4.407916 10.24143       4.987015 0.02 
1 1 1 -11 24 24 f 12.23130 3.104554  24.42495       10.62570 15.64712      -160.9 34.54683       13.47886 7.807981       17.27024 14.40876 3.402926 9.225315 3.898287 5.183446       5.174605 0.03 
1 1 1 -11 24 25 o 8.091594 3.819211  -11.22151      22.56644 11.16198      48.6   0.000000       0.000000 -11.22151      22.56644 ?        ?        8.091594 3.819211 ?              ?        0.01 
1 1 1 -11 24 26 o 5.570162 2.805299  -49.71001      20.01531 2.994439      -71.7  0.000000       0.000000 -49.71001      20.01531 ?        ?        5.570162 2.805299 ?              ?        0.00 
1 1 1 -11 25 1  o 91.51630 1.372680  1172.445       35.09769 31.07575      -138.1 1310.659       64.60035 1114.560       41.80608 96.55298 2.394740 89.18226 1.677838 7.370720       2.924025 0.16 
1 1 1 -11 25 2  o 51.69475 1.424518  374.4375       20.55470 32.88700      88.5   382.8733       39.29053 371.2588       24.11836 52.07160 2.710025 51.44445 1.680279 0.6271515      3.188663 0.09 
1 1 1 -11 25 3  o 6.786763 2.717597  3.128181       7.820203 5.733637      -51.7  31.62370       29.54002 0.9806119      8.109536 15.61385 5.476695 6.430622 2.691482 9.183231       6.102316 0.00 
1 1 1 -11 25 4  o 49.49150 1.404054  343.2152       19.39484 15.97759      167.5  319.8781       46.56435 348.1137       21.33346 47.38696 3.542735 49.82906 1.534212 -2.442108      3.860671 0.05 
1 1 1 -11 25 5  o 41.50564 1.421838  241.5104       16.46365 20.08877      7.9    267.5017       37.85569 235.4476       18.28327 43.39739 3.143479 40.96120 1.600690 2.436184       3.527558 0.05 
1 1 1 -11 25 6  o 75.32314 1.338473  794.3242       28.16755 15.73793      145.8  795.1257       53.50970 794.0169       33.12907 75.10014 2.553955 75.27657 1.575210 -0.1764297     3.000663 0.07 
1 1 1 -11 25 7  o 62.67323 1.512496  550.3578       26.48421 32.06861      149.4  0.000000       0.000000 550.3578       26.48421 ?        ?        62.67323 1.512496 ?              ?        0.13 
1 1 1 -11 25 8  o 45.78276 1.379640  293.8590       17.62718 40.93828      41.0   342.7947       42.75839 283.8395       19.34777 49.10245 3.133134 44.97460 1.542041 4.127850       3.492050 0.12 
1 1 1 -11 25 9  o 15.11880 3.859266  33.89527       16.35491 6.835129      -121.6 58.55202       27.47112 20.35761       20.35542 19.72539 4.983695 12.72603 4.538536 6.999362       6.740588 0.01 
1 1 1 -11 25 10 o 10.80763 2.912992  17.11255       8.993802 49.56713      -46.9  13.79200       25.63811 17.57851       9.604135 12.53382 4.952477 10.96509 3.032887 1.568731       5.807360 0.04 
1 1 1 -11 25 11 o 70.26711 1.325151  692.0701       26.01526 25.45754      88.3   725.6936       57.02937 683.2347       29.23421 71.45956 2.862246 69.78419 1.499421 1.675369       3.231209 0.14 
1 1 1 -11 25 12 o 59.30630 1.546938  494.2739       25.61024 46.22125      -127.2 567.7598       47.83918 464.7533       30.32103 63.18212 2.716404 57.42171 1.892565 5.760414       3.310688 0.23 
1 1 1 -11 25 13 o 30.63793 1.395903  132.0491       11.91744 19.69001      -20.6  144.4512       28.78395 129.4832       13.09231 31.55984 3.313780 30.31335 1.551021 1.246494       3.658798 0.06 
1 1 1 -11 25 14 o 23.85722 1.533888  80.37546       10.16991 25.25933      132.6  91.07455       24.19653 78.07987       11.20795 24.84755 3.589355 23.47982 1.720466 1.367725       3.980386 0.06 
1 1 1 -11 25 15 o 26.03144 1.455792  95.62383       10.54569 19.83401      -116.7 105.6457       22.86937 92.91727       11.88469 26.91216 3.098003 25.61849 1.669536 1.293673       3.519229 0.06 
1 1 1 -11 25 16 o 31.85370 1.559880  143.4003       13.84010 15.44109      1.6    0.000000       0.000000 143.4003       13.84010 ?        ?        31.85370 1.559880 ?              ?        0.06 
1 1 1 -11 25 17 o 4.503915 1.696716  2.109887       2.906893 37.85479      130.3  2.833985       3.009367 -7.982484      11.23501 4.857879 1.743615 6.133300 2.827057 -1.275421      3.321512 0.02 
1 1 1 -11 25 18 o 3.919587 1.842299  -5.341196      5.153249 25.45795      -82.8  -3.349649      5.552994 -17.69876      13.83243 4.447907 2.026589 6.035727 2.888573 -1.587820      3.528586 0.01 
1 1 1 -11 25 19 o 28.89170 1.700124  119.1910       13.66283 7.567990      17.7   167.3488       19.59558 73.63040       19.05988 34.08209 2.067611 22.06008 3.184524 12.02201       3.796868 0.03 
1 1 1 -11 25 20 o 40.37087 2.283794  237.7601       25.65435 7.259261      167.7  237.7601       25.65435 0.000000       0.000000 40.37087 2.283794 ?        ?        ?              ?        0.04 
1 1 1 -11 25 21 o 24.55047 1.827672  87.38401       12.44635 4.066705      -174.3 108.1474       16.86542 62.55215       18.44389 27.08064 2.249376 19.83883 3.452914 7.241812       4.120959 0.02 
1 1 1 -11 25 22 o 20.37430 2.033815  61.24161       11.42271 7.518335      113.5  77.05721       14.98143 39.28032       17.65385 22.64716 2.404409 15.09730 4.086357 7.549866       4.741254 0.03 
1 1 1 -11 25 23 o 9.866635 3.040775  15.63561       9.209666 13.24520      -79.1  11.72950       11.25372 23.55629       16.02526 9.015390 3.350155 11.70526 4.038092 -2.689868      5.246878 0.02 
1 1 1 -11 25 24 o 9.487344 3.843349  12.41141       15.83937 8.467789      163.4  0.000000       0.000000 12.41141       15.83937 ?        ?        9.487344 3.843349 ?              ?        0.01 
1 1 1 -11 25 25 o 8.903391 4.061956  2.339407       22.40201 12.88359      36.0   0.000000       0.000000 2.339407       22.40201 ?        ?        8.903391 4.061956 ?              ?        0.02 
1 1 1 -11 26 1  o 58.85738 1.410874  485.4311       23.20064 23.85787      38.5   469.5368       41.39978 492.7081       28.01270 57.62202 2.578100 59.23252 1.694456 -1.610500      3.085091 0.10 
1 1 1 -11 26 2  o 68.65701 1.333533  660.3055       25.57994 9.451830      112.1  657.1763       49.01972 661.4766       29.98646 68.19129 2.577589 68.68269 1.562669 -0.4913940     3.014282 0.04 
1 1 1 -11 26 3  o 97.92422 1.428317  1343.816       39.07738 37.47218      -15.4  1593.441       76.28461 1255.008       45.50063 106.2562 2.569637 94.56522 1.722166 11.69099       3.093363 0.24 
1 1 1 -11 26 4  o 37.91526 1.425074  201.7504       15.06915 23.06061      178.3  211.3225       34.40706 199.4786       16.76229 38.44720 3.233034 37.67878 1.595917 0.7684174      3.605477 0.06 
1 1 1 -11 26 5  o 37.70125 1.589507  199.7342       16.70527 45.97512      -39.0  214.4616       74.77523 198.9605       17.13844 36.98288 7.493823 37.62170 1.634404 -0.6388206     7.669984 0.12 
1 1 1 -11 26 6  o 41.14630 1.441831  237.6406       16.54948 42.24516      -164.2 247.6907       39.68898 235.5254       18.20793 41.55033 3.449978 40.94069 1.594873 0.6096420      3.800785 0.12 
1 1 1 -11 26 7  o 53.06305 1.351200  394.9055       20.01563 14.95125      61.5   393.7843       44.89669 395.1836       22.36072 52.55633 3.070965 53.05557 1.510031 -0.4992409     3.422136 0.06 
1 1 1 -11 26 8  o 8.581912 3.391547  6.025179       12.02555 38.88918      127.1  8.389400       25.41458 5.343137       13.65037 11.78393 4.832551 8.870126 3.576999 2.913809       6.012360 0.02 
1 1 1 -11 26 9  o 34.89942 1.430283  171.1862       13.91649 13.68371      -96.2  171.5311       32.16561 171.1068       15.43598 34.46045 3.384488 34.86654 1.588756 -0.4060936     3.738837 0.04 
1 1 1 -11 26 10 o 69.91492 1.898210  689.2716       37.04442 22.93314      -137.1 714.6172       55.55128 668.9749       49.71130 70.79722 2.814059 68.59800 2.598476 2.199219       3.830275 0.15 
1 1 1 -11 26 11 o 20.74742 2.287914  61.67814       13.04221 17.85882      -134.9 43.63710       25.70591 67.93208       15.13487 16.93398 5.051737 21.72510 2.541452 -4.791121      5.655000 0.04 
1 1 1 -11 26 12 o 43.65540 1.277385  267.7491       15.56336 7.279399      -9.1   292.3781       34.76318 261.5752       17.40507 45.15740 2.768678 43.11403 1.446978 2.043373       3.123992 0.03 
1 1 1 -11 26 13 o 23.26925 1.507215  76.52484       9.745982 26.71156      108.6  101.7308       23.01798 71.01902       10.75787 26.36989 3.188965 22.37003 1.734820 3.999861       3.630303 0.07 
1 1 1 -11 26 14 o 12.82259 2.481016  24.25066       8.566864 33.10472      -95.6  0.000000       0.000000 24.25066       8.566864 ?        ?        12.82259 2.481016 ?              ?        0.05 
1 1 1 -11 26 15 o 28.51110 1.361827  114.7217       10.81657 14.60359      61.1   131.8853       21.73961 109.0749       12.46961 30.18427 2.603280 27.74108 1.615856 2.443188       3.063994 0.05 
1 1 1 -11 26 16 o 48.23029 1.143855  327.0790       15.41351 21.76052      60.4   349.9104       20.83727 299.4912       22.90517 49.74686 1.500933 45.90297 1.789430 3.843887       2.335564 0.13 
1 1 1 -11 26 17 o 35.35067 2.222993  180.3581       21.84450 17.72678      -103.9 0.000000       0.000000 180.3581       21.84450 ?        ?        35.35067 2.222993 ?              ?        0.09 
1 1 1 -11 26 18 o 32.27120 1.631815  148.5818       14.66510 18.33251      -99.9  201.2845       21.56055 103.2061       20.00577 37.34144 2.074764 26.36026 2.757139 10.98119       3.450573 0.08 
1 1 1 -11 26 19 o 10.35391 2.704313  16.48721       7.906920 28.36962      99.2   19.26908       9.257218 8.983080       15.20415 11.13754 2.934443 9.396389 3.780055 1.741153       4.785370 0.05 
1 1 1 -11 26 20 o 26.19231 1.763996  99.32150       12.83341 11.81964      -139.1 138.5120       18.29320 61.34128       18.00852 30.70099 2.146201 19.61996 3.408897 11.08104       4.028245 0.05 
1 1 1 -11 26 21 o 20.20197 2.336930  61.38323       12.94722 19.72609      -92.4  78.68047       15.09783 13.30884       25.16999 22.85490 2.400192 11.00055 4.679671 11.85434       5.259301 0.07 
1 1 1 -11 26 22 o 34.53500 2.077993  177.4237       19.95724 25.92592      68.7   232.4129       25.48292 90.19608       32.09499 39.23120 2.335483 20.97922 5.433007 18.25199       5.913717 0.16 
1 1 1 -11 26 23 o 16.34141 2.466147  41.75526       10.90932 12.62904      -90.8  56.24125       14.70472 24.02118       16.26998 18.63462 2.920256 11.49812 4.061869 7.136495       5.002667 0.04 
1 1 1 -11 26 24 o 10.81289 4.553953  20.83504       23.44186 11.08952      123.4  0.000000       0.000000 20.83504       23.44186 ?        ?        10.81289 4.553953 ?              ?        0.02 
1 1 1 -11 26 25 o 9.087335 4.139432  6.735582       23.14951 4.986540      55.2   0.000000       0.000000 6.735582       23.14951 ?        ?        9.087335 4.139432 ?              ?        0.01 
1 1 1 -11 27 1  o 9.981320 4.300225  -0.5732872     21.75209 25.41520      103.6  -11.12891      26.18728 22.91664       39.06513 9.936994 4.476605 15.36453 6.099804 -5.427541      7.566215 0.02 
1 1 1 -11 27 2  o 65.68766 1.335398  605.1234       24.50786 22.05564      -100.0 612.4098       48.11715 602.5709       28.47874 65.66537 2.628033 65.50332 1.556133 0.1620560      3.054195 0.12 
1 1 1 -11 27 3  o 20.48631 1.844528  59.53481       10.44454 4.778467      -164.2 70.43372       29.65534 57.99143       11.15958 21.46357 5.033065 20.18876 2.004923 1.274805       5.417699 0.01 
1 1 1 -11 27 4  o 24.45212 1.826886  84.60981       12.39049 3.264415      -9.5   60.92007       68.39982 85.41355       12.59893 21.33897 8.184878 24.56475 1.849316 -3.225779      8.391198 0.01 
1 1 1 -11 27 5  o 44.23275 1.406643  274.8507       17.36146 23.11815      107.3  317.3955       40.56621 265.3105       19.20964 47.04620 3.103571 43.42454 1.586001 3.621655       3.485334 0.09 
1 1 1 -11 27 6  o 20.40456 1.997138  59.26926       11.23971 10.09520      -56.4  33.09545       29.20418 63.82029       12.17773 15.50226 5.444859 21.16302 2.086696 -5.660756      5.831020 0.02 
1 1 1 -11 27 7  o 33.74328 1.842280  160.9077       17.30227 39.28946      52.0   144.2984       32.18531 167.6587       20.51950 31.38255 3.744576 34.37610 2.147205 -2.993553      4.316519 0.13 
1 1 1 -11 27 8  o 27.66558 1.591045  108.0061       12.24609 27.05229      -92.5  127.3592       28.38903 103.5817       13.57394 29.51619 3.511288 27.05147 1.806342 2.464718       3.948673 0.07 
1 1 1 -11 27 9  o 34.27423 1.625463  165.7463       15.52087 6.803169      -151.0 157.6283       29.02790 168.9963       18.36683 32.95871 3.192272 34.54458 1.910460 -1.585869      3.720276 0.02 
1 1 1 -11 27 10 o 19.25440 1.870482  52.84528       9.935586 33.50037      -59.4  42.73953       24.19339 54.89539       10.89688 16.65548 4.883605 19.59606 2.019192 -2.940586      5.284575 0.07 
1 1 1 -11 27 11 o 42.28758 1.552663  252.2620       18.31314 20.72716      126.3  327.8989       35.77961 225.4138       21.31702 47.77189 2.691613 39.86721 1.919453 7.904675       3.305916 0.10 
1 1 1 -11 27 12 f 40.37614 1.724187  230.7692       19.40524 13.31736      76.8   264.3052       31.78062 210.8331       24.50345 42.83242 2.668962 38.39381 2.294782 4.438614       3.519855 0.06 
1 1 1 -11 27 13 f 18.68363 1.914806  50.03780       9.854070 19.65970      -82.8  0.000000       0.000000 50.03780       9.854070 ?        ?        18.68363 1.914806 ?              ?        0.05 
1 1 1 -11 27 14 o 41.22113 1.250636  239.4213       14.38663 18.31470      59.9   276.3365       29.23398 227.6240       16.52634 43.79649 2.398273 40.12375 1.476746 3.672737       2.816468 0.09 
1 1 1 -11 27 15 o 17.31087 1.648206  42.87983       7.875434 33.10939      125.3  48.52599       14.25537 40.39961       9.448139 17.99943 2.935812 16.68335 2.071471 1.316084       3.593047 0.08 
1 1 1 -11 27 16 o 18.31049 1.242752  47.53313       6.319958 33.46569      -97.1  62.95020       8.018385 22.24689       10.26900 21.05234 1.370703 12.02326 3.052136 9.029087       3.345798 0.08 
1 1 1 -11 27 17 o 7.669570 3.341366  -0.1933650     13.43332 16.93878      37.8   0.000000       0.000000 -0.1933650     13.43332 ?        ?        7.669570 3.341366 ?              ?        0.02 
1 1 1 -11 27 18 o 14.29640 3.801062  33.59579       15.44297 4.944559      79.2   0.000000       0.000000 33.59579       15.44297 ?        ?        14.29640 3.801062 ?              ?        0.01 
1 1 1 -11 27 19 o 15.74763 2.256047  37.19223       9.642809 1.660065      66.2   50.20654       12.15533 15.09695       15.83820 18.23352 2.447865 10.33587 3.944985 7.897655       4.642731 0.00 
1 1 1 -11 27 20 o 10.23606 2.837112  16.68493       8.394615 0.9778617     139.8  18.91769       10.15008 11.85176       14.93359 10.79692 3.162490 9.544208 3.777048 1.252714       4.926198 0.00 
1 1 1 -11 27 21 o 7.523935 2.796907  7.662432       7.845025 12.55963      86.8   4.741835       9.457646 14.10434       14.04606 7.198204 2.949529 9.692998 3.711269 -2.494794      4.740595 0.02 
1 1 1 -11 27 22 o 12.51492 2.844184  25.76116       9.718323 12.27772      -22.7  36.89579       12.56131 9.158609       15.33856 14.82671 3.130733 8.854195 3.703407 5.972511       4.849403 0.03 
1 1 1 -11 27 24 o 12.07106 4.806951  34.92878       24.33207 4.012969      96.9   0.000000       0.000000 34.92878       24.33207 ?        ?        12.07106 4.806951 ?              ?        0.01 
1 1 1 -11 28 1  o 12.12129 2.432211  21.59301       7.950168 16.45764      -43.6  -6.875762      25.22547 24.73263       8.377089 10.02934 4.464830 13.00127 2.394398 -2.971933      5.066345 0.02 
1 1 1 -11 28 2  o 20.20113 1.905171  58.10485       10.62578 10.75232      -108.0 -57.80723      58.61837 62.04301       10.80478 12.70305 6.042293 20.88686 1.871345 -8.183807      6.325443 0.02 
1 1 1 -11 28 3  o 11.21562 4.480476  10.81004       21.20584 14.37825      -170.4 23.89060       27.76842 -7.491831      32.84624 13.96359 5.247589 11.45287 5.096912 2.510715       7.315443 0.01 
1 1 1 -11 28 4  o 36.11648 1.465042  183.6908       14.75244 13.55226      78.7   195.1734       35.80912 181.3436       16.19021 36.53838 3.552586 35.85250 1.620489 0.6858749      3.904722 0.05 
1 1 1 -11 28 5  o 18.23879 2.080975  47.67813       10.41459 24.43119      -107.4 49.86279       27.08163 47.29897       11.28220 17.90814 5.142503 18.11995 2.278852 -0.2118092     5.624812 0.05 
1 1 1 -11 28 6  o 38.00625 1.772917  204.2719       18.77396 17.84215      62.1   222.2914       35.84167 197.4586       22.03931 39.07523 3.314274 37.26643 2.125564 1.808796       3.937313 0.07 
1 1 1 -11 28 7  o 17.71115 2.135247  45.11121       10.35294 6.762488      -167.4 48.98432       25.64482 44.35707       11.31606 17.70649 4.977698 17.50163 2.375493 0.2048626      5.515473 0.01 
1 1 1 -11 28 8  o 12.70727 2.956738  24.15473       10.29920 36.94821      -35.3  28.60761       23.24337 23.06686       11.48861 14.11288 4.863444 12.38990 3.271222 1.722973       5.861227 0.05 
1 1 1 -11 28 9  o 21.91348 1.707330  68.23833       10.37053 18.92204      172.3  68.23429       23.55454 68.23930       11.55025 21.10018 4.143497 21.86745 1.909665 -0.7672729     4.562388 0.05 
1 1 1 -11 28 10 o 12.90014 2.463263  24.58466       8.554324 34.17500      120.2  10.73645       20.85067 27.38731       9.380094 11.00128 4.426325 13.60769 2.561203 -2.606408      5.113914 0.05 
1 1 1 -11 28 11 o 30.55298 1.404429  131.8706       11.95642 30.21325      -20.6  158.3349       27.20929 125.5376       13.31035 32.86748 2.995955 29.75734 1.606936 3.110144       3.399705 0.11 
1 1 1 -11 28 12 o 19.21918 1.877416  53.01021       9.952656 21.43561      175.4  0.000000       0.000000 53.01021       9.952656 ?        ?        19.21918 1.877416 ?              ?        0.05 
1 1 1 -11 28 13 o 19.68993 1.628354  55.36241       8.877832 26.55154      27.4   63.24993       18.57262 53.02644       10.10732 20.38523 3.379252 19.18870 1.910661 1.196527       3.882006 0.07 
1 1 1 -11 28 14 o 19.72998 1.921032  56.21298       10.45548 25.54744      161.8  65.19784       16.23347 49.84369       13.66789 20.87660 2.858138 18.25141 2.767025 2.625187       3.978112 0.07 
1 1 1 -11 28 15 o 30.45809 1.419768  131.8893       12.04853 8.759691      -101.6 127.8176       18.67636 134.7918       15.76869 29.58312 2.277142 30.60690 1.852695 -1.023781      2.935618 0.04 
1 1 1 -11 28 16 o 10.47380 2.974544  17.04761       9.110027 37.11006      -70.0  0.000000       0.000000 17.04761       9.110027 ?        ?        10.47380 2.974544 ?              ?        0.06 
1 1 1 -11 28 17 o 21.51480 2.909691  71.33421       17.04231 11.78002      108.0  0.000000       0.000000 71.33421       17.04231 ?        ?        21.51480 2.909691 ?              ?        0.04 
1 1 1 -11 28 18 o 27.26695 1.746513  108.0290       13.23517 18.29939      129.1  189.1960       20.07368 45.60999       17.60338 35.89846 2.009450 16.37892 3.902559 19.51955       4.389517 0.09 
1 1 1 -11 28 19 o 18.94389 2.085460  53.64951       10.85540 23.64258      11.1   84.73428       14.89936 18.47931       15.84825 23.70957 2.277193 10.72432 3.977443 12.98525       4.583193 0.08 
1 1 1 -11 28 20 o 10.20319 3.842426  16.92954       14.90523 12.33515      124.7  0.000000       0.000000 16.92954       14.90523 ?        ?        10.20319 3.842426 ?              ?        0.02 
1 1 1 -11 28 21 o 14.16541 2.700819  32.55306       10.29893 22.11643      -157.8 50.11105       13.56653 8.671625       15.82201 17.49765 2.874849 8.779976 3.721649 8.717678       4.702704 0.06 
1 1 1 -11 28 22 o 11.84273 4.732729  30.57462       23.66958 9.407869      -10.6  0.000000       0.000000 30.57462       23.66958 ?        ?        11.84273 4.732729 ?              ?        0.02 
1 1 1 -11 28 23 o 8.765479 4.014110  5.440792       22.14856 5.936148      100.3  0.000000       0.000000 5.440792       22.14856 ?        ?        8.765479 4.014110 ?              ?        0.01 
1 1 1 -11 29 1  o 19.91585 1.794599  56.53951       9.878669 20.22720      -108.7 53.66573       27.47483 56.96619       10.58666 18.36461 5.148515 19.96243 1.921893 -1.597818      5.495533 0.04 
1 1 1 -11 29 2  o 24.09710 1.684311  82.39955       11.26820 31.07855      92.2   124.4183       32.84558 76.79450       11.99624 28.61719 4.235841 23.21763 1.865014 5.399553       4.628242 0.08 
1 1 1 -11 29 3  o 21.90449 1.795141  68.31361       10.88978 3.063938      94.9   88.82108       29.87984 65.17247       11.69408 23.89673 4.642715 21.34694 1.983425 2.549786       5.048642 0.01 
1 1 1 -11 29 4  o 8.978206 3.475157  8.169550       12.41048 34.50797      -41.5  15.73800       25.73512 5.876125       14.16658 12.44769 4.947953 8.965135 3.633669 3.482551       6.138875 0.03 
1 1 1 -11 29 5  o 8.599286 3.414645  6.403568       12.24422 20.64983      140.2  26.52601       23.80085 -0.8385620     14.27859 13.73681 4.906678 7.983698 3.461840 5.753115       6.004983 0.02 
1 1 1 -11 29 6  o 8.093670 3.057048  7.212081       9.450557 19.65742      -105.4 19.46005       23.20234 4.775964       10.34782 12.57622 4.780870 7.800732 3.125244 4.775488       5.711731 0.02 
1 1 1 -11 29 7  o 14.10149 2.592287  29.45106       9.836893 23.35438      -10.4  7.052596       22.92399 34.50622       10.89052 10.85518 4.532962 15.27549 2.647678 -4.420306      5.249566 0.04 
1 1 1 -11 29 8  o 29.47171 1.512979  122.9968       12.41632 13.89093      134.8  148.6335       26.92542 116.0729       13.99293 31.77144 3.071554 28.55886 1.762290 3.212578       3.541202 0.05 
1 1 1 -11 29 9  o 37.29221 1.357582  196.4126       14.12114 19.25722      77.5   237.7601       30.44584 185.0799       15.93927 40.39892 2.713144 36.12801 1.582957 4.270908       3.141163 0.10 
1 1 1 -11 29 10 o 20.14485 1.953699  58.44685       10.85804 24.63449      -152.4 0.000000       0.000000 58.44685       10.85804 ?        ?        20.14485 1.953699 ?              ?        0.07 
1 1 1 -11 29 11 o 12.03749 2.481094  21.73754       8.066765 9.212976      54.1   40.12322       18.63973 17.50048       8.948127 15.80334 4.164040 10.72250 2.912228 5.080835       5.081367 0.02 
1 1 1 -11 29 12 o 6.653180 2.566221  4.539436       6.750165 12.31916      -56.6  22.51560       15.36967 0.2434646      7.513578 12.07874 3.953124 5.936613 2.541984 6.142130       4.699880 0.01 
1 1 1 -11 29 13 o 24.72172 1.402460  86.99152       9.647061 28.85602      151.2  118.9565       19.71275 76.92527       11.06226 28.37552 2.512460 23.13174 1.724088 5.243780       3.047119 0.12 
1 1 1 -11 29 14 o 17.59674 1.686198  44.75436       8.188636 12.59585      -64.7  63.78465       14.44886 35.75005       9.938847 20.62756 2.562178 15.45063 2.378581 5.176933       3.496055 0.04 
1 1 1 -11 29 15 o 49.61710 2.209614  362.0829       30.55398 21.68804      18.0   362.0829       30.55398 0.000000       0.000000 49.61710 2.209614 ?        ?        ?              ?        0.18 
1 1 1 -11 29 16 o 8.395520 3.430189  6.755422       12.74520 5.520864      120.5  0.000000       0.000000 6.755422       12.74520 ?        ?        8.395520 3.430189 ?              ?        0.01 
1 1 1 -11 29 17 o 15.82405 3.464179  41.63211       14.88969 9.193734      81.8   0.000000       0.000000 41.63211       14.88969 ?        ?        15.82405 3.464179 ?              ?        0.03 
1 1 1 -11 29 18 o 7.553639 2.682866  8.213656       7.106062 3.619814      -116.6 12.61943       8.338792 -3.471343      13.58021 8.932508 2.911044 6.998495 3.181118 1.934014       4.312040 0.00 
1 1 1 -11 29 19 f 13.28667 2.591976  28.21514       9.276204 8.787531      -87.5  41.19266       12.07043 9.493630       14.49765 15.95617 2.810203 8.809035 3.635124 7.147136       4.594711 0.02 
1 1 1 -11 29 20 o 14.22796 2.768927  33.29083       10.61071 10.68491      -36.0  73.90617       15.12082 -6.111855      14.89338 21.53652 2.563214 6.855470 3.192649 14.68105       4.094273 0.03 
1 1 1 -11 29 21 o 13.58475 4.947369  44.64925       24.33962 6.318436      -170.0 0.000000       0.000000 44.64925       24.33962 ?        ?        13.58475 4.947369 ?              ?        0.02 
1 1 1 -11 29 22 o 6.105306 3.037816  -33.01906      20.37041 11.08406      -14.9  0.000000       0.000000 -33.01906      20.37041 ?        ?        6.105306 3.037816 ?              ?        0.01 
1 1 1 -11 30 1  o 28.50526 1.562603  115.3385       12.39710 16.01129      -100.2 166.5467       33.69017 107.3187       13.33256 33.16408 3.698897 27.43825 1.748281 5.725832       4.091250 0.05 
1 1 1 -11 30 2  o 9.740505 2.854774  14.13189       8.268793 5.110411      30.4   14.97602       25.53001 14.03296       8.739905 12.11859 4.890115 9.737247 2.954833 2.381339       5.713516 0.01 
1 1 1 -11 30 3  o 12.59045 2.597567  23.73014       8.834001 11.76146      -90.1  71.09888       25.59866 17.32629       9.412219 21.11911 4.477536 10.71405 3.016891 10.40505       5.399070 0.02 
1 1 1 -11 30 4  o 17.91538 2.727030  47.60868       13.21974 20.32445      -122.7 60.46173       25.29555 42.77917       15.50573 19.29128 4.730145 16.69463 3.438855 2.596647       5.848076 0.05 
1 1 1 -11 30 5  o 17.45804 2.263128  44.48930       10.77912 14.54025      128.6  46.50168       24.54395 44.00841       11.99812 16.83567 4.913986 17.25925 2.566134 -0.4235821     5.543672 0.03 
1 1 1 -11 30 6  o 13.37674 4.201665  27.94604       17.49276 16.67987      22.6   16.96213       22.02503 46.71175       28.78860 11.84757 4.617321 16.72461 5.405728 -4.877036      7.109258 0.03 
1 1 1 -11 30 7  o 9.224061 2.969481  12.38772       8.692708 12.20167      90.8   31.12844       19.80443 7.915591       9.674447 14.00133 4.479652 8.230855 3.096501 5.770473       5.445696 0.01 
1 1 1 -11 30 8  o 9.095198 2.971232  11.99089       8.684589 6.629889      135.5  9.649815       21.25366 12.46012       9.515206 10.66025 4.400432 9.314022 3.112865 1.346225       5.390151 0.01 
1 1 1 -11 30 9  o 14.04584 2.366461  29.36091       8.956875 12.15790      43.5   43.98085       19.85861 25.62723       10.03563 16.38037 4.289382 12.94121 2.852570 3.439163       5.151306 0.02 
1 1 1 -11 30 10 o 6.793293 2.706672  4.036891       7.718582 3.106421      9.2    17.47012       18.92698 1.357188       8.453462 11.34058 4.316369 6.459668 2.728376 4.880912       5.106376 0.00 
1 1 1 -11 30 11 o 16.42363 1.895225  39.32676       8.537103 17.22468      -135.4 86.91136       19.20016 27.60096       9.531093 23.91881 2.934541 13.45676 2.629397 10.46205       3.940210 0.05 
1 1 1 -11 30 12 o 19.63395 1.608915  55.55750       8.748408 18.66029      92.2   79.59713       18.03511 48.16048       10.00422 22.81492 2.894416 18.11425 2.010577 4.700670       3.524211 0.06 
1 1 1 -11 30 13 f 13.06050 2.096337  25.48713       7.390737 18.61609      -46.6  38.02253       14.12310 20.75967       8.673115 15.33833 3.386342 11.52452 2.734965 3.813804       4.352854 0.04 
1 1 1 -11 30 14 f 12.66118 2.040810  23.99260       6.973796 6.076022      10.3   29.10413       11.09746 20.65667       8.965137 13.50662 3.017025 11.42366 2.824936 2.082966       4.133123 0.01 
1 1 1 -11 30 15 o 19.24424 1.425690  53.39788       7.610993 7.832965      54.3   87.84712       12.36382 32.37812       9.657766 24.48432 1.820423 14.49029 2.474313 9.994024       3.071835 0.03 
1 1 1 -11 30 16 o 6.866097 3.078081  -1.780584      12.21305 24.29132      173.7  0.000000       0.000000 -1.780584      12.21305 ?        ?        6.866097 3.078081 ?              ?        0.03 
1 1 1 -11 30 18 o 6.447806 2.998383  -6.123507      13.06041 5.455855      2.4    0.000000       0.000000 -6.123507      13.06041 ?        ?        6.447806 2.998383 ?              ?        0.01 
1 1 1 -11 30 19 o 7.535630 2.917556  7.896573       8.749114 12.93738      -72.0  17.53887       11.62457 -4.702328      13.28780 9.934962 3.438680 6.584906 3.049086 3.350057       4.595808 0.02 
1 1 1 -11 30 20 o 8.861965 4.063272  5.711973       22.78793 6.213992      159.2  0.000000       0.000000 5.711973       22.78793 ?        ?        8.861965 4.063272 ?              ?        0.01 
1 1 1 -11 30 21 o 7.067459 3.433065  -15.70363      21.36827 9.564682      91.8   0.000000       0.000000 -15.70363      21.36827 ?        ?        7.067459 3.433065 ?              ?        0.01 
1 1 1 -11 31 1  o 7.693242 2.862740  7.156490       8.222639 15.39154      168.6  25.05553       26.09324 5.183077       8.664073 13.15873 5.053259 7.329220 2.884231 5.829514       5.818438 0.02 
1 1 1 -11 31 2  o 25.95416 1.660920  96.41852       11.98068 13.75942      -12.6  112.6162       29.12009 93.11810       13.14471 26.61397 4.043295 25.42561 1.863354 1.188360       4.452003 0.05 
1 1 1 -11 31 3  o 21.61171 2.586128  69.35726       15.30563 8.097343      -134.8 73.94436       27.32618 67.26034       18.47571 20.95720 4.773968 20.92460 3.267054 0.3260422E-01  5.784844 0.03 
1 1 1 -11 31 4  o 32.22820 1.524373  148.0118       13.68691 4.005573      -147.0 172.4286       30.17655 141.6879       15.35741 33.66862 3.248274 31.42964 1.755892 2.238979       3.692484 0.02 
1 1 1 -11 31 5  o 23.34984 1.796189  78.54773       11.62782 27.54825      38.5   94.81760       26.06210 74.50420       12.99265 24.36947 3.963935 22.62154 2.078955 1.747929       4.476028 0.10 
1 1 1 -11 31 6  f 10.38418 3.030980  16.63033       9.337691 12.69156      -172.5 15.41717       20.10451 16.96402       10.54397 11.11962 4.388099 10.50098 3.256576 0.6186399      5.464494 0.02 
1 1 1 -11 31 7  o 13.43085 2.895332  27.92776       10.54428 12.33666      -167.4 0.000000       0.000000 27.92776       10.54428 ?        ?        13.43085 2.895332 ?              ?        0.03 
1 1 1 -11 31 8  o 14.35027 3.920661  34.08165       16.16208 17.44346      -51.4  16.10467       20.42303 64.20479       26.43698 11.14244 4.414651 19.02035 4.933542 -7.877914      6.620347 0.04 
1 1 1 -11 31 9  o 6.029073 2.615893  -0.1922255     8.163113 3.524956      17.1   -4.759022      17.99357 0.9912704      9.159988 8.128731 3.681704 6.565981 2.808979 1.562750       4.630908 0.00 
1 1 1 -11 31 10 o 6.644711 2.700667  3.506771       7.850853 16.55491      147.3  13.57429       17.53780 0.9836976      8.779680 10.30534 4.088402 6.427435 2.749887 3.877906       4.927160 0.02 
1 1 1 -11 31 11 o 4.699104 2.182354  -5.250984      6.884082 8.303760      35.6   -0.2526560     14.82744 -6.624465      7.772577 7.838163 3.459543 4.884915 2.285292 2.953248       4.146202 0.01 
1 1 1 -11 31 12 o 16.47776 2.210578  40.82694       9.920389 17.65697      -119.7 42.09023       16.30097 40.08384       12.50214 15.76104 3.755467 15.92872 2.916717 -0.1676826     4.755078 0.06 
1 1 1 -11 31 13 o 6.546475 2.502747  5.032619       6.381327 16.00411      17.0   9.865614       11.40818 2.831830       7.698345 8.641291 3.335327 6.383041 2.642880 2.258250       4.255494 0.02 
1 1 1 -11 31 14 o 3.757661 1.777712  -5.230362      4.942080 3.181781      -20.8  -4.220481      7.314043 -6.078816      6.704041 4.971833 2.287822 4.465132 2.099527 0.5067010      3.105180 0.00 
1 1 1 -11 31 15 o 16.44006 1.651830  39.85849       7.484453 5.562956      156.0  0.000000       0.000000 39.85849       7.484453 ?        ?        16.44006 1.651830 ?              ?        0.02 
1 1 1 -11 31 16 o 5.247846 2.530229  -13.17009      11.07253 7.896654      -46.4  0.000000       0.000000 -13.17009      11.07253 ?        ?        5.247846 2.530229 ?              ?        0.01 
1 1 1 -11 31 17 o 6.605110 3.024277  -3.030278      12.56523 5.646879      -50.2  0.000000       0.000000 -3.030278      12.56523 ?        ?        6.605110 3.024277 ?              ?        0.01 
1 1 1 -11 31 18 o 6.531464 3.006467  -3.205717      12.64495 4.355857      121.1  0.000000       0.000000 -3.205717      12.64495 ?        ?        6.531464 3.006467 ?              ?        0.01 
1 1 1 -11 31 20 o 7.411081 3.548051  -7.701901      20.90992 4.179101      -132.0 0.000000       0.000000 -7.701901      20.90992 ?        ?        7.411081 3.548051 ?              ?        0.01 
1 1 1 -11 31 21 o 9.627592 4.319361  20.66317       24.09971 5.803247      40.4   0.000000       0.000000 20.66317       24.09971 ?        ?        9.627592 4.319361 ?              ?        0.01 
1 1 1 -11 32 1  f 32.67723 1.895483  154.9035       17.23090 16.41594      87.6   0.000000       0.000000 154.9035       17.23090 ?        ?        32.67723 1.895483 ?              ?        0.09 
1 1 1 -11 32 2  o 29.90009 1.671071  128.6979       13.90423 10.20453      -120.0 189.4633       32.67953 115.2663       15.36427 34.77766 3.406956 28.13147 1.967227 6.646187       3.934124 0.05 
1 1 1 -11 32 3  o 5.349891 2.458905  -5.161941      8.414475 11.88056      72.4   12.16874       21.58095 -8.268969      9.137667 10.68640 4.424872 5.237270 2.458987 5.449130       5.062224 0.01 
1 1 1 -11 32 4  f 22.96982 1.843223  76.69651       11.72974 10.63238      107.3  88.74469       26.51989 73.76630       13.07857 22.93415 4.296682 22.38692 2.116118 0.5472336      4.789513 0.04 
1 1 1 -11 32 5  o 22.37627 2.194976  74.07555       13.54598 10.29910      -5.4   0.000000       0.000000 74.07555       13.54598 ?        ?        22.37627 2.194976 ?              ?        0.04 
1 1 1 -11 32 6  o 13.56101 2.773022  28.65551       10.15166 17.42164      -136.1 17.78904       21.72557 31.69081       11.48228 11.33675 4.532971 14.16699 2.994768 -2.830236      5.432905 0.04 
1 1 1 -11 32 7  o 19.72935 2.009498  57.39504       10.92227 8.495702      -29.2  83.30199       24.05615 50.66761       12.25865 22.26621 4.014616 18.28999 2.461353 3.976215       4.709076 0.03 
1 1 1 -11 32 8  o 19.40568 2.024122  55.72549       10.81314 5.519161      94.3   97.05197       23.25967 44.33151       12.21314 24.45793 3.503832 16.94376 2.668057 7.514168       4.404017 0.02 
1 1 1 -11 32 9  o 9.969806 3.067270  15.88093       9.375771 12.02220      -113.0 10.67724       19.53426 17.43850       10.68723 9.956223 4.172869 10.38696 3.287044 -0.4307356     5.312014 0.02 
1 1 1 -11 32 10 o 6.392808 2.957400  -6.736436      12.45788 12.75005      1.4    16.41213       17.47988 -30.63191      17.75964 10.47502 4.104364 6.026834 2.969173 4.448183       5.065747 0.01 
1 1 1 -11 32 11 o 5.833636 2.519893  0.5248359      7.507693 6.845329      105.0  -0.6519784     14.86762 0.9276257      8.698145 7.627036 3.409373 6.286034 2.713807 1.341002       4.357588 0.01 
1 1 1 -11 32 12 o 6.917621 2.628764  6.081111       7.013283 13.75452      -80.3  8.727421       13.18068 5.036005       8.283188 8.561516 3.491976 6.947952 2.791815 1.613564       4.470809 0.02 
1 1 1 -11 32 13 o 7.664351 2.586179  9.003088       6.566559 10.08834      -44.1  7.984540       11.12535 9.547633       8.134659 8.042728 3.234200 7.975031 2.866179 0.6769705E-01  4.321462 0.02 
1 1 1 -11 32 14 o 6.812033 2.649149  5.794344       7.237918 13.94803      85.1   0.000000       0.000000 5.794344       7.237918 ?        ?        6.812033 2.649149 ?              ?        0.02 
1 1 1 -11 32 15 o 8.406675 3.344177  10.24815       11.76441 18.70153      -114.2 0.000000       0.000000 10.24815       11.76441 ?        ?        8.406675 3.344177 ?              ?        0.03 
1 1 1 -11 32 16 o 7.346308 3.182785  4.185620       12.04882 16.60740      87.7   0.000000       0.000000 4.185620       12.04882 ?        ?        7.346308 3.182785 ?              ?        0.03 
1 1 1 -11 32 17 o 7.413808 3.288588  3.475025       13.56132 3.083025      -22.2  0.000000       0.000000 3.475025       13.56132 ?        ?        7.413808 3.288588 ?              ?        0.00 
1 1 1 -11 32 18 o 12.54581 3.915482  33.23706       15.21588 2.735225      -129.6 0.000000       0.000000 33.23706       15.21588 ?        ?        12.54581 3.915482 ?              ?        0.01 
1 1 1 -11 32 19 o 8.982886 4.110768  12.76075       23.17365 3.931264      -100.0 0.000000       0.000000 12.76075       23.17365 ?        ?        8.982886 4.110768 ?              ?        0.01 
1 1 1 -11 32 20 f 6.825541 3.360730  -18.76491      22.64367 7.115237      47.8   0.000000       0.000000 -18.76491      22.64367 ?        ?        6.825541 3.360730 ?              ?        0.01 
1 1 1 -11 33 1  o 17.91658 4.177525  56.45863       20.52478 6.626928      23.3   49.76730       23.76184 76.12144       40.73302 16.14174 4.866567 17.88925 6.415580 -1.747509      8.052524 0.02 
1 1 1 -11 33 2  o 9.884699 3.137817  15.59222       9.732292 9.010676      -58.2  4.869786       21.08439 18.49531       10.97097 9.477829 4.156302 10.64860 3.324962 -1.170768      5.322614 0.02 
1 1 1 -11 33 3  o 13.05273 3.062055  27.62481       10.97280 19.09325      145.5  0.000000       0.000000 27.62481       10.97280 ?        ?        13.05273 3.062055 ?              ?        0.04 
1 1 1 -11 33 4  o 9.141539 3.142341  12.86136       9.701281 5.523832      -97.0  33.87843       22.29570 7.952919       10.77474 13.44232 4.754346 8.162161 3.215070 5.280159       5.739380 0.01 
1 1 1 -11 33 5  o 12.26072 3.088422  24.61705       10.57248 7.138798      -13.6  68.59715       23.18997 13.07712       11.87883 19.48388 4.368197 9.357993 3.448383 10.12589       5.565293 0.02 
1 1 1 -11 33 6  o 6.621177 2.842210  1.528749       9.436813 9.593713      -154.9 -6.206590      20.55678 3.594121       10.62220 8.237778 3.806693 7.282763 3.066249 0.9550142      4.888026 0.01 
1 1 1 -11 33 7  o 12.14588 3.080342  24.38166       10.46666 13.62547      4.9    52.72737       21.92418 16.01425       11.91174 16.60364 4.578439 9.941145 3.478446 6.662495       5.749930 0.03 
1 1 1 -11 33 8  o 6.322489 2.757631  0.4357557      9.171978 12.79182      -135.9 -19.61282      19.05297 6.483259       10.46427 6.880177 3.317708 7.720186 3.125185 -0.8400097     4.557847 0.01 
1 1 1 -11 33 9  o 9.928218 3.332929  16.45868       10.90674 4.810803      139.9  44.57286       20.20468 4.897307       12.95668 15.08905 4.473115 7.889597 3.356944 7.199452       5.592659 0.01 
1 1 1 -11 33 10 o 7.610863 2.881470  8.007530       8.407667 17.75181      16.2   12.84096       16.63126 6.348215       9.744555 9.509264 3.905552 7.477010 3.019730 2.032254       4.936811 0.03 
1 1 1 -11 33 11 o 14.48538 3.101813  35.60386       12.17479 10.90014      -150.5 52.93744       17.12242 17.87880       17.31469 17.16059 3.681583 10.21937 4.059727 6.941227       5.480460 0.04 
1 1 1 -11 33 12 o 6.117626 2.717246  -0.3532160     9.289321 8.214340      128.1  0.000000       0.000000 -0.3532160     9.289321 ?        ?        6.117626 2.717246 ?              ?        0.01 
1 1 1 -11 33 13 o 8.456550 2.943865  11.76276       8.525580 8.848914      30.0   0.000000       0.000000 11.76276       8.525580 ?        ?        8.456550 2.943865 ?              ?        0.02 
1 1 1 -11 33 14 o 4.015409 1.908440  -5.973713      5.824533 12.32080      -153.3 0.000000       0.000000 -5.973713      5.824533 ?        ?        4.015409 1.908440 ?              ?        0.01 
1 1 1 -11 33 15 o 9.108326 3.595599  14.79265       13.50253 5.024368      4.9    0.000000       0.000000 14.79265       13.50253 ?        ?        9.108326 3.595599 ?              ?        0.01 
1 1 1 -11 33 16 o 8.368853 3.500923  10.84873       13.71020 1.661338      -118.9 0.000000       0.000000 10.84873       13.71020 ?        ?        8.368853 3.500923 ?              ?        0.00 
1 1 1 -11 33 17 o 8.104150 3.454360  9.885397       13.76225 7.445110      138.2  0.000000       0.000000 9.885397       13.76225 ?        ?        8.104150 3.454360 ?              ?        0.01 
1 1 1 -11 33 18 o 8.216245 3.883531  4.365620       23.48604 3.517593      -30.6  0.000000       0.000000 4.365620       23.48604 ?        ?        8.216245 3.883531 ?              ?        0.01 
1 1 1 -11 33 19 o 9.943626 4.390482  27.07983       23.90237 4.354212      30.9   0.000000       0.000000 27.07983       23.90237 ?        ?        9.943626 4.390482 ?              ?        0.01 
1 1 1 -11 34 1  o 7.166263 3.059652  3.043205       10.82866 8.517021      -2.9   0.000000       0.000000 3.043205       10.82866 ?        ?        7.166263 3.059652 ?              ?        0.01 
1 1 1 -11 34 2  o 18.88607 2.576466  56.02235       13.24081 3.758964      59.3   0.000000       0.000000 56.02235       13.24081 ?        ?        18.88607 2.576466 ?              ?        0.01 
1 1 1 -11 34 3  o 13.79566 4.447925  37.40914       19.49844 9.232772      -112.5 37.18225       23.82158 37.86975       33.94117 13.35227 4.889477 13.06297 5.489338 0.2893000      7.351178 0.02 
1 1 1 -11 34 4  o 10.59615 3.201246  19.07707       10.27428 10.41655      90.9   26.14407       22.39727 17.19361       11.56263 11.73457 4.631315 10.07447 3.431466 1.660097       5.764030 0.02 
1 1 1 -11 34 5  o 12.15432 3.071452  24.94429       10.43276 12.82933      -104.6 33.51559       21.41463 22.27686       11.94633 12.81288 4.644320 11.26308 3.461793 1.549796       5.792556 0.03 
1 1 1 -11 34 6  o 13.11202 2.968117  28.72894       10.61917 4.835359      107.8  15.52220       20.34484 33.67433       12.44963 10.13866 4.254551 14.00847 3.244752 -3.869813      5.350666 0.01 
1 1 1 -11 34 7  o 12.88011 3.162214  28.50966       11.29427 1.648909      -19.1  34.18399       20.39004 25.99808       13.56545 12.83403 4.545928 11.89984 3.694387 0.9341984      5.857811 0.00 
1 1 1 -11 34 8  o 7.341074 2.962440  6.337662       9.369953 8.568673      -57.7  16.73870       18.27414 2.627824       10.91380 10.03840 4.105095 7.001153 3.031214 3.037243       5.102947 0.01 
1 1 1 -11 34 9  f 10.06041 3.151164  17.63007       9.846039 6.829963      91.8   55.57285       19.07792 3.854667       11.49525 16.96451 4.076087 7.279052 3.130936 9.685462       5.139771 0.02 
1 1 1 -11 34 10 o 7.663751 3.144403  7.216038       10.76651 5.049172      175.2  0.000000       0.000000 7.216038       10.76651 ?        ?        7.663751 3.144403 ?              ?        0.01 
1 1 1 -11 34 11 o 9.273653 3.267761  15.20592       10.52505 7.403156      -145.5 0.000000       0.000000 15.20592       10.52505 ?        ?        9.273653 3.267761 ?              ?        0.02 
1 1 1 -11 34 12 o 9.518656 3.190796  16.39930       9.996667 7.861869      78.6   0.000000       0.000000 16.39930       9.996667 ?        ?        9.518656 3.190796 ?              ?        0.02 
1 1 1 -11 34 13 o 5.756918 2.665802  -3.785065      10.15864 10.79097      -132.3 0.000000       0.000000 -3.785065      10.15864 ?        ?        5.756918 2.665802 ?              ?        0.01 
1 1 1 -11 34 14 o 11.95837 2.370153  23.67299       7.638846 3.644837      169.3  0.000000       0.000000 23.67299       7.638846 ?        ?        11.95837 2.370153 ?              ?        0.01 
1 1 1 -11 34 15 o 6.161170 2.908268  -5.646091      13.08971 4.743661      42.8   0.000000       0.000000 -5.646091      13.08971 ?        ?        6.161170 2.908268 ?              ?        0.01 
1 1 1 -11 34 16 o 10.65404 3.924723  26.24836       15.38518 6.247012      -31.2  0.000000       0.000000 26.24836       15.38518 ?        ?        10.65404 3.924723 ?              ?        0.02 
1 1 1 -11 34 17 o 7.543596 3.620758  -2.612497      22.08741 5.957094      -173.6 0.000000       0.000000 -2.612497      22.08741 ?        ?        7.543596 3.620758 ?              ?        0.01 
1 1 1 -11 35 1  o 6.486910 2.827520  1.403100       9.629495 3.092228      55.3   16.62984       21.01450 -2.643920      10.83386 10.12590 4.290484 6.230310 2.835596 3.895587       5.142845 0.00 
1 1 1 -11 35 2  o 17.10275 2.471595  46.63076       11.46799 9.407663      156.6  74.19262       25.26837 39.48093       12.86977 18.62818 4.818949 15.15499 3.142721 3.473187       5.753170 0.04 
1 1 1 -11 35 3  o 8.951333 3.196668  13.36732       10.10158 13.20599      -25.8  36.64753       21.04732 6.399817       11.51442 12.92393 4.614375 7.686741 3.211442 5.237189       5.621904 0.02 
1 1 1 -11 35 4  o 9.476031 3.224768  15.58252       10.21128 3.778479      135.9  6.254333       20.45417 18.67913       11.78491 8.854845 3.975449 10.17363 3.464309 -1.318784      5.273105 0.01 
1 1 1 -11 35 5  o 14.05763 4.814207  45.90967       22.76470 8.017548      -156.4 45.90967       22.76470 0.000000       0.000000 14.05763 4.814207 ?        ?        ?              ?        0.03 
1 1 1 -11 35 6  o 10.34380 3.197035  19.15385       10.17181 5.713743      47.9   19.86109       20.02767 18.90800       11.80815 10.25667 4.256200 10.14763 3.467460 0.1090431      5.489855 0.01 
1 1 1 -11 35 7  o 5.303403 2.484570  -5.898495      9.241600 5.658848      -102.8 1.965102       18.29364 -8.593006      10.70852 8.039397 3.668876 5.462132 2.593635 2.577266       4.493060 0.01 
1 1 1 -11 35 8  o 13.23410 2.881239  30.18416       10.35049 12.03574      144.6  42.03294       19.66395 25.64314       12.17337 13.63999 4.471825 11.62594 3.478339 2.014047       5.665339 0.04 
1 1 1 -11 35 9  o 7.888338 3.201966  8.973678       11.01918 9.663834      4.2    0.000000       0.000000 8.973678       11.01918 ?        ?        7.888338 3.201966 ?              ?        0.02 
1 1 1 -11 35 10 o 9.994463 3.393105  19.03136       11.30441 8.525004      -149.7 0.000000       0.000000 19.03136       11.30441 ?        ?        9.994463 3.393105 ?              ?        0.02 
1 1 1 -11 35 11 o 6.594349 2.896447  2.546018       10.27663 7.626442      27.5   0.000000       0.000000 2.546018       10.27663 ?        ?        6.594349 2.896447 ?              ?        0.01 
1 1 1 -11 35 12 o 8.080591 3.132763  11.20210       10.09766 2.542526      105.5  0.000000       0.000000 11.20210       10.09766 ?        ?        8.080591 3.132763 ?              ?        0.00 
1 1 1 -11 35 13 o 6.338202 2.733082  3.396788       8.801702 5.929181      -85.0  0.000000       0.000000 3.396788       8.801702 ?        ?        6.338202 2.733082 ?              ?        0.01 
1 1 1 -11 35 14 o 7.994981 3.434322  10.16101       13.79629 2.132841      4.0    0.000000       0.000000 10.16101       13.79629 ?        ?        7.994981 3.434322 ?              ?        0.00 
1 1 1 -11 36 1  o 5.212053 2.491868  -9.629358      10.23813 10.73672      -136.5 -1.733262      21.79115 -11.86608      11.59791 8.134300 3.812217 5.406357 2.602331 2.727943       4.615747 0.01 
1 1 1 -11 36 2  o 8.642653 3.201487  12.71109       10.26210 13.29511      170.1  26.27775       21.59638 8.754450       11.66293 10.89652 4.460120 7.961471 3.270292 2.935046       5.530595 0.02 
1 1 1 -11 36 3  o 10.22105 3.649946  20.24756       13.16929 7.157665      -54.0  0.000000       0.000000 20.24756       13.16929 ?        ?        10.22105 3.649946 ?              ?        0.02 
1 1 1 -11 36 4  o 8.540338 3.133659  12.51718       9.792384 10.33985      43.8   21.04511       20.83502 10.09928       11.09407 10.14339 4.283767 8.104476 3.239681 2.038917       5.370865 0.02 
1 1 1 -11 36 5  o 5.617078 2.610987  -4.390059      9.887543 8.261879      178.0  11.27690       19.97584 -9.474050      11.37929 8.953191 3.980217 5.509825 2.632278 3.443366       4.771899 0.01 
1 1 1 -11 36 6  o 7.693357 3.078673  8.860717       10.02981 2.811638      64.9   24.65449       20.36555 3.803376       11.52429 10.45304 4.310472 7.045998 3.081769 3.407046       5.298817 0.00 
1 1 1 -11 36 7  o 9.699098 4.394450  18.56057       25.66080 1.644122      -95.5  0.000000       0.000000 18.56057       25.66080 ?        ?        9.699098 4.394450 ?              ?        0.00 
1 1 1 -11 36 8  o 5.856589 2.744181  -4.914241      11.28164 4.611902      70.0   0.000000       0.000000 -4.914241      11.28164 ?        ?        5.856589 2.744181 ?              ?        0.01 
1 1 1 -11 36 9  f 4.693209 2.308157  -16.12852      10.58020 8.201096      178.6  0.000000       0.000000 -16.12852      10.58020 ?        ?        4.693209 2.308157 ?              ?        0.01 
1 1 1 -11 36 10 f 7.419806 3.135407  7.529765       11.17257 9.858163      -55.0  0.000000       0.000000 7.529765       11.17257 ?        ?        7.419806 3.135407 ?              ?        0.02 
1 1 1 -11 36 11 o 8.278800 3.208750  12.58785       10.59131 9.495856      48.5   0.000000       0.000000 12.58785       10.59131 ?        ?        8.278800 3.208750 ?              ?        0.02 
1 1 1 -11 37 3  o 5.934952 2.713539  -1.756678      10.06792 3.932087      -163.6 -14.93401      21.08447 2.135296       11.45867 6.956925 3.386375 6.751534 3.007195 0.2053914      4.528880 0.01 
1 1 1 -11 37 4  o 4.561669 2.227356  -12.99219      9.323333 2.836551      70.4   -8.717872      20.68843 -14.08148      10.44399 7.234065 3.480448 4.816641 2.353056 2.417424       4.201237 0.00 
1 1 1 -10 0  1  o 186.2636 3.035493  4851.061       157.8730 109.7346      180.0  4851.061       157.8730 4851.061       157.8730 186.2636 3.035493 186.2636 3.035493 0.000000       0.000000 0.25 
1 1 1 -10 0  3  o 51.74144 1.644604  375.1353       23.72002 46.56295      0.0    375.1353       23.72002 375.1353       23.72002 51.74144 1.644604 51.74144 1.644604 0.000000       0.000000 0.03 
1 1 1 -10 0  4  o 65.22604 2.401082  596.7875       43.62138 203.6720      0.0    596.7875       43.62138 596.7875       43.62138 65.22604 2.401082 65.22604 2.401082 0.000000       0.000000 0.19 
1 1 1 -10 0  5  o 885.9230 12.96251  109991.0       3206.906 366.3102      0.0    109991.0       3206.906 109991.0       3206.906 885.9230 12.96251 885.9230 12.96251 0.000000       0.000000 1.00 
1 1 1 -10 0  6  o 259.2185 3.991606  9395.641       288.9298 43.54037      0.0    9395.641       288.9298 9395.641       288.9298 259.2185 3.991606 259.2185 3.991606 0.000000       0.000000 0.15 
1 1 1 -10 0  7  o 50.95847 1.602230  363.8440       22.76030 184.2627      180.0  363.8440       22.76030 363.8440       22.76030 50.95847 1.602230 50.95847 1.602230 0.000000       0.000000 0.12 
1 1 1 -10 0  8  o 265.8991 4.083132  9886.302       303.1728 67.50300      180.0  9886.302       303.1728 9886.302       303.1728 265.8991 4.083132 265.8991 4.083132 0.000000       0.000000 0.23 
1 1 1 -10 0  9  o 66.61293 2.420841  622.3777       44.91905 135.2339      0.0    622.3777       44.91905 622.3777       44.91905 66.61293 2.420841 66.61293 2.420841 0.000000       0.000000 0.12 
1 1 1 -10 0  10 o 118.4865 2.197638  1963.374       72.69402 188.4271      0.0    1963.374       72.69402 1963.374       72.69402 118.4865 2.197638 118.4865 2.197638 0.000000       0.000000 0.31 
1 1 1 -10 0  11 o 153.8141 2.613052  3308.305       112.2205 76.51295      180.0  3308.305       112.2205 3308.305       112.2205 153.8141 2.613052 153.8141 2.613052 0.000000       0.000000 0.18 
1 1 1 -10 0  12 o 530.6123 6.383919  39382.50       946.0931 214.2973      0.0    39382.50       946.0931 39382.50       946.0931 530.6123 6.383919 530.6123 6.383919 0.000000       0.000000 0.95 
1 1 1 -10 0  13 o 443.4108 5.376291  27497.82       665.8188 66.62636      180.0  27497.82       665.8188 27497.82       665.8188 443.4108 5.376291 443.4108 5.376291 0.000000       0.000000 0.48 
1 1 1 -10 0  15 o 18.66858 2.210229  50.70726       11.10357 26.17442      180.0  50.70726       11.10357 50.70726       11.10357 18.66858 2.210229 18.66858 2.210229 0.000000       0.000000 0.01 
1 1 1 -10 0  16 o 235.2416 3.013942  7738.383       198.0155 136.6378      180.0  7738.383       198.0155 7738.383       198.0155 235.2416 3.013942 235.2416 3.013942 0.000000       0.000000 0.67 
1 1 1 -10 0  17 o 146.8146 2.532808  3015.290       103.8223 103.6645      0.0    3015.290       103.8223 3015.290       103.8223 146.8146 2.532808 146.8146 2.532808 0.000000       0.000000 0.39 
1 1 1 -10 0  18 o 292.6088 4.468297  11995.44       365.1000 3.429166      180.0  11995.44       365.1000 11995.44       365.1000 292.6088 4.468297 292.6088 4.468297 0.000000       0.000000 0.04 
1 1 1 -10 0  19 o 180.2688 4.199026  4558.501       211.2260 24.62667      0.0    4558.501       211.2260 4558.501       211.2260 180.2688 4.199026 180.2688 4.199026 0.000000       0.000000 0.17 
1 1 1 -10 0  20 o 121.7531 2.268253  2074.723       77.09783 36.86494      180.0  2074.723       77.09783 2074.723       77.09783 121.7531 2.268253 121.7531 2.268253 0.000000       0.000000 0.18 
1 1 1 -10 0  21 o 6.776994 3.848725  8.364013       11.30310 54.75061      0.0    8.364013       11.30310 8.364013       11.30310 6.776994 3.848725 6.776994 3.848725 0.000000       0.000000 0.01 
1 1 1 -10 0  22 o 7.441894 3.149610  10.97507       6.622788 16.21823      0.0    10.97507       6.622788 10.97507       6.622788 7.441894 3.149610 7.441894 3.149610 0.000000       0.000000 0.00 
1 1 1 -10 0  23 o 111.1936 1.770896  1729.867       54.98386 4.183454      0.0    1729.867       54.98386 1729.867       54.98386 111.1936 1.770896 111.1936 1.770896 0.000000       0.000000 0.02 
1 1 1 -10 0  24 o 75.89079 1.947870  807.0590       41.23946 5.029322      180.0  807.0590       41.23946 807.0590       41.23946 75.89079 1.947870 75.89079 1.947870 0.000000       0.000000 0.02 
1 1 1 -10 0  25 o 45.98497 2.097326  297.7160       26.81786 60.29762      0.0    297.7160       26.81786 297.7160       26.81786 45.98497 2.097326 45.98497 2.097326 0.000000       0.000000 0.11 
1 1 1 -10 0  26 o 76.96916 1.599390  829.6111       34.36044 42.52561      180.0  829.6111       34.36044 829.6111       34.36044 76.96916 1.599390 76.96916 1.599390 0.000000       0.000000 0.14 
1 1 1 -10 0  27 o 34.29250 1.693822  165.7578       16.13775 3.126072      180.0  165.7578       16.13775 165.7578       16.13775 34.29250 1.693822 34.29250 1.693822 0.000000       0.000000 0.01 
1 1 1 -10 0  28 o 84.78218 2.238149  1010.545       52.93217 26.31635      180.0  1010.545       52.93217 1010.545       52.93217 84.78218 2.238149 84.78218 2.238149 0.000000       0.000000 0.13 
1 1 1 -10 0  29 o 4.096953 2.651894  -0.2302065     7.150752 54.07589      0.0    -0.2302065     7.150752 -0.2302065     7.150752 4.096953 2.651894 4.096953 2.651894 0.000000       0.000000 0.01 
1 1 1 -10 0  30 o 62.79209 1.635688  554.2960       28.65166 59.71515      180.0  554.2960       28.65166 554.2960       28.65166 62.79209 1.635688 62.79209 1.635688 0.000000       0.000000 0.28 
1 1 1 -10 0  31 o 36.02647 1.736364  183.7786       17.38432 6.623368      0.0    183.7786       17.38432 183.7786       17.38432 36.02647 1.736364 36.02647 1.736364 0.000000       0.000000 0.02 
1 1 1 -10 0  32 o 21.62589 2.019645  67.82260       11.94424 18.51210      0.0    67.82260       11.94424 67.82260       11.94424 21.62589 2.019645 21.62589 2.019645 0.000000       0.000000 0.04 
1 1 1 -10 0  33 o 8.717523 5.143487  15.29772       21.42177 7.006828      0.0    15.29772       21.42177 15.29772       21.42177 8.717523 5.143487 8.717523 5.143487 0.000000       0.000000 0.01 
1 1 1 -10 0  34 o 9.836748 3.597531  18.83290       9.115849 14.32555      0.0    18.83290       9.115849 18.83290       9.115849 9.836748 3.597531 9.836748 3.597531 0.000000       0.000000 0.02 
1 1 1 -10 0  35 o 6.521608 4.166857  4.516523       16.93406 10.41471      180.0  4.516523       16.93406 4.516523       16.93406 6.521608 4.166857 6.521608 4.166857 0.000000       0.000000 0.01 
1 1 1 -10 0  36 o 16.50834 4.176965  48.79202       16.65801 5.656877      180.0  48.79202       16.65801 48.79202       16.65801 16.50834 4.176965 16.50834 4.176965 0.000000       0.000000 0.01 
1 1 1 -10 0  37 o 16.12747 3.536091  44.54256       13.94827 14.71830      0.0    44.54256       13.94827 44.54256       13.94827 16.12747 3.536091 16.12747 3.536091 0.000000       0.000000 0.03 
1 1 1 -10 1  1  o 330.4829 4.985467  15267.60       460.3262 214.4529      -3.4   15267.60       460.3262 0.000000       0.000000 330.4829 4.985467 ?        ?        ?              ?        0.65 
1 1 1 -10 1  2  o 491.0214 5.921930  33714.19       812.4086 18.34956      108.0  33947.38       1002.217 33267.32       1387.347 492.5916 7.282223 487.2828 10.19045 5.308746       12.52501 0.12 
1 1 1 -10 1  3  o 357.9983 3.792279  17911.24       379.3080 86.19986      -175.3 17958.79       537.9093 17864.21       534.9481 358.3972 5.371971 357.4531 5.356508 0.9440918      7.586188 0.40 
1 1 1 -10 1  4  o 82.34089 1.283275  947.1818       29.52202 81.36433      -115.5 952.6711       42.02983 941.8362       41.47656 82.57707 1.821744 82.10621 1.808073 0.4708633      2.566686 0.10 
1 1 1 -10 1  5  o 195.2765 2.555805  5328.026       139.4403 149.4552      79.0   5450.341       246.8143 5270.683       168.9944 197.4650 4.473727 194.2135 3.114456 3.251495       5.451061 0.37 
1 1 1 -10 1  6  o 194.5564 2.206885  5288.541       119.9599 81.09240      -136.3 5411.498       173.2807 5175.376       166.2363 196.7901 3.151637 192.4500 3.091700 4.340103       4.414909 0.21 
1 1 1 -10 1  7  o 425.6157 5.157486  25326.07       613.2910 36.92815      -21.4  25456.57       1068.294 25261.92       749.0154 426.3618 8.968127 424.9910 6.308123 1.370758       10.96448 0.20 
1 1 1 -10 1  8  o 326.2435 3.474171  14874.00       316.6678 118.5629      23.9   14801.18       445.5810 14948.32       450.1253 325.3834 4.901403 326.9953 4.926983 -1.611938      6.949742 0.45 
1 1 1 -10 1  9  o 424.2704 4.452852  25162.17       527.8273 91.55879      -108.0 25023.54       741.9071 25304.26       751.0989 422.9646 6.278193 425.3267 6.320678 -2.362061      8.908798 0.47 
1 1 1 -10 1  10 o 479.5808 5.786208  32167.43       775.2944 115.1818      38.6   32507.79       960.0875 31529.48       1314.429 481.9642 7.129930 474.2599 9.919959 7.704285       12.21644 0.61 
1 1 1 -10 1  11 o 370.7100 3.918110  19209.05       405.8091 2.623424      61.6   19076.69       569.8024 19345.28       578.0888 369.3230 5.522135 371.9106 5.563462 -2.587616      7.838755 0.01 
1 1 1 -10 1  12 f 175.3753 2.038565  4297.298       99.88580 88.10197      175.0  4276.217       140.8070 4318.654       141.7171 174.9289 2.881058 175.7946 2.885398 -0.8657684     4.077501 0.24 
1 1 1 -10 1  13 o 349.7659 3.030832  17097.66       296.1762 62.66082      -168.0 17197.99       421.1348 16999.47       416.6147 350.7086 4.297975 348.6802 4.276579 2.028412       6.063144 0.36 
1 1 1 -10 1  14 o 317.2022 3.391019  14065.85       300.5227 92.08566      5.5    14395.57       434.5756 13763.66       416.0368 320.7778 4.848978 313.6679 4.747345 7.109863       6.786006 0.48 
1 1 1 -10 1  15 o 143.9687 1.451996  2895.974       58.40421 31.47307      -65.4  2910.083       83.05524 2882.174       82.14436 144.3059 2.060024 143.6125 2.047267 0.6933136      2.904307 0.10 
1 1 1 -10 1  16 o 256.2670 2.506018  9180.872       179.4269 36.21489      -148.2 8894.124       274.2659 9395.422       237.2385 252.1029 3.893886 259.1768 3.276258 -7.073975      5.088832 0.23 
1 1 1 -10 1  17 o 87.69010 1.165533  1074.428       28.55526 36.40875      31.2   1119.945       41.37109 1033.013       39.46291 89.51831 1.654148 85.97414 1.642898 3.544174       2.331377 0.09 
1 1 1 -10 1  18 o 61.68189 1.538499  531.7721       26.51342 71.83930      176.7  0.000000       0.000000 531.7721       26.51342 ?        ?        61.68189 1.538499 ?              ?        0.15 
1 1 1 -10 1  19 o 126.8659 1.631923  2250.116       57.84359 25.36317      9.8    2235.343       81.24566 2265.301       82.37235 126.4007 2.300593 127.2435 2.317048 -0.8427963     3.265186 0.12 
1 1 1 -10 1  20 o 18.62218 1.683550  48.88464       8.664744 32.43625      53.9   48.21355       11.88662 49.64556       12.65725 18.41057 2.365491 18.66895 2.488585 -0.2583866     3.433454 0.02 
1 1 1 -10 1  21 o 90.94501 1.612363  1156.568       40.96874 61.23852      -173.6 1192.693       50.66816 1088.349       69.62731 92.33220 1.964134 88.08560 2.832886 4.246597       3.447182 0.22 
1 1 1 -10 1  22 o 20.33398 1.448591  58.10511       8.175708 20.57424      -73.1  72.91574       10.00918 28.41315       14.17200 22.77937 1.582540 13.96190 3.607469 8.817470       3.939323 0.02 
1 1 1 -10 1  23 o 33.55285 1.362494  157.6740       12.74590 98.80269      45.3   205.2292       17.30310 101.2569       18.84649 38.26949 1.621984 26.75874 2.551752 11.51074       3.023619 0.13 
1 1 1 -10 1  24 o 48.08581 1.174282  323.2766       15.77612 130.4913      -150.7 338.1790       19.80486 297.4024       26.09625 49.15013 1.443801 46.03872 2.033842 3.111412       2.494208 0.24 
1 1 1 -10 1  25 o 70.94356 1.228222  703.8701       24.34449 20.04235      -101.3 756.8527       31.41817 624.2639       38.51122 73.54260 1.529083 66.71125 2.068724 6.831352       2.572491 0.06 
1 1 1 -10 1  26 o 104.4176 1.383561  1525.742       40.36294 63.70377      66.9   1534.859       64.81991 1519.968       51.58429 104.5870 2.218299 104.1620 1.772545 0.4249420      2.839501 0.28 
1 1 1 -10 1  27 o 27.99708 1.853871  110.4287       14.41950 50.92412      -129.6 112.7308       18.02171 106.3329       24.03881 28.22453 2.305448 27.23678 3.221246 0.9877472      3.961252 0.07 
1 1 1 -10 1  28 o 50.36286 1.463268  355.9371       20.56763 50.99358      38.4   395.1719       26.94244 301.1364       31.84159 53.00348 1.822082 46.11928 2.480287 6.884201       3.077631 0.15 
1 1 1 -10 1  29 o 42.34051 1.169226  251.4562       13.81814 23.20954      -86.8  252.7448       19.30994 250.1039       19.78220 42.36706 1.634396 42.13459 1.683839 0.2324715      2.346606 0.07 
1 1 1 -10 1  30 o 42.21918 1.561968  251.3141       18.39261 10.87862      49.6   185.9912       29.79883 291.5154       23.37689 35.85150 3.002512 45.39358 1.847096 -9.542084      3.525173 0.04 
1 1 1 -10 1  31 o 58.55051 1.503343  484.0653       24.57199 18.56370      -43.8  430.2978       37.92176 522.9779       32.26068 54.69316 2.488190 60.66469 1.905749 -5.971535      3.134162 0.09 
1 1 1 -10 1  32 o 9.258609 2.521085  12.86404       6.695798 28.00949      61.5   10.01854       7.075796 37.24196       20.71069 8.343598 2.678454 15.16467 4.536916 -6.821072      5.268559 0.02 
1 1 1 -10 1  33 f 29.99757 2.232797  131.5434       18.57891 23.11109      -158.9 125.2824       26.48263 137.6114       26.07130 28.46952 3.396334 30.04437 3.152822 -1.574848      4.634153 0.07 
1 1 1 -10 1  34 o 18.68926 1.560902  50.41403       8.076034 10.93371      -8.6   42.40033       11.36449 58.58982       11.47884 16.70738 2.512319 19.91273 2.094601 -3.205349      3.270948 0.02 
1 1 1 -10 1  35 o 30.05113 1.923067  133.0505       16.06131 8.743970      -106.3 242.1525       25.61376 62.35320       20.61857 40.15018 2.292897 18.90467 4.027118 21.24551       4.634119 0.03 
1 1 1 -10 1  36 o 5.916261 2.582437  0.1600054      8.056921 19.23339      36.4   7.649204       11.43853 -7.214221      11.35039 8.083679 3.269198 5.946558 2.775275 2.137121       4.288334 0.01 
1 1 1 -10 1  37 o 19.19591 2.736904  59.61283       14.26320 8.468980      172.9  59.61283       14.26320 0.000000       0.000000 19.19591 2.736904 ?        ?        ?              ?        0.02 
1 1 1 -10 2  1  o 217.3678 2.807454  6601.807       170.4977 47.44588      176.4  6610.412       209.0536 6584.714       294.6428 217.4979 3.440264 217.0405 4.858971 0.4573669      5.953571 0.12 
1 1 1 -10 2  2  o 240.3682 2.645661  8072.719       177.6732 185.7707      110.4  8074.034       251.4704 8071.408       251.0659 240.3642 3.744608 240.3252 3.739190 0.3894043E-01  5.291845 0.49 
1 1 1 -10 2  3  o 396.0934 4.172295  21927.77       461.7250 119.4594      -44.9  22257.47       663.2379 21617.71       643.1796 398.9563 5.950222 393.1871 5.854936 5.769165       8.347779 0.53 
1 1 1 -10 2  4  o 222.7505 2.473991  6932.613       153.9670 44.86131      -171.9 7184.375       225.3498 6712.193       210.8566 226.7372 3.557325 219.1622 3.443583 7.574997       4.951043 0.13 
1 1 1 -10 2  5  o 771.4030 11.30070  83444.45       2435.553 273.7711      -174.4 0.000000       0.000000 83444.45       2435.553 ?        ?        771.4030 11.30070 ?              ?        0.91 
1 1 1 -10 2  6  o 385.2427 5.742748  20752.86       618.1088 155.5677      171.4  0.000000       0.000000 20752.86       618.1088 ?        ?        385.2427 5.742748 ?              ?        0.61 
1 1 1 -10 2  7  o 760.2368 7.865376  80890.50       1670.626 209.8379      -5.9   82171.61       2403.008 79692.03       2324.205 765.4833 11.23592 753.8967 11.03448 11.58655       15.74819 0.87 
1 1 1 -10 2  8  o 456.4574 4.775340  29126.79       608.9973 165.1082      -88.5  29367.64       868.7481 28894.06       853.9471 458.1735 6.786613 454.4702 6.725348 3.703308       9.554498 0.69 
1 1 1 -10 2  9  o 327.5504 3.487897  14993.82       319.1924 76.10502      -120.2 14730.55       443.0795 15277.85       460.2208 324.5991 4.885664 330.5689 4.983029 -5.969788      6.978559 0.33 
1 1 1 -10 2  10 o 530.2217 5.521779  39315.93       817.9888 51.70235      104.5  39017.39       1147.524 39624.34       1166.327 527.9219 7.780032 532.0024 7.846857 -4.080444      11.04998 0.36 
1 1 1 -10 2  11 o 90.26474 2.691671  1139.530       67.80560 106.6140      88.2   0.000000       0.000000 1139.530       67.80560 ?        ?        90.26474 2.691671 ?              ?        0.15 
1 1 1 -10 2  12 f 157.6334 2.651260  3472.256       116.7647 56.07459      -86.3  0.000000       0.000000 3472.256       116.7647 ?        ?        157.6334 2.651260 ?              ?        0.14 
1 1 1 -10 2  13 o 122.4453 1.426222  2094.647       48.79105 88.08401      -101.0 2309.902       83.16206 1981.662       60.25033 128.5720 2.315091 119.0934 1.810761 9.478584       2.939133 0.19 
1 1 1 -10 2  14 f 123.4699 1.431306  2129.907       49.37471 67.93060      132.8  2096.480       63.29081 2181.884       78.92072 122.4918 1.849366 124.9550 2.260615 -2.463226      2.920708 0.16 
1 1 1 -10 2  15 o 292.8361 2.579259  11986.25       211.0233 81.61996      -82.1  12037.74       299.8394 11935.71       297.0444 293.3781 3.658055 292.1339 3.639390 1.244202       5.160089 0.47 
1 1 1 -10 2  16 o 286.8999 2.535457  11507.40       203.2345 89.17673      85.4   11551.28       288.6825 11464.28       286.1681 287.3343 3.596021 286.2523 3.578172 1.081909       5.072936 0.55 
1 1 1 -10 2  17 o 170.8979 2.343575  4083.681       111.8991 107.6546      -67.8  0.000000       0.000000 4083.681       111.8991 ?        ?        170.8979 2.343575 ?              ?        0.46 
1 1 1 -10 2  18 o 64.89310 1.314460  588.5055       23.83179 60.07027      142.1  690.7677       33.15292 479.1597       34.28192 70.29642 1.688020 58.49926 2.100921 11.79716       2.695048 0.14 
1 1 1 -10 2  19 o 53.44001 1.055885  399.0766       15.76500 45.49112      -81.3  390.7720       19.77867 413.5445       26.10592 52.85879 1.340354 54.35815 1.721120 -1.499359      2.181468 0.09 
1 1 1 -10 2  20 o 97.49487 1.264202  1328.545       34.43572 45.20478      125.4  1312.301       43.71199 1355.116       55.90685 96.88068 1.614926 98.42332 2.033088 -1.542633      2.596427 0.17 
1 1 1 -10 2  21 o 122.9952 1.615212  2115.416       55.50456 67.32834      -36.7  2135.121       78.63351 2095.848       78.35781 123.5051 2.278831 122.3625 2.292045 1.142555       3.232111 0.32 
1 1 1 -10 2  22 o 136.5537 1.981076  2609.380       75.58152 28.70075      163.1  2609.380       75.58152 0.000000       0.000000 136.5537 1.981076 ?        ?        ?              ?        0.15 
1 1 1 -10 2  23 o 58.48564 1.014072  478.0878       16.57025 12.60496      -18.5  479.4578       23.18920 476.6585       23.68645 58.55470 1.417468 58.38203 1.452145 0.1726723      2.029271 0.03 
1 1 1 -10 2  24 o 85.38071 1.125507  1019.144       26.84844 21.38824      -180.0 1011.045       37.63379 1027.539       38.31420 85.00858 1.584544 85.69789 1.600217 -0.6893082     2.251993 0.07 
1 1 1 -10 2  25 f 55.85535 1.319148  436.3939       20.58586 29.15220      -64.8  490.4375       31.51573 396.1761       27.18713 59.14010 1.909872 53.15564 1.833386 5.984463       2.647435 0.07 
1 1 1 -10 2  26 o 62.15229 1.177902  540.3205       20.45395 23.83748      118.5  573.2314       31.68063 516.7961       26.78444 63.94077 1.775111 60.73282 1.579855 3.207947       2.376334 0.07 
1 1 1 -10 2  27 o 22.54599 1.747780  71.70010       10.92357 43.54959      -56.1  59.10834       21.27960 76.20538       12.72864 20.04778 3.939708 23.21697 1.981213 -3.169189      4.409820 0.05 
1 1 1 -10 2  28 o 32.78543 1.205193  150.7444       11.02068 24.13700      18.4   156.6457       15.42636 144.5930       15.74988 33.36432 1.660109 32.03601 1.766495 1.328316       2.424142 0.05 
1 1 1 -10 2  29 o 51.21025 1.139367  367.5259       16.30164 32.62659      -129.4 384.5254       23.04463 350.4987       23.06339 52.28069 1.579487 49.89404 1.656786 2.386646       2.289043 0.12 
1 1 1 -10 2  30 o 68.86602 1.164032  665.4783       22.39654 32.11649      86.9   683.0683       31.57518 647.6676       31.77272 69.62357 1.623225 67.77534 1.677922 1.848228       2.334584 0.17 
1 1 1 -10 2  31 o 19.43225 1.975917  54.21362       10.57857 19.43064      153.0  58.83952       11.48029 28.18826       27.23033 20.22918 2.059960 14.19984 5.223004 6.029343       5.614553 0.03 
1 1 1 -10 2  32 o 39.34146 1.427811  219.2990       15.66791 3.663099      -51.2  225.8958       18.61375 203.2634       29.02078 39.82401 1.676683 37.12558 2.818924 2.698433       3.279878 0.01 
1 1 1 -10 2  33 o 19.02079 1.463344  51.73703       7.716796 9.426202      -158.1 38.23675       10.71088 66.30780       11.12743 15.97750 2.479760 21.39544 1.880615 -5.417943      3.112221 0.02 
1 1 1 -10 2  34 o 28.10754 1.832201  114.9009       14.30979 3.083309      -141.6 140.7464       19.17822 82.43912       21.49328 30.82516 2.242186 22.63366 3.512694 8.191500       4.167303 0.01 
1 1 1 -10 2  35 o 7.360842 2.720216  7.218906       7.400866 14.68507      -72.0  24.23480       10.85389 -7.566844      10.11766 12.12654 3.169004 5.586746 2.611579 6.539794       4.106450 0.01 
1 1 1 -10 2  36 o 6.468412 2.711545  2.827656       8.250537 17.16361      82.6   17.32543       11.85470 -10.79156      11.48989 10.14272 3.474057 5.631076 2.677507 4.511648       4.386128 0.01 
1 1 1 -10 2  37 o 7.746069 2.985307  8.313371       9.129532 8.042198      -140.5 1.969604       12.28245 16.14540       13.64736 7.221697 3.169433 9.766239 3.676970 -2.544542      4.854422 0.01 
1 1 1 -10 3  1  o 183.0538 2.443738  4681.745       124.9810 146.3223      32.6   4635.070       151.7836 4780.029       220.2547 182.1318 2.982828 184.9350 4.262804 -2.803116      5.202765 0.30 
1 1 1 -10 3  2  o 490.6378 5.124065  33652.43       702.4032 85.65491      170.8  34279.47       1012.963 33071.71       974.8303 495.0015 7.324471 486.2175 7.176085 8.783997       10.25398 0.46 
1 1 1 -10 3  3  f 313.9628 3.357323  13774.50       294.4978 174.6132      -27.2  13922.54       421.2068 13632.93       411.9142 315.5937 4.777011 312.2963 4.720946 3.297333       6.716187 0.57 
1 1 1 -10 3  4  o 264.2392 2.871421  9756.165       211.9849 285.4919      148.8  10056.74       309.0906 9489.227       291.2849 268.2446 4.124241 260.5699 4.001132 7.674713       5.746166 0.69 
1 1 1 -10 3  5  o 404.0237 4.906316  22819.27       553.8259 134.9639      -53.2  23184.00       975.2874 22645.68       672.8326 406.9441 8.578020 402.4147 5.984424 4.529327       10.45924 0.57 
1 1 1 -10 3  6  o 325.1471 4.898121  14779.27       444.9593 143.6482      20.6   0.000000       0.000000 14779.27       444.9593 ?        ?        325.1471 4.898121 ?              ?        0.52 
1 1 1 -10 3  7  o 379.7595 4.627549  20159.63       490.9875 165.2970      3.8    19765.60       832.8440 20369.52       607.8492 375.7915 7.932424 381.6666 5.700341 -5.875153      9.768175 0.63 
1 1 1 -10 3  8  o 97.76271 1.392067  1335.224       38.02281 49.28155      -178.9 1368.188       54.55688 1304.091       53.02076 98.95903 1.973255 96.61327 1.964257 2.345764       2.784249 0.06 
1 1 1 -10 3  9  o 678.1017 7.028035  64342.27       1331.495 242.6187      56.6   66132.91       1938.801 62743.85       1831.790 686.8612 10.10307 669.0986 9.798841 17.76263       14.07442 0.88 
1 1 1 -10 3  10 o 552.9551 5.754568  42764.74       889.0238 62.12036      -128.4 42366.59       1245.315 43178.55       1269.575 550.0483 8.103405 555.2809 8.183421 -5.232666      11.51666 0.44 
1 1 1 -10 3  12 o 148.1753 3.582711  3068.920       148.3195 56.62789      162.2  0.000000       0.000000 3068.920       148.3195 ?        ?        148.1753 3.582711 ?              ?        0.14 
1 1 1 -10 3  13 o 312.8078 2.730943  13674.46       238.6718 30.14088      -57.3  13678.97       337.6642 13669.97       337.4016 312.7965 3.863779 312.6937 3.862045 0.1028137      5.462983 0.17 
1 1 1 -10 3  14 o 109.3450 1.337267  1670.443       40.85338 78.23424      30.6   1672.896       53.04995 1666.869       64.04033 109.4207 1.735300 109.2183 2.098686 0.2024536      2.723187 0.16 
1 1 1 -10 3  15 o 38.48365 1.036304  207.0577       11.13215 60.95540      175.0  212.5585       15.97383 201.8634       15.52235 38.97599 1.469534 37.98151 1.465514 0.9944763      2.075394 0.05 
1 1 1 -10 3  16 o 229.5030 2.569866  7364.137       164.7820 46.18676      -172.2 8223.254       371.1036 7153.150       183.9063 242.1601 5.485065 226.1646 2.910456 15.99554       6.209403 0.27 
1 1 1 -10 3  17 o 139.8321 1.448196  2732.463       56.57767 54.85005      -34.7  2693.021       79.48463 2772.972       80.55185 138.7937 2.049759 140.8390 2.047113 -2.045319      2.896927 0.21 
1 1 1 -10 3  18 o 154.5034 1.684815  3336.971       72.72789 78.39433      32.5   3309.122       112.3477 3357.060       95.41887 153.7836 2.614830 154.9302 2.204384 -1.146591      3.420036 0.40 
1 1 1 -10 3  19 o 22.43327 1.180124  70.52554       7.370568 25.59686      116.1  67.95475       8.866885 76.27366       13.25871 22.00100 1.450601 23.26101 2.061471 -1.260014      2.520696 0.02 
1 1 1 -10 3  20 o 65.97837 1.102603  608.3646       20.32504 21.67763      -42.0  613.1483       25.78250 600.5110       33.03508 66.22908 1.393367 65.50344 1.806822 0.7256393      2.281683 0.06 
1 1 1 -10 3  21 o 45.49958 1.242133  289.5889       15.77538 41.45635      34.6   282.2556       21.47600 298.1829       23.24884 44.89151 1.715451 46.13611 1.807134 -1.244606      2.491687 0.08 
1 1 1 -10 3  22 o 102.1963 1.311653  1460.110       37.45112 101.4118      -147.2 1492.626       48.33524 1411.265       59.24109 103.3029 1.674713 100.4109 2.111697 2.892036       2.695168 0.38 
1 1 1 -10 3  23 o 43.28341 1.414474  262.2641       17.08220 59.93897      13.2   262.2641       17.08220 0.000000       0.000000 43.28341 1.414474 ?        ?        ?              ?        0.10 
1 1 1 -10 3  24 o 93.13830 1.161267  1212.834       30.21837 69.86207      93.0   1229.878       42.73598 1195.791       42.73449 93.75224 1.631553 92.44171 1.654625 1.310524       2.323736 0.26 
1 1 1 -10 3  25 o 71.43637 2.088021  715.8809       41.62927 88.32407      -146.5 0.000000       0.000000 715.8809       41.62927 ?        ?        71.43637 2.088021 ?              ?        0.25 
1 1 1 -10 3  26 o 77.23978 1.132469  834.4343       24.43871 21.51461      -38.3  845.6063       34.22211 822.8078       34.91131 77.71080 1.576212 76.64977 1.630214 1.061035       2.267607 0.07 
1 1 1 -10 3  27 o 52.67453 1.184744  388.2917       17.43557 52.03204      76.4   380.2849       22.57503 400.1286       27.44849 52.07226 1.553448 53.37234 1.843503 -1.300079      2.410748 0.13 
1 1 1 -10 3  28 o 23.73296 1.586488  79.39502       10.45919 33.05481      -56.8  98.89776       20.46051 72.49580       12.16938 26.26935 2.832487 22.62059 1.944392 3.648752       3.435643 0.05 
1 1 1 -10 3  29 o 13.61881 1.666389  26.47249       6.208604 19.86892      80.4   29.53530       8.925474 23.60116       8.641971 14.26811 2.318522 12.68012 2.528115 1.587984       3.430293 0.02 
1 1 1 -10 3  30 o 36.36360 1.441345  186.3087       14.61452 29.70850      168.8  191.4833       16.83964 170.5175       29.41724 36.81973 1.641096 34.25391 3.107621 2.565815       3.514329 0.09 
1 1 1 -10 3  31 o 27.53880 1.310056  107.0345       10.05075 8.454249      -157.9 106.6996       14.63121 107.3338       13.83039 27.33421 1.928230 27.45004 1.813513 -0.1158314     2.647055 0.02 
1 1 1 -10 3  32 o 11.24912 1.872677  18.53086       5.678798 25.02209      8.7    18.53597       8.278936 18.52631       7.804142 11.04801 2.704349 11.07106 2.572249 -0.2304935E-01 3.732287 0.03 
1 1 1 -10 3  33 o 24.69329 1.939034  88.42382       13.27027 24.06450      -176.9 101.0624       16.29961 63.57763       22.85379 26.24989 2.243986 19.55375 4.300475 6.696142       4.850728 0.06 
1 1 1 -10 3  34 o 25.02087 1.622701  90.40499       11.28243 14.53320      -39.4  102.8839       13.36348 59.43398       21.05277 26.59485 1.809276 18.63637 4.149889 7.958483       4.527147 0.04 
1 1 1 -10 3  35 o 15.52478 3.049866  38.95985       12.75657 9.588751      135.2  22.08242       18.13260 55.49876       17.94983 11.42389 4.251112 18.08420 3.678016 -6.660308      5.621366 0.02 
1 1 1 -10 3  36 o 18.32612 2.725770  53.53379       13.53206 6.595031      -45.0  64.69984       19.02061 42.08969       19.25599 19.27894 3.665193 14.74596 4.365679 4.532981       5.700245 0.01 
1 1 1 -10 3  37 o 15.29916 2.277992  36.55591       9.440618 4.655607      -53.6  46.43280       13.36068 26.70745       13.34144 16.70161 2.972203 12.06451 3.648571 4.637104       4.705961 0.01 
1 1 1 -10 4  1  o 452.6832 4.742378  28643.94       599.7930 218.5641      44.2   29046.23       860.9060 28264.48       836.1082 455.7085 6.761729 449.5427 6.657033 6.165802       9.488786 0.74 
1 1 1 -10 4  2  o 257.7252 5.628344  9286.969       405.2737 187.9786      168.5  0.000000       0.000000 9286.969       405.2737 ?        ?        257.7252 5.628344 ?              ?        0.50 
1 1 1 -10 4  3  o 97.23385 1.602227  1320.831       43.52637 97.49896      -82.6  1370.797       77.03964 1297.403       52.75283 99.00944 2.787786 96.36591 1.959348 2.643524       3.407461 0.12 
1 1 1 -10 4  4  o 289.5168 3.118367  11712.51       252.2388 80.41233      -75.4  11919.19       363.4501 11520.47       350.3494 292.0173 4.454771 287.0946 4.367827 4.922699       6.238822 0.28 
1 1 1 -10 4  5  o 478.7749 5.001146  32045.24       668.9778 38.50312      59.0   32300.65       954.0369 31798.18       938.3140 480.4987 7.106605 476.7529 7.044400 3.745819       10.00637 0.23 
1 1 1 -10 4  6  o 292.2884 3.144464  11938.04       256.7846 191.9477      -34.0  11931.98       363.2449 11944.10       363.0517 292.1706 4.449921 292.3191 4.445293 -0.1485596     6.289867 0.58 
1 1 1 -10 4  7  o 629.4085 6.529644  55414.50       1148.241 239.7871      131.4  56735.88       1665.115 54216.43       1585.522 636.4219 9.364581 622.1744 9.121145 14.24756       13.07252 0.86 
1 1 1 -10 4  8  o 152.4660 1.832525  3247.692       78.06095 87.16545      134.6  3399.794       114.6820 3116.383       106.5551 155.9864 2.631467 149.3443 2.553729 6.642075       3.666899 0.18 
1 1 1 -10 4  9  o 328.0483 4.033485  15041.92       369.6827 185.1171      -170.1 15138.35       644.4116 14994.61       451.3371 328.9092 7.012558 327.4860 4.932846 1.423279       8.573735 0.65 
1 1 1 -10 4  10 o 218.6106 4.877859  6682.110       297.9280 150.4860      -5.6   0.000000       0.000000 6682.110       297.9280 ?        ?        218.6106 4.877859 ?              ?        0.45 
1 1 1 -10 4  11 o 376.6719 3.558023  19830.65       374.4405 171.6141      -0.9   20229.88       604.5994 19582.24       476.9100 380.2881 5.690418 374.2417 4.561140 6.046387       7.292795 0.70 
1 1 1 -10 4  12 o 144.1889 1.579643  2904.664       63.63581 159.0166      -169.3 2925.533       101.6437 2891.212       81.60855 144.6927 2.514335 143.8490 2.030571 0.8436890      3.231888 0.37 
1 1 1 -10 4  13 o 196.2021 1.995376  5378.817       109.3803 111.6815      -85.7  5279.373       170.5573 5448.289       142.5558 194.3473 3.141094 197.4499 2.584147 -3.102585      4.067467 0.38 
1 1 1 -10 4  14 o 270.8993 3.401088  10260.49       257.4166 77.39963      -51.6  10993.30       336.1907 9222.038       400.2036 280.3354 4.292368 256.6393 5.581450 23.69604       7.041094 0.39 
1 1 1 -10 4  15 f 110.8793 2.121872  1718.221       65.73255 115.2548      119.9  0.000000       0.000000 1718.221       65.73255 ?        ?        110.8793 2.121872 ?              ?        0.29 
1 1 1 -10 4  16 o 51.84895 1.122531  375.6085       16.26107 98.09822      29.9   388.9109       22.03777 359.7096       24.09262 52.73435 1.497281 50.70553 1.703078 2.028816       2.267669 0.14 
1 1 1 -10 4  17 o 47.33578 1.235296  313.3140       16.32300 92.97782      -162.7 267.1215       20.45483 394.3062       27.08516 43.68465 1.679057 53.08022 1.829099 -9.395561      2.482909 0.13 
1 1 1 -10 4  18 o 55.70935 1.010520  433.6602       15.72837 57.00287      76.8   405.0051       20.28456 476.8629       24.90688 53.81495 1.350190 58.38877 1.528103 -4.573818      2.039145 0.12 
1 1 1 -10 4  19 o 76.73611 1.141657  822.9155       24.47632 68.38884      49.6   831.0905       31.22016 809.8764       39.42881 77.10683 1.449210 76.10065 1.854447 1.006187       2.353547 0.20 
1 1 1 -10 4  20 o 163.4109 1.947170  3735.251       88.89875 85.92449      -176.0 3742.109       125.2382 3728.287       126.2110 163.4541 2.742397 163.1478 2.768888 0.3063202      3.897112 0.48 
1 1 1 -10 4  21 o 61.25375 1.105398  524.3954       18.91744 41.72478      -126.2 530.8702       23.80991 513.3111       31.15321 61.62222 1.382960 60.54857 1.843717 1.073643       2.304750 0.11 
1 1 1 -10 4  22 o 173.7761 1.830709  4225.015       88.88332 60.37447      -128.0 4214.650       113.7856 4241.239       142.3620 173.4771 2.347656 173.9012 2.930089 -0.4241028     3.754585 0.39 
1 1 1 -10 4  23 o 171.9443 1.822821  4137.413       87.56743 50.68739      132.4  4139.149       112.2874 4134.717       139.8918 171.8818 2.338247 171.6503 2.917004 0.2314911      3.738490 0.33 
1 1 1 -10 4  24 o 75.93000 2.516831  809.5303       53.31848 54.35646      67.5   809.5303       53.31848 0.000000       0.000000 75.93000 2.516831 ?        ?        ?              ?        0.17 
1 1 1 -10 4  25 o 67.70370 1.226592  641.0918       23.20189 45.82842      -98.9  624.2640       28.19376 676.4007       40.83961 66.78876 1.510911 69.43126 2.107749 -2.642494      2.593349 0.13 
1 1 1 -10 4  26 o 26.17030 1.583924  96.26054       11.52699 68.12759      19.0   105.1588       13.11692 66.08545       24.15486 27.34257 1.725850 21.20534 4.225498 6.137236       4.564362 0.08 
1 1 1 -10 4  27 o 63.08478 1.110186  556.8542       19.56730 59.52587      -168.3 548.6148       26.84491 566.1940       28.58133 62.56957 1.535635 63.53388 1.611450 -0.9643097     2.225971 0.19 
1 1 1 -10 4  28 o 62.96400 1.112282  555.1393       19.56672 14.83717      -39.1  560.8153       27.10287 548.9607       28.27752 63.21704 1.534512 62.50838 1.620536 0.7086563      2.231785 0.06 
1 1 1 -10 4  29 o 22.07584 2.473058  69.99317       14.99138 11.81164      152.4  61.14908       18.84005 85.25847       24.75187 20.35493 3.434978 23.98571 3.821686 -3.630783      5.138517 0.02 
1 1 1 -10 4  30 o 32.68161 1.230020  150.2103       11.21116 27.21425      64.3   137.6287       15.20019 165.2201       16.60240 31.17228 1.752353 34.16483 1.745107 -2.992550      2.473083 0.07 
1 1 1 -10 4  31 o 12.63205 1.753507  23.03554       6.021945 17.88786      -71.9  17.10231       8.673439 28.55749       8.367434 10.66769 2.854228 13.97210 2.217467 -3.304407      3.614384 0.02 
1 1 1 -10 4  32 o 12.23376 1.910453  21.89511       6.316557 7.541790      23.4   15.36752       9.616892 26.84786       8.376861 10.10724 3.105900 13.45060 2.312435 -3.343367      3.872205 0.01 
1 1 1 -10 4  33 o 12.06382 1.935342  21.47614       6.302590 2.958151      -166.5 15.96861       8.962560 26.86402       8.864663 10.16691 2.970011 13.32754 2.471668 -3.160633      3.863950 0.00 
1 1 1 -10 4  34 o 8.300397 2.388530  10.54037       5.836547 2.931346      173.2  17.34629       8.394026 4.169998       8.120991 10.48324 2.809215 6.843885 2.759312 3.639353       3.937701 0.00 
1 1 1 -10 4  35 o 16.75433 2.212062  42.52466       10.10191 7.538745      128.3  62.44673       12.25592 0.3099724      17.84064 20.35993 2.188900 8.362095 3.736567 11.99784       4.330498 0.02 
1 1 1 -10 4  36 o 22.73437 2.305229  79.40257       14.44006 10.00959      14.8   101.0299       20.33778 57.41614       20.50593 24.95304 2.975794 17.47814 4.242576 7.474905       5.182162 0.03 
1 1 1 -10 4  37 o 11.62201 3.158901  23.43230       10.52353 9.622361      -113.2 35.99475       13.28105 2.238030       17.25061 14.29505 3.379060 8.141941 3.653492 6.153107       4.976550 0.01 
1 1 1 -10 5  1  o 176.4036 2.060087  4347.570       101.5322 131.8170      -48.5  4374.909       144.4721 4320.890       142.7204 176.9469 2.922336 175.8513 2.904890 1.095566       4.120489 0.26 
1 1 1 -10 5  2  o 135.9470 1.959011  2582.062       74.40762 160.8210      -136.9 2658.330       131.3614 2546.031       90.28879 137.9252 3.408894 134.9916 2.393957 2.933609       4.165524 0.25 
1 1 1 -10 5  3  o 130.9042 1.923154  2394.052       70.33614 28.63967      -179.2 2464.886       88.24454 2270.657       116.4696 132.8230 2.377956 127.4313 3.274052 5.391678       4.046492 0.05 
1 1 1 -10 5  4  o 226.2791 2.512913  7154.010       158.8667 199.5622      -45.6  7356.087       231.0442 6972.786       218.7984 229.4305 3.604402 223.3753 3.505889 6.055115       5.028217 0.49 
1 1 1 -10 5  5  o 365.7524 3.871125  18696.04       395.5808 208.3699      6.4    19375.85       580.4578 18106.51       540.5438 372.2528 5.581126 359.8650 5.376264 12.38788       7.749399 0.68 
1 1 1 -10 5  6  o 225.8539 2.502272  7127.218       157.8967 193.0465      -147.0 7141.049       223.9072 7113.536       222.6970 226.0510 3.545281 225.6154 3.532928 0.4355927      5.005058 0.49 
1 1 1 -10 5  7  o 285.8359 3.079607  11416.87       245.9365 127.8444      -104.6 11415.66       347.8922 11418.07       347.7214 285.7773 4.357187 285.8074 4.354588 -0.3018188E-01 6.160155 0.45 
1 1 1 -10 5  8  o 260.3890 2.832433  9474.243       206.0597 164.0828      162.1  9577.179       294.6763 9375.746       288.2546 261.7632 4.029265 258.9973 3.983548 2.765808       5.666007 0.51 
1 1 1 -10 5  9  o 202.6053 4.577982  5738.708       259.1408 192.3048      -49.3  0.000000       0.000000 5738.708       259.1408 ?        ?        202.6053 4.577982 ?              ?        0.49 
1 1 1 -10 5  10 o 63.52505 1.392502  563.7728       24.71449 37.70609      -34.9  604.0444       43.35683 544.3890       30.07993 65.70750 2.365599 62.39825 1.727076 3.309246       2.928967 0.04 
1 1 1 -10 5  11 o 239.7699 2.362064  8032.992       158.2330 37.03143      15.1   8307.806       258.5391 7868.401       200.0832 243.7892 3.795779 237.2823 3.018105 6.506882       4.849422 0.14 
1 1 1 -10 5  12 o 166.4195 1.756143  3869.525       81.65354 5.540684      -90.4  3753.728       126.5148 3952.197       106.8989 163.8915 2.762956 168.1789 2.275050 -4.287430      3.579075 0.02 
1 1 1 -10 5  13 o 247.0125 2.715790  8527.433       187.4243 94.44089      -114.8 7770.651       344.4024 8845.862       223.4022 235.6504 5.231030 251.5608 3.178584 -15.91039      6.121035 0.40 
1 1 1 -10 5  14 o 152.2102 1.503296  3237.046       63.92918 36.00156      -135.7 3205.816       90.01959 3268.824       90.80453 151.4601 2.127297 152.9413 2.125064 -1.481232      3.006874 0.12 
1 1 1 -10 5  15 o 140.6752 1.767080  2765.452       69.45197 100.1507      36.9   2852.354       82.24616 2549.476       129.6593 142.8595 2.060610 134.9614 3.441420 7.898087       4.011169 0.33 
1 1 1 -10 5  16 o 91.13315 1.158063  1160.436       29.48624 131.8660      97.1   1182.925       42.74446 1140.019       40.72825 92.00213 1.662919 90.31930 1.614003 1.682831       2.317392 0.32 
1 1 1 -10 5  17 o 54.32936 1.112761  412.4394       16.89070 111.0285      -165.1 419.0841       25.04911 406.8990       22.87303 54.73262 1.639930 53.93596 1.519384 0.7966614      2.235598 0.18 
1 1 1 -10 5  18 o 276.7100 2.455426  10713.70       189.8290 53.97061      -47.2  10923.01       272.4384 10516.18       264.6484 279.1671 3.492958 273.9279 3.457978 5.239166       4.915116 0.49 
1 1 1 -10 5  19 o 162.0708 1.930919  3673.713       87.43383 40.38631      -177.4 3705.444       123.8147 3642.151       123.4862 162.6737 2.724230 161.2761 2.740550 1.397629       3.864200 0.25 
1 1 1 -10 5  20 o 34.83655 1.102986  169.7766       10.72182 33.99557      -32.2  174.1609       13.08515 160.8186       18.70392 35.27258 1.330177 33.84723 1.986609 1.425354       2.390813 0.05 
1 1 1 -10 5  21 o 110.5447 1.529742  1708.744       47.24621 57.32278      -113.0 1779.253       67.68070 1641.725       65.98405 112.7493 2.148523 108.3011 2.180696 4.448219       3.061305 0.26 
1 1 1 -10 5  22 f 70.22722 1.161995  689.3974       22.79924 108.1799      114.1  671.2518       28.13400 724.1106       38.91293 69.28433 1.453401 71.90660 1.938701 -2.622269      2.423002 0.29 
1 1 1 -10 5  23 o 28.32668 3.483180  114.5068       26.98681 84.18210      -49.1  0.000000       0.000000 114.5068       26.98681 ?        ?        28.32668 3.483180 ?              ?        0.09 
1 1 1 -10 5  24 o 20.10462 1.629798  56.93343       9.076188 31.49765      -11.5  60.55257       10.31343 44.50577       19.11151 20.71996 1.799396 17.41409 4.010859 3.305868       4.396000 0.03 
1 1 1 -10 5  25 o 129.2194 1.938239  2339.691       69.97545 13.48242      40.6   2339.691       69.97545 0.000000       0.000000 129.2194 1.938239 ?        ?        ?              ?        0.07 
1 1 1 -10 5  26 o 67.62323 1.253736  639.8539       23.68716 9.987963      -55.8  677.7010       29.30307 568.4958       40.23629 69.56918 1.507598 63.58358 2.268604 5.985603       2.723860 0.03 
1 1 1 -10 5  27 o 48.57507 1.091316  330.1722       14.81067 40.60205      -76.5  344.3498       20.50572 314.7098       21.41475 49.54971 1.482901 47.34845 1.621204 2.201260       2.197111 0.10 
1 1 1 -10 5  28 o 58.92281 1.272462  486.6110       20.94783 29.00712      169.1  503.8114       25.34384 449.5211       37.21605 59.89492 1.515726 56.35614 2.368906 3.538784       2.812320 0.11 
1 1 1 -10 5  29 o 37.79876 1.380931  200.8992       14.55894 23.04727      -120.5 211.0356       17.01200 173.1567       28.14404 38.70397 1.576518 34.68440 2.931731 4.019569       3.328732 0.06 
1 1 1 -10 5  30 o 38.85400 2.204433  215.3108       23.83187 26.86500      54.5   252.0830       40.86264 196.3553       29.33821 41.38844 3.568572 36.83381 2.873587 4.554626       4.581726 0.08 
1 1 1 -10 5  31 o 35.29161 1.837847  177.4474       18.05896 7.831470      177.4  202.8123       22.93610 136.0741       29.29300 37.58367 2.193824 30.08693 3.553252 7.496737       4.175939 0.02 
1 1 1 -10 5  32 o 19.40528 1.417095  53.62893       7.630015 22.68766      -0.7   43.40652       10.69749 64.21463       10.88592 17.17677 2.285787 21.10341 1.865489 -3.926638      2.950401 0.04 
1 1 1 -10 5  33 o 11.21427 2.007405  18.71162       6.058553 20.08286      112.1  10.12338       8.299434 28.50945       8.864642 8.437119 2.906210 13.75712 2.393198 -5.320000      3.764765 0.02 
1 1 1 -10 5  34 o 19.33946 1.888597  54.93283       10.07467 18.31643      -106.3 65.14818       11.79604 27.39204       19.36858 20.99414 2.036627 12.59396 4.433300 8.400174       4.878729 0.04 
1 1 1 -10 5  35 o 17.07795 2.156375  44.08795       10.06000 6.970940      145.3  53.10462       12.27882 25.67765       17.54543 18.58869 2.421795 11.98350 4.219401 6.605190       4.865022 0.01 
1 1 1 -10 5  36 o 5.090526 2.343233  -4.153975      7.681743 13.87842      -119.0 -16.13008      10.68465 8.659552       11.05190 4.917877 2.397582 8.174610 3.244738 -3.256733      4.034442 0.01 
1 1 1 -10 5  37 o 9.278286 3.218134  14.50268       10.18361 1.668894      70.1   6.733277       17.63143 18.39208       12.47483 8.679844 3.803718 10.17816 3.559832 -1.498319      5.209671 0.00 
1 1 1 -10 6  1  o 193.7296 2.552837  5243.898       138.1752 197.6774      -110.0 5463.709       247.3116 5144.145       166.6038 197.7098 4.477190 191.8695 3.107908 5.840347       5.450167 0.43 
1 1 1 -10 6  2  o 266.5754 2.901019  9929.487       216.0636 252.8395      54.1   10031.19       308.8769 9832.038       302.3478 267.9038 4.126632 265.2326 4.080085 2.671234       5.803119 0.64 
1 1 1 -10 6  3  o 684.0574 7.085896  65464.53       1354.248 152.3635      7.5    66740.28       1954.984 64287.59       1877.742 690.1586 10.13873 677.4015 9.921535 12.75708       14.18558 0.78 
1 1 1 -10 6  4  o 127.9297 1.637027  2286.432       58.51106 145.6882      -91.8  2267.303       82.68217 2305.621       82.81225 127.3882 2.323121 128.4603 2.307358 -1.072090      3.274262 0.24 
1 1 1 -10 6  5  o 689.8169 8.258550  66613.66       1591.653 294.6343      84.8   68215.27       1999.306 63841.94       2630.130 697.6622 10.25707 673.9952 13.96721 23.66693       17.32889 0.90 
1 1 1 -10 6  6  o 176.8289 2.049823  4368.635       101.2699 134.4218      -162.8 4431.616       145.3421 4309.207       141.1829 178.0865 2.921122 175.6105 2.877536 2.476059       4.100386 0.31 
1 1 1 -10 6  7  o 344.0601 4.224316  16546.68       406.0706 128.3893      26.1   17038.32       512.2302 15715.09       666.1846 349.0768 5.252104 335.1178 7.115186 13.95898       8.843668 0.52 
1 1 1 -10 6  8  o 257.4664 2.804667  9262.843       201.7496 41.99260      124.1  9310.804       286.8406 9215.887       283.8175 258.0954 3.977861 256.7773 3.956141 1.318085       5.610208 0.15 
1 1 1 -10 6  9  o 247.8118 2.713012  8581.195       187.8385 117.4541      26.8   8611.541       266.7143 8551.331       264.5860 248.2141 3.845998 247.3455 3.828706 0.8686371      5.426848 0.40 
1 1 1 -10 6  10 o 498.6801 6.011803  34792.59       837.6018 171.4521      -142.1 0.000000       0.000000 34792.59       837.6018 ?        ?        498.6801 6.011803 ?              ?        0.78 
1 1 1 -10 6  11 o 75.80264 1.465238  802.7750       31.03154 173.2156      171.8  778.9748       52.53824 815.5266       38.45630 74.62037 2.523671 76.40030 1.801613 -1.779930      3.100762 0.22 
1 1 1 -10 6  12 o 188.7156 2.166001  4976.345       114.2029 64.86815      41.7   5626.035       257.2066 4816.808       127.4557 200.5649 4.590038 185.6590 2.457155 14.90598       5.206348 0.22 
1 1 1 -10 6  13 o 88.21839 1.225691  1087.289       30.21002 25.24817      -136.9 1101.878       49.79832 1078.793       38.00140 88.80042 2.007191 87.87030 1.547914 0.9301224      2.534729 0.04 
1 1 1 -10 6  14 o 149.4465 1.485799  3120.624       62.03782 72.53485      90.5   3217.154       90.29474 3034.316       85.38081 151.7238 2.130089 147.3510 2.073941 4.372849       2.972963 0.24 
1 1 1 -10 6  15 o 96.53775 1.250018  1302.146       33.71507 67.70395      -108.7 1172.354       49.40614 1415.264       46.12357 91.58792 1.930776 100.6365 1.640426 -9.048569      2.533553 0.17 
1 1 1 -10 6  16 o 234.9033 2.615865  7717.171       171.6783 31.79804      -41.4  7760.647       199.4914 7593.047       337.0762 235.5176 3.031726 232.6152 5.186556 2.902390       6.007639 0.21 
1 1 1 -10 6  17 o 188.4804 1.767731  4966.166       93.08791 19.43566      -42.9  4996.878       131.5194 4935.334       131.7733 188.9963 2.490725 187.8266 2.511073 1.169662       3.536834 0.13 
1 1 1 -10 6  18 o 45.33046 1.047430  287.1433       13.26557 13.38956      -168.3 294.0386       16.49852 274.5332       22.31129 45.84967 1.289227 44.27329 1.807533 1.576385       2.220198 0.02 
1 1 1 -10 6  19 o 112.1413 1.358815  1757.828       42.57322 8.607059      145.5  1808.727       55.35192 1684.105       66.61602 113.7309 1.741980 109.7124 2.173262 4.018509       2.785240 0.04 
1 1 1 -10 6  20 o 71.12713 1.283203  707.1690       25.50008 28.17007      56.0   692.1344       34.67671 724.8727       37.62906 70.32520 1.766281 71.96221 1.873171 -1.637009      2.574591 0.08 
1 1 1 -10 6  21 o 77.57772 1.328841  841.3669       28.80189 19.69507      126.0  860.5052       39.95420 820.6622       41.55713 78.42874 1.823376 76.55946 1.944408 1.869286       2.665600 0.06 
1 1 1 -10 6  22 o 112.9923 3.207439  1793.991       101.1530 41.29053      6.4    0.000000       0.000000 1793.991       101.1530 ?        ?        112.9923 3.207439 ?              ?        0.18 
1 1 1 -10 6  23 o 93.44334 1.283762  1220.928       33.51535 67.33942      -74.3  1188.518       41.41941 1282.394       57.04018 92.16983 1.608438 95.68657 2.133630 -3.516739      2.671975 0.25 
1 1 1 -10 6  24 o 50.07134 1.178695  350.5761       16.48927 30.07726      -36.3  339.6407       19.57778 377.2680       30.58687 49.25271 1.424225 51.84371 2.116127 -2.591003      2.550767 0.06 
1 1 1 -10 6  25 o 70.84286 1.424885  702.2872       28.20244 39.45037      -151.1 681.5054       36.90919 731.4440       43.71838 69.71538 1.896701 72.18507 2.170198 -2.469688      2.882227 0.12 
1 1 1 -10 6  26 o 68.13029 1.506494  650.0393       28.67599 15.02886      -63.8  650.0393       28.67599 0.000000       0.000000 68.13029 1.506494 ?        ?        ?              ?        0.05 
1 1 1 -10 6  27 o 58.87815 1.244859  485.4164       20.47788 63.48992      88.6   485.5187       24.43778 485.1752       37.52371 58.83604 1.487839 58.65432 2.294211 0.1817284      2.734423 0.20 
1 1 1 -10 6  28 o 9.480592 2.089253  13.16415       5.384517 45.74335      -130.1 13.60665       8.360376 12.85049       7.038753 9.708617 2.877197 9.380906 2.597077 0.3277111      3.875961 0.03 
1 1 1 -10 6  29 o 27.21961 1.226286  104.1627       9.301818 32.23204      60.5   106.7391       12.83454 101.3120       13.50021 27.47928 1.679747 26.74179 1.817726 0.7374878      2.475011 0.07 
1 1 1 -10 6  30 o 12.82298 1.779764  23.67847       6.204543 25.63697      -11.5  26.25865       10.10686 22.11800       7.859940 13.27234 2.813054 12.25054 2.382233 1.021796       3.686232 0.03 
1 1 1 -10 6  31 o 9.622496 2.473183  13.85864       6.684913 3.601809      -0.4   4.630381       17.33500 15.47072       7.245316 9.389356 3.932827 10.15268 2.556276 -0.7633276     4.690594 0.00 
1 1 1 -10 6  32 o 13.89072 1.655166  27.87198       6.297372 13.83844      115.5  26.72700       9.084458 28.93113       8.737339 13.32002 2.533646 13.94559 2.324256 -0.6255760     3.438244 0.02 
1 1 1 -10 6  33 o 18.63937 1.516199  49.91405       7.827705 12.61722      -110.9 47.49306       11.33679 52.11988       10.82129 17.85110 2.328527 18.82089 2.093293 -0.9697876     3.131120 0.03 
1 1 1 -10 6  34 o 12.99609 2.522283  26.16699       8.827967 5.962015      -18.2  23.63270       9.501438 42.16662       23.87351 12.18864 2.842577 14.88071 4.929547 -2.692068      5.690402 0.01 
1 1 1 -10 6  35 f 8.959753 2.725557  12.77142       7.430024 17.50892      -156.4 6.896323       10.28209 19.19186       10.74871 7.785529 3.116611 10.70529 3.282460 -2.919761      4.526346 0.02 
1 1 1 -10 6  36 o 17.05672 2.776275  47.00080       12.77567 16.79172      2.5    43.40606       17.81064 50.81068       18.33586 15.14485 4.106680 16.56544 4.006071 -1.420581      5.737022 0.03 
1 1 1 -10 6  37 o 14.77807 3.238751  37.91565       13.00231 1.085526      -92.9  63.26709       18.09955 10.88096       18.69077 18.84057 3.569073 9.269289 3.989734 9.571283       5.353154 0.00 
1 1 1 -10 7  1  o 286.9174 3.584655  11504.42       287.3526 211.4037      -4.9   11349.47       492.9950 11584.15       353.6367 284.8677 6.194245 287.8815 4.396760 -3.013733      7.596063 0.60 
1 1 1 -10 7  3  f 600.3015 6.245692  50401.63       1047.516 87.74873      141.2  50341.59       1478.873 50462.08       1483.964 599.5826 8.828176 600.2964 8.848033 -0.7138062     12.49898 0.56 
1 1 1 -10 7  4  o 826.4599 8.545135  95637.57       1973.111 31.71237      113.8  97430.87       2846.731 93979.52       2737.287 833.1645 12.22939 818.3551 11.97203 14.80939       17.11396 0.33 
1 1 1 -10 7  5  o 145.9723 1.788342  2976.922       72.93431 16.05120      -49.5  3138.667       108.0517 2841.550       98.85071 149.8770 2.580393 142.6079 2.480993 7.269119       3.579630 0.03 
1 1 1 -10 7  6  o 295.8680 4.501550  12237.05       372.1095 68.03333      9.7    12237.05       372.1095 0.000000       0.000000 295.8680 4.501550 ?        ?        ?              ?        0.27 
1 1 1 -10 7  7  o 435.1821 4.564832  26475.67       555.0175 82.58353      36.7   26904.15       798.3733 26074.92       772.1119 438.5198 6.516373 431.7204 6.401280 6.799377       9.134523 0.45 
1 1 1 -10 7  8  o 221.8907 2.468534  6879.548       153.0344 206.5202      143.6  6873.592       216.5662 6885.489       216.2806 221.7687 3.495261 221.9608 3.487631 -0.1920624     4.937654 0.57 
1 1 1 -10 7  9  o 230.1086 2.277664  7398.429       146.4311 73.83611      160.7  7795.224       243.7077 7174.245       183.1845 236.1573 3.693660 226.5805 2.893713 9.576828       4.692196 0.26 
1 1 1 -10 7  10 o 169.7374 1.990997  4025.454       94.41891 43.11155      100.9  4172.974       137.9178 3895.326       129.5332 172.8029 2.856660 166.9570 2.776936 5.845917       3.983953 0.13 
1 1 1 -10 7  11 o 162.5271 1.939796  3690.782       88.08309 179.0569      -120.2 4722.738       219.1122 3491.869       96.19843 183.7799 4.267344 158.0827 2.178076 25.69724       4.791059 0.47 
1 1 1 -10 7  12 o 223.4478 2.233622  6977.029       139.4429 128.7991      28.2   6564.156       208.7705 7309.579       187.3656 216.6881 3.448444 228.6847 2.932526 -11.99661      4.526751 0.48 
1 1 1 -10 7  13 o 242.5856 2.662278  8225.499       180.4385 45.16677      114.4  8421.865       368.7580 8163.683       206.8994 245.2451 5.381834 241.6496 3.064519 3.595505       6.193174 0.23 
1 1 1 -10 7  14 o 57.59076 1.050865  463.3810       16.90871 115.0162      -58.7  489.2699       26.57965 445.7818       21.91486 59.15106 1.609829 56.48402 1.388680 2.667042       2.126025 0.16 
1 1 1 -10 7  15 o 227.7930 2.257269  7253.976       143.6596 35.67057      164.9  7121.375       222.4282 7348.878       188.1721 225.5836 3.529161 229.2207 2.938263 -3.637131      4.592207 0.22 
1 1 1 -10 7  16 o 179.7762 1.717503  4517.417       86.26619 112.4398      36.3   4480.931       121.6449 4554.331       122.3558 178.9980 2.432400 180.4585 2.426814 -1.460541      3.435985 0.52 
1 1 1 -10 7  17 o 78.94392 1.453003  871.0648       32.04763 33.12181      145.3  871.0648       32.04763 0.000000       0.000000 78.94392 1.453003 ?        ?        ?              ?        0.10 
1 1 1 -10 7  18 o 160.7116 1.575913  3610.828       70.76041 15.86091      163.7  3553.831       97.35862 3674.649       103.0220 159.3819 2.186375 162.0585 2.275346 -2.676697      3.155540 0.10 
1 1 1 -10 7  19 o 52.18263 1.069552  380.5437       15.59332 17.47077      57.3   397.0404       19.49445 351.2395       25.98224 53.29645 1.309188 50.07873 1.860235 3.217716       2.274741 0.04 
1 1 1 -10 7  20 o 105.9537 1.326574  1569.335       39.26976 56.84489      -137.7 1519.607       48.88001 1659.859       65.94950 104.2396 1.678370 108.9033 2.167502 -4.663712      2.741348 0.25 
1 1 1 -10 7  21 o 57.64727 1.451578  464.9677       23.36062 41.69698      -92.0  349.8607       33.36014 575.7192       32.72290 49.92308 2.398768 64.12304 1.828397 -14.19995      3.016144 0.10 
1 1 1 -10 7  22 o 36.21939 1.179482  183.5839       11.91965 94.15540      19.3   184.8895       14.16467 180.4164       22.06329 36.33509 1.397914 35.82415 2.215201 0.5109482      2.619404 0.13 
1 1 1 -10 7  23 o 102.4123 1.512258  1467.202       43.27019 24.43317      133.1  1611.887       62.85991 1336.905       59.65257 107.2742 2.097334 97.68510 2.185697 9.589111       3.029205 0.10 
1 1 1 -10 7  24 o 29.35556 1.451812  120.8644       11.87031 73.94408      -169.5 120.8748       12.67029 120.7898       33.94426 29.34858 1.550718 28.89724 4.338183 0.4513340      4.607012 0.09 
1 1 1 -10 7  25 o 21.36237 1.611217  64.25857       9.545551 26.32116      105.1  58.43147       10.50744 91.78513       22.83740 20.33505 1.870380 25.30067 3.310056 -4.965622      3.801945 0.02 
1 1 1 -10 7  26 o 26.37974 1.505761  97.78764       11.05172 15.82772      69.7   102.5782       12.40594 79.36832       24.32610 27.00445 1.652217 23.33764 3.866057 3.666809       4.204309 0.02 
1 1 1 -10 7  27 o 9.715671 2.845397  13.60412       8.217176 34.69095      -159.1 13.60412       8.217176 0.000000       0.000000 9.715671 2.845397 ?        ?        ?              ?        0.02 
1 1 1 -10 7  28 o 66.96657 1.268691  628.8220       23.73694 21.33983      0.6    655.6219       28.80417 572.1050       41.90300 68.32565 1.508901 63.53910 2.364567 4.786549       2.804988 0.10 
1 1 1 -10 7  29 o 16.53537 2.473341  39.72039       11.07590 8.486394      -66.2  45.71870       12.41679 16.36118       24.50328 17.73554 2.581561 12.49205 4.869689 5.243496       5.511653 0.01 
1 1 1 -10 7  30 o 41.67123 1.339677  244.6451       15.57696 9.393061      -10.6  255.6245       18.09074 213.1674       30.63148 42.54440 1.524424 38.30653 2.883260 4.237877       3.261450 0.03 
1 1 1 -10 7  31 o 22.05439 1.332260  68.88831       8.170811 8.323942      -141.7 68.49867       11.44684 69.29306       11.66685 21.84068 1.894618 21.95959 1.920918 -0.1189079     2.698055 0.02 
1 1 1 -10 7  32 o 20.70810 1.755961  61.77835       10.06365 14.84153      -70.9  35.15076       18.92230 72.28075       11.88371 14.58013 4.330488 22.34549 1.922155 -7.765361      4.737912 0.03 
1 1 1 -10 7  33 o 4.399486 2.048831  -5.100095      6.132888 12.83383      56.8   -2.292702      6.550693 -25.02597      17.45197 5.035302 2.256048 6.384559 3.101622 -1.349257      3.835337 0.00 
1 1 1 -10 7  34 o 28.48577 1.644289  117.7722       13.03069 18.56361      -154.5 152.6946       16.49809 59.85751       21.24596 32.30049 1.835715 18.38424 4.225079 13.91624       4.606641 0.06 
1 1 1 -10 7  35 o 15.84661 3.941354  45.19036       17.37737 11.05210      76.8   45.19036       17.37737 0.000000       0.000000 15.84661 3.941354 ?        ?        ?              ?        0.02 
1 1 1 -10 7  36 o 13.70513 2.671822  30.43633       9.862896 9.913503      17.6   31.78459       15.89338 29.59194       12.57775 12.93045 3.996246 12.94478 3.425142 -0.1432419E-01 5.263229 0.02 
1 1 1 -10 8  1  o 118.1181 1.585363  1949.168       52.31857 24.02898      120.6  1923.579       73.65321 1975.229       74.33070 117.3353 2.246736 118.9002 2.237560 -1.564934      3.170883 0.04 
1 1 1 -10 8  2  o 119.7200 1.847702  2002.455       61.80297 90.75754      50.8   2167.532       115.7613 1936.645       73.09131 124.4968 3.331077 117.7333 2.222059 6.763474       4.004200 0.15 
1 1 1 -10 8  3  o 233.9346 2.589629  7646.567       169.2555 135.4273      -170.3 7808.102       244.5184 7497.971       234.5214 236.3651 3.702689 231.6257 3.623973 4.739456       5.181031 0.39 
1 1 1 -10 8  4  o 198.0203 3.177554  5479.606       175.7979 250.7367      -110.3 0.000000       0.000000 5479.606       175.7979 ?        ?        198.0203 3.177554 ?              ?        0.56 
1 1 1 -10 8  5  o 210.9872 2.739386  6220.243       161.4805 83.71338      11.1   6362.368       202.1707 5969.785       268.3804 213.3690 3.391378 206.6447 4.648530 6.724289       5.754153 0.25 
1 1 1 -10 8  6  o 388.9354 4.102298  21144.79       445.7747 158.8551      -136.0 20977.49       625.3995 21317.57       635.5648 387.2763 5.779974 390.3990 5.826938 -3.122681      8.207393 0.67 
1 1 1 -10 8  7  o 317.4334 3.924629  14084.60       348.0663 94.51710      32.0   14751.08       446.3992 13051.03       555.9025 324.8019 4.919195 305.4050 6.514958 19.39691       8.163526 0.41 
1 1 1 -10 8  8  o 334.0045 3.556770  15592.44       331.9089 65.95480      79.0   15490.37       466.5833 15697.00       472.2482 332.8227 5.017707 335.0333 5.045121 -2.210541      7.115520 0.33 
1 1 1 -10 8  9  o 210.5255 2.124474  6192.691       124.9588 28.76546      -89.5  5581.111       179.0218 6773.778       174.5017 199.8334 3.206468 220.1635 2.836897 -20.33011      4.281287 0.10 
1 1 1 -10 8  10 o 286.4489 3.091478  11468.03       247.4140 63.81092      -104.7 10726.90       463.6048 11763.17       292.5587 276.8507 5.993651 290.0856 3.609741 -13.23492      6.996720 0.31 
1 1 1 -10 8  11 f 542.8800 5.059282  41234.13       767.3677 165.5125      -27.3  41927.90       1234.623 40797.39       979.5570 546.7761 8.081912 539.7283 6.495965 7.047729       10.36894 0.83 
1 1 1 -10 8  12 o 262.0609 2.556589  9598.401       187.1863 122.8725      -160.2 9861.626       304.7190 9438.875       237.2212 265.5267 4.107527 259.8336 3.267740 5.693176       5.248800 0.55 
1 1 1 -10 8  13 o 283.0113 2.745501  11197.12       217.0882 101.6465      -178.8 10574.67       325.5743 11695.41       291.2958 274.8932 4.239117 289.1631 3.605624 -14.26996      5.565127 0.56 
1 1 1 -10 8  14 o 222.3952 2.474628  6914.604       153.7610 105.3369      122.3  6970.478       308.9655 6896.210       177.2727 223.0324 4.958282 222.0706 2.857195 0.9617462      5.722598 0.53 
1 1 1 -10 8  15 o 48.36802 1.046604  326.8712       14.14333 53.54900      -33.9  363.9335       21.89785 300.3446       18.52576 51.00796 1.538329 46.33809 1.432680 4.669876       2.102149 0.07 
1 1 1 -10 8  16 o 150.2999 1.628151  3157.565       68.36980 71.67254      153.3  3140.524       87.32124 3184.563       109.9085 149.8658 2.085483 150.8722 2.607423 -1.006409      3.338846 0.36 
1 1 1 -10 8  17 f 176.7693 1.850170  4369.301       91.37540 33.63654      31.8   4669.713       151.4381 4197.313       114.5844 182.6071 2.968293 173.2022 2.367889 9.404938       3.797059 0.23 
1 1 1 -10 8  18 o 276.4098 2.455143  10693.84       189.6012 32.15019      -70.8  10822.78       269.9041 10568.22       266.4032 277.7993 3.477504 274.5141 3.473474 3.285187       4.915084 0.34 
1 1 1 -10 8  19 o 65.47137 1.227610  599.1345       22.45549 17.28286      125.2  612.1897       25.48569 553.8188       47.48196 66.17606 1.378430 62.82125 2.711660 3.354801       3.041902 0.05 
1 1 1 -10 8  20 o 111.3101 1.779188  1733.087       55.33084 69.44131      23.8   1554.321       86.43173 1857.220       72.02335 105.2529 2.942082 115.1835 2.238062 -9.930656      3.696589 0.32 
1 1 1 -10 8  21 o 19.69393 1.461488  54.53311       7.984208 67.73660      174.3  49.94946       8.955770 72.28693       17.62556 18.81776 1.722515 22.52515 2.865457 -3.707390      3.343338 0.05 
1 1 1 -10 8  22 o 140.9474 1.587537  2779.044       62.51609 26.53035      -125.0 2804.194       80.04356 2739.708       100.1060 141.5226 2.024370 139.7913 2.563122 1.731247       3.266140 0.15 
1 1 1 -10 8  23 f 82.45097 1.235028  950.6102       28.45006 106.2934      109.1  937.9048       35.00014 975.3546       48.84424 81.87645 1.530030 83.41328 2.097548 -1.536835      2.596286 0.35 
1 1 1 -10 8  24 o 61.30552 1.379976  525.8203       23.63644 43.15363      -88.7  505.0973       30.67155 556.1230       37.08945 60.02314 1.831110 62.94843 2.111884 -2.925293      2.795177 0.11 
1 1 1 -10 8  25 o 58.42915 1.216597  477.6058       19.86037 39.50742      126.5  491.3888       23.82991 446.2593       35.93741 59.24907 1.439561 56.33003 2.288237 2.919041       2.703398 0.11 
1 1 1 -10 8  26 o 50.98613 1.237331  363.8704       17.62580 30.86086      -126.6 366.6094       20.67339 356.5803       33.72775 51.13857 1.448405 50.27777 2.408046 0.8608017      2.810082 0.08 
1 1 1 -10 8  27 o 54.20746 1.257702  411.6839       19.04792 44.55126      -11.7  427.7284       22.52358 371.3947       35.69180 55.20646 1.461568 51.20796 2.502287 3.998493       2.897865 0.15 
1 1 1 -10 8  28 o 4.558241 2.136666  -6.929557      6.850863 8.402627      164.2  -6.790965      6.974761 -10.72690      36.50898 4.633735 2.166821 11.91545 5.333295 -7.281710      5.756661 0.00 
1 1 1 -10 8  29 o 31.45521 1.422327  139.4344       12.46745 7.058318      111.9  137.1380       13.89628 148.9106       28.22825 31.15814 1.601681 31.96011 3.204476 -0.8019695     3.582464 0.02 
1 1 1 -10 8  30 o 17.43790 1.903986  43.66563       9.125628 20.29110      -56.0  39.22505       9.788813 73.14626       25.22195 16.44456 2.184564 21.67182 4.317252 -5.227261      4.838490 0.03 
1 1 1 -10 8  31 o 27.94143 1.561212  111.0725       12.13922 12.92099      175.7  120.0878       13.79346 80.10429       25.56469 29.00509 1.709695 22.44583 4.231720 6.559269       4.564045 0.04 
1 1 1 -10 8  32 o 6.823281 2.580637  5.290178       6.739685 19.57272      -58.4  9.665577       7.159601 -28.76178      19.97336 8.183479 2.699103 6.845251 3.323736 1.338229       4.281633 0.01 
1 1 1 -10 8  33 o 4.577332 2.097176  -3.665374      6.055293 12.65256      142.0  18.08071       15.17018 -7.786754      6.604220 10.83921 3.911691 4.251143 2.023797 6.588071       4.404212 0.01 
1 1 1 -10 8  34 o 24.27182 1.677629  85.86484       11.30652 16.72002      98.4   116.6482       13.93426 26.53275       19.34508 28.23749 1.775211 12.22922 4.416748 16.00827       4.760151 0.05 
1 1 1 -10 8  35 o 16.64239 3.017526  45.40719       13.51412 4.111498      126.0  95.19954       20.48497 7.037753       17.98236 24.10641 3.114222 8.988559 3.891299 15.11786       4.984033 0.01 
1 1 1 -10 8  36 o 8.659105 3.331452  11.34812       11.35559 20.12293      -91.3  -4.461188      15.60890 29.12323       16.55091 7.177858 3.316967 12.22477 4.105740 -5.046914      5.278197 0.02 
1 1 1 -10 9  1  f 274.2326 2.981157  10508.93       228.4098 26.04605      84.2   10679.87       328.4558 10348.85       317.8459 276.4081 4.253196 272.0938 4.181067 4.314301       5.964143 0.10 
1 1 1 -10 9  2  o 562.8408 5.858474  44308.59       921.2573 102.0241      151.5  44822.85       1319.194 43819.04       1287.107 565.7386 8.346073 559.3863 8.235539 6.352295       11.72523 0.62 
1 1 1 -10 9  3  o 462.1976 5.596098  29876.52       722.6431 76.18416      -82.1  29695.71       880.3755 30249.96       1265.208 460.6676 6.840210 464.5406 9.748271 -3.873016      11.90871 0.45 
1 1 1 -10 9  4  o 226.7012 2.918813  7181.677       184.8719 70.38329      -152.1 7810.755       348.2878 6934.905       218.1391 236.3370 5.274674 222.7567 3.505031 13.58032       6.333043 0.23 
1 1 1 -10 9  5  o 209.8091 2.363508  6150.677       138.5454 221.5564      171.6  6190.970       197.4714 6111.616       194.4297 210.4722 3.358138 209.1198 3.327796 1.352432       4.727717 0.57 
1 1 1 -10 9  6  o 60.17719 1.245724  505.9083       20.94423 102.0330      41.0   490.0520       30.10917 520.7737       29.15319 59.19648 1.822678 61.02921 1.711459 -1.832737      2.500249 0.09 
1 1 1 -10 9  7  o 236.6427 2.611282  7825.179       172.6465 38.32254      -13.8  7708.629       241.0319 7947.980       247.4110 234.8402 3.673595 238.4567 3.713630 -3.616501      5.223634 0.15 
1 1 1 -10 9  8  o 429.3416 4.508375  25774.98       540.7964 126.2959      -119.8 25284.69       1059.620 25947.68       628.8653 424.6508 8.931151 430.7074 5.225940 -6.056671      10.34775 0.68 
1 1 1 -10 9  9  o 201.5943 4.542424  5683.327       255.8448 94.87413      -139.8 0.000000       0.000000 5683.327       255.8448 ?        ?        201.5943 4.542424 ?              ?        0.33 
1 1 1 -10 9  10 o 267.0985 2.910350  9971.101       217.1838 64.02409      27.9   9700.593       299.5985 10270.69       315.2904 263.3868 4.071315 271.0096 4.164044 -7.622803      5.823647 0.30 
1 1 1 -10 9  11 o 71.14341 1.746537  707.2066       34.71550 49.11591      160.5  0.000000       0.000000 707.2066       34.71550 ?        ?        71.14341 1.746537 ?              ?        0.07 
1 1 1 -10 9  12 o 216.2772 2.167562  6537.150       130.9764 71.00179      67.3   6467.694       206.1367 6584.175       169.6158 215.0558 3.430784 217.0227 2.797371 -1.966949      4.426688 0.33 
1 1 1 -10 9  13 o 313.5511 3.010589  13748.51       263.7368 43.55638      -155.8 14264.14       434.5413 13447.80       331.8469 319.1043 4.874023 310.0020 3.831445 9.102325       6.199683 0.34 
1 1 1 -10 9  14 o 117.7862 2.208809  1939.498       72.68813 77.71779      -145.0 0.000000       0.000000 1939.498       72.68813 ?        ?        117.7862 2.208809 ?              ?        0.26 
1 1 1 -10 9  15 o 122.8816 1.420603  2110.217       48.77197 8.984149      -63.5  2169.868       77.77285 2071.554       62.61386 124.5697 2.234626 121.7342 1.840972 2.835526       2.895294 0.03 
1 1 1 -10 9  16 o 195.8071 1.819197  5360.491       99.52202 122.2259      -51.1  5344.729       139.6595 5376.754       141.8570 195.4385 2.557700 196.0189 2.590251 -0.5804443     3.640224 0.67 
1 1 1 -10 9  17 o 164.3404 1.591766  3775.782       73.08601 41.02826      117.6  3734.748       101.4564 3820.046       105.3733 163.3847 2.222580 165.2331 2.282562 -1.848389      3.185899 0.26 
1 1 1 -10 9  18 o 47.11330 1.146257  310.2152       15.08817 43.92847      53.5   312.0224       21.12966 308.3351       21.55240 47.21299 1.604173 46.93032 1.646283 0.2826691      2.298612 0.09 
1 1 1 -10 9  19 o 87.18585 1.359933  1062.642       33.12640 25.10890      -84.9  998.4794       43.97210 1146.846       50.37321 84.48593 1.862868 90.53683 1.991423 -6.050896      2.726911 0.09 
1 1 1 -10 9  20 o 104.3972 2.052028  1525.331       59.85260 41.77954      79.3   1525.331       59.85260 0.000000       0.000000 104.3972 2.052028 ?        ?        ?              ?        0.18 
1 1 1 -10 9  21 o 54.61002 1.118408  416.8678       17.06409 65.79610      173.4  399.3194       20.46922 456.8490       30.89652 53.42216 1.372552 57.10013 1.939512 -3.677963      2.376049 0.14 
1 1 1 -10 9  22 f 23.06066 1.381430  74.63760       8.859636 27.05342      28.4   54.51506       9.861655 158.8358       20.17250 19.65237 1.816627 33.60518 2.159975 -13.95281      2.822344 0.03 
1 1 1 -10 9  23 o 95.24218 1.309811  1268.710       34.85369 42.74009      -134.1 1370.296       45.20204 1119.751       54.73627 98.94855 1.635075 89.37969 2.191924 9.568863       2.734594 0.17 
1 1 1 -10 9  24 o 77.74494 1.236089  845.4391       26.84928 16.34737      63.4   841.6162       32.84523 853.1387       46.61319 77.54391 1.516051 77.96909 2.141840 -0.4251785     2.624098 0.05 
1 1 1 -10 9  25 o 41.28701 1.264816  238.7582       14.57267 31.02668      23.1   239.2229       16.86474 237.3889       28.95217 41.30872 1.463572 41.00431 2.539672 0.3044090      2.931207 0.06 
1 1 1 -10 9  26 o 34.60777 1.351672  168.0105       13.04427 29.04242      -83.6  176.5647       14.83921 138.9286       27.36103 35.46228 1.501124 31.15117 3.188689 4.311111       3.524360 0.05 
1 1 1 -10 9  27 o 25.47485 2.052085  92.02212       14.48206 4.569773      166.5  104.0225       17.40773 65.04612       26.09963 27.04066 2.326772 20.74830 4.620942 6.292360       5.173681 0.01 
1 1 1 -10 9  28 o 45.03109 1.298182  284.8264       16.31568 22.10496      140.5  296.9396       18.76055 247.2253       33.05345 45.94579 1.463333 41.50679 2.867907 4.438995       3.219664 0.08 
1 1 1 -10 9  29 o 14.22285 2.195954  29.39005       8.445436 29.69062      99.5   28.47378       8.635159 49.55724       40.51173 13.97177 2.291484 18.02145 6.405309 -4.049673      6.802858 0.04 
1 1 1 -10 9  30 o 28.15204 1.498773  112.2689       11.74596 9.609707      -30.3  123.2450       12.97552 62.44962       27.64396 29.47705 1.581330 19.57630 5.028162 9.900743       5.270960 0.03 
1 1 1 -10 9  31 o 4.934494 2.214385  -2.585340      6.338374 13.69029      107.5  -2.072840      6.638349 -7.874668      21.32618 5.156878 2.293392 8.759786 3.983547 -3.602908      4.596552 0.01 
1 1 1 -10 9  32 o 11.66120 2.453864  20.68233       7.741201 16.77284      -114.7 26.44699       8.378572 -12.94090      20.23498 13.26502 2.346579 7.955861 3.710542 5.309161       4.390280 0.02 
1 1 1 -10 9  33 o 17.34657 2.168628  44.90992       10.28117 5.545875      -33.0  52.13254       12.21636 27.37424       19.03512 18.57308 2.411067 12.62680 4.398597 5.946282       5.016064 0.01 
1 1 1 -10 9  34 o 8.149980 3.662680  -0.8363894     17.41095 14.67545      77.9   0.000000       0.000000 -0.8363894     17.41095 ?        ?        8.149980 3.662680 ?              ?        0.01 
1 1 1 -10 9  35 o 11.46847 2.960658  21.93159       9.551167 3.437983      -120.7 27.48976       11.39070 8.769600       17.52853 12.70136 3.209189 9.096066 3.888415 3.605294       5.041692 0.00 
1 1 1 -10 9  36 o 7.434420 3.285367  2.081341       13.41121 2.170306      -137.3 9.295648       15.50196 -19.38366      26.73960 8.736545 3.692617 7.976330 3.866552 0.7602143      5.346554 0.00 
1 1 1 -10 10 1  o 436.8116 4.589716  26677.44       560.1325 52.15150      76.1   27045.58       803.7643 26329.85       781.0192 439.6192 6.543970 433.7747 6.444462 5.844482       9.184478 0.33 
1 1 1 -10 10 2  o 247.9265 3.149459  8590.176       218.1573 74.20100      80.8   8565.557       267.0444 8639.573       378.2636 247.5458 3.861154 248.5384 5.447412 -0.9925842     6.677036 0.28 
1 1 1 -10 10 3  f 383.5429 4.054508  20563.71       434.4731 43.63142      -171.5 20829.25       623.2618 20312.69       605.9782 385.8771 5.781102 381.0703 5.691689 4.806885       8.112735 0.26 
1 1 1 -10 10 4  o 253.8639 2.782397  9005.831       197.3471 15.04739      -67.8  9258.530       287.0034 8779.197       271.7989 257.3568 3.991540 250.6108 3.881835 6.745941       5.567857 0.06 
1 1 1 -10 10 5  o 319.3987 3.947512  14260.73       352.2633 117.2072      40.2   14599.81       626.5267 14103.99       425.9693 322.9444 6.943861 317.5870 4.800702 5.357391       8.441797 0.53 
1 1 1 -10 10 6  o 138.4595 1.735154  2678.469       67.12306 98.92607      -155.4 2904.247       101.4872 2502.905       89.49285 144.1661 2.519633 133.8365 2.393332 10.32956       3.475138 0.23 
1 1 1 -10 10 7  o 129.6678 1.909004  2349.219       69.15919 131.3980      -100.8 2602.948       129.3176 2247.579       81.84732 136.4642 3.391781 126.8264 2.309851 9.637825       4.103607 0.29 
1 1 1 -10 10 8  o 203.3510 2.645273  5778.813       150.2892 138.2986      58.1   0.000000       0.000000 5778.813       150.2892 ?        ?        203.3510 2.645273 ?              ?        0.46 
1 1 1 -10 10 9  o 90.34317 1.384135  1140.310       34.93693 50.21752      -166.0 1068.635       48.74643 1216.014       50.09784 87.45219 1.995084 93.28873 1.922113 -5.836540      2.770358 0.09 
1 1 1 -10 10 10 o 290.2473 3.614586  11779.75       293.1147 68.65491      171.5  11778.12       359.5211 11782.97       506.1991 290.1566 4.434872 290.0094 6.247387 0.1471558      7.661458 0.38 
1 1 1 -10 10 11 o 421.5360 4.440837  24866.95       523.0105 78.36556      174.4  25763.60       767.6540 24090.17       714.5003 428.6563 6.409815 414.5577 6.168884 14.09860       8.896114 0.60 
1 1 1 -10 10 12 o 103.4984 1.666996  1496.870       48.20355 35.32038      -99.6  0.000000       0.000000 1496.870       48.20355 ?        ?        103.4984 1.666996 ?              ?        0.09 
1 1 1 -10 10 13 o 105.8147 1.515550  1564.641       44.80509 40.66757      62.6   1591.720       66.07718 1541.593       60.95969 106.7067 2.216404 105.0175 2.077641 1.689232       3.037933 0.12 
1 1 1 -10 10 14 o 124.7395 1.473226  2174.512       51.34337 105.3301      33.8   2166.407       84.13637 2179.322       64.80975 124.4649 2.419503 124.8627 1.857790 -0.3978958     3.050472 0.37 
1 1 1 -10 10 15 o 128.4588 1.331400  2306.164       47.78410 26.83074      168.0  2257.059       65.94355 2360.454       69.33801 127.0587 1.857620 129.9334 1.910028 -2.874664      2.664387 0.13 
1 1 1 -10 10 16 o 215.8749 2.160444  6518.835       130.3035 70.92008      -85.3  6419.893       202.0153 6589.330       170.5168 214.0223 3.378427 216.9375 2.813338 -2.915176      4.396435 0.52 
1 1 1 -10 10 17 o 31.05099 1.377469  135.0373       11.92027 48.73147      144.4  191.7359       20.42651 105.7570       14.67898 36.97081 1.984811 27.43057 1.927631 9.540241       2.766810 0.06 
1 1 1 -10 10 18 o 59.12775 1.034032  488.5797       17.08190 43.83378      -34.5  546.5310       23.02799 417.6786       25.47128 62.52842 1.318159 54.62659 1.670886 7.901825       2.128239 0.11 
1 1 1 -10 10 19 o 36.15022 1.107494  182.8227       11.17250 118.5291      14.7   182.2661       13.30339 184.1548       20.58087 36.08401 1.321816 36.21938 2.042089 -0.1353722     2.432555 0.19 
1 1 1 -10 10 20 o 83.77996 1.207676  981.2007       28.26842 86.23902      -153.6 989.2006       35.46204 967.2565       46.81855 84.10466 1.509152 83.13181 2.015765 0.9728470      2.518104 0.29 
1 1 1 -10 10 21 o 97.73688 1.622687  1336.333       44.31022 21.34186      142.4  1336.333       44.31022 0.000000       0.000000 97.73688 1.622687 ?        ?        ?              ?        0.09 
1 1 1 -10 10 22 o 74.05716 1.307763  766.9822       27.05870 49.00184      135.1  735.3723       29.70809 920.8670       65.54827 72.50491 1.466549 80.92387 2.903879 -8.418953      3.253195 0.15 
1 1 1 -10 10 23 o 107.3630 1.384373  1612.608       41.52584 38.93444      13.3   1738.399       54.24594 1434.552       64.53891 111.4239 1.742521 101.1344 2.284082 10.28944       2.872875 0.18 
1 1 1 -10 10 24 o 34.95918 1.308257  171.2326       12.75552 51.56788      -89.9  172.6245       14.54561 166.5986       26.54010 35.08612 1.487209 34.30072 2.793587 0.7854042      3.164793 0.08 
1 1 1 -10 10 25 o 71.95100 1.247716  724.5352       25.08206 37.05362      84.6   772.5468       30.93361 632.3860       42.85521 74.26729 1.490810 67.03442 2.291574 7.232864       2.733830 0.13 
1 1 1 -10 10 26 f 33.03265 1.840470  153.7461       16.91853 18.41164      147.3  156.5970       21.44844 149.0507       27.52545 33.25488 2.323109 32.27120 3.090595 0.9836769      3.866343 0.03 
1 1 1 -10 10 27 o 23.52457 1.584677  78.10197       10.35457 20.87217      -139.0 74.21282       11.23942 99.92484       26.62397 22.89926 1.770499 26.08213 3.762216 -3.182865      4.157997 0.04 
1 1 1 -10 10 28 o 21.78004 1.640692  67.17877       9.910413 17.97284      92.5   69.93958       10.70869 50.70488       26.15874 22.20710 1.739852 18.07310 5.007830 4.134003       5.301457 0.03 
1 1 1 -10 10 29 o 26.92174 1.487269  102.4521       11.14327 24.52200      -8.0   97.59768       12.09354 129.7510       28.67843 26.23647 1.658306 29.56074 3.542891 -3.324266      3.911785 0.06 
1 1 1 -10 10 30 o 21.89886 1.717749  68.48148       10.42569 15.88281      -92.9  73.13516       10.80468 5.614577       39.71223 22.63382 1.721524 13.03973 5.711598 9.594087       5.965400 0.03 
1 1 1 -10 10 31 o 35.69094 1.384077  180.8257       13.77543 6.324532      47.8   196.1958       15.74416 130.6389       28.44960 37.11807 1.521404 29.02919 3.583776 8.088875       3.893343 0.02 
1 1 1 -10 10 32 o 11.24876 2.471771  19.37010       7.555744 23.35888      166.6  24.26586       8.234225 -6.718763      19.00818 12.64234 2.419331 8.176776 3.734726 4.465565       4.449870 0.03 
1 1 1 -10 10 33 o 10.03283 3.042273  16.05618       9.267190 7.737754      23.8   27.25170       10.95709 -12.07627      17.36907 12.99381 3.067709 7.193457 3.381464 5.800353       4.565648 0.01 
1 1 1 -10 10 34 f 12.39777 2.745930  24.69643       9.260498 24.44288      -4.3   43.28232       10.91462 -23.06415      17.49652 16.74775 2.401207 6.340010 3.085798 10.40774       3.909980 0.04 
1 1 1 -10 10 35 o 15.91867 3.409800  43.84079       14.70839 17.35970      151.4  50.95319       16.87633 21.36977       29.99724 16.93746 3.672351 11.28821 4.953659 5.649254       6.166433 0.04 
1 1 1 -10 10 36 o 12.10856 3.832860  28.02596       14.53031 5.106031      109.1  20.69418       16.47074 53.75862       30.85679 10.53847 4.022825 14.21749 5.485960 -3.679021      6.802858 0.01 
1 1 1 -10 11 1  o 155.4902 2.183522  3378.220       94.85741 154.8521      -166.2 3391.388       117.4097 3353.468       160.9676 155.7834 2.697566 154.8852 3.719783 0.8981781      4.594959 0.36 
1 1 1 -10 11 2  o 371.2849 3.937576  19271.64       408.4576 42.93613      153.6  19382.66       581.5800 19163.57       573.7913 372.2120 5.592529 370.1067 5.549019 2.105316       7.878324 0.26 
1 1 1 -10 11 3  o 231.1772 2.572182  7468.085       166.1336 24.08048      28.3   7607.776       239.3724 7338.265       230.7609 233.2906 3.672534 229.1238 3.604800 4.166824       5.146075 0.09 
1 1 1 -10 11 4  o 146.5235 1.809226  2999.615       74.06467 128.4597      -54.0  2943.959       103.7228 3057.517       105.7945 145.1461 2.557749 147.9190 2.559931 -2.772842      3.618746 0.31 
1 1 1 -10 11 5  o 208.7647 2.357139  6090.024       137.4843 27.46491      155.4  6269.655       200.2312 5929.793       189.1096 211.7892 3.383898 205.9724 3.286198 5.816788       4.716976 0.10 
1 1 1 -10 11 6  o 336.8311 5.072356  15871.40       477.3454 83.56381      -75.1  0.000000       0.000000 15871.40       477.3454 ?        ?        336.8311 5.072356 ?              ?        0.45 
1 1 1 -10 11 7  o 44.11634 1.742672  272.3550       21.43733 115.3975      -51.0  0.000000       0.000000 272.3550       21.43733 ?        ?        44.11634 1.742672 ?              ?        0.09 
1 1 1 -10 11 8  o 145.1494 2.049266  2943.975       83.10445 123.1541      73.1   0.000000       0.000000 2943.975       83.10445 ?        ?        145.1494 2.049266 ?              ?        0.33 
1 1 1 -10 11 9  o 319.1358 3.053603  14238.03       272.2694 107.3835      90.4   14842.92       449.8742 13888.41       342.0195 325.6511 4.944561 315.1219 3.884736 10.52921       6.288073 0.59 
1 1 1 -10 11 10 o 210.3688 2.727023  6186.530       160.2806 29.54846      -54.0  0.000000       0.000000 6186.530       160.2806 ?        ?        210.3688 2.727023 ?              ?        0.14 
1 1 1 -10 11 11 o 183.3099 2.466524  4697.354       126.3229 10.25690      -29.1  5074.829       166.1595 4180.377       194.4538 190.4933 3.122014 172.8291 4.027065 17.66412       5.095510 0.05 
1 1 1 -10 11 12 o 154.1815 2.631597  3324.041       113.3607 61.44312      -88.4  0.000000       0.000000 3324.041       113.3607 ?        ?        154.1815 2.631597 ?              ?        0.26 
1 1 1 -10 11 13 o 98.07256 1.626461  1344.246       44.56583 35.92609      -57.4  0.000000       0.000000 1344.246       44.56583 ?        ?        98.07256 1.626461 ?              ?        0.10 
1 1 1 -10 11 14 o 111.6720 1.386808  1742.832       43.26844 24.33401      60.6   1710.795       70.45952 1762.228       54.82317 110.6004 2.280197 112.2775 1.747675 -1.677109      2.872919 0.10 
1 1 1 -10 11 15 o 126.5042 1.321324  2236.663       46.70087 26.91416      -129.9 2231.986       65.32232 2241.552       66.79221 126.3426 1.850551 126.6106 1.888187 -0.2679901     2.643821 0.13 
1 1 1 -10 11 16 o 48.87663 1.207700  333.8752       16.49192 52.35680      82.2   440.9543       32.82164 297.7091       19.07475 56.10501 2.097554 46.12440 1.482113 9.980610       2.568344 0.11 
1 1 1 -10 11 17 o 162.0302 1.575683  3670.731       71.33053 34.54613      -120.8 3667.049       99.75894 3674.583       102.0327 161.8810 2.205694 162.0410 2.253738 -0.1600952     3.153478 0.23 
1 1 1 -10 11 18 o 106.8991 1.357163  1597.528       40.53376 52.75027      -72.6  1716.068       64.20538 1518.975       52.26607 110.7398 2.075186 104.2091 1.795161 6.530685       2.743902 0.24 
1 1 1 -10 11 19 o 88.52225 1.220407  1095.405       30.18340 27.81646      -174.3 1075.984       37.47073 1131.293       50.93648 87.71741 1.528958 89.90805 2.027774 -2.190643      2.539602 0.10 
1 1 1 -10 11 20 o 77.41978 1.177087  837.8939       25.46076 72.54485      10.6   810.4881       31.05686 894.0655       44.46254 76.12876 1.460151 79.92065 1.991244 -3.791885      2.469230 0.23 
1 1 1 -10 11 21 o 71.14862 1.167998  707.7160       23.21771 66.91181      149.7  676.2715       27.91546 778.2812       41.81844 69.53588 1.436895 74.52644 2.010219 -4.990555      2.470961 0.20 
1 1 1 -10 11 22 o 75.72310 1.478114  802.2247       31.27138 45.75629      -39.4  802.2247       31.27138 0.000000       0.000000 75.72310 1.478114 ?        ?        ?              ?        0.15 
1 1 1 -10 11 23 f 106.7599 1.375935  1594.707       41.04090 42.11379      2.5    1557.237       50.43790 1668.126       70.60232 105.4527 1.711940 109.0323 2.317678 -3.579575      2.881383 0.19 
1 1 1 -10 11 24 o 46.31151 1.242016  300.3044       16.05591 42.68185      126.6  317.8020       18.80061 253.1559       30.86151 47.62652 1.414470 42.34038 2.621725 5.286144       2.978954 0.10 
1 1 1 -10 11 25 o 52.09655 1.650392  380.9171       23.99157 11.58337      -106.4 333.0552       32.20150 440.6324       35.96860 48.58473 2.379515 55.91455 2.307395 -7.329826      3.314538 0.03 
1 1 1 -10 11 26 o 40.84856 1.307389  234.0917       14.90159 35.06472      150.5  260.6675       17.25782 156.2116       29.54308 43.08881 1.435547 32.96006 3.250426 10.12875       3.553318 0.09 
1 1 1 -10 11 27 o 13.83625 2.135497  27.66673       7.989822 9.738978      148.3  27.25218       8.490095 30.87665       23.62481 13.69544 2.300308 14.68761 4.904884 -0.9921732     5.417500 0.01 
1 1 1 -10 11 28 o 27.72673 1.832326  109.0667       14.11467 37.23671      -17.3  103.0053       16.39902 126.3908       27.72425 26.84881 2.205588 29.31903 3.450529 -2.470221      4.095213 0.09 
1 1 1 -10 11 29 o 12.03162 2.300962  21.35486       7.452940 15.84488      -73.1  21.75440       7.862576 17.81747       23.39525 12.12121 2.406619 12.33567 4.772284 -0.2144623     5.344764 0.02 
1 1 1 -10 11 30 o 10.67527 2.567082  17.19902       7.562136 2.200371      -71.5  20.90621       8.012914 -12.99647      22.86858 11.79875 2.508106 8.710747 4.021625 3.088004       4.739626 0.00 
1 1 1 -10 11 31 o 22.93552 1.689010  75.61182       10.74718 15.68189      118.7  76.12943       11.25834 70.29679       36.07656 22.98412 1.766765 19.20621 6.034173 3.777906       6.287503 0.04 
1 1 1 -10 11 32 o 15.63451 2.577918  37.31293       10.86854 7.516372      73.7   41.02079       12.58841 26.45620       21.54067 16.24869 2.878288 12.64280 4.646231 3.605890       5.465528 0.01 
1 1 1 -10 11 33 o 27.17318 1.547849  106.8575       11.70253 21.03435      -97.9  144.0399       14.27531 30.66840       20.43444 31.50411 1.627353 12.93692 4.553681 18.56719       4.835731 0.07 
1 1 1 -10 11 34 o 14.37745 3.376370  35.33057       13.32978 9.995129      85.3   30.55111       15.22662 51.00862       27.57783 12.96196 3.892967 15.15992 5.293525 -2.197963      6.570890 0.02 
1 1 1 -10 11 35 o 11.03979 3.649676  22.08836       13.08809 9.237784      52.7   25.96757       14.91178 9.074989       27.31195 11.75380 3.896032 9.955282 4.519676 1.798522       5.967121 0.01 
1 1 1 -10 11 36 o 10.87893 3.944005  22.73186       15.44423 9.136117      -143.5 22.73186       15.44423 0.000000       0.000000 10.87893 3.944005 ?        ?        ?              ?        0.01 
1 1 1 -10 12 1  o 254.0079 3.230484  9019.028       229.2586 89.13608      -16.6  9030.203       280.8102 8996.691       397.0112 254.1237 3.955096 253.5263 5.604913 0.5973816      6.859871 0.38 
1 1 1 -10 12 2  o 111.8902 1.557310  1749.157       48.68306 170.6313      -109.6 1718.805       68.55977 1780.026       69.14039 110.9068 2.212587 112.8650 2.192612 -1.958153      3.114978 0.33 
1 1 1 -10 12 3  o 180.3488 2.108139  4544.896       106.2241 135.1272      60.6   4624.888       152.8647 4470.203       147.7148 181.9036 3.007842 178.8374 2.956342 3.066208       4.217472 0.41 
1 1 1 -10 12 4  o 159.1942 2.202376  3541.321       97.95563 67.43266      143.3  3704.857       175.1721 3466.917       118.1562 162.7782 3.851748 157.5014 2.685104 5.276718       4.695291 0.20 
1 1 1 -10 12 5  o 171.8508 2.023430  4126.667       97.15173 158.0961      -129.8 4143.357       138.4012 4110.455       136.4071 172.1745 2.877136 171.4905 2.846990 0.6840057      4.047624 0.46 
1 1 1 -10 12 6  o 176.6234 1.842363  4358.942       90.91474 112.7515      3.9    4606.991       151.8141 4220.244       113.5218 181.5439 2.993091 173.7781 2.338156 7.765793       3.798100 0.37 
1 1 1 -10 12 7  o 223.7570 2.231281  6996.843       139.4896 110.1723      -140.6 7380.226       232.5883 6781.497       174.3174 229.7328 3.623716 220.2607 2.832650 9.472061       4.599481 0.46 
1 1 1 -10 12 8  o 172.0860 2.015720  4138.345       96.91401 52.37803      -134.9 4058.155       193.2539 4165.288       112.0178 170.3176 4.061233 172.6351 2.322454 -2.317566      4.678398 0.20 
1 1 1 -10 12 9  o 210.5667 2.121322  6196.698       124.7979 112.3443      -34.1  6480.142       207.1299 6035.163       156.3665 215.2475 3.444245 207.7747 2.693644 7.472733       4.372475 0.50 
1 1 1 -10 12 10 o 201.5385 2.049915  5676.974       115.4263 90.09822      87.2   6003.964       193.6146 5496.678       143.7686 207.1744 3.344962 198.2821 2.595193 8.892242       4.233651 0.44 
1 1 1 -10 12 11 o 29.44503 1.495440  121.4682       12.26217 28.47055      176.0  82.24396       20.93440 141.9546       15.12919 24.03616 3.196513 31.82506 1.707769 -7.788904      3.624109 0.02 
1 1 1 -10 12 12 o 173.5228 2.057078  4209.408       99.72820 53.44439      88.3   4534.111       151.8785 3963.291       132.2284 180.0127 3.019829 168.3185 2.811785 11.69420       4.126197 0.27 
1 1 1 -10 12 13 o 121.7657 2.389634  2073.847       81.29562 57.93808      -179.6 2073.847       81.29562 0.000000       0.000000 121.7657 2.389634 ?        ?        ?              ?        0.25 
1 1 1 -10 12 14 o 104.4962 1.695137  1526.574       49.48986 51.89305      -36.3  1501.613       83.79948 1539.943       61.32703 103.5209 2.900217 104.9316 2.091871 -1.410645      3.575917 0.21 
1 1 1 -10 12 15 o 157.7504 2.191745  3481.538       96.59870 71.79229      77.4   3706.767       174.1937 3381.516       116.0830 162.5226 3.836258 155.4112 2.673471 7.111435       4.675931 0.42 
1 1 1 -10 12 16 o 84.91190 1.321293  1007.807       31.34575 55.88792      -139.5 921.1729       40.93763 1130.581       48.73379 81.15923 1.805402 89.90434 1.940165 -8.745102      2.650230 0.20 
1 1 1 -10 12 17 o 131.8094 1.366853  2428.781       50.33606 39.25745      63.0   2443.176       70.35358 2413.684       72.04855 132.1543 1.905434 131.3486 1.963311 0.8057251      2.735922 0.22 
1 1 1 -10 12 18 o 93.67822 1.160826  1226.620       30.38201 57.18842      -135.8 1238.345       41.16029 1212.585       45.03381 94.10253 1.565548 93.10767 1.731180 0.9948578      2.334079 0.24 
1 1 1 -10 12 19 o 95.46773 1.424542  1274.440       37.99643 108.6865      -67.6  1370.026       53.96831 1180.489       53.50483 98.94063 1.952330 91.83008 2.085438 7.110550       2.856684 0.41 
1 1 1 -10 12 20 o 59.49881 1.115722  494.8755       18.54706 89.63828      97.2   490.6060       22.40917 504.1607       33.04674 59.23196 1.354125 59.97816 1.974773 -0.7462006     2.394449 0.22 
1 1 1 -10 12 21 o 90.44946 1.260194  1144.027       31.84595 85.37319      33.7   1152.604       39.72855 1128.609       53.26514 90.76265 1.566696 89.75363 2.124125 1.009018       2.639402 0.32 
1 1 1 -10 12 22 o 55.50655 1.162298  430.8460       18.02488 43.54060      -48.6  434.1837       21.51476 422.9873       33.01319 55.70910 1.382291 54.88624 2.157047 0.8228607      2.561949 0.11 
1 1 1 -10 12 23 o 8.860139 2.749232  10.98239       7.513407 24.97774      170.4  9.032310       7.721653 45.68050       32.57142 8.305384 2.804429 17.96386 5.744619 -9.658474      6.392611 0.01 
1 1 1 -10 12 24 o 47.73210 1.895486  320.1050       25.22769 18.23992      149.6  349.8607       31.41030 266.0240       42.34575 49.84582 2.261336 43.18552 3.540687 6.660297       4.201203 0.05 
1 1 1 -10 12 25 f 57.00456 1.232677  455.0347       19.63223 16.45127      -1.5   452.4811       22.92839 462.0504       38.00453 56.80054 1.445984 57.20635 2.383046 -0.4058037     2.787432 0.05 
1 1 1 -10 12 26 o 36.03879 1.317813  182.3725       13.24655 31.42278      -43.7  180.0218       14.85010 191.5278       29.30647 35.78002 1.488771 36.58334 2.890754 -0.8033180     3.251599 0.08 
1 1 1 -10 12 27 o 14.37987 2.063443  29.81429       8.052875 12.24090      146.9  28.88291       8.547086 37.17658       24.03030 14.11028 2.243052 15.73100 4.922235 -1.620720      5.409222 0.01 
1 1 1 -10 12 28 o 19.21783 1.752692  52.61232       9.307219 12.30985      -6.9   53.87331       10.03202 44.81952       24.93898 19.42256 1.871880 16.90854 4.958417 2.514019       5.299984 0.02 
1 1 1 -10 12 29 o 9.647155 3.314488  12.86553       10.79292 2.188602      -86.0  9.887642       12.23864 23.28339       22.89121 9.221940 3.479844 12.99504 4.787279 -3.773103      5.918391 0.00 
1 1 1 -10 12 30 o 11.37850 2.389215  19.45233       7.353189 15.30757      -170.2 16.48659       7.770815 44.84037       22.73603 10.41200 2.661474 16.38713 4.713803 -5.975128      5.413260 0.02 
1 1 1 -10 12 31 o 27.62400 2.036895  111.1486       15.60992 8.651934      -18.4  156.2915       19.82373 37.47705       25.32450 32.68342 2.183459 14.67859 5.075692 18.00483       5.525409 0.03 
1 1 1 -10 12 32 o 24.60544 1.596491  87.44597       10.91584 9.461563      128.6  105.3062       12.60489 33.87741       21.82983 26.96291 1.681624 13.71696 4.713772 13.24595       5.004748 0.03 
1 1 1 -10 12 33 o 30.50023 2.090678  138.8261       17.70788 5.048772      -148.7 148.1820       20.36841 109.8662       35.83545 31.25669 2.349601 22.87751 5.642322 8.379177       6.111990 0.02 
1 1 1 -10 12 34 o 7.272360 3.142107  2.750890       11.67851 23.12382      -54.3  8.131371       13.10359 -18.02776      25.75066 8.384831 3.457592 8.079713 3.886198 0.3051186      5.201680 0.02 
1 1 1 -10 12 35 o 12.61150 3.643386  29.45308       13.55519 21.77295      107.7  28.44953       15.55652 32.61802       27.62648 12.10292 3.977974 12.03996 4.997755 0.6296253E-01  6.387631 0.04 
1 1 1 -10 13 1  o 170.0424 2.022940  4040.585       96.10613 60.90466      123.4  4095.105       137.6595 3988.745       134.2345 171.1557 2.878749 168.9198 2.844282 2.235901       4.046867 0.21 
1 1 1 -10 13 2  o 175.3407 2.397076  4296.840       117.4290 65.44936      43.8   4245.332       142.1278 4407.634       208.4494 174.2670 2.919127 177.5010 4.203287 -3.234009      5.117511 0.24 
1 1 1 -10 13 3  o 226.7995 3.582573  7193.088       227.0116 68.44463      -64.4  7719.088       340.8531 6773.777       304.3283 234.8114 5.195619 219.9860 4.951497 14.82541       7.177170 0.31 
1 1 1 -10 13 4  o 201.5995 2.295920  5680.006       129.3174 67.68452      168.8  5778.207       186.1358 5588.384       179.7938 203.2888 3.277220 199.9249 3.218824 3.363922       4.593583 0.28 
1 1 1 -10 13 5  o 167.6871 1.992265  3929.432       93.33779 65.22200      77.0   4087.607       136.9296 3792.149       127.5664 170.9972 2.866140 164.7052 2.772159 6.292068       3.987433 0.24 
1 1 1 -10 13 6  o 49.62449 1.112374  344.0514       15.42260 92.29066      -92.2  342.1117       26.40820 345.0554       18.99925 49.44172 1.915388 49.67646 1.370219 -0.2347450     2.355039 0.11 
1 1 1 -10 13 7  o 137.0508 1.539865  2624.521       58.96240 33.82270      -160.1 2674.531       95.98264 2594.211       74.72387 138.3233 2.483627 136.2467 1.963010 2.076630       3.165725 0.11 
1 1 1 -10 13 8  o 178.8883 2.389768  4473.327       119.4397 54.95343      62.6   0.000000       0.000000 4473.327       119.4397 ?        ?        178.8883 2.389768 ?              ?        0.25 
1 1 1 -10 13 9  o 116.3466 1.799431  1891.796       58.49244 97.87048      -107.9 2140.796       112.7797 1800.170       68.41294 123.6630 3.267090 113.4835 2.157719 10.17953       3.915307 0.30 
1 1 1 -10 13 10 o 81.09805 1.362894  919.0258       30.88044 46.72905      167.2  1045.933       48.95816 835.1773       39.79515 86.50123 2.025779 77.30077 1.842619 9.200462       2.738435 0.11 
1 1 1 -10 13 12 o 243.1060 2.408038  8266.858       163.5573 84.30178      34.5   8819.050       277.6445 7973.394       202.4053 250.8143 3.962106 238.6602 3.035506 12.15411       4.991251 0.60 
1 1 1 -10 13 13 f 130.3271 1.515876  2374.216       55.19622 40.80261      -119.8 2644.015       97.93578 2248.624       66.81942 137.4549 2.550177 126.8117 1.885960 10.64322       3.171789 0.21 
1 1 1 -10 13 14 o 119.3645 3.091676  1997.567       103.0183 43.02126      -134.6 0.000000       0.000000 1997.567       103.0183 ?        ?        119.3645 3.091676 ?              ?        0.21 
1 1 1 -10 13 15 o 56.16770 1.132084  440.9024       17.76544 60.86093      138.3  348.7458       22.29145 601.3325       29.41156 49.91758 1.600426 65.58093 1.605202 -15.66336      2.266724 0.14 
1 1 1 -10 13 16 o 67.55154 1.236585  637.8271       23.33835 77.63420      -78.7  735.5648       33.24807 542.8917       32.76799 72.52679 1.640806 62.26952 1.885663 10.25727       2.499594 0.22 
1 1 1 -10 13 17 o 49.72983 1.710513  346.3039       23.73051 32.76903      50.7   362.0829       32.18867 327.5170       35.12303 50.80582 2.273423 48.28117 2.613517 2.524643       3.463946 0.07 
1 1 1 -10 13 18 o 89.45722 1.146353  1118.609       28.65133 73.44928      152.8  1170.853       39.21774 1058.805       41.95924 91.50023 1.534086 86.99923 1.726241 4.500999       2.309400 0.28 
1 1 1 -10 13 19 o 83.04459 1.199552  964.1257       27.83179 17.16427      165.2  986.5646       34.91772 925.0347       46.08752 83.98823 1.488047 81.28616 2.029346 2.702072       2.516451 0.06 
1 1 1 -10 13 20 o 108.2623 1.527598  1639.637       46.20585 47.50603      -42.0  1678.346       63.78983 1596.909       67.01963 109.4661 2.085744 106.7548 2.247004 2.711296       3.065837 0.22 
1 1 1 -10 13 21 o 76.90106 1.202475  826.9824       25.83563 26.03993      -56.0  880.8681       32.48661 734.2584       42.61511 79.34698 1.465424 72.35325 2.110372 6.993729       2.569268 0.09 
1 1 1 -10 13 22 o 87.80268 1.271250  1078.434       31.18527 13.72951      144.4  1152.806       39.52855 955.8420       50.75043 90.74832 1.559055 82.51907 2.203248 8.229256       2.699066 0.05 
1 1 1 -10 13 23 o 125.3854 1.980337  2205.260       69.37403 27.50488      165.0  2203.817       113.4557 2206.121       87.67401 124.8686 3.254863 125.2558 2.505315 -0.3871918     4.107400 0.18 
1 1 1 -10 13 24 o 34.73828 1.307217  169.2055       12.66460 34.44116      -32.7  171.6535       14.20675 159.7307       27.94972 34.97335 1.457132 33.47681 3.020753 1.496544       3.353831 0.07 
1 1 1 -10 13 25 o 108.1057 1.742490  1641.873       52.62954 18.29094      -160.1 1641.873       52.62954 0.000000       0.000000 108.1057 1.742490 ?        ?        ?              ?        0.13 
1 1 1 -10 13 26 o 38.05204 1.295331  203.3622       13.75105 16.04570      106.2  195.2065       15.33911 236.7447       31.03340 37.25019 1.476803 40.69400 2.745603 -3.443817      3.117576 0.05 
1 1 1 -10 13 27 o 18.64275 1.763727  49.46984       9.077319 13.59806      -17.5  53.24084       9.716692 23.61160       25.44422 19.33492 1.820138 13.60261 5.040704 5.732314       5.359253 0.02 
1 1 1 -10 13 28 o 22.82951 1.606315  73.97096       10.18022 7.214138      -170.4 75.04575       11.03404 67.82142       26.39338 22.96637 1.732388 20.72856 4.669801 2.237808       4.980784 0.01 
1 1 1 -10 13 29 o 23.43520 1.575361  78.17685       10.25484 25.87774      120.2  80.41506       11.21233 66.72564       25.36125 23.73318 1.702249 20.31331 4.578571 3.419872       4.884769 0.06 
1 1 1 -10 13 30 o 16.41579 4.795486  46.14303       23.36580 23.65869      -50.9  0.000000       0.000000 46.14303       23.36580 ?        ?        16.41579 4.795486 ?              ?        0.04 
1 1 1 -10 13 31 o 9.322013 2.700567  13.38200       7.437883 5.000026      139.0  15.22841       7.993409 1.466291       20.30617 9.901715 2.777419 9.227590 4.061624 0.6741257      4.920452 0.01 
1 1 1 -10 13 32 o 6.499460 2.577179  4.192293       6.965397 5.570100      32.2   5.558306       7.570623 -3.340973      17.77853 6.992211 2.712094 8.055024 3.652827 -1.062813      4.549572 0.00 
1 1 1 -10 13 33 o 7.914009 3.263378  6.252819       11.67257 9.528430      155.3  -2.706681      12.81231 49.99647       28.31021 6.878831 3.112036 15.08727 5.355326 -8.208435      6.193891 0.01 
1 1 1 -10 13 34 o 15.28703 3.299356  40.19793       13.67796 6.720050      -28.5  40.62206       15.67422 38.84370       28.00781 14.93253 3.759919 13.05381 5.170499 1.878716       6.393047 0.01 
1 1 1 -10 13 35 o 10.82516 3.835462  22.20630       14.51558 7.619476      -107.3 22.20630       14.51558 0.000000       0.000000 10.82516 3.835462 ?        ?        ?              ?        0.01 
1 1 1 -10 14 1  o 197.3651 2.604717  5445.642       143.6289 127.5339      167.3  5542.007       250.7669 5398.595       175.2161 198.9538 4.511355 196.4736 3.191973 2.480270       5.526393 0.52 
1 1 1 -10 14 2  o 187.7962 4.308574  4936.626       226.0639 58.23209      -13.6  4936.626       226.0639 0.000000       0.000000 187.7962 4.308574 ?        ?        ?              ?        0.26 
1 1 1 -10 14 3  o 136.8949 2.455127  2619.629       93.90144 137.2598      -86.9  0.000000       0.000000 2619.629       93.90144 ?        ?        136.8949 2.455127 ?              ?        0.42 
1 1 1 -10 14 4  o 92.64189 1.676611  1199.309       43.39608 58.66562      22.5   1292.203       55.20098 1049.009       70.21566 96.15527 2.054769 86.56680 2.907290 9.588470       3.560114 0.14 
1 1 1 -10 14 5  o 212.2062 2.395542  6294.869       142.0276 62.79164      71.2   6516.392       207.7500 6100.486       194.6081 215.8309 3.445216 208.8388 3.335331 6.992188       4.795201 0.33 
1 1 1 -10 14 6  o 138.4086 1.552998  2676.929       60.05436 50.41753      158.3  2696.727       96.74547 2664.519       76.59879 138.8866 2.493214 138.0742 1.985631 0.8123627      3.187294 0.18 
1 1 1 -10 14 7  o 135.8185 1.534398  2577.735       58.22478 39.57605      168.0  2539.022       92.48425 2603.153       74.94035 134.7610 2.456363 136.4725 1.965440 -1.711456      3.145898 0.15 
1 1 1 -10 14 8  o 212.0564 2.390424  6287.292       141.6241 28.70998      88.1   6199.738       198.8455 6377.433       201.7597 210.4826 3.381339 213.4775 3.382762 -2.994934      4.782942 0.17 
1 1 1 -10 14 9  o 95.13754 1.591723  1264.964       42.30875 37.83249      163.1  0.000000       0.000000 1264.964       42.30875 ?        ?        95.13754 1.591723 ?              ?        0.11 
1 1 1 -10 14 10 o 31.01708 1.542822  134.7922       13.32791 75.72495      138.2  129.9182       28.73517 136.1281       15.04397 30.26357 3.460612 31.15871 1.734964 -0.8951397     3.871168 0.07 
1 1 1 -10 14 11 o 95.15879 1.595165  1265.738       42.40970 104.7023      -8.6   0.000000       0.000000 1265.738       42.40970 ?        ?        95.15879 1.595165 ?              ?        0.36 
1 1 1 -10 14 12 o 153.2955 1.881107  3285.999       80.56638 52.56461      150.5  3729.683       189.3607 3187.931       89.02609 162.9526 4.162683 150.9715 2.110627 11.98112       4.667192 0.31 
1 1 1 -10 14 13 o 143.1058 1.768913  2863.646       70.72526 46.75140      53.0   3128.121       153.0200 2791.799       79.75535 149.3282 3.667714 141.2782 2.020570 8.050003       4.187460 0.27 
1 1 1 -10 14 14 o 21.94464 1.219710  67.51397       7.448760 24.61868      -92.4  76.36240       11.48047 61.08099       9.788868 23.30037 1.776946 20.83149 1.696582 2.468874       2.456813 0.02 
1 1 1 -10 14 15 o 85.44543 1.299260  1020.550       31.01671 44.08665      150.0  1054.060       36.48878 933.2802       58.88564 86.82751 1.504150 81.59310 2.586390 5.234406       2.991970 0.16 
1 1 1 -10 14 16 o 71.96742 1.249402  723.9913       25.12169 24.52870      -12.1  694.3989       33.88673 760.0997       37.43213 70.46085 1.721357 73.71367 1.817547 -3.252823      2.503307 0.08 
1 1 1 -10 14 17 o 147.8071 1.479730  3054.973       61.10666 33.36553      -40.7  3018.973       84.40820 3094.619       88.57827 146.8649 2.057102 148.6827 2.132337 -1.817871      2.962858 0.21 
1 1 1 -10 14 18 o 110.6123 1.355202  1710.795       41.88114 29.43364      130.9  1708.936       52.82000 1713.942       68.73109 110.5213 1.710574 110.6257 2.223753 -0.1044006     2.805555 0.14 
1 1 1 -10 14 19 f 44.68614 1.409290  279.5508       17.57279 111.8488      -104.9 258.6436       19.57652 366.2843       39.87320 42.96448 1.633831 51.01204 2.808515 -8.047554      3.249178 0.22 
1 1 1 -10 14 20 o 36.66513 1.153295  188.1515       11.79951 5.173775      90.0   201.1077       13.75800 152.1132       22.94559 37.89828 1.301277 32.83231 2.520702 5.065971       2.836769 0.01 
1 1 1 -10 14 21 o 45.47745 1.327781  289.5779       16.85265 26.77166      99.8   302.0676       21.18618 268.0590       27.80904 46.42165 1.636066 43.65285 2.288135 2.768803       2.812877 0.06 
1 1 1 -10 14 22 o 42.02484 1.393273  247.4401       16.33624 13.47507      -27.4  233.1870       19.82250 277.6148       28.84192 40.76044 1.744675 44.40369 2.333032 -3.643246      2.913234 0.03 
1 1 1 -10 14 23 o 62.03959 1.201089  538.6138       20.81876 16.72633      140.6  568.2781       25.08976 473.0415       37.30267 63.70413 1.409672 57.95955 2.308200 5.744576       2.704619 0.05 
1 1 1 -10 14 24 o 69.38050 1.463662  674.7875       28.37195 4.590805      155.0  674.7875       28.37195 0.000000       0.000000 69.38050 1.463662 ?        ?        ?              ?        0.02 
1 1 1 -10 14 25 o 63.52729 1.441396  566.3975       25.58318 13.71369      53.2   566.3975       25.58318 0.000000       0.000000 63.52729 1.441396 ?        ?        ?              ?        0.06 
1 1 1 -10 14 26 o 21.89732 1.645556  67.88304       9.993685 18.98174      -108.2 67.88304       9.993685 0.000000       0.000000 21.89732 1.645556 ?        ?        ?              ?        0.03 
1 1 1 -10 14 27 o 42.35124 1.305990  252.4147       15.43467 23.38539      74.2   269.4186       17.64577 197.0332       31.84550 43.71969 1.446609 36.76165 3.130323 6.958042       3.448420 0.09 
1 1 1 -10 14 28 o 28.72282 1.456247  116.7805       11.64806 8.569106      -151.9 116.5123       12.76430 118.1159       28.48167 28.65067 1.600966 27.90390 3.748031 0.7467766      4.075639 0.02 
1 1 1 -10 14 29 o 10.24429 3.017577  15.91752       9.219072 5.376943      -40.0  19.00553       10.17959 1.831946       21.74093 11.12405 3.139255 9.810311 4.262673 1.313735       5.293892 0.01 
1 1 1 -10 14 30 o 14.91341 2.118387  32.86896       8.578581 12.16808      -134.9 34.37929       9.278876 23.98097       22.50922 15.20616 2.252050 12.54414 4.722353 2.662014       5.231859 0.02 
1 1 1 -10 14 31 o 6.834708 2.999681  -0.4899682     11.00274 3.683685      80.1   -16.03549      13.56389 29.42077       18.81461 5.924613 2.842030 13.03808 4.377506 -7.113471      5.219166 0.00 
1 1 1 -10 14 32 o 9.069155 2.878112  12.99737       8.188452 18.80873      29.4   11.14738       9.160307 20.35444       18.26740 8.620346 3.047574 11.10598 4.237264 -2.485639      5.219398 0.02 
1 1 1 -10 14 33 o 12.89942 3.370422  28.78833       12.27880 10.44483      153.8  29.64054       13.84479 25.64754       26.57855 12.86885 3.670980 11.74164 4.890308 1.127215       6.114835 0.02 
1 1 1 -10 14 34 o 9.736668 3.677144  16.17751       13.67231 21.10443      -126.7 16.17751       13.67231 0.000000       0.000000 9.736668 3.677144 ?        ?        ?              ?        0.03 
1 1 1 -10 15 1  o 246.6343 2.728312  8506.943       188.0002 68.63933      -117.6 8528.365       266.7469 8485.799       265.0066 246.8053 3.868424 246.1908 3.852778 0.6144714      5.459725 0.41 
1 1 1 -10 15 2  o 154.7982 1.890344  3349.190       81.75561 40.95470      -12.8  3393.209       117.1832 3307.445       114.1176 155.7702 2.692589 153.7912 2.655891 1.978973       3.782035 0.17 
1 1 1 -10 15 3  o 195.9970 2.255202  5370.362       123.4940 64.15689      160.4  5316.823       173.5289 5425.304       175.7867 194.9453 3.186018 196.9232 3.195056 -1.977905      4.512105 0.32 
1 1 1 -10 15 4  o 143.0408 1.592359  2859.338       63.63729 70.09399      116.7  2889.962       102.5610 2840.167       81.14720 143.7618 2.553454 142.5432 2.037588 1.218613       3.266786 0.26 
1 1 1 -10 15 5  o 262.5119 3.321921  9643.385       243.6403 13.26911      -167.4 9673.229       299.4068 9584.885       419.1846 262.8029 4.077751 261.2663 5.742634 1.536560       7.043146 0.10 
1 1 1 -10 15 6  o 233.5532 2.320561  7626.861       151.4222 20.44264      81.1   7499.876       236.5553 7715.013       197.0924 231.4453 3.658252 234.8273 3.004074 -3.381989      4.733631 0.14 
1 1 1 -10 15 7  o 173.6085 2.043837  4213.615       99.13523 56.13207      113.8  4128.250       139.0645 4301.823       141.3605 171.7746 2.897654 175.3496 2.885443 -3.575073      4.089276 0.28 
1 1 1 -10 15 8  o 66.84889 1.304845  624.4824       24.37047 37.94552      127.1  631.6883       37.35963 619.1450       32.15343 67.18848 1.992402 66.53134 1.731248 0.6571350      2.639486 0.08 
1 1 1 -10 15 9  o 44.42532 1.126063  275.9609       13.96541 76.60645      51.3   244.8572       25.97528 288.6073       16.56293 41.78299 2.233214 45.42538 1.306409 -3.642384      2.587267 0.13 
1 1 1 -10 15 10 o 42.65471 1.337028  254.5325       15.91408 54.98618      -59.6  280.0468       27.44549 241.6090       19.53300 44.69139 2.204850 41.53825 1.686607 3.153145       2.775970 0.09 
1 1 1 -10 15 11 o 84.21838 1.381388  991.3724       32.50374 41.88111      62.5   1125.398       84.85426 968.3251       35.18764 89.54100 3.398049 83.22903 1.513229 6.311974       3.719758 0.14 
1 1 1 -10 15 12 f 167.6615 1.981471  3931.782       92.81793 89.55480      -116.1 4315.967       202.7516 3829.919       104.4001 175.2945 4.139854 165.4445 2.258592 9.849991       4.715891 0.54 
1 1 1 -10 15 13 o 105.2620 1.474318  1548.987       43.35842 57.75512      87.5   1569.599       89.41514 1542.650       49.57722 105.7902 3.028320 105.0342 1.689432 0.7560577      3.467694 0.25 
1 1 1 -10 15 14 o 176.5948 1.844636  4362.122       91.01217 75.15728      105.0  4700.715       153.3217 4177.900       113.0926 183.1267 2.996685 172.7572 2.343080 10.36958       3.803965 0.50 
1 1 1 -10 15 15 o 37.61967 1.081039  197.9608       11.35054 33.22893      -32.0  187.0530       17.48475 205.9056       14.92225 36.52991 1.717981 38.35149 1.394972 -1.821579      2.213008 0.06 
1 1 1 -10 15 16 o 85.48257 1.093918  1021.348       26.12601 34.11616      -40.4  1077.648       37.02327 965.5037       36.87272 87.78535 1.509530 83.08760 1.588394 4.697746       2.191273 0.13 
1 1 1 -10 15 17 o 35.34639 1.493023  175.0381       14.71103 37.95371      -117.8 175.0381       14.71103 0.000000       0.000000 35.34639 1.493023 ?        ?        ?              ?        0.06 
1 1 1 -10 15 18 o 18.07610 1.352543  45.94756       6.781199 20.13042      87.1   44.11142       7.497594 54.20173       15.89667 17.69206 1.531895 19.41932 3.028747 -1.727266      3.394114 0.02 
1 1 1 -10 15 19 o 20.69542 1.592108  60.28399       9.135005 18.70630      -5.8   40.67122       10.35291 129.2411       19.41254 16.88751 2.250197 30.27600 2.312448 -13.38848      3.226578 0.02 
1 1 1 -10 15 20 o 90.97372 1.265906  1157.585       32.17571 49.04882      101.8  1188.104       40.33875 1104.208       53.34728 92.13467 1.567070 88.74742 2.151522 3.387253       2.661720 0.20 
1 1 1 -10 15 21 o 88.07349 1.434282  1085.610       35.29317 18.79767      107.5  1233.495       49.93664 938.0156       49.88754 93.81467 1.905188 81.73917 2.186459 12.07550       2.900059 0.08 
1 1 1 -10 15 22 o 40.25570 1.206327  226.9514       13.55230 7.993210      -26.2  230.2377       15.54755 216.5557       27.65228 40.53115 1.374964 39.15014 2.541796 1.381012       2.889854 0.02 
1 1 1 -10 15 23 o 43.41213 1.425503  264.3281       17.26636 8.952052      89.7   272.5445       21.25604 248.3903       29.60451 44.04102 1.730854 41.89703 2.541034 2.143997       3.074526 0.02 
1 1 1 -10 15 24 o 17.09514 1.758411  41.50003       8.278908 12.49710      -17.6  40.83150       8.924718 45.62428       22.16690 16.92865 1.920871 17.40226 4.519454 -0.4736080     4.910724 0.01 
1 1 1 -10 15 25 o 49.00108 1.229607  336.9597       16.82052 8.323073      148.8  355.9849       19.58205 283.4137       32.85165 50.33382 1.393817 44.55972 2.650764 5.774101       2.994874 0.03 
1 1 1 -10 15 26 f 41.61976 1.281562  243.5435       14.88443 38.35668      -2.6   265.1629       17.09194 175.6897       30.28009 43.40016 1.411456 34.75939 3.152226 8.640770       3.453800 0.14 
1 1 1 -10 15 27 o 9.319935 2.692117  12.81237       7.401333 24.49949      140.2  12.81237       7.401333 0.000000       0.000000 9.319935 2.692117 ?        ?        ?              ?        0.02 
1 1 1 -10 15 28 o 38.00308 1.831741  206.1951       19.39157 28.01509      -101.2 239.8608       25.32942 158.5221       30.14173 40.78622 2.231303 32.47577 3.370964 8.310444       4.042538 0.11 
1 1 1 -10 15 29 o 17.48417 1.928559  44.45534       9.264484 24.98380      1.1    48.98375       10.16877 22.33764       22.47322 18.32894 2.019142 12.41928 4.708889 5.909659       5.123531 0.05 
1 1 1 -10 15 30 o 9.564123 2.682546  14.12911       7.456912 12.54233      163.2  17.33199       8.008219 -6.759595      20.45132 10.56033 2.703111 8.456532 3.866828 2.103793       4.717963 0.01 
1 1 1 -10 15 31 o 10.66104 2.686872  17.97095       7.998998 5.810980      -3.5   15.77198       8.743435 29.25964       19.81046 9.948282 2.940881 12.81997 4.485845 -2.871685      5.363915 0.01 
1 1 1 -10 15 32 o 7.686450 3.179041  5.536606       11.12183 10.34966      -129.2 3.331521       12.45117 14.24078       24.73782 7.606032 3.264851 10.62394 4.581542 -3.017910      5.625814 0.01 
1 1 1 -10 15 33 o 9.085049 3.437779  12.95765       11.96378 15.96705      91.9   22.68932       13.49078 -22.87845      25.88831 11.19201 3.705605 7.776114 3.777636 3.415898       5.291696 0.02 
1 1 1 -10 16 1  o 64.78818 1.333009  586.5798       24.12902 66.45391      126.0  605.7383       34.48850 568.2112       33.77003 65.79944 1.877957 63.72579 1.898847 2.073647       2.670645 0.14 
1 1 1 -10 16 2  o 67.07521 1.593613  628.8152       29.86454 27.85309      -155.2 599.0792       56.11116 640.5681       35.27609 65.35293 3.081757 67.66709 1.867702 -2.314163      3.603545 0.06 
1 1 1 -10 16 3  o 125.0877 1.472425  2186.735       51.45868 25.24810      -104.9 2002.314       77.41470 2332.725       68.87814 119.6591 2.315618 129.1770 1.908471 -9.517891      3.000725 0.11 
1 1 1 -10 16 4  o 114.0844 1.390851  1818.875       44.33201 56.33503      144.0  1913.569       73.68835 1765.160       55.49922 116.9792 2.254652 112.3736 1.767712 4.605545       2.865006 0.22 
1 1 1 -10 16 5  o 119.8199 2.311991  2007.842       77.39732 14.53745      -116.8 2007.842       77.39732 0.000000       0.000000 119.8199 2.311991 ?        ?        ?              ?        0.06 
1 1 1 -10 16 6  f 90.45973 1.249194  1143.519       31.57157 100.5167      127.7  1263.162       54.51376 1083.136       38.72758 95.04604 2.052869 88.02994 1.574632 7.016098       2.587226 0.32 
1 1 1 -10 16 7  o 120.7201 1.882565  2037.569       63.49512 54.11687      8.7    2036.486       78.75302 2039.581       107.3339 120.6601 2.336106 120.6415 3.187203 0.1859283E-01  3.951665 0.24 
1 1 1 -10 16 8  f 91.85843 1.576364  1179.513       40.45632 50.01049      -169.1 0.000000       0.000000 1179.513       40.45632 ?        ?        91.85843 1.576364 ?              ?        0.18 
1 1 1 -10 16 9  f 102.8613 1.335442  1478.789       38.37848 31.76082      -141.0 1309.983       59.71233 1597.603       50.09600 96.76975 2.208582 106.8979 1.677347 -10.12819      2.773324 0.13 
1 1 1 -10 16 10 o 35.51031 1.586777  176.6406       15.70301 36.90055      39.5   279.2010       48.99136 164.8974       16.57765 44.42137 3.989912 34.29742 1.735660 10.12395       4.351082 0.06 
1 1 1 -10 16 11 o 73.65805 1.198133  758.2739       24.65677 4.501588      106.0  802.3834       45.51696 739.9545       29.33344 75.69980 2.154317 72.75512 1.443074 2.944679       2.592980 0.01 
1 1 1 -10 16 12 o 97.57177 1.422918  1330.885       38.78955 42.13501      -35.9  1245.137       77.53722 1359.509       44.79839 94.21927 2.949136 98.60463 1.626126 -4.385361      3.367743 0.18 
1 1 1 -10 16 13 o 163.7804 1.954370  3752.754       89.42927 22.12052      140.2  4188.016       197.6721 3640.740       100.2785 172.5828 4.099556 161.2821 2.225415 11.30077       4.664636 0.16 
1 1 1 -10 16 14 o 40.21038 1.086546  226.1460       12.19548 49.36837      14.2   245.8137       19.81932 214.1613       15.47125 41.88856 1.697002 39.11220 1.418149 2.776360       2.211552 0.09 
1 1 1 -10 16 15 o 128.5994 1.479253  2312.578       53.14866 48.87728      -74.0  2354.490       84.81661 2285.480       68.19906 129.6613 2.341314 127.8009 1.910002 1.860481       3.021565 0.27 
1 1 1 -10 16 16 o 63.89099 1.008700  570.5379       18.00581 23.30013      -171.5 574.0139       24.57075 566.5061       26.46247 64.07123 1.372602 63.64550 1.488168 0.4257240      2.024519 0.07 
1 1 1 -10 16 17 o 105.1795 1.212250  1546.705       35.62329 47.38715      108.4  1475.838       47.66467 1636.375       53.61688 102.7039 1.661111 108.1337 1.774720 -5.429710      2.430827 0.22 
1 1 1 -10 16 18 o 100.4191 1.468154  1410.656       41.19065 3.709542      -173.2 1467.175       46.95250 1221.839       85.81877 102.3932 1.641258 93.13582 3.303262 9.257339       3.688531 0.02 
1 1 1 -10 16 19 o 24.62109 1.869024  85.39151       12.76075 50.76435      117.4  111.7759       17.38010 54.53380       18.79578 28.14688 2.228263 19.35963 3.607680 8.787251       4.240344 0.06 
1 1 1 -10 16 20 o 31.40039 1.259309  138.1499       11.02545 35.02702      5.4    154.0092       12.53033 83.76516       23.20381 33.14907 1.355807 24.10522 3.551704 9.043850       3.801685 0.05 
1 1 1 -10 16 21 o 11.77949 2.221461  20.11799       7.042957 24.72758      178.5  16.47085       7.473129 49.08946       21.06258 10.61131 2.552076 18.21958 4.220656 -7.608267      4.932243 0.02 
1 1 1 -10 16 22 o 49.87238 1.182659  348.1077       16.47899 33.82368      -75.0  359.2043       19.27187 317.9284       31.78226 50.62722 1.363718 47.46330 2.404547 3.163921       2.764339 0.10 
1 1 1 -10 16 23 f 31.09322 1.282425  135.6796       11.11669 12.10473      78.8   133.4819       12.38024 144.8275       25.25817 30.82116 1.441699 31.84228 2.869906 -1.021122      3.211675 0.02 
1 1 1 -10 16 24 o 39.70644 1.462491  221.6751       16.19654 5.417461      153.9  242.9348       20.04277 181.6634       27.49618 41.51648 1.731733 35.62725 2.784455 5.889229       3.279038 0.02 
1 1 1 -10 16 25 o 43.57013 1.241683  266.6644       15.09966 10.72027      -35.0  268.1341       17.23320 261.8069       31.33001 43.65423 1.414825 42.75994 2.635286 0.8942909      2.991064 0.04 
1 1 1 -10 16 26 o 20.43235 1.600470  59.26022       9.063573 20.84573      -169.6 58.93880       9.732693 61.35960       24.87395 20.34986 1.728160 19.79940 4.586683 0.5504665      4.901449 0.04 
1 1 1 -10 16 27 o 28.61827 2.322366  118.3644       18.40941 16.84286      -53.1  118.3644       18.40941 0.000000       0.000000 28.61827 2.322366 ?        ?        ?              ?        0.05 
1 1 1 -10 16 28 o 11.41763 2.618674  19.78373       8.175324 10.22110      104.3  19.78373       8.175324 0.000000       0.000000 11.41763 2.618674 ?        ?        ?              ?        0.01 
1 1 1 -10 16 29 o 16.78643 1.936185  41.18175       8.914442 2.680250      -117.4 45.03529       9.669355 19.35364       23.01314 17.53403 2.010108 11.89625 4.694735 5.637774       5.106963 0.01 
1 1 1 -10 16 30 o 9.513516 2.681722  14.11269       7.432901 18.90755      176.0  9.866964       8.109316 36.42492       18.59000 8.266612 2.871492 14.40788 4.295479 -6.141268      5.166875 0.02 
1 1 1 -10 16 31 o 25.39098 2.147776  96.64268       15.09351 18.59152      5.5    104.5853       17.55585 74.13533       29.55297 26.17785 2.428034 18.93578 5.350633 7.242067       5.875766 0.06 
1 1 1 -10 16 32 o 10.17095 3.453048  17.58313       11.70735 6.168610      -164.8 30.52867       13.22777 -29.21872      25.15116 13.17296 3.524940 7.425265 3.632578 5.747696       5.061702 0.01 
1 1 1 -10 17 1  o 35.14607 1.435751  172.9344       14.06862 11.25130      -176.6 168.5908       19.81395 177.3508       19.97914 34.66071 2.055309 35.55556 2.019518 -0.8948517     2.881449 0.01 
1 1 1 -10 17 2  f 71.54811 1.354913  715.4455       27.08448 58.14342      -120.9 692.1465       38.09451 739.2621       38.51545 70.32981 1.940562 72.68849 1.898149 -2.358681      2.714544 0.15 
1 1 1 -10 17 3  f 142.2793 1.785228  2830.176       70.96532 40.97639      129.1  2719.441       141.6281 2867.298       82.00217 139.2440 3.643639 143.1911 2.049739 -3.947083      4.180614 0.21 
1 1 1 -10 17 4  o 131.2814 1.687029  2409.382       61.87805 54.49471      -31.8  2420.362       89.59167 2399.368       85.56470 131.5276 2.438034 130.9640 2.338471 0.5636444      3.378233 0.26 
1 1 1 -10 17 5  o 100.4833 1.315807  1411.138       36.93999 69.53078      64.6   1350.679       58.63049 1450.936       47.56897 98.26999 2.135462 101.8759 1.671250 -3.605927      2.711692 0.26 
1 1 1 -10 17 6  o 47.79066 1.156590  319.1754       15.44306 42.71486      -43.7  254.8198       26.60807 351.8655       18.96392 42.62098 2.242383 50.15663 1.354524 -7.535656      2.619736 0.08 
1 1 1 -10 17 7  o 217.3678 2.189512  6609.695       132.9699 46.39951      -110.7 6758.933       216.6479 6519.500       168.4246 219.5613 3.531734 215.7845 2.793666 3.776749       4.503078 0.38 
1 1 1 -10 17 8  o 57.03702 1.896344  455.4621       30.17731 39.18657      93.2   509.7043       50.79161 425.8676       37.51708 60.24424 3.027329 55.10937 2.442718 5.134872       3.889935 0.09 
1 1 1 -10 17 9  o 61.61026 1.680767  531.1367       28.90449 29.46457      -53.3  0.000000       0.000000 531.1367       28.90449 ?        ?        61.61026 1.680767 ?              ?        0.08 
1 1 1 -10 17 10 o 169.4305 2.040245  4015.935       96.57942 36.05910      -118.8 4425.885       150.9899 3732.063       125.6443 177.7127 3.041015 163.2363 2.754961 14.47646       4.103362 0.26 
1 1 1 -10 17 11 o 67.77660 1.194755  642.0536       22.62400 29.88156      27.2   583.6522       40.65975 668.2437       27.22832 64.53721 2.258466 69.13791 1.409593 -4.600700      2.662259 0.09 
1 1 1 -10 17 12 o 37.82266 1.519650  200.3485       16.02587 22.74657      -139.1 155.8522       30.70830 217.0031       18.78716 33.15887 3.361084 39.35296 1.712829 -6.194096      3.772356 0.04 
1 1 1 -10 17 13 o 136.9462 1.724377  2623.251       65.97707 15.52664      93.2   2818.747       141.1810 2568.627       74.62736 141.6138 3.571137 135.4861 1.971481 6.127670       4.079185 0.10 
1 1 1 -10 17 14 o 68.11477 1.515553  648.8317       28.84185 66.72190      -128.2 644.3395       50.99860 650.9441       34.97171 67.74603 2.699816 68.18365 1.837477 -0.4376297     3.265782 0.20 
1 1 1 -10 17 15 o 94.36913 1.260187  1245.080       33.22582 26.87764      71.3   1297.781       53.71985 1212.428       42.28368 96.28602 1.996920 93.09818 1.625626 3.187843       2.574947 0.11 
1 1 1 -10 17 16 o 88.42616 1.215396  1093.232       30.02682 72.91444      128.8  1232.140       48.83161 1008.776       38.07607 93.82214 1.862880 84.91503 1.604932 8.907112       2.458888 0.28 
1 1 1 -10 17 17 o 88.77226 1.241502  1101.971       30.79183 23.69200      -76.7  1196.757       48.24137 1036.804       39.99986 92.45303 1.867616 86.07320 1.663335 6.379837       2.500935 0.10 
1 1 1 -10 17 18 o 43.40797 1.398642  263.8795       16.94024 42.56076      62.2   193.8366       24.61605 326.8944       23.34842 37.09497 2.387841 48.28879 1.733427 -11.19382      2.950687 0.09 
1 1 1 -10 17 19 o 57.07070 1.371038  455.7403       21.86117 48.18929      -157.6 455.7403       21.86117 0.000000       0.000000 57.07070 1.371038 ?        ?        ?              ?        0.13 
1 1 1 -10 17 20 o 52.31264 1.280959  382.9365       18.72202 43.41561      -1.2   421.3736       20.56891 197.2741       45.20620 54.87082 1.341711 36.94967 4.469760 17.92115       4.666791 0.12 
1 1 1 -10 17 21 f 25.01391 1.421602  87.91190       9.894156 37.74278      -161.9 97.74786       10.95491 44.37351       23.04818 26.37305 1.492845 17.29112 4.664399 9.081930       4.897469 0.05 
1 1 1 -10 17 22 o 24.94823 1.401106  87.50441       9.726868 33.70620      16.4   85.84401       10.66586 95.70838       23.70834 24.69146 1.553983 25.72408 3.380489 -1.032623      3.720560 0.05 
1 1 1 -10 17 23 o 36.15031 1.231387  183.3893       12.41890 4.556141      -22.5  186.9138       14.07359 170.9894       26.39776 36.47493 1.383528 34.58979 2.754275 1.885132       3.082236 0.01 
1 1 1 -10 17 24 o 47.06037 1.360239  311.2830       17.86592 27.09587      -111.9 350.0378       22.11975 238.5564       30.30147 49.85127 1.590190 40.82506 2.671272 9.026211       3.108762 0.11 
1 1 1 -10 17 25 o 41.98023 1.503278  248.5246       17.60326 19.79145      115.7  252.0492       21.32386 240.9834       31.19079 42.18753 1.813369 40.89201 2.746010 1.295525       3.290726 0.08 
1 1 1 -10 17 26 o 9.572531 2.988436  13.33377       8.862986 33.45046      -135.5 19.26908       9.659581 -18.26457      22.28788 11.30523 3.006399 8.279233 3.872137 3.025997       4.902232 0.03 
1 1 1 -10 17 27 o 30.16298 1.390492  128.8929       11.68648 19.84190      26.7   141.8331       13.11611 79.05194       25.74112 31.61193 1.489245 22.26974 4.292779 9.342180       4.543766 0.06 
1 1 1 -10 17 28 o 11.28290 2.406479  19.27854       7.354440 20.04924      107.7  23.67015       7.845160 -12.56767      21.12607 12.56089 2.320953 8.218810 3.819052 4.342081       4.469003 0.03 
1 1 1 -10 17 29 o 6.715456 2.596171  4.872909       6.920157 14.21254      -106.4 7.304231       7.109580 -38.93919      30.18003 7.420901 2.677907 8.257351 4.026507 -0.8364501     4.835695 0.01 
1 1 1 -10 17 30 o 6.853828 2.651629  5.359148       7.222918 9.732555      -16.0  3.222403       7.853483 17.08517       18.39761 6.524884 2.682247 10.71519 4.207071 -4.190303      4.989378 0.01 
1 1 1 -10 17 31 f 12.25432 3.330609  25.59393       11.69900 2.687622      165.0  27.94356       13.10683 16.38540       25.94740 12.66359 3.558078 10.89417 4.695102 1.769416       5.891002 0.00 
1 1 1 -10 18 1  o 167.5379 1.787307  3924.639       83.66099 67.45473      -9.4   4042.307       136.5485 3853.924       105.8559 169.9088 2.876473 165.9743 2.282777 3.934525       3.672216 0.39 
1 1 1 -10 18 2  o 22.75720 1.468282  72.69196       9.285709 44.91291      165.1  51.11348       16.42305 82.83186       11.25797 18.83625 3.237323 24.28366 1.669498 -5.447409      3.642455 0.04 
1 1 1 -10 18 3  o 165.9368 1.774193  3850.029       82.25352 94.85576      111.6  3921.780       133.4811 3806.104       104.4389 167.3543 2.854776 164.9398 2.266345 2.414444       3.645006 0.53 
1 1 1 -10 18 4  o 51.00883 1.285596  363.8818       18.30689 61.72266      -21.7  340.3121       43.04973 369.0850       20.22691 49.18462 3.149330 51.36660 1.410747 -2.181988      3.450868 0.13 
1 1 1 -10 18 5  o 63.56575 1.471794  564.8261       26.13852 135.3336      -64.5  495.3814       49.86274 591.1403       30.69381 59.39136 3.014845 65.00075 1.691573 -5.609390      3.456980 0.33 
1 1 1 -10 18 6  o 74.57312 1.199594  777.2188       24.99351 41.02447      162.0  951.8544       46.88577 707.8932       29.54072 82.49176 2.034322 71.16096 1.485828 11.33080       2.519157 0.13 
1 1 1 -10 18 7  o 141.2696 1.772392  2790.800       69.95508 66.94498      -94.5  3156.767       159.4487 2703.565       77.84737 149.9182 3.809848 139.0241 2.004209 10.89412       4.304857 0.38 
1 1 1 -10 18 8  o 122.4664 1.469271  2096.725       50.27240 98.37174      54.0   2430.509       92.14280 1955.256       59.98730 131.7602 2.503032 118.2393 1.815878 13.52088       3.092343 0.46 
1 1 1 -10 18 9  o 57.12591 2.343558  457.5689       37.32472 42.09772      -179.2 0.000000       0.000000 457.5689       37.32472 ?        ?        57.12591 2.343558 ?              ?        0.11 
1 1 1 -10 18 10 o 59.53287 1.364243  495.4649       22.69129 47.22710      5.8    590.6108       39.07212 447.0429       27.87358 64.92688 2.156924 56.50742 1.767709 8.419460       2.788749 0.13 
1 1 1 -10 18 11 o 52.21923 1.215951  381.1626       17.74015 14.75102      7.5    402.3780       40.66469 376.1758       19.71515 53.51726 2.728655 51.85460 1.362003 1.662663       3.049690 0.04 
1 1 1 -10 18 12 o 67.36926 1.267923  634.4816       23.86523 66.01086      97.9   630.2076       51.28635 635.6629       26.96222 66.99683 2.745731 67.42524 1.431273 -0.4284058     3.096382 0.20 
1 1 1 -10 18 13 o 67.22682 1.872584  632.9108       35.13755 68.39990      -74.9  594.3049       49.96189 670.6937       49.42643 65.04708 2.755402 69.13250 2.563415 -4.085419      3.763421 0.21 
1 1 1 -10 18 14 o 72.06368 1.475125  726.3030       29.69998 28.33484      -110.0 0.000000       0.000000 726.3030       29.69998 ?        ?        72.06368 1.475125 ?              ?        0.09 
1 1 1 -10 18 15 o 79.22382 1.314082  877.6771       29.08633 28.66554      138.9  1092.742       62.93264 819.2575       32.79975 88.23758 2.555461 76.52767 1.534056 11.70991       2.980555 0.11 
1 1 1 -10 18 16 f 16.36131 1.520644  37.77437       6.871583 7.877612      -70.9  42.22884       8.711077 30.43650       11.18043 17.27101 1.833242 14.47117 2.866719 2.799844       3.402772 0.01 
1 1 1 -10 18 17 o 85.39370 1.403523  1020.190       33.48545 5.457698      -174.2 973.0023       60.98654 1040.556       40.06487 83.19933 2.626926 86.21580 1.663283 -3.016472      3.109221 0.02 
1 1 1 -10 18 18 o 77.67242 1.205452  843.8505       26.15940 28.46377      118.9  910.3663       33.38549 738.0637       42.10284 80.64948 1.481649 72.52053 2.080121 8.128952       2.553857 0.11 
1 1 1 -10 18 19 o 20.73931 1.479457  60.52296       8.516204 18.40620      -97.5  62.73550       9.430412 50.74259       19.82727 21.10297 1.611663 18.57257 3.943058 2.530399       4.259715 0.02 
1 1 1 -10 18 20 o 31.54284 1.294705  139.5117       11.38566 28.13925      -63.2  143.2055       12.84264 125.9469       24.61073 31.94411 1.442697 29.71398 3.005801 2.230129       3.334098 0.05 
1 1 1 -10 18 21 o 52.62973 1.655066  389.0080       24.30620 17.86454      124.8  389.0080       24.30620 0.000000       0.000000 52.62973 1.655066 ?        ?        ?              ?        0.06 
1 1 1 -10 18 22 o 30.31862 1.305028  129.1084       11.02864 31.80491      88.9   130.6109       12.27022 122.7906       25.16054 30.47632 1.445168 29.18942 3.134238 1.286898       3.451371 0.07 
1 1 1 -10 18 23 o 36.60680 1.234810  188.1840       12.61103 12.82936      177.1  190.9283       14.36730 178.9727       26.32226 36.84599 1.398179 35.35382 2.684947 1.492161       3.027184 0.04 
1 1 1 -10 18 24 o 24.77369 1.427953  86.61381       9.841728 24.86287      -66.0  92.59704       10.88346 59.77134       23.05210 25.59927 1.528661 19.73178 4.303025 5.867481       4.566490 0.06 
1 1 1 -10 18 25 o 28.63952 1.920914  116.9180       15.28149 12.62795      -24.5  142.0832       19.35241 75.23712       24.90598 31.48460 2.214134 22.08395 4.189844 9.400650       4.738901 0.04 
1 1 1 -10 18 26 o 30.27924 1.499208  130.0370       12.64343 32.30191      112.0  142.0992       14.41533 89.82001       26.32180 31.61028 1.637831 23.99722 4.071301 7.613058       4.388392 0.10 
1 1 1 -10 18 27 o 24.41243 1.492119  84.95457       10.12852 12.16095      -58.4  89.62616       11.16794 63.30457       24.04195 25.03820 1.604915 19.53753 4.497609 5.500675       4.775378 0.04 
1 1 1 -10 18 28 o 19.11129 1.728491  52.87351       9.129606 4.383324      100.6  64.39028       10.07619 0.7259024E-01  21.57505 21.10595 1.723759 9.354519 4.148779 11.75143       4.492629 0.01 
1 1 1 -10 18 29 o 9.103809 2.647381  12.90003       7.135515 10.78212      -102.1 7.805074       7.708951 43.37484       18.85366 7.623251 2.783067 15.70738 4.210599 -8.084133      5.047238 0.01 
1 1 1 -10 18 30 o 18.07027 2.626910  51.07671       12.87422 11.60896      125.7  56.67512       14.45918 29.65795       28.28191 18.89789 2.825121 12.55995 5.118020 6.337946       5.845976 0.03 
1 1 1 -10 18 31 o 11.77910 4.843054  26.86976       25.60995 9.322784      -31.3  0.000000       0.000000 26.86976       25.60995 ?        ?        11.77910 4.843054 ?              ?        0.02 
1 1 1 -10 19 1  f 57.48723 1.239364  461.8933       19.90587 36.16839      61.7   468.8278       30.70457 456.8657       26.14438 57.86634 1.901763 57.13930 1.639388 0.7270432      2.510836 0.08 
1 1 1 -10 19 2  o 69.94985 1.485148  684.0240       29.02467 54.46077      -170.8 0.000000       0.000000 684.0240       29.02467 ?        ?        69.94985 1.485148 ?              ?        0.15 
1 1 1 -10 19 3  o 89.09804 1.266442  1109.560       31.52567 9.031048      -52.9  1099.974       51.38274 1115.346       39.92313 88.67225 2.074047 89.31576 1.599874 -0.6435089     2.619402 0.03 
1 1 1 -10 19 4  o 47.69827 1.169033  317.9726       15.57903 44.40936      76.7   360.0090       28.47961 300.0225       18.61034 50.69007 2.014961 46.30444 1.440287 4.385639       2.476791 0.09 
1 1 1 -10 19 5  o 27.33697 1.360860  104.7221       10.36113 10.21248      138.2  138.2970       23.22718 96.38156       11.57675 31.31069 2.680949 26.20710 1.588552 5.103596       3.116246 0.01 
1 1 1 -10 19 6  o 26.04279 1.609073  95.19537       11.65059 37.29246      -138.5 0.000000       0.000000 95.19537       11.65059 ?        ?        26.04279 1.609073 ?              ?        0.04 
1 1 1 -10 19 7  o 149.9174 1.663292  3142.982       69.66766 33.35545      34.5   3266.498       116.7243 3074.632       86.82973 152.6978 2.736010 148.2324 2.096595 4.465439       3.446950 0.22 
1 1 1 -10 19 8  o 46.51076 1.388756  302.6956       18.02617 45.36547      -90.2  267.8124       31.09828 320.3470       22.12168 43.65369 2.561041 47.83254 1.657833 -4.178848      3.050794 0.10 
1 1 1 -10 19 9  o 156.4327 1.720708  3422.746       75.20480 54.29900      171.0  3385.113       122.3858 3445.578       95.32566 155.4082 2.818684 156.8955 2.174646 -1.487305      3.560066 0.37 
1 1 1 -10 19 10 o 134.3929 1.981090  2527.503       74.38602 49.99169      78.9   2580.032       132.9380 2503.560       89.75214 135.4838 3.514938 133.6999 2.402719 1.783936       4.257681 0.29 
1 1 1 -10 19 11 o 125.2378 2.310925  2196.595       80.85973 13.60709      -135.7 2369.963       123.4469 2066.317       107.0118 129.8503 3.405660 121.2934 3.160486 8.556923       4.646202 0.08 
1 1 1 -10 19 12 o 69.52260 1.484428  675.9619       28.83341 32.63513      -126.4 637.6555       52.79530 692.2435       34.41987 67.36803 2.811163 70.33936 1.751459 -2.971329      3.312136 0.10 
1 1 1 -10 19 13 o 28.13328 1.417456  110.9699       11.10553 21.66723      134.2  133.4321       28.73070 107.0242       12.04148 30.62013 3.416510 27.61584 1.567100 3.004288       3.758769 0.03 
1 1 1 -10 19 14 o 90.79927 1.377807  1153.056       34.95277 63.35013      108.8  1188.419       69.11071 1140.902       40.51649 91.99191 2.691859 90.30066 1.605943 1.691254       3.134511 0.26 
1 1 1 -10 19 15 o 42.68425 1.725137  255.4499       20.53082 17.98972      -66.9  0.000000       0.000000 255.4499       20.53082 ?        ?        42.68425 1.725137 ?              ?        0.04 
1 1 1 -10 19 16 o 76.34074 1.069748  814.8583       22.81647 32.74134      -40.8  816.1577       31.39911 813.4046       33.21188 76.37113 1.471558 76.23430 1.559309 0.1368332      2.144044 0.12 
1 1 1 -10 19 17 o 59.30459 1.650263  492.8772       27.31680 22.89499      107.9  0.000000       0.000000 492.8772       27.31680 ?        ?        59.30459 1.650263 ?              ?        0.07 
1 1 1 -10 19 18 o 23.98451 1.351527  80.76514       9.019986 31.40028      -50.2  87.30608       10.12349 55.57355       19.86728 24.92985 1.459838 19.48208 3.786435 5.447773       4.058105 0.04 
1 1 1 -10 19 19 o 35.73064 1.233120  178.8932       12.29152 12.66367      37.7   197.0939       14.24696 125.9053       24.30902 37.49410 1.362295 29.71693 2.967517 7.777172       3.265272 0.03 
1 1 1 -10 19 20 o 25.63564 1.376017  92.34040       9.819390 21.83116      83.9   85.75508       10.90310 120.6146       22.59212 24.67713 1.589870 29.07299 2.816597 -4.395866      3.234333 0.04 
1 1 1 -10 19 21 o 79.20006 1.247624  879.0455       27.60705 21.72092      66.8   935.4042       34.32384 775.7857       46.46024 81.64065 1.504799 74.10704 2.246533 7.533607       2.703948 0.13 
1 1 1 -10 19 22 o 53.86291 1.396069  407.6351       20.99139 17.69161      -117.0 407.6351       20.99139 0.000000       0.000000 53.86291 1.396069 ?        ?        ?              ?        0.08 
1 1 1 -10 19 23 o 30.14046 1.433517  128.0480       12.03696 14.55494      -154.3 136.1730       12.74267 60.72910       36.67905 31.07666 1.471808 19.52283 6.077055 11.55384       6.252744 0.04 
1 1 1 -10 19 24 o 32.85582 1.867181  153.4496       17.06940 11.39048      -65.9  153.4496       17.06940 0.000000       0.000000 32.85582 1.867181 ?        ?        ?              ?        0.04 
1 1 1 -10 19 25 o 22.17860 1.513518  69.87349       9.322279 36.71217      58.3   72.49091       10.17996 56.27449       23.20399 22.56367 1.625725 18.74666 4.489561 3.817007       4.774844 0.09 
1 1 1 -10 19 26 o 29.74202 1.373377  125.4638       11.38144 40.24814      144.9  133.8911       12.75476 92.52982       25.21443 30.68537 1.492224 24.30410 3.840746 6.381273       4.120445 0.15 
1 1 1 -10 19 27 o 25.71418 1.469087  94.47421       10.51042 28.97502      -62.4  113.3027       11.87478 26.37147       22.58397 28.14771 1.515571 12.88647 4.753687 15.26124       4.989439 0.10 
1 1 1 -10 19 28 o 8.741649 3.173507  10.70171       10.00388 5.040278      90.6   13.79574       11.69094 2.241580       19.33192 9.648571 3.439700 9.055880 3.975286 0.5926914      5.256847 0.01 
1 1 1 -10 19 29 o 15.06534 2.924886  36.33960       11.86716 17.09938      -171.1 36.48966       13.43609 35.80725       25.30636 14.83016 3.325068 13.56493 5.026976 1.265227       6.027153 0.04 
1 1 1 -10 19 30 o 8.778383 4.084796  -4.806765      24.30082 9.460529      -79.0  0.000000       0.000000 -4.806765      24.30082 ?        ?        8.778383 4.084796 ?              ?        0.01 
1 1 1 -10 20 1  o 41.02628 1.844992  235.9009       21.09380 37.60559      -51.4  258.5851       24.92039 178.5779       39.61480 42.93904 2.083483 35.41494 4.078050 7.524097       4.579453 0.06 
1 1 1 -10 20 2  o 58.96183 1.176468  485.9027       19.38037 29.53035      61.6   498.4057       33.28458 479.4895       23.83806 59.65286 1.999933 58.56329 1.456917 1.089577       2.474336 0.08 
1 1 1 -10 20 3  o 28.87337 1.361015  116.8006       10.94831 39.83203      84.9   91.79841       21.32691 125.7474       12.75766 25.40686 3.066404 29.95027 1.529679 -4.543415      3.426769 0.05 
1 1 1 -10 20 4  o 150.5278 1.856377  3169.561       78.07169 18.76634      17.8   3149.128       158.8550 3176.069       89.64513 149.6728 3.801883 150.6501 2.129837 -0.9773102     4.357811 0.13 
1 1 1 -10 20 5  o 137.6545 1.578917  2649.708       60.72404 52.76767      177.8  2650.351       98.86632 2649.318       76.94890 137.5571 2.572496 137.6025 2.001544 -0.4544067E-01 3.259435 0.32 
1 1 1 -10 20 6  o 174.4796 1.855542  4258.856       90.45369 66.30615      41.2   4324.521       147.9308 4219.645       114.3137 175.6133 3.015021 173.5983 2.356906 2.015060       3.826925 0.45 
1 1 1 -10 20 7  o 102.9521 1.486214  1482.061       42.74915 44.48524      -172.8 1534.269       91.85248 1467.625       48.29896 104.5291 3.148751 102.4354 1.687629 2.093735       3.572496 0.20 
1 1 1 -10 20 8  o 75.96807 1.321562  806.8379       28.04979 75.03097      -22.0  870.4504       63.16702 791.2134       31.30563 78.73796 2.876245 75.22088 1.489612 3.517082       3.239093 0.25 
1 1 1 -10 20 9  o 85.65033 1.368959  1025.719       32.75898 73.94154      70.9   969.3739       67.98994 1042.754       37.38458 83.07983 2.933733 86.34776 1.549639 -3.267929      3.317856 0.28 
1 1 1 -10 20 10 o 83.67216 1.585780  979.2623       37.07104 14.86600      -126.4 1004.895       67.72453 968.2967       44.29649 84.58904 2.869792 83.17869 1.906103 1.410355       3.445132 0.06 
1 1 1 -10 20 11 o 18.60417 1.951564  48.98040       9.993063 10.69730      165.4  54.21695       27.35417 48.17390       10.73505 19.21874 5.034986 18.42639 2.124048 0.7923431      5.464674 0.01 
1 1 1 -10 20 12 o 69.32369 1.814038  673.1085       35.10472 67.80593      -7.9   765.7977       57.36075 617.6035       44.38811 73.81869 2.786236 66.33537 2.398979 7.483322       3.676712 0.22 
1 1 1 -10 20 13 o 55.86557 1.278242  436.4455       19.95116 51.41461      -114.4 391.8745       43.09941 448.6012       22.50795 52.73649 2.936757 56.61314 1.424140 -3.876648      3.263850 0.14 
1 1 1 -10 20 14 o 112.7960 1.760122  1781.315       55.46859 71.84402      87.4   2016.664       103.2126 1685.736       65.77451 119.6992 3.088830 109.6684 2.146671 10.03079       3.761524 0.37 
1 1 1 -10 20 15 o 46.22322 1.121040  298.7781       14.47745 4.740075      -121.8 308.7894       22.73636 291.9509       18.77584 46.92550 1.737207 45.65127 1.474027 1.274227       2.278299 0.01 
1 1 1 -10 20 16 o 109.3626 1.236457  1673.104       37.77970 8.168468      -133.7 1654.702       51.95473 1693.753       55.03538 108.6904 1.710895 109.9513 1.791557 -1.260963      2.477264 0.05 
1 1 1 -10 20 17 o 33.67977 1.336862  159.0096       12.55460 56.00283      -55.7  197.1558       16.77797 110.4755       18.92508 37.48218 1.605874 27.92753 2.450263 9.554647       2.929611 0.11 
1 1 1 -10 20 18 o 34.01523 1.199466  162.1272       11.38130 33.86681      -26.0  162.6208       13.04857 160.5574       23.26978 34.05080 1.374416 33.67993 2.490541 0.3708687      2.844612 0.07 
1 1 1 -10 20 19 o 24.91635 1.662478  87.48750       11.50693 30.33646      108.9  92.02029       13.61582 76.15926       21.52497 25.51979 1.923826 22.88774 3.475200 2.632044       3.972169 0.05 
1 1 1 -10 20 20 o 50.14101 1.187886  352.2186       16.64097 47.65226      114.6  384.0353       19.80140 275.7188       30.70423 52.31672 1.355847 44.07807 2.503539 8.238651       2.847109 0.18 
1 1 1 -10 20 21 o 38.80806 1.236685  211.4409       13.39174 12.15908      -8.2   224.1669       15.52828 174.5044       26.45490 39.93350 1.393932 34.90428 2.734611 5.029224       3.069388 0.04 
1 1 1 -10 20 22 o 49.69170 1.209212  346.5719       16.78792 43.35842      -51.9  387.8561       20.06153 250.1176       30.66427 52.51605 1.368457 41.76840 2.641215 10.74765       2.974675 0.20 
1 1 1 -10 20 23 o 20.20034 1.739408  58.10568       9.721312 10.83405      75.9   58.18610       10.05327 56.94785       38.14516 20.20090 1.800089 18.76815 6.231623 1.432753       6.486405 0.02 
1 1 1 -10 20 24 o 20.52540 1.723337  60.14500       9.791463 11.77172      80.1   61.42914       10.14547 42.70134       37.39259 20.73318 1.768301 16.58467 6.116985 4.148512       6.367448 0.03 
1 1 1 -10 20 25 o 40.45695 1.447526  232.0931       16.33540 23.06425      -158.9 232.0931       16.33540 0.000000       0.000000 40.45695 1.447526 ?        ?        ?              ?        0.11 
1 1 1 -10 20 26 o 12.44571 2.329300  23.29001       7.801832 18.16643      -17.0  21.19504       8.435596 35.68154       20.51588 11.76025 2.633054 14.52911 4.548359 -2.768861      5.255525 0.03 
1 1 1 -10 20 27 o 29.26041 1.682402  123.5624       13.69576 17.26461      -170.6 135.2402       16.56769 98.36013       24.33898 30.44570 1.958096 24.70700 3.634418 5.738701       4.128333 0.07 
1 1 1 -10 20 28 o 9.907010 3.217261  15.67970       10.19020 16.13881      47.1   26.84621       11.97192 -13.68552      19.41429 12.72333 3.329811 7.489564 3.537290 5.233767       4.857989 0.02 
1 1 1 -10 20 29 o 7.861503 3.774097  -18.69043      24.02484 4.973849      153.2  0.000000       0.000000 -18.69043      24.02484 ?        ?        7.861503 3.774097 ?              ?        0.00 
1 1 1 -10 21 1  o 132.6233 1.546192  2459.598       57.29200 24.67168      33.4   2528.352       93.97498 2418.928       72.27728 134.3529 2.503540 131.4806 1.967565 2.872238       3.184184 0.13 
1 1 1 -10 21 2  o 8.687301 2.638103  10.61494       6.964956 47.96195      93.2   -16.32426      19.13232 14.73051       7.478081 7.892861 3.656111 10.07000 2.629855 -2.177137      4.503696 0.02 
1 1 1 -10 21 3  o 107.3421 1.796991  1611.891       53.89228 17.75275      49.1   1967.012       108.5758 1495.799       62.07939 118.3371 3.287170 103.3728 2.149465 14.96431       3.927554 0.08 
1 1 1 -10 21 4  o 164.5092 1.782893  3785.998       81.94572 56.70774      -85.2  4137.510       142.0047 3610.503       100.3377 171.7622 2.959132 160.5856 2.236385 11.17654       3.709162 0.37 
1 1 1 -10 21 5  o 23.30742 1.576397  76.32043       10.20488 73.82312      -118.2 48.82791       24.72546 81.96516       11.20363 18.26828 4.787415 24.14975 1.670786 -5.881470      5.070588 0.07 
1 1 1 -10 21 6  o 10.93305 2.699649  17.42074       8.196477 19.01632      72.8   5.195970       25.22525 18.86379       8.666756 11.57364 4.787304 11.37399 2.756457 0.1996536      5.524160 0.01 
1 1 1 -10 21 7  o 169.9901 1.834166  4043.510       87.11100 51.95575      -42.6  4432.755       153.3468 3858.055       105.8478 177.7103 3.088527 165.9696 2.282667 11.74074       3.840517 0.37 
1 1 1 -10 21 8  o 106.9206 1.396893  1598.634       41.72878 37.51821      93.0   1644.457       72.73962 1576.156       50.94564 108.3335 2.403241 106.1384 1.718002 2.195084       2.954166 0.18 
1 1 1 -10 21 9  o 129.8901 1.949488  2361.852       70.74689 26.00424      77.5   2631.594       135.2002 2260.143       83.02031 136.7295 3.542175 127.0034 2.339689 9.726112       4.245132 0.16 
1 1 1 -10 21 10 o 76.33936 1.535921  815.2399       32.75883 60.15397      -40.2  770.5720       59.15229 834.9999       39.34302 74.03577 2.865100 77.23692 1.823190 -3.201149      3.396000 0.21 
1 1 1 -10 21 11 o 30.80245 1.391351  132.9756       11.94290 34.16342      135.7  180.8123       32.82501 125.6770       12.82166 35.69860 3.329510 29.93217 1.538348 5.766438       3.667717 0.05 
1 1 1 -10 21 12 o 54.70997 1.269021  418.6044       19.39752 25.97202      -79.1  426.0585       44.26989 416.8332       21.57931 54.99055 2.891601 54.56824 1.416623 0.4223137      3.219965 0.07 
1 1 1 -10 21 13 o 53.04908 1.449201  394.0674       21.45903 25.97033      110.8  0.000000       0.000000 394.0674       21.45903 ?        ?        53.04908 1.449201 ?              ?        0.07 
1 1 1 -10 21 14 o 28.69675 1.465398  115.5528       11.71005 40.31856      48.8   125.7805       15.47386 101.8454       17.91378 29.90419 1.861291 26.82613 2.415971 3.078060       3.049807 0.06 
1 1 1 -10 21 15 o 80.99285 1.206877  917.6569       27.30992 21.99750      -108.1 977.4827       43.90421 879.8994       34.87901 83.50799 1.881773 79.27026 1.574864 4.237732       2.453827 0.10 
1 1 1 -10 21 16 o 71.54535 1.050388  715.9502       20.99625 15.70609      169.1  652.9363       27.29276 807.3134       32.86359 68.28812 1.430512 75.91794 1.549387 -7.629814      2.108783 0.07 
1 1 1 -10 21 17 o 55.51204 1.067517  431.1349       16.55667 43.52486      -46.4  472.5636       21.53741 371.2804       25.88754 58.09404 1.326939 51.41121 1.805081 6.682835       2.240331 0.15 
1 1 1 -10 21 18 o 25.43651 1.279241  90.85567       9.062008 27.53774      120.3  93.83295       10.08734 78.40340       20.62963 25.83764 1.402635 23.27396 3.262001 2.563677       3.550779 0.05 
1 1 1 -10 21 19 o 80.78358 1.229058  914.5229       27.73998 11.16595      52.7   1006.844       35.21669 763.5977       45.02759 84.70108 1.488157 73.53320 2.194171 11.16788       2.651225 0.07 
1 1 1 -10 21 20 o 25.56967 1.599540  92.30106       11.36973 23.61557      -98.5  112.4608       13.48807 42.80967       21.13351 28.21249 1.719351 16.77367 4.440513 11.43882       4.761756 0.05 
1 1 1 -10 21 21 o 33.18689 1.745854  155.7853       16.13077 15.75966      -78.1  158.8887       21.22732 151.5442       24.81533 33.36929 2.290762 32.42995 2.765168 0.9393425      3.590786 0.05 
1 1 1 -10 21 22 o 39.14576 1.194289  215.4780       13.04659 22.86775      -20.1  244.2803       15.16800 133.5708       25.57854 41.65627 1.304888 30.22235 3.071901 11.43391       3.337560 0.09 
1 1 1 -10 21 23 o 22.07246 1.430106  69.03023       8.771738 19.40946      86.7   73.40645       9.643596 48.05798       21.11115 22.74226 1.526572 17.42387 4.350275 5.318398       4.610348 0.05 
1 1 1 -10 21 24 f 18.23459 1.653604  47.62406       8.332889 26.40018      -161.7 49.09982       9.058008 39.49808       21.25508 18.48279 1.775931 15.56244 4.581323 2.920353       4.913497 0.06 
1 1 1 -10 21 25 o 6.269949 2.565799  2.567959       7.145098 5.420431      -55.9  2.567959       7.145098 0.000000       0.000000 6.269949 2.565799 ?        ?        ?              ?        0.00 
1 1 1 -10 21 26 o 13.25006 2.335824  26.51997       8.331201 31.28833      24.8   32.00856       8.716289 -31.51038      28.34189 14.64348 2.198289 8.311998 4.017562 6.331478       4.579659 0.06 
1 1 1 -10 21 27 o 19.66474 1.680716  56.31766       9.145636 16.07894      172.6  65.68862       10.34270 22.71911       19.58403 21.20628 1.761545 11.72910 4.407120 9.477185       4.746130 0.05 
1 1 1 -10 21 28 o 21.68551 5.150280  94.83669       30.73756 6.222126      35.6   0.000000       0.000000 94.83669       30.73756 ?        ?        21.68551 5.150280 ?              ?        0.02 
1 1 1 -10 21 29 o 7.103105 3.490291  -30.95656      24.02167 8.985265      93.4   0.000000       0.000000 -30.95656      24.02167 ?        ?        7.103105 3.490291 ?              ?        0.01 
1 1 1 -10 22 1  o 50.53483 1.307819  357.2935       18.44949 58.67954      -161.0 485.2599       44.01157 330.0126       20.32115 58.77098 2.687473 48.55383 1.499806 10.21716       3.077650 0.12 
1 1 1 -10 22 2  o 39.84709 1.298828  222.2313       14.44038 23.50454      -57.4  231.9093       28.19234 218.7891       16.81341 40.60434 2.497204 39.52250 1.525517 1.081844       2.926299 0.04 
1 1 1 -10 22 3  o 77.95472 1.268369  849.6215       27.62479 26.31397      25.4   851.1741       47.48883 848.8274       33.96232 77.93226 2.183190 77.90172 1.560413 0.3054047E-01  2.683506 0.09 
1 1 1 -10 22 4  o 46.95863 1.961568  309.2025       25.67865 42.83657      165.4  316.6618       32.57615 296.9615       41.73113 47.47180 2.464579 45.86156 3.278496 1.610245       4.101547 0.09 
1 1 1 -10 22 5  o 72.83418 1.271836  741.7062       25.88076 62.45661      99.9   786.9647       48.46788 723.6544       30.61006 74.91167 2.318552 71.92870 1.523180 2.982971       2.774123 0.20 
1 1 1 -10 22 6  o 77.32681 1.438798  836.2676       31.08426 51.31913      -42.1  891.4889       52.04720 805.6501       38.75513 79.72913 2.339049 75.87101 1.828279 3.858124       2.968797 0.18 
1 1 1 -10 22 7  o 113.6129 1.635301  1805.995       51.90820 26.78786      140.3  1888.749       81.24541 1748.914       67.47594 116.0643 2.505470 111.7377 2.161417 4.326645       3.308943 0.14 
1 1 1 -10 22 8  o 32.61495 1.444222  149.0812       13.12753 16.27241      -76.0  146.7620       33.08197 149.5146       14.30174 32.05804 3.765239 32.65265 1.572309 -0.5946045     4.080340 0.03 
1 1 1 -10 22 9  o 129.1527 1.679637  2334.528       60.60798 18.37646      -61.2  2459.719       128.9846 2299.054       68.65989 132.1148 3.497501 128.1314 1.917948 3.983414       3.988864 0.12 
1 1 1 -10 22 10 o 138.6735 1.757661  2692.308       68.09879 11.34945      -24.7  3242.705       160.4545 2571.387       75.20829 151.5823 3.788719 135.4821 1.986886 16.10020       4.278097 0.08 
1 1 1 -10 22 11 o 97.47882 1.651724  1330.216       44.98405 13.53375      59.9   0.000000       0.000000 1330.216       44.98405 ?        ?        97.47882 1.651724 ?              ?        0.07 
1 1 1 -10 22 12 o 72.26366 1.319314  730.5791       26.63660 47.96256      -146.5 774.9644       58.37920 718.9095       29.93408 74.17686 2.822096 71.66905 1.494939 2.507805       3.193598 0.18 
1 1 1 -10 22 13 f 60.08624 1.465910  505.3487       24.60896 34.90094      169.6  0.000000       0.000000 505.3487       24.60896 ?        ?        60.08624 1.465910 ?              ?        0.11 
1 1 1 -10 22 14 o 59.47675 1.130096  494.8310       18.77905 25.20787      -33.5  547.9258       30.20551 461.3785       23.97586 62.50633 1.731290 57.38283 1.496761 5.123497       2.288593 0.09 
1 1 1 -10 22 15 o 43.32286 2.155040  264.3052       26.00266 9.353052      -57.6  0.000000       0.000000 264.3052       26.00266 ?        ?        43.32286 2.155040 ?              ?        0.03 
1 1 1 -10 22 16 o 53.38047 1.020866  398.6516       15.22516 28.95696      74.2   461.7145       20.73097 324.8094       22.43286 57.42190 1.292204 48.09472 1.672005 9.327179       2.113147 0.10 
1 1 1 -10 22 17 o 30.00682 1.179646  126.2838       9.870419 48.21552      -172.3 137.6551       11.18019 86.10268       21.01625 31.31997 1.280364 24.42292 3.153504 6.897049       3.403516 0.10 
1 1 1 -10 22 18 o 5.067300 2.289754  -3.690417      6.911742 8.667178      70.0   -8.658670      7.543499 22.29941       17.25332 4.658000 2.201453 12.64238 4.190780 -7.984384      4.733818 0.00 
1 1 1 -10 22 19 o 44.04727 1.648288  273.4061       20.24865 7.426551      20.3   358.4544       30.22046 204.1181       27.27703 50.29424 2.155661 37.79538 2.598958 12.49886       3.376605 0.03 
1 1 1 -10 22 20 o 9.150179 2.909293  11.86150       8.363506 13.45745      -24.4  14.60363       9.450453 1.955569       17.96209 10.04229 3.077603 9.329712 3.960459 0.7125740      5.015663 0.01 
1 1 1 -10 22 21 o 17.83870 2.276638  46.06075       11.08844 21.89827      -17.4  47.03640       13.31207 43.84980       20.03942 17.89192 2.751003 16.80135 4.262891 1.090570       5.073486 0.04 
1 1 1 -10 22 22 o 34.39996 2.729974  172.3698       26.02276 16.17687      -144.6 0.000000       0.000000 172.3698       26.02276 ?        ?        34.39996 2.729974 ?              ?        0.06 
1 1 1 -10 22 23 o 24.35354 2.038158  85.56908       13.74083 13.56989      -149.7 106.5433       17.22254 48.83485       22.79239 27.08098 2.297937 17.24536 4.632530 9.835627       5.171155 0.04 
1 1 1 -10 22 24 o 24.63669 2.037991  88.16441       13.90261 11.47021      106.0  109.2933       17.83266 55.42068       22.19945 27.27412 2.363515 18.23017 4.407547 9.043945       5.001266 0.04 
1 1 1 -10 22 25 o 17.26360 2.433261  44.79707       11.41115 20.88720      13.6   56.56591       14.07379 22.21333       19.49585 19.29425 2.683306 11.94048 4.414595 7.353769       5.166118 0.05 
1 1 1 -10 22 26 o 28.97521 2.630908  127.9321       21.06626 8.436087      -137.8 127.9321       21.06626 0.000000       0.000000 28.97521 2.630908 ?        ?        ?              ?        0.04 
1 1 1 -10 22 28 o 8.601769 4.085778  -11.09547      26.61669 16.71448      -48.1  0.000000       0.000000 -11.09547      26.61669 ?        ?        8.601769 4.085778 ?              ?        0.02 
1 1 1 -10 23 1  o 110.8826 1.586862  1720.180       49.16016 73.67233      171.7  1883.939       109.7231 1679.051       54.98812 115.6739 3.398778 109.5253 1.796982 6.148659       3.844586 0.34 
1 1 1 -10 23 2  o 57.32349 1.264450  459.4834       20.25094 75.39550      36.9   453.5284       37.45056 461.9442       24.07413 56.83312 2.363715 57.44579 1.501253 -0.6126671     2.800162 0.19 
1 1 1 -10 23 3  o 30.32668 1.478167  128.9563       12.48674 25.15485      119.5  164.8726       29.93877 121.3929       13.73873 34.10318 3.178770 29.40528 1.679268 4.697905       3.595068 0.04 
1 1 1 -10 23 4  f 46.24722 1.330190  299.3611       17.16954 79.25497      -62.7  343.8508       36.97832 287.1336       19.38592 49.42812 2.687816 45.27729 1.534700 4.150829       3.095102 0.17 
1 1 1 -10 23 5  o 51.56639 1.581123  372.4159       22.75253 37.48760      90.0   397.0428       39.03242 359.7413       28.00194 53.12731 2.637894 50.64288 1.982892 2.484428       3.300052 0.09 
1 1 1 -10 23 6  o 65.01321 1.741133  592.0930       31.59754 31.65061      105.3  615.0362       45.44647 570.6243       43.96184 66.17101 2.462520 63.73215 2.473614 2.438862       3.490383 0.10 
1 1 1 -10 23 7  o 88.05907 1.422306  1084.820       34.99274 94.85302      -149.0 1248.193       79.94859 1046.106       38.91862 94.16597 3.042822 86.45578 1.611212 7.710190       3.443075 0.38 
1 1 1 -10 23 8  o 56.64722 1.523735  449.3808       24.09374 68.98172      31.8   405.8155       46.36813 465.4943       28.19966 53.61388 3.108839 57.63172 1.753383 -4.017838      3.569206 0.19 
1 1 1 -10 23 9  o 11.56766 2.943486  19.54691       9.534953 26.78627      -141.7 -8.712142      27.32696 23.46426       10.17439 10.55002 4.674593 12.66534 2.933070 -2.115323      5.518580 0.02 
1 1 1 -10 23 10 o 77.48678 1.526072  840.4521       33.03798 25.22596      -5.7   0.000000       0.000000 840.4521       33.03798 ?        ?        77.48678 1.526072 ?              ?        0.10 
1 1 1 -10 23 11 o 24.32530 1.596227  83.20950       10.78841 12.10634      -111.8 48.06765       29.05535 88.82922       11.61905 18.15170 5.359775 25.12978 1.664273 -6.978075      5.612218 0.02 
1 1 1 -10 23 12 o 30.31867 1.433536  128.9694       12.10871 31.86691      179.2  178.1387       31.51432 120.4532       13.11548 35.37844 3.223667 29.28118 1.609378 6.097261       3.603072 0.06 
1 1 1 -10 23 13 o 43.23642 1.489428  262.1325       17.96516 51.18699      -9.2   0.000000       0.000000 262.1325       17.96516 ?        ?        43.23642 1.489428 ?              ?        0.14 
1 1 1 -10 23 14 o 39.72186 1.143691  220.9835       12.67934 7.164464      155.8  227.4463       19.18247 215.9691       16.89681 40.23566 1.710308 39.22635 1.544778 1.009312       2.304668 0.02 
1 1 1 -10 23 15 f 42.30723 1.324740  250.9818       15.63942 8.957334      170.1  247.4324       19.74045 256.9651       25.63025 41.95765 1.687415 42.67828 2.156476 -0.7206268     2.738204 0.03 
1 1 1 -10 23 16 o 38.77409 1.014282  210.5808       10.97838 12.66058      61.8   232.7775       13.95394 174.5202       17.78562 40.74330 1.227228 35.18799 1.815241 5.555313       2.191161 0.04 
1 1 1 -10 23 17 o 36.03487 2.218645  184.1925       22.22853 28.37163      -166.9 184.1925       22.22853 0.000000       0.000000 36.03487 2.218645 ?        ?        ?              ?        0.09 
1 1 1 -10 23 18 o 35.27396 1.637794  175.5155       16.09671 18.91666      91.1   187.7828       22.14372 161.7701       23.43992 36.35226 2.190422 33.63926 2.512154 2.712994       3.332997 0.06 
1 1 1 -10 23 19 o 31.13926 1.737983  137.2728       15.06045 45.95360      -65.9  164.9234       20.37702 103.9849       22.35792 34.02457 2.154634 26.70303 3.051541 7.321545       3.735553 0.15 
1 1 1 -10 23 20 o 23.92842 1.945954  81.74800       12.89720 17.95721      -170.0 98.35058       16.45441 55.29808       20.76858 26.16277 2.273618 18.95103 4.045657 7.211735       4.640763 0.05 
1 1 1 -10 23 21 o 20.44196 2.176049  60.39670       12.23723 4.923685      162.6  85.84191       15.41219 16.99095       20.12960 24.36804 2.290637 11.72139 4.453730 12.64665       5.008265 0.01 
1 1 1 -10 23 22 o 50.53649 2.354134  370.1037       33.14759 10.84841      -154.6 370.1037       33.14759 0.000000       0.000000 50.53649 2.354134 ?        ?        ?              ?        0.07 
1 1 1 -10 23 23 o 17.54284 4.304773  51.05191       20.93834 11.85829      64.7   0.000000       0.000000 51.05191       20.93834 ?        ?        17.54284 4.304773 ?              ?        0.03 
1 1 1 -10 23 24 o 14.88073 2.612252  33.81013       10.46453 7.238017      11.9   38.88190       12.46851 21.72521       19.24672 15.82209 2.928416 11.84679 4.385147 3.975305       5.273057 0.02 
1 1 1 -10 23 25 o 12.52324 3.082276  25.25973       10.71044 5.303750      -30.9  41.97565       13.37952 -4.562992      17.87101 16.25190 3.058847 8.005946 3.643021 8.245957       4.756905 0.01 
1 1 1 -10 23 26 o 11.17319 4.609924  19.08383       23.31025 5.782854      -51.7  0.000000       0.000000 19.08383       23.31025 ?        ?        11.17319 4.609924 ?              ?        0.01 
1 1 1 -10 24 1  f 43.79000 1.333395  268.4764       16.29440 46.31270      104.4  274.0404       33.42821 266.7424       18.66154 44.08633 2.727281 43.63243 1.533214 0.4538918      3.128707 0.09 
1 1 1 -10 24 2  o 68.86319 1.384005  663.4078       26.62782 27.32609      -83.9  656.3708       59.06482 665.2029       29.83132 68.22989 3.106593 68.94379 1.548697 -0.7138977     3.471222 0.09 
1 1 1 -10 24 3  o 42.67361 1.361778  255.0088       16.21512 30.01381      -83.5  269.2435       34.93821 251.1009       18.30607 43.67049 2.879600 42.32973 1.550506 1.340755       3.270499 0.06 
1 1 1 -10 24 4  o 36.26995 1.536579  184.4377       15.53559 33.91983      11.7   237.0256       33.53747 170.0703       17.52982 40.94821 2.951262 34.80068 1.809141 6.147526       3.461638 0.06 
1 1 1 -10 24 5  o 15.66262 2.332474  35.16311       9.895968 26.57082      -19.7  18.16260       26.91353 37.82090       10.64144 13.46210 5.141482 16.24129 2.418825 -2.779184      5.682038 0.02 
1 1 1 -10 24 6  f 32.89873 1.535775  151.8203       14.07723 16.71104      161.7  155.0884       35.00512 151.1898       15.37529 32.89450 3.883675 32.81665 1.682560 0.7784653E-01  4.232486 0.03 
1 1 1 -10 24 7  o 117.4316 2.337091  1935.522       76.67811 23.58400      -117.2 2094.963       114.8175 1807.168       103.0180 121.8161 3.376851 113.1736 3.261448 8.642548       4.694695 0.14 
1 1 1 -10 24 8  o 50.78871 1.343748  361.1882       19.05084 21.62066      -103.4 463.1071       46.97161 341.1221       20.84203 57.27669 2.945150 49.34094 1.513686 7.935753       3.311368 0.06 
1 1 1 -10 24 9  o 38.81339 1.414323  211.1401       15.31137 50.18388      -87.1  183.1422       36.13065 217.2689       16.90433 35.79269 3.664703 39.36156 1.540118 -3.568863      3.975174 0.11 
1 1 1 -10 24 10 o 28.80131 1.540414  116.5065       12.35031 23.68413      99.7   123.3106       31.98668 115.3145       13.38854 29.19492 4.028771 28.63842 1.680686 0.5564938      4.365284 0.04 
1 1 1 -10 24 11 o 39.59964 1.330349  219.7695       14.69774 52.61658      -115.2 230.5032       34.62613 217.4105       16.23267 40.27489 3.101084 39.37133 1.478329 0.9035606      3.435430 0.13 
1 1 1 -10 24 12 o 51.45011 1.281630  370.6035       18.42297 17.57319      72.6   376.5968       40.59359 369.0488       20.67480 51.57062 2.828200 51.30679 1.443735 0.2638283      3.175387 0.06 
1 1 1 -10 24 13 o 31.79629 1.381295  141.9126       12.24155 51.64472      102.0  140.5936       26.51064 142.2701       13.80100 31.35507 3.065338 31.81576 1.557323 -0.4606876     3.438248 0.11 
1 1 1 -10 24 14 o 22.23143 2.873237  71.18566       17.42941 30.26517      -80.7  0.000000       0.000000 71.18566       17.42941 ?        ?        22.23143 2.873237 ?              ?        0.05 
1 1 1 -10 24 15 o 5.797267 2.133929  3.757547       4.546780 17.61633      -45.8  -6.472816      6.009685 17.45263       6.953259 4.220452 1.985522 10.90721 2.351064 -6.686758      3.077304 0.01 
1 1 1 -10 24 16 o 33.53636 1.009077  157.6747       9.444016 31.07099      127.6  179.2160       11.63612 116.0981       16.16581 35.73501 1.167042 28.60318 2.036205 7.131830       2.346938 0.10 
1 1 1 -10 24 17 o 7.305149 2.639759  6.408480       6.911394 25.77741      -72.4  6.991485       7.746006 4.132010       15.30638 7.672379 2.791455 9.017100 3.729421 -1.344722      4.658412 0.02 
1 1 1 -10 24 18 o 21.35414 2.350229  65.71346       13.79021 5.539730      161.0  65.71346       13.79021 0.000000       0.000000 21.35414 2.350229 ?        ?        ?              ?        0.01 
1 1 1 -10 24 19 o 40.60455 1.688797  233.5746       19.11675 16.16299      -86.6  341.0760       28.44493 145.0246       25.81617 48.90752 2.086495 31.49671 2.968717 17.41081       3.628601 0.08 
1 1 1 -10 24 20 o 36.42286 1.716765  188.6211       17.42095 3.783926      19.0   249.4094       24.73964 128.8318       24.53551 41.70343 2.130356 29.53226 3.015930 12.17117       3.692458 0.02 
1 1 1 -10 24 21 o 22.92791 2.056844  76.02719       13.03594 21.24521      -127.7 97.49120       16.24913 37.26459       21.83640 25.89388 2.268969 15.10495 4.686864 10.78893       5.207199 0.06 
1 1 1 -10 24 22 o 16.84010 2.463303  42.32377       11.24696 13.63341      61.0   56.08848       13.60769 12.64923       19.97988 19.37300 2.577997 10.71776 4.325613 8.655233       5.035573 0.03 
1 1 1 -10 24 23 o 36.74401 1.815629  195.3347       18.58136 6.792648      167.2  313.9580       27.73915 98.78296       25.02583 46.29058 2.150693 24.73708 3.737448 21.55350       4.312076 0.04 
1 1 1 -10 24 24 o 6.933931 3.281358  -14.07384      16.86201 17.12049      -37.9  0.000000       0.000000 -14.07384      16.86201 ?        ?        6.933931 3.281358 ?              ?        0.01 
1 1 1 -10 24 25 f 6.198872 3.001003  -19.88844      15.97379 9.894531      -134.0 0.000000       0.000000 -19.88844      15.97379 ?        ?        6.198872 3.001003 ?              ?        0.01 
1 1 1 -10 24 26 o 11.45111 4.781177  23.58504       25.49822 8.344222      155.7  0.000000       0.000000 23.58504       25.49822 ?        ?        11.45111 4.781177 ?              ?        0.02 
1 1 1 -10 25 1  o 72.92422 1.327765  744.1303       27.05228 24.85185      22.4   804.2887       51.20417 720.8370       31.86203 75.62914 2.426430 71.74789 1.589474 3.881241       2.900688 0.10 
1 1 1 -10 25 2  o 53.96372 1.334573  407.4892       20.12125 50.59302      -101.5 427.0201       40.89856 401.2523       23.11175 55.04002 2.667557 53.51143 1.547504 1.528591       3.083931 0.15 
1 1 1 -10 25 3  o 50.14051 1.472766  352.2332       20.60926 36.55431      56.7   338.7221       39.79206 357.1861       24.09237 48.95695 2.922486 50.46642 1.711177 -1.509464      3.386599 0.10 
1 1 1 -10 25 4  o 94.02694 1.493672  1237.747       39.23903 21.33613      -84.9  1247.811       83.21943 1234.870       44.49580 93.99762 3.173366 93.88799 1.696283 0.1096268      3.598281 0.11 
1 1 1 -10 25 5  o 126.8068 1.697237  2252.840       60.13065 53.27686      141.2  2574.302       135.7490 2174.370       67.06937 134.8187 3.607164 124.5263 1.927757 10.29241       4.089973 0.37 
1 1 1 -10 25 6  o 86.95218 1.441288  1058.512       35.01402 40.66296      44.9   1229.669       79.52634 1017.356       38.99721 93.31351 3.054507 85.21775 1.637920 8.095764       3.465948 0.21 
1 1 1 -10 25 7  o 96.81309 1.692187  1313.521       45.77129 54.61985      154.3  0.000000       0.000000 1313.521       45.77129 ?        ?        96.81309 1.692187 ?              ?        0.31 
1 1 1 -10 25 8  o 82.53944 1.407501  953.9511       32.45794 11.71911      -120.9 1132.464       73.32306 910.4449       36.19772 89.53290 2.935178 80.60650 1.607313 8.926399       3.346450 0.06 
1 1 1 -10 25 9  o 16.31129 3.737513  39.30565       16.66673 3.369011      65.3   60.42354       26.54975 25.57115       21.41122 20.11232 4.793112 13.78356 4.669853 6.328754       6.691894 0.00 
1 1 1 -10 25 10 o 30.68823 1.508415  132.3032       12.89350 35.38393      -72.9  138.8939       30.56438 130.8765       14.22077 31.05296 3.588882 30.50187 1.675160 0.5510845      3.960585 0.07 
1 1 1 -10 25 11 o 36.61065 1.328509  188.0164       13.56633 33.91747      103.1  190.4373       30.02110 187.3952       15.20766 36.54897 2.965406 36.53016 1.493194 0.1881027E-01  3.320130 0.09 
1 1 1 -10 25 12 o 41.30133 1.295854  239.2633       14.93459 33.59427      63.9   281.3018       32.09447 227.6447       16.87265 44.52647 2.591084 40.25657 1.502791 4.269894       2.995347 0.10 
1 1 1 -10 25 13 o 19.46536 1.718681  53.67319       9.251000 43.00800      -117.1 58.59021       19.19073 52.18470       10.55881 19.92713 3.578466 19.14336 2.003829 0.7837677      4.101311 0.07 
1 1 1 -10 25 14 o 13.94044 1.604969  27.67775       6.137118 30.23876      43.6   32.54131       8.214424 21.53328       9.232983 15.05870 2.001998 12.06284 2.794461 2.995858       3.437587 0.04 
1 1 1 -10 25 15 o 13.97553 1.404827  27.71287       5.410993 9.386765      31.0   39.89458       6.904112 8.316076       8.712013 16.78067 1.488020 8.246974 2.965869 8.533700       3.318220 0.01 
1 1 1 -10 25 16 o 27.68482 1.676473  108.4727       12.90652 12.32656      -162.2 118.2499       17.39461 96.49680       19.25145 28.78528 2.179070 25.83285 2.707531 2.952436       3.475496 0.04 
1 1 1 -10 25 17 o 15.36035 2.217460  34.24556       9.241119 4.971835      -23.4  38.11801       11.17083 25.84982       16.44833 16.12742 2.564997 13.12947 4.066715 2.997951       4.808054 0.01 
1 1 1 -10 25 18 o 24.55200 1.880392  86.07744       12.80055 28.58930      19.6   117.0085       16.67318 41.67454       19.97682 28.57401 2.103249 16.27857 4.320924 12.29544       4.805626 0.08 
1 1 1 -10 25 19 o 35.33793 1.699917  177.7065       16.73416 44.09855      -170.1 223.4372       23.44646 130.2245       23.89116 39.43052 2.136283 29.69892 2.916883 9.731607       3.615510 0.20 
1 1 1 -10 25 20 o 35.57996 2.257648  183.7533       22.32682 21.25954      102.6  183.7533       22.32682 0.000000       0.000000 35.57996 2.257648 ?        ?        ?              ?        0.10 
1 1 1 -10 25 21 o 9.941657 2.919515  15.17406       8.640742 22.93153      12.9   16.56873       9.877748 10.62840       17.83284 10.36296 3.140581 10.08044 4.080057 0.2825251      5.148797 0.03 
1 1 1 -10 25 22 o 20.89665 2.183073  64.60769       12.55766 7.707959      -120.2 86.43393       15.60028 24.43332       21.16495 24.09836 2.346733 12.34287 4.592886 11.75549       5.157690 0.03 
1 1 1 -10 25 23 o 6.065323 2.633657  0.5501769E-01  8.287519 7.943145      65.1   -1.654199      9.620786 4.971731       16.31734 6.222438 2.764465 8.763824 3.749158 -2.541385      4.658159 0.01 
1 1 1 -10 25 24 o 10.10618 3.159674  16.73227       9.903976 15.17832      -95.6  25.55205       12.60775 2.518851       16.00508 12.21633 3.509008 8.242606 3.617724 3.973728       5.039947 0.03 
1 1 1 -10 25 25 o 9.426995 4.232187  5.723431       23.17935 7.251466      -161.9 0.000000       0.000000 5.723431       23.17935 ?        ?        9.426995 4.232187 ?              ?        0.01 
1 1 1 -10 25 26 o 11.52353 4.795068  27.61455       25.51957 3.102934      53.7   0.000000       0.000000 27.61455       25.51957 ?        ?        11.52353 4.795068 ?              ?        0.01 
1 1 1 -10 26 1  o 45.05104 1.474501  284.6083       18.53427 14.94812      -20.7  254.1399       36.28380 295.3653       21.55921 42.28808 3.092408 45.86897 1.685163 -3.580891      3.521755 0.04 
1 1 1 -10 26 2  o 61.73696 1.335123  533.6415       23.02912 16.35168      102.1  546.0416       45.00953 529.2443       26.80317 62.20323 2.595590 61.43683 1.562785 0.7663994      3.029750 0.06 
1 1 1 -10 26 3  o 5.253219 2.408814  -5.735468      8.010646 22.33942      -46.0  -15.80331      26.52948 -4.725439      8.402866 9.722301 4.429698 5.562108 2.517912 4.160193       5.095303 0.01 
1 1 1 -10 26 4  o 63.95609 1.388250  572.8420       24.80621 9.494262      27.4   623.9055       55.53404 560.1138       27.72600 66.37511 3.002404 63.21949 1.569731 3.155617       3.387991 0.04 
1 1 1 -10 26 5  o 13.35836 2.969982  26.19877       10.79760 47.09929      -162.4 0.000000       0.000000 26.19877       10.79760 ?        ?        13.35836 2.969982 ?              ?        0.04 
1 1 1 -10 26 6  o 27.52567 1.714897  106.6898       13.12272 18.76734      49.4   108.4530       31.21056 106.3111       14.46329 27.22006 4.242173 27.45214 1.897406 -0.2320862     4.647169 0.03 
1 1 1 -10 26 7  o 42.58345 1.384221  254.3180       16.44673 26.56382      143.1  276.9094       36.28142 248.4750       18.45142 44.13503 2.959425 42.06669 1.572701 2.068344       3.351355 0.08 
1 1 1 -10 26 8  o 33.29338 1.475025  155.6998       13.68638 38.50972      -42.3  143.6109       28.97292 159.1722       15.52814 31.61112 3.330501 33.63930 1.657299 -2.028181      3.720064 0.09 
1 1 1 -10 26 9  o 27.08827 1.882175  103.6456       14.15607 18.97805      -156.7 123.9599       26.78944 95.77589       16.67414 29.32092 3.329068 25.95747 2.323720 3.363447       4.059848 0.04 
1 1 1 -10 26 10 o 50.22860 1.840208  355.2970       25.78066 31.68297      107.1  376.0239       38.71577 338.7843       34.55645 51.43856 2.703433 48.86755 2.539748 2.571011       3.709295 0.13 
1 1 1 -10 26 11 o 19.29869 2.231856  53.29383       11.81234 13.75310      -13.3  39.28294       20.50511 60.25275       14.45108 16.14616 4.418086 20.45796 2.585965 -4.311808      5.119248 0.02 
1 1 1 -10 26 12 o 37.55386 1.262094  198.0416       13.22330 15.32040      -177.5 233.3678       27.89104 187.7988       15.01848 40.48046 2.477960 36.53369 1.474398 3.946774       2.883425 0.05 
1 1 1 -10 26 13 o 24.34004 1.865768  84.07133       12.59117 36.14030      34.2   114.2013       19.49646 62.51321       16.49158 28.23326 2.497360 20.70806 2.932373 7.525204       3.851703 0.09 
1 1 1 -10 26 14 o 12.31819 2.078947  22.06451       6.900455 16.38239      -168.0 40.54336       11.90333 12.71119       8.468643 16.65330 2.646802 9.409574 2.918614 7.243728       3.940034 0.02 
1 1 1 -10 26 15 o 32.30118 1.545687  147.3953       13.90877 26.20902      -143.9 0.000000       0.000000 147.3953       13.90877 ?        ?        32.30118 1.545687 ?              ?        0.10 
1 1 1 -10 26 16 o 16.28399 2.005890  38.23274       8.933313 35.75594      7.6    38.76731       10.50317 36.83458       16.98612 16.30009 2.376192 15.43450 3.929393 0.8655958      4.591995 0.07 
1 1 1 -10 26 17 o 15.87354 3.996878  39.46811       17.71207 21.40104      137.5  0.000000       0.000000 39.46811       17.71207 ?        ?        15.87354 3.996878 ?              ?        0.04 
1 1 1 -10 26 18 o 19.60554 1.956495  55.47874       10.57393 12.18082      -172.7 60.13708       13.15730 46.98306       17.76848 20.27435 2.367285 17.30197 3.781561 2.972383       4.461417 0.03 
1 1 1 -10 26 19 o 6.261307 2.554942  2.584502       7.059833 5.763357      47.9   1.725241       7.854219 6.199317       16.10956 6.344011 2.651542 9.212045 3.819488 -2.868033      4.649641 0.00 
1 1 1 -10 26 20 o 8.495038 2.819817  10.52712       7.810638 2.695128      15.6   6.953290       8.810968 23.63977       16.87726 7.719893 2.943412 12.16709 4.145714 -4.447199      5.084351 0.00 
1 1 1 -10 26 21 o 16.47848 2.700375  41.72072       12.00208 3.638668      -113.1 50.28292       13.06842 -4.415273      30.33543 18.14484 2.656545 10.22338 4.687724 7.921464       5.388134 0.01 
1 1 1 -10 26 22 o 24.48551 2.352062  90.30553       15.89279 3.750648      113.3  123.9790       19.28956 19.13539       28.04317 28.64657 2.433120 11.76747 4.969754 16.87910       5.533401 0.02 
1 1 1 -10 26 23 o 8.703642 3.104955  11.47787       9.527778 3.502042      -167.2 17.72602       12.13703 1.444107       15.38043 10.32741 3.515701 7.969872 3.520315 2.357539       4.975216 0.01 
1 1 1 -10 26 24 o 8.265551 3.889425  -8.190789      23.08374 10.40846      -164.4 0.000000       0.000000 -8.190789      23.08374 ?        ?        8.265551 3.889425 ?              ?        0.01 
1 1 1 -10 26 25 o 7.629418 3.700343  -19.59373      24.57444 8.079421      75.0   0.000000       0.000000 -19.59373      24.57444 ?        ?        7.629418 3.700343 ?              ?        0.01 
1 1 1 -10 27 1  o 55.99744 2.170194  442.4403       33.88868 20.07082      -98.3  459.8584       42.23875 410.9717       56.77404 56.94918 2.662050 53.40535 3.830436 3.543831       4.664627 0.08 
1 1 1 -10 27 2  o 58.48835 1.325482  479.3961       21.65977 24.06528      76.7   576.8233       44.60207 449.3293       24.77757 63.85054 2.505089 56.56718 1.569290 7.283367       2.956035 0.11 
1 1 1 -10 27 3  o 37.73758 1.473414  200.0279       15.50509 28.94074      -129.9 222.2914       37.17692 195.3399       17.05960 39.33737 3.416500 37.26743 1.642467 2.069935       3.790801 0.08 
1 1 1 -10 27 4  o 23.96500 1.977093  81.34805       13.12013 12.12083      143.7  0.000000       0.000000 81.34805       13.12013 ?        ?        23.96500 1.977093 ?              ?        0.02 
1 1 1 -10 27 5  o 10.51480 3.096598  15.99811       9.709101 37.20603      19.3   9.985926       25.25583 17.04071       10.51731 11.95617 4.849605 10.85831 3.229365 1.097855       5.826445 0.03 
1 1 1 -10 27 6  o 34.53342 1.505876  167.6758       14.49420 27.24584      -67.6  184.9946       31.94282 163.1854       16.26503 35.87916 3.220780 34.03405 1.716066 1.845104       3.649425 0.08 
1 1 1 -10 27 7  o 72.73682 1.364499  742.0727       27.72927 31.38986      -7.3   752.8116       56.27249 738.6288       31.86683 72.75261 2.773529 72.51974 1.572794 0.2328720      3.188439 0.19 
1 1 1 -10 27 8  o 44.76359 1.554641  281.8383       19.41360 17.81274      117.9  312.8121       34.30867 267.2498       23.54569 46.87156 2.630447 43.50467 1.942052 3.366898       3.269682 0.07 
1 1 1 -10 27 9  o 48.00123 1.325746  323.5604       17.76263 10.98903      150.0  345.8503       36.33078 316.5586       20.36225 49.25011 2.650080 47.43571 1.538453 1.814407       3.064272 0.05 
1 1 1 -10 27 10 o 32.32980 1.649018  147.4872       14.84576 31.56510      -125.5 168.0363       26.80335 138.3934       17.83063 34.19490 2.830887 31.22725 2.055146 2.967649       3.498221 0.10 
1 1 1 -10 27 11 o 12.13313 3.021605  21.95194       10.20379 12.01519      67.5   40.67704       17.83125 12.83465       12.44236 16.36611 3.945971 10.00116 3.550273 6.364948       5.308025 0.01 
1 1 1 -10 27 12 o 17.91162 2.009844  45.97804       9.884620 19.15776      -20.3  61.56937       16.39118 37.06767       12.39129 20.50339 2.945842 15.83315 2.908304 4.670238       4.139591 0.04 
1 1 1 -10 27 13 o 37.21187 1.751271  196.1131       18.15622 32.48555      146.3  0.000000       0.000000 196.1131       18.15622 ?        ?        37.21187 1.751271 ?              ?        0.14 
1 1 1 -10 27 14 o 21.60362 1.405933  66.02773       8.439885 22.65351      -86.7  68.65443       13.61616 64.38889       10.75521 21.81757 2.266767 21.24004 1.830228 0.5775299      2.913411 0.06 
1 1 1 -10 27 15 o 29.54001 1.632477  123.8736       13.42074 23.58649      -92.4  136.2012       18.02551 108.5395       20.10368 30.81998 2.106018 27.27833 2.672071 3.541655       3.402246 0.08 
1 1 1 -10 27 16 o 19.88688 1.871044  56.84669       10.27374 36.76670      63.4   67.31763       12.84483 38.25308       17.11660 21.55916 2.161613 15.56723 3.934310 5.991926       4.489028 0.10 
1 1 1 -10 27 17 o 21.34218 1.876516  65.63721       11.07546 6.809787      -168.4 90.50163       14.48271 30.61288       17.18879 24.99836 2.092801 13.82616 4.132427 11.17219       4.632145 0.02 
1 1 1 -10 27 18 f 14.99949 3.796242  36.41469       15.92019 15.77205      -64.1  0.000000       0.000000 36.41469       15.92019 ?        ?        14.99949 3.796242 ?              ?        0.04 
1 1 1 -10 27 19 o 6.328825 2.591710  2.766359       7.296536 31.05453      112.1  2.238192       8.281427 4.599121       15.42668 6.528041 2.725153 8.689841 3.678767 -2.161800      4.578186 0.03 
1 1 1 -10 27 20 o 7.273223 2.783414  6.223189       7.898116 7.604406      -13.2  8.280546       9.040822 -0.4071519     16.23009 8.004071 2.997115 8.132700 3.603073 -0.1286287     4.686665 0.01 
1 1 1 -10 27 21 o 5.624175 2.476724  -0.8944349     7.559020 24.11265      -79.2  -0.6239055     8.716267 -1.715147      15.18164 6.066138 2.665872 7.649045 3.430245 -1.582907      4.344359 0.02 
1 1 1 -10 27 22 o 14.27716 2.729589  32.58897       10.49133 7.166546      106.2  51.21869       14.11141 9.565795       15.68736 17.81515 2.937395 9.070583 3.765693 8.744564       4.775849 0.02 
1 1 1 -10 27 24 o 8.608210 3.986027  0.1258315      22.71020 2.192616      69.8   0.000000       0.000000 0.1258315      22.71020 ?        ?        8.608210 3.986027 ?              ?        0.00 
1 1 1 -10 28 1  o 61.28649 1.389718  527.2433       23.79591 9.324424      74.8   592.7771       53.25682 510.8965       26.59870 64.36865 2.969351 60.26585 1.581079 4.102802       3.364053 0.05 
1 1 1 -10 28 2  o 17.72641 2.288501  45.17503       11.06978 17.06405      4.1    0.000000       0.000000 45.17503       11.06978 ?        ?        17.72641 2.288501 ?              ?        0.03 
1 1 1 -10 28 3  o 17.42779 4.424223  46.17805       21.57672 24.16516      -96.8  40.65794       26.96078 56.01208       35.98521 16.50401 5.220572 19.10608 6.029757 -2.602070      7.975735 0.04 
1 1 1 -10 28 4  o 27.32176 1.961166  105.8394       14.87083 20.70986      99.3   74.49818       26.92935 119.5898       17.83713 22.16686 4.502048 28.99347 2.218842 -6.826605      5.019133 0.05 
1 1 1 -10 28 5  o 16.16809 2.336446  37.77752       10.24847 8.382466      66.6   42.14752       23.87886 36.79081       11.34665 16.64530 4.843683 15.87839 2.651112 0.7669086      5.521744 0.01 
1 1 1 -10 28 6  o 14.29358 2.569761  29.90677       9.885060 5.595584      -13.2  21.23609       21.72326 32.17102       11.10097 12.87929 4.676342 14.78657 2.789344 -1.907273      5.445054 0.01 
1 1 1 -10 28 7  o 29.67422 1.822716  124.6750       15.03863 4.195192      76.8   108.2238       25.92844 133.0149       18.46109 27.14638 3.500005 30.56941 2.175742 -3.423029      4.121152 0.01 
1 1 1 -10 28 8  o 16.52664 2.361820  39.56331       10.59564 13.68196      164.1  35.34892       19.59008 41.30598       12.59725 15.24353 4.372641 16.78484 2.783739 -1.541313      5.183550 0.02 
1 1 1 -10 28 9  o 5.683536 2.533083  -2.984960      8.143517 25.85282      152.9  -31.43399      18.04511 4.290724       9.125627 6.386586 3.114101 7.390097 2.943516 -1.003511      4.285080 0.01 
1 1 1 -10 28 10 o 17.17096 1.964568  42.29095       9.255350 24.08508      -19.5  52.46001       19.35076 39.27459       10.53900 18.57402 3.855259 16.44293 2.361776 2.131086       4.521173 0.05 
1 1 1 -10 28 11 o 47.32714 1.482462  315.9897       19.57802 11.53893      147.8  413.4544       34.98570 271.5528       23.62320 53.76397 2.334666 43.71620 1.938953 10.04778       3.034832 0.07 
1 1 1 -10 28 12 f 19.83234 1.789566  56.16927       9.809339 13.52609      39.2   0.000000       0.000000 56.16927       9.809339 ?        ?        19.83234 1.789566 ?              ?        0.03 
1 1 1 -10 28 13 o 33.70103 1.536956  160.8786       14.43347 26.94834      -86.0  192.1178       21.29032 134.3106       19.63413 36.62627 2.089218 30.51315 2.320507 6.113123       3.122433 0.11 
1 1 1 -10 28 14 o 9.785429 2.142977  14.24137       5.696180 17.75302      14.4   17.93036       7.513074 9.254060       8.735692 10.92302 2.514033 8.391044 2.975193 2.531974       3.895142 0.02 
1 1 1 -10 28 15 f 18.75504 1.926916  50.85362       9.953511 22.33371      100.2  67.83326       12.50278 21.46845       16.44774 21.62567 2.095545 11.95623 4.092177 9.669439       4.597524 0.06 
1 1 1 -10 28 16 o 12.24628 2.348002  22.50658       7.741426 9.613845      -144.0 18.11369       8.959948 35.44276       15.37566 10.83945 2.901345 14.86761 3.712908 -4.028160      4.712058 0.02 
1 1 1 -10 28 17 o 19.63273 1.948699  56.23382       10.54805 8.611185      117.7  84.31414       13.98774 19.21458       16.06055 23.99410 2.107971 11.25515 4.029430 12.73895       4.547510 0.03 
1 1 1 -10 28 18 o 19.91951 2.012458  58.35957       11.04652 8.978192      -64.5  87.40789       14.69673 20.63796       16.74771 24.30963 2.187234 11.43000 4.111965 12.87963       4.657494 0.03 
1 1 1 -10 28 19 o 7.718530 2.792937  8.169760       7.740091 8.798914      -146.5 14.27516       9.119445 -7.558650      14.63706 9.537788 3.038546 6.940518 3.208969 2.597270       4.419303 0.01 
1 1 1 -10 28 20 o 6.151038 2.947828  -15.40532      14.51523 1.729278      -176.6 0.000000       0.000000 -15.40532      14.51523 ?        ?        6.151038 2.947828 ?              ?        0.00 
1 1 1 -10 28 21 o 25.95808 1.888854  100.2492       13.60504 6.784189      -13.4  149.7984       19.89079 56.68916       18.64996 31.32212 2.288749 17.82796 3.856560 13.49415       4.484577 0.03 
1 1 1 -10 28 22 o 11.47628 4.701873  26.04858       24.02954 8.566173      146.6  0.000000       0.000000 26.04858       24.02954 ?        ?        11.47628 4.701873 ?              ?        0.02 
1 1 1 -10 28 23 o 6.576956 3.241757  -28.41663      21.25623 2.105607      62.0   0.000000       0.000000 -28.41663      21.25623 ?        ?        6.576956 3.241757 ?              ?        0.00 
1 1 1 -10 29 1  o 24.15212 1.666491  82.62307       11.17631 12.93102      165.5  61.43570       28.20729 86.56873       12.17257 19.76966 5.079818 24.70218 1.775592 -4.932512      5.381197 0.03 
1 1 1 -10 29 2  o 20.73593 1.864144  61.23457       10.68460 2.976159      0.9    65.27423       26.90811 60.47841       11.64173 20.47653 4.789281 20.56473 2.053641 -0.8819199E-01 5.211012 0.01 
1 1 1 -10 29 3  o 26.47736 2.027435  99.84827       14.88388 11.83811      -149.1 82.32803       28.26561 106.5701       17.50776 23.15334 4.531827 27.28037 2.319004 -4.127026      5.090701 0.03 
1 1 1 -10 29 4  o 8.024307 3.634086  -8.376143      17.52646 13.83879      113.8  -7.969262      21.10827 -9.279329      31.44901 8.961039 4.029548 10.98358 4.930443 -2.022538      6.367615 0.01 
1 1 1 -10 29 5  o 7.242995 2.868282  4.327818       8.617333 10.22318      1.1    -8.481067      21.42700 6.799296       9.412046 8.978489 4.046668 8.017076 3.045613 0.9614124      5.064709 0.01 
1 1 1 -10 29 6  o 28.53576 2.135991  116.3017       16.90585 20.01122      -58.1  126.6144       26.75322 109.4461       21.81302 29.34372 3.321588 27.42856 2.889814 1.915165       4.402724 0.07 
1 1 1 -10 29 7  o 13.93060 2.527069  28.58812       9.473430 11.21066      -154.2 32.92357       20.04074 27.34058       10.75037 14.66791 4.479125 13.51825 2.931010 1.149658       5.352885 0.02 
1 1 1 -10 29 8  o 14.50377 2.342592  30.77117       9.169267 9.680070      31.8   58.30375       18.60918 21.94362       10.53717 19.66955 3.515301 12.06515 3.107171 7.604394       4.691679 0.02 
1 1 1 -10 29 9  o 29.61972 1.473565  124.0619       12.15613 18.22322      -124.9 163.1283       25.11183 112.1056       13.89234 33.52264 2.704130 28.07332 1.780385 5.449320       3.237606 0.06 
1 1 1 -10 29 10 o 10.56111 3.043848  16.70145       9.471515 20.40914      129.8  0.000000       0.000000 16.70145       9.471515 ?        ?        10.56111 3.043848 ?              ?        0.03 
1 1 1 -10 29 11 o 12.22992 2.255177  22.10298       7.421927 14.08064      4.9    22.95483       14.17355 21.78115       8.711839 12.26799 3.770720 12.03541 2.661553 0.2325745      4.615429 0.02 
1 1 1 -10 29 12 o 35.18270 1.243844  174.7855       12.20737 25.32976      -78.3  207.9685       23.41731 162.4031       14.30480 37.95131 2.218180 33.82330 1.517619 4.128006       2.687655 0.13 
1 1 1 -10 29 13 o 18.92160 1.486557  51.07835       7.795629 26.98696      50.6   62.00861       12.87761 44.75581       9.794127 20.59015 2.276513 17.54154 2.036211 3.048607       3.054287 0.07 
1 1 1 -10 29 14 o 38.00435 1.503629  205.7053       15.93407 12.86175      -174.4 313.9580       24.67336 128.2573       20.86960 46.70829 1.894635 29.44587 2.562244 17.26243       3.186650 0.08 
1 1 1 -10 29 15 o 25.51947 2.275093  95.94433       16.05123 28.05359      126.3  95.94433       16.05123 0.000000       0.000000 25.51947 2.275093 ?        ?        ?              ?        0.11 
1 1 1 -10 29 16 o 20.14607 1.880613  59.26651       10.46294 10.64992      -55.7  80.20824       13.74461 30.40800       16.13478 23.32343 2.132838 13.43104 4.001184 9.892386       4.534146 0.04 
1 1 1 -10 29 17 f 26.74719 1.742313  103.9273       12.94926 15.77426      -90.0  144.2030       18.32493 63.75626       18.30114 31.25260 2.111063 19.85344 3.422961 11.39916       4.021598 0.08 
1 1 1 -10 29 18 o 5.717857 2.403995  1.508373       6.514813 16.39529      -113.2 4.373259       7.392555 -8.452549      13.78449 6.646030 2.648597 6.589133 3.069580 0.5689764E-01  4.054305 0.01 
1 1 1 -10 29 19 o 20.66330 2.030469  64.01749       11.57092 17.55285      55.0   86.05199       15.72545 38.00320       17.08667 23.66421 2.412174 14.40304 4.068029 9.261171       4.729424 0.07 
1 1 1 -10 29 20 o 9.534291 2.973638  15.10446       8.777665 6.170293      -0.6   17.15120       10.76086 11.03478       15.17390 10.02840 3.309077 9.080243 3.730056 0.9481564      4.986312 0.01 
1 1 1 -10 29 21 o 10.46991 3.882458  20.07025       15.09922 10.75508      -154.1 0.000000       0.000000 20.07025       15.09922 ?        ?        10.46991 3.882458 ?              ?        0.02 
1 1 1 -10 29 22 o 9.954458 4.342665  16.75588       22.75610 2.783519      103.6  0.000000       0.000000 16.75588       22.75610 ?        ?        9.954458 4.342665 ?              ?        0.01 
1 1 1 -10 29 23 o 6.186740 3.120690  -53.39577      25.31006 3.789439      50.8   0.000000       0.000000 -53.39577      25.31006 ?        ?        6.186740 3.120690 ?              ?        0.00 
1 1 1 -10 30 1  o 32.27568 1.503736  147.3369       13.52267 13.11000      -91.1  234.7046       34.57788 131.5620       14.69285 40.00352 3.118399 30.43204 1.735273 9.571478       3.568696 0.05 
1 1 1 -10 30 2  o 30.68779 1.912120  134.2433       16.31279 11.86621      170.2  137.0606       30.75577 133.1404       19.24247 30.19789 3.724163 30.43366 2.279624 -0.2357655     4.366472 0.04 
1 1 1 -10 30 3  o 30.63713 1.565838  132.9379       13.35866 10.54247      154.8  162.1543       30.43684 125.9670       14.86712 33.08921 3.337900 29.75637 1.796653 3.332842       3.790717 0.04 
1 1 1 -10 30 4  o 15.54117 2.344485  35.32055       9.863448 25.88440      9.5    57.65445       23.02453 30.30067       10.91579 19.12962 4.399789 14.22901 2.845298 4.900603       5.239644 0.05 
1 1 1 -10 30 5  o 30.68583 1.686792  133.7517       14.40577 15.36727      -165.2 147.9651       28.12709 128.6975       16.77262 31.61089 3.230120 29.99355 2.013190 1.617340       3.806128 0.06 
1 1 1 -10 30 6  o 11.62095 4.114699  18.81599       16.70378 28.10919      -112.3 29.82983       19.68194 -9.542871      31.58226 13.91157 4.467274 10.75970 4.875063 3.151875       6.612320 0.04 
1 1 1 -10 30 7  o 14.43187 2.414251  30.74294       9.390975 12.83901      13.6   29.92531       18.78445 31.01538       10.84328 13.86587 4.353853 14.37711 2.800195 -0.5112410     5.176594 0.02 
1 1 1 -10 30 8  f 14.69612 2.267343  31.72793       9.010466 22.91075      102.2  73.60061       18.59942 18.88721       10.29980 22.16945 3.086422 11.14384 3.162149 11.02561       4.418731 0.05 
1 1 1 -10 30 9  f 9.114433 3.152389  11.49319       9.768776 4.372145      107.6  0.000000       0.000000 11.49319       9.768776 ?        ?        9.114433 3.152389 ?              ?        0.01 
1 1 1 -10 30 10 o 29.07766 1.428730  120.0390       11.57147 16.45562      -39.6  170.5380       22.80038 102.5196       13.42952 34.19695 2.401675 26.73565 1.808515 7.461300       3.006455 0.07 
1 1 1 -10 30 11 o 16.91225 1.789022  41.34340       8.325333 1.477441      117.1  60.02250       15.34477 33.55126       9.910848 19.97114 2.829198 14.99251 2.450645 4.978629       3.742996 0.00 
1 1 1 -10 30 12 o 26.60263 1.351920  100.6417       10.01521 14.50556      -39.5  147.7932       18.78549 81.91766       11.83789 31.86028 2.122491 23.83174 1.791005 8.028542       2.777169 0.06 
1 1 1 -10 30 13 o 7.661799 2.374930  8.688427       5.608459 16.89173      165.1  19.49824       8.239728 -0.6429811     7.655567 11.23074 2.666096 5.775425 2.519194 5.455311       3.668025 0.02 
1 1 1 -10 30 14 o 38.45621 1.465569  211.6345       15.71766 7.605492      137.5  314.7219       24.46952 139.2254       20.50782 46.55201 1.885279 30.54465 2.422947 16.00736       3.070008 0.05 
1 1 1 -10 30 15 o 15.38965 3.568679  39.22059       15.04552 6.426944      -38.0  0.000000       0.000000 39.22059       15.04552 ?        ?        15.38965 3.568679 ?              ?        0.02 
1 1 1 -10 30 16 o 9.467898 2.689811  14.15871       7.448111 7.873634      -40.3  20.47220       8.803250 -1.744608      13.97180 11.32045 2.799256 7.370766 3.299197 3.949682       4.326724 0.01 
1 1 1 -10 30 17 o 5.462637 2.424303  -1.265381      7.378959 5.695236      171.3  -1.265381      7.378959 0.000000       0.000000 5.462637 2.424303 ?        ?        ?              ?        0.01 
1 1 1 -10 30 18 o 9.283834 2.770528  14.02791       7.730669 11.61668      107.9  13.74234       9.146770 14.74199       14.46387 9.186844 3.051551 9.690105 3.751394 -0.5032616     4.835796 0.02 
1 1 1 -10 30 19 o 17.53086 2.343751  48.11766       11.19222 1.086619      23.0   92.79330       15.83219 3.487120       15.82420 24.40116 2.351392 8.066981 3.566629 16.33418       4.271989 0.00 
1 1 1 -10 30 20 o 10.48723 3.237878  19.58726       10.43668 8.300285      -5.8   43.06419       14.73833 -4.026282      14.78115 15.41095 3.502724 6.956878 3.219412 8.454076       4.757488 0.02 
1 1 1 -10 30 21 o 9.694386 4.272688  15.48210       22.54028 10.89793      -145.0 0.000000       0.000000 15.48210       22.54028 ?        ?        9.694386 4.272688 ?              ?        0.02 
1 1 1 -10 30 22 o 5.714436 2.875488  -43.98085      20.78866 14.01953      57.5   0.000000       0.000000 -43.98085      20.78866 ?        ?        5.714436 2.875488 ?              ?        0.01 
1 1 1 -10 31 1  o 13.81426 3.138631  29.32989       11.83737 7.054519      -50.7  48.48779       23.86384 23.07763       13.63279 17.10424 4.799379 12.21214 3.687115 4.892101       6.052177 0.01 
1 1 1 -10 31 2  o 24.04161 1.744370  82.71318       11.63721 7.254628      30.4   114.7933       27.24801 75.55630       12.87001 27.34561 3.658130 22.87360 2.035106 4.472015       4.186116 0.02 
1 1 1 -10 31 3  o 4.680637 2.222171  -9.167068      7.854186 18.50909      90.4   -29.67705      19.10475 -4.995583      8.615967 6.657425 3.236699 5.513120 2.516705 1.144305       4.100003 0.01 
1 1 1 -10 31 4  o 21.27558 1.902496  65.21468       11.18957 23.70298      -95.3  83.66483       24.01139 60.09642       12.64674 23.14861 3.847646 20.28661 2.270184 2.861992       4.467450 0.07 
1 1 1 -10 31 5  o 10.02558 2.964783  15.19159       8.884846 19.41571      -145.6 28.87497       19.74874 11.71918       9.948524 13.51462 4.483740 9.173610 3.180830 4.341009       5.497418 0.03 
1 1 1 -10 31 6  o 13.55027 2.620362  27.69555       9.561357 7.693079      -104.4 28.28296       19.11252 27.49947       11.04247 13.34626 4.410298 13.36202 3.028157 -0.1575375E-01 5.349810 0.02 
1 1 1 -10 31 7  o 15.38011 2.733318  35.77607       11.31485 15.72215      26.3   0.000000       0.000000 35.77607       11.31485 ?        ?        15.38011 2.733318 ?              ?        0.04 
1 1 1 -10 31 8  o 7.313546 3.228211  -1.748943      12.91286 7.465463      157.2  -14.27898      15.23652 30.19267       24.32698 6.645304 3.137071 13.70450 4.952470 -7.059200      5.862438 0.01 
1 1 1 -10 31 9  o 8.612748 2.955753  10.56244       8.582376 10.62218      80.7   29.82983       17.40692 4.374427       9.864751 13.45613 4.186098 7.435131 3.025304 6.020997       5.164870 0.01 
1 1 1 -10 31 10 o 10.64460 2.694357  17.54479       8.018935 12.04609      -3.1   17.32880       14.14356 17.64711       9.734785 10.72126 3.787169 10.61551 3.093695 0.1057549      4.890153 0.02 
1 1 1 -10 31 11 f 15.12088 1.922661  33.63070       7.939096 18.29241      -120.7 54.25515       13.83404 23.50269       9.694374 18.85695 2.703026 12.23303 2.883826 6.623919       3.952569 0.05 
1 1 1 -10 31 12 o 16.41338 2.002536  39.82166       8.993196 10.36482      145.7  47.85759       12.65329 31.61843       12.78432 17.68056 2.642461 13.96084 3.325328 3.719728       4.247400 0.03 
1 1 1 -10 31 13 o 16.98314 1.538572  41.77724       7.221273 9.376718      66.2   59.16312       11.45932 30.32558       9.300248 19.95870 2.085773 14.05644 2.457576 5.902259       3.223373 0.03 
1 1 1 -10 31 14 o 7.110863 2.454425  7.218215       5.920706 11.03422      -161.7 0.000000       0.000000 7.218215       5.920706 ?        ?        7.110863 2.454425 ?              ?        0.01 
1 1 1 -10 31 15 o 7.230750 3.199091  0.1044505      12.75193 24.57860      32.4   0.000000       0.000000 0.1044505      12.75193 ?        ?        7.230750 3.199091 ?              ?        0.03 
1 1 1 -10 31 16 o 5.040148 2.204805  -0.3434300     5.900746 12.42700      -96.9  3.351558       6.672668 -13.59907      12.63844 6.126085 2.489821 5.712111 2.740952 0.4139738      3.702975 0.01 
1 1 1 -10 31 17 o 5.893279 2.475362  2.207142       6.896960 10.64362      141.7  3.930204       8.082062 -2.410041      13.23002 6.585267 2.715469 6.885453 3.133674 -0.3001866     4.146527 0.01 
1 1 1 -10 31 18 o 5.048938 2.336544  -4.346049      7.786579 3.416253      144.1  0.7759193      9.476958 -14.98788      13.66025 6.329145 2.780668 5.781468 2.793158 0.5476766      3.941299 0.00 
1 1 1 -10 31 19 o 5.603832 2.617013  -5.585931      10.11928 10.23821      -13.4  -5.585931      10.11928 0.000000       0.000000 5.603832 2.617013 ?        ?        ?              ?        0.01 
1 1 1 -10 31 20 o 6.822935 3.330074  -18.83366      20.77695 8.692498      173.5  0.000000       0.000000 -18.83366      20.77695 ?        ?        6.822935 3.330074 ?              ?        0.01 
1 1 1 -10 31 21 o 9.801132 4.346109  20.16664       23.66617 5.239979      155.6  0.000000       0.000000 20.16664       23.66617 ?        ?        9.801132 4.346109 ?              ?        0.01 
1 1 1 -10 32 1  o 35.90725 1.632254  184.7076       16.33215 5.280087      140.2  224.0102       35.15236 173.8881       18.44367 38.11063 3.334966 34.67811 1.911012 3.432518       3.843691 0.03 
1 1 1 -10 32 2  o 19.99547 2.039688  58.44263       11.23538 11.32278      105.6  49.95827       24.98931 60.59225       12.57843 16.81380 4.972147 20.26366 2.260197 -3.449862      5.461752 0.03 
1 1 1 -10 32 3  o 17.52465 2.221865  45.41430       10.63455 15.98127      -105.3 32.06420       22.52949 49.24161       12.06301 13.81737 4.786932 18.15948 2.439245 -4.342110      5.372582 0.04 
1 1 1 -10 32 4  o 21.16024 1.982079  65.30939       11.58158 6.120355      -108.4 109.4842       24.81423 53.00633       13.09543 26.44349 3.440173 18.77928 2.562709 7.664211       4.289787 0.02 
1 1 1 -10 32 5  o 14.38224 2.854053  32.00172       11.06344 2.675112      89.6   0.000000       0.000000 32.00172       11.06344 ?        ?        14.38224 2.854053 ?              ?        0.01 
1 1 1 -10 32 6  o 6.122826 2.662667  -0.3323862     8.497857 14.20985      14.5   -0.3101385     17.33368 -0.3394251     9.749930 8.469461 3.739245 6.530436 2.845841 1.939026       4.699018 0.01 
1 1 1 -10 32 7  o 25.16674 1.701857  91.49691       11.89595 22.99658      173.2  128.8870       23.28130 78.28557       13.83892 29.02551 2.910101 23.02906 2.176706 5.996458       3.634107 0.10 
1 1 1 -10 32 8  o 27.93899 1.590194  112.3609       12.36160 29.57331      -24.8  176.1335       24.58682 90.78688       14.30048 34.20821 2.591821 24.84308 2.079377 9.365128       3.322852 0.15 
1 1 1 -10 32 9  o 10.94082 3.650391  19.23759       13.08597 9.278749      22.0   34.69961       15.91307 -13.05867      22.99837 14.29887 3.883635 8.354559 3.915747 5.944312       5.515043 0.02 
1 1 1 -10 32 10 o 8.777799 2.862209  11.78078       8.060794 18.30737      -172.2 -9.363357      13.20557 24.33778       10.17666 6.379930 2.982768 12.31508 2.988432 -5.935146      4.222278 0.03 
1 1 1 -10 32 11 o 8.100333 2.869805  9.471337       8.126374 12.54309      97.4   25.68573       11.49664 -6.719341      11.48823 12.47124 3.262660 6.126671 2.836277 6.344568       4.323126 0.02 
1 1 1 -10 32 12 o 3.780694 1.811450  -7.067063      5.474274 7.851515      -80.1  -4.399995      8.427722 -9.013680      7.200015 5.376208 2.467255 4.330716 2.075638 1.045492       3.224224 0.00 
1 1 1 -10 32 13 f 15.68566 1.504256  35.91367       6.511576 5.939101      122.2  58.83847       10.65023 22.22831       8.228755 19.84715 1.945629 11.81726 2.566018 8.029886       3.220236 0.02 
1 1 1 -10 32 14 o 5.302777 2.541712  -11.86829      10.80079 12.63536      -36.1  0.000000       0.000000 -11.86829      10.80079 ?        ?        5.302777 2.541712 ?              ?        0.01 
1 1 1 -10 32 15 o 8.127576 3.369335  7.668386       12.53344 6.200274      -151.9 0.000000       0.000000 7.668386       12.53344 ?        ?        8.127576 3.369335 ?              ?        0.01 
1 1 1 -10 32 16 o 8.318997 3.454041  8.762113       13.20021 5.387945      -9.8   0.000000       0.000000 8.762113       13.20021 ?        ?        8.318997 3.454041 ?              ?        0.01 
1 1 1 -10 32 17 o 6.194020 2.658071  2.220026       8.249143 3.599383      43.4   7.023950       10.54438 -5.358384      13.24378 7.550047 3.106281 6.436350 3.001861 1.113697       4.319739 0.00 
1 1 1 -10 32 18 o 18.20371 2.468159  54.05880       12.22982 9.137643      29.0   106.6579       18.99316 16.80398       15.98452 25.22983 2.738323 9.520758 3.859449 15.70908       4.732204 0.04 
1 1 1 -10 32 19 o 10.25195 4.450384  23.83331       23.65190 9.228299      161.9  0.000000       0.000000 23.83331       23.65190 ?        ?        10.25195 4.450384 ?              ?        0.02 
1 1 1 -10 33 1  o 9.316575 4.013628  5.244343       18.94742 15.39133      112.0  17.52550       22.09424 -28.89406      36.83672 11.27745 4.549719 9.626449 4.634712 1.651006       6.494651 0.02 
1 1 1 -10 33 2  o 15.45763 2.606890  36.73092       10.85831 22.16760      -156.5 27.11802       22.85805 39.53226       12.33943 12.67221 4.761321 15.89449 2.884892 -3.222275      5.567116 0.06 
1 1 1 -10 33 3  o 24.11212 2.175959  86.28525       14.50118 23.17815      2.4    0.000000       0.000000 86.28525       14.50118 ?        ?        24.11212 2.175959 ?              ?        0.10 
1 1 1 -10 33 4  o 21.37709 2.020283  67.45358       11.92309 11.61633      172.8  73.50512       24.67117 65.60947       13.61914 20.40923 4.452217 20.87015 2.378056 -0.4609222     5.047513 0.05 
1 1 1 -10 33 5  o 4.054263 2.012760  -19.73907      8.745726 11.09547      55.8   -25.53296      18.41573 -18.05182      9.937907 6.515484 3.169986 4.600764 2.257517 1.914720       3.891683 0.01 
1 1 1 -10 33 6  o 18.82503 2.185173  53.08578       11.27969 10.08137      -173.5 87.31240       23.01366 42.26388       12.94063 22.90522 3.723970 16.33642 2.943475 6.568798       4.746789 0.04 
1 1 1 -10 33 7  o 6.546987 2.790832  1.689879       8.984175 14.22559      -87.2  19.38366       17.60543 -4.540215      10.44681 11.00679 4.169085 6.060936 2.768476 4.945856       5.004570 0.02 
1 1 1 -10 33 8  o 12.61157 2.815870  25.49984       9.670600 14.20877      89.8   52.59369       17.51378 13.61575       11.59919 17.56504 3.686483 9.431679 3.418160 8.133364       5.027323 0.03 
1 1 1 -10 33 9  o 18.14323 2.256517  50.10522       11.19188 4.398180      -154.8 72.62665       18.41435 36.91254       14.09370 21.05934 3.232818 14.72260 3.481425 6.336745       4.750940 0.02 
1 1 1 -10 33 10 o 7.058932 2.771887  5.802380       7.987319 5.473901      -98.9  1.934546       12.97254 8.163928       10.13654 7.492615 3.273557 7.986407 3.126621 -0.4937925     4.526803 0.01 
1 1 1 -10 33 11 f 7.277936 2.917953  5.966790       9.027577 10.96224      83.1   5.593570       11.54474 6.554159       14.48298 7.705292 3.217168 8.365430 3.553904 -0.6601381     4.793788 0.02 
1 1 1 -10 33 12 o 14.84969 2.537188  35.19988       10.14865 6.707114      -132.5 0.000000       0.000000 35.19988       10.14865 ?        ?        14.84969 2.537188 ?              ?        0.02 
1 1 1 -10 33 13 o 10.00514 2.608302  16.48742       7.364601 11.34189      -25.3  0.000000       0.000000 16.48742       7.364601 ?        ?        10.00514 2.608302 ?              ?        0.02 
1 1 1 -10 33 14 o 6.775023 3.058436  -0.8131620     12.29618 5.078487      22.4   0.000000       0.000000 -0.8131620     12.29618 ?        ?        6.775023 3.058436 ?              ?        0.01 
1 1 1 -10 33 15 o 6.934054 3.111061  0.6982136      12.50384 13.20171      -72.7  0.000000       0.000000 0.6982136      12.50384 ?        ?        6.934054 3.111061 ?              ?        0.02 
1 1 1 -10 33 16 o 8.761458 3.634433  12.35147       14.59627 8.145985      128.0  0.000000       0.000000 12.35147       14.59627 ?        ?        8.761458 3.634433 ?              ?        0.02 
1 1 1 -10 33 17 o 11.04314 3.213897  22.86876       10.51239 9.700292      28.4   39.43572       14.53796 4.713388       15.21894 14.11596 3.657042 7.708818 3.447426 6.407146       5.025804 0.02 
1 1 1 -10 33 18 o 5.972576 2.987742  -34.48954      20.87555 6.340907      -158.7 0.000000       0.000000 -34.48954      20.87555 ?        ?        5.972576 2.987742 ?              ?        0.01 
1 1 1 -10 33 19 o 9.487831 4.276648  20.33852       23.93835 2.018446      -36.3  0.000000       0.000000 20.33852       23.93835 ?        ?        9.487831 4.276648 ?              ?        0.00 
1 1 1 -10 34 1  o 22.30452 2.033262  74.34559       12.53143 7.094969      2.1    43.92356       25.85106 83.69026       14.32737 14.54579 5.121625 23.54296 2.203797 -8.997165      5.575640 0.03 
1 1 1 -10 34 2  o 8.376378 3.307445  8.862454       11.42751 8.523328      -48.3  0.000000       0.000000 8.862454       11.42751 ?        ?        8.376378 3.307445 ?              ?        0.01 
1 1 1 -10 34 3  o 11.49617 4.379567  23.18244       19.49640 10.20646      137.6  41.23085       22.97579 -23.24129      36.84860 14.32781 4.837542 9.438921 4.566789 4.888893       6.652621 0.02 
1 1 1 -10 34 4  o 9.140986 3.264586  13.03104       10.53554 2.373576      68.2   44.72564       22.55227 4.183047       11.91571 14.92534 4.780855 7.618410 3.229520 7.306931       5.769434 0.00 
1 1 1 -10 34 5  o 10.18483 3.227797  17.31585       10.30211 5.398318      58.8   13.02620       19.82534 18.90267       12.05795 9.986573 4.195879 10.54307 3.503722 -0.5564938     5.466394 0.01 
1 1 1 -10 34 6  o 6.281063 2.788063  -0.7735741     9.764245 15.00304      -155.6 16.18679       17.82861 -8.040415      11.67005 10.19807 4.096532 5.947857 2.788252 4.250214       4.955394 0.02 
1 1 1 -10 34 7  o 10.81782 3.268916  20.08637       10.71243 15.53835      70.5   40.00863       17.82083 8.814630       13.40461 14.48099 4.175687 8.538578 3.506517 5.942411       5.452708 0.03 
1 1 1 -10 34 8  o 7.963705 3.025014  9.030053       9.284556 17.28724      -80.9  33.99302       17.09809 -1.408801      11.05671 13.25293 4.152746 6.502653 2.920858 6.750274       5.077077 0.03 
1 1 1 -10 34 9  o 9.428326 3.044281  14.93756       9.131707 11.58241      -160.5 9.462663       16.18557 17.49401       11.06007 8.891375 3.766309 10.04239 3.356059 -1.151011      5.044622 0.02 
1 1 1 -10 34 10 o 5.405044 2.474277  -3.394552      8.404591 15.17253      36.1   -9.806412      14.69086 -0.2749603     10.24717 6.461916 3.059420 6.393026 2.845879 0.6889009E-01  4.178406 0.01 
1 1 1 -10 34 11 o 8.239727 3.171386  10.29374       10.29352 4.447921      -1.0   0.000000       0.000000 10.29374       10.29352 ?        ?        8.239727 3.171386 ?              ?        0.01 
1 1 1 -10 34 12 o 6.292444 2.690372  2.533319       8.393800 10.00230      -116.7 0.000000       0.000000 2.533319       8.393800 ?        ?        6.292444 2.690372 ?              ?        0.01 
1 1 1 -10 34 13 o 13.85378 2.626216  32.03973       9.793137 6.802762      107.5  0.000000       0.000000 32.03973       9.793137 ?        ?        13.85378 2.626216 ?              ?        0.02 
1 1 1 -10 34 14 o 6.365139 2.972813  -4.708017      13.06269 5.875982      -81.5  0.000000       0.000000 -4.708017      13.06269 ?        ?        6.365139 2.972813 ?              ?        0.01 
1 1 1 -10 34 15 o 8.997480 3.615044  14.91584       13.88711 6.500180      122.5  0.000000       0.000000 14.91584       13.88711 ?        ?        8.997480 3.615044 ?              ?        0.01 
1 1 1 -10 34 16 o 5.680126 2.750891  -12.53371      13.45395 5.154808      -34.5  0.000000       0.000000 -12.53371      13.45395 ?        ?        5.680126 2.750891 ?              ?        0.01 
1 1 1 -10 34 17 o 8.071312 3.826576  2.656420       23.13193 4.429482      -115.2 0.000000       0.000000 2.656420       23.13193 ?        ?        8.071312 3.826576 ?              ?        0.01 
1 1 1 -10 35 1  o 7.268551 3.086534  4.048456       10.91583 8.774021      40.5   12.74547       20.82916 0.7554811      12.81684 9.807427 4.216455 7.196214 3.194285 2.611214       5.289796 0.01 
1 1 1 -10 35 2  o 6.660435 2.873906  2.039614       9.744483 7.904978      32.3   -6.240965      19.92666 4.642190       11.17136 7.847794 3.667391 7.413159 3.134047 0.4346347      4.824107 0.01 
1 1 1 -10 35 3  o 7.922235 3.100952  8.540505       9.969310 2.231308      112.5  7.751554       21.30635 8.761649       11.28031 9.277500 4.118291 8.152094 3.264039 1.125406       5.254929 0.00 
1 1 1 -10 35 4  o 6.773790 2.895084  2.878689       9.713167 10.32423      156.3  -8.683497      19.16526 6.875011       11.26743 7.487832 3.529781 7.785760 3.207939 -0.2979288     4.769719 0.01 
1 1 1 -10 35 5  o 8.545397 3.810387  4.694092       18.44954 5.492605      -22.9  4.694092       18.44954 0.000000       0.000000 8.545397 3.810387 ?        ?        ?              ?        0.01 
1 1 1 -10 35 6  o 10.58061 3.202523  19.71721       10.27572 2.779631      81.8   26.41143       19.34364 17.08548       12.12854 11.39928 4.357571 9.835728 3.503799 1.563550       5.591515 0.01 
1 1 1 -10 35 7  o 16.94945 2.416276  45.82729       11.11869 6.275208      116.8  81.23949       20.62466 31.31917       13.20127 21.18052 3.614928 13.01581 3.538170 8.164713       5.058295 0.03 
1 1 1 -10 35 8  o 6.953824 2.903170  4.801582       9.400014 12.65578      -102.4 28.13018       17.49411 -4.667764      11.14570 11.60801 4.199085 6.009557 2.786097 5.598451       5.039310 0.02 
1 1 1 -10 35 9  o 7.442710 3.115626  6.265148       10.86971 9.226719      25.1   0.000000       0.000000 6.265148       10.86971 ?        ?        7.442710 3.115626 ?              ?        0.02 
1 1 1 -10 35 10 o 8.167842 3.266098  10.21174       11.27955 8.351856      39.9   0.000000       0.000000 10.21174       11.27955 ?        ?        8.167842 3.266098 ?              ?        0.02 
1 1 1 -10 35 11 o 7.565450 3.028094  8.245865       9.704949 10.48017      -165.5 0.000000       0.000000 8.245865       9.704949 ?        ?        7.565450 3.028094 ?              ?        0.02 
1 1 1 -10 35 12 o 13.13023 2.728707  29.69096       9.682962 4.469891      18.5   0.000000       0.000000 29.69096       9.682962 ?        ?        13.13023 2.728707 ?              ?        0.01 
1 1 1 -10 35 13 f 9.695527 2.572839  16.29236       7.083920 3.581822      -73.0  0.000000       0.000000 16.29236       7.083920 ?        ?        9.695527 2.572839 ?              ?        0.01 
1 1 1 -10 35 14 o 7.197694 3.264266  2.932728       14.20037 6.805827      148.6  0.000000       0.000000 2.932728       14.20037 ?        ?        7.197694 3.264266 ?              ?        0.01 
1 1 1 -10 36 1  o 8.655900 3.194752  12.39905       10.20261 3.023371      -13.1  5.284195       21.16180 14.55368       11.64544 8.754760 3.976119 9.185858 3.409009 -0.4310980     5.237448 0.01 
1 1 1 -10 36 2  o 14.65266 3.247668  38.16190       12.94583 5.097066      154.0  0.000000       0.000000 38.16190       12.94583 ?        ?        14.65266 3.247668 ?              ?        0.02 
1 1 1 -10 36 3  o 18.44820 2.357601  54.30841       11.87432 6.365808      29.3   100.2221       24.70038 40.50817       13.54177 22.72344 4.038598 15.01030 3.317460 7.713143       5.226453 0.03 
1 1 1 -10 36 4  f 5.030809 2.405170  -9.317706      9.537144 5.482978      -101.8 -5.347216      18.34227 -10.78887      11.16508 7.391278 3.474596 5.383970 2.581580 2.007308       4.328668 0.00 
1 1 1 -10 36 5  o 5.677274 2.620781  -3.775718      9.707289 3.585491      -52.3  16.32811       18.77281 -11.11309      11.34123 9.611634 4.063070 5.393425 2.590236 4.218209       4.818491 0.00 
1 1 1 -10 36 6  o 14.13896 2.955201  34.83041       11.29735 5.613065      61.4   53.77772       20.35572 26.39639       13.58095 15.59655 4.451957 11.51126 3.712188 4.085283       5.796574 0.02 
1 1 1 -10 36 7  o 9.053981 3.879128  13.38085       17.51651 4.297433      144.6  0.000000       0.000000 13.38085       17.51651 ?        ?        9.053981 3.879128 ?              ?        0.01 
1 1 1 -10 36 8  o 8.397032 3.328852  11.81028       11.61858 10.86198      -135.2 0.000000       0.000000 11.81028       11.61858 ?        ?        8.397032 3.328852 ?              ?        0.02 
1 1 1 -10 36 9  o 5.329546 2.555594  -9.671879      10.94406 8.080504      46.2   0.000000       0.000000 -9.671879      10.94406 ?        ?        5.329546 2.555594 ?              ?        0.01 
1 1 1 -10 36 10 o 6.446762 2.903470  0.8240545      11.00755 4.949617      -91.8  0.000000       0.000000 0.8240545      11.00755 ?        ?        6.446762 2.903470 ?              ?        0.01 
1 1 1 -10 36 11 o 12.31182 3.009320  27.98860       10.26275 1.290255      -140.8 0.000000       0.000000 27.98860       10.26275 ?        ?        12.31182 3.009320 ?              ?        0.00 
1 1 1 -10 36 12 o 7.665615 3.380985  7.292255       14.13791 0.4614843     82.5   0.000000       0.000000 7.292255       14.13791 ?        ?        7.665615 3.380985 ?              ?        0.00 
1 1 1 -10 37 1  o 6.200039 2.789397  -0.2144862     10.12917 3.204509      -14.9  32.90448       21.39253 -9.785262      11.49999 11.56780 4.538163 5.505418 2.634515 6.062380       5.247437 0.00 
1 1 1 -10 37 2  o 5.336791 2.531488  -7.509768      10.14977 8.178170      -177.0 -2.639233      19.45433 -9.331318      11.89730 7.597348 3.573625 5.637976 2.692960 1.959373       4.474688 0.01 
1 1 1 -10 37 3  o 7.151524 2.991043  6.147361       10.00425 9.612063      -41.4  17.19894       20.15563 2.534609       11.52400 9.488219 4.113635 6.846601 3.034541 2.641619       5.111794 0.02 
1 1 1 -10 37 4  o 4.665998 2.271654  -12.54090      9.500092 4.570334      67.0   -10.60659      18.84621 -13.19985      10.99988 6.890546 3.316882 5.056857 2.457952 1.833690       4.128345 0.00 
1 1 1 -10 37 5  f 4.324212 2.162728  -24.07084      10.91364 1.371365      4.0    0.000000       0.000000 -24.07084      10.91364 ?        ?        4.324212 2.162728 ?              ?        0.00 
1 1 1 -10 37 6  o 7.502964 3.218643  6.996910       12.08743 3.364469      177.5  0.000000       0.000000 6.996910       12.08743 ?        ?        7.502964 3.218643 ?              ?        0.01 
1 1 1 -10 37 7  o 6.702491 3.021549  1.582000       11.95391 3.071650      -118.1 0.000000       0.000000 1.582000       11.95391 ?        ?        6.702491 3.021549 ?              ?        0.00 
1 1 1 -10 37 8  f 7.351820 3.309688  4.280542       14.28592 5.929036      54.9   0.000000       0.000000 4.280542       14.28592 ?        ?        7.351820 3.309688 ?              ?        0.01 
1 1 1 -9  0  1  o 42.45395 1.627068  252.8975       19.23452 104.6269      180.0  252.8975       19.23452 252.8975       19.23452 42.45395 1.627068 42.45395 1.627068 0.000000       0.000000 0.08 
1 1 1 -9  0  4  o 170.8739 3.987762  4086.801       190.1434 295.6338      0.0    4086.801       190.1434 4086.801       190.1434 170.8739 3.987762 170.8739 3.987762 0.000000       0.000000 0.80 
1 1 1 -9  0  5  o 285.8475 4.358039  11426.62       347.8634 135.4969      180.0  11426.62       347.8634 11426.62       347.8634 285.8475 4.358039 285.8475 4.358039 0.000000       0.000000 0.67 
1 1 1 -9  0  6  o 325.5940 4.908389  14826.11       446.2761 26.56265      180.0  14826.11       446.2761 14826.11       446.2761 325.5940 4.908389 325.5940 4.908389 0.000000       0.000000 0.17 
1 1 1 -9  0  7  o 292.6056 4.447881  11972.85       363.4297 160.0106      0.0    11972.85       363.4297 11972.85       363.4297 292.6056 4.447881 292.6056 4.447881 0.000000       0.000000 0.67 
1 1 1 -9  0  8  f 212.8927 3.363427  6337.342       199.9444 152.6781      0.0    6337.342       199.9444 6337.342       199.9444 212.8927 3.363427 212.8927 3.363427 0.000000       0.000000 0.47 
1 1 1 -9  0  9  o 254.6888 5.557613  9078.809       395.0408 45.00116      0.0    9078.809       395.0408 9078.809       395.0408 254.6888 5.557613 254.6888 5.557613 0.000000       0.000000 0.15 
1 1 1 -9  0  10 o 86.15593 1.850682  1038.426       44.50156 85.43728      180.0  1038.426       44.50156 1038.426       44.50156 86.15593 1.850682 86.15593 1.850682 0.000000       0.000000 0.10 
1 1 1 -9  0  11 o 272.9812 3.410692  10416.84       260.0359 222.1892      180.0  10416.84       260.0359 10416.84       260.0359 272.9812 3.410692 272.9812 3.410692 0.000000       0.000000 0.69 
1 1 1 -9  0  12 o 77.85925 1.814646  848.2714       39.42574 12.20565      180.0  848.2714       39.42574 848.2714       39.42574 77.85925 1.814646 77.85925 1.814646 0.000000       0.000000 0.01 
1 1 1 -9  0  14 o 467.6824 5.652726  30593.28       738.3749 255.8627      180.0  30593.28       738.3749 30593.28       738.3749 467.6824 5.652726 467.6824 5.652726 0.000000       0.000000 0.97 
1 1 1 -9  0  15 o 125.4095 2.279357  2199.610       79.80500 41.90493      180.0  2199.610       79.80500 2199.610       79.80500 125.4095 2.279357 125.4095 2.279357 0.000000       0.000000 0.10 
1 1 1 -9  0  16 o 236.4321 3.030368  7816.119       200.1022 105.3239      0.0    7816.119       200.1022 7816.119       200.1022 236.4321 3.030368 236.4321 3.030368 0.000000       0.000000 0.51 
1 1 1 -9  0  17 o 131.2311 2.356393  2408.964       86.33355 99.70811      180.0  2408.964       86.33355 2408.964       86.33355 131.2311 2.356393 131.2311 2.356393 0.000000       0.000000 0.33 
1 1 1 -9  0  18 f 21.05558 1.632394  63.05633       9.466583 15.18417      0.0    63.05633       9.466583 63.05633       9.466583 21.05558 1.632394 21.05558 1.632394 0.000000       0.000000 0.01 
1 1 1 -9  0  19 f 211.3469 3.357041  6253.412       198.1145 58.38047      180.0  6253.412       198.1145 6253.412       198.1145 211.3469 3.357041 211.3469 3.357041 0.000000       0.000000 0.42 
1 1 1 -9  0  20 o 104.1833 1.697018  1518.142       49.36687 77.32359      180.0  1518.142       49.36687 1518.142       49.36687 104.1833 1.697018 104.1833 1.697018 0.000000       0.000000 0.29 
1 1 1 -9  0  21 o 154.4409 2.673574  3339.159       115.2847 42.44728      0.0    3339.159       115.2847 3339.159       115.2847 154.4409 2.673574 154.4409 2.673574 0.000000       0.000000 0.24 
1 1 1 -9  0  22 o 88.51228 1.599756  1096.063       39.53192 59.96804      0.0    1096.063       39.53192 1096.063       39.53192 88.51228 1.599756 88.51228 1.599756 0.000000       0.000000 0.21 
1 1 1 -9  0  23 o 130.6563 1.962871  2388.472       71.61631 88.41288      180.0  2388.472       71.61631 2388.472       71.61631 130.6563 1.962871 130.6563 1.962871 0.000000       0.000000 0.40 
1 1 1 -9  0  24 o 55.34408 1.782206  429.5784       27.49272 13.71319      0.0    429.5784       27.49272 429.5784       27.49272 55.34408 1.782206 55.34408 1.782206 0.000000       0.000000 0.03 
1 1 1 -9  0  25 o 15.51408 5.244112  43.66268       20.33080 3.462881      0.0    43.66268       20.33080 43.66268       20.33080 15.51408 5.244112 15.51408 5.244112 0.000000       0.000000 0.00 
1 1 1 -9  0  26 o 65.89950 1.599653  608.3590       29.41305 38.03872      180.0  608.3590       29.41305 608.3590       29.41305 65.89950 1.599653 65.89950 1.599653 0.000000       0.000000 0.10 
1 1 1 -9  0  27 o 51.30673 1.634823  369.3770       23.38058 48.46801      0.0    369.3770       23.38058 369.3770       23.38058 51.30673 1.634823 51.30673 1.634823 0.000000       0.000000 0.11 
1 1 1 -9  0  28 o 83.77006 1.710262  983.7225       39.99020 26.60073      0.0    983.7225       39.99020 983.7225       39.99020 83.77006 1.710262 83.77006 1.710262 0.000000       0.000000 0.12 
1 1 1 -9  0  29 o 20.79575 2.498827  63.36451       13.96370 20.75319      180.0  63.36451       13.96370 63.36451       13.96370 20.79575 2.498827 20.79575 2.498827 0.000000       0.000000 0.03 
1 1 1 -9  0  30 o 66.49833 1.950205  622.7595       36.16224 16.42189      0.0    622.7595       36.16224 622.7595       36.16224 66.49833 1.950205 66.49833 1.950205 0.000000       0.000000 0.08 
1 1 1 -9  0  31 o 9.144229 3.574854  16.29108       8.726311 17.44077      0.0    16.29108       8.726311 16.29108       8.726311 9.144229 3.574854 9.144229 3.574854 0.000000       0.000000 0.01 
1 1 1 -9  0  32 f 4.757163 2.886319  3.129449       7.120562 49.60822      180.0  3.129449       7.120562 3.129449       7.120562 4.757163 2.886319 4.757163 2.886319 0.000000       0.000000 0.02 
1 1 1 -9  0  33 o 8.080034 5.041206  8.989802       23.18724 25.26312      0.0    8.989802       23.18724 8.989802       23.18724 8.080034 5.041206 8.080034 5.041206 0.000000       0.000000 0.02 
1 1 1 -9  0  34 o 13.82070 3.117639  31.40244       10.50255 13.05317      0.0    31.40244       10.50255 31.40244       10.50255 13.82070 3.117639 13.82070 3.117639 0.000000       0.000000 0.02 
1 1 1 -9  0  35 o 15.54818 3.343810  39.93756       12.74864 13.85220      0.0    39.93756       12.74864 39.93756       12.74864 15.54818 3.343810 15.54818 3.343810 0.000000       0.000000 0.02 
1 1 1 -9  0  37 o 10.71110 4.427098  25.26005       13.14914 10.73132      180.0  25.26005       13.14914 25.26005       13.14914 10.71110 4.427098 10.71110 4.427098 0.000000       0.000000 0.01 
1 1 1 -9  1  1  o 455.0955 6.740394  28979.76       857.0351 143.2458      137.5  28979.76       857.0351 0.000000       0.000000 455.0955 6.740394 ?        ?        ?              ?        0.76 
1 1 1 -9  1  2  o 415.1825 5.039488  24103.92       584.5698 161.5879      -104.5 24264.98       721.0779 23795.11       998.4498 416.4621 6.197205 412.1159 8.671535 4.346191       10.65837 0.79 
1 1 1 -9  1  3  f 383.9405 4.049035  20606.19       434.3364 155.1277      131.9  20770.77       619.4555 20447.04       609.1626 385.3400 5.753807 382.3299 5.702748 3.010101       8.101088 0.77 
1 1 1 -9  1  4  o 291.1136 3.128364  11843.49       254.4431 45.50001      158.8  11933.62       362.7588 11756.20       356.9845 292.1598 4.444129 289.9818 4.406235 2.177948       6.258210 0.27 
1 1 1 -9  1  5  o 252.7134 3.181387  8925.076       224.6237 76.59928      -75.3  9185.753       400.2244 8805.205       271.3994 256.2700 5.589783 250.9864 3.870328 5.283600       6.798905 0.37 
1 1 1 -9  1  6  o 615.0274 6.382261  52921.37       1096.680 59.98639      -121.3 53589.70       1572.266 52288.10       1530.459 618.4130 9.099897 610.8840 8.967100 7.528931       12.77564 0.57 
1 1 1 -9  1  7  f 574.2089 6.890932  46135.71       1105.500 75.79724      13.6   45966.96       1906.588 46221.18       1356.881 572.2177 11.92573 574.5015 8.453561 -2.283813      14.61799 0.59 
1 1 1 -9  1  8  o 312.6928 3.339443  13663.85       291.7446 126.2326      -123.0 13529.76       408.3823 13803.61       416.9287 311.0998 4.698468 314.2300 4.749012 -3.130219      6.680473 0.52 
1 1 1 -9  1  9  o 643.6000 6.671497  57945.04       1199.638 215.1746      103.5  58374.71       1710.181 57528.81       1683.228 645.5248 9.482404 640.8459 9.401094 4.678894       13.35277 0.85 
1 1 1 -9  1  10 o 248.2856 3.131958  8614.311       217.2593 46.45979      0.3    8487.557       262.2478 8891.656       387.9200 246.4336 3.808913 252.1681 5.506065 -5.734421      6.695116 0.15 
1 1 1 -9  1  11 o 272.2932 2.638415  10359.96       200.7200 114.3518      -145.7 10094.67       309.7759 10551.95       263.5225 268.7377 4.125801 274.7818 3.432566 -6.044128      5.367005 0.40 
1 1 1 -9  1  12 o 251.1957 2.239967  8816.326       157.2044 103.5301      66.3   8901.953       224.5412 8734.004       220.1646 252.3881 3.184317 249.9969 3.152115 2.391251       4.480592 0.37 
1 1 1 -9  1  13 o 680.3235 5.764629  64749.03       1095.715 97.35635      23.7   64845.87       1551.358 64652.63       1547.799 680.3438 8.161551 679.3308 8.154971 1.012939       11.53752 0.71 
1 1 1 -9  1  14 o 201.1673 2.038020  5654.421       114.5451 73.72903      83.9   5657.580       148.2870 5649.748       180.3664 201.2089 2.637819 201.0523 3.210966 0.1566162      4.155525 0.25 
1 1 1 -9  1  15 o 95.84669 1.173978  1283.438       31.43749 101.1130      6.0    1292.816       44.86312 1274.390       44.06625 96.19176 1.669325 95.50399 1.651482 0.6877670      2.348199 0.18 
1 1 1 -9  1  16 o 75.45385 1.265371  795.4421       26.67534 44.51580      -121.5 738.0624       36.36043 862.3209       39.25488 72.67600 1.790718 78.55596 1.788561 -5.879959      2.530933 0.08 
1 1 1 -9  1  17 o 172.5564 1.801397  4161.284       86.84628 80.91564      141.3  4221.205       113.2836 4075.865       135.2552 173.7693 2.333367 170.7226 2.835646 3.046707       3.672259 0.35 
1 1 1 -9  1  18 o 206.0603 2.684396  5939.490       154.5438 78.60501      23.8   5929.681       265.8670 5944.496       189.9268 205.6197 4.627953 206.0770 3.298724 -0.4573059     5.683268 0.42 
1 1 1 -9  1  19 o 46.03014 0.9531816 296.0504       12.25826 29.24706      35.0   300.5762       17.38019 291.5706       17.29173 46.35593 1.343374 45.65500 1.357131 0.7009277      1.909570 0.05 
1 1 1 -9  1  20 f 39.16863 1.303434  214.6655       14.24403 66.33862      -148.7 210.8897       19.65121 218.8454       20.67604 38.79214 1.818213 39.51452 1.878213 -0.7223854     2.614112 0.10 
1 1 1 -9  1  21 o 109.0292 1.349302  1661.667       41.10199 17.58653      -12.3  1647.892       52.71869 1683.019       65.63519 108.5534 1.738242 109.6741 2.142011 -1.120705      2.758568 0.07 
1 1 1 -9  1  22 o 116.6526 1.283753  1902.210       41.83954 35.91087      -94.4  1898.320       58.96012 1906.156       59.38223 116.4950 1.811508 116.7344 1.820735 -0.2393951     2.568392 0.17 
1 1 1 -9  1  23 o 74.61337 1.087899  778.1298       22.67860 21.01950      -152.8 811.6717       32.41138 745.9553       31.74380 76.18454 1.522720 73.03362 1.555698 3.150917       2.176895 0.06 
1 1 1 -9  1  24 o 138.8065 1.590593  2695.249       61.68500 37.09402      -106.1 2671.197       78.49342 2734.092       99.74905 138.1253 2.033992 139.6509 2.556550 -1.525574      3.266966 0.19 
1 1 1 -9  1  25 o 71.07059 1.120734  706.1992       22.25376 40.43436      30.9   703.7300       31.44524 708.6767       31.49796 70.91618 1.587080 71.16520 1.584178 -0.2490234     2.242419 0.11 
1 1 1 -9  1  26 o 76.28498 1.437687  814.3091       30.64179 22.75061      12.4   756.5494       44.25290 867.5088       42.47013 73.42091 2.159650 78.68420 1.931902 -5.263298      2.897643 0.07 
1 1 1 -9  1  27 o 70.85999 1.163002  702.4575       23.02461 24.71223      38.0   705.7704       32.72805 699.2111       32.39790 70.97415 1.650476 70.64471 1.641445 0.3294449      2.327748 0.08 
1 1 1 -9  1  28 o 71.56878 1.193122  717.1064       23.85719 32.02402      -148.9 683.2606       33.46430 752.0875       34.02089 69.77743 1.716548 73.21774 1.663101 -3.440315      2.390072 0.12 
1 1 1 -9  1  29 o 57.47070 1.171850  462.7878       18.81608 60.70763      68.6   445.4700       26.06063 481.6469       27.19556 56.27618 1.659297 58.51717 1.665120 -2.240986      2.350721 0.22 
1 1 1 -9  1  30 o 50.57915 1.262336  359.0540       17.83846 44.67662      -157.4 364.7704       24.07831 352.0992       26.55842 50.85677 1.696973 49.90189 1.908427 0.9548759      2.553784 0.16 
1 1 1 -9  1  31 o 34.04655 1.285794  163.2455       12.20884 13.14192      -103.8 155.8994       17.13716 170.8166       17.39759 33.12468 1.859186 34.69544 1.800922 -1.570755      2.588415 0.04 
1 1 1 -9  1  32 o 15.31459 2.301431  34.42674       9.542968 9.545610      113.5  44.65036       10.37578 -21.69924      24.31086 17.52319 2.165340 8.421371 3.971577 9.101819       4.523508 0.01 
1 1 1 -9  1  33 f 48.52789 1.371188  333.9645       18.57221 17.72030      -82.0  342.6347       26.52730 325.6288       26.01047 48.78429 1.950197 47.54774 1.962193 1.236553       2.766490 0.08 
1 1 1 -9  1  34 o 25.68057 2.203151  97.21601       15.65477 13.12918      30.0   84.00946       22.19835 110.2827       22.08050 22.91853 3.584080 26.78876 3.001720 -3.870234      4.675035 0.03 
1 1 1 -9  1  35 o 21.26201 1.886620  66.44939       11.09104 9.514859      140.3  117.6388       19.77318 42.95079       13.39701 27.78071 2.576921 16.41935 3.032061 11.36136       3.979185 0.02 
1 1 1 -9  1  36 o 10.29790 2.950667  17.34377       8.925307 11.33913      173.8  11.74056       12.67624 22.85258       12.56902 9.092838 3.514154 11.52680 3.552312 -2.433963      4.996819 0.01 
1 1 1 -9  1  37 o 9.876160 3.041107  16.31056       9.214064 12.13234      -47.1  18.54469       12.71928 13.84344       13.36607 10.35258 3.596215 9.411796 3.616078 0.9407806      5.099881 0.01 
1 1 1 -9  2  1  o 96.33427 2.790215  1297.846       75.01904 132.5780      128.0  0.000000       0.000000 1297.846       75.01904 ?        ?        96.33427 2.790215 ?              ?        0.22 
1 1 1 -9  2  2  o 178.6434 2.064763  4458.858       103.0547 205.6953      -21.2  4438.139       145.2318 4479.871       146.2563 178.2137 2.916821 179.0495 2.923686 -0.8358002     4.129866 0.58 
1 1 1 -9  2  3  o 58.05336 1.613494  471.2103       26.14473 159.9828      -150.5 0.000000       0.000000 471.2103       26.14473 ?        ?        58.05336 1.613494 ?              ?        0.19 
1 1 1 -9  2  4  o 200.4910 2.260517  5616.393       126.6232 89.73720      -122.3 5726.031       182.4071 5514.421       175.9139 202.4174 3.225396 198.6434 3.169680 3.774063       4.522173 0.34 
1 1 1 -9  2  5  o 285.8836 4.352057  11425.44       347.6119 147.0257      45.1   0.000000       0.000000 11425.44       347.6119 ?        ?        285.8836 4.352057 ?              ?        0.63 
1 1 1 -9  2  6  o 364.5760 5.451681  18587.59       555.3022 182.0934      -63.1  0.000000       0.000000 18587.59       555.3022 ?        ?        364.5760 5.451681 ?              ?        0.75 
1 1 1 -9  2  7  o 567.4376 5.896982  45032.63       934.8862 239.3596      172.7  45600.37       1339.891 44494.04       1305.054 570.6579 8.403938 563.7115 8.286304 6.946350       11.80208 0.88 
1 1 1 -9  2  8  o 241.4102 2.645517  8143.089       178.4338 75.52543      19.9   8092.872       250.7872 8194.572       253.9291 240.6382 3.730183 242.1448 3.753414 -1.506622      5.291727 0.25 
1 1 1 -9  2  9  f 420.3434 4.413184  24697.54       518.2832 52.48346      -152.3 24340.06       721.8499 25077.92       744.6061 417.1671 6.193355 423.4348 6.294036 -6.267609      8.830206 0.28 
1 1 1 -9  2  10 f 273.7958 2.960291  10475.08       226.4498 29.46092      -99.7  10488.52       320.7452 10461.72       319.7539 273.9325 4.190886 273.5825 4.183278 0.3499451      5.921430 0.11 
1 1 1 -9  2  11 o 528.8828 6.360548  39130.12       939.8635 201.8870      -18.4  39168.57       1152.518 39053.77       1623.884 528.9553 7.798622 527.6249 11.01587 1.330444       13.49696 0.81 
1 1 1 -9  2  12 o 481.0837 4.493401  32356.32       603.9578 31.20028      117.9  32587.84       785.6888 32021.92       944.2576 482.6742 5.826203 478.3181 7.065825 4.356140       9.158085 0.22 
1 1 1 -9  2  13 o 112.1889 1.515264  1758.428       47.49511 18.41033      48.0   1848.420       70.17452 1682.358       64.51792 115.0177 2.183756 109.7303 2.104471 5.287354       3.032753 0.03 
1 1 1 -9  2  14 o 253.2335 2.479147  8961.151       175.4019 75.44119      -11.6  9264.747       234.1212 8572.729       264.8168 257.4573 3.254803 247.6290 3.827658 9.828262       5.024412 0.32 
1 1 1 -9  2  15 o 201.7263 1.872783  5686.046       105.5506 86.07530      90.8   5761.405       151.2334 5614.476       147.3832 203.0336 2.666054 200.4292 2.631942 2.604416       3.746326 0.32 
1 1 1 -9  2  16 o 175.3533 1.841582  4296.859       90.22270 72.69232      -109.8 4316.667       117.4805 4268.380       140.8687 175.7371 2.392718 174.7294 2.885610 1.007675       3.748579 0.28 
1 1 1 -9  2  17 o 30.97518 1.895141  134.5981       16.32234 98.70181      -43.2  0.000000       0.000000 134.5981       16.32234 ?        ?        30.97518 1.895141 ?              ?        0.08 
1 1 1 -9  2  18 o 101.5714 2.032897  1442.337       57.68964 19.93238      136.7  1442.337       57.68964 0.000000       0.000000 101.5714 2.032897 ?        ?        ?              ?        0.06 
1 1 1 -9  2  19 o 57.73772 1.235163  465.8778       19.92483 18.74607      -101.5 461.6613       27.66910 470.4194       28.71597 57.43914 1.726114 57.97915 1.774812 -0.5400162     2.475768 0.04 
1 1 1 -9  2  20 o 73.94626 1.292536  764.2519       26.70359 33.98440      -25.2  713.3951       35.75724 828.3810       40.15297 71.40411 1.793800 76.96473 1.867304 -5.560623      2.589314 0.09 
1 1 1 -9  2  21 o 114.0515 1.261557  1818.147       40.19935 71.23251      171.3  1857.088       57.51691 1780.959       56.20666 115.2337 1.786510 112.8473 1.782731 2.386353       2.523835 0.30 
1 1 1 -9  2  22 f 77.51726 1.508653  840.1946       32.67371 71.94524      -11.0  772.0876       39.46266 988.6620       58.26482 74.26443 1.903500 83.98454 2.485847 -9.720100      3.130934 0.22 
1 1 1 -9  2  23 f 51.03190 1.035420  363.9840       14.76281 56.81612      105.6  387.2197       20.97308 341.1660       20.78374 52.60431 1.428342 49.36954 1.508564 3.234768       2.077480 0.11 
1 1 1 -9  2  24 o 57.57624 1.412281  463.6025       22.71826 46.16857      -135.8 477.7867       31.74500 448.7116       32.52619 58.38906 1.948686 56.57157 2.061346 1.817493       2.836640 0.10 
1 1 1 -9  2  25 o 126.6762 1.380295  2244.572       48.85149 54.25407      28.6   2237.301       68.72701 2251.997       69.45158 126.3901 1.946272 126.8022 1.960400 -0.4120483     2.762452 0.26 
1 1 1 -9  2  26 o 80.37431 1.661924  904.4915       37.31979 36.82522      59.6   0.000000       0.000000 904.4915       37.31979 ?        ?        80.37431 1.661924 ?              ?        0.12 
1 1 1 -9  2  27 f 54.94544 1.337065  422.5728       20.52555 29.63082      169.6  425.8277       35.62721 420.9557       25.11186 54.99903 2.323784 54.78836 1.642367 0.2106705      2.845583 0.07 
1 1 1 -9  2  28 o 63.32967 1.491937  562.2351       26.39785 43.25078      158.5  578.1960       34.19360 538.6887       41.53161 64.12257 1.910767 61.76971 2.411167 2.352852       3.076485 0.15 
1 1 1 -9  2  29 o 13.15745 1.960243  24.90995       6.986336 11.89637      81.2   24.45059       9.847610 25.37543       9.913056 12.87474 2.816223 13.12442 2.789490 -0.2496881     3.963882 0.01 
1 1 1 -9  2  30 o 77.39264 1.224489  840.4800       26.47679 21.25118      -165.3 859.9997       37.11914 820.2619       37.77721 78.12403 1.700601 76.26933 1.772838 1.854706       2.456624 0.12 
1 1 1 -9  2  31 o 15.51121 2.303249  35.03767       9.678923 27.12671      -37.5  34.31605       10.28358 40.63831       28.64903 15.29642 2.491972 16.21232 5.401027 -0.9158964     5.948195 0.03 
1 1 1 -9  2  32 o 37.50369 1.620878  199.8342       16.94371 17.30955      114.7  134.9386       28.15098 236.6986       21.21726 29.92090 3.429405 40.71142 1.870355 -10.79052      3.906284 0.06 
1 1 1 -9  2  33 o 16.97947 1.610695  41.42532       7.549591 14.62061      -91.6  38.98131       10.66921 43.87624       10.68427 16.18358 2.435028 17.25201 2.271792 -1.068424      3.330226 0.02 
1 1 1 -9  2  34 o 5.741045 2.322954  2.474224       5.778486 6.132199      88.9   -5.872389      8.396968 9.982700       7.964221 5.246087 2.427295 8.324105 2.847600 -3.078019      3.741736 0.00 
1 1 1 -9  2  35 o 17.72315 2.243532  47.28867       10.86071 18.23612      -81.0  63.14573       13.63215 19.73411       17.97007 20.38473 2.442133 11.14838 4.214453 9.236344       4.870896 0.03 
1 1 1 -9  2  36 o 9.308865 2.987420  13.92566       8.802841 17.32565      94.5   -5.290470      12.42382 33.29899       12.47453 6.491210 2.985068 14.12107 3.231914 -7.629862      4.399534 0.02 
1 1 1 -9  2  37 f 13.01397 2.793006  27.70144       9.851358 14.74397      33.5   30.21068       13.41606 24.76539       14.51227 13.01936 3.578169 11.63953 3.842920 1.379825       5.250841 0.02 
1 1 1 -9  3  1  o 151.9326 2.120813  3225.123       90.02520 183.7202      158.7  3157.995       108.3844 3374.475       161.6674 150.3378 2.580405 155.3869 3.723891 -5.049164      4.530547 0.42 
1 1 1 -9  3  2  o 475.3953 4.969905  31598.40       660.1061 206.6605      -113.8 31952.92       944.9283 31260.48       922.5366 477.8430 7.077873 472.6477 6.986106 5.195251       9.944947 0.84 
1 1 1 -9  3  3  o 378.9818 4.002800  20075.69       423.8314 233.3743      4.2    20813.36       622.1806 19437.02       578.9299 385.7603 5.772821 372.8039 5.558206 12.95642       8.013683 0.83 
1 1 1 -9  3  4  o 509.4511 5.310987  36294.00       755.9423 115.9836      16.4   36431.00       1073.655 36159.33       1064.531 510.1451 7.532866 508.2446 7.496781 1.900543       10.62760 0.73 
1 1 1 -9  3  5  o 244.2853 3.087662  8339.188       210.7356 158.1460      122.4  8494.435       371.6576 8265.623       255.8380 246.4621 5.397367 243.1852 3.765451 3.276962       6.581048 0.57 
1 1 1 -9  3  6  o 238.7738 3.705679  7968.182       247.2096 229.9026      116.7  0.000000       0.000000 7968.182       247.2096 ?        ?        238.7738 3.705679 ?              ?        0.67 
1 1 1 -9  3  7  o 289.0950 3.588628  11680.00       289.8544 72.53214      142.4  11668.39       501.5845 11685.82       355.1599 288.8310 6.215691 289.1368 4.396526 -0.3058167     7.613426 0.31 
1 1 1 -9  3  8  o 103.5167 1.427347  1497.025       41.28103 78.52592      95.0   1514.059       58.80243 1480.471       57.96693 104.1006 2.021767 102.9395 2.015522 1.161110       2.854798 0.11 
1 1 1 -9  3  9  o 745.6600 7.715291  77816.64       1607.326 316.7332      -31.3  77543.49       2264.747 78093.86       2281.551 743.6604 10.90019 746.2840 10.94246 -2.623596      15.44512 0.92 
1 1 1 -9  3  10 o 263.9144 2.563484  9731.969       189.0186 40.04542      9.6    9875.045       303.2829 9641.096       241.7027 265.8032 4.083917 262.6609 3.293633 3.142303       5.246560 0.15 
1 1 1 -9  3  11 o 174.6174 2.025844  4260.098       98.83353 28.34122      142.6  4233.868       139.2391 4286.733       140.3105 174.0663 2.863093 175.1496 2.867281 -1.083282      4.051988 0.07 
1 1 1 -9  3  12 o 384.8173 4.057164  20700.07       436.2024 40.56458      -44.0  20668.17       502.9952 20796.85       876.0089 384.4792 4.682526 385.3383 8.136836 -0.8590698     9.387979 0.23 
1 1 1 -9  3  13 o 183.4650 1.886660  4702.808       96.70693 89.09721      -118.8 4579.272       148.9348 4792.862       127.1603 181.0183 2.944847 185.2029 2.457497 -4.184540      3.835547 0.27 
1 1 1 -9  3  14 o 191.8193 1.794884  5140.937       96.19214 93.35287      44.0   5165.579       136.9964 5116.973       135.0960 192.2611 2.550390 191.3551 2.526921 0.9060669      3.590240 0.31 
1 1 1 -9  3  15 o 144.1510 1.598549  2903.334       64.38050 25.82299      154.8  2856.743       82.61166 2975.395       102.7405 142.9807 2.068012 145.9088 2.520283 -2.928055      3.260138 0.07 
1 1 1 -9  3  16 o 213.3524 2.771278  6363.819       165.1918 43.73769      178.6  5690.966       255.6718 6845.993       216.4334 201.6250 4.538661 221.2355 3.501535 -19.61058      5.732382 0.21 
1 1 1 -9  3  17 o 124.3903 1.610873  2162.291       55.98330 92.18855      -39.2  2285.874       81.83532 2053.579       76.75349 127.8715 2.290637 121.2011 2.266630 6.670349       3.222520 0.30 
1 1 1 -9  3  18 o 110.0134 1.341481  1691.328       41.23259 38.90987      0.6    1720.685       53.41899 1648.058       64.85370 110.9510 1.723271 108.5669 2.138093 2.384148       2.746107 0.13 
1 1 1 -9  3  19 o 45.18560 1.240502  285.5530       15.64578 18.84250      178.1  301.9781       21.48853 267.0215       22.82483 46.44739 1.658564 43.65953 1.875564 2.787861       2.503712 0.03 
1 1 1 -9  3  20 o 161.9324 1.730281  3666.531       78.28186 58.79409      -117.7 3605.761       99.03782 3767.714       127.7945 160.5376 2.208073 164.0289 2.788566 -3.491318      3.556921 0.34 
1 1 1 -9  3  21 o 156.1976 1.696864  3411.793       74.05119 22.99108      75.9   3575.855       98.58894 3199.422       112.1688 159.8513 2.207503 151.1438 2.656261 8.707458       3.453809 0.14 
1 1 1 -9  3  22 o 88.41887 1.126283  1092.693       27.82295 56.31499      112.1  1068.021       38.58893 1119.405       40.15285 87.39279 1.580434 89.46889 1.606326 -2.076096      2.253453 0.19 
1 1 1 -9  3  23 o 87.38469 1.359941  1067.665       33.20215 15.81663      -155.0 1054.404       38.63059 1105.155       64.95294 86.82609 1.592466 88.76096 2.622058 -1.934868      3.067758 0.05 
1 1 1 -9  3  24 o 60.51750 1.410890  512.1896       23.85531 45.65286      -128.5 543.2589       33.23726 479.1808       34.25895 62.26751 1.912794 58.45757 2.101016 3.809933       2.841311 0.11 
1 1 1 -9  3  25 o 66.82563 1.600475  624.9445       29.88153 71.37720      30.0   0.000000       0.000000 624.9445       29.88153 ?        ?        66.82563 1.600475 ?              ?        0.18 
1 1 1 -9  3  26 o 59.28316 1.321386  491.6862       21.88627 33.27292      170.3  519.4615       26.84329 436.6065       37.80082 60.89497 1.579101 55.71296 2.434354 5.182007       2.901662 0.08 
1 1 1 -9  3  27 o 13.70434 1.977895  26.88895       7.354185 42.60130      -73.9  26.07540       10.41741 27.69721       10.38344 13.34792 2.878192 13.77639 2.793415 -0.4284697     4.010880 0.03 
1 1 1 -9  3  28 o 38.10701 1.466152  203.8678       15.58058 19.12150      75.1   224.1839       28.56028 195.2598       18.59060 39.76236 2.584876 37.24661 1.791726 2.515751       3.145134 0.04 
1 1 1 -9  3  29 o 51.82425 1.181479  376.3907       17.10684 54.61312      -64.2  386.0141       23.84838 366.1907       24.55244 52.38171 1.631542 50.99626 1.725725 1.385448       2.374881 0.18 
1 1 1 -9  3  30 o 35.85246 1.539069  181.2008       15.38067 45.73054      84.0   164.3116       17.30452 244.7392       33.56401 34.07424 1.824353 41.21678 2.933848 -7.142536      3.454812 0.12 
1 1 1 -9  3  31 o 24.60717 1.451129  85.63499       9.932214 8.447226      -155.0 81.49387       14.66563 89.14363       13.49929 23.80395 2.231168 24.98729 1.949072 -1.183334      2.962599 0.02 
1 1 1 -9  3  32 o 10.54535 2.131232  16.48961       6.062920 13.58230      -80.6  15.20353       9.097884 17.51706       8.131755 10.07332 3.005413 10.76161 2.707330 -0.6882906     4.045014 0.01 
1 1 1 -9  3  33 o 27.39493 2.004700  108.6740       15.23749 9.485267      157.2  144.1075       19.19139 48.23874       25.06370 31.45758 2.197403 16.70704 4.989240 14.75054       5.451706 0.03 
1 1 1 -9  3  34 o 27.29890 1.615486  107.2666       12.26628 7.498088      46.7   129.9855       14.73702 56.03124       22.13098 29.97448 1.767582 17.97335 4.434811 12.00113       4.774086 0.02 
1 1 1 -9  3  35 o 23.22112 2.046855  79.93113       13.14369 12.88612      -47.5  108.0578       17.73224 45.63400       19.58092 26.74706 2.398315 15.94617 4.298256 10.80089       4.922085 0.03 
1 1 1 -9  3  36 o 7.342583 3.166344  2.512435       11.81467 6.036965      76.5   -0.6875877     16.39594 5.968621       17.03956 7.907280 3.553903 8.798203 3.798355 -0.8909225     5.201705 0.00 
1 1 1 -9  3  37 o 7.344437 2.911513  6.484146       8.887783 6.237749      -168.0 4.178978       12.48059 8.855980       12.65977 7.638216 3.273498 8.422620 3.427163 -0.7844038     4.739328 0.00 
1 1 1 -9  4  1  o 301.8453 3.241875  12731.77       273.3956 121.2848      -34.9  12975.72       394.3225 12505.94       379.3893 304.6727 4.632413 299.1104 4.539862 5.562225       6.486108 0.48 
1 1 1 -9  4  2  o 381.2454 4.649326  20318.60       495.2283 142.0160      -155.3 20510.06       612.3298 19956.57       842.0278 382.9684 5.722840 377.5767 7.981976 5.391693       9.821549 0.66 
1 1 1 -9  4  3  o 284.2360 3.538309  11290.72       280.9867 122.9823      37.6   11861.27       510.8232 11043.19       336.4622 291.1977 6.278730 281.0755 4.284523 10.12216       7.601289 0.51 
1 1 1 -9  4  4  o 276.7174 2.990436  10700.04       231.1968 126.1474      81.6   10791.07       329.9697 10612.26       324.0343 277.8490 4.250641 275.5389 4.209177 2.310059       5.982066 0.51 
1 1 1 -9  4  5  o 467.5224 4.886756  30558.52       638.3134 188.7226      -159.3 30927.88       914.4583 30207.55       891.4058 470.1464 6.961775 464.6494 6.866560 5.496979       9.778341 0.80 
1 1 1 -9  4  6  o 320.5465 3.418060  14359.08       306.1129 256.5308      158.5  14521.06       438.0652 14204.50       427.9308 322.2874 4.865019 318.7580 4.805092 3.529419       6.837933 0.77 
1 1 1 -9  4  7  o 234.6103 2.585410  7690.701       169.4678 41.80655      -8.9   7673.798       239.1133 7707.759       240.2179 234.3279 3.652320 234.8456 3.661105 -0.5177002     5.171376 0.14 
1 1 1 -9  4  8  o 694.7523 7.193388  67536.07       1396.286 342.3637      -65.6  68089.52       1992.509 67002.04       1957.255 697.0231 10.23157 691.4562 10.13146 5.566895       14.39901 0.92 
1 1 1 -9  4  9  o 190.4571 4.331998  5070.307       230.5135 86.08392      16.0   5070.307       230.5135 0.000000       0.000000 190.4571 4.331998 ?        ?        ?              ?        0.21 
1 1 1 -9  4  10 o 253.0039 2.760894  8944.315       195.1586 153.4505      -106.3 9240.041       284.8439 8682.680       267.9244 257.1173 3.965198 249.2458 3.847455 7.871445       5.525007 0.48 
1 1 1 -9  4  11 o 171.6644 2.007862  4117.236       96.29971 136.7396      32.8   4464.497       145.9904 3849.754       128.1280 178.7424 2.923384 165.9836 2.762919 12.75880       4.022424 0.32 
1 1 1 -9  4  12 o 410.6062 3.864410  23566.65       443.3222 187.6430      -161.4 23004.79       683.6559 23974.35       582.3605 405.5033 6.034376 414.0543 5.034124 -8.550964      7.858505 0.75 
1 1 1 -9  4  13 o 424.8322 3.642455  25228.42       432.3370 67.05360      -69.9  25964.73       630.0703 24573.28       594.3278 430.8423 5.234315 419.1553 5.075049 11.68701       7.290691 0.44 
1 1 1 -9  4  14 o 216.4108 2.429766  6544.680       146.9109 154.3548      35.8   6495.708       168.5786 6699.298       299.5425 215.5875 2.798775 218.8366 4.899227 -3.249161      5.642302 0.52 
1 1 1 -9  4  15 o 144.4758 1.606233  2916.485       64.83575 68.15884      -172.6 2867.314       102.0972 2949.716       83.93199 143.2306 2.551333 145.2869 2.067713 -2.056320      3.284013 0.20 
1 1 1 -9  4  16 o 80.01704 1.192497  894.5688       26.65942 68.62467      -148.4 907.1534       40.64927 885.0704       35.31518 80.56976 1.805801 79.58628 1.588226 0.9834747      2.404866 0.13 
1 1 1 -9  4  17 o 159.7142 1.703146  3565.013       75.99873 82.42434      -81.7  3659.352       99.84202 3435.051       117.1863 161.7891 2.208784 156.7249 2.676259 5.064255       3.470027 0.35 
1 1 1 -9  4  18 o 276.6087 2.686339  10704.88       207.6048 117.0161      93.9   10384.53       259.3463 11276.35       346.3876 272.3105 3.408826 283.5359 4.372636 -11.22549      5.544371 0.73 
1 1 1 -9  4  19 f 143.7953 1.586682  2890.514       63.74491 30.44489      -87.9  2877.747       81.45887 2910.683       102.3852 143.4452 2.032552 144.2170 2.541029 -0.7718353     3.253936 0.16 
1 1 1 -9  4  20 o 150.2999 1.841232  3159.143       77.31753 35.96582      -167.3 3049.867       105.3614 3286.657       113.8142 147.6034 2.554901 153.2130 2.658827 -5.609558      3.687394 0.20 
1 1 1 -9  4  21 o 114.7923 1.401030  1842.140       44.93359 72.81814      41.9   1936.822       59.09829 1712.411       69.17657 117.6778 1.797503 110.6141 2.238400 7.063660       2.870792 0.31 
1 1 1 -9  4  22 o 83.59955 1.108912  976.8183       25.90071 78.06486      -126.1 998.9337       36.53669 954.4777       36.72228 84.51989 1.547246 82.61539 1.590955 1.904503       2.219259 0.24 
1 1 1 -9  4  23 o 44.89808 1.414858  282.1573       17.72593 48.20757      12.1   253.3716       23.31620 321.5787       27.28572 42.50251 1.968856 47.88694 2.044126 -5.384434      2.838106 0.08 
1 1 1 -9  4  24 o 88.64234 2.634552  1103.054       65.17435 36.52536      42.5   0.000000       0.000000 1103.054       65.17435 ?        ?        88.64234 2.634552 ?              ?        0.13 
1 1 1 -9  4  25 o 66.84167 1.346017  624.9465       25.13672 57.71678      -75.2  814.3216       40.98115 510.7260       31.82694 76.22368 1.925890 60.35788 1.889668 15.86580       2.698128 0.15 
1 1 1 -9  4  26 o 34.72700 1.208859  168.8894       11.71092 65.79234      -126.1 198.2513       16.60246 139.8138       16.52132 37.59689 1.584105 31.53085 1.884011 6.066044       2.461481 0.10 
1 1 1 -9  4  27 o 71.10904 1.174901  707.5272       23.34195 21.03111      51.2   719.1166       32.20223 694.6965       33.88285 71.63766 1.608917 70.39497 1.722771 1.242699       2.357234 0.07 
1 1 1 -9  4  28 o 47.21568 1.187002  312.3757       15.64603 9.811383      124.7  304.7802       21.47760 320.9644       22.83873 46.57092 1.653292 47.78255 1.713545 -1.211624      2.381094 0.03 
1 1 1 -9  4  29 o 27.48052 2.422813  107.7642       18.41152 41.60398      15.9   92.54283       23.20133 133.6516       30.25728 25.19094 3.381892 30.25520 3.653353 -5.064260      4.978372 0.08 
1 1 1 -9  4  30 o 6.008646 2.236434  3.950940       5.018924 1.954461      75.6   8.026546       7.874496 1.162560       6.513324 7.980645 2.825210 5.816697 2.421603 2.163949       3.721018 0.00 
1 1 1 -9  4  31 o 8.564188 2.271870  10.85104       5.524671 12.56263      -72.5  10.12254       8.799765 11.32501       7.097851 8.683426 2.992468 8.816790 2.660136 -0.1333637     4.003896 0.01 
1 1 1 -9  4  32 o 6.616437 2.291007  5.774798       5.160180 24.68962      57.1   14.73349       8.469273 0.4856364      6.507546 9.901023 2.885647 5.615229 2.383754 4.285794       3.742893 0.01 
1 1 1 -9  4  33 o 24.27791 1.735903  84.75286       11.69694 34.45386      -140.3 91.69726       13.36152 61.97461       24.19908 25.18194 1.913459 19.17573 4.579978 6.006212       4.963620 0.08 
1 1 1 -9  4  34 o 8.150081 2.466004  10.03438       6.093512 8.105532      84.0   6.436244       8.581499 13.69359       8.654014 7.499773 2.893280 9.426896 2.954484 -1.927123      4.135221 0.01 
1 1 1 -9  4  35 o 10.58911 2.659541  17.74287       7.856512 17.42344      -107.3 9.025898       10.81268 27.49209       11.43499 8.401392 3.245941 12.95689 3.182326 -4.555500      4.545693 0.02 
1 1 1 -9  4  36 o 10.46969 3.529984  18.49369       12.23395 12.95742      22.7   18.46696       17.15358 18.52136       17.45316 10.60735 4.090998 10.63134 4.119472 -0.2399826E-01 5.805714 0.01 
1 1 1 -9  4  37 o 11.56965 2.862475  22.22262       9.201563 9.327283      -58.2  25.08315       13.07090 19.41225       12.95582 11.81140 3.619354 10.51533 3.630687 1.296073       5.126559 0.01 
1 1 1 -9  5  1  o 405.1485 4.265512  22942.19       482.8322 208.9880      2.6    23250.01       692.4129 22650.84       673.6301 407.7485 6.078018 402.4663 5.990750 5.282227       8.534130 0.75 
1 1 1 -9  5  2  o 227.7508 2.909783  7247.868       185.1533 93.75600      54.8   7153.811       316.3697 7296.865       228.3425 226.2124 5.005733 228.5046 3.576687 -2.292267      6.152240 0.30 
1 1 1 -9  5  3  o 269.0125 3.370790  10112.95       253.3465 143.6032      -158.8 10200.97       313.0305 9945.822       431.3401 270.1563 4.147255 266.6893 5.788998 3.466980       7.121252 0.50 
1 1 1 -9  5  4  o 586.1513 6.091728  48051.03       997.6106 50.32183      -140.1 49740.29       1463.241 46583.82       1363.684 595.9933 8.787462 576.8232 8.461748 19.17017       12.19921 0.41 
1 1 1 -9  5  5  o 106.5047 2.048678  1584.802       60.96115 57.40847      -170.0 0.000000       0.000000 1584.802       60.96115 ?        ?        106.5047 2.048678 ?              ?        0.09 
1 1 1 -9  5  6  o 355.3691 3.764560  17649.40       373.7703 132.1169      -46.1  18048.73       540.9943 17284.71       517.0035 359.2845 5.389437 351.6051 5.262928 7.679413       7.532891 0.54 
1 1 1 -9  5  7  o 161.2129 1.903430  3631.018       85.73289 253.4536      -72.0  3696.399       123.1432 3569.519       119.4313 162.6485 2.709875 159.8332 2.674486 2.815369       3.807400 0.48 
1 1 1 -9  5  8  o 105.8236 1.445734  1564.496       42.74466 63.83092      -46.9  1533.143       59.66370 1597.559       61.26840 104.7545 2.038574 106.9325 2.050766 -2.177917      2.891613 0.09 
1 1 1 -9  5  9  o 543.3370 7.999303  41326.26       1214.318 223.5125      -154.6 0.000000       0.000000 41326.26       1214.318 ?        ?        543.3370 7.999303 ?              ?        0.84 
1 1 1 -9  5  10 o 181.7248 2.410394  4614.215       122.3807 69.48262      -116.5 4629.161       212.2311 4606.769       149.7930 181.9817 4.174174 181.5688 2.952837 0.4129028      5.113020 0.18 
1 1 1 -9  5  11 o 535.6768 4.993461  40123.86       747.3350 226.0941      35.1   39611.88       1165.510 40481.34       973.8952 531.8746 7.843251 537.8815 6.480593 -6.006897      10.17422 0.85 
1 1 1 -9  5  12 o 23.13007 1.528736  75.07082       9.823772 31.29513      -73.3  0.000000       0.000000 75.07082       9.823772 ?        ?        23.13007 1.528736 ?              ?        0.01 
1 1 1 -9  5  13 o 217.2451 2.435458  6594.954       147.8228 16.32883      -172.5 7593.047       340.1551 6362.573       164.1316 232.9786 5.225769 213.3743 2.753209 19.60422       5.906676 0.06 
1 1 1 -9  5  14 o 125.4014 1.461195  2197.077       51.19430 110.2868      -65.6  2156.621       65.64739 2259.865       81.78240 124.2358 1.891298 127.1678 2.301824 -2.931984      2.979161 0.25 
1 1 1 -9  5  15 o 59.83860 1.447116  500.2914       24.19332 81.91687      -156.8 625.7883       30.16599 274.0448       40.50346 66.92278 1.613366 44.14703 3.307876 22.77575       3.680352 0.11 
1 1 1 -9  5  16 o 95.70118 1.152141  1279.632       30.80589 35.53627      86.1   1309.856       42.93303 1247.558       44.22803 96.81779 1.587178 94.48569 1.675408 2.332092       2.307840 0.09 
1 1 1 -9  5  17 o 91.07523 1.220010  1159.017       31.04377 58.56778      -6.4   1166.062       39.59355 1147.775       50.01546 91.34457 1.551426 90.61410 1.975594 0.7304688      2.511950 0.15 
1 1 1 -9  5  18 o 209.8618 2.116263  6158.830       124.0835 27.44064      -139.8 6428.610       165.9256 5816.525       186.9022 214.3296 2.770897 203.7980 3.282493 10.53160       4.295652 0.20 
1 1 1 -9  5  19 o 130.9966 1.492966  2398.739       54.64124 64.47955      74.1   2390.877       69.72888 2411.249       87.95582 130.7547 1.908730 131.2703 2.398211 -0.5155334     3.065072 0.31 
1 1 1 -9  5  20 o 132.9129 1.517440  2469.711       56.34942 52.88084      150.4  2593.769       74.55365 2304.407       86.05920 136.1756 1.959561 128.3144 2.400553 7.861252       3.098795 0.26 
1 1 1 -9  5  21 o 59.87177 1.745615  501.7604       29.16872 49.41182      16.2   501.7604       29.16872 0.000000       0.000000 59.87177 1.745615 ?        ?        ?              ?        0.12 
1 1 1 -9  5  22 o 137.8646 1.569002  2657.973       60.43481 20.00756      -65.0  2764.031       79.28941 2510.935       93.35933 140.5390 2.019331 133.8877 2.495780 6.651276       3.210392 0.11 
1 1 1 -9  5  23 o 61.58924 1.555447  530.8832       26.74380 45.33020      -117.6 482.0133       39.50552 572.2258       36.33588 58.60444 2.417966 63.90241 2.037808 -5.297970      3.162154 0.11 
1 1 1 -9  5  24 o 28.99995 1.189406  117.7809       9.616467 43.17010      115.9  119.7198       13.34121 115.6840       13.87390 29.20503 1.641643 28.69850 1.738482 0.5065231      2.391089 0.05 
1 1 1 -9  5  25 o 92.79504 1.414739  1204.699       36.67853 42.75065      -98.7  1158.081       42.16116 1349.790       74.38025 90.95644 1.659084 97.99039 2.719465 -7.033943      3.185600 0.15 
1 1 1 -9  5  26 o 66.82016 1.137081  624.4824       21.22802 59.94916      58.0   623.8821       28.96338 625.1791       31.20355 66.75320 1.552982 66.78967 1.673501 -0.3646851E-01 2.283059 0.18 
1 1 1 -9  5  27 o 39.06330 1.199797  213.7530       13.07894 46.19849      -159.6 207.9406       17.85179 220.4878       19.21632 38.47885 1.664475 39.61522 1.740439 -1.136368      2.408237 0.09 
1 1 1 -9  5  28 o 16.99188 2.154504  41.30882       9.998597 30.70275      33.6   38.85869       10.73786 57.28716       27.42137 16.42230 2.412145 19.44594 5.014723 -3.023647      5.564700 0.03 
1 1 1 -9  5  29 o 38.87472 1.212416  212.0926       13.15220 13.94747      -131.3 221.7034       18.22894 201.6573       18.99472 39.66979 1.648306 37.79871 1.803849 1.871078       2.443519 0.04 
1 1 1 -9  5  30 o 39.35436 1.621757  218.6179       17.79336 30.04753      6.6    231.2671       43.91390 216.1333       19.46260 39.45287 4.040972 39.08646 1.786958 0.3664169      4.418447 0.09 
1 1 1 -9  5  31 o 25.89874 1.475517  94.94543       10.63244 10.43938      -123.6 105.1683       17.30755 88.74884       13.47492 27.01145 2.315707 24.91324 1.951473 2.098211       3.028324 0.02 
1 1 1 -9  5  32 o 14.02659 1.758270  28.44320       6.739478 20.59063      153.2  38.36478       10.18804 20.72347       8.986720 16.14408 2.325749 11.66764 2.793813 4.476437       3.635176 0.03 
1 1 1 -9  5  33 o 19.28693 2.206454  54.71255       11.67591 3.716953      -41.6  54.71255       11.67591 0.000000       0.000000 19.28693 2.206454 ?        ?        ?              ?        0.01 
1 1 1 -9  5  34 o 16.43554 2.176836  40.27644       9.750323 15.70948      -138.7 49.08687       11.23521 13.39689       19.62427 18.12094 2.268749 10.50171 4.269256 7.619233       4.834643 0.03 
1 1 1 -9  5  35 o 11.72800 2.963672  22.26965       9.713521 3.064833      -19.6  27.92744       11.74542 10.02657       17.27787 13.00363 3.243818 9.514025 3.951075 3.489604       5.112079 0.00 
1 1 1 -9  5  36 o 12.23128 3.089524  24.95553       10.55922 9.319420      49.6   35.24762       13.36875 7.885720       17.21683 14.37894 3.384395 9.031901 3.857141 5.347037       5.131439 0.01 
1 1 1 -9  5  37 o 6.477601 2.848193  0.4500274      9.961248 3.250221      -22.3  -22.08902      17.39092 11.45532       12.15222 6.271886 3.057943 8.810703 3.430877 -2.538817      4.595860 0.00 
1 1 1 -9  6  1  o 272.6283 3.411968  10386.31       259.8882 52.75967      42.9   10833.84       468.5511 10187.44       312.3376 278.3459 6.025060 269.9853 4.140697 8.360596       7.310726 0.17 
1 1 1 -9  6  2  o 574.6626 5.972816  46179.17       958.9653 79.69968      4.0    47071.31       1384.213 45355.81       1329.788 579.8803 8.543850 569.2404 8.361338 10.63995       11.95447 0.51 
1 1 1 -9  6  3  o 148.8340 2.551391  3095.050       106.0938 95.29424      -138.8 0.000000       0.000000 3095.050       106.0938 ?        ?        148.8340 2.551391 ?              ?        0.18 
1 1 1 -9  6  4  o 261.7532 2.848477  9573.463       208.3126 150.5733      114.2  9740.021       299.8949 9418.172       289.5732 263.9874 4.066072 259.5914 3.992613 4.395996       5.698587 0.46 
1 1 1 -9  6  5  f 335.1060 4.116971  15695.11       385.4525 149.9888      -18.3  15772.57       474.6670 15545.12       660.4846 335.8889 5.058044 333.3358 7.092019 2.553070       8.710943 0.55 
1 1 1 -9  6  6  o 344.2504 3.653943  16561.70       351.4366 30.11414      -133.9 16919.70       508.1768 16233.54       486.5416 347.8775 5.228506 340.7570 5.110511 7.120514       7.311265 0.14 
1 1 1 -9  6  7  o 212.8511 2.746159  6330.435       163.3099 85.48220      41.4   6370.814       201.1840 6252.423       279.6336 213.5163 3.372498 211.4872 4.732542 2.029099       5.811255 0.23 
1 1 1 -9  6  8  o 229.8469 2.934225  7382.072       188.4269 282.3912      168.4  7461.719       233.1561 7232.110       319.9279 231.0670 3.611587 227.4391 5.034729 3.627884       6.196132 0.66 
1 1 1 -9  6  9  o 400.0891 4.212593  22374.74       470.8874 163.0930      -162.3 21967.33       653.3823 22815.03       679.2408 396.3143 5.900881 403.8788 6.019521 -7.564514      8.429415 0.67 
1 1 1 -9  6  10 o 149.7137 2.084381  3131.652       87.18652 31.63921      -49.3  0.000000       0.000000 3131.652       87.18652 ?        ?        149.7137 2.084381 ?              ?        0.07 
1 1 1 -9  6  11 o 200.2991 2.260873  5605.694       126.5220 72.79577      -1.4   5713.882       257.0242 5571.094       145.3524 202.1584 4.550630 199.6731 2.605504 2.485214       5.243747 0.22 
1 1 1 -9  6  12 o 310.8644 3.343203  13506.70       290.3652 143.9718      168.9  16209.70       698.6333 12942.29       319.2444 340.2127 7.350010 304.2792 3.755261 35.93347       8.253765 0.61 
1 1 1 -9  6  13 o 25.31634 1.238631  89.75482       8.734406 97.04192      -180.0 58.61328       11.01116 142.6019       14.34410 20.38783 1.957095 31.90698 1.614323 -11.51916      2.536978 0.05 
1 1 1 -9  6  14 o 89.70152 1.044857  1124.125       26.18591 72.24645      -108.0 1162.816       35.52664 1078.102       38.74758 91.22932 1.393827 87.84161 1.578823 3.387711       2.106048 0.13 
1 1 1 -9  6  15 o 253.4507 2.262232  8978.200       160.1922 43.15438      115.7  9150.858       230.0922 8815.791       223.1589 255.8093 3.219399 251.0853 3.181135 4.723984       4.525942 0.25 
1 1 1 -9  6  16 o 243.1370 2.675619  8266.155       181.7550 106.4205      76.5   8443.389       213.3654 7797.387       347.0009 245.6882 3.108342 235.8146 5.266828 9.873627       6.115657 0.57 
1 1 1 -9  6  17 o 126.7792 1.459004  2246.208       51.67914 79.04073      -158.7 2383.773       68.91286 2069.426       78.12083 130.5861 1.888829 121.6521 2.298457 8.933975       2.974992 0.28 
1 1 1 -9  6  18 o 99.01926 1.275665  1370.246       35.29126 35.30231      67.0   1384.144       45.07767 1348.239       56.72478 99.50755 1.621417 98.18805 2.067775 1.319496       2.627677 0.13 
1 1 1 -9  6  19 o 116.8906 1.401854  1909.848       45.78183 71.15564      -135.3 2041.482       60.90057 1738.789       69.42413 120.8281 1.804026 111.4822 2.228918 9.345848       2.867504 0.31 
1 1 1 -9  6  20 o 49.98285 1.119112  349.1493       15.62807 51.62078      100.9  402.2543       19.67860 258.4554       25.71671 53.64513 1.312965 42.92527 2.151185 10.71986       2.520213 0.10 
1 1 1 -9  6  21 o 36.01573 1.151904  181.4829       11.57605 59.28992      -36.7  171.0980       13.61238 208.6143       22.00237 34.95583 1.396621 38.55786 2.049788 -3.602028      2.480360 0.09 
1 1 1 -9  6  22 o 51.68889 2.035325  374.5039       29.33540 46.84945      -167.8 0.000000       0.000000 374.5039       29.33540 ?        ?        51.68889 2.035325 ?              ?        0.09 
1 1 1 -9  6  23 o 114.8073 1.423499  1843.250       45.66016 77.66383      164.8  1859.194       57.89209 1817.007       74.27277 115.2661 1.797658 113.8842 2.334293 1.381866       2.946268 0.33 
1 1 1 -9  6  24 o 14.63385 1.612336  30.32650       6.482992 31.65661      30.6   36.38795       9.557576 25.16089       8.823079 15.96601 2.201101 13.18104 2.487012 2.784972       3.321156 0.02 
1 1 1 -9  6  25 o 55.03658 1.501628  424.1922       23.06845 27.55579      -95.3  424.1922       23.06845 0.000000       0.000000 55.03658 1.501628 ?        ?        ?              ?        0.06 
1 1 1 -9  6  26 o 32.33158 1.305789  146.5115       11.77108 48.13794      157.6  147.8845       14.98399 144.2984       19.02355 32.45032 1.658211 31.99652 2.140340 0.4538040      2.707530 0.07 
1 1 1 -9  6  27 o 66.75757 1.307385  624.0082       24.38456 21.32477      -64.8  622.7997       28.83308 627.0438       45.69520 66.66181 1.548115 66.68017 2.457007 -0.1835632E-01 2.904056 0.07 
1 1 1 -9  6  28 o 19.95631 1.416790  56.13087       7.848077 57.59499      37.8   76.09602       11.76033 40.10101       10.53776 23.19277 1.829725 16.70050 2.321084 6.492270       2.955559 0.07 
1 1 1 -9  6  29 o 13.21833 1.778721  25.04233       6.402372 30.59058      -115.4 23.85422       9.914340 25.89221       8.385195 12.68844 2.864752 13.33202 2.336272 -0.6435814     3.696616 0.03 
1 1 1 -9  6  30 o 24.53705 1.498139  85.08101       10.22140 13.65074      -174.6 90.99816       16.70219 81.53800       12.92419 25.15893 2.405384 23.92295 1.950563 1.235977       3.096865 0.02 
1 1 1 -9  6  31 o 8.924989 3.957387  -3.789549      19.61940 19.87581      171.6  -0.2209546     32.16208 -5.904518      24.75982 11.63175 5.116024 9.820197 4.394022 1.811557       6.743969 0.01 
1 1 1 -9  6  32 o 10.08218 2.154952  15.17436       5.886109 17.16231      -3.9   13.89742       9.207653 16.05680       7.654354 9.669248 3.049895 10.28372 2.648162 -0.6144753     4.039136 0.02 
1 1 1 -9  6  33 o 15.77534 1.751887  36.10685       7.591339 26.06397      140.9  31.30061       10.33342 41.74205       11.18912 14.32662 2.680097 16.68943 2.474463 -2.362807      3.647724 0.04 
1 1 1 -9  6  34 o 22.45001 2.742431  77.32827       16.84471 14.47924      11.7   107.1811       21.43998 29.18052       27.22825 26.27395 2.972876 13.08533 5.123912 13.18862       5.923890 0.03 
1 1 1 -9  6  35 o 7.245426 2.767509  6.502689       7.798386 6.443958      117.0  0.2306638      10.71838 13.55725       11.36738 6.776180 2.967700 9.406051 3.387189 -2.629871      4.503364 0.01 
1 1 1 -9  6  36 o 17.57860 2.366231  47.78148       11.32636 10.96800      -96.4  70.43217       14.30986 9.790316       18.53258 21.31615 2.447118 9.409699 4.009642 11.90645       4.697405 0.02 
1 1 1 -9  6  37 o 8.992338 3.071155  13.22608       9.262994 7.300877      -133.8 1.295702       13.48182 23.89409       12.74861 7.408433 3.282950 11.52209 3.582131 -4.113652      4.858953 0.01 
1 1 1 -9  7  1  o 485.8938 5.865180  33012.33       796.2207 201.5714      -67.0  33343.71       1395.556 32852.40       969.4995 487.8522 10.23878 484.6024 7.160629 3.249725       12.49429 0.75 
1 1 1 -9  7  2  o 572.4219 5.951777  45819.12       951.8615 101.4199      131.8  46730.80       1374.713 44979.49       1319.269 577.7870 8.515953 566.8820 8.329712 10.90509       11.91241 0.58 
1 1 1 -9  7  3  o 666.2845 6.907385  62100.57       1285.832 182.2760      -103.8 63368.44       1858.535 60936.51       1780.834 672.5679 9.890629 659.5778 9.663771 12.99005       13.82798 0.81 
1 1 1 -9  7  4  o 319.8347 3.420805  14294.90       305.6784 251.5066      4.5    14485.94       438.5712 14114.41       426.2799 321.9078 4.876382 317.7563 4.801642 4.151489       6.843601 0.71 
1 1 1 -9  7  5  o 67.78849 1.219429  641.9661       23.09529 71.08238      148.8  617.9752       32.51549 666.3932       32.80983 66.48513 1.751998 69.06470 1.700345 -2.579567      2.441448 0.06 
1 1 1 -9  7  6  o 225.7174 3.542153  7119.980       223.3794 52.74546      -35.1  7119.980       223.3794 0.000000       0.000000 225.7174 3.542153 ?        ?        ?              ?        0.15 
1 1 1 -9  7  7  o 35.02163 2.436488  172.1994       23.69163 119.1963      90.7   0.000000       0.000000 172.1994       23.69163 ?        ?        35.02163 2.436488 ?              ?        0.06 
1 1 1 -9  7  8  o 279.5204 3.025882  10917.99       236.3068 48.13473      -87.4  10491.44       321.2814 11420.69       348.7872 273.9665 4.197370 285.8350 4.367514 -11.86850      6.057482 0.19 
1 1 1 -9  7  9  o 394.8492 3.722817  21790.23       410.6897 122.3286      173.7  22408.52       668.8062 21415.97       520.3501 400.2527 5.980744 391.3812 4.758662 8.871552       7.642916 0.57 
1 1 1 -9  7  10 o 222.4372 3.492566  6915.201       217.0516 185.3931      -88.8  0.000000       0.000000 6915.201       217.0516 ?        ?        222.4372 3.492566 ?              ?        0.53 
1 1 1 -9  7  11 o 321.1228 3.966376  14415.35       355.8573 63.07325      -153.5 15090.61       647.5040 14123.13       425.9524 328.3108 7.059055 317.8003 4.797290 10.51050       8.534884 0.31 
1 1 1 -9  7  12 o 133.4198 1.927228  2487.163       71.83964 118.6283      158.4  0.000000       0.000000 2487.163       71.83964 ?        ?        133.4198 1.927228 ?              ?        0.27 
1 1 1 -9  7  13 o 370.6921 3.506160  19210.84       363.1248 51.10184      -17.4  19947.94       596.4772 18776.79       457.7181 377.5010 5.655421 366.3910 4.471389 11.10999       7.209515 0.34 
1 1 1 -9  7  14 o 126.5095 1.237767  2236.060       43.74948 59.45150      63.3   2296.976       59.22517 2162.895       64.90663 128.2146 1.653324 124.4123 1.867304 3.802353       2.494053 0.16 
1 1 1 -9  7  15 o 265.6967 2.362965  9868.012       175.4100 82.08198      75.2   10518.51       263.0507 9347.154       235.3832 274.2174 3.433472 258.5154 3.258953 15.70200       4.733868 0.48 
1 1 1 -9  7  16 o 243.4167 2.187435  8283.319       148.7635 52.78934      -100.9 8533.793       215.5330 8055.432       205.5861 246.9742 3.123570 239.9590 3.066521 7.015274       4.377241 0.35 
1 1 1 -9  7  17 o 141.6976 2.002723  2807.214       79.28561 82.19911      -61.0  2807.214       79.28561 0.000000       0.000000 141.6976 2.002723 ?        ?        ?              ?        0.37 
1 1 1 -9  7  18 o 141.7489 1.575281  2808.771       62.38620 25.00043      18.4   2931.898       82.32915 2642.726       95.60711 144.7895 2.035194 137.4251 2.490080 7.364395       3.215978 0.13 
1 1 1 -9  7  19 o 115.6677 1.391441  1870.131       44.96636 54.07457      -85.6  1948.444       58.72211 1759.112       69.91686 118.0416 1.780556 112.1278 2.231813 5.913826       2.855060 0.24 
1 1 1 -9  7  20 o 100.7556 1.304156  1419.023       36.71214 75.83087      127.6  1471.396       47.33438 1339.956       58.15922 102.5789 1.651612 97.85792 2.127217 4.720947       2.693116 0.29 
1 1 1 -9  7  21 o 57.91848 1.506466  469.3710       24.35670 19.24067      91.7   457.9509       37.34671 477.8236       32.13006 57.14295 2.344240 58.40468 1.971861 -1.261730      3.063282 0.05 
1 1 1 -9  7  22 o 66.42551 1.503392  617.0428       27.90089 57.10042      79.1   610.0565       32.98821 634.6000       52.29527 66.00948 1.790370 67.21883 2.790656 -1.209343      3.315597 0.14 
1 1 1 -9  7  23 o 110.4172 1.581980  1705.519       48.80323 41.96621      -166.4 1638.950       64.96658 1791.739       73.93658 108.1776 2.149522 113.0808 2.340235 -4.903244      3.177601 0.18 
1 1 1 -9  7  24 o 49.95970 1.233268  349.0327       17.21425 14.70898      -42.8  356.6512       20.27813 329.3793       32.56931 50.47221 1.439490 48.40287 2.416027 2.069340       2.812351 0.03 
1 1 1 -9  7  25 o 43.98883 1.116045  270.7589       13.70516 75.28122      -130.1 269.6013       18.27788 272.2457       20.71394 43.86599 1.493554 44.06310 1.685694 -0.1971054     2.252169 0.14 
1 1 1 -9  7  26 o 95.40276 1.381004  1274.028       36.81007 64.87816      10.9   1267.619       44.64509 1287.636       65.05203 95.11651 1.679991 95.67725 2.435536 -0.5607452     2.958751 0.28 
1 1 1 -9  7  27 o 38.52087 1.265437  208.0021       13.60059 16.98524      103.9  206.7348       16.99379 210.2602       22.68416 38.36522 1.588849 38.61226 2.110773 -0.2470360     2.641932 0.03 
1 1 1 -9  7  28 o 59.41133 1.318267  494.8950       21.88183 6.857872      -170.7 529.9984       25.92434 407.9227       40.80597 61.44717 1.510063 53.54887 2.736561 7.898300       3.125549 0.03 
1 1 1 -9  7  29 o 10.62969 2.127646  16.53706       6.098078 20.10835      153.4  7.883324       10.69902 20.70104       7.421583 8.595393 3.251330 11.88729 2.317912 -3.291896      3.992976 0.02 
1 1 1 -9  7  30 o 27.85704 1.270443  109.2891       9.861799 18.34086      -84.4  102.8524       13.78085 116.0452       14.11866 26.90093 1.844739 28.59883 1.775751 -1.697905      2.560538 0.04 
1 1 1 -9  7  31 o 45.43914 1.237531  290.9650       15.69612 4.224219      70.9   271.6294       20.47649 318.5138       24.44147 43.74192 1.678625 47.29005 1.853483 -3.548126      2.500636 0.02 
1 1 1 -9  7  32 o 26.40026 2.354896  101.9967       17.18748 17.81881      106.1  120.5031       23.18924 79.43683       25.60319 28.34618 2.972215 22.14766 4.292682 6.198521       5.221224 0.05 
1 1 1 -9  7  33 o 14.62728 2.298262  31.99198       9.082963 7.582414      54.9   36.08337       10.19705 16.27755       19.98427 15.49313 2.436044 11.12891 4.380122 4.364217       5.011963 0.01 
1 1 1 -9  7  34 o 23.44263 1.797467  80.20031       11.68295 11.82793      118.7  92.09335       14.32913 56.61700       20.17788 24.95737 2.073708 18.12626 4.082746 6.831114       4.579201 0.03 
1 1 1 -9  7  35 o 12.49255 2.600535  24.66611       8.781082 15.84982      -93.2  29.82383       12.03904 18.80302       12.83588 13.36999 3.254102 10.61242 3.615451 2.757571       4.864223 0.02 
1 1 1 -9  7  36 o 9.888861 3.998802  14.69466       17.11169 9.360900      91.3   0.000000       0.000000 14.69466       17.11169 ?        ?        9.888861 3.998802 ?              ?        0.01 
1 1 1 -9  8  1  o 227.3447 2.527261  7221.559       160.5262 63.81360      -48.9  7298.665       229.5346 7147.744       224.5829 228.5335 3.594906 226.1593 3.554278 2.374176       5.055317 0.18 
1 1 1 -9  8  2  o 143.8290 2.061930  2890.199       82.85739 75.04114      -95.4  2665.969       136.1417 3022.120       104.4243 138.0753 3.532001 147.0701 2.541361 -8.994797      4.351270 0.14 
1 1 1 -9  8  3  o 155.2538 1.870014  3367.521       81.11436 57.16568      5.1    3475.737       118.0745 3270.807       111.6232 157.7200 2.679530 153.0006 2.611264 4.719391       3.741467 0.12 
1 1 1 -9  8  4  o 416.7098 4.380611  24271.77       510.0107 66.42871      -52.9  24670.79       734.3983 23900.06       708.8101 419.9937 6.258612 413.3907 6.137033 6.603027       8.765466 0.35 
1 1 1 -9  8  5  o 135.4233 3.373857  2562.844       127.6529 192.6226      43.1   0.000000       0.000000 2562.844       127.6529 ?        ?        135.4233 3.373857 ?              ?        0.33 
1 1 1 -9  8  6  o 192.3277 2.536884  5168.389       136.3180 130.2571      19.0   5022.327       162.7708 5511.452       249.4560 189.5812 3.073055 198.5636 4.496591 -8.982407      5.446374 0.33 
1 1 1 -9  8  7  o 294.9617 4.487211  12162.17       369.7882 161.6707      -29.7  12162.17       369.7882 0.000000       0.000000 294.9617 4.487211 ?        ?        ?              ?        0.55 
1 1 1 -9  8  8  o 62.25316 1.642707  541.8117       28.54649 108.4648      86.3   0.000000       0.000000 541.8117       28.54649 ?        ?        62.25316 1.642707 ?              ?        0.10 
1 1 1 -9  8  9  o 247.5907 2.428686  8565.438       168.0028 133.3623      41.2   9292.854       287.6054 8188.662       206.9891 257.8391 3.992430 242.0675 3.060555 15.77161       5.030556 0.45 
1 1 1 -9  8  10 o 104.5574 1.696073  1527.372       49.54619 111.9710      -167.6 1339.669       81.49384 1637.437       62.40417 97.86404 2.983998 108.2560 2.063246 -10.39192      3.627841 0.18 
1 1 1 -9  8  11 o 70.79694 1.132127  700.2244       22.39342 83.33122      -141.3 711.2300       37.11823 693.9264       28.07902 71.32295 1.864317 70.47654 1.426023 0.8464127      2.347172 0.10 
1 1 1 -9  8  12 o 435.6298 4.575139  26542.84       556.8429 65.23634      41.9   26965.31       801.2526 26148.19       774.4221 438.8040 6.535640 432.1241 6.414435 6.679840       9.157487 0.46 
1 1 1 -9  8  13 o 115.9597 1.574345  1878.780       51.00560 41.36906      18.6   1951.561       75.75841 1818.435       68.98242 118.1720 2.294591 114.0728 2.164441 4.099266       3.154355 0.10 
1 1 1 -9  8  14 o 228.7064 2.262898  7310.734       144.5953 144.5630      -1.9   7233.594       225.6056 7364.513       188.3715 227.4111 3.550809 229.5056 2.937724 -2.094498      4.608521 0.61 
1 1 1 -9  8  15 o 60.97652 1.189604  519.5029       20.26637 100.9649      -5.0   422.0916       25.23358 696.5292       34.01678 54.93384 1.645956 70.59814 1.724603 -15.66430      2.383994 0.17 
1 1 1 -9  8  16 o 54.94120 1.054546  421.7592       16.18731 26.58191      -111.3 397.5325       19.70354 472.0611       28.39150 53.33682 1.322228 58.08862 1.751390 -4.751801      2.194459 0.04 
1 1 1 -9  8  17 o 94.29943 1.158983  1242.625       30.53493 61.04116      50.1   1255.699       41.69046 1227.497       44.84803 94.78115 1.574360 93.70558 1.713038 1.075569       2.326609 0.21 
1 1 1 -9  8  18 o 30.79983 1.336629  132.8384       11.47453 2.291271      173.9  175.2498       14.91433 71.32085       17.96230 35.37489 1.512521 22.37561 2.944671 12.99928       3.310409 0.00 
1 1 1 -9  8  19 f 156.9798 2.166566  3447.856       95.02250 73.62267      72.3   3447.856       95.02250 0.000000       0.000000 156.9798 2.166566 ?        ?        ?              ?        0.42 
1 1 1 -9  8  20 o 150.5799 2.155577  3173.133       90.68623 46.07446      125.5  2771.004       137.5542 3482.290       120.6093 140.5102 3.503928 157.6589 2.738114 -17.14867      4.446884 0.28 
1 1 1 -9  8  21 o 77.61086 1.538019  842.3087       33.34993 93.43070      -106.7 844.3146       39.82905 837.6032       61.00193 77.68635 1.835035 77.24792 2.831270 0.4384232      3.373936 0.28 
1 1 1 -9  8  22 o 55.74854 1.161091  434.4512       18.08468 40.35463      87.9   405.7614       21.26714 509.3753       34.36815 53.84905 1.414805 60.28753 2.043365 -6.438473      2.485360 0.09 
1 1 1 -9  8  23 o 61.65671 1.191834  531.5040       20.53085 63.21050      -9.9   533.5975       24.66593 526.7820       37.04322 61.76665 1.429330 61.28495 2.166846 0.4817009      2.595806 0.15 
1 1 1 -9  8  24 f 66.62782 1.425337  621.0563       26.53285 8.368723      -130.9 613.0379       34.17387 633.2258       42.10019 66.13725 1.851249 67.16708 2.246614 -1.029839      2.911081 0.02 
1 1 1 -9  8  25 o 60.76636 1.271535  516.5613       21.58750 44.36421      -152.0 530.0593       25.28573 480.2738       41.45896 61.54047 1.470631 58.41444 2.546432 3.126038       2.940590 0.12 
1 1 1 -9  8  26 o 56.99323 1.307587  454.6610       20.82115 66.32243      66.9   469.1802       24.12281 412.2431       41.23168 57.85954 1.493500 54.02082 2.740820 3.838726       3.121320 0.18 
1 1 1 -9  8  27 o 35.14773 1.188893  173.1692       11.65803 33.73591      158.1  165.9957       15.50884 182.4887       17.67701 34.35998 1.620095 36.00949 1.762391 -1.649517      2.393894 0.07 
1 1 1 -9  8  28 o 32.38746 1.500217  147.5954       13.53819 36.33829      -42.1  144.4130       20.89697 149.8972       17.77215 31.86570 2.364032 32.55684 1.962948 -0.6911392     3.072754 0.08 
1 1 1 -9  8  29 o 57.30439 1.197143  460.7226       19.16659 18.79645      -124.9 445.8689       24.56708 483.8260       30.63894 56.26583 1.564299 58.51038 1.876688 -2.244545      2.443151 0.08 
1 1 1 -9  8  30 o 14.82643 1.629246  31.40432       6.637841 10.18711      104.4  20.94700       9.827414 40.17782       9.001514 11.80690 2.979555 16.71733 1.964710 -4.910428      3.569010 0.01 
1 1 1 -9  8  31 o 5.530080 2.130595  2.976593       4.649157 13.26835      -44.3  5.610901       7.587863 1.393220       5.882714 7.197111 2.734480 5.577710 2.309945 1.619401       3.579556 0.01 
1 1 1 -9  8  32 o 11.04816 2.686960  18.66827       8.213017 10.42664      -167.8 14.40437       8.809499 46.99466       22.70614 9.756800 2.967765 16.67222 4.682716 -6.915419      5.543957 0.01 
1 1 1 -9  8  33 o 30.25308 1.975955  133.3590       16.61018 21.70404      67.4   173.6418       23.35196 92.10706       23.63121 34.15831 2.463447 23.96651 3.643755 10.19180       4.398355 0.07 
1 1 1 -9  8  34 f 20.29153 1.891193  60.58785       10.59819 9.855128      -53.8  71.86441       12.71175 34.87890       19.19372 21.99073 2.094228 13.89583 4.406010 8.094905       4.878392 0.02 
1 1 1 -9  8  35 o 12.06014 3.572398  25.20090       12.89107 16.82588      -153.0 49.90098       18.98816 4.083231       17.55726 16.56943 4.119310 8.662872 3.796010 7.906555       5.601643 0.02 
1 1 1 -9  8  36 o 9.090938 3.397699  12.94994       11.60790 7.827024      58.0   7.741757       16.54320 18.00102       16.29178 8.798014 3.769646 10.30908 3.983991 -1.511070      5.484744 0.01 
1 1 1 -9  9  2  o 460.8058 4.828689  29684.87       621.6674 49.43675      -16.2  30551.13       905.8074 28913.51       854.7531 467.2989 6.937935 454.6226 6.729439 12.67633       9.665418 0.29 
1 1 1 -9  9  3  o 554.7036 6.669116  43044.56       1033.570 218.1205      -16.1  43592.99       1283.516 42032.94       1743.201 558.0191 8.232683 547.4024 11.39804 10.61670       14.06031 0.83 
1 1 1 -9  9  4  o 104.7140 3.035184  1533.505       88.70378 136.9028      171.9  1533.505       88.70378 0.000000       0.000000 104.7140 3.035184 ?        ?        ?              ?        0.19 
1 1 1 -9  9  5  o 175.2771 2.881737  4292.918       141.1206 66.57994      -102.0 0.000000       0.000000 4292.918       141.1206 ?        ?        175.2771 2.881737 ?              ?        0.16 
1 1 1 -9  9  6  o 348.9743 4.278795  17023.43       417.1821 145.5585      -179.7 16765.18       503.0377 17592.34       746.6143 346.2639 5.199749 354.5177 7.537850 -8.253784      9.157324 0.58 
1 1 1 -9  9  7  o 189.5482 2.168688  5019.909       114.8491 11.20645      -157.9 5053.274       163.8949 4987.719       160.9864 190.1601 3.084859 188.9234 3.049949 1.236755       4.338035 0.03 
1 1 1 -9  9  8  o 397.0243 4.181945  22035.12       463.8805 20.24470      120.4  21045.12       884.0669 22411.24       544.9213 387.6263 8.163211 400.3489 4.871742 -12.72260      9.506413 0.12 
1 1 1 -9  9  9  o 634.7650 7.612627  56428.20       1350.076 132.3185      61.0   55620.20       1627.902 58208.27       2416.238 629.8279 9.251146 642.9927 13.45002 -13.16479      16.32442 0.78 
1 1 1 -9  9  10 o 369.7061 3.916333  19108.10       404.5266 117.3701      54.6   19492.30       585.0488 18756.16       559.9502 373.2584 5.610115 366.1558 5.473596 7.102600       7.837961 0.61 
1 1 1 -9  9  11 o 123.8294 2.255740  2142.659       78.04114 13.80812      -66.0  0.000000       0.000000 2142.659       78.04114 ?        ?        123.8294 2.255740 ?              ?        0.03 
1 1 1 -9  9  12 o 157.4267 1.698897  3462.784       74.72334 30.69266      52.8   3496.883       121.0662 3441.801       94.97141 158.1742 2.739533 156.9390 2.165964 1.235199       3.492340 0.10 
1 1 1 -9  9  13 o 188.2601 2.494760  4953.861       131.2193 30.56133      -21.9  0.000000       0.000000 4953.861       131.2193 ?        ?        188.2601 2.494760 ?              ?        0.13 
1 1 1 -9  9  14 o 102.9603 1.445596  1481.252       41.58411 24.33674      -90.1  1330.522       54.11873 1698.531       64.97659 97.57038 1.985266 110.2378 2.109675 -12.66740      2.896897 0.07 
1 1 1 -9  9  15 o 183.7731 2.121925  4721.245       108.9489 43.76836      -130.1 4955.514       159.5096 4516.378       149.1642 188.2069 3.033476 179.6798 2.971354 8.527100       4.246284 0.22 
1 1 1 -9  9  16 o 75.31669 1.048797  792.6199       22.06955 92.03679      107.9  752.8173       29.25333 845.2015       33.62302 73.39395 1.426607 77.76408 1.547558 -4.370125      2.104790 0.23 
1 1 1 -9  9  17 o 144.3728 1.589445  2913.745       64.11238 31.80855      -54.5  2944.748       82.56705 2866.667       101.7445 145.1068 2.036612 143.1247 2.544401 1.982101       3.259105 0.17 
1 1 1 -9  9  18 o 106.2975 1.324793  1579.309       39.34431 29.21546      -111.9 1563.316       49.50301 1606.738       64.82945 105.7404 1.675636 107.1671 2.165210 -1.426697      2.737863 0.12 
1 1 1 -9  9  19 o 106.7759 1.750012  1594.423       52.20653 117.3718      157.1  1578.384       86.68993 1603.550       65.39475 106.0929 2.927432 107.0481 2.186518 -0.9552231     3.653864 0.45 
1 1 1 -9  9  20 o 13.62010 2.077956  26.55244       7.657299 97.25609      10.5   26.55244       7.657299 0.000000       0.000000 13.62010 2.077956 ?        ?        ?              ?        0.06 
1 1 1 -9  9  21 o 105.2022 1.350101  1547.373       39.68277 53.00461      -166.7 1611.381       50.92454 1448.417       63.31844 107.3299 1.698227 101.7093 2.228225 5.620605       2.801600 0.22 
1 1 1 -9  9  22 o 110.8625 1.394088  1718.704       43.18031 61.22592      -34.1  1672.723       53.08743 1808.598       74.22726 109.3380 1.737839 113.6179 2.338330 -4.279861      2.913396 0.26 
1 1 1 -9  9  23 o 157.8797 1.934393  3490.303       85.32610 36.14109      121.5  3636.243       100.1300 3103.295       163.0561 161.0851 2.224837 148.2674 3.939723 12.81770       4.524524 0.23 
1 1 1 -9  9  24 o 83.45797 1.292758  974.2676       30.14364 37.24002      79.6   981.8616       36.60073 958.2571       53.14469 83.75749 1.564067 82.62144 2.304521 1.136047       2.785161 0.13 
1 1 1 -9  9  25 o 62.53418 1.269071  547.1317       22.17247 41.75537      179.1  549.3275       25.95190 541.1967       42.66657 62.64175 1.482840 62.01194 2.467571 0.6298065      2.878840 0.12 
1 1 1 -9  9  26 o 25.09334 1.619882  88.62324       11.29603 24.04730      -90.2  87.28603       12.19136 96.73727       30.03106 24.88504 1.764941 25.67808 4.340511 -0.7930412     4.685622 0.03 
1 1 1 -9  9  27 o 48.52137 1.798425  331.2975       24.33795 12.90520      112.0  359.0274       32.53786 296.0782       36.66948 50.39498 2.317153 45.59898 2.893238 4.796005       3.706754 0.04 
1 1 1 -9  9  28 o 21.70004 1.743130  66.69924       10.47937 34.22134      -11.4  69.26604       11.28432 50.60909       28.25265 22.09839 1.844503 18.16912 5.263252 3.929272       5.577097 0.05 
1 1 1 -9  9  29 o 14.83138 1.651754  31.37894       6.728436 16.61508      175.3  21.81280       9.647847 40.43740       9.388350 12.09437 2.893958 16.77913 2.044851 -4.684758      3.543503 0.02 
1 1 1 -9  9  30 o 4.742328 1.954947  1.008635       4.187281 3.381317      -92.2  -6.647021      7.399487 4.615094       5.078680 4.817812 2.245928 6.225245 2.260985 -1.407434      3.186887 0.00 
1 1 1 -9  9  31 o 12.55670 2.543417  23.66121       8.616632 15.54326      126.4  22.93106       9.312736 28.00481       22.71410 12.29319 2.777184 13.56609 4.798691 -1.272899      5.544383 0.02 
1 1 1 -9  9  32 o 11.94927 1.849213  20.94229       5.974386 8.025631      -50.5  22.37410       8.817389 19.72702       8.123336 12.09083 2.680569 11.36063 2.613711 0.7302046      3.743920 0.01 
1 1 1 -9  9  33 o 15.41377 1.849779  34.83906       7.807030 16.91890      -41.4  32.39551       11.50448 36.92486       10.62903 14.35340 2.966910 15.57303 2.529651 -1.219628      3.898935 0.03 
1 1 1 -9  9  34 o 14.24163 2.914241  32.38887       11.20460 20.66985      101.0  0.000000       0.000000 32.38887       11.20460 ?        ?        14.24163 2.914241 ?              ?        0.03 
1 1 1 -9  9  35 o 17.98227 2.214561  49.28911       10.89135 8.806521      -120.6 65.95482       13.49487 18.15174       18.44580 20.70674 2.375601 10.60594 4.197599 10.10080       4.823207 0.02 
1 1 1 -9  9  36 o 15.95517 4.055974  47.96208       18.11678 7.029386      -69.2  47.96208       18.11678 0.000000       0.000000 15.95517 4.055974 ?        ?        ?              ?        0.01 
1 1 1 -9  10 1  o 349.5754 3.716764  17079.24       363.0084 97.81142      -51.1  16971.75       510.2053 17189.43       516.5972 348.3920 5.241625 350.6170 5.273612 -2.225006      7.435431 0.43 
1 1 1 -9  10 2  o 214.7249 2.782689  6442.606       166.9391 117.8228      -146.5 6409.287       203.9576 6510.235       290.5773 214.1547 3.408800 215.7915 4.819662 -1.636780      5.903309 0.34 
1 1 1 -9  10 3  o 365.0889 3.869031  18629.65       394.6496 157.2834      -18.8  18875.99       566.0178 18396.61       550.5417 367.3958 5.514231 362.7062 5.432808 4.689606       7.740940 0.63 
1 1 1 -9  10 4  o 220.1629 2.459543  6772.720       151.2898 44.59846      145.7  6781.050       214.4098 6764.461       213.5052 220.2744 3.483933 220.0051 3.473481 0.2693024      4.919641 0.14 
1 1 1 -9  10 5  o 292.6656 3.643426  11971.19       297.9151 194.1645      -164.9 12300.51       531.4922 11820.32       359.7413 296.5111 6.415717 290.7815 4.428051 5.729553       7.795451 0.64 
1 1 1 -9  10 6  o 317.2635 4.813107  14073.76       426.6350 130.4747      -62.9  14073.76       426.6350 0.000000       0.000000 317.2635 4.813107 ?        ?        ?              ?        0.53 
1 1 1 -9  10 7  o 686.7466 7.118931  66020.91       1365.910 231.7347      78.9   65675.27       2716.473 66137.88       1580.204 682.8111 14.23948 687.1131 8.231410 -4.302002      16.44746 0.89 
1 1 1 -9  10 8  o 365.9013 3.471821  18712.97       354.9214 219.0764      -112.1 20635.36       620.0723 17776.25       432.8397 384.0535 5.778829 356.5714 4.344800 27.48206       7.229948 0.79 
1 1 1 -9  10 9  o 206.7740 2.090230  5974.021       120.7538 69.77270      167.3  5657.188       182.2598 6221.909       161.2138 201.1855 3.242524 211.0041 2.734641 -9.818573      4.241724 0.25 
1 1 1 -9  10 10 o 305.0377 3.787118  13008.94       322.7551 34.67812      82.8   12711.91       386.7184 13690.78       585.9149 301.4774 4.591231 312.6573 6.707414 -11.17990      8.128272 0.19 
1 1 1 -9  10 11 o 199.3126 2.268625  5551.424       126.3305 59.49640      -136.6 5771.933       186.1571 5363.183       171.9984 203.1933 3.279136 195.8723 3.142972 7.320953       4.542137 0.23 
1 1 1 -9  10 12 o 56.01518 1.381182  438.3940       21.61561 181.4401      88.6   0.000000       0.000000 438.3940       21.61561 ?        ?        56.01518 1.381182 ?              ?        0.22 
1 1 1 -9  10 13 o 190.5903 2.181743  5077.091       116.1756 72.21510      -126.3 5368.542       171.8126 4831.587       157.6889 195.9283 3.138680 185.8785 3.036414 10.04974       4.367049 0.33 
1 1 1 -9  10 14 o 184.0802 1.726799  4735.702       88.80956 82.91037      -152.4 4869.154       128.1050 4612.216       123.2283 186.6141 2.457031 181.6256 2.428413 4.988556       3.454590 0.40 
1 1 1 -9  10 15 o 43.03149 1.185519  258.9408       14.23940 95.09974      -96.9  287.5926       19.02053 222.4079       21.47775 45.33832 1.503653 39.83982 1.935360 5.498501       2.450835 0.12 
1 1 1 -9  10 16 o 146.0021 1.604330  2979.745       65.44304 23.30513      154.3  2913.092       100.0009 3029.673       86.55029 144.2952 2.480511 147.1860 2.104705 -2.890762      3.253109 0.13 
1 1 1 -9  10 17 o 23.16747 1.379972  75.28740       8.891754 37.36367      3.5    55.61320       11.04291 111.5611       14.99446 19.83813 2.020550 28.17919 1.915941 -8.341055      2.784503 0.03 
1 1 1 -9  10 18 o 108.8800 1.509361  1657.331       45.91473 40.47094      100.7  1584.750       61.52249 1748.581       68.98238 106.4334 2.068927 111.7884 2.208669 -5.355011      3.026330 0.18 
1 1 1 -9  10 19 o 134.2429 1.712869  2520.301       64.24310 45.55606      -89.6  2564.966       90.15833 2474.231       91.56494 135.3559 2.384063 132.9302 2.465441 2.425674       3.429600 0.24 
1 1 1 -9  10 20 o 43.89069 1.128129  269.4327       13.82234 19.46135      94.3   251.1582       16.16731 319.0807       26.64804 42.36258 1.367773 47.70936 2.003636 -5.346783      2.425976 0.03 
1 1 1 -9  10 21 o 142.7196 2.033393  2851.241       81.08037 22.52000      -148.5 2851.241       81.08037 0.000000       0.000000 142.7196 2.033393 ?        ?        ?              ?        0.13 
1 1 1 -9  10 22 o 43.44615 1.198467  264.1013       14.53360 69.55226      13.3   261.4716       16.83679 271.7891       28.78777 43.21688 1.396257 43.97689 2.351552 -0.7600174     2.734837 0.12 
1 1 1 -9  10 23 o 38.94503 1.275889  212.3437       13.86402 47.29611      172.0  208.8968       15.58226 225.4382       30.37120 38.61509 1.446877 39.97626 2.735739 -1.361172      3.094789 0.08 
1 1 1 -9  10 24 o 97.31572 1.354492  1324.966       36.82734 10.51635      -125.9 1252.519       43.63586 1504.321       68.65764 94.58297 1.651276 103.5312 2.373597 -8.948181      2.891484 0.04 
1 1 1 -9  10 25 o 44.31787 1.320933  275.1240       16.33750 50.04719      107.7  291.2352       18.61830 221.1864       34.06610 45.58419 1.463789 39.46907 3.114484 6.115116       3.441321 0.11 
1 1 1 -9  10 26 o 42.34888 1.828699  252.2230       21.58590 56.06079      -34.0  236.8053       27.26559 278.1146       35.33328 40.93234 2.394630 44.26239 2.872702 -3.330055      3.739876 0.12 
1 1 1 -9  10 27 o 34.98306 1.418880  171.9538       13.83923 45.55779      -9.9   175.3864       15.31036 156.6230       32.35606 35.31059 1.555740 32.87100 3.580984 2.439594       3.904328 0.11 
1 1 1 -9  10 28 o 9.742798 2.710789  13.92976       7.647610 20.14006      -102.2 14.35430       7.984709 9.218014       26.60077 9.892017 2.776339 11.97906 4.931668 -2.087040      5.659453 0.01 
1 1 1 -9  10 29 o 39.62567 1.403802  221.1996       15.51696 39.19758      158.3  230.9277       17.42103 183.8525       34.13424 40.45341 1.544209 35.34446 3.502695 5.108948       3.827982 0.12 
1 1 1 -9  10 30 o 38.63455 1.503620  211.1901       16.19924 15.90746      47.6   224.3249       17.18095 106.0086       48.61903 39.80460 1.547860 24.31470 6.860263 15.48990       7.032715 0.05 
1 1 1 -9  10 31 o 5.926025 2.497527  1.014594       7.058533 2.567029      -66.2  -0.6947854     7.384011 19.13227       24.03943 5.711915 2.483025 12.25528 4.809876 -6.543368      5.412977 0.00 
1 1 1 -9  10 32 o 28.39510 1.497362  115.1928       11.83705 6.133213      -167.4 123.0257       13.75265 92.80342       23.25117 29.25946 1.689507 24.28846 3.529602 4.970997       3.913121 0.02 
1 1 1 -9  10 33 o 18.88003 1.687786  51.79907       8.809086 13.84811      -36.3  52.24994       14.44696 51.53222       11.11429 18.29534 2.924805 18.59669 2.180485 -0.3013477     3.648149 0.03 
1 1 1 -9  10 34 o 8.028927 3.162963  7.726279       10.42940 3.850095      6.3    16.72387       13.19461 -7.255525      17.02612 10.21288 3.652726 7.459900 3.453266 2.752985       5.026674 0.00 
1 1 1 -9  10 35 o 16.00738 2.596228  40.50680       11.21370 17.48803      138.4  20.26404       16.72614 57.03400       15.11334 10.81802 4.071148 18.71376 2.991284 -7.895738      5.051933 0.03 
1 1 1 -9  10 36 o 12.77903 3.765870  30.26832       14.35560 12.29340      -61.8  29.18916       16.68525 33.34371       28.16705 12.25986 4.122407 12.31058 5.072149 -0.5071640E-01 6.536126 0.02 
1 1 1 -9  11 1  o 271.4099 3.410051  10295.07       258.5815 115.5369      -3.6   10609.17       326.6927 9768.218       423.1047 275.4848 4.244542 264.2648 5.730569 11.22006       7.131309 0.44 
1 1 1 -9  11 3  o 249.2393 2.738146  8680.451       190.6707 285.1118      -170.9 8824.005       274.0665 8545.794       265.4386 251.2534 3.904209 247.2632 3.842322 3.990250       5.477800 0.72 
1 1 1 -9  11 4  o 294.6527 3.175926  12133.29       261.4518 102.4662      41.0   12448.01       379.5073 11848.99       360.7062 298.3856 4.552306 291.1238 4.434709 7.261810       6.355323 0.42 
1 1 1 -9  11 5  o 159.0434 1.910612  3534.099       84.89831 148.9182      50.1   3681.888       124.6368 3406.170       115.9608 162.3215 2.748270 156.1272 2.658410 6.194397       3.823628 0.35 
1 1 1 -9  11 6  o 161.4284 2.696613  3641.504       121.6212 142.3612      161.7  0.000000       0.000000 3641.504       121.6212 ?        ?        161.4284 2.696613 ?              ?        0.36 
1 1 1 -9  11 7  o 441.6346 4.141983  27268.53       511.0722 80.05773      165.6  26976.31       799.7225 27470.25       664.4590 438.9973 6.520287 443.1425 5.366783 -4.145203      8.444910 0.53 
1 1 1 -9  11 8  o 162.1238 2.711647  3673.179       122.8261 80.69847      6.8    0.000000       0.000000 3673.179       122.8261 ?        ?        162.1238 2.711647 ?              ?        0.23 
1 1 1 -9  11 9  o 100.5312 1.291776  1411.971       36.28263 88.45294      121.4  1387.435       58.70520 1427.136       46.15287 99.64567 2.108664 101.0666 1.634482 -1.420959      2.667957 0.16 
1 1 1 -9  11 10 o 170.1848 2.299924  4047.490       109.3566 43.11716      -17.7  0.000000       0.000000 4047.490       109.3566 ?        ?        170.1848 2.299924 ?              ?        0.15 
1 1 1 -9  11 11 o 79.91538 2.536320  893.5580       56.55812 108.2367      140.9  0.000000       0.000000 893.5580       56.55812 ?        ?        79.91538 2.536320 ?              ?        0.19 
1 1 1 -9  11 12 o 233.5635 2.600757  7626.322       169.7131 60.38692      142.9  7926.387       249.8874 7369.416       231.2194 238.0174 3.757724 229.5168 3.605779 8.500626       5.207891 0.33 
1 1 1 -9  11 13 o 26.44399 1.888433  98.23286       13.86027 162.5125      -87.2  0.000000       0.000000 98.23286       13.86027 ?        ?        26.44399 1.888433 ?              ?        0.12 
1 1 1 -9  11 14 o 93.07310 1.114814  1210.396       28.98929 63.92436      76.8   1260.609       41.18870 1161.107       40.80804 94.97398 1.552253 91.14740 1.602473 3.826576       2.231011 0.17 
1 1 1 -9  11 15 o 139.7666 1.747004  2730.850       68.21941 8.352712      -44.7  2404.398       85.81245 3291.490       112.4560 131.1094 2.342641 153.3754 2.624315 -22.26602      3.517811 0.04 
1 1 1 -9  11 16 o 163.4612 1.958322  3736.701       89.43543 35.38360      -50.7  3437.496       164.3288 3862.626       106.6072 156.5496 3.757086 166.1584 2.296431 -9.608780      4.403327 0.22 
1 1 1 -9  11 17 o 86.70972 1.250241  1050.838       30.28811 54.56753      178.6  1105.439       46.27853 1009.927       40.05917 88.90644 1.863097 84.98743 1.687083 3.919006       2.513440 0.19 
1 1 1 -9  11 18 o 84.53741 1.349931  999.0074       31.88389 67.72118      -98.5  1004.657       43.37251 992.3643       47.03057 84.75233 1.831690 84.22235 1.998674 0.5299759      2.711049 0.23 
1 1 1 -9  11 19 o 51.76076 1.391202  374.8345       20.10053 135.3864      57.7   367.0404       23.28809 397.6037       39.80384 51.20483 1.629918 53.20417 2.686434 -1.999340      3.142221 0.29 
1 1 1 -9  11 20 o 164.4379 1.762844  3782.775       80.98912 39.27011      -51.1  3867.072       105.0054 3658.992       127.2435 166.1828 2.261594 161.5441 2.819251 4.638702       3.614275 0.26 
1 1 1 -9  11 21 o 57.13008 1.167608  456.2753       18.63686 18.37938      -51.5  491.5870       22.64536 382.1579       32.80799 59.29156 1.367022 52.18427 2.255569 7.107288       2.637487 0.04 
1 1 1 -9  11 22 o 92.36496 1.596650  1193.688       41.20290 33.55263      -117.2 1193.688       41.20290 0.000000       0.000000 92.36496 1.596650 ?        ?        ?              ?        0.13 
1 1 1 -9  11 23 o 85.07131 1.481905  1012.692       35.22202 57.73928      112.5  1057.275       46.87874 954.8991       53.37383 86.87277 1.931441 82.47581 2.318580 4.396957       3.017661 0.20 
1 1 1 -9  11 24 o 94.15823 1.347581  1240.587       35.45064 61.71484      -35.7  1237.874       42.99869 1246.345       62.64223 94.01768 1.636948 94.17892 2.382602 -0.1612396     2.890742 0.26 
1 1 1 -9  11 25 o 62.39448 1.772511  546.3414       30.86779 17.41381      157.5  560.6938       43.00279 531.0860       44.33498 63.08014 2.444647 61.35645 2.592119 1.723682       3.563058 0.05 
1 1 1 -9  11 26 o 63.05277 1.283970  556.9207       22.61881 16.51066      73.7   578.4152       26.49190 499.1064       43.44764 64.22940 1.476279 59.37345 2.625660 4.855949       3.012223 0.06 
1 1 1 -9  11 27 o 48.06580 1.318282  324.2847       17.68663 16.91344      -62.7  341.0601       20.28110 271.0127       36.14141 49.26494 1.475137 43.49910 2.992040 5.765839       3.335916 0.06 
1 1 1 -9  11 28 o 61.97726 1.558333  540.9028       26.96243 20.66610      -135.7 617.1392       34.97015 429.1516       42.33916 66.07846 1.896165 54.71991 2.778497 11.35855       3.363850 0.10 
1 1 1 -9  11 29 o 5.541749 2.391359  -0.5087610     6.747729 26.51165      118.4  0.2804718      6.980592 -11.74969      26.34455 5.796176 2.465036 9.724840 4.424396 -3.928664      5.064749 0.01 
1 1 1 -9  11 30 o 13.62418 2.323676  27.39032       8.527945 20.41894      -74.1  30.25269       9.067861 5.478445       25.08889 14.32716 2.346500 10.92578 4.660776 3.401374       5.218131 0.02 
1 1 1 -9  11 31 o 34.88769 1.544496  173.4588       15.01730 16.03387      39.8   200.0580       16.23843 16.29182       39.47216 37.46703 1.554635 13.38955 5.780825 24.07748       5.986220 0.06 
1 1 1 -9  11 32 o 17.97288 2.446369  48.45448       11.96573 8.695473      117.5  59.12493       14.40209 24.67270       21.50088 19.75356 2.678521 12.48423 4.632288 7.269329       5.350941 0.02 
1 1 1 -9  11 33 o 18.41774 1.925719  50.05708       9.762954 16.02605      -93.3  53.02732       11.31616 41.40998       19.30808 18.81702 2.193561 15.19064 4.335811 3.626386       4.859112 0.03 
1 1 1 -9  11 34 o 21.57903 2.293763  70.85547       13.61739 18.87347      39.9   105.1006       18.41766 29.56064       20.22474 26.06511 2.562168 12.56332 4.518820 13.50180       5.194654 0.05 
1 1 1 -9  11 35 f 11.59553 3.685203  24.13524       13.42071 14.63618      -133.4 22.97614       15.46438 27.67184       27.01258 11.23977 3.960959 11.91126 4.942914 -0.6714945     6.334160 0.02 
1 1 1 -9  11 36 o 26.61082 2.037785  107.5567       15.03526 5.282911      43.2   81.40652       19.62064 144.7568       23.40172 21.76246 3.332929 29.80739 2.844497 -8.044930      4.381732 0.02 
1 1 1 -9  12 1  o 117.3715 3.277466  1926.907       107.3708 37.84973      147.0  0.000000       0.000000 1926.907       107.3708 ?        ?        117.3715 3.277466 ?              ?        0.07 
1 1 1 -9  12 2  o 331.1161 3.535610  15324.68       327.0811 187.7411      169.9  15219.33       459.3875 15433.01       465.8042 329.8821 4.984362 332.1872 5.018913 -2.305084      7.073426 0.71 
1 1 1 -9  12 3  o 167.6935 1.993139  3929.104       93.38234 72.56651      -167.5 4140.166       138.2088 3751.815       126.6695 172.1215 2.874020 163.8525 2.766994 8.268997       3.989518 0.20 
1 1 1 -9  12 4  o 96.67765 1.639914  1305.836       44.29535 21.53058      -151.4 1272.255       74.46494 1324.225       55.10482 95.37382 2.797573 97.35271 2.025960 -1.978889      3.454118 0.04 
1 1 1 -9  12 5  o 168.7712 2.000244  3979.828       94.31751 88.77243      -144.7 4187.315       139.9031 3806.956       127.7007 173.0959 2.892875 165.0500 2.769281 8.045929       4.004703 0.26 
1 1 1 -9  12 6  o 330.7086 3.155255  15286.26       291.5350 149.6544      -133.6 15244.00       460.4726 15314.53       376.6346 330.1201 4.992534 330.9560 4.073232 -0.8359070     6.443339 0.66 
1 1 1 -9  12 7  o 344.1603 3.277118  16556.67       315.1110 80.85189      -44.0  16246.57       488.9432 16776.97       412.1111 340.7675 5.135579 346.3680 4.258589 -5.600494      6.671563 0.46 
1 1 1 -9  12 8  o 145.1998 2.062505  2946.010       83.67040 23.89826      -156.3 2744.268       139.3144 3059.837       104.6456 140.0561 3.563164 147.9679 2.531295 -7.911789      4.370766 0.07 
1 1 1 -9  12 9  o 210.8591 2.124401  6213.217       125.1525 87.79020      123.2  6668.772       212.6958 5971.963       154.7840 218.3882 3.485933 206.7035 2.680201 11.68466       4.397181 0.36 
1 1 1 -9  12 10 o 104.7938 1.327253  1534.345       38.85975 52.61875      121.5  1721.721       68.71709 1446.252       47.11724 110.9921 2.215961 101.7364 1.657650 9.255714       2.767361 0.13 
1 1 1 -9  12 11 o 122.0866 2.256809  2083.375       76.97928 63.12126      -9.2   0.000000       0.000000 2083.375       76.97928 ?        ?        122.0866 2.256809 ?              ?        0.20 
1 1 1 -9  12 12 o 121.1635 2.229472  2052.233       75.47176 53.87920      142.6  0.000000       0.000000 2052.233       75.47176 ?        ?        121.1635 2.229472 ?              ?        0.18 
1 1 1 -9  12 13 o 170.0539 2.289149  4043.516       108.7606 47.76930      27.2   4106.354       135.2030 3928.294       183.0816 171.3285 2.824529 167.4635 3.913035 3.864929       4.825951 0.23 
1 1 1 -9  12 14 o 168.7820 1.617882  3981.895       76.29288 16.29831      -110.4 4066.953       109.1371 3900.604       106.6933 170.5246 2.290732 167.0011 2.286688 3.523499       3.236726 0.10 
1 1 1 -9  12 15 o 120.0615 3.126102  2020.484       104.7727 106.1547      -132.5 2020.484       104.7727 0.000000       0.000000 120.0615 3.126102 ?        ?        ?              ?        0.45 
1 1 1 -9  12 16 o 72.29069 1.132003  730.3335       22.86341 78.20695      52.1   837.0023       30.06260 583.9924       35.21203 77.38208 1.390514 64.58833 1.953555 12.79375       2.397896 0.22 
1 1 1 -9  12 17 o 110.1901 1.247683  1697.086       38.41118 8.587407      -148.0 1749.267       53.50658 1641.599       55.17507 111.8442 1.712311 108.3401 1.822816 3.504128       2.500933 0.04 
1 1 1 -9  12 18 o 59.54255 1.480729  495.6924       24.63280 75.90504      32.8   422.6210       36.62819 556.0283       33.28357 54.88880 2.394236 63.01671 1.892587 -8.127911      3.051925 0.19 
1 1 1 -9  12 19 o 38.27756 1.288873  205.0593       13.76402 14.18786      -167.4 206.8111       17.11884 201.8561       23.14870 38.42175 1.598217 37.90936 2.194979 0.5123825      2.715186 0.02 
1 1 1 -9  12 20 o 74.19752 1.181534  769.6005       24.49325 1.773477      -12.6  770.1654       29.92315 768.4535       42.63759 74.21190 1.443188 74.06035 2.062620 0.1515503      2.517378 0.01 
1 1 1 -9  12 21 o 22.46744 1.572292  70.96156       9.807256 47.28488      146.2  75.24826       10.20915 19.70831       35.30116 23.13783 1.588914 14.95216 5.840294 8.185672       6.052577 0.04 
1 1 1 -9  12 22 o 172.4553 1.845735  4164.517       88.93174 35.89753      -166.9 4055.888       110.0954 4368.482       150.8600 170.0752 2.316955 176.2618 3.063410 -6.186584      3.840932 0.25 
1 1 1 -9  12 23 o 40.51230 1.414379  229.9310       15.98442 65.18099      -8.2   250.9226       16.82269 34.90968       51.27599 42.32249 1.424732 18.42724 7.081903 23.89525       7.223795 0.11 
1 1 1 -9  12 24 o 83.02820 2.023767  967.1517       46.94581 34.62131      -168.5 935.5718       60.38614 1015.398       74.63879 81.49339 2.655733 84.75741 3.157446 -3.264015      4.125820 0.14 
1 1 1 -9  12 25 o 83.44803 1.323810  975.1682       30.86403 34.74842      33.6   971.7842       36.45551 983.7318       57.99382 83.26214 1.567129 83.51859 2.488126 -0.2564468     2.940521 0.15 
1 1 1 -9  12 26 o 37.62222 1.362903  198.7118       14.30217 12.90551      -116.2 206.6754       15.95005 166.0355       32.30901 38.35112 1.491426 33.91402 3.458174 4.437103       3.766074 0.03 
1 1 1 -9  12 27 o 37.92688 1.377716  202.2104       14.57456 40.09901      -160.4 216.8570       16.29180 143.5140       32.61419 39.25800 1.488048 31.25560 3.813682 8.002392       4.093709 0.11 
1 1 1 -9  12 28 o 34.48381 1.420780  167.5506       13.65909 2.420695      -28.7  178.0439       15.13954 121.6319       31.67022 35.52527 1.528911 28.45398 4.102135 7.071289       4.377794 0.01 
1 1 1 -9  12 29 o 19.26243 2.533403  54.21499       13.30391 20.31967      35.4   60.38932       15.24713 34.51769       27.23305 20.26544 2.764940 15.10331 5.261203 5.162130       5.943496 0.04 
1 1 1 -9  12 30 o 8.360981 2.654353  10.12367       6.964168 8.393028      -109.8 6.898733       7.310093 41.79919       22.90996 7.454215 2.711817 15.93620 4.772658 -8.481981      5.489282 0.01 
1 1 1 -9  12 31 o 15.66422 2.594705  36.98276       10.95835 12.80682      136.6  38.00343       12.52480 33.65079       22.62973 15.72130 2.960068 14.18884 4.800936 1.532462       5.640123 0.02 
1 1 1 -9  12 32 o 25.47233 1.560293  93.34271       11.05088 18.84140      62.2   104.0229       12.62287 58.29541       22.86632 26.82737 1.692736 18.21287 4.516124 8.614500       4.822938 0.06 
1 1 1 -9  12 33 o 13.67826 2.651833  29.34714       9.768277 11.97090      -111.5 31.43828       10.32500 11.50988       30.15521 14.13440 2.713207 11.10642 4.916366 3.027983       5.615349 0.02 
1 1 1 -9  12 34 o 13.42905 3.562642  31.48749       13.58517 11.74029      -109.6 36.87514       15.57819 14.38019       27.75925 14.34885 3.818884 10.79295 4.749814 3.555901       6.094637 0.02 
1 1 1 -9  12 35 o 10.90396 3.754156  21.53164       13.84847 16.84865      58.7   17.04580       16.06165 34.52774       27.33852 10.06873 3.937522 12.52177 5.057664 -2.453035      6.409684 0.02 
1 1 1 -9  13 1  o 356.4482 3.788770  17764.16       377.3163 77.05597      -62.6  17742.67       532.9221 17785.75       534.2922 356.0808 5.356786 356.5120 5.364063 -0.4311523     7.580787 0.44 
1 1 1 -9  13 2  o 398.2179 4.861448  22182.92       540.8754 97.13825      -156.6 22050.67       658.0540 22458.31       949.5939 396.8956 5.934367 400.1189 8.494504 -3.223297      10.36211 0.57 
1 1 1 -9  13 3  o 324.4142 4.004724  14715.94       362.9805 87.65618      79.5   15056.23       642.0937 14556.12       440.0403 327.8265 7.010413 322.5742 4.882610 5.252258       8.543171 0.46 
1 1 1 -9  13 4  o 245.6884 2.706733  8436.094       185.7979 66.13062      23.0   8318.861       259.4655 8559.471       266.1789 243.9227 3.807295 247.4227 3.850555 -3.499924      5.415004 0.29 
1 1 1 -9  13 5  o 162.4696 1.732034  3688.141       78.62110 128.3805      -166.3 3844.670       129.5913 3596.971       98.90163 165.8561 2.796621 160.4394 2.206387 5.416702       3.562195 0.37 
1 1 1 -9  13 6  o 85.00316 1.215801  1009.474       28.87409 73.96095      -28.6  975.0905       46.66754 1030.801       36.75361 83.53571 1.999548 85.89381 1.531536 -2.358109      2.518690 0.12 
1 1 1 -9  13 8  o 172.7220 1.812865  4168.708       87.48306 84.99451      134.1  4212.870       141.1818 4141.183       111.4605 173.5951 2.910921 172.1352 2.317611 1.459915       3.720858 0.32 
1 1 1 -9  13 9  o 119.7856 1.824694  2005.112       61.06683 90.38074      8.9    2150.345       113.0858 1945.329       72.55502 123.9581 3.268147 117.9771 2.201196 5.980927       3.940311 0.26 
1 1 1 -9  13 10 o 206.8682 2.097254  5981.373       121.2148 74.69608      -43.4  6165.814       199.4978 5873.432       152.6168 209.9420 3.401167 204.9594 2.665161 4.982544       4.320998 0.38 
1 1 1 -9  13 11 o 76.60902 1.195671  820.0347       25.59190 24.42009      -62.1  893.9472       46.23226 787.3808       30.72938 79.94341 2.071656 75.06426 1.465243 4.879143       2.537459 0.05 
1 1 1 -9  13 12 o 126.3564 1.450170  2231.216       51.19492 70.94373      -53.4  2185.292       79.61642 2263.589       66.84721 125.0141 2.279464 127.2532 1.880199 -2.239090      2.954844 0.26 
1 1 1 -9  13 13 o 87.98074 1.200811  1081.676       29.51705 89.46415      -165.8 1123.432       47.36526 1055.164       37.74178 89.64122 1.891217 86.88629 1.554749 2.754929       2.448253 0.28 
1 1 1 -9  13 14 f 103.1884 2.016068  1489.107       58.12283 16.24649      12.3   1311.023       75.95657 1740.710       90.28378 96.73014 2.813549 111.4619 2.901631 -14.73173      4.041722 0.07 
1 1 1 -9  13 15 o 107.7824 1.316649  1623.719       39.64867 16.50065      134.9  1668.469       51.44813 1558.274       62.21793 109.2387 1.685708 105.5433 2.109960 3.695442       2.700656 0.07 
1 1 1 -9  13 16 o 73.77297 1.048439  760.5706       21.60983 57.75643      39.0   797.9705       29.68858 718.4276       31.51494 75.55363 1.406447 71.68301 1.573582 3.870621       2.110510 0.18 
1 1 1 -9  13 17 o 55.44987 1.016364  429.6903       15.74565 44.88345      121.0  414.8022       20.00136 453.9538       25.53375 54.47345 1.314207 56.95430 1.606243 -2.480850      2.075369 0.11 
1 1 1 -9  13 18 o 29.06847 1.147306  118.2896       9.299476 74.68723      -151.7 112.5549       10.56875 137.9555       19.57154 28.34272 1.338443 31.31064 2.252339 -2.967916      2.620012 0.09 
1 1 1 -9  13 19 o 116.1852 1.403944  1887.539       45.57339 90.84409      6.4    1887.704       57.35278 1887.257       75.06570 116.1580 1.767236 116.0817 2.314552 0.7630157E-01  2.912091 0.40 
1 1 1 -9  13 20 o 53.85335 1.473487  405.9311       22.14937 62.20064      -156.9 419.2072       25.29394 362.2739       45.86800 54.71368 1.656572 50.67318 3.257068 4.040501       3.654137 0.14 
1 1 1 -9  13 21 o 43.75051 1.175934  267.8235       14.36094 32.12923      101.0  239.4854       16.14183 375.4106       31.45193 41.35487 1.399075 51.71452 2.181729 -10.35964      2.591786 0.06 
1 1 1 -9  13 22 o 151.6806 1.690802  3221.157       71.65285 6.668354      -2.5   3230.880       90.32219 3204.650       117.6900 151.8099 2.129529 151.0012 2.789641 0.8086853      3.509557 0.04 
1 1 1 -9  13 23 o 101.8263 1.846141  1453.069       52.52129 18.77235      -99.6  1404.026       80.64720 1489.188       69.21029 99.82060 2.894791 102.9696 2.405751 -3.149025      3.763968 0.09 
1 1 1 -9  13 24 o 54.86236 1.440445  421.8073       22.06004 17.85452      78.0   421.8073       22.06004 0.000000       0.000000 54.86236 1.440445 ?        ?        ?              ?        0.05 
1 1 1 -9  13 25 f 39.71437 1.472781  221.4219       16.31338 19.27038      75.2   221.4219       16.31338 0.000000       0.000000 39.71437 1.472781 ?        ?        ?              ?        0.05 
1 1 1 -9  13 26 f 12.35221 2.408663  22.31503       8.013788 8.414895      -90.4  21.85361       8.414529 26.81603       26.28086 12.19662 2.551454 14.33758 5.151870 -2.140951      5.749060 0.01 
1 1 1 -9  13 27 o 11.66959 2.488539  20.08421       7.865738 8.106740      137.5  22.04833       8.233532 -0.4386184     26.61463 12.23774 2.492853 10.91644 4.729954 1.321295       5.346661 0.01 
1 1 1 -9  13 28 o 33.17428 1.432637  155.2548       13.24719 10.92388      108.8  161.7790       14.58997 124.6250       31.61282 33.83815 1.547347 28.73504 4.049867 5.103106       4.335401 0.03 
1 1 1 -9  13 29 o 12.64837 2.366201  23.69584       8.054446 13.42885      17.1   21.37826       8.491994 44.46296       25.42026 11.93800 2.618268 16.54519 5.043063 -4.607187      5.682237 0.02 
1 1 1 -9  13 30 o 13.36903 4.837072  27.58256       23.21533 12.58871      135.3  0.000000       0.000000 27.58256       23.21533 ?        ?        13.36903 4.837072 ?              ?        0.02 
1 1 1 -9  13 31 o 25.36928 1.534794  92.18829       10.82761 21.24599      3.2    86.32891       12.16137 114.5920       23.78028 24.43646 1.793784 27.25419 3.182863 -2.817728      3.653530 0.06 
1 1 1 -9  13 32 o 13.95563 2.169951  29.28475       8.185953 7.905000      -100.3 27.48783       8.985834 38.05129       19.84757 13.36470 2.498347 14.56887 4.459146 -1.204169      5.111332 0.01 
1 1 1 -9  13 33 o 16.04791 3.105886  41.89402       13.42221 28.49039      177.2  51.39047       15.04779 4.927077       29.68921 17.78444 3.143405 10.39841 4.717459 7.386028       5.668811 0.06 
1 1 1 -9  13 34 o 23.43007 2.392181  84.88227       15.44003 24.22784      -12.2  96.93748       17.93433 50.35932       30.34952 24.81131 2.627027 14.61430 5.487340 10.19702       6.083763 0.07 
1 1 1 -9  13 35 o 8.083998 3.468528  5.897533       14.04191 16.01820      137.9  5.897533       14.04191 0.000000       0.000000 8.083998 3.468528 ?        ?        ?              ?        0.01 
1 1 1 -9  14 2  f 414.5657 5.042745  24057.15       584.0786 30.84547      163.5  24406.22       1025.542 23889.57       710.5841 416.7018 8.808813 412.9146 6.159486 3.787231       10.74870 0.26 
1 1 1 -9  14 3  o 170.7931 2.021265  4076.266       96.45048 32.49114      134.0  4193.472       139.9363 3970.198       133.1218 173.2016 2.891797 168.5301 2.827229 4.671494       4.044219 0.12 
1 1 1 -9  14 4  o 191.0757 2.546418  5102.964       135.9396 58.09056      -17.1  5027.662       164.2023 5267.008       242.3566 189.6364 3.099181 194.0152 4.471036 -4.378860      5.440136 0.24 
1 1 1 -9  14 5  o 123.3075 1.446472  2124.412       49.83225 91.99512      130.8  2162.481       80.95774 2101.189       63.23005 124.3894 2.329507 122.6247 1.845588 1.764732       2.972002 0.25 
1 1 1 -9  14 6  o 115.4939 1.395903  1863.713       45.04278 95.51272      138.0  2138.139       79.65903 1734.733       54.61146 123.6855 2.305184 111.4199 1.754326 12.26556       2.896814 0.25 
1 1 1 -9  14 7  o 198.2158 2.264488  5491.482       125.4062 72.60157      31.0   5875.003       189.6497 5193.486       167.1718 204.9582 3.311891 192.7173 3.104784 12.24084       4.539637 0.33 
1 1 1 -9  14 8  o 120.8840 1.608978  2041.979       54.34127 116.4862      16.3   2074.977       79.45289 2012.977       74.48753 121.8363 2.334114 120.0059 2.221622 1.830429       3.222374 0.35 
1 1 1 -9  14 9  o 87.20057 1.234182  1062.452       30.06832 58.41829      -39.7  1028.704       49.97859 1081.597       37.64284 85.78801 2.085195 87.97779 1.531435 -2.189781      2.587147 0.14 
1 1 1 -9  14 10 o 107.2079 1.482604  1606.157       44.40818 84.58488      165.7  1481.561       86.84862 1650.267       51.67435 102.8640 3.025247 108.6640 1.702075 -5.799973      3.471193 0.25 
1 1 1 -9  14 11 o 88.69250 1.260394  1099.229       31.23232 91.50190      -171.7 1045.094       52.18502 1129.441       38.98539 86.45525 2.160447 89.89597 1.552211 -3.440712      2.660243 0.25 
1 1 1 -9  14 12 o 191.6248 1.961718  5134.234       105.0266 51.97137      29.1   4995.606       162.0468 5234.646       137.9145 188.8969 3.070468 193.4294 2.551977 -4.532425      3.992538 0.35 
1 1 1 -9  14 13 o 88.42344 1.212558  1092.679       29.95579 24.89027      179.0  1066.238       46.92350 1110.868       38.91838 87.32005 1.923382 89.14436 1.562608 -1.824310      2.478133 0.09 
1 1 1 -9  14 14 o 97.12400 1.400705  1318.559       38.00879 41.77854      -25.2  1425.784       56.18854 1228.104       51.60817 100.9643 1.991907 93.70528 1.971259 7.259026       2.802419 0.17 
1 1 1 -9  14 15 o 181.7402 2.088487  4620.918       106.0458 32.18996      78.3   4634.334       122.7409 4581.418       210.6075 181.9584 2.414383 180.5606 4.174842 1.397827       4.822712 0.24 
1 1 1 -9  14 16 o 118.2931 1.398208  1956.254       46.21065 39.43792      -135.9 1890.087       57.30713 2079.260       78.13592 116.2496 1.764438 121.8783 2.294635 -5.628662      2.894579 0.20 
1 1 1 -9  14 17 o 123.6243 1.448629  2136.851       50.03474 26.31655      -71.2  2216.143       64.79225 2019.710       78.75285 125.8625 1.842536 120.1014 2.346970 5.761124       2.983824 0.15 
1 1 1 -9  14 18 o 134.0786 1.529960  2514.079       57.31263 59.68227      -122.2 2647.601       75.25280 2329.663       88.43917 137.5446 1.958251 128.9555 2.454675 8.589096       3.140092 0.32 
1 1 1 -9  14 19 o 13.87001 1.765213  27.35157       6.685685 70.21015      102.5  28.56517       7.228902 20.17489       17.57909 14.16427 1.872526 12.44237 4.231180 1.721899       4.627012 0.04 
1 1 1 -9  14 20 o 52.08768 1.147474  379.3185       16.69894 22.16579      96.8   388.7193       19.73157 355.5908       31.34788 52.70435 1.341088 50.32601 2.235062 2.378342       2.606534 0.05 
1 1 1 -9  14 21 o 69.17704 1.639669  669.8235       31.69050 50.07959      -52.0  713.2804       48.25669 636.8708       42.02170 71.26155 2.427314 67.36035 2.235943 3.901199       3.300196 0.15 
1 1 1 -9  14 22 o 57.01905 1.707459  455.7137       27.17011 21.76844      157.9  516.1973       40.00575 403.9304       37.01678 60.59678 2.367547 53.57518 2.479726 7.021603       3.428457 0.06 
1 1 1 -9  14 23 o 53.11702 1.244191  394.8003       18.46425 33.38615      -72.1  405.5894       21.30415 362.2310       37.01480 53.80584 1.418413 50.66631 2.623779 3.139530       2.982635 0.09 
1 1 1 -9  14 24 o 80.57087 1.302214  909.0642       29.31374 29.25563      46.1   908.5419       34.59986 910.3927       55.17980 80.50902 1.538222 80.34216 2.461151 0.1668625      2.902308 0.13 
1 1 1 -9  14 25 o 35.58973 1.387604  177.8892       13.77108 16.10946      -61.9  197.0347       15.45242 103.9942       30.35788 37.44539 1.479938 26.51805 4.240281 10.92734       4.491124 0.04 
1 1 1 -9  14 26 o 33.55143 1.509814  158.5160       14.11664 36.30486      164.3  158.5160       14.11664 0.000000       0.000000 33.55143 1.509814 ?        ?        ?              ?        0.09 
1 1 1 -9  14 27 o 7.941287 2.663353  8.530500       6.964810 26.05700      -98.9  4.405697       7.227430 62.21430       26.07377 6.844990 2.651302 19.98439 4.741665 -13.13940      5.432567 0.02 
1 1 1 -9  14 28 o 28.75446 1.493935  116.9844       11.96068 4.988398      -44.5  112.9229       12.95233 140.5029       31.16813 28.21003 1.650575 30.57830 3.725043 -2.368277      4.074352 0.01 
1 1 1 -9  14 29 o 22.80680 2.168908  75.38976       13.65410 9.208665      103.5  76.35060       16.16973 73.00211       25.48946 22.78339 2.585920 21.30625 4.426729 1.477144       5.126687 0.02 
1 1 1 -9  14 30 o 29.48416 1.464771  123.8624       12.02838 10.39313      -44.5  142.9946       13.69427 59.26426       25.16320 31.64652 1.553572 18.56891 4.811595 13.07761       5.056188 0.03 
1 1 1 -9  14 31 o 24.54409 2.032702  88.29461       13.81411 6.466612      30.1   111.8799       17.51538 49.48107       22.46933 27.46949 2.303416 16.69538 4.646999 10.77411       5.186553 0.02 
1 1 1 -9  14 32 o 15.26063 2.155248  35.08079       8.933746 8.556931      150.9  42.44344       10.09548 8.499597       19.18214 16.78036 2.206785 9.600722 4.084772 7.179635       4.642765 0.02 
1 1 1 -9  14 33 o 8.282625 3.308648  8.428651       11.56352 2.966482      -59.4  13.07290       12.92563 -10.18836      25.87907 9.343224 3.564393 8.700856 4.101635 0.6423674      5.433996 0.00 
1 1 1 -9  14 34 o 9.120125 3.617734  12.26296       13.73058 6.732472      116.5  12.26296       13.73058 0.000000       0.000000 9.120125 3.617734 ?        ?        ?              ?        0.01 
1 1 1 -9  15 1  o 127.9658 1.674047  2288.253       59.85116 112.0543      157.3  2301.714       85.19354 2275.136       84.10166 128.3214 2.376276 127.5789 2.359472 0.7424545      3.348701 0.34 
1 1 1 -9  15 2  f 337.6368 3.606628  15947.66       340.2217 103.6843      106.5  16314.85       492.5867 15612.70       470.4674 341.2471 5.166576 333.8460 5.043971 7.401123       7.220467 0.65 
1 1 1 -9  15 3  o 112.0176 2.116245  1753.747       66.23125 89.12738      -85.4  0.000000       0.000000 1753.747       66.23125 ?        ?        112.0176 2.116245 ?              ?        0.24 
1 1 1 -9  15 4  o 207.2849 2.097969  6005.264       121.5004 67.59200      -120.7 6187.191       198.4054 5896.102       153.6890 210.3182 3.376493 205.3601 2.678649 4.958099       4.309972 0.34 
1 1 1 -9  15 5  o 274.2009 3.450890  10518.00       264.3692 125.2064      91.1   10650.42       327.9825 10272.38       446.6812 275.8200 4.256122 270.6113 5.908008 5.208740       7.281424 0.67 
1 1 1 -9  15 6  o 282.0972 2.734584  11127.37       215.5266 80.39551      -40.2  11003.76       338.3122 11211.81       279.6102 280.3261 4.319597 283.0748 3.535420 -2.748657      5.581945 0.53 
1 1 1 -9  15 7  o 97.58073 1.447536  1330.569       39.46428 36.95591      86.1   1353.713       58.45248 1311.183       53.49791 98.40884 2.125974 96.85484 1.976991 1.554008       2.903147 0.10 
1 1 1 -9  15 8  o 22.38513 1.418520  70.30363       8.826052 31.64666      140.5  69.05070       20.22966 70.59821       9.808851 21.95491 3.408440 22.42084 1.575906 -0.4659290     3.755122 0.02 
1 1 1 -9  15 9  o 73.44330 1.184185  753.6971       24.29867 66.45570      -132.6 733.9998       42.17927 763.4810       29.72704 72.42770 2.086587 73.91393 1.439510 -1.486229      2.534962 0.15 
1 1 1 -9  15 10 o 16.05127 1.657496  36.39578       7.326361 42.36671      -114.1 33.94030       19.75578 36.78732       7.888884 15.37282 4.385134 16.12449 1.780762 -0.7516766     4.732918 0.02 
1 1 1 -9  15 11 o 75.29662 1.458565  792.4343       30.68402 55.75328      -65.8  0.000000       0.000000 792.4343       30.68402 ?        ?        75.29662 1.458565 ?              ?        0.16 
1 1 1 -9  15 12 o 183.8929 2.125973  4730.131       109.2279 50.19378      149.6  4650.168       216.1935 4757.539       126.5700 181.9789 4.252170 184.3849 2.456941 -2.405930      4.910958 0.35 
1 1 1 -9  15 13 o 87.28515 1.337296  1064.896       32.61209 48.41080      104.9  1044.999       63.22101 1072.110       38.06784 86.35679 2.623360 87.57154 1.555910 -1.214752      3.050062 0.18 
1 1 1 -9  15 14 o 65.18024 1.224126  593.7952       22.29221 92.16646      -118.3 658.8534       44.68632 572.2407       25.72130 68.57195 2.335887 63.98001 1.438924 4.591934       2.743514 0.25 
1 1 1 -9  15 15 o 71.49255 1.118075  714.3497       22.33276 50.51467      76.9   640.9699       32.05696 783.5474       31.13002 67.67879 1.696686 74.86134 1.488371 -7.182549      2.256987 0.15 
1 1 1 -9  15 16 o 71.57113 1.485774  716.2411       29.70991 30.86878      -103.3 767.1345       48.53720 685.7476       37.57059 73.98164 2.351212 69.98280 1.923348 3.998848       3.037674 0.10 
1 1 1 -9  15 17 o 133.9187 2.362879  2511.827       88.40841 25.11252      172.5  2511.827       88.40841 0.000000       0.000000 133.9187 2.362879 ?        ?        ?              ?        0.14 
1 1 1 -9  15 18 o 68.43683 1.138540  654.7194       21.76952 73.31303      77.9   629.1590       26.07480 713.5272       39.55069 67.07640 1.391363 71.36745 1.985479 -4.291054      2.424462 0.21 
1 1 1 -9  15 19 o 40.27043 1.155689  226.9110       12.98938 43.41617      -58.7  244.3783       15.11118 177.4817       25.42010 41.78454 1.295977 35.48090 2.581988 6.303642       2.888982 0.08 
1 1 1 -9  15 20 o 48.69572 1.169027  331.5728       15.90473 53.58210      -175.4 351.7820       18.68256 278.3644       30.31461 50.13276 1.335029 44.47917 2.448858 5.653591       2.789123 0.11 
1 1 1 -9  15 21 o 58.27488 1.193024  474.9574       19.42412 13.45175      -13.6  509.7839       23.20433 393.4160       35.50610 60.36189 1.375927 52.88748 2.409247 7.474415       2.774463 0.04 
1 1 1 -9  15 22 o 39.32452 1.427436  216.7526       15.65704 8.010196      -172.9 238.5808       18.49112 161.4609       29.42955 41.24173 1.607861 33.68444 3.164163 7.557281       3.549246 0.02 
1 1 1 -9  15 23 o 64.98888 1.435991  591.5710       26.07364 16.14344      -133.1 609.6781       32.86747 560.8299       42.82539 65.90445 1.786659 63.07606 2.434681 2.828388       3.019905 0.06 
1 1 1 -9  15 24 f 54.93367 1.259815  422.7231       19.33553 7.255578      -26.1  430.0329       22.17110 399.5032       39.51520 55.36563 1.434505 53.08359 2.672963 2.282043       3.033568 0.03 
1 1 1 -9  15 25 o 30.85268 1.419174  133.8854       12.20041 12.36900      175.4  145.5566       13.48745 81.33894       28.61831 32.15869 1.505316 23.20599 4.576694 8.952702       4.817894 0.03 
1 1 1 -9  15 26 o 41.16031 1.317498  238.1616       15.13142 2.620399      -64.1  248.3973       16.97401 198.5458       33.39333 42.00911 1.448373 36.97248 3.266296 5.036629       3.573020 0.01 
1 1 1 -9  15 27 o 14.77596 2.262032  31.78560       9.041529 13.10764      -30.0  31.78560       9.041529 0.000000       0.000000 14.77596 2.262032 ?        ?        ?              ?        0.02 
1 1 1 -9  15 28 o 44.40846 1.864592  281.0774       23.08303 5.139139      179.6  327.7079       30.58069 219.3255       35.19145 47.71310 2.300809 38.39582 3.312887 9.317280       4.033478 0.02 
1 1 1 -9  15 29 o 5.209399 2.294693  -1.422980      6.492840 12.21235      80.2   -2.643348      6.784375 11.86817       22.38957 5.115507 2.293655 11.06029 4.535820 -5.944780      5.082766 0.01 
1 1 1 -9  15 30 o 11.30719 2.525068  19.56525       7.775171 18.01753      -31.4  21.10175       8.355707 9.646354       21.22998 11.72047 2.617850 10.40571 4.354982 1.314758       5.081241 0.02 
1 1 1 -9  15 31 o 26.58963 1.571560  101.9579       11.62286 16.40879      -156.3 124.0671       13.57482 41.23336       22.49732 29.28392 1.666056 14.96611 4.773026 14.31781       5.055444 0.05 
1 1 1 -9  15 32 o 8.432753 3.302274  9.059691       11.31007 10.89050      14.8   17.75536       12.55442 -28.39754      26.05632 10.39591 3.574637 7.785988 3.784143 2.609922       5.205552 0.01 
1 1 1 -9  15 33 f 8.026652 3.246300  7.617252       11.27950 13.70692      109.6  6.130817       12.45754 14.38019       26.57218 7.972858 3.336347 10.59016 4.654324 -2.617299      5.726599 0.01 
1 1 1 -9  16 1  o 240.3738 2.666810  8080.316       179.0977 41.95475      -171.4 7974.299       250.2672 8191.602       256.4093 238.6643 3.753234 241.8886 3.794091 -3.224289      5.336843 0.26 
1 1 1 -9  16 2  o 98.45654 1.458841  1354.593       40.12946 100.0296      35.7   1458.644       88.93827 1327.994       44.96701 102.0620 3.122661 97.48074 1.651066 4.581284       3.532284 0.26 
1 1 1 -9  16 3  o 116.2628 1.411695  1888.832       45.85562 24.25235      119.8  1715.030       68.85001 2027.392       61.47425 110.7600 2.224899 120.4395 1.826895 -9.679489      2.878840 0.08 
1 1 1 -9  16 4  o 114.4170 2.183171  1830.138       69.78935 43.72773      -17.1  0.000000       0.000000 1830.138       69.78935 ?        ?        114.4170 2.183171 ?              ?        0.14 
1 1 1 -9  16 5  o 115.7953 1.566810  1873.861       50.68950 15.23496      0.6    2035.243       77.55596 1753.512       66.97411 120.6506 2.300778 111.9956 2.140400 8.654991       3.142435 0.05 
1 1 1 -9  16 6  o 168.9267 2.824144  3991.969       133.2895 11.57970      141.9  0.000000       0.000000 3991.969       133.2895 ?        ?        168.9267 2.824144 ?              ?        0.06 
1 1 1 -9  16 7  o 169.7495 2.883795  4031.742       136.7677 33.91592      -40.8  4031.742       136.7677 0.000000       0.000000 169.7495 2.883795 ?        ?        ?              ?        0.18 
1 1 1 -9  16 8  o 88.72105 1.552464  1100.169       38.48213 63.71183      158.9  0.000000       0.000000 1100.169       38.48213 ?        ?        88.72105 1.552464 ?              ?        0.20 
1 1 1 -9  16 9  o 95.16602 1.293862  1265.672       34.40177 42.04002      -161.7 1138.002       55.10395 1347.215       44.03825 90.20464 2.186468 98.17299 1.605563 -7.968353      2.712650 0.15 
1 1 1 -9  16 10 o 82.41237 1.392577  949.2831       32.06434 46.42630      16.3   648.9229       69.50570 1030.486       36.13967 67.93274 3.675794 85.86100 1.506529 -17.92826      3.972542 0.15 
1 1 1 -9  16 11 o 96.02726 1.409855  1288.933       37.82508 19.21797      -76.9  1190.901       74.86359 1322.537       43.83123 92.16764 2.910893 97.26197 1.612983 -5.094330      3.327914 0.08 
1 1 1 -9  16 12 o 52.72517 1.310783  388.5609       19.30899 39.61158      -6.8   316.2496       30.72348 435.7691       24.82423 47.48192 2.323012 55.80616 1.593778 -8.324242      2.817182 0.09 
1 1 1 -9  16 13 o 92.26751 1.391932  1190.077       35.88208 9.532773      166.5  1259.078       75.49346 1169.940       40.78328 94.75841 2.854804 91.47373 1.595787 3.284676       3.270541 0.04 
1 1 1 -9  16 14 o 71.78198 1.473778  720.4082       29.55687 29.84632      154.3  0.000000       0.000000 720.4082       29.55687 ?        ?        71.78198 1.473778 ?              ?        0.09 
1 1 1 -9  16 15 o 12.10665 1.744355  20.92226       5.730209 34.32532      94.1   22.37198       6.737830 17.13322       10.89288 12.48952 1.998248 10.99522 3.290478 1.494309       3.849706 0.02 
1 1 1 -9  16 16 f 98.66040 1.288829  1360.827       35.52621 3.541244      -142.9 1426.372       45.81657 1261.996       56.25962 100.9855 1.623875 94.94754 2.120812 6.037994       2.671107 0.02 
1 1 1 -9  16 17 o 136.6248 1.549444  2610.857       59.14478 43.56225      -53.8  2727.770       77.35691 2446.344       91.76267 139.5946 1.983442 132.1205 2.485908 7.474136       3.180218 0.25 
1 1 1 -9  16 18 o 42.98647 1.314623  258.6367       15.77006 19.69456      150.2  258.6367       15.77006 0.000000       0.000000 42.98647 1.314623 ?        ?        ?              ?        0.04 
1 1 1 -9  16 19 o 81.85653 2.608435  941.3010       59.57849 62.07822      -4.3   941.3010       59.57849 0.000000       0.000000 81.85653 2.608435 ?        ?        ?              ?        0.23 
1 1 1 -9  16 20 o 24.49447 1.405096  84.22263       9.575443 24.47177      167.6  90.56020       10.49480 52.73036       23.39454 25.39532 1.485630 18.90353 4.495549 6.491789       4.734665 0.03 
1 1 1 -9  16 21 o 38.47376 1.239321  207.2944       13.30431 54.33357      -49.0  206.3401       14.90328 211.0396       29.52376 38.37252 1.392423 38.63409 2.753251 -0.2615662     3.085325 0.10 
1 1 1 -9  16 22 o 61.62521 1.218955  531.4513       20.98732 33.64754      102.5  544.6067       24.56656 495.9127       40.37783 62.36472 1.409920 59.32284 2.441402 3.041882       2.819277 0.11 
1 1 1 -9  16 23 f 46.53479 1.244896  303.4622       16.17080 33.50542      -176.8 309.8594       18.32267 280.9250       34.39089 47.00404 1.396769 44.48998 2.780657 2.514061       3.111754 0.09 
1 1 1 -9  16 24 o 39.22512 1.570668  216.4177       17.17831 14.77746      7.3    219.2955       20.32326 209.2174       32.14714 39.43351 1.849819 38.20929 3.036311 1.224224       3.555420 0.04 
1 1 1 -9  16 25 o 48.82745 1.285094  334.8106       17.51589 31.68664      -128.9 356.3268       20.10386 267.0067       35.68811 50.34153 1.430813 43.09271 2.982612 7.248821       3.308051 0.13 
1 1 1 -9  16 26 o 30.56866 1.420389  131.7562       12.09778 47.20740      32.5   137.2814       13.26044 104.3286       29.54455 31.18220 1.526731 26.26365 4.165195 4.918545       4.436187 0.13 
1 1 1 -9  16 27 f 28.18589 2.077382  113.8167       16.24413 37.98085      120.5  127.8940       19.51856 82.09570       29.29958 29.77986 2.365345 22.71877 4.768232 7.061087       5.322678 0.10 
1 1 1 -9  16 28 o 12.78270 2.615688  24.58988       9.026498 37.08021      -112.3 24.58988       9.026498 0.000000       0.000000 12.78270 2.615688 ?        ?        ?              ?        0.05 
1 1 1 -9  16 29 o 15.99271 2.045981  37.50528       8.932759 19.48212      -10.8  44.27225       9.738888 1.631372       22.42340 17.39560 2.042699 9.775068 4.286461 7.620527       4.748302 0.04 
1 1 1 -9  16 30 o 26.42615 1.525330  100.2333       11.21397 9.870840      64.8   125.0850       13.10621 32.32365       21.66530 29.49328 1.596486 13.64778 4.695753 15.84551       4.959724 0.03 
1 1 1 -9  16 31 f 14.02788 3.380528  32.68911       13.09213 4.492443      -149.1 29.66383       15.04826 42.10933       26.55421 13.08327 3.855684 14.56683 5.184939 -1.483559      6.461416 0.01 
1 1 1 -9  16 32 o 8.108188 3.239403  7.923784       11.08607 10.18818      -48.7  13.12664       12.36617 -13.37568      25.02065 9.302287 3.500591 8.364801 3.969796 0.9374857      5.292770 0.01 
1 1 1 -9  17 1  o 221.1321 2.221854  6838.027       137.2708 84.17321      157.5  6597.826       210.4816 7015.809       181.0798 217.0531 3.470862 223.9081 2.894605 -6.855072      4.519471 0.54 
1 1 1 -9  17 2  o 79.03638 1.198965  872.8985       26.47551 78.44479      80.4   806.2205       41.40531 919.0165       34.43498 75.91405 1.953818 81.09010 1.519922 -5.176041      2.475392 0.21 
1 1 1 -9  17 3  o 57.27279 1.547624  458.7861       24.74153 77.59597      0.6    502.0654       47.01889 442.2138       29.09542 59.83449 2.820552 56.21272 1.855131 3.621773       3.375948 0.15 
1 1 1 -9  17 4  o 62.83960 1.273931  551.8209       22.36610 71.04610      -108.8 474.0984       32.22721 624.0416       31.06564 58.19818 1.984899 66.81715 1.664108 -8.618969      2.590189 0.16 
1 1 1 -9  17 5  o 27.34721 2.167145  105.2375       16.42286 65.26489      6.6    0.000000       0.000000 105.2375       16.42286 ?        ?        27.34721 2.167145 ?              ?        0.07 
1 1 1 -9  17 6  f 131.7091 1.523474  2424.663       56.06110 72.97981      144.6  2237.789       85.69813 2564.456       74.12077 126.4783 2.425182 135.4283 1.958933 -8.949974      3.117519 0.34 
1 1 1 -9  17 7  o 73.44230 1.188409  753.7545       24.38502 43.85795      -7.5   766.5709       42.26692 747.3603       29.85455 74.00967 2.046059 73.12337 1.461314 0.8862991      2.514318 0.13 
1 1 1 -9  17 8  o 59.48233 1.991005  495.3531       33.04141 69.69244      114.7  545.0341       60.44680 474.1835       39.45804 62.26188 3.488838 58.16362 2.433514 4.098263       4.253702 0.17 
1 1 1 -9  17 9  f 95.29456 1.601185  1269.546       42.63049 47.86940      4.3    0.000000       0.000000 1269.546       42.63049 ?        ?        95.29456 1.601185 ?              ?        0.19 
1 1 1 -9  17 10 o 80.06346 1.310781  895.9539       29.32078 57.55428      156.6  1032.204       66.13167 862.6172       32.71171 85.81152 2.761971 78.55359 1.490481 7.257935       3.138474 0.19 
1 1 1 -9  17 11 o 67.28109 1.488758  632.8366       27.98518 43.77750      152.0  688.6450       52.26420 610.4038       33.13568 70.07619 2.674366 66.04218 1.797495 4.034012       3.222301 0.13 
1 1 1 -9  17 12 f 173.1735 2.344531  4197.788       113.4353 82.06453      -117.6 0.000000       0.000000 4197.788       113.4353 ?        ?        173.1735 2.344531 ?              ?        0.52 
1 1 1 -9  17 13 o 59.43063 1.092553  493.6380       18.14111 45.06634      60.7   572.3164       30.06683 448.5999       22.74835 63.94869 1.684315 56.62651 1.439035 7.322186       2.215342 0.12 
1 1 1 -9  17 14 o 46.10463 1.524988  297.5652       19.61660 60.03627      139.5  310.9024       34.02037 290.9221       24.01002 47.03591 2.598903 45.56059 1.890326 1.475319       3.213664 0.13 
1 1 1 -9  17 15 o 19.83231 1.192739  55.18031       6.578368 29.96110      3.6    52.80008       8.063848 59.91598       11.37427 19.37313 1.501526 20.59401 2.002080 -1.220877      2.502580 0.03 
1 1 1 -9  17 16 o 82.29588 1.101437  946.7032       25.32495 31.69029      -157.5 927.1838       33.94809 971.1960       38.02792 81.42139 1.492334 83.32182 1.633552 -1.900429      2.212590 0.11 
1 1 1 -9  17 17 o 33.79454 1.266923  159.9161       11.94092 35.80561      50.2   170.2595       12.88011 96.65093       31.85449 34.86816 1.324556 25.77078 4.592602 9.097374       4.779795 0.05 
1 1 1 -9  17 18 o 62.74737 1.573634  551.2755       27.56559 46.13468      -97.4  589.3396       43.17518 525.0823       35.81548 64.78373 2.389473 61.18237 2.098345 3.601360       3.180037 0.13 
1 1 1 -9  17 19 o 49.83634 1.352557  347.7152       18.81529 51.51855      -18.8  347.7152       18.81529 0.000000       0.000000 49.83634 1.352557 ?        ?        ?              ?        0.12 
1 1 1 -9  17 20 o 22.75530 1.569394  72.83924       9.916475 27.08824      62.8   73.86202       10.23823 57.32980       39.86873 22.91116 1.609679 19.99902 6.351198 2.912142       6.552006 0.03 
1 1 1 -9  17 21 o 62.47692 1.400849  546.4930       24.45242 17.28440      5.8    561.9603       30.74758 519.8788       40.33292 63.29308 1.740429 60.76389 2.380369 2.529198       2.948771 0.06 
1 1 1 -9  17 22 o 50.82667 1.385266  362.1599       19.65308 22.51221      53.5   362.1599       19.65308 0.000000       0.000000 50.82667 1.385266 ?        ?        ?              ?        0.07 
1 1 1 -9  17 23 o 39.63389 1.277776  220.3724       14.13072 26.63067      -141.9 233.8394       15.82927 167.5302       31.35569 40.81251 1.390244 34.10709 3.332980 6.705421       3.611306 0.07 
1 1 1 -9  17 24 o 32.12984 1.368795  145.1655       12.25919 20.99846      163.3  151.0526       13.48350 117.0933       29.44359 32.75853 1.477019 28.19438 3.837308 4.564142       4.111753 0.05 
1 1 1 -9  17 25 o 37.14023 1.600193  194.6606       16.56561 15.71602      55.1   207.2332       19.70646 164.3762       30.58484 38.25911 1.849059 33.56365 3.304371 4.695454       3.786540 0.05 
1 1 1 -9  17 26 o 39.51983 2.351256  224.0102       25.84391 6.219071      -98.8  224.0102       25.84391 0.000000       0.000000 39.51983 2.351256 ?        ?        ?              ?        0.02 
1 1 1 -9  17 27 o 27.22601 1.466877  105.0963       11.11685 9.625881      -171.3 107.1757       12.15888 94.50097       27.44631 27.45922 1.591696 24.60702 4.138982 2.852203       4.434486 0.03 
1 1 1 -9  17 28 o 24.30627 1.571193  84.40183       10.61270 9.067696      -75.2  89.55320       11.80376 62.67112       24.24354 24.99316 1.700523 19.40109 4.551579 5.592073       4.858873 0.02 
1 1 1 -9  17 29 o 5.989060 2.508481  1.548344       7.051962 13.67867      28.3   0.3534856      7.226583 25.38018       32.27405 5.806567 2.489767 13.27083 5.444448 -7.464265      5.986731 0.01 
1 1 1 -9  17 30 o 7.666983 2.737048  8.144620       7.404933 25.83492      -146.1 9.088699       8.093380 3.292904       18.34735 8.033393 2.862152 8.937582 3.899202 -0.9041891     4.836909 0.02 
1 1 1 -9  17 31 o 30.89912 1.889520  140.8664       16.23405 12.16540      59.9   150.6795       18.70547 110.9165       32.67859 31.74383 2.121281 23.86229 5.058839 7.881535       5.485589 0.05 
1 1 1 -9  18 1  o 54.31642 1.127929  412.2748       17.11685 60.65650      156.8  447.7592       28.98875 393.2811       21.20881 56.56048 1.836885 53.02576 1.432903 3.534718       2.329669 0.12 
1 1 1 -9  18 2  o 95.67414 1.424123  1279.383       38.06737 48.31523      -62.9  1313.233       56.59630 1251.417       51.44274 96.90184 2.090476 94.60088 1.946337 2.300957       2.856277 0.17 
1 1 1 -9  18 3  o 167.7878 2.015200  3937.036       94.46903 52.71927      -130.0 4311.741       144.5835 3657.902       124.7900 175.4832 2.948985 161.6539 2.763012 13.82925       4.041132 0.32 
1 1 1 -9  18 4  o 31.85221 1.459212  142.1085       12.95131 93.04356      -179.0 287.9858       35.03524 119.0187       13.93865 45.27153 2.783388 29.12651 1.720523 16.14502       3.272224 0.12 
1 1 1 -9  18 5  o 75.57449 1.210330  798.1964       25.55583 18.50950      -115.4 737.8248       41.98662 833.7250       32.20945 72.60202 2.072029 77.22986 1.492751 -4.627838      2.553744 0.06 
1 1 1 -9  18 6  o 108.9899 1.375946  1660.324       41.89847 102.2499      25.3   1749.657       71.48810 1613.582       51.71082 111.8290 2.288065 107.4279 1.722874 4.401154       2.864181 0.42 
1 1 1 -9  18 7  f 114.3284 1.583136  1827.341       50.56887 35.29875      148.0  2138.886       124.3871 1765.653       55.34933 123.4418 3.610515 112.3718 1.762967 11.06996       4.017943 0.17 
1 1 1 -9  18 8  o 110.9701 1.574117  1721.611       48.80380 65.66953      110.2  1828.070       75.29859 1644.495       64.08703 114.2936 2.358056 108.4218 2.115644 5.871788       3.168025 0.30 
1 1 1 -9  18 9  o 104.5104 2.091475  1528.044       61.06928 15.78530      30.6   1636.248       93.00781 1446.040       80.96842 108.0108 3.085223 101.5633 2.856273 6.447556       4.204391 0.07 
1 1 1 -9  18 10 o 111.6001 1.524022  1741.298       47.51892 46.31275      -173.2 1903.800       103.7135 1698.121       53.46039 116.4838 3.189833 110.1941 1.736453 6.289742       3.631846 0.22 
1 1 1 -9  18 11 o 53.66695 1.224121  402.5750       18.35448 59.00659      31.5   378.8885       40.19313 408.8159       20.63130 51.92788 2.780525 54.06022 1.367057 -2.132339      3.098413 0.14 
1 1 1 -9  18 12 o 88.95448 1.220193  1106.073       30.32543 37.90723      -121.0 1144.896       48.72677 1081.529       38.74297 90.46055 1.927958 87.94386 1.576800 2.516693       2.490647 0.16 
1 1 1 -9  18 13 o 41.07795 1.877268  236.5838       21.48801 78.06834      80.0   0.000000       0.000000 236.5838       21.48801 ?        ?        41.07795 1.877268 ?              ?        0.14 
1 1 1 -9  18 14 o 26.40008 1.221285  97.64127       8.983692 40.33471      -86.9  114.3674       14.06238 86.10790       11.67722 28.53621 1.772561 24.75199 1.698870 3.784224       2.455225 0.05 
1 1 1 -9  18 15 o 35.25143 1.000714  173.8271       9.845960 31.11269      -43.9  104.8527       12.26094 299.0725       16.52193 27.33031 1.612886 46.23176 1.280348 -18.90145      2.059294 0.05 
1 1 1 -9  18 16 o 33.70186 1.245667  159.0316       11.70897 37.92394      117.0  154.1022       15.26631 166.0744       18.24767 33.14525 1.653773 34.38957 1.906659 -1.244320      2.523948 0.06 
1 1 1 -9  18 17 o 97.82328 1.722451  1339.499       47.07604 22.62951      162.2  1281.040       74.68233 1378.041       60.64072 95.46584 2.803042 99.15919 2.188873 -3.693352      3.556432 0.10 
1 1 1 -9  18 18 o 45.95807 1.167069  295.5659       14.97331 13.28970      5.7    305.3020       17.63857 270.4524       28.32849 46.69564 1.353427 43.84568 2.320787 2.849960       2.686599 0.03 
1 1 1 -9  18 19 o 33.23203 1.277707  154.7297       11.84102 25.35849      -93.9  168.0421       13.51906 110.8682       24.53916 34.62429 1.400398 27.86322 3.210876 6.761078       3.502975 0.04 
1 1 1 -9  18 20 o 23.95945 1.503342  80.70763       10.01270 49.72124      93.4   82.93678       10.99374 69.86333       24.24803 24.27594 1.630362 21.81629 4.129361 2.459644       4.439561 0.07 
1 1 1 -9  18 21 o 42.33415 1.386506  251.2970       16.37711 47.27897      -151.0 251.2970       16.37711 0.000000       0.000000 42.33415 1.386506 ?        ?        ?              ?        0.12 
1 1 1 -9  18 22 f 12.34797 2.358378  22.21886       7.839554 13.98790      5.8    22.77703       8.281118 17.39973       24.33279 12.48808 2.461016 12.79552 4.888305 -0.3074408     5.472853 0.01 
1 1 1 -9  18 23 o 42.11409 1.394275  249.2086       16.38278 12.77536      116.5  249.2086       16.38278 0.000000       0.000000 42.11409 1.394275 ?        ?        ?              ?        0.04 
1 1 1 -9  18 24 o 23.83821 1.476935  80.21859       9.788308 22.63060      95.0   80.30299       10.49212 79.65211       27.18342 23.83209 1.584764 22.86994 4.414190 0.9621506      4.690048 0.05 
1 1 1 -9  18 25 o 6.923609 2.791674  3.344706       8.313317 30.43579      146.2  5.855202       8.953853 -12.34243      22.38216 7.671198 2.956446 8.828692 4.040113 -1.157495      5.006305 0.02 
1 1 1 -9  18 26 o 33.32355 1.377834  156.9141       12.80033 45.29495      -81.1  164.2232       14.20138 125.2578       29.55486 34.05764 1.496119 28.71049 3.775929 5.347145       4.061529 0.16 
1 1 1 -9  18 27 o 28.37504 1.564560  114.6874       12.35536 6.331807      52.0   134.9081       14.12259 48.72041       25.50824 30.74917 1.649922 16.96909 5.024900 13.78008       5.288844 0.02 
1 1 1 -9  18 28 f 17.50525 1.831428  44.50295       8.824735 19.46308      123.2  42.54728       9.619085 54.89823       22.17706 17.02579 2.064276 18.01534 4.436016 -0.9895496     4.892797 0.04 
1 1 1 -9  18 29 o 11.18152 2.612353  19.43929       8.013064 13.10671      -157.1 25.31350       8.844393 -7.474945      18.93147 12.81737 2.559442 8.016918 3.686012 4.800455       4.487474 0.02 
1 1 1 -9  18 30 o 34.00249 1.832523  169.4668       17.34457 10.23155      12.6   207.2819       20.34381 68.82631       33.18840 37.50055 1.948390 17.64569 5.810829 19.85486       6.128781 0.05 
1 1 1 -9  18 31 o 11.94642 4.947392  26.33504       26.98468 10.71809      -73.9  0.000000       0.000000 26.33504       26.98468 ?        ?        11.94642 4.947392 ?              ?        0.02 
1 1 1 -9  19 1  f 58.07406 1.648922  471.8922       26.72719 63.16937      33.4   0.000000       0.000000 471.8922       26.72719 ?        ?        58.07406 1.648922 ?              ?        0.14 
1 1 1 -9  19 2  o 200.8572 2.062274  5642.946       115.7296 27.53002      -2.1   6337.688       204.1610 5314.015       140.4796 212.6237 3.436769 194.8454 2.580550 17.77824       4.297746 0.22 
1 1 1 -9  19 3  o 36.10447 1.216708  182.3853       12.25568 8.486553      124.8  249.3394       24.19230 159.2701       14.21468 42.17072 2.059543 33.72025 1.512665 8.450478       2.555362 0.01 
1 1 1 -9  19 4  o 83.35394 1.244084  971.0493       28.97254 53.53601      139.8  1018.208       49.54621 946.5444       35.71532 85.31738 2.078558 82.28445 1.553552 3.032928       2.594981 0.18 
1 1 1 -9  19 5  o 86.65135 1.259887  1049.424       30.50127 78.86483      -49.1  1043.892       51.20615 1052.467       37.97282 86.38257 2.121706 86.76489 1.566455 -0.3823242     2.637313 0.28 
1 1 1 -9  19 6  o 16.93933 1.946729  40.66196       9.045962 29.80027      119.6  0.000000       0.000000 40.66196       9.045962 ?        ?        16.93933 1.946729 ?              ?        0.02 
1 1 1 -9  19 7  o 47.66415 1.199044  317.7281       15.95486 69.20222      -58.4  310.9148       31.33317 320.1130       18.53819 47.07001 2.390416 47.83363 1.388619 -0.7636223     2.764480 0.14 
1 1 1 -9  19 8  o 14.13469 2.124502  28.57662       8.130545 68.65630      75.6   5.315593       20.49719 32.92002       8.857161 10.59874 4.342473 15.18895 2.146951 -4.590216      4.844220 0.04 
1 1 1 -9  19 9  o 57.47804 1.235822  461.7867       19.84580 49.81808      -85.0  534.5306       45.90496 445.0653       22.00886 61.71580 2.668578 56.42319 1.396140 5.292606       3.011730 0.13 
1 1 1 -9  19 10 o 118.3596 1.576537  1958.974       52.13372 31.22750      -51.8  2022.393       109.1120 1940.213       59.34614 120.0180 3.256995 117.7731 1.803581 2.244949       3.723025 0.17 
1 1 1 -9  19 11 o 19.46875 2.177212  53.71739       11.64013 21.55468      -20.1  42.66314       25.00373 56.77597       13.15225 17.19017 4.942827 19.99215 2.402768 -2.801975      5.495893 0.02 
1 1 1 -9  19 12 o 25.74056 2.201508  93.44192       15.68063 76.67485      123.5  0.000000       0.000000 93.44192       15.68063 ?        ?        25.74056 2.201508 ?              ?        0.09 
1 1 1 -9  19 13 o 118.8923 1.415097  1976.656       47.00573 81.33800      29.5   2145.365       78.36515 1881.842       58.74778 123.7636 2.266309 115.9679 1.813187 7.795685       2.902379 0.40 
1 1 1 -9  19 14 o 42.54959 1.114747  253.2627       13.24062 31.96784      -137.8 260.8324       20.54361 247.8839       17.31719 43.14174 1.707761 42.07298 1.475490 1.068764       2.256882 0.06 
1 1 1 -9  19 15 o 91.47680 1.130880  1169.894       28.90268 54.19343      -21.0  1134.478       39.08769 1212.618       42.93128 90.04990 1.553624 93.09053 1.650659 -3.040627      2.266809 0.23 
1 1 1 -9  19 16 o 43.46011 1.159360  264.2893       14.06475 4.458408      129.5  254.3671       18.19517 279.0196       22.16967 42.60937 1.530899 44.60669 1.782477 -1.997322      2.349654 0.01 
1 1 1 -9  19 17 o 53.30012 1.307138  397.4105       19.46528 24.43871      62.5   412.8660       24.87835 373.0138       31.25681 54.28025 1.642361 51.52964 2.175982 2.750614       2.726215 0.06 
1 1 1 -9  19 18 o 33.26256 1.245077  154.9929       11.55036 28.14871      164.6  171.1660       13.17371 101.2336       24.01802 34.94891 1.351709 26.58985 3.304100 8.359056       3.569901 0.05 
1 1 1 -9  19 19 o 50.96461 1.186136  363.4089       16.88939 27.40393      172.6  396.3287       20.00177 281.6248       31.52640 53.19398 1.346929 44.67032 2.536488 8.523659       2.871931 0.08 
1 1 1 -9  19 20 o 39.26356 1.235471  216.0203       13.53605 45.85459      -32.7  220.0712       15.36324 201.9641       28.61807 39.61428 1.390253 37.73457 2.733023 1.879711       3.066303 0.11 
1 1 1 -9  19 21 o 22.02776 1.584466  68.43301       9.686184 49.47645      -136.2 70.03045       10.55476 59.90804       24.38276 22.26754 1.709620 19.98413 4.478212 2.283415       4.793452 0.07 
1 1 1 -9  19 22 o 16.04222 2.059762  36.88540       9.019162 34.48072      70.4   36.88540       9.019162 0.000000       0.000000 16.04222 2.059762 ?        ?        ?              ?        0.04 
1 1 1 -9  19 23 o 45.63509 1.337583  292.7138       17.03576 28.95875      99.9   301.1358       18.01791 221.7185       52.31330 46.27510 1.395219 38.18351 5.025608 8.091591       5.215685 0.12 
1 1 1 -9  19 24 o 37.17540 1.877425  196.0763       19.43663 16.56505      -109.8 245.3990       25.86647 132.1085       29.45738 41.46874 2.240897 29.85309 3.604673 11.61565       4.244442 0.06 
1 1 1 -9  19 25 o 21.82094 1.561015  67.62653       9.453945 15.23376      3.6    69.98258       10.20958 53.45432       25.04001 22.17621 1.659862 18.22771 4.837290 3.948503       5.114149 0.03 
1 1 1 -9  19 26 o 27.65516 1.417764  108.4627       10.91790 9.232306      156.6  112.0151       11.99575 91.31714       26.35358 28.06955 1.535460 24.12000 4.054357 3.949549       4.335371 0.03 
1 1 1 -9  19 27 o 4.869303 2.192329  -2.685826      6.270156 8.052976      13.6   -2.678832      6.546555 -2.763439      21.80893 4.992305 2.244561 9.227304 4.126655 -4.234999      4.697588 0.00 
1 1 1 -9  19 28 o 10.33784 3.145299  16.76544       9.894164 7.579898      130.6  20.77229       11.28985 3.498660       20.54328 11.39184 3.334935 9.479452 4.130934 1.912384       5.309088 0.01 
1 1 1 -9  19 29 o 8.032389 3.210235  7.041862       10.89115 6.665642      -39.6  16.04929       12.28588 -26.01039      23.53457 10.10131 3.532782 7.548955 3.651722 2.552359       5.080908 0.01 
1 1 1 -9  19 30 o 13.82826 5.219795  40.23780       27.54260 3.729051      -137.3 0.000000       0.000000 40.23780       27.54260 ?        ?        13.82826 5.219795 ?              ?        0.01 
1 1 1 -9  20 1  o 58.21346 1.650801  474.2221       26.82194 53.47274      26.9   495.6325       32.52718 428.7321       47.41247 59.49342 1.959565 55.22364 3.085225 4.269783       3.654929 0.13 
1 1 1 -9  20 2  o 92.45515 1.285959  1194.791       33.21766 56.81169      -133.6 1280.659       56.47276 1149.366       41.07483 95.67323 2.112700 90.66523 1.621527 5.008003       2.663240 0.21 
1 1 1 -9  20 3  o 98.07303 1.329065  1344.468       36.41721 48.32024      -121.7 1282.415       58.39730 1383.956       46.58514 95.73248 2.183347 99.48459 1.676026 -3.752106      2.752465 0.20 
1 1 1 -9  20 4  o 103.9207 1.507239  1509.872       43.76180 48.17615      89.7   1421.023       89.88021 1537.480       50.10147 100.6220 3.201203 104.8541 1.710228 -4.232132      3.629405 0.21 
1 1 1 -9  20 5  o 72.45086 1.233902  733.6905       24.97670 25.07223      22.0   767.6921       45.25256 718.7944       29.95225 74.03358 2.190188 71.70214 1.495156 2.331436       2.651870 0.08 
1 1 1 -9  20 6  o 169.8120 1.821515  4033.378       86.41954 30.82868      -115.8 4437.519       151.5358 3838.586       105.2046 177.9132 3.048571 165.6020 2.273832 12.31114       3.803169 0.23 
1 1 1 -9  20 7  o 96.86503 1.436237  1311.808       38.86906 79.53431      31.0   1389.130       83.41644 1290.364       43.92960 99.49673 3.004206 96.05827 1.636860 3.438454       3.421194 0.34 
1 1 1 -9  20 8  o 135.5562 1.722258  2570.146       65.22713 14.18143      -71.7  2427.254       127.2401 2621.082       75.96835 131.4405 3.467874 136.8648 1.986690 -5.424255      3.996635 0.09 
1 1 1 -9  20 9  o 160.5502 1.927097  3606.720       86.44210 15.88081      -73.0  3836.627       183.7507 3541.381       97.95844 165.1478 3.982404 159.0492 2.204446 6.098557       4.551826 0.12 
1 1 1 -9  20 10 o 104.5645 1.726923  1529.512       50.45081 21.82859      22.2   1617.151       91.91182 1491.720       60.35616 107.3147 3.068652 103.2311 2.092668 4.083580       3.714281 0.10 
1 1 1 -9  20 11 o 140.3057 1.754677  2754.215       68.78334 19.24722      -165.1 2744.268       138.7822 2757.455       79.19431 139.6744 3.559261 140.3532 2.019578 -0.6788025     4.092315 0.12 
1 1 1 -9  20 12 o 97.19915 1.614717  1321.653       43.85001 24.15575      -39.4  1322.550       54.45335 1319.998       73.95865 97.19504 2.005255 96.97318 2.732497 0.2218552      3.389335 0.11 
1 1 1 -9  20 13 o 71.36276 1.493617  712.3516       29.77980 45.73163      35.8   0.000000       0.000000 712.3516       29.77980 ?        ?        71.36276 1.493617 ?              ?        0.15 
1 1 1 -9  20 14 o 49.69547 1.229882  345.3377       17.07620 85.54074      -173.9 408.2981       32.90364 322.1293       19.97709 53.93443 2.188112 47.96223 1.492626 5.972202       2.648729 0.20 
1 1 1 -9  20 15 o 34.78605 1.033557  169.3224       10.03387 42.59556      -35.9  177.6502       12.78742 155.9799       16.18585 35.61604 1.287185 33.33262 1.744089 2.283424       2.167647 0.07 
1 1 1 -9  20 16 o 66.20574 1.154500  612.9971       21.35504 17.67700      -92.2  653.0271       26.28412 535.2550       36.62934 68.31709 1.377061 61.74648 2.126448 6.570606       2.533392 0.06 
1 1 1 -9  20 17 o 16.05070 1.628731  36.44669       7.202870 57.56609      136.1  39.96883       7.768703 14.87606       19.22544 16.81007 1.676456 11.70596 4.373146 5.104107       4.683472 0.05 
1 1 1 -9  20 18 o 30.55720 1.222642  130.8677       10.41708 26.23278      -85.7  133.1429       11.58833 121.2889       23.77809 30.81118 1.349449 29.17697 2.957749 1.634212       3.251045 0.05 
1 1 1 -9  20 19 o 46.94778 1.673167  309.4799       21.91140 47.28815      -62.8  365.3294       31.60603 257.7987       30.40372 50.91699 2.227144 42.69085 2.560838 8.226139       3.393826 0.13 
1 1 1 -9  20 20 o 4.242418 2.050695  -11.87112      7.387452 18.43284      -1.0   -10.59322      7.951952 -19.92521      19.96330 4.622482 2.206180 7.751814 3.638016 -3.129332      4.254691 0.00 
1 1 1 -9  20 21 o 25.19932 1.332858  89.31857       9.350531 29.13435      68.3   84.63410       10.10436 117.2461       24.67148 24.50743 1.482642 28.48256 3.153050 -3.975126      3.484243 0.06 
1 1 1 -9  20 22 o 16.20319 1.796700  37.45977       7.997131 24.89905      24.3   40.16537       8.513288 17.15520       23.32180 16.77530 1.846945 12.45811 4.779107 4.317192       5.123580 0.04 
1 1 1 -9  20 23 f 29.90552 1.495129  126.2470       12.45264 30.46381      -176.8 126.2470       12.45264 0.000000       0.000000 29.90552 1.495129 ?        ?        ?              ?        0.09 
1 1 1 -9  20 24 o 10.94742 2.500730  17.87173       7.480639 30.25357      -24.1  17.19912       7.612126 36.83850       40.42218 10.72777 2.572903 16.25761 6.277412 -5.529835      6.784226 0.03 
1 1 1 -9  20 25 o 24.84078 1.494045  87.64407       10.32114 35.00387      24.0   94.89887       11.34863 52.93444       24.82309 25.82710 1.580305 17.92721 4.842680 7.899891       5.094008 0.09 
1 1 1 -9  20 26 o 19.12190 1.698172  52.60680       8.978174 38.84653      154.6  52.07903       9.726895 55.64446       23.33579 18.97097 1.858999 18.19373 4.591412 0.7772427      4.953478 0.09 
1 1 1 -9  20 27 o 53.27631 1.463853  404.9896       21.76860 16.38290      -29.4  404.9896       21.76860 0.000000       0.000000 53.27631 1.463853 ?        ?        ?              ?        0.11 
1 1 1 -9  20 28 o 10.82576 3.050919  18.81249       9.621529 9.101761      69.9   30.98690       11.12928 -17.20977      19.14382 13.96952 2.944481 7.229250 3.442706 6.740274       4.530143 0.01 
1 1 1 -9  20 29 o 11.20624 4.759427  18.07168       25.96248 5.588531      179.2  0.000000       0.000000 18.07168       25.96248 ?        ?        11.20624 4.759427 ?              ?        0.01 
1 1 1 -9  21 1  o 45.17152 1.204729  285.4077       15.19067 34.50057      -51.4  344.7216       28.59896 262.0964       17.92895 49.59115 2.068664 43.27104 1.485221 6.320110       2.546616 0.06 
1 1 1 -9  21 2  o 65.68743 1.724953  603.8876       31.62964 41.11341      -54.9  642.2586       39.26810 533.0029       53.37220 67.71571 2.078040 61.57355 3.112584 6.142166       3.742516 0.11 
1 1 1 -9  21 3  o 35.07925 1.380599  172.3002       13.50454 58.93539      154.7  329.8087       41.02010 153.1535       14.30180 48.40376 3.048727 33.05864 1.552781 15.34512       3.421383 0.09 
1 1 1 -9  21 4  o 48.30700 1.388324  326.5154       18.71807 68.66492      22.1   252.5333       31.78358 365.7995       23.16049 42.36891 2.699035 51.11837 1.623720 -8.749458      3.149803 0.14 
1 1 1 -9  21 5  o 170.5909 1.837835  4071.116       87.59374 23.81027      -135.1 4530.070       155.2664 3856.854       106.0879 179.7148 3.092309 165.9759 2.287757 13.73888       3.846584 0.18 
1 1 1 -9  21 6  o 147.2804 1.663646  3033.875       68.45684 12.54339      122.1  3134.375       115.7028 2979.745       84.91435 149.5396 2.769346 145.9105 2.082974 3.629089       3.465264 0.08 
1 1 1 -9  21 7  o 16.36470 2.028829  38.05252       9.077546 56.65062      -118.0 45.71870       25.58994 36.94900       9.708934 17.74176 4.966925 16.09495 2.218000 1.646811       5.439657 0.04 
1 1 1 -9  21 8  f 113.9243 1.555625  1815.172       49.51448 47.30614      -58.7  1723.904       97.92542 1846.522       57.39161 110.7768 3.167247 114.8825 1.788067 -4.105721      3.637120 0.24 
1 1 1 -9  21 9  o 215.5425 2.810568  6516.070       169.2535 41.31211      -39.8  6802.423       305.9271 6389.761       203.1815 219.2848 4.993426 213.2421 3.410362 6.042709       6.046889 0.38 
1 1 1 -9  21 10 o 131.5152 1.689245  2419.936       62.06966 66.51105      148.1  2665.969       135.1406 2354.158       69.87602 137.6409 3.517089 129.6851 1.928534 7.955811       4.011130 0.37 
1 1 1 -9  21 11 o 81.67847 1.545132  933.2537       35.26014 5.824622      -121.8 959.2524       64.55855 922.2012       42.09299 82.63053 2.800467 81.16837 1.856146 1.462158       3.359746 0.02 
1 1 1 -9  21 12 o 62.97458 1.112487  554.4362       19.57362 64.57318      97.6   535.6795       30.28831 567.8870       25.64908 61.83944 1.754842 63.71700 1.440806 -1.877560      2.270549 0.19 
1 1 1 -9  21 13 o 36.18729 1.232466  183.3389       12.44250 56.62343      -73.9  182.6838       21.83283 183.6540       15.14211 36.03784 2.178580 36.19914 1.500445 -0.1612968     2.645287 0.10 
1 1 1 -9  21 14 o 33.99105 2.120215  162.5936       20.03491 26.04238      133.0  0.000000       0.000000 162.5936       20.03491 ?        ?        33.99105 2.120215 ?              ?        0.04 
1 1 1 -9  21 15 o 78.48799 1.186651  861.6335       26.02178 36.18611      170.7  1029.171       42.06720 757.7950       33.11819 85.71708 1.756570 73.56856 1.611252 12.14852       2.383626 0.14 
1 1 1 -9  21 16 o 47.83065 1.109514  319.9792       14.82689 26.52683      -17.7  336.0213       17.35571 276.6461       28.52482 48.98944 1.269097 44.32502 2.311352 4.664425       2.636846 0.07 
1 1 1 -9  21 17 o 33.36057 1.812274  156.5256       16.82808 11.96805      23.2   197.2741       22.89965 108.6863       24.81223 37.40894 2.200723 27.53034 3.290956 9.878592       3.958987 0.02 
1 1 1 -9  21 18 o 22.36333 2.078100  70.88972       12.83560 17.13088      -112.7 75.70130       15.67975 61.11538       22.34802 23.04939 2.473480 20.33449 4.075715 2.714897       4.767552 0.02 
1 1 1 -9  21 19 o 61.50642 1.632209  531.3911       28.02354 21.65941      -25.8  596.4056       43.12539 483.8731       36.86861 64.96532 2.379991 58.54161 2.258378 6.423710       3.280949 0.09 
1 1 1 -9  21 20 o 8.960910 3.931229  -3.535295      18.88009 8.348521      -39.0  0.000000       0.000000 -3.535295      18.88009 ?        ?        8.960910 3.931229 ?              ?        0.01 
1 1 1 -9  21 21 o 35.89402 1.771218  182.0479       17.70767 17.59320      133.6  192.1178       23.31450 168.3196       27.22198 36.74014 2.282573 34.19170 2.876271 2.548447       3.671931 0.06 
1 1 1 -9  21 22 o 12.92733 2.858979  24.91058       10.05165 12.28444      -85.9  19.28817       11.15758 49.12892       23.15693 11.39871 3.309220 17.76390 4.622227 -6.365197      5.684710 0.02 
1 1 1 -9  21 23 o 38.44638 2.326641  212.1699       24.87472 17.72464      53.3   212.1699       24.87472 0.000000       0.000000 38.44638 2.326641 ?        ?        ?              ?        0.07 
1 1 1 -9  21 24 o 24.94863 2.149504  89.86623       14.83695 8.894386      41.2   121.5919       18.52243 33.06103       24.78488 28.97870 2.306773 14.56510 5.022009 14.41359       5.526462 0.02 
1 1 1 -9  21 25 o 10.24668 3.403380  15.57377       11.37756 4.451849      -147.7 15.57377       11.37756 0.000000       0.000000 10.24668 3.403380 ?        ?        ?              ?        0.01 
1 1 1 -9  21 26 o 20.96328 1.807045  63.68637       10.48053 12.33297      59.4   76.10947       11.68466 12.55953       23.70423 22.91433 1.840619 11.07278 4.615543 11.84154       4.969016 0.03 
1 1 1 -9  21 27 o 34.13525 1.280437  166.0602       12.18994 18.51511      -117.3 192.7714       14.08513 86.35246       24.33124 36.72660 1.375109 22.71150 3.979456 14.01510       4.210344 0.09 
1 1 1 -9  21 28 o 13.79609 5.159075  38.06072       26.77005 12.15695      59.5   0.000000       0.000000 38.06072       26.77005 ?        ?        13.79609 5.159075 ?              ?        0.02 
1 1 1 -9  21 29 o 10.06211 4.550817  6.976207       27.37367 6.091346      -32.3  0.000000       0.000000 6.976207       27.37367 ?        ?        10.06211 4.550817 ?              ?        0.01 
1 1 1 -9  22 1  o 82.51893 1.404108  952.0931       32.37165 48.44627      -47.5  1032.968       73.03518 932.3203       36.11270 85.75474 3.053211 81.64760 1.583091 4.107140       3.439225 0.16 
1 1 1 -9  22 2  o 80.71071 1.278045  910.6904       28.81961 49.13438      57.4   860.2250       47.84275 939.4316       36.10538 78.35526 2.187572 81.95829 1.576770 -3.603027      2.696604 0.16 
1 1 1 -9  22 3  o 52.52940 1.249846  385.7480       18.34297 35.95705      -99.7  409.7600       35.75653 377.1720       21.36902 54.03637 2.374214 51.91387 1.474792 2.122501       2.794978 0.08 
1 1 1 -9  22 4  o 71.23514 2.968465  713.0895       58.95005 66.55381      27.5   0.000000       0.000000 713.0895       58.95005 ?        ?        71.23514 2.968465 ?              ?        0.20 
1 1 1 -9  22 5  o 50.74171 1.259071  359.9572       17.84950 79.38052      -154.3 444.5182       36.83363 334.0048       20.40556 56.28471 2.347457 48.84754 1.496952 7.437172       2.784137 0.18 
1 1 1 -9  22 6  o 97.88278 1.463368  1339.890       40.01941 42.99117      -131.1 1455.589       87.08723 1308.917       45.05873 101.7873 3.065811 96.72906 1.667290 5.058228       3.489850 0.19 
1 1 1 -9  22 7  o 138.6497 2.023567  2691.347       78.38760 86.72498      -40.7  2912.323       146.5023 2602.707       92.78684 143.8305 3.648659 136.2803 2.436928 7.550247       4.387634 0.49 
1 1 1 -9  22 8  o 44.41567 1.318607  276.0959       16.34487 23.65549      -114.8 231.8400       35.63885 287.8839       18.39333 40.50144 3.174864 45.34587 1.453695 -4.844425      3.491847 0.05 
1 1 1 -9  22 9  o 130.3954 1.949735  2380.619       71.03116 68.40029      -55.8  2448.261       127.0819 2349.886       85.66145 131.8725 3.452170 129.4814 2.367920 2.391083       4.186230 0.39 
1 1 1 -9  22 10 f 81.88602 1.556156  938.1566       35.60194 32.37012      97.4   1022.273       66.88271 904.8989       42.05518 85.28294 2.810830 80.39354 1.872352 4.889404       3.377346 0.13 
1 1 1 -9  22 11 o 32.66447 1.379692  149.5122       12.56289 18.06702      -135.7 182.2255       30.85099 143.0093       13.75498 35.86520 3.109519 31.93196 1.546382 3.933237       3.472810 0.03 
1 1 1 -9  22 12 o 12.86248 1.758988  23.59430       6.155758 49.23598      -43.8  25.87611       8.900712 21.50220       8.522698 13.36853 2.474135 12.14674 2.590450 1.221786       3.582147 0.03 
1 1 1 -9  22 13 o 83.20139 1.323165  968.4756       30.75780 36.69175      -150.0 978.0477       43.30127 958.7276       43.69764 83.55154 1.854963 82.71749 1.890818 0.8340454      2.648789 0.15 
1 1 1 -9  22 14 o 54.02044 1.105242  408.1203       16.68116 44.70840      77.5   434.1433       25.40426 388.3958       22.11728 55.65483 1.635552 52.65208 1.505051 3.002743       2.222658 0.13 
1 1 1 -9  22 15 o 43.72469 1.120318  267.6103       13.67480 18.60338      -99.3  302.3165       15.70018 158.5258       27.83446 46.46787 1.210350 33.39233 3.015972 13.07554       3.249774 0.05 
1 1 1 -9  22 16 o 40.55732 1.625746  230.9113       18.38450 23.01654      167.4  224.0102       25.17752 238.7936       26.90787 39.85259 2.270631 41.13681 2.350986 -1.284214      3.268471 0.06 
1 1 1 -9  22 17 o 21.77086 2.035132  67.19731       12.23536 48.44814      19.0   56.83327       14.69208 90.65112       22.10168 19.88177 2.715872 25.07980 3.229055 -5.198034      4.219331 0.07 
1 1 1 -9  22 18 o 71.74412 1.651750  722.7740       33.10864 25.79490      -139.0 780.1206       51.63366 682.7307       43.14642 74.25121 2.492496 69.54829 2.223340 4.702927       3.340027 0.14 
1 1 1 -9  22 19 o 4.256394 2.026830  -8.522226      6.632917 20.40216      173.2  -4.499300      7.097263 -36.28311      18.64389 5.019481 2.288596 6.310548 3.095583 -1.291067      3.849715 0.01 
1 1 1 -9  22 20 o 39.80746 1.702271  223.6609       18.88861 10.73836      -33.1  248.6455       26.01365 195.7986       27.47094 41.82408 2.234308 36.95688 2.678706 4.867195       3.488209 0.04 
1 1 1 -9  22 21 o 42.25821 1.758294  252.6461       20.71398 5.920305      160.1  303.8365       29.10838 200.1288       29.48321 46.16229 2.263844 37.20913 2.857931 8.953159       3.645924 0.03 
1 1 1 -9  22 22 f 9.866787 3.054364  14.20772       9.280005 11.41278      -68.3  15.03523       10.34844 10.80965       20.97034 10.18267 3.236001 11.01005 4.435794 -0.8273821     5.490717 0.01 
1 1 1 -9  22 23 o 12.99421 2.943545  25.64189       10.43777 9.418186      71.9   36.99128       12.01678 -9.231833      21.06450 15.70422 2.843462 8.669736 3.948981 7.034482       4.866182 0.01 
1 1 1 -9  22 24 o 16.53871 2.521666  40.74539       11.28395 17.46054      -73.9  39.32113       13.38595 44.24251       20.97539 15.99909 3.106655 16.34735 4.466564 -0.3482561     5.440726 0.04 
1 1 1 -9  22 25 o 17.76101 2.458625  47.22901       11.87349 19.01028      -94.2  62.18048       14.55191 17.44795       20.53752 20.32957 2.623085 11.37415 4.451175 8.955417       5.166578 0.05 
1 1 1 -9  22 26 o 6.962915 3.056861  -0.5098953     11.43393 16.95834      99.5   -0.5098953     11.43393 0.000000       0.000000 6.962915 3.056861 ?        ?        ?              ?        0.01 
1 1 1 -9  22 28 o 7.956996 3.832009  -20.20484      25.22315 4.955716      -1.9   0.000000       0.000000 -20.20484      25.22315 ?        ?        7.956996 3.832009 ?              ?        0.00 
1 1 1 -9  23 1  o 50.50170 1.350993  356.8892       19.04494 35.85216      -81.3  429.3051       46.61776 342.3817       20.86561 55.21609 3.033519 49.45305 1.511951 5.763046       3.389429 0.08 
1 1 1 -9  23 2  o 65.10038 1.280132  592.5660       23.28355 31.90490      -120.2 596.0923       42.98883 591.1021       27.69792 65.18105 2.364524 65.00773 1.525005 0.1733170      2.813648 0.09 
1 1 1 -9  23 3  o 106.3200 1.419436  1580.867       42.16396 35.87605      -18.7  1861.651       78.80791 1468.259       49.90773 115.2495 2.447484 102.4342 1.743861 12.81525       3.005200 0.17 
1 1 1 -9  23 4  o 49.82249 1.277742  347.3109       17.77137 43.21623      -175.7 436.6704       37.31395 321.0949       20.21079 55.76741 2.400480 47.88828 1.512475 7.879139       2.837232 0.10 
1 1 1 -9  23 5  o 119.6446 2.365920  2006.268       79.08677 24.01434      150.9  2115.970       115.4713 1909.338       108.5413 122.6198 3.373771 116.4832 3.338637 6.136581       4.746454 0.13 
1 1 1 -9  23 6  f 77.61646 1.551915  842.8021       33.65369 20.12556      -91.4  973.7662       66.53516 797.7778       39.01203 83.23390 2.865420 75.49153 1.849650 7.742371       3.410547 0.07 
1 1 1 -9  23 7  o 84.67150 1.390284  1002.750       32.88906 12.79151      -63.6  1136.474       72.77316 968.4263       36.86914 89.90845 2.900873 83.19423 1.586204 6.714218       3.306222 0.05 
1 1 1 -9  23 8  o 62.32598 1.311150  543.2792       22.83139 56.42079      -178.9 602.3257       50.07291 527.7813       25.65328 65.44071 2.744792 61.41988 1.494938 4.020832       3.125495 0.17 
1 1 1 -9  23 9  o 35.02192 1.708112  172.1091       16.66308 34.75421      116.1  199.9477       33.31700 162.8227       19.24263 37.55950 3.205547 34.02911 2.033236 3.530384       3.795995 0.06 
1 1 1 -9  23 10 o 25.19405 1.749537  89.30806       12.23843 37.95224      4.7    0.000000       0.000000 89.30806       12.23843 ?        ?        25.19405 1.749537 ?              ?        0.05 
1 1 1 -9  23 11 o 103.0136 1.483272  1485.197       42.68999 56.99922      101.7  1727.151       94.54050 1423.227       47.84562 110.7101 3.059401 100.8122 1.698707 9.897919       3.499363 0.29 
1 1 1 -9  23 12 o 68.65922 1.467237  659.8306       28.14556 31.60736      45.9   709.8429       50.72788 637.5873       33.83039 71.02592 2.560532 67.43519 1.797202 3.590736       3.128300 0.12 
1 1 1 -9  23 13 o 30.84966 1.406696  133.4943       12.09253 28.34452      -107.1 157.6042       15.15786 91.28784       20.05535 33.50415 1.624142 25.29460 2.889650 8.209551       3.314802 0.05 
1 1 1 -9  23 14 o 21.77830 1.252191  66.59737       7.587014 13.29352      60.3   76.83344       10.55306 55.64627       10.91543 23.35968 1.627138 19.81263 1.999230 3.547052       2.577692 0.02 
1 1 1 -9  23 15 f 26.23093 1.582607  96.79762       11.54443 18.55423      116.1  122.0693       17.59061 77.67784       15.30049 29.38887 2.157367 23.37244 2.376094 6.016430       3.209370 0.03 
1 1 1 -9  23 16 o 30.41244 1.765339  130.3090       14.93549 12.06669      -80.9  134.6544       19.46947 124.0951       23.28214 30.83208 2.276217 29.47064 2.863693 1.361444       3.658128 0.03 
1 1 1 -9  23 17 o 14.57629 2.934330  31.24302       11.53598 11.36038      -160.9 31.24302       11.53598 0.000000       0.000000 14.57629 2.934330 ?        ?        ?              ?        0.01 
1 1 1 -9  23 18 o 45.88884 1.695237  296.7219       21.69707 14.87298      -57.4  356.5447       31.10150 240.0047       30.28345 50.15669 2.224968 40.99971 2.658035 9.156979       3.466358 0.06 
1 1 1 -9  23 19 o 14.20114 2.612281  29.61749       9.982819 5.565893      63.2   33.59197       11.54062 17.80437       19.89624 15.09015 2.841543 12.05047 4.458893 3.039683       5.287352 0.01 
1 1 1 -9  23 20 o 39.23260 2.272626  219.8088       24.80407 20.41461      164.4  219.8088       24.80407 0.000000       0.000000 39.23260 2.272626 ?        ?        ?              ?        0.08 
1 1 1 -9  23 21 o 49.60161 1.752154  348.8926       24.24355 14.63674      31.2   510.2772       37.43506 232.3123       31.81707 59.71883 2.247668 39.94943 2.869735 19.76940       3.645188 0.08 
1 1 1 -9  23 22 o 33.75750 1.883098  162.9021       17.69006 13.09583      178.0  210.2602       23.65624 102.8236       26.64456 38.19724 2.226330 25.87559 3.798620 12.32166       4.402960 0.05 
1 1 1 -9  23 23 o 22.52946 3.926262  80.33471       23.81603 15.03064      -39.0  0.000000       0.000000 80.33471       23.81603 ?        ?        22.52946 3.926262 ?              ?        0.05 
1 1 1 -9  23 24 o 32.78547 1.886740  155.5040       17.20942 7.577644      127.9  203.0032       23.58145 101.3814       25.17193 37.18593 2.280737 25.25970 3.674444 11.92623       4.324732 0.03 
1 1 1 -9  23 25 o 17.55197 2.613586  47.02758       12.42630 5.394391      5.0    72.35929       15.98448 8.334134       19.75536 21.78769 2.682454 9.855638 4.167218 11.93205       4.955933 0.01 
1 1 1 -9  23 26 o 15.29966 4.264166  42.28367       18.90606 15.46233      -45.0  0.000000       0.000000 42.28367       18.90606 ?        ?        15.29966 4.264166 ?              ?        0.04 
1 1 1 -9  24 1  o 50.68603 1.332565  359.5610       18.85431 36.89174      179.4  361.0364       37.66890 359.0678       21.77875 50.64728 2.671497 50.63520 1.541258 0.1207733E-01  3.084213 0.09 
1 1 1 -9  24 2  o 48.61651 1.399582  330.8867       18.99068 27.19139      73.2   320.2600       43.79505 333.3476       21.07517 47.59228 3.314363 48.78547 1.548175 -1.193192      3.658121 0.06 
1 1 1 -9  24 3  o 39.49668 1.388448  218.4780       15.29766 34.43661      97.0   223.5838       32.47752 217.0222       17.34191 39.78215 2.942860 39.34987 1.580620 0.4322853      3.340477 0.06 
1 1 1 -9  24 4  o 107.7122 1.760305  1624.243       52.97412 19.36456      -150.0 1738.036       99.87263 1579.695       62.48885 111.0941 3.221095 106.1752 2.106534 4.918846       3.848758 0.10 
1 1 1 -9  24 5  o 39.08989 1.434888  214.0609       15.64428 7.902515      -103.3 245.9719       37.15760 207.1855       17.24745 41.68520 3.215303 38.44194 1.609424 3.243256       3.595612 0.02 
1 1 1 -9  24 6  o 29.11679 1.569444  118.9938       12.72014 50.80738      143.2  190.4946       32.14262 105.7167       13.85090 36.65559 3.169673 27.41550 1.818581 9.240089       3.654321 0.07 
1 1 1 -9  24 7  o 124.8833 2.383513  2188.492       83.16345 22.36791      4.2    2247.740       119.6725 2133.157       115.6523 126.2262 3.396479 122.9741 3.369295 3.252113       4.784163 0.14 
1 1 1 -9  24 8  o 79.62511 1.373896  887.0868       30.56432 19.07129      101.6  999.3565       66.02309 856.4638       34.48168 84.25703 2.808577 78.21902 1.577848 6.038010       3.221445 0.08 
1 1 1 -9  24 9  f 42.78806 1.538027  256.6174       18.35651 10.74859      120.5  0.000000       0.000000 256.6174       18.35651 ?        ?        42.78806 1.538027 ?              ?        0.02 
1 1 1 -9  24 10 o 42.07630 1.324067  247.9715       15.54595 27.05804      30.0   270.6073       33.54374 241.7796       17.54381 43.77118 2.756920 41.53011 1.514531 2.241066       3.145538 0.06 
1 1 1 -9  24 11 o 15.14148 2.130058  32.80200       8.762186 30.44033      169.2  66.55374       21.32335 25.94501       9.611122 21.38008 3.703845 13.34558 2.670952 8.034502       4.566449 0.03 
1 1 1 -9  24 12 o 32.06477 1.151669  144.0361       10.30056 32.65738      -128.7 153.0630       15.12712 136.2321       14.06517 33.00814 1.645492 31.13835 1.622330 1.869793       2.310757 0.07 
1 1 1 -9  24 13 o 29.77261 1.346424  124.3787       11.17080 41.00835      45.3   129.9946       20.07467 121.8596       13.44466 30.29753 2.390904 29.43699 1.641226 0.8605385      2.900008 0.08 
1 1 1 -9  24 14 o 31.42978 1.309271  138.6034       11.47174 17.16870      -53.3  154.8406       13.71064 100.7036       20.94699 33.20317 1.481709 26.52979 2.871762 6.673386       3.231482 0.04 
1 1 1 -9  24 15 o 26.43228 1.804305  98.64368       13.24474 26.65124      170.3  110.8020       16.75638 78.39896       21.62222 27.95980 2.161819 23.20046 3.439772 4.759340       4.062696 0.05 
1 1 1 -9  24 16 o 61.37223 1.588336  529.5671       27.21197 28.51924      -12.0  598.8882       42.58721 481.7358       35.37553 65.02451 2.348037 58.36871 2.173056 6.655804       3.199289 0.15 
1 1 1 -9  24 17 o 36.07060 1.749863  183.7015       17.58209 19.58057      -40.2  212.1699       23.71276 148.9398       26.20298 38.65461 2.204830 32.14553 2.950436 6.509079       3.683252 0.07 
1 1 1 -9  24 18 o 24.91923 2.352954  89.05024       16.18773 52.86773      140.2  89.05024       16.18773 0.000000       0.000000 24.91923 2.352954 ?        ?        ?              ?        0.13 
1 1 1 -9  24 19 o 33.65004 1.794049  160.6005       16.80576 35.05186      34.2   200.3296       22.50240 110.4905       25.27181 37.47130 2.158545 27.34275 3.380029 10.12855       4.010476 0.13 
1 1 1 -9  24 20 o 25.36341 1.964905  92.01495       13.81535 30.86136      -127.2 110.0763       17.21616 59.34956       23.15291 27.65925 2.247188 19.42736 4.371580 8.231888       4.915339 0.09 
1 1 1 -9  24 21 o 10.01442 2.962347  15.02839       8.869198 7.224464      -20.7  21.23609       9.832460 -12.07817      20.54633 11.80116 2.981543 8.287299 3.821055 3.513856       4.846655 0.01 
1 1 1 -9  24 22 o 14.80452 2.638523  33.00557       10.51330 11.05610      -90.1  40.18051       12.15053 11.63312       20.97072 16.31740 2.763773 10.80792 4.405977 5.509484       5.201065 0.02 
1 1 1 -9  24 23 o 8.580308 3.019346  10.30390       8.983411 7.778637      17.2   12.41700       10.14325 2.616711       19.34641 9.262303 3.211796 9.248941 4.019896 0.1336193E-01  5.145405 0.01 
1 1 1 -9  24 24 o 9.247427 3.984678  4.777165       18.68265 13.43307      172.2  0.000000       0.000000 4.777165       18.68265 ?        ?        9.247427 3.984678 ?              ?        0.02 
1 1 1 -9  24 25 o 20.50541 2.353978  63.73670       13.24168 8.879190      159.0  113.6856       18.68652 13.35725       18.76688 27.33983 2.473085 10.17735 4.160779 17.16249       4.840272 0.03 
1 1 1 -9  24 26 o 12.45558 5.020827  30.34545       26.88209 13.71312      16.1   0.000000       0.000000 30.34545       26.88209 ?        ?        12.45558 5.020827 ?              ?        0.03 
1 1 1 -9  24 27 o 8.595172 4.022667  -4.932807      24.12340 3.010887      91.5   0.000000       0.000000 -4.932807      24.12340 ?        ?        8.595172 4.022667 ?              ?        0.00 
1 1 1 -9  25 1  o 50.02233 1.342484  350.3132       18.74524 19.86953      141.0  392.0389       38.71612 337.5367       21.42380 52.76188 2.634736 49.08162 1.564306 3.680252       3.064129 0.05 
1 1 1 -9  25 2  o 49.80691 1.338029  347.3017       18.60255 12.69564      -16.4  303.1238       36.66805 362.6127       21.58680 46.34350 2.845689 50.87785 1.520324 -4.534344      3.226349 0.03 
1 1 1 -9  25 3  o 58.19946 1.510241  474.3835       24.53629 22.53769      -143.1 430.0689       47.49609 490.5147       28.65621 55.18245 3.093055 59.15736 1.735677 -3.974903      3.546768 0.07 
1 1 1 -9  25 4  f 109.0767 1.565672  1665.508       47.71374 45.21741      170.9  1802.203       102.8632 1628.033       53.85842 113.0282 3.260745 107.8085 1.788092 5.219643       3.718835 0.25 
1 1 1 -9  25 5  o 33.43708 1.537300  156.8366       14.32300 32.90959      -0.4   178.4061       34.44076 152.3260       15.74956 35.37378 3.531988 32.93449 1.717552 2.439289       3.927458 0.06 
1 1 1 -9  25 6  o 22.77289 1.868793  73.16152       11.78572 16.87582      116.4  87.67525       28.18273 70.08537       12.97473 24.51159 4.270411 22.25469 2.112008 2.256901       4.764136 0.02 
1 1 1 -9  25 7  o 66.65546 1.545342  622.0953       28.77870 33.58780      -37.8  0.000000       0.000000 622.0953       28.77870 ?        ?        66.65546 1.545342 ?              ?        0.12 
1 1 1 -9  25 8  o 51.30927 1.970931  369.7957       28.20134 29.66704      93.0   386.5273       40.02401 353.2982       39.74292 52.32551 2.747392 49.99776 2.856999 2.327755       3.963661 0.09 
1 1 1 -9  25 9  o 29.51351 1.599086  122.3879       13.13647 3.716490      -82.6  141.3002       27.06852 116.5615       15.02434 31.48230 3.118351 28.76789 1.879583 2.714409       3.641009 0.01 
1 1 1 -9  25 10 o 33.65199 1.409617  158.8622       13.22391 19.38344      -82.7  153.1405       27.17155 160.6380       15.13762 32.79617 2.998521 33.81888 1.606687 -1.022709      3.401848 0.04 
1 1 1 -9  25 11 o 51.91869 1.256667  377.3760       18.22867 25.85082      -112.5 462.3432       38.18431 352.2966       20.74520 57.25512 2.392312 50.12072 1.483089 7.134396       2.814731 0.09 
1 1 1 -9  25 12 o 50.47553 1.088093  356.5778       15.34468 44.53186      -30.9  392.4184       23.25230 328.9280       20.42321 52.87421 1.575782 48.41372 1.511740 4.460495       2.183678 0.15 
1 1 1 -9  25 13 o 33.09460 1.315338  153.7279       12.13778 31.87023      131.6  182.3031       14.96758 98.84229       20.74368 36.02094 1.490475 26.25173 2.875224 9.769217       3.238585 0.08 
1 1 1 -9  25 14 o 13.64175 2.162648  26.88687       7.968012 12.58198      -23.1  0.000000       0.000000 26.88687       7.968012 ?        ?        13.64175 2.162648 ?              ?        0.01 
1 1 1 -9  25 15 o 11.26083 4.092937  15.66792       16.64700 40.16424      -31.5  0.000000       0.000000 15.66792       16.64700 ?        ?        11.26083 4.092937 ?              ?        0.04 
1 1 1 -9  25 16 o 19.33989 2.047336  53.47854       10.89474 30.38495      130.6  60.55722       13.22587 38.53577       19.21602 20.52316 2.348846 15.89917 4.245903 4.623982       4.852295 0.06 
1 1 1 -9  25 17 o 27.71141 1.838843  109.0165       14.15633 17.64067      -144.2 127.9321       18.26991 80.59776       22.39385 29.93028 2.200191 23.27516 3.556387 6.655125       4.181953 0.05 
1 1 1 -9  25 18 o 18.32748 2.212477  48.53050       11.10005 10.08036      131.7  59.12493       13.34017 24.68810       20.01233 20.19591 2.411833 13.10635 4.512925 7.089566       5.116975 0.02 
1 1 1 -9  25 19 o 33.51601 1.778650  159.8445       16.59571 8.218360      -45.3  180.5831       21.84592 131.5440       25.51979 35.45450 2.216492 29.83319 3.107209 5.621307       3.816750 0.03 
1 1 1 -9  25 20 o 28.16601 2.334298  115.2707       18.20447 7.847952      146.0  115.2707       18.20447 0.000000       0.000000 28.16601 2.334298 ?        ?        ?              ?        0.03 
1 1 1 -9  25 21 o 15.31165 2.509584  35.08969       10.36421 8.465830      -104.8 48.10585       12.19219 1.180738       19.67875 17.98638 2.493158 9.269033 4.041097 8.717350       4.748295 0.02 
1 1 1 -9  25 22 o 17.53823 2.362676  45.91127       11.28291 7.651465      54.3   54.59889       13.47837 25.56684       20.62575 19.02554 2.603903 12.61919 4.560197 6.406349       5.251258 0.02 
1 1 1 -9  25 23 o 23.99071 2.099563  84.92237       13.93118 7.206450      -146.2 115.3662       18.87604 48.50134       20.64607 27.72119 2.462790 16.61066 4.385095 11.11053       5.029353 0.03 
1 1 1 -9  25 24 o 14.23757 2.852604  32.25875       10.95144 4.214109      70.6   39.83676       14.16733 21.00753       17.26275 15.51573 3.365224 11.25678 4.155462 4.258954       5.347205 0.01 
1 1 1 -9  25 25 o 7.873971 3.763462  -16.36057      23.31796 4.361260      38.5   0.000000       0.000000 -16.36057      23.31796 ?        ?        7.873971 3.763462 ?              ?        0.00 
1 1 1 -9  25 26 f 10.45454 4.586804  15.43818       25.70591 8.957345      -163.7 0.000000       0.000000 15.43818       25.70591 ?        ?        10.45454 4.586804 ?              ?        0.02 
1 1 1 -9  26 1  o 41.69292 1.468249  243.6925       17.07633 35.22580      28.9   292.8125       35.58528 228.9974       19.46377 45.50578 2.812683 40.38655 1.728962 5.119228       3.301589 0.09 
1 1 1 -9  26 2  o 10.86516 3.012832  17.14690       9.464335 46.82977      -152.2 -3.303815      28.31888 19.71833       10.04173 11.22667 4.871633 11.61388 3.054500 -0.3872089     5.750024 0.03 
1 1 1 -9  26 3  o 35.65489 1.517759  178.3554       15.08475 12.55710      -79.6  169.9460       34.88169 180.2899       16.73005 34.43863 3.682358 35.83133 1.675824 -1.392704      4.045757 0.03 
1 1 1 -9  26 4  o 17.45561 2.291606  43.53407       10.90633 33.82326      -31.7  52.47910       27.65352 41.88643       11.86835 18.79982 5.125222 17.06771 2.568412 1.732113       5.732769 0.04 
1 1 1 -9  26 5  o 34.73071 1.535862  169.2890       14.86624 15.03034      1.8    159.7672       32.58285 171.7924       16.70652 33.39794 3.546002 34.96713 1.715310 -1.569191      3.939089 0.03 
1 1 1 -9  26 6  o 23.56345 2.069182  78.55608       13.48405 42.72764      23.2   0.000000       0.000000 78.55608       13.48405 ?        ?        23.56345 2.069182 ?              ?        0.06 
1 1 1 -9  26 7  o 26.71435 1.707574  100.4726       12.67813 36.41433      -175.2 83.22559       25.53189 106.1170       14.60611 23.86807 3.967994 27.43045 1.917943 -3.562387      4.407208 0.06 
1 1 1 -9  26 8  o 46.85814 1.349372  307.7559       17.64716 21.47297      168.0  308.0378       35.16346 307.6609       20.40256 46.64432 2.709918 46.82433 1.561746 -0.1800117     3.127731 0.07 
1 1 1 -9  26 9  o 34.45179 1.454667  166.6362       13.97036 52.13518      -149.0 173.9564       28.60008 164.3422       16.01043 34.93592 2.957884 34.18476 1.681490 0.7511673      3.402424 0.12 
1 1 1 -9  26 10 o 50.07483 1.734750  352.5001       24.23319 25.58376      16.8   391.3016       35.47168 318.5413       33.18438 52.60903 2.419776 47.43245 2.513043 5.176586       3.488654 0.09 
1 1 1 -9  26 11 o 39.70481 1.539173  221.5597       17.04190 11.77953      53.4   236.2324       27.23277 212.1152       21.84875 40.82847 2.397917 38.76223 2.024487 2.066242       3.138241 0.04 
1 1 1 -9  26 12 o 41.24379 1.080561  238.4110       12.44069 12.64275      122.0  275.7758       18.57828 208.0353       16.75086 44.29420 1.503411 38.45423 1.562383 5.839966       2.168245 0.05 
1 1 1 -9  26 13 o 47.88535 1.071651  321.2686       14.33728 29.36620      -91.4  357.1378       21.27721 291.4372       19.40396 50.39180 1.512990 45.51358 1.528111 4.878212       2.150410 0.13 
1 1 1 -9  26 14 o 10.21629 1.861102  15.17479       5.116541 20.09538      112.8  5.608848       7.905655 22.06973       6.711802 7.358785 2.792262 12.34177 2.016018 -4.982990      3.443988 0.02 
1 1 1 -9  26 15 o 20.13436 1.959740  57.88381       10.88487 15.00053      24.9   74.49818       13.47757 26.71951       18.45858 22.82236 2.138597 13.47465 4.326138 9.347713       4.825874 0.03 
1 1 1 -9  26 16 o 17.97052 2.085835  46.45837       10.27821 47.85374      -171.9 56.50861       12.31355 23.36842       18.66408 19.79379 2.267489 12.78891 4.359610 7.004872       4.914031 0.10 
1 1 1 -9  26 17 f 15.50405 4.288507  37.60625       19.20210 11.03401      -121.1 0.000000       0.000000 37.60625       19.20210 ?        ?        15.50405 4.288507 ?              ?        0.02 
1 1 1 -9  26 18 o 27.32219 1.903798  106.8465       14.44181 41.84940      20.8   135.2273       18.66298 64.48769       22.80031 30.63663 2.194909 20.24191 4.170435 10.39472       4.712765 0.14 
1 1 1 -9  26 19 f 30.75795 1.841965  135.5938       15.75634 32.87491      -83.9  169.5067       20.72690 89.16611       24.25161 34.23419 2.178322 23.96403 3.744631 10.27016       4.332130 0.13 
1 1 1 -9  26 20 o 17.41162 2.275306  44.78196       10.80397 23.59842      157.6  46.84543       12.94568 40.04667       19.61096 17.62075 2.716815 15.48901 4.352391 2.131733       5.130731 0.06 
1 1 1 -9  26 21 o 12.97705 3.134924  26.71698       11.23767 0.5108355     109.0  26.71698       11.23767 0.000000       0.000000 12.97705 3.134924 ?        ?        ?              ?        0.00 
1 1 1 -9  26 22 o 11.53848 3.070623  21.36914       10.07217 14.80917      177.7  22.34372       11.93767 18.96117       18.76447 11.68376 3.431716 11.18783 4.288070 0.4959364      5.492196 0.03 
1 1 1 -9  26 23 o 9.585357 3.090390  14.66015       9.412678 11.20766      54.5   5.542007       11.50060 33.16121       16.38195 7.833387 3.235587 13.65676 4.022449 -5.823374      5.162279 0.02 
1 1 1 -9  26 24 o 9.677584 4.367769  5.058848       25.06178 1.586543      97.9   0.000000       0.000000 5.058848       25.06178 ?        ?        9.677584 4.367769 ?              ?        0.00 
1 1 1 -9  26 25 o 8.680017 4.058208  -4.098259      24.44714 7.415601      -146.7 0.000000       0.000000 -4.098259      24.44714 ?        ?        8.680017 4.058208 ?              ?        0.01 
1 1 1 -9  27 1  o 89.29521 2.303502  1123.497       57.42022 27.81300      -3.0   1168.940       77.65472 1068.679       85.29018 90.78629 3.065917 86.58738 3.533025 4.198906       4.677832 0.16 
1 1 1 -9  27 2  o 61.42268 1.379060  528.5373       23.66589 53.73348      177.3  640.7111       53.30895 501.0036       26.41113 67.25920 2.843271 59.75364 1.583415 7.505562       3.254442 0.21 
1 1 1 -9  27 3  o 19.99893 2.012614  56.77188       11.09272 31.14069      7.9    58.87667       26.36914 56.31932       12.22725 19.80368 4.813483 19.88054 2.240316 -0.7686615E-01 5.309297 0.04 
1 1 1 -9  27 4  o 8.260015 3.147262  6.803926       10.06942 37.95473      30.1   0.000000       0.000000 6.803926       10.06942 ?        ?        8.260015 3.147262 ?              ?        0.02 
1 1 1 -9  27 5  o 14.29023 2.725266  29.80251       10.48378 25.82811      172.5  79.69261       24.04791 18.09566       11.64904 23.32903 3.821731 11.23792 3.411567 12.09111       5.122931 0.03 
1 1 1 -9  27 6  o 73.69063 1.376054  761.0372       28.33077 15.46391      13.8   843.1414       58.85078 736.2703       32.32258 77.15193 2.734525 72.44117 1.597018 4.710762       3.166716 0.08 
1 1 1 -9  27 7  o 52.36191 1.335563  384.5012       19.52253 41.51252      -164.6 410.9717       38.70607 375.4695       22.60906 53.85498 2.579926 51.70508 1.566895 2.149895       3.018473 0.16 
1 1 1 -9  27 8  o 24.52838 1.703660  84.92854       11.60260 14.98061      35.6   106.3905       21.40436 75.99817       13.80710 27.23644 2.855202 23.11967 2.162616 4.116776       3.581771 0.03 
1 1 1 -9  27 9  o 29.77806 1.509708  124.8060       12.51932 33.99065      -48.6  150.9252       23.84720 114.8687       14.70934 32.51760 2.647767 28.50881 1.856832 4.008795       3.233960 0.09 
1 1 1 -9  27 10 o 12.88033 2.873465  24.53953       10.07754 25.19801      98.4   15.36752       15.22485 31.69158       13.44424 11.00298 3.924996 14.58232 3.367817 -3.579341      5.171826 0.03 
1 1 1 -9  27 11 o 8.121588 2.650123  9.076041       6.909852 11.85235      -65.8  14.28471       12.03087 6.512082       8.440912 10.28852 3.500328 7.733827 2.895960 2.554694       4.543003 0.01 
1 1 1 -9  27 12 o 19.30455 1.720317  52.92936       9.181421 14.42536      -138.6 53.89230       13.32519 52.05897       12.66865 19.30041 2.532147 18.98614 2.444963 0.3142719      3.519888 0.03 
1 1 1 -9  27 13 o 6.717984 2.192917  6.186038       4.731095 19.08388      33.5   10.32204       6.414163 1.250759       7.006574 8.449736 2.524099 6.024864 2.510212 2.424872       3.559809 0.01 
1 1 1 -9  27 14 o 38.13884 1.566177  205.4430       16.65306 14.60933      178.2  269.0796       24.88103 153.8016       22.41372 43.49196 2.053414 32.71372 2.470558 10.77824       3.212501 0.06 
1 1 1 -9  27 15 o 11.95147 2.358500  21.11232       7.595552 23.21042      -135.8 16.01682       8.435060 42.95623       17.46466 10.35596 2.833634 16.70279 3.825014 -6.346824      4.760275 0.03 
1 1 1 -9  27 16 o 8.755556 2.610910  11.25593       6.867562 15.61973      16.3   11.92047       7.504984 7.834813       17.02832 9.018959 2.738394 9.804617 3.980189 -0.7856579     4.831222 0.02 
1 1 1 -9  27 17 o 23.85887 1.858072  81.67014       12.28818 3.744582      -60.2  94.58843       15.33676 58.50780       20.53630 25.56991 2.167203 19.28273 3.945009 6.287182       4.501096 0.01 
1 1 1 -9  27 18 o 20.67303 3.600116  66.71503       20.03855 11.29777      166.4  0.000000       0.000000 66.71503       20.03855 ?        ?        20.67303 3.600116 ?              ?        0.03 
1 1 1 -9  27 19 o 14.34940 2.552971  31.18072       9.859901 11.31930      -1.8   32.44614       11.54148 27.76233       18.96944 14.47016 2.954842 13.03187 4.395586 1.438288       5.296439 0.02 
1 1 1 -9  27 20 o 6.505532 2.654465  3.160026       7.620085 3.468021      -133.7 -2.610587      8.461614 27.91947       17.52720 5.726187 2.564952 12.87914 4.221850 -7.152949      4.939939 0.00 
1 1 1 -9  27 21 o 23.11577 2.059525  79.04156       13.16192 9.609032      121.3  120.1596       18.16471 33.59053       19.09784 28.33594 2.314606 13.71864 4.400013 14.61730       4.971672 0.04 
1 1 1 -9  27 22 f 12.89038 2.965223  27.00535       10.45652 7.954518      29.2   37.48780       13.60498 11.87616       16.34460 14.99348 3.334008 9.596353 3.898056 5.397123       5.129372 0.02 
1 1 1 -9  27 24 o 10.49435 4.583066  16.90866       25.40348 3.050359      -177.2 0.000000       0.000000 16.90866       25.40348 ?        ?        10.49435 4.583066 ?              ?        0.01 
1 1 1 -9  28 1  o 9.771278 2.994796  13.63693       8.948507 33.20081      -31.3  57.13882       25.28682 7.409231       9.567621 19.39507 4.713352 8.248748 3.084327 11.14632       5.632829 0.03 
1 1 1 -9  28 2  o 14.21244 5.956959  9.919086       39.81079 23.97450      150.3  0.000000       0.000000 9.919086       39.81079 ?        ?        14.21244 5.956959 ?              ?        0.03 
1 1 1 -9  28 3  o 29.60473 1.585332  123.4553       13.06488 6.609151      -103.8 118.6700       28.83211 124.6917       14.65590 28.50287 3.708413 29.72241 1.772947 -1.219542      4.110435 0.02 
1 1 1 -9  28 4  o 19.89854 1.984091  56.33884       10.88360 10.89830      58.5   49.99647       24.32247 57.92672       12.16998 18.13342 4.746380 20.13872 2.198625 -2.005299      5.230877 0.02 
1 1 1 -9  28 5  o 28.59053 1.906307  115.6527       15.14041 38.41644      -124.1 114.7360       25.50171 116.1517       18.81532 28.12434 3.308687 28.55231 2.380261 -0.4279709     4.075911 0.10 
1 1 1 -9  28 6  o 24.11213 1.736893  82.23120       11.62250 11.74688      -68.1  135.1127       23.53183 65.16895       13.36663 30.69424 2.773933 21.34771 2.276160 9.346527       3.588260 0.03 
1 1 1 -9  28 7  o 45.05902 1.346959  285.2097       16.93788 27.13145      64.0   292.7601       32.42016 282.3750       19.86450 45.32312 2.570804 44.78540 1.590084 0.5377197      3.022814 0.12 
1 1 1 -9  28 8  f 35.26185 1.885087  175.8844       18.50402 8.235018      -176.1 173.6126       25.79828 178.2915       26.55540 34.81548 2.672645 35.27006 2.715756 -0.4545746     3.810297 0.03 
1 1 1 -9  28 9  o 36.54659 1.363187  187.8806       13.89477 23.22086      72.2   233.3678       26.77428 171.1146       16.25502 40.46395 2.378804 34.81303 1.676149 5.650921       2.910015 0.09 
1 1 1 -9  28 10 o 37.56120 1.510026  198.8678       15.81425 13.35895      -80.5  253.8018       26.39407 168.1024       19.75225 42.22138 2.245577 34.39140 2.065196 7.829987       3.050844 0.05 
1 1 1 -9  28 11 o 31.89437 1.283814  143.1726       11.41665 17.29785      -81.8  168.1127       20.65790 132.2058       13.69869 34.33818 2.164278 30.58051 1.608994 3.757675       2.696842 0.06 
1 1 1 -9  28 12 o 12.26696 2.496804  22.27707       8.265872 25.30427      82.7   0.000000       0.000000 22.27707       8.265872 ?        ?        12.26696 2.496804 ?              ?        0.04 
1 1 1 -9  28 13 o 21.34863 1.242754  64.32153       7.380475 15.43186      -156.9 65.42217       8.834916 61.77944       13.42687 21.48575 1.480831 20.64590 2.370681 0.8398476      2.795172 0.04 
1 1 1 -9  28 14 o 18.19076 1.876692  47.52619       9.401190 14.79842      68.7   44.70655       11.34332 53.71176       16.80090 17.49126 2.383094 18.85521 3.309947 -1.363951      4.078589 0.03 
1 1 1 -9  28 15 o 13.85246 2.230074  28.23430       8.337976 18.43830      -101.3 37.10586       9.851555 5.831891       15.65496 15.90510 2.282256 9.163668 3.779046 6.741435       4.414734 0.03 
1 1 1 -9  28 16 o 16.81823 2.056536  41.22156       9.462541 17.47258      44.0   46.88363       11.28395 27.80510       17.36971 17.85715 2.316237 13.23926 4.190640 4.617889       4.788155 0.04 
1 1 1 -9  28 17 o 22.44188 1.959008  73.08492       12.16005 7.280211      -152.0 106.1613       15.69550 23.42192       19.23235 27.00742 2.096493 12.33165 4.410027 14.67577       4.882993 0.03 
1 1 1 -9  28 18 o 10.28281 2.849635  16.46852       8.469597 8.116989      -45.1  22.82115       9.659884 -4.648951      17.61230 12.07146 2.900448 8.065875 3.648919 4.005586       4.661246 0.01 
1 1 1 -9  28 19 o 14.55554 2.559380  32.49249       10.02839 9.154613      139.5  39.60759       12.06017 16.54841       18.05355 15.97116 2.805048 10.78547 4.186821 5.185694       5.039620 0.02 
1 1 1 -9  28 20 o 6.482148 3.077935  -13.67619      15.07998 13.89602      100.3  0.000000       0.000000 -13.67619      15.07998 ?        ?        6.482148 3.077935 ?              ?        0.01 
1 1 1 -9  28 21 o 9.989493 3.070859  16.36135       9.400043 4.931074      -34.0  27.06073       11.83735 -1.903148      15.46603 12.64962 3.311299 7.595084 3.429221 5.054535       4.766997 0.01 
1 1 1 -9  28 22 o 19.27459 2.377116  57.75697       12.53015 9.763642      2.2    84.79156       18.20468 33.41972       17.27264 22.84417 2.918903 13.17818 4.179852 9.665995       5.098152 0.03 
1 1 1 -9  28 23 o 11.97848 4.902814  31.49128       26.09515 2.401157      -135.7 0.000000       0.000000 31.49128       26.09515 ?        ?        11.97848 4.902814 ?              ?        0.01 
1 1 1 -9  29 1  o 24.51261 1.876313  85.28146       12.75240 18.06665      -102.4 0.000000       0.000000 85.28146       12.75240 ?        ?        24.51261 1.876313 ?              ?        0.04 
1 1 1 -9  29 2  o 13.76066 2.560053  27.77995       9.480220 25.70038      105.3  27.72913       22.88886 27.79047       10.41562 14.04588 4.826759 13.70845 2.813833 0.3374386      5.587062 0.03 
1 1 1 -9  29 3  o 14.47654 2.475789  30.59861       9.653959 23.01174      -37.9  29.19962       21.05633 30.97095       10.86297 14.15670 4.626620 14.49435 2.783655 -0.3376503     5.399477 0.03 
1 1 1 -9  29 4  o 22.29203 3.285668  73.06243       19.85077 22.87168      -59.1  86.24296       23.58486 41.03988       36.76163 24.14078 3.607272 16.97210 6.093820 7.168682       7.081459 0.05 
1 1 1 -9  29 5  o 23.61099 1.771377  79.07396       11.60001 11.92267      -114.4 57.27250       22.95748 86.54839       13.44221 19.33338 4.355069 24.66560 1.966881 -5.332216      4.778624 0.03 
1 1 1 -9  29 6  o 30.25811 1.538941  129.2216       12.96719 26.29558      82.6   149.9130       25.43671 121.9562       15.07281 32.21256 2.855908 29.32574 1.849060 2.886820       3.402240 0.09 
1 1 1 -9  29 7  o 7.949507 3.158728  5.173576       10.48434 30.33664      118.7  2.215275       14.45022 8.461969       15.23509 8.495375 3.576534 9.665217 3.818110 -1.169843      5.231592 0.02 
1 1 1 -9  29 8  o 30.92612 1.472566  134.9743       12.68708 9.034391      -58.4  153.9043       23.36328 127.0576       15.10888 32.69936 2.578155 29.92390 1.815733 2.775461       3.153374 0.03 
1 1 1 -9  29 9  o 20.32689 1.755141  58.84824       9.870129 17.77202      -55.4  78.73775       17.91713 50.18280       11.82637 23.22117 2.819375 18.61878 2.323931 4.602394       3.653700 0.04 
1 1 1 -9  29 10 o 16.43846 2.446395  39.50330       10.89379 7.393228      109.5  0.000000       0.000000 39.50330       10.89379 ?        ?        16.43846 2.446395 ?              ?        0.02 
1 1 1 -9  29 11 o 17.48364 1.613594  43.58736       7.793134 9.114120      171.4  53.64404       12.82603 37.70177       9.812052 19.18065 2.449217 16.09207 2.243309 3.088589       3.321309 0.02 
1 1 1 -9  29 12 o 22.07502 1.369229  69.01809       8.403205 8.914251      119.7  77.85928       13.70011 63.68571       10.63969 23.23406 2.134343 21.08885 1.823686 2.145208       2.807356 0.03 
1 1 1 -9  29 13 o 13.26588 1.277893  25.05356       4.677785 6.304360      -125.8 26.63757       5.799847 22.10534       7.912560 13.62429 1.551271 12.16782 2.412772 1.456466       2.868434 0.01 
1 1 1 -9  29 14 o 29.03020 1.632296  120.2821       13.18581 9.495932      28.2   144.8905       18.33081 93.89618       18.98131 31.66494 2.083589 25.14453 2.746527 6.520416       3.447427 0.04 
1 1 1 -9  29 15 o 4.561532 2.069033  -2.971524      5.707686 11.21979      -139.4 -2.971524      5.707686 0.000000       0.000000 4.561532 2.069033 ?        ?        ?              ?        0.01 
1 1 1 -9  29 16 o 16.40612 2.204195  39.93199       9.847991 1.868332      50.6   58.32285       12.14720 4.663166       16.82173 19.86246 2.227252 9.000186 3.827088 10.86227       4.428008 0.00 
1 1 1 -9  29 17 o 13.08419 2.420501  26.09143       8.522536 18.03778      86.1   27.06073       9.785516 23.04664       17.34336 13.18696 2.745372 11.90238 4.194679 1.284581       5.013223 0.04 
1 1 1 -9  29 18 o 10.01594 2.689515  15.80204       7.684244 6.446055      17.3   14.81943       8.783349 19.00771       15.86451 9.688044 2.966605 10.93885 3.992614 -1.250804      4.974104 0.01 
1 1 1 -9  29 19 o 13.21270 2.776923  27.85402       9.924870 12.52051      -91.7  48.33501       12.69602 -4.329358      15.91504 17.58340 2.668032 7.486651 3.418697 10.09674       4.336576 0.03 
1 1 1 -9  29 20 o 6.721389 2.756351  4.023885       8.267718 13.82901      155.5  0.5985063      10.02717 11.29789       14.61203 6.572296 2.874605 9.163908 3.698941 -2.591612      4.684604 0.02 
1 1 1 -9  29 21 o 11.41159 3.311290  22.78775       11.17409 18.11823      6.5    18.87758       15.66959 26.83351       15.93896 10.37099 3.932067 11.88157 4.029108 -1.510578      5.629819 0.04 
1 1 1 -9  29 22 o 10.28918 4.512017  17.27915       24.84676 8.649403      -124.1 0.000000       0.000000 17.27915       24.84676 ?        ?        10.28918 4.512017 ?              ?        0.02 
1 1 1 -9  29 23 o 9.205574 4.242606  7.247387       25.29076 9.124792      168.4  0.000000       0.000000 7.247387       25.29076 ?        ?        9.205574 4.242606 ?              ?        0.02 
1 1 1 -9  30 1  o 11.94515 2.737793  21.30021       8.941095 9.407559      148.6  -8.736969      22.48129 26.94408       9.744957 9.166580 4.136999 13.47633 2.682548 -4.309752      4.930601 0.01 
1 1 1 -9  30 2  o 24.75529 1.715580  87.00577       11.79220 16.94443      27.0   113.7620       26.55521 80.43367       13.16101 27.68105 3.512639 23.72702 2.004063 3.954035       4.044119 0.05 
1 1 1 -9  30 3  o 23.21879 2.212394  77.44070       14.17874 30.02885      -135.7 113.8575       25.11429 60.40261       17.17831 27.77931 3.300278 20.18513 3.148789 7.594179       4.561437 0.08 
1 1 1 -9  30 4  o 22.48619 1.776305  71.97634       11.06891 10.51470      167.4  100.4322       23.64455 63.98990       12.52627 26.04700 3.324788 21.09874 2.155220 4.948257       3.962220 0.03 
1 1 1 -9  30 5  o 40.18398 1.534134  228.1525       17.19209 11.34269      88.8   302.8816       32.75148 199.7292       20.19870 45.85957 2.566411 37.46680 1.936162 8.392769       3.214839 0.05 
1 1 1 -9  30 6  o 23.98242 2.715207  83.91955       17.87343 19.99221      39.2   84.35233       20.96294 82.76727       34.20551 23.84088 3.230181 22.48391 5.492918 1.356977       6.372301 0.06 
1 1 1 -9  30 7  o 11.82564 2.663182  20.93557       8.586785 8.477429      179.7  24.90275       14.91083 18.96713       10.50323 12.79813 3.854327 11.22939 3.195496 1.568738       5.006699 0.01 
1 1 1 -9  30 8  o 21.69946 1.722678  67.15866       10.35828 16.16824      -7.9   91.26552       18.55402 56.24314       12.48505 24.97649 2.701824 19.67755 2.315207 5.298944       3.558094 0.04 
1 1 1 -9  30 9  o 14.04024 2.828906  29.65843       10.71301 11.69530      -61.8  0.000000       0.000000 29.65843       10.71301 ?        ?        14.04024 2.828906 ?              ?        0.02 
1 1 1 -9  30 10 o 13.99548 2.121498  28.68320       8.035732 15.79428      156.9  45.71870       12.57933 16.93906       10.44457 17.55212 2.647446 10.61047 3.232275 6.941647       4.178107 0.03 
1 1 1 -9  30 11 o 47.37378 1.475883  318.3512       19.51061 4.837026      130.0  464.4439       33.22908 241.4865       24.10280 56.79947 2.097538 40.92279 2.115280 15.87667       2.978938 0.03 
1 1 1 -9  30 12 o 22.52009 1.748636  72.86057       10.91606 11.82452      -36.4  123.7499       15.33367 20.56719       15.54377 29.32420 1.881511 11.65368 3.978401 17.67051       4.400881 0.04 
1 1 1 -9  30 13 o 21.74966 1.111914  66.94142       6.734275 14.43434      79.9   87.56520       9.496181 46.07682       9.551465 24.80260 1.375770 17.78015 1.954970 7.022451       2.390534 0.05 
1 1 1 -9  30 14 o 20.38317 1.833207  60.35986       10.32843 24.81527      -21.7  70.73603       13.35026 44.89028       16.30086 21.89356 2.212887 16.65974 3.606840 5.233818       4.231567 0.08 
1 1 1 -9  30 15 o 14.12773 2.242661  29.99093       8.556681 14.31638      166.8  36.93398       10.26267 14.15732       15.49798 15.61916 2.430809 10.15269 3.895569 5.466474       4.591763 0.04 
1 1 1 -9  30 16 o 8.625825 2.745871  11.37295       7.448452 8.284128      89.5   16.97550       8.581412 -5.741915      14.99866 10.34068 2.869414 7.227111 3.307230 3.113567       4.378506 0.01 
1 1 1 -9  30 17 o 9.903345 3.002532  15.77238       9.027156 6.774081      77.0   15.77238       9.027156 0.000000       0.000000 9.903345 3.002532 ?        ?        ?              ?        0.01 
1 1 1 -9  30 18 o 9.541327 2.803524  14.72184       7.965899 16.20907      -106.4 15.03332       9.343242 13.89279       15.24311 9.604204 3.077309 9.710184 3.824292 -0.1059799     4.908670 0.03 
1 1 1 -9  30 19 o 16.24965 2.349644  41.16145       10.35803 14.15409      124.3  66.20999       13.76900 8.506043       15.72131 20.58183 2.441998 8.780512 3.715282 11.80132       4.445972 0.05 
1 1 1 -9  30 20 f 7.030964 2.975315  3.941189       10.08434 8.838830      -12.1  11.32273       13.76483 -4.610711      14.81592 8.864736 3.585831 6.975952 3.226467 1.888784       4.823720 0.01 
1 1 1 -9  30 21 o 13.64211 5.106107  47.51384       26.23531 4.966609      -160.6 0.000000       0.000000 47.51384       26.23531 ?        ?        13.64211 5.106107 ?              ?        0.02 
1 1 1 -9  30 22 o 15.52247 5.247898  63.93742       27.03926 2.734101      -35.2  0.000000       0.000000 63.93742       27.03926 ?        ?        15.52247 5.247898 ?              ?        0.01 
1 1 1 -9  31 1  o 27.47672 1.632795  107.3818       12.47798 21.93882      174.1  164.1213       29.29069 94.80161       13.79208 33.22275 3.194955 25.71754 1.933668 7.505203       3.734543 0.08 
1 1 1 -9  31 2  o 12.04554 2.878506  21.99550       9.554895 4.118065      -139.9 13.03766       20.31158 24.54112       10.82775 11.09926 4.400979 12.68346 3.085477 -1.584200      5.374829 0.01 
1 1 1 -9  31 3  f 32.65849 1.596478  151.4748       14.52285 14.41294      -96.5  159.8054       27.47350 148.2442       17.10859 32.86960 3.025560 32.19402 1.910672 0.6755829      3.578363 0.06 
1 1 1 -9  31 4  o 30.13305 1.559075  128.9469       13.08102 14.34726      175.9  159.5762       25.99307 118.5589       15.13761 32.92888 2.853470 28.77849 1.893203 4.150389       3.424399 0.06 
1 1 1 -9  31 5  o 9.335054 3.010623  12.64789       8.932590 15.10904      75.3   8.717872       16.32069 14.32863       10.67310 9.742028 3.917338 9.954806 3.295991 -0.2127781     5.119482 0.02 
1 1 1 -9  31 6  o 14.32588 2.316829  30.29818       8.956745 10.87661      -70.8  42.43398       15.84813 24.60277       10.85692 16.52812 3.538710 12.66014 3.095663 3.867987       4.701659 0.02 
1 1 1 -9  31 7  o 9.852173 3.669607  12.35658       13.51718 28.92795      -63.6  0.000000       0.000000 12.35658       13.51718 ?        ?        9.852173 3.669607 ?              ?        0.04 
1 1 1 -9  31 8  o 7.368250 2.847788  5.670939       8.324928 20.68980      112.5  20.87324       13.63920 -3.355428      10.50971 11.65330 3.716393 6.404560 2.864441 5.248735       4.692185 0.02 
1 1 1 -9  31 9  o 31.99721 1.417982  145.4937       12.64485 13.22633      -167.6 235.0865       23.80846 110.2924       14.92362 40.28361 2.122892 27.63878 1.945030 12.64483       2.879203 0.07 
1 1 1 -9  31 10 o 27.71414 1.443437  109.4481       11.13808 3.931167      -2.2   146.1509       19.00537 90.24812       13.74605 31.66630 2.161121 24.93566 1.989576 6.730639       2.937491 0.02 
1 1 1 -9  31 11 o 20.30252 1.558234  59.19715       8.771245 4.885231      147.2  92.27767       14.51631 40.17428       11.00799 25.12325 2.086916 16.34229 2.489454 8.780954       3.248477 0.02 
1 1 1 -9  31 12 o 13.64158 2.059428  27.64397       7.604897 17.80880      25.3   36.99128       9.333900 9.185544       13.11648 15.76801 2.176734 8.965227 3.542353 6.802783       4.157696 0.04 
1 1 1 -9  31 13 o 29.46656 1.383424  124.1447       11.35747 20.71350      -106.4 233.5588       19.15299 64.80550       14.10494 40.20460 1.708999 20.71732 2.486463 19.48727       3.017147 0.11 
1 1 1 -9  31 14 o 17.35433 3.340529  48.92130       15.60922 5.890540      67.1   0.000000       0.000000 48.92130       15.60922 ?        ?        17.35433 3.340529 ?              ?        0.02 
1 1 1 -9  31 15 o 18.73506 2.026272  52.31467       10.43771 8.095588      79.0   73.67699       13.70304 22.79024       16.10954 22.11208 2.249354 11.53982 4.044655 10.57226       4.628047 0.03 
1 1 1 -9  31 16 o 15.65309 2.253932  37.51625       9.573403 4.463310      62.7   56.20306       12.55230 11.53170       14.80176 19.09851 2.405665 9.282160 3.731233 9.816355       4.439518 0.01 
1 1 1 -9  31 17 o 6.642740 2.581651  5.269822       6.870342 4.381384      59.1   2.224824       7.809479 15.69526       14.45026 6.202258 2.621161 9.835238 3.764648 -3.632980      4.587272 0.01 
1 1 1 -9  31 18 o 10.84988 2.937573  19.93533       9.121555 11.88183      177.8  22.93574       11.23346 14.12807       15.62821 11.39629 3.323902 9.508896 3.829921 1.887394       5.071156 0.03 
1 1 1 -9  31 19 o 19.54816 3.212442  66.09541       16.93603 7.625645      -143.9 66.09541       16.93603 0.000000       0.000000 19.54816 3.212442 ?        ?        ?              ?        0.03 
1 1 1 -9  31 20 o 10.04551 4.447463  17.97238       24.68714 9.401371      32.0   0.000000       0.000000 17.97238       24.68714 ?        ?        10.04551 4.447463 ?              ?        0.02 
1 1 1 -9  31 21 o 10.67011 4.701474  27.07983       27.27431 9.265813      -77.7  0.000000       0.000000 27.07983       27.27431 ?        ?        10.67011 4.701474 ?              ?        0.02 
1 1 1 -9  32 1  o 20.97506 2.026120  63.94687       11.72588 11.67166      -140.9 87.82802       24.89102 57.13543       13.29336 23.49401 3.930808 19.62783 2.479321 3.866179       4.647396 0.04 
1 1 1 -9  32 2  f 16.96737 2.305156  42.53683       10.64527 23.79285      -19.7  19.44095       21.18592 50.33743       12.31243 11.89959 4.557489 18.41744 2.453783 -6.517850      5.176075 0.06 
1 1 1 -9  32 3  o 7.046999 2.876454  3.541854       8.951883 30.28733      114.8  -11.03245      18.00377 8.328464       10.31771 7.658650 3.547279 8.392864 3.188683 -0.7342138     4.769789 0.03 
1 1 1 -9  32 4  o 13.26181 2.682239  26.79139       9.596402 22.43884      -20.3  40.81071       19.45046 22.28084       11.03268 15.66727 4.309350 11.92585 3.231449 3.741418       5.386349 0.05 
1 1 1 -9  32 5  o 23.62789 2.036776  81.22517       13.31445 27.13003      161.8  0.000000       0.000000 81.22517       13.31445 ?        ?        23.62789 2.036776 ?              ?        0.10 
1 1 1 -9  32 6  o 11.30177 2.850848  19.80929       8.999500 28.83372      -103.1 33.85934       16.02129 13.33241       10.87781 14.37929 3.893173 9.588561 3.326000 4.790725       5.120456 0.05 
1 1 1 -9  32 7  o 27.14662 1.592819  105.7068       12.02764 27.05858      21.2   142.0832       21.67588 89.52390       14.45758 30.89900 2.533072 24.72865 2.112812 6.170345       3.298549 0.12 
1 1 1 -9  32 8  o 8.576159 2.918757  10.66752       8.365279 7.716459      149.0  15.77429       14.09160 7.888554       10.39509 10.38075 3.766775 8.232081 3.182076 2.148668       4.930943 0.01 
1 1 1 -9  32 9  o 20.09509 2.388985  60.45387       13.15041 7.000211      -119.8 58.72389       15.52170 64.85410       24.75464 19.47895 2.943844 19.16138 4.667768 0.3175735      5.518539 0.03 
1 1 1 -9  32 10 o 8.224162 2.695865  10.05591       7.146682 15.66103      46.9   4.564231       10.03679 15.70384       10.17857 7.431990 3.041125 10.01452 3.212243 -2.582532      4.423454 0.02 
1 1 1 -9  32 11 o 9.535216 2.605567  14.20706       7.137416 13.70481      -98.2  13.70415       8.903118 15.11161       11.94029 9.384166 3.003663 9.915058 3.481615 -0.5308924     4.598220 0.02 
1 1 1 -9  32 12 o 8.800236 2.092803  11.86372       5.070028 10.32576      -54.8  13.83783       6.830319 9.441298       7.566224 9.393840 2.541418 8.026962 2.774431 1.366878       3.762482 0.02 
1 1 1 -9  32 13 o 7.372097 2.380235  8.169454       5.582459 1.873345      110.0  0.000000       0.000000 8.169454       5.582459 ?        ?        7.372097 2.380235 ?              ?        0.00 
1 1 1 -9  32 14 o 5.926047 2.371340  3.338655       5.950235 12.75163      -89.4  0.6703117      6.742506 12.73332       12.65147 5.577976 2.398544 9.236906 3.525768 -3.658930      4.264276 0.01 
1 1 1 -9  32 15 o 9.499719 2.785165  14.81339       7.869299 16.15910      81.5   25.43747       9.568408 -7.391706      13.83313 12.43766 2.818901 6.556705 3.061276 5.880960       4.161444 0.03 
1 1 1 -9  32 16 o 10.61780 3.789116  20.50964       14.19037 1.264287      -85.6  0.000000       0.000000 20.50964       14.19037 ?        ?        10.61780 3.789116 ?              ?        0.00 
1 1 1 -9  32 17 o 8.169484 3.017267  10.45047       9.103140 6.444044      172.5  19.51734       11.91194 -2.278347      14.11392 10.36459 3.483165 7.007864 3.207390 3.356722       4.734954 0.01 
1 1 1 -9  32 18 o 4.497767 2.178054  -11.03099      8.428740 2.274190      -144.6 -11.88610      10.56182 -9.531289      13.98715 5.115105 2.467465 6.211680 2.953749 -1.096575      3.848768 0.00 
1 1 1 -9  32 19 o 9.725656 4.350908  16.42741       24.26419 11.05810      1.5    0.000000       0.000000 16.42741       24.26419 ?        ?        9.725656 4.350908 ?              ?        0.02 
1 1 1 -9  33 1  o 24.91262 3.348421  97.77425       22.71655 11.23927      90.0   110.1718       26.62148 64.56763       43.56895 26.09801 3.759305 17.32648 6.559500 8.771526       7.560385 0.05 
1 1 1 -9  33 2  o 9.276997 3.201317  12.70780       10.07214 10.76741      26.8   19.23088       19.53147 10.34466       11.75585 11.42781 4.376140 8.960142 3.403791 2.467668       5.544042 0.02 
1 1 1 -9  33 3  o 16.35888 2.412026  40.33617       10.69378 4.653553      174.1  45.87148       20.96873 38.39045       12.43200 16.17440 4.484318 15.68373 2.945268 0.4906750      5.365046 0.01 
1 1 1 -9  33 4  o 5.094851 2.441601  -12.43033      9.956585 5.482304      114.5  0.000000       0.000000 -12.43033      9.956585 ?        ?        5.094851 2.441601 ?              ?        0.00 
1 1 1 -9  33 5  o 13.06318 2.801030  26.71086       9.916106 17.63738      176.1  43.36974       17.72431 19.12102       11.96362 15.99017 3.982494 10.91979 3.480432 5.070382       5.289014 0.04 
1 1 1 -9  33 6  o 18.02963 2.080812  48.20495       10.28958 14.96306      16.5   84.33324       18.89238 32.96832       12.26895 23.28145 2.972143 14.33970 3.148765 8.941749       4.329937 0.05 
1 1 1 -9  33 7  o 14.22346 2.507988  31.10492       9.602382 14.22518      -154.7 50.74126       16.32094 20.70926       11.87520 17.63625 3.435851 11.24616 3.450529 6.390097       4.869417 0.04 
1 1 1 -9  33 8  o 15.63277 2.257544  36.94602       9.574852 9.903696      -13.1  58.57111       15.75953 24.29297       12.05485 19.22248 3.035031 12.09577 3.417128 7.126702       4.570358 0.03 
1 1 1 -9  33 9  o 7.565960 2.869695  7.293565       8.348141 10.32976      11.6   2.559025       11.79761 12.04168       11.81451 7.424205 3.182243 9.149931 3.426162 -1.725726      4.676030 0.01 
1 1 1 -9  33 10 o 6.564888 2.600971  4.480574       7.089095 6.066224      -53.6  5.436973       10.14060 3.566398       9.914226 7.497264 3.061014 7.097237 2.973582 0.4000278      4.267551 0.01 
1 1 1 -9  33 11 o 11.89329 2.383379  22.13735       7.643517 11.15191      170.8  30.26906       9.829308 9.698038       12.15711 13.80173 2.645299 8.610678 3.407801 5.191052       4.314014 0.03 
1 1 1 -9  33 12 o 13.56432 2.329909  28.67927       8.511703 4.439797      17.3   0.000000       0.000000 28.67927       8.511703 ?        ?        13.56432 2.329909 ?              ?        0.01 
1 1 1 -9  33 13 o 6.204144 2.159069  5.496260       4.585673 6.735073      172.5  0.000000       0.000000 5.496260       4.585673 ?        ?        6.204144 2.159069 ?              ?        0.01 
1 1 1 -9  33 14 o 10.19895 3.705019  18.61536       13.63855 7.941513      94.9   0.000000       0.000000 18.61536       13.63855 ?        ?        10.19895 3.705019 ?              ?        0.02 
1 1 1 -9  33 15 o 18.07243 2.228268  51.14304       11.01311 5.982131      -81.0  86.58670       16.02319 19.40593       15.16224 23.24755 2.506523 10.21582 3.869112 13.03173       4.610064 0.03 
1 1 1 -9  33 16 f 13.18767 2.816139  29.65413       10.06051 6.281327      -58.0  47.80029       14.08629 10.76054       14.37346 16.45663 3.178768 8.594925 3.589258 7.861710       4.794511 0.02 
1 1 1 -9  33 17 f 12.34236 3.143775  27.63644       10.86907 6.265473      -60.6  67.47041       15.73212 -8.740726      15.03401 19.78454 2.934941 6.441364 3.062775 13.34318       4.241989 0.02 
1 1 1 -9  33 18 o 6.283319 2.997785  -8.877934      14.65495 16.45624      39.0   0.000000       0.000000 -8.877934      14.65495 ?        ?        6.283319 2.997785 ?              ?        0.02 
1 1 1 -9  33 19 o 10.09796 4.541142  25.68573       26.81416 8.428138      150.2  0.000000       0.000000 25.68573       26.81416 ?        ?        10.09796 4.541142 ?              ?        0.02 
1 1 1 -9  34 1  o 17.09102 2.434836  44.76013       11.29807 18.16678      88.8   55.99299       22.71638 41.06837       13.02300 17.31282 4.613298 15.99115 3.025665 1.321671       5.516989 0.06 
1 1 1 -9  34 2  o 11.82687 3.481758  23.55256       12.27641 15.81352      -144.5 0.000000       0.000000 23.55256       12.27641 ?        ?        11.82687 3.481758 ?              ?        0.03 
1 1 1 -9  34 3  o 19.40300 3.803414  64.33337       19.88091 6.885207      9.1    77.20998       23.56155 32.50343       37.04428 20.91539 4.178352 13.22026 5.652133 7.695128       7.028886 0.03 
1 1 1 -9  34 4  o 15.80530 2.634861  39.07108       11.22574 10.52882      -123.0 74.78464       20.45938 23.68830       13.42745 21.11868 3.596242 11.75193 3.679751 9.366750       5.145243 0.03 
1 1 1 -9  34 5  o 20.22766 2.077040  61.30131       11.57162 16.13696      58.7   72.97041       20.22735 55.62445       14.10829 20.79323 3.612860 18.78540 2.771209 2.007826       4.553280 0.07 
1 1 1 -9  34 6  o 12.13826 2.965621  24.14169       9.970113 9.156833      -176.2 23.50865       16.00550 24.54308       12.74483 11.54729 4.032688 11.92599 3.556894 -0.3786945     5.377180 0.02 
1 1 1 -9  34 7  o 6.805105 2.823863  3.673283       8.815851 18.08177      -94.8  19.26908       14.09410 -6.350280      11.29912 10.64121 3.778473 6.041912 2.802517 4.599298       4.704355 0.02 
1 1 1 -9  34 8  o 5.846023 2.583785  -0.6912172     8.297640 11.17907      9.7    2.776733       12.64440 -3.314213      10.99665 7.515526 3.258281 6.289161 2.860212 1.226366       4.335575 0.01 
1 1 1 -9  34 9  o 4.950666 2.315354  -5.976052      7.968458 10.60419      160.0  3.074649       11.85675 -13.43117      10.76098 7.347749 3.170296 5.151179 2.486293 2.196570       4.028949 0.01 
1 1 1 -9  34 10 o 16.91352 2.043690  43.61803       9.461808 1.990629      -155.4 87.63705       15.05874 14.90306       12.16249 23.79854 2.293148 9.479731 3.489993 14.31881       4.175952 0.01 
1 1 1 -9  34 11 o 11.35932 2.924218  21.87235       9.335382 3.043543      -168.7 0.000000       0.000000 21.87235       9.335382 ?        ?        11.35932 2.924218 ?              ?        0.01 
1 1 1 -9  34 12 o 10.34469 2.780444  18.05668       8.207834 5.920354      -146.4 0.000000       0.000000 18.05668       8.207834 ?        ?        10.34469 2.780444 ?              ?        0.01 
1 1 1 -9  34 14 o 10.99765 3.887219  24.61814       14.90258 7.839891      -129.3 0.000000       0.000000 24.61814       14.90258 ?        ?        10.99765 3.887219 ?              ?        0.02 
1 1 1 -9  34 15 o 10.56274 3.174491  20.60432       10.12241 6.101242      -40.1  38.90100       14.26375 2.040962       14.36732 14.17808 3.596042 7.332088 3.308313 6.845996       4.886354 0.02 
1 1 1 -9  34 16 o 6.476473 2.838641  2.441461       9.823367 2.394119      -146.2 8.580372       13.10037 -5.444410      14.84782 7.921595 3.373202 6.592819 3.107560 1.328776       4.586440 0.00 
1 1 1 -9  34 17 o 8.457808 3.235876  13.00677       10.67270 8.752926      70.1   12.44183       15.17207 13.56016       15.01610 8.525155 3.630172 8.677142 3.649052 -0.1519871     5.147206 0.02 
1 1 1 -9  34 18 o 9.184754 4.277939  16.07602       26.75285 2.612350      -65.8  0.000000       0.000000 16.07602       26.75285 ?        ?        9.184754 4.277939 ?              ?        0.01 
1 1 1 -9  35 1  o 7.888207 3.245494  6.690308       11.51108 5.911604      41.5   0.000000       0.000000 6.690308       11.51108 ?        ?        7.888207 3.245494 ?              ?        0.01 
1 1 1 -9  35 2  o 9.103721 3.381292  12.98351       11.46120 8.577516      -149.2 42.28120       21.04079 0.6229911      13.66670 14.40155 4.618351 7.408277 3.292877 6.993277       5.672054 0.01 
1 1 1 -9  35 3  o 5.972880 2.703612  -2.587323      9.685308 5.976818      -139.8 4.514578       18.29280 -5.353669      11.41684 8.659193 3.831307 6.134951 2.835653 2.524242       4.766533 0.01 
1 1 1 -9  35 4  o 6.974560 3.212688  -4.544543      14.47499 11.04590      28.0   6.766138       16.36164 -45.27946      31.05030 8.623878 3.722557 7.600794 3.776682 1.023084       5.302901 0.01 
1 1 1 -9  35 5  o 9.126625 3.227503  13.64110       10.27450 8.518362      24.9   27.92010       18.05119 6.798153       12.49622 11.94922 4.272552 8.012312 3.346368 3.936909       5.427051 0.02 
1 1 1 -9  35 6  o 9.411580 3.219502  14.91713       10.18033 5.499545      -140.5 23.90969       17.00854 9.897066       12.70807 11.21605 4.127477 8.537226 3.448275 2.678821       5.378352 0.01 
1 1 1 -9  35 7  o 10.09273 3.155799  17.61745       9.879428 11.72725      175.0  24.82636       16.69084 13.72969       12.25726 11.32853 4.101058 9.180439 3.478364 2.148091       5.377517 0.03 
1 1 1 -9  35 8  o 7.964378 3.054085  9.312034       9.521789 8.095271      11.4   10.58940       16.19437 8.637115       11.77152 8.937425 3.775686 8.116481 3.303944 0.8209438      5.017156 0.01 
1 1 1 -9  35 9  o 6.028574 2.785550  -4.308026      11.00347 10.09377      -104.7 0.000000       0.000000 -4.308026      11.00347 ?        ?        6.028574 2.785550 ?              ?        0.01 
1 1 1 -9  35 10 o 5.510019 2.563717  -5.007444      9.569012 4.374087      169.1  0.000000       0.000000 -5.007444      9.569012 ?        ?        5.510019 2.563717 ?              ?        0.00 
1 1 1 -9  35 11 o 5.793105 2.720022  -6.329399      11.18176 6.376111      64.9   0.000000       0.000000 -6.329399      11.18176 ?        ?        5.793105 2.720022 ?              ?        0.01 
1 1 1 -9  35 12 o 9.944361 2.806703  17.30385       8.136572 7.456367      -30.9  0.000000       0.000000 17.30385       8.136572 ?        ?        9.944361 2.806703 ?              ?        0.02 
1 1 1 -9  35 13 o 8.068584 3.519580  7.917130       14.94410 9.356969      132.1  0.000000       0.000000 7.917130       14.94410 ?        ?        8.068584 3.519580 ?              ?        0.02 
1 1 1 -9  35 14 o 5.888198 2.849170  -12.70827      14.35274 7.190554      -34.7  0.000000       0.000000 -12.70827      14.35274 ?        ?        5.888198 2.849170 ?              ?        0.01 
1 1 1 -9  35 16 o 7.894169 3.133246  10.72459       10.30489 2.950104      71.8   5.828465       13.67210 17.16440       15.67999 7.428987 3.298290 9.096410 3.769584 -1.667423      5.008840 0.01 
1 1 1 -9  36 1  o 7.464188 3.121604  5.846298       10.89561 3.245621      -73.9  26.52601       20.51251 -2.281462      12.85974 11.30368 4.441051 6.733082 3.074009 4.570602       5.401154 0.00 
1 1 1 -9  36 2  o 17.55587 2.359968  48.88386       11.28257 9.494055      -36.7  70.94610       22.65425 41.60658       13.01097 18.65357 4.415791 15.52746 3.107693 3.126109       5.399719 0.04 
1 1 1 -9  36 3  o 9.933801 3.227298  17.52960       10.25329 3.621143      127.8  29.94441       19.31019 12.65508       12.09992 11.82384 4.389452 8.836884 3.428399 2.986960       5.569668 0.01 
1 1 1 -9  36 4  o 11.68613 3.288932  24.75099       11.18916 6.840149      122.5  40.23780       19.65108 17.32130       13.61102 13.53653 4.471956 9.768180 3.673282 3.768353       5.787175 0.02 
1 1 1 -9  36 5  o 11.06245 3.175203  21.98405       10.32681 2.043481      -52.6  26.02948       18.96458 20.27893       12.31228 11.10276 4.296315 10.39988 3.540981 0.7028761      5.567483 0.01 
1 1 1 -9  36 6  o 7.169455 3.274788  -0.7341063     14.61694 3.278097      -148.5 5.140966       16.96228 -17.68210      28.80956 8.166787 3.646764 8.048422 3.926692 0.1183653      5.358899 0.00 
1 1 1 -9  36 7  o 6.488793 2.958125  -1.539804      11.85226 13.43494      82.7   0.000000       0.000000 -1.539804      11.85226 ?        ?        6.488793 2.958125 ?              ?        0.02 
1 1 1 -9  36 8  o 5.143485 2.501664  -14.32322      11.44418 17.08078      -113.6 0.000000       0.000000 -14.32322      11.44418 ?        ?        5.143485 2.501664 ?              ?        0.02 
1 1 1 -9  36 9  o 6.974069 2.978013  4.667693       10.26108 1.110358      -148.1 0.000000       0.000000 4.667693       10.26108 ?        ?        6.974069 2.978013 ?              ?        0.00 
1 1 1 -9  36 10 o 7.281798 3.045137  6.619964       10.36738 9.975270      58.4   0.000000       0.000000 6.619964       10.36738 ?        ?        7.281798 3.045137 ?              ?        0.02 
1 1 1 -9  36 11 f 6.413832 2.776469  3.129199       9.153443 3.215080      -114.2 0.000000       0.000000 3.129199       9.153443 ?        ?        6.413832 2.776469 ?              ?        0.00 
1 1 1 -9  36 12 o 6.753179 3.119529  -0.7452719     13.78686 4.390494      127.1  0.000000       0.000000 -0.7452719     13.78686 ?        ?        6.753179 3.119529 ?              ?        0.01 
1 1 1 -9  36 13 o 6.479551 3.052129  -4.102712      14.27978 3.662613      75.7   0.000000       0.000000 -4.102712      14.27978 ?        ?        6.479551 3.052129 ?              ?        0.01 
1 1 1 -9  37 1  o 8.746628 3.215880  13.41500       10.32141 8.899494      -68.7  -8.292004      20.15879 21.12724       12.01586 7.355548 3.511166 10.45993 3.498112 -3.104384      4.956316 0.02 
1 1 1 -9  37 2  o 7.905976 3.176494  9.397763       10.72212 6.316949      65.3   30.82288       20.91740 1.761953       12.48745 11.36853 4.479138 6.975774 3.120957 4.392756       5.459217 0.01 
1 1 1 -9  37 3  o 8.037047 3.130389  10.39863       10.11875 8.360385      77.9   3.542531       19.12238 13.06500       11.92513 8.101068 3.717274 8.679146 3.393187 -0.5780773     5.033075 0.01 
1 1 1 -9  37 4  o 7.888447 3.114708  9.790341       10.13425 8.976145      -143.4 -3.574996      18.72751 15.32489       12.05122 7.422029 3.495829 9.100133 3.448761 -1.678103      4.910679 0.02 
1 1 1 -9  37 5  o 7.547008 3.242949  6.592759       12.30915 7.157574      -83.9  0.000000       0.000000 6.592759       12.30915 ?        ?        7.547008 3.242949 ?              ?        0.01 
1 1 1 -9  37 6  o 7.512837 3.241098  6.520895       12.38906 12.30444      21.5   0.000000       0.000000 6.520895       12.38906 ?        ?        7.512837 3.241098 ?              ?        0.02 
1 1 1 -9  37 7  o 9.141832 3.549830  16.26483       12.98098 9.728121      141.3  0.000000       0.000000 16.26483       12.98098 ?        ?        9.141832 3.549830 ?              ?        0.02 
1 1 1 -9  37 8  f 5.869307 2.898241  -22.27997      17.25870 4.767834      -95.0  0.000000       0.000000 -22.27997      17.25870 ?        ?        5.869307 2.898241 ?              ?        0.01 
1 1 1 -9  37 9  o 6.280908 2.842842  0.3384334      10.70631 5.552814      163.9  0.000000       0.000000 0.3384334      10.70631 ?        ?        6.280908 2.842842 ?              ?        0.01 
1 1 1 -9  37 10 o 6.919899 2.987809  5.166058       10.54567 3.705960      -53.8  0.000000       0.000000 5.166058       10.54567 ?        ?        6.919899 2.987809 ?              ?        0.01 
1 1 1 -8  0  1  o 99.69322 1.991266  1390.202       55.41338 15.09609      180.0  1390.202       55.41338 1390.202       55.41338 99.69322 1.991266 99.69322 1.991266 0.000000       0.000000 0.05 
1 1 1 -8  0  2  o 442.5357 9.304003  27461.77       1149.200 111.7358      0.0    27461.77       1149.200 27461.77       1149.200 442.5357 9.304003 442.5357 9.304003 0.000000       0.000000 0.95 
1 1 1 -8  0  3  o 389.5949 8.235846  21274.28       895.5588 49.24536      0.0    21274.28       895.5588 21274.28       895.5588 389.5949 8.235846 389.5949 8.235846 0.000000       0.000000 0.62 
1 1 1 -8  0  4  o 252.7543 5.521070  8945.129       389.4616 66.68090      0.0    8945.129       389.4616 8945.129       389.4616 252.7543 5.521070 252.7543 5.521070 0.000000       0.000000 0.56 
1 1 1 -8  0  5  o 21.52968 2.282498  66.91659       13.34205 80.46629      180.0  66.91659       13.34205 66.91659       13.34205 21.52968 2.282498 21.52968 2.282498 0.000000       0.000000 0.06 
1 1 1 -8  0  6  o 526.1171 11.00347  38843.70       1615.824 190.0010      0.0    38843.70       1615.824 38843.70       1615.824 526.1171 11.00347 526.1171 11.00347 0.000000       0.000000 1.00 
1 1 1 -8  0  7  o 213.1785 3.364089  6354.881       200.2524 10.57504      0.0    6354.881       200.2524 6354.881       200.2524 213.1785 3.364089 213.1785 3.364089 0.000000       0.000000 0.06 
1 1 1 -8  0  8  o 138.7672 2.411985  2692.769       93.44937 226.4376      0.0    2692.769       93.44937 2692.769       93.44937 138.7672 2.411985 138.7672 2.411985 0.000000       0.000000 0.57 
1 1 1 -8  0  9  o 136.0641 3.365643  2591.490       127.7679 162.0983      180.0  2591.490       127.7679 2591.490       127.7679 136.0641 3.365643 136.0641 3.365643 0.000000       0.000000 0.36 
1 1 1 -8  0  10 o 215.1334 3.399395  6471.445       204.2095 22.80578      180.0  6471.445       204.2095 6471.445       204.2095 215.1334 3.399395 215.1334 3.399395 0.000000       0.000000 0.07 
1 1 1 -8  0  11 o 182.0304 2.954134  4633.099       150.1506 156.3572      0.0    4633.099       150.1506 4633.099       150.1506 182.0304 2.954134 182.0304 2.954134 0.000000       0.000000 0.36 
1 1 1 -8  0  12 o 344.4232 5.192613  16590.57       499.4207 120.1778      180.0  16590.57       499.4207 16590.57       499.4207 344.4232 5.192613 344.4232 5.192613 0.000000       0.000000 0.52 
1 1 1 -8  0  13 o 41.03842 1.821517  236.6700       20.79110 101.4562      180.0  236.6700       20.79110 236.6700       20.79110 41.03842 1.821517 41.03842 1.821517 0.000000       0.000000 0.06 
1 1 1 -8  0  14 o 100.5143 1.685337  1412.635       47.29880 179.6362      0.0    1412.635       47.29880 1412.635       47.29880 100.5143 1.685337 100.5143 1.685337 0.000000       0.000000 0.29 
1 1 1 -8  0  15 o 293.4015 4.471650  12040.52       366.3645 196.4574      0.0    12040.52       366.3645 12040.52       366.3645 293.4015 4.471650 293.4015 4.471650 0.000000       0.000000 0.77 
1 1 1 -8  0  16 o 223.6714 2.872750  6994.420       179.4559 121.0380      180.0  6994.420       179.4559 6994.420       179.4559 223.6714 2.872750 223.6714 2.872750 0.000000       0.000000 0.49 
1 1 1 -8  0  17 o 442.5951 5.368396  27419.78       663.6177 98.41642      0.0    27419.78       663.6177 27419.78       663.6177 442.5951 5.368396 442.5951 5.368396 0.000000       0.000000 0.77 
1 1 1 -8  0  18 o 403.0742 4.911207  22748.76       552.8901 118.6513      180.0  22748.76       552.8901 22748.76       552.8901 403.0742 4.911207 403.0742 4.911207 0.000000       0.000000 0.85 
1 1 1 -8  0  19 o 51.16116 1.701892  366.9757       24.26564 25.84526      180.0  366.9757       24.26564 366.9757       24.26564 51.16116 1.701892 51.16116 1.701892 0.000000       0.000000 0.04 
1 1 1 -8  0  20 o 194.7203 3.151069  5308.228       171.3261 178.1875      0.0    5308.228       171.3261 5308.228       171.3261 194.7203 3.151069 194.7203 3.151069 0.000000       0.000000 0.85 
1 1 1 -8  0  21 o 101.1076 1.695867  1429.931       47.87521 60.16678      180.0  1429.931       47.87521 1429.931       47.87521 101.1076 1.695867 101.1076 1.695867 0.000000       0.000000 0.21 
1 1 1 -8  0  22 o 6.033848 3.283370  7.154207       7.822034 12.76597      0.0    7.154207       7.822034 7.154207       7.822034 6.033848 3.283370 6.033848 3.283370 0.000000       0.000000 0.00 
1 1 1 -8  0  23 o 66.53285 1.552325  619.7036       28.82010 1.329618      0.0    619.7036       28.82010 619.7036       28.82010 66.53285 1.552325 66.53285 1.552325 0.000000       0.000000 0.00 
1 1 1 -8  0  24 o 15.40649 2.753983  36.21912       10.72713 12.95215      180.0  36.21912       10.72713 36.21912       10.72713 15.40649 2.753983 15.40649 2.753983 0.000000       0.000000 0.01 
1 1 1 -8  0  25 o 9.965083 5.576874  18.90873       23.28546 52.60006      0.0    18.90873       23.28546 18.90873       23.28546 9.965083 5.576874 9.965083 5.576874 0.000000       0.000000 0.02 
1 1 1 -8  0  26 o 82.93180 1.728417  963.0965       40.00870 1.710741      180.0  963.0965       40.00870 963.0965       40.00870 82.93180 1.728417 82.93180 1.728417 0.000000       0.000000 0.01 
1 1 1 -8  0  27 o 16.54784 7.326014  56.20306       35.66875 41.27591      180.0  56.20306       35.66875 56.20306       35.66875 16.54784 7.326014 16.54784 7.326014 0.000000       0.000000 0.03 
1 1 1 -8  0  28 o 30.34060 2.022902  130.6649       16.97029 22.64825      0.0    130.6649       16.97029 130.6649       16.97029 30.34060 2.022902 30.34060 2.022902 0.000000       0.000000 0.03 
1 1 1 -8  0  29 o 4.399374 2.863357  -0.6808059     8.496056 4.515713      180.0  -0.6808059     8.496056 -0.6808059     8.496056 4.399374 2.863357 4.399374 2.863357 0.000000       0.000000 0.00 
1 1 1 -8  0  30 o 57.15128 1.771741  459.5212       28.22866 35.43364      180.0  459.5212       28.22866 459.5212       28.22866 57.15128 1.771741 57.15128 1.771741 0.000000       0.000000 0.14 
1 1 1 -8  0  31 o 5.909610 3.285295  6.842896       8.016168 53.50407      0.0    6.842896       8.016168 6.842896       8.016168 5.909610 3.285295 5.909610 3.285295 0.000000       0.000000 0.02 
1 1 1 -8  0  32 o 37.30563 3.198993  203.7088       32.75586 5.612748      180.0  203.7088       32.75586 203.7088       32.75586 37.30563 3.198993 37.30563 3.198993 0.000000       0.000000 0.02 
1 1 1 -8  0  33 o 21.98615 5.244014  82.92657       27.95065 6.448979      0.0    82.92657       27.95065 82.92657       27.95065 21.98615 5.244014 21.98615 5.244014 0.000000       0.000000 0.01 
1 1 1 -8  0  34 o 2.904594 2.070913  -10.47322      7.441400 14.87241      180.0  -10.47322      7.441400 -10.47322      7.441400 2.904594 2.070913 2.904594 2.070913 0.000000       0.000000 0.00 
1 1 1 -8  0  35 o 9.164145 4.268047  18.69289       12.14640 2.762326      180.0  18.69289       12.14640 18.69289       12.14640 9.164145 4.268047 9.164145 4.268047 0.000000       0.000000 0.00 
1 1 1 -8  0  36 o 18.39811 3.939954  57.31587       17.78529 2.093953      180.0  57.31587       17.78529 57.31587       17.78529 18.39811 3.939954 18.39811 3.939954 0.000000       0.000000 0.00 
1 1 1 -8  0  37 o 20.73310 2.787915  66.70164       15.32955 15.61201      0.0    66.70164       15.32955 66.70164       15.32955 20.73310 2.787915 20.73310 2.787915 0.000000       0.000000 0.03 
1 1 1 -8  1  1  f 306.5292 4.645988  13140.98       397.8879 40.07532      -73.7  13140.98       397.8879 0.000000       0.000000 306.5292 4.645988 ?        ?        ?              ?        0.39 
1 1 1 -8  1  2  o 200.6108 2.613347  5624.165       146.4746 143.7196      13.2   5662.848       180.5336 5549.646       250.5675 201.2797 3.210313 199.2014 4.502167 2.078323       5.529522 0.71 
1 1 1 -8  1  3  o 251.8458 3.174397  8865.546       223.3606 160.3538      -174.5 8786.866       271.3027 9031.065       393.5024 250.6897 3.873528 254.0329 5.544299 -3.343155      6.763392 0.81 
1 1 1 -8  1  4  o 132.6079 1.652450  2456.905       61.22213 104.8411      5.2    2414.424       85.61935 2501.350       87.57613 131.4461 2.331382 133.7912 2.342866 -2.345078      3.305202 0.45 
1 1 1 -8  1  5  o 250.4775 3.154354  8769.231       220.7446 129.8839      -34.6  8754.156       381.7355 8776.805       270.5706 250.1222 5.462600 250.5505 3.865223 -0.4282532     6.691782 0.74 
1 1 1 -8  1  6  f 644.1565 7.727270  58147.58       1390.683 60.24603      179.4  59050.59       1731.926 56508.61       2333.283 648.5989 9.557453 633.1107 13.19098 15.48816       16.28947 0.77 
1 1 1 -8  1  7  o 369.9373 5.526735  19144.93       571.2255 36.07188      -138.3 19135.39       807.3973 19154.49       808.2733 369.5826 7.819247 369.7664 7.823841 -0.1837463     11.06133 0.35 
1 1 1 -8  1  8  o 207.0399 2.318594  5989.387       134.1188 198.8362      46.5   6039.388       191.0720 5940.824       188.3035 207.8797 3.289836 206.1770 3.268944 1.702744       4.637781 0.64 
1 1 1 -8  1  9  o 210.2344 2.348701  6175.489       137.9566 120.5668      -24.9  6155.367       194.4427 6195.886       195.7642 209.8717 3.316094 210.5611 3.327702 -0.6893616     4.697880 0.39 
1 1 1 -8  1  10 o 384.9320 4.684837  20713.34       503.8362 96.56087      5.4    20653.60       615.1848 20835.04       878.0786 384.3105 5.729445 385.7907 8.146496 -1.480164      9.959515 0.46 
1 1 1 -8  1  11 o 336.6651 2.923014  15837.80       274.9412 132.9099      109.1  15874.32       389.9524 15801.70       387.7086 337.0070 4.141540 336.2359 4.127152 0.7710876      5.846858 0.50 
1 1 1 -8  1  13 o 154.9223 1.850624  3353.247       80.10192 75.78214      -26.1  3393.420       114.4570 3314.684       112.1409 155.8371 2.628819 154.0190 2.606029 1.818176       3.701631 0.17 
1 1 1 -8  1  14 o 124.5130 1.448621  2165.963       50.39417 127.8551      125.6  2186.011       65.96741 2137.867       78.09362 125.0839 1.887632 123.6946 2.259717 1.389313       2.944397 0.26 
1 1 1 -8  1  15 o 247.6369 2.223155  8569.002       153.8140 116.3789      -141.3 8263.823       209.3132 8927.263       226.7878 243.1567 3.081056 252.7231 3.211914 -9.566452      4.450764 0.46 
1 1 1 -8  1  16 o 229.4694 2.276201  7358.724       145.9306 46.39210      15.5   7726.768       241.3909 7146.743       183.1977 235.0631 3.675578 226.1123 2.899913 8.950806       4.681812 0.21 
1 1 1 -8  1  17 o 231.0589 2.090192  7461.641       134.9335 77.49199      57.3   7358.498       188.2243 7570.688       193.5361 229.4029 2.936743 232.6838 2.977042 -3.280960      4.181774 0.40 
1 1 1 -8  1  18 o 89.62943 1.554462  1122.657       38.92616 60.50479      -11.2  1134.756       66.98769 1116.489       47.83046 90.03856 2.665841 89.37405 1.915501 0.6645050      3.282659 0.14 
1 1 1 -8  1  19 o 121.8260 2.297599  2075.734       78.20329 92.16903      -132.6 0.000000       0.000000 2075.734       78.20329 ?        ?        121.8260 2.297599 ?              ?        0.35 
1 1 1 -8  1  20 o 115.9182 1.275662  1877.949       41.31408 86.26532      152.7  1868.385       58.15332 1887.694       58.70443 115.5963 1.800611 116.1916 1.808362 -0.5953293     2.551935 0.34 
1 1 1 -8  1  21 o 139.6805 1.744554  2728.220       68.08179 48.60835      -82.5  2753.926       79.62410 2658.330       131.2896 140.3125 2.031128 137.6886 3.412883 2.623901       3.971555 0.24 
1 1 1 -8  1  22 o 85.84474 1.231223  1030.036       29.52986 15.04605      28.5   1049.621       38.66844 1002.634       45.73954 86.64035 1.597444 84.66026 1.933755 1.980095       2.508233 0.05 
1 1 1 -8  1  23 o 165.5899 1.628665  3834.794       75.34882 19.71531      -27.6  3920.095       108.2713 3754.683       104.9261 167.3243 2.316025 163.7598 2.293325 3.564575       3.259343 0.12 
1 1 1 -8  1  24 o 123.5000 1.512693  2133.117       52.19495 59.19302      44.0   2169.898       67.24129 2077.359       82.79060 124.5148 1.932877 121.7639 2.433614 2.750931       3.107811 0.25 
1 1 1 -8  1  25 o 79.59375 1.184032  885.7557       26.33015 34.61261      -147.3 908.6713       37.43520 863.3205       37.04085 80.58295 1.662747 78.54427 1.687935 2.038681       2.369357 0.10 
1 1 1 -8  1  26 o 67.47954 1.381521  637.0085       26.04596 39.27416      108.8  630.8928       43.15107 640.5138       32.66821 67.03005 2.307594 67.61549 1.730714 -0.5854416     2.884504 0.10 
1 1 1 -8  1  27 o 73.93875 1.229488  764.8483       25.39845 26.19221      -147.4 744.7460       35.62549 785.6266       36.21954 72.90482 1.749016 74.88132 1.731245 -1.976501      2.460948 0.08 
1 1 1 -8  1  28 o 26.72783 1.473195  100.4015       10.95851 36.87506      4.8    84.10104       15.42647 117.0065       15.56989 24.34047 2.295547 28.79950 1.946473 -4.459030      3.009700 0.05 
1 1 1 -8  1  29 o 38.26736 1.305042  205.5092       13.93247 10.67826      -113.3 212.3102       19.80689 198.8483       19.60168 38.81088 1.831805 37.54957 1.874359 1.261311       2.620826 0.02 
1 1 1 -8  1  30 o 33.51436 1.468538  158.1227       13.71738 28.40932      -31.9  157.3924       19.46695 158.8428       19.33237 33.30290 2.102947 33.46269 2.078079 -0.1597939     2.956484 0.06 
1 1 1 -8  1  31 o 16.40927 1.777390  38.48699       8.018651 12.34073      16.9   34.53290       11.46591 42.27215       11.21831 15.28283 2.788003 17.05081 2.423031 -1.767988      3.693784 0.02 
1 1 1 -8  1  32 o 6.628201 2.614801  3.821901       7.136564 13.46965      -170.7 2.682466       7.453886 16.35617       24.72222 6.463899 2.629898 12.20670 4.850433 -5.742797      5.517523 0.01 
1 1 1 -8  1  33 o 19.67454 3.503665  60.07718       18.55305 4.108902      168.3  49.45674       26.73959 69.93645       25.76356 16.98357 5.171398 20.57850 4.597147 -3.594931      6.919329 0.01 
1 1 1 -8  1  34 o 30.28721 1.784404  132.3587       15.03262 7.301281      -104.7 180.0392       19.54096 63.23149       23.52881 35.20263 1.994992 19.27539 4.457895 15.92724       4.883935 0.02 
1 1 1 -8  1  35 o 29.82044 2.038207  130.8121       16.87929 31.76962      42.6   274.6177       27.22571 41.02650       21.51268 42.99763 2.274424 15.00841 4.651182 27.98922       5.177499 0.09 
1 1 1 -8  1  36 o 9.370079 3.052703  13.93547       9.170475 10.55523      -54.0  13.46984       12.94283 14.40488       12.99535 9.524377 3.581901 9.716708 3.602077 -0.1923313     5.079860 0.01 
1 1 1 -8  1  37 o 9.072080 3.331791  12.69726       11.07383 11.12013      166.9  -21.88137      17.60437 35.33860       14.24517 6.400762 3.110790 14.21509 3.587285 -7.814326      4.748224 0.01 
1 1 1 -8  2  1  o 212.6447 2.746037  6319.174       163.1443 43.59330      -38.4  6368.029       201.3087 6225.687       278.4739 213.4438 3.375734 210.9850 4.724133 2.458832       5.806292 0.29 
1 1 1 -8  2  2  o 278.0732 3.467953  10809.01       269.4283 66.00796      -153.9 10940.21       333.9985 10564.57       455.8894 279.7079 4.273945 274.7359 5.939273 4.972015       7.317211 0.54 
1 1 1 -8  2  3  o 146.4199 1.771955  2995.422       72.48761 79.28556      98.0   2967.527       101.9092 3023.988       103.1276 145.7237 2.503065 147.1033 2.509236 -1.379623      3.544235 0.38 
1 1 1 -8  2  4  o 216.7069 2.409216  6562.480       145.8678 177.5072      164.1  6584.714       207.0636 6540.576       205.5215 217.0380 3.414735 216.3100 3.400712 0.7280579      4.819259 0.79 
1 1 1 -8  2  5  o 260.2667 3.996822  9471.007       290.6325 40.33484      -9.1   0.000000       0.000000 9471.007       290.6325 ?        ?        260.2667 3.996822 ?              ?        0.33 
1 1 1 -8  2  6  o 254.5615 3.919782  9059.459       278.7825 118.2045      -176.3 0.000000       0.000000 9059.459       278.7825 ?        ?        254.5615 3.919782 ?              ?        0.67 
1 1 1 -8  2  7  o 169.5097 1.972524  4014.630       93.41738 60.57449      57.3   4062.468       133.4763 3968.699       130.7889 170.5016 2.801980 168.5229 2.777801 1.978714       3.945538 0.26 
1 1 1 -8  2  8  o 631.3541 7.564030  55806.17       1334.250 223.2703      -77.4  55817.82       1634.511 55782.92       2309.869 631.0719 9.270396 629.8320 13.12659 1.239929       16.07008 0.90 
1 1 1 -8  2  9  o 240.9095 2.639819  8109.432       177.6801 62.49268      126.0  8250.372       255.5095 7977.457       247.2493 242.9645 3.764034 238.9140 3.704100 4.050522       5.280938 0.24 
1 1 1 -8  2  10 o 300.5287 2.881783  12620.18       241.9681 80.53609      -57.7  12692.36       385.2007 12573.14       310.9797 301.3275 4.575489 299.9425 3.710934 1.385010       5.891191 0.31 
1 1 1 -8  2  11 o 121.0287 1.810108  2046.459       61.20736 151.9749      -149.3 2124.045       77.02684 1913.539       100.8189 123.2982 2.236014 116.9798 3.087450 6.318382       3.812100 0.23 
1 1 1 -8  2  12 o 225.0354 2.234701  7075.511       140.5015 136.2407      82.6   7263.256       186.1484 6826.947       214.1872 227.9873 2.922387 221.0202 3.468573 6.967133       4.535564 0.39 
1 1 1 -8  2  13 o 537.7461 5.008162  40435.14       752.4305 115.6539      -13.6  40504.34       973.3850 40332.39       1186.049 538.0300 6.475411 536.6718 7.910117 1.358276       10.22257 0.67 
1 1 1 -8  2  14 o 234.3345 2.329752  7672.918       152.5305 148.4843      127.0  8510.006       215.7379 6836.250       215.6837 246.7617 3.129232 221.1558 3.490665 25.60597       4.687945 0.50 
1 1 1 -8  2  15 o 186.3730 1.752548  4853.135       91.25648 166.9210      -102.7 4800.730       126.8996 4909.261       131.3265 185.3486 2.450531 187.4304 2.507849 -2.081879      3.506339 0.48 
1 1 1 -8  2  16 o 161.1071 2.708225  3627.965       121.9018 155.4315      -110.7 3627.965       121.9018 0.000000       0.000000 161.1071 2.708225 ?        ?        ?              ?        0.46 
1 1 1 -8  2  17 o 126.3150 1.879185  2229.788       66.31857 29.25675      80.8   0.000000       0.000000 2229.788       66.31857 ?        ?        126.3150 1.879185 ?              ?        0.09 
1 1 1 -8  2  18 o 358.7284 3.818152  18019.27       382.6748 77.81621      90.7   18212.17       546.6839 17833.95       535.8466 360.2089 5.432141 356.4650 5.380377 3.743835       7.645692 0.59 
1 1 1 -8  2  19 o 152.3621 1.509740  3244.599       64.26730 37.13081      -68.5  3260.702       91.01817 3228.589       90.75774 152.7000 2.133429 151.9459 2.137882 0.7541199      3.020275 0.19 
1 1 1 -8  2  20 o 89.35783 2.025438  1116.748       50.56644 47.17198      154.6  0.000000       0.000000 1116.748       50.56644 ?        ?        89.35783 2.025438 ?              ?        0.15 
1 1 1 -8  2  21 o 92.22668 1.152677  1188.729       29.70126 43.89896      178.9  1229.315       42.54696 1150.150       41.48118 93.76781 1.624067 90.69772 1.636982 3.070091       2.305928 0.15 
1 1 1 -8  2  22 o 69.92611 1.274602  683.4778       24.90145 49.13384      -138.2 686.4398       29.44559 676.0409       46.65857 70.06908 1.504122 69.44878 2.408317 0.6203003      2.839432 0.13 
1 1 1 -8  2  23 o 56.85164 1.229286  451.8050       19.52571 16.34822      6.4    471.2173       24.29070 416.3571       32.82443 58.03158 1.499439 54.49612 2.160140 3.535454       2.629548 0.03 
1 1 1 -8  2  24 o 186.9190 1.788490  4888.721       93.40084 63.18948      12.1   4761.270       128.7015 5030.532       135.7583 184.3235 2.499149 189.4478 2.564873 -5.124313      3.581106 0.39 
1 1 1 -8  2  25 o 86.35082 1.197485  1042.565       28.89000 35.34011      -168.1 1004.589       39.83923 1084.683       41.95620 84.72658 1.682986 88.03722 1.705764 -3.310646      2.396262 0.11 
1 1 1 -8  2  26 o 23.45981 1.583935  77.37825       10.32094 19.87874      -147.1 79.07230       15.55376 76.04549       13.79587 23.62140 2.389611 23.19217 2.153712 0.4292221      3.216941 0.02 
1 1 1 -8  2  27 o 37.71045 1.622223  199.5499       17.05164 10.63768      34.7   182.7039       32.87238 205.7513       19.94477 35.81715 3.322840 38.26509 1.871261 -2.447945      3.813514 0.02 
1 1 1 -8  2  28 o 88.86728 1.383160  1106.261       34.34197 45.76675      -70.3  1129.999       45.24594 1074.000       52.74593 89.72927 1.804823 87.38960 2.160321 2.339668       2.815027 0.19 
1 1 1 -8  2  29 o 14.46201 1.930500  29.94905       7.605611 27.99788      75.2   38.35968       10.92657 22.04396       10.59310 16.29062 2.478739 12.20964 3.100184 4.080986       3.969294 0.02 
1 1 1 -8  2  30 f 48.25185 1.268555  326.9100       17.08666 11.80952      141.6  318.6299       23.97427 335.4578       24.35869 47.51112 1.809397 48.75630 1.791230 -1.245182      2.546060 0.04 
1 1 1 -8  2  31 o 8.714008 2.885665  10.50237       8.180973 22.96800      -128.4 10.67614       8.484250 8.201372       30.87403 8.808476 2.939303 12.39193 5.223013 -3.583457      5.993277 0.01 
1 1 1 -8  2  32 o 23.85437 1.457789  80.68521       9.669289 17.33560      125.8  74.99454       13.63111 86.44881       13.71819 22.78993 2.166847 24.53221 2.019334 -1.742285      2.961914 0.04 
1 1 1 -8  2  33 o 33.42457 1.709974  159.7259       15.91551 22.89158      -28.2  173.4015       19.35490 131.1702       27.96826 34.68222 2.005997 29.23938 3.492617 5.442839       4.027704 0.07 
1 1 1 -8  2  34 o 7.590009 2.580082  8.121988       6.536350 2.668626      -127.0 5.158154       9.762775 10.52989       8.799656 7.541846 3.030758 8.607633 2.991147 -1.065786      4.258222 0.00 
1 1 1 -8  2  35 o 24.72021 1.990197  89.86833       13.62937 12.51958      78.4   33.93697       20.42070 134.7981       18.30248 13.76665 4.559104 30.15268 2.187442 -16.38603      5.056711 0.03 
1 1 1 -8  2  36 o 12.16444 2.792630  23.72214       9.290148 10.36701      178.0  30.73036       13.21262 16.86952       13.06513 13.45652 3.486446 10.22701 3.637265 3.229510       5.038353 0.01 
1 1 1 -8  2  37 o 11.59946 3.089100  22.53862       10.18911 12.70837      -89.3  18.11023       13.60525 28.19461       15.37580 10.35530 3.708495 12.43229 3.943717 -2.076989      5.413486 0.02 
1 1 1 -8  3  1  o 196.3615 2.573514  5388.089       141.1866 159.1583      177.4  5415.896       173.6455 5333.848       242.5218 196.8513 3.157290 195.3075 4.444479 1.543762       5.451777 0.68 
1 1 1 -8  3  2  o 297.3550 3.686521  12360.56       306.2688 203.5264      84.1   12513.37       379.9490 12077.07       517.5135 299.1324 4.546227 293.7256 6.306221 5.406830       7.774097 0.86 
1 1 1 -8  3  3  o 179.8086 2.069539  4517.531       103.9669 34.67992      -89.3  4483.382       146.2526 4552.418       147.8226 179.1074 2.922667 180.4809 2.931561 -1.373459      4.139569 0.20 
1 1 1 -8  3  4  o 293.3625 3.150134  12028.72       258.1930 113.8684      -170.9 12270.21       372.5985 11805.65       358.1123 296.2110 4.502244 290.5558 4.411425 5.655212       6.303243 0.73 
1 1 1 -8  3  5  o 179.1843 2.379037  4486.484       119.1001 68.75086      8.2    4518.397       207.7700 4470.866       145.3514 179.7681 4.136753 178.8594 2.908684 0.9086456      5.056992 0.36 
1 1 1 -8  3  6  o 362.9770 5.430905  18430.48       550.7596 54.72409      -42.9  0.000000       0.000000 18430.48       550.7596 ?        ?        362.9770 5.430905 ?              ?        0.48 
1 1 1 -8  3  7  o 176.0857 2.345935  4332.397       115.4120 26.15740      -111.4 4371.349       201.3386 4313.335       140.8495 176.8347 4.075198 175.6879 2.869476 1.146805       4.984088 0.10 
1 1 1 -8  3  8  o 86.39144 1.837196  1042.739       44.34421 169.2827      -43.1  0.000000       0.000000 1042.739       44.34421 ?        ?        86.39144 1.837196 ?              ?        0.26 
1 1 1 -8  3  9  o 111.0652 1.481823  1723.329       45.98173 123.9464      114.9  1757.947       65.88586 1690.458       64.20277 112.1712 2.102326 109.9970 2.089114 2.174164       2.963811 0.21 
1 1 1 -8  3  10 o 230.1404 2.541171  7400.384       163.3945 195.6052      4.1    7511.142       234.4008 7295.697       227.8864 231.8321 3.618886 228.4843 3.569860 3.347778       5.083329 0.51 
1 1 1 -8  3  12 f 272.5613 5.905022  10390.79       449.6727 120.6102      20.7   0.000000       0.000000 10390.79       449.6727 ?        ?        272.5613 5.905022 ?              ?        0.42 
1 1 1 -8  3  13 o 347.2583 3.016588  16851.70       292.6708 22.88489      -62.9  17248.89       423.7718 16489.48       404.6857 351.2599 4.318099 343.4464 4.217432 7.813477       6.035951 0.12 
1 1 1 -8  3  14 o 209.7823 2.355437  6149.390       138.0546 84.15083      -120.0 6007.872       190.5928 6305.601       200.2419 207.3286 3.290308 212.4009 3.374332 -5.072311      4.712987 0.29 
1 1 1 -8  3  15 o 214.1118 3.386788  6408.545       202.6000 146.8261      44.2   6408.545       202.6000 0.000000       0.000000 214.1118 3.386788 ?        ?        ?              ?        0.49 
1 1 1 -8  3  16 o 266.2041 3.345480  9908.718       248.8192 32.76624      -39.8  9670.822       419.2207 10038.10       309.1639 262.7535 5.710622 267.8705 4.130980 -5.117065      7.048134 0.18 
1 1 1 -8  3  17 o 51.72972 1.632952  374.3102       23.57112 39.59975      -179.2 374.3102       23.57112 0.000000       0.000000 51.72972 1.632952 ?        ?        ?              ?        0.05 
1 1 1 -8  3  18 o 41.04314 0.9932587 235.3614       11.38974 20.40242      -171.7 236.7177       15.77307 233.8837       16.46420 41.13512 1.374367 40.88481 1.443610 0.2503166      1.993212 0.02 
1 1 1 -8  3  19 o 24.32709 1.325354  82.95216       8.974068 36.69488      113.4  88.23042       10.71217 70.52899       16.43417 25.07755 1.536281 22.28912 2.693595 2.788431       3.100905 0.03 
1 1 1 -8  3  20 o 135.1255 1.396934  2552.121       52.73804 35.24694      -97.4  2522.072       73.57127 2583.883       75.63736 134.2907 1.960882 135.9239 1.991726 -1.633224      2.795001 0.17 
1 1 1 -8  3  21 o 95.18942 1.297823  1266.492       34.51558 94.09721      -155.0 1281.254       43.97388 1242.803       55.70544 95.72629 1.644193 94.25108 2.115438 1.475204       2.679263 0.31 
1 1 1 -8  3  22 o 86.19258 1.142421  1038.336       27.51105 46.68038      46.5   1088.390       39.37115 990.5775       38.45790 88.22455 1.597268 84.16492 1.635474 4.059631       2.286054 0.16 
1 1 1 -8  3  23 o 67.02907 1.489093  628.2484       27.88661 7.610583      -45.6  760.9195       39.02702 489.8432       39.86147 73.72118 1.896370 59.09057 2.419602 14.63060       3.074198 0.02 
1 1 1 -8  3  24 o 42.73360 1.154885  255.4682       13.77592 44.57813      -73.9  254.8023       19.17483 256.1786       19.80463 42.64908 1.612106 42.76065 1.660880 -0.1115646     2.314607 0.07 
1 1 1 -8  3  25 o 47.12392 1.607774  311.0888       21.13687 41.95102      142.9  380.7982       43.33072 289.3218       24.21305 51.97636 2.996567 45.41618 1.912499 6.560184       3.554866 0.07 
1 1 1 -8  3  26 o 124.3009 1.404089  2161.693       48.76179 32.94756      -29.9  2190.816       68.96494 2132.580       68.95425 125.0420 1.974065 123.3639 2.000609 1.678154       2.810582 0.16 
1 1 1 -8  3  27 o 54.60057 1.210414  417.0959       18.46468 33.18750      48.3   405.3111       25.42069 430.2581       26.86514 53.75802 1.694635 55.38368 1.738339 -1.625660      2.427676 0.08 
1 1 1 -8  3  28 o 29.24710 1.673617  120.3790       13.61861 14.31028      -163.5 136.2790       28.45349 115.6541       15.51063 30.80309 3.360655 28.62718 1.950936 2.175913       3.885892 0.02 
1 1 1 -8  3  29 o 34.67764 1.733925  169.4650       16.74598 26.03863      114.3  173.2266       19.44218 158.6537       32.96071 35.01226 1.995798 33.06451 3.627479 1.947746       4.140267 0.05 
1 1 1 -8  3  30 o 19.06581 2.143945  52.06128       11.22266 7.583094      -174.6 51.10638       12.09454 57.97710       30.10361 18.84191 2.348319 19.27865 5.383553 -0.4367409     5.873435 0.01 
1 1 1 -8  3  31 o 30.53441 1.398491  131.5121       11.89886 2.436273      83.4   118.4255       16.68869 145.0435       16.96990 28.79898 2.088308 31.93996 1.910396 -3.140976      2.830308 0.01 
1 1 1 -8  3  32 o 20.24446 1.604507  58.41012       9.001081 22.73715      -174.9 60.69522       12.86395 56.21815       12.59908 20.43426 2.292722 19.64074 2.342083 0.7935181      3.277488 0.04 
1 1 1 -8  3  33 o 16.80507 1.763136  40.75387       8.155101 7.655261      -114.4 41.78468       12.22683 39.92781       10.94538 16.67105 2.718672 16.38923 2.466753 0.2818108      3.670973 0.01 
1 1 1 -8  3  34 o 43.80832 2.016368  279.1053       24.61337 3.292237      37.2   279.1053       24.61337 0.000000       0.000000 43.80832 2.016368 ?        ?        ?              ?        0.01 
1 1 1 -8  3  35 o 13.79238 2.301018  28.87021       8.554671 20.96848      -63.0  28.53940       11.92701 29.22072       12.27683 13.24132 3.248798 13.37162 3.305264 -0.1303024     4.634594 0.03 
1 1 1 -8  3  36 o 9.194196 3.029245  13.35338       9.019014 11.79656      168.4  22.83782       13.36230 5.416934       12.22330 11.54351 3.678151 7.936321 3.311751 3.607193       4.949393 0.01 
1 1 1 -8  3  37 o 17.92236 2.402380  49.79145       11.72681 20.18620      65.6   62.17713       14.99517 30.28932       18.81623 19.72625 2.799314 12.58155 4.373815 7.144700       5.192920 0.04 
1 1 1 -8  4  1  o 253.4798 2.770859  8978.718       196.2315 189.0340      114.4  9113.468       281.9073 8852.055       273.3184 255.3301 3.951786 251.6443 3.887505 3.685806       5.543402 0.77 
1 1 1 -8  4  2  o 375.4114 5.612728  19716.97       588.6975 184.8557      -152.4 19716.97       588.6975 0.000000       0.000000 375.4114 5.612728 ?        ?        ?              ?        0.86 
1 1 1 -8  4  3  o 85.52225 1.492517  1021.847       35.66229 98.91891      72.2   1055.120       62.73830 1005.965       43.34617 86.85552 2.588268 84.85271 1.828413 2.002815       3.168947 0.24 
1 1 1 -8  4  4  o 91.62283 1.339250  1172.804       34.28278 67.34030      24.1   1210.079       49.67278 1138.898       47.37514 93.06328 1.910422 90.28493 1.878125 2.778343       2.679004 0.18 
1 1 1 -8  4  5  o 354.9152 3.758691  17608.04       372.7109 37.25163      -126.6 17713.79       530.6210 17505.05       523.6339 355.8624 5.336930 353.7628 5.297913 2.099640       7.520020 0.34 
1 1 1 -8  4  6  o 202.1280 2.271958  5708.587       128.3033 189.1319      -9.6   5716.738       181.7239 5700.485       181.1738 202.2501 3.215973 201.9625 3.210804 0.2875671      4.544419 0.64 
1 1 1 -8  4  7  f 477.3507 4.986528  31861.41       665.0383 140.1789      178.7  31826.43       939.7377 31896.51       941.2765 476.8639 7.053447 477.3882 7.057237 -0.5243225     9.977760 0.77 
1 1 1 -8  4  8  o 513.3995 5.351142  36856.56       767.5609 178.0686      135.6  37039.16       1091.470 36677.90       1079.617 514.4158 7.594278 511.9071 7.548625 2.508759       10.70770 0.81 
1 1 1 -8  4  9  o 344.9920 3.657489  16633.46       352.5356 117.5478      38.4   16870.47       715.3715 16557.44       405.1470 347.2163 7.374298 344.1789 4.213253 3.037415       8.493042 0.49 
1 1 1 -8  4  10 o 492.8679 5.145550  33962.77       708.5543 156.8382      40.9   33194.82       977.9193 34811.49       1028.054 487.0713 7.186206 498.7693 7.377436 -11.69797      10.29894 0.70 
1 1 1 -8  4  11 o 344.8102 3.662530  16616.36       352.8354 70.26919      -81.3  16495.86       495.3083 16740.50       502.7441 343.4818 5.161324 346.0171 5.200423 -2.535278      7.326914 0.32 
1 1 1 -8  4  12 o 252.2094 2.250832  8887.599       158.6044 77.83890      40.1   8982.008       226.6782 8797.050       221.9962 253.5213 3.200253 250.8985 3.166917 2.622864       4.502331 0.27 
1 1 1 -8  4  13 o 275.1367 2.256373  10577.18       173.4484 134.0104      153.0  10963.37       237.6489 10136.98       253.7259 280.0904 3.036874 269.3153 3.372041 10.77509       4.537980 0.49 
1 1 1 -8  4  14 o 231.5535 2.996318  7493.366       193.8430 93.19363      -69.6  6872.126       215.1422 10173.08       446.8277 221.7304 3.472878 269.6230 5.931608 -47.89256      6.873489 0.35 
1 1 1 -8  4  15 o 173.3350 2.046268  4198.266       99.09678 166.0845      106.5  3586.454       170.0713 4512.759       121.9348 160.1553 3.800835 179.7002 2.428668 -19.54492      4.510518 0.47 
1 1 1 -8  4  16 o 202.5608 2.048558  5733.997       115.9350 112.4550      103.0  5640.445       146.8673 5888.679       188.8510 200.8774 2.616876 205.2127 3.293852 -4.335358      4.206841 0.45 
1 1 1 -8  4  17 o 138.1963 1.979013  2669.265       76.41100 74.51830      134.1  2669.265       76.41100 0.000000       0.000000 138.1963 1.979013 ?        ?        ?              ?        0.26 
1 1 1 -8  4  18 f 177.8654 1.853789  4422.181       92.12186 87.02264      -108.9 4412.037       118.1264 4437.927       147.1699 177.6252 2.380299 178.0955 2.957708 -0.4703064     3.796559 0.40 
1 1 1 -8  4  19 o 224.1919 2.043595  7028.683       128.0046 73.25880      121.3  7168.203       183.8155 6897.323       178.3594 226.2852 2.907470 221.9735 2.875968 4.311707       4.089569 0.50 
1 1 1 -8  4  20 o 64.92793 1.307274  589.2025       23.71422 13.48774      -1.6   580.0390       32.05751 600.2770       35.24220 64.38233 1.783902 65.48744 1.928268 -1.105110      2.626885 0.03 
1 1 1 -8  4  21 o 98.93039 1.192664  1367.895       32.96543 26.12683      46.0   1402.260       46.66630 1333.665       46.57414 100.1420 1.667924 97.65974 1.706941 2.482239       2.386549 0.10 
1 1 1 -8  4  22 o 62.66376 1.069019  548.7932       18.71599 29.75580      20.6   541.0038       25.72744 557.5494       27.27732 62.20464 1.480345 63.14622 1.546121 -0.9415779     2.140540 0.07 
1 1 1 -8  4  23 o 74.42870 1.199093  774.3631       24.93469 50.80485      -152.9 753.3560       31.95263 807.0783       39.87476 73.39574 1.558206 75.94867 1.879175 -2.552925      2.441169 0.13 
1 1 1 -8  4  24 f 131.9033 3.319504  2446.351       122.2347 62.60501      -130.4 0.000000       0.000000 2446.351       122.2347 ?        ?        131.9033 3.319504 ?              ?        0.29 
1 1 1 -8  4  25 o 63.48171 1.141392  563.4454       20.24391 27.10867      50.7   568.4357       28.19236 558.1334       29.08702 63.73689 1.583178 63.13069 1.650519 0.6062012      2.287065 0.06 
1 1 1 -8  4  26 o 46.15198 1.215008  298.1115       15.65317 18.90124      124.5  306.2283       21.75574 289.3999       22.53888 46.73797 1.668748 45.42281 1.779461 1.315163       2.439508 0.03 
1 1 1 -8  4  27 o 30.62611 1.366058  131.5528       11.65943 31.77854      -26.0  138.7245       16.48634 124.3765       16.49151 31.39600 1.888212 29.70806 1.998524 1.687943       2.749444 0.04 
1 1 1 -8  4  28 o 38.04472 1.251578  202.9074       13.28531 37.00853      120.0  210.7307       18.53482 194.6410       19.05240 38.71268 1.717937 37.18430 1.839627 1.528385       2.517049 0.08 
1 1 1 -8  4  29 o 42.85676 2.009794  259.4066       23.99775 35.48320      -68.4  249.4919       31.62755 272.8602       36.84198 41.83802 2.720478 43.65563 3.039576 -1.817612      4.079218 0.09 
1 1 1 -8  4  30 o 34.45308 1.313506  166.9007       12.62044 26.46041      161.2  179.7426       17.81152 153.9531       17.88471 35.65794 1.793621 32.95736 1.951041 2.700577       2.650214 0.06 
1 1 1 -8  4  31 o 25.43680 1.432618  91.42776       10.14016 31.28304      104.1  83.13218       14.60643 99.14526       14.08832 24.06391 2.196735 26.37424 1.925173 -2.310328      2.920948 0.06 
1 1 1 -8  4  32 o 10.65229 2.282687  16.90578       6.589266 19.45338      -81.6  16.43123       10.28231 17.23646       8.583367 10.48463 3.209635 10.67570 2.831674 -0.1910715     4.280202 0.02 
1 1 1 -8  4  33 o 38.49769 1.307599  209.9388       14.04395 16.58697      -155.3 179.2298       18.07565 256.7106       22.30764 35.32797 1.837638 42.26093 1.894126 -6.932961      2.639058 0.06 
1 1 1 -8  4  34 o 18.40700 1.583040  48.83400       8.062145 11.82516      8.9    45.36556       11.32493 52.39799       11.47984 17.40003 2.392864 18.79867 2.229071 -1.398642      3.270253 0.02 
1 1 1 -8  4  35 o 15.34014 2.119089  35.21460       8.839833 11.39358      17.4   33.53568       12.59482 36.84462       12.41005 14.38341 3.215073 15.20861 3.027089 -0.8251953     4.415876 0.02 
1 1 1 -8  4  36 o 8.080644 2.994856  9.115818       8.982277 5.751160      130.9  9.721060       12.72627 8.515010       12.67957 8.757997 3.480065 8.535480 3.445535 0.2225161      4.897199 0.00 
1 1 1 -8  4  37 o 20.02438 1.889098  59.81829       10.44386 6.508536      100.3  46.75278       14.82393 72.69489       14.71637 16.64900 3.303507 21.61583 2.481755 -4.966824      4.131860 0.01 
1 1 1 -8  5  1  o 570.0380 5.927992  45454.78       944.1091 163.9306      50.9   46022.49       1353.271 44916.45       1317.780 573.1845 8.450441 566.2773 8.329196 6.907227       11.86530 0.86 
1 1 1 -8  5  2  o 201.7558 3.212031  5688.767       181.0575 90.25841      -41.1  5752.077       258.6587 5627.945       253.5264 202.8312 4.564377 200.6323 4.522844 2.198959       6.425702 0.41 
1 1 1 -8  5  3  o 213.0450 2.751714  6342.540       163.7892 10.59573      -39.3  6393.783       202.2114 6244.784       279.2924 213.8862 3.383857 211.3303 4.730278 2.555923       5.816014 0.06 
1 1 1 -8  5  4  o 239.3804 2.632275  8007.281       176.0479 49.70103      125.8  8304.977       257.9868 7747.853       240.8356 243.7515 3.788257 235.4385 3.661276 8.313019       5.268381 0.29 
1 1 1 -8  5  5  o 340.3907 3.614327  16194.40       343.7288 195.8123      -78.4  16479.77       495.0645 15928.80       477.6165 343.2826 5.161777 337.5020 5.065149 5.780609       7.231851 0.79 
1 1 1 -8  5  6  o 143.2832 1.743263  2868.277       69.78613 60.39190      18.6   2870.229       98.84056 2866.337       98.54507 143.3238 2.468346 143.2266 2.462636 0.9715271E-01  3.486734 0.16 
1 1 1 -8  5  7  o 195.9438 2.216120  5364.352       121.3209 218.3525      169.8  5355.182       171.3975 5373.560       171.7503 195.7596 3.133794 196.0952 3.134871 -0.3355865     4.432615 0.58 
1 1 1 -8  5  8  o 222.6306 2.470731  6925.253       153.6814 50.20843      34.5   7266.097       227.5000 6639.165       208.4269 228.0192 3.571076 217.9640 3.422616 10.05519       4.946401 0.17 
1 1 1 -8  5  10 o 632.1092 6.558167  55894.09       1158.205 146.6975      -129.1 58036.39       2410.979 55251.39       1320.560 642.6923 13.42701 628.3273 7.522483 14.36499       15.39066 0.76 
1 1 1 -8  5  11 o 137.8498 2.405535  2655.097       92.64644 25.76136      -58.2  0.000000       0.000000 2655.097       92.64644 ?        ?        137.8498 2.405535 ?              ?        0.05 
1 1 1 -8  5  13 o 231.4829 2.299823  7487.209       148.7388 83.80301      -61.4  7711.436       243.0449 7352.949       188.0691 234.8800 3.703648 229.3813 2.934598 5.498703       4.725344 0.29 
1 1 1 -8  5  14 o 268.5276 2.624833  10076.71       196.9253 80.28882      101.5  11157.94       279.2347 9006.880       277.7600 282.5245 3.537549 253.8158 3.916880 28.70879       5.277897 0.36 
1 1 1 -8  5  15 o 403.3484 4.250460  22756.24       478.9907 18.13898      -35.4  22858.37       555.0450 22458.31       948.0375 404.1649 4.915400 399.9325 8.484533 4.232361       9.805532 0.14 
1 1 1 -8  5  16 o 129.6009 1.477367  2346.889       53.49426 67.35390      -177.3 2332.126       68.06934 2370.734       86.50703 129.1837 1.885963 130.2348 2.377461 -1.051147      3.034662 0.20 
1 1 1 -8  5  17 o 263.9854 2.576789  9744.237       190.0507 56.85839      -113.0 10019.61       251.3582 9376.694       290.3923 267.6014 3.361971 258.7855 4.016376 8.815887       5.237760 0.37 
1 1 1 -8  5  18 o 209.4397 2.112945  6133.170       123.6397 52.25244      84.4   6220.174       160.9309 6007.839       193.1520 210.8571 2.731747 207.1511 3.337345 3.705948       4.312808 0.30 
1 1 1 -8  5  19 o 131.3058 1.506872  2409.954       55.28036 12.30316      142.3  2532.429       73.05209 2245.848       84.56104 134.5742 1.942942 126.6989 2.388838 7.875336       3.079216 0.06 
1 1 1 -8  5  20 o 98.34186 1.178833  1351.583       32.38930 23.10423      8.9    1385.214       45.79567 1317.922       45.81511 99.53773 1.646743 97.08781 1.689014 2.449928       2.358926 0.08 
1 1 1 -8  5  21 o 21.38285 1.498614  64.23615       8.896268 44.70971      -139.4 39.70784       14.40932 79.34498       11.30903 16.54697 3.232813 23.75846 1.715259 -7.211485      3.659672 0.04 
1 1 1 -8  5  22 o 145.1529 1.480773  2945.888       60.05167 26.49806      160.7  2966.092       84.68399 2925.452       85.16987 145.5870 2.081939 144.5829 2.108425 1.004044       2.963094 0.14 
1 1 1 -8  5  23 o 87.98100 1.421442  1082.353       34.94049 30.92981      -58.0  1076.127       65.98515 1084.779       41.18897 87.57864 2.699953 88.06345 1.674073 -0.4848099     3.176833 0.10 
1 1 1 -8  5  24 o 82.61216 1.312162  954.3024       30.28602 10.02273      -104.6 999.4541       38.06549 876.4163       49.99476 84.52327 1.611923 79.06185 2.265660 5.461418       2.780560 0.03 
1 1 1 -8  5  25 o 67.07942 1.325976  629.3422       24.85055 43.46593      100.2  597.4812       29.30079 710.9888       46.90495 65.34094 1.605030 71.16543 2.362333 -5.824486      2.856000 0.11 
1 1 1 -8  5  26 o 87.96239 1.330538  1082.507       32.69904 26.20018      -156.6 1074.120       41.42164 1096.378       53.26841 87.58009 1.692821 88.41571 2.156401 -0.8356171     2.741479 0.09 
1 1 1 -8  5  27 o 56.90833 1.184011  453.1389       18.82532 43.20979      -26.9  460.3808       25.80119 444.8948       27.52874 57.29934 1.613288 56.30750 1.752015 0.9918327      2.381650 0.11 
1 1 1 -8  5  28 o 23.67367 1.932202  79.29179       12.66889 19.64063      176.0  81.06238       13.88128 70.46332       30.99656 23.91143 2.099125 21.56667 5.204319 2.344765       5.611708 0.03 
1 1 1 -8  5  29 o 21.03168 1.545703  62.46083       9.019170 10.19174      164.8  70.77143       13.10596 54.98435       12.43086 22.29360 2.130022 19.58768 2.316231 2.705917       3.146732 0.01 
1 1 1 -8  5  30 o 27.96329 1.716391  110.6294       13.34498 15.42701      -95.7  118.8317       27.53388 108.1110       15.25673 28.42754 3.543425 27.58130 1.993314 0.8462429      4.065607 0.03 
1 1 1 -8  5  31 f 33.16829 1.461094  155.3835       13.50657 9.948788      82.7   155.4703       21.36109 155.3257       17.43401 32.89915 2.339214 33.03898 1.896656 -0.1398277     3.011516 0.03 
1 1 1 -8  5  32 o 33.18610 1.285664  155.5989       11.89795 15.84122      78.3   163.6740       17.01022 147.8639       16.64811 33.85501 1.804880 32.15145 1.861290 1.703560       2.592680 0.04 
1 1 1 -8  5  33 o 22.97952 2.130393  76.96803       13.52193 13.43815      -58.7  76.96803       13.52193 0.000000       0.000000 22.97952 2.130393 ?        ?        ?              ?        0.03 
1 1 1 -8  5  34 o 20.71874 1.613303  61.90415       9.265219 17.56496      112.1  50.44306       12.31001 76.88116       14.07207 18.30632 2.469782 22.78908 2.239018 -4.482758      3.333621 0.04 
1 1 1 -8  5  35 o 13.29893 2.830924  28.00981       10.19554 16.04336      -104.2 42.95976       12.57053 -0.7317893     17.42967 16.55929 2.817909 8.275079 3.695786 8.284215       4.647521 0.02 
1 1 1 -8  5  36 o 12.57956 2.701128  25.24374       9.209739 4.925865      78.0   30.46059       13.58179 20.80312       12.53069 13.28750 3.578959 11.06296 3.565598 2.224536       5.051973 0.01 
1 1 1 -8  5  37 o 10.40542 3.312932  18.40489       10.84216 6.488496      -21.4  2.877897       18.67488 26.29955       13.31622 8.599335 3.834067 12.16042 3.637882 -3.561083      5.285286 0.01 
1 1 1 -8  6  1  o 143.6617 2.029746  2883.518       81.46918 52.93902      64.5   3063.191       147.2138 2804.199       97.81262 148.0486 3.559044 141.6673 2.471238 6.381317       4.332876 0.13 
1 1 1 -8  6  2  o 466.1741 4.880290  30384.00       635.6302 115.9320      -60.4  30573.39       904.5497 30199.25       893.3878 467.4240 6.926448 464.5601 6.883151 2.863953       9.764910 0.69 
1 1 1 -8  6  3  o 372.5801 3.937776  19402.88       409.9034 114.8417      42.7   19572.42       585.2003 19239.58       574.3342 374.0961 5.599001 370.9058 5.542302 3.190308       7.878193 0.62 
1 1 1 -8  6  4  o 240.4209 2.641908  8076.726       177.4601 61.83104      -59.2  8118.731       252.5219 8035.740       249.4393 241.0142 3.750125 239.7800 3.723411 1.234146       5.284622 0.27 
1 1 1 -8  6  5  o 315.9658 3.896359  13953.83       343.9616 88.85786      151.4  13903.03       419.9022 14057.45       599.6711 315.3482 4.765922 316.9655 6.771585 -1.617249      8.280602 0.44 
1 1 1 -8  6  6  o 251.4232 2.742691  8832.850       192.6606 93.27077      134.9  8715.325       269.0639 8956.507       275.9949 249.7141 3.856572 253.1443 3.902313 -3.430130      5.486456 0.36 
1 1 1 -8  6  7  o 385.4460 4.693398  20768.85       505.4309 58.13210      -127.7 20852.38       621.6076 20605.88       868.2588 386.1517 5.761658 383.6648 8.100026 2.486908       9.940178 0.32 
1 1 1 -8  6  8  o 261.4003 2.540732  9547.284       185.5564 60.41375      5.1    9467.747       290.9662 9601.805       240.8996 260.2708 4.001349 262.1280 3.289363 -1.857208      5.179836 0.21 
1 1 1 -8  6  9  o 506.0867 4.718780  35804.34       667.2144 220.2742      -128.3 36192.46       1067.514 35555.52       854.7333 508.5482 7.513301 504.2094 6.067487 4.338806       9.657334 0.81 
1 1 1 -8  6  10 o 121.4343 1.805463  2060.208       61.25489 176.0739      -126.8 0.000000       0.000000 2060.208       61.25489 ?        ?        121.4343 1.805463 ?              ?        0.29 
1 1 1 -8  6  11 f 285.7534 3.553701  11412.07       283.7156 190.7505      120.1  10988.53       472.6892 11650.58       354.7163 280.2787 6.036356 288.6886 4.397852 -8.409943      7.468514 0.61 
1 1 1 -8  6  12 o 357.7643 3.395738  17888.73       339.4235 140.0566      -33.5  18892.22       568.2430 17332.08       423.2202 367.5187 5.534060 352.1038 4.302143 15.41489       7.009583 0.61 
1 1 1 -8  6  13 o 226.0998 2.254275  7143.090       142.4025 78.70489      21.2   7330.942       188.6968 6894.567       217.0399 229.0338 2.948859 222.0939 3.497778 6.939896       4.574956 0.29 
1 1 1 -8  6  14 o 330.2246 2.874629  15240.95       265.2175 41.43734      85.9   15012.04       368.8749 15485.91       381.5968 327.6583 4.029463 332.7835 4.104233 -5.125244      5.751635 0.24 
1 1 1 -8  6  15 o 130.6846 1.370426  2386.141       50.03696 70.43140      -110.5 2559.178       73.10355 2233.618       68.63367 135.3300 1.933453 126.4292 1.943027 8.900749       2.741094 0.19 
1 1 1 -8  6  16 o 53.56154 1.317960  400.8408       19.72269 73.73318      -68.2  400.8408       19.72269 0.000000       0.000000 53.56154 1.317960 ?        ?        ?              ?        0.10 
1 1 1 -8  6  17 o 77.46321 1.454870  838.5271       31.48694 60.56927      12.7   838.5271       31.48694 0.000000       0.000000 77.46321 1.454870 ?        ?        ?              ?        0.12 
1 1 1 -8  6  18 o 115.2159 1.765092  1855.683       56.81861 33.30758      -72.8  1855.683       56.81861 0.000000       0.000000 115.2159 1.765092 ?        ?        ?              ?        0.13 
1 1 1 -8  6  19 o 54.52494 1.123787  415.4561       17.11945 103.3828      74.9   441.2223       21.22827 367.5298       28.95184 56.18584 1.352312 51.22326 2.027013 4.962585       2.436705 0.20 
1 1 1 -8  6  20 o 27.62871 1.308304  106.9324       10.07035 62.79152      -107.8 115.8794       11.63329 80.18463       20.11452 28.75508 1.452735 23.72125 3.109840 5.033829       3.432425 0.07 
1 1 1 -8  6  21 o 68.39797 1.458606  654.0427       27.87354 32.29166      7.8    654.0427       27.87354 0.000000       0.000000 68.39797 1.458606 ?        ?        ?              ?        0.09 
1 1 1 -8  6  22 o 61.01604 1.545025  520.9305       26.31728 52.87154      112.4  0.000000       0.000000 520.9305       26.31728 ?        ?        61.01604 1.545025 ?              ?        0.12 
1 1 1 -8  6  23 o 24.73956 1.305585  85.80861       8.992235 68.11593      -77.7  100.4538       12.60538 70.63325       12.83151 26.74364 1.695770 22.36691 2.077073 4.376732       2.681393 0.06 
1 1 1 -8  6  24 o 7.853038 2.423017  8.615856       5.845715 42.09797      148.0  -0.4627195     9.219698 14.71922       7.559488 6.581444 2.816915 10.06428 2.651780 -3.482839      3.868714 0.01 
1 1 1 -8  6  25 o 33.72706 1.262993  159.3094       11.88017 77.39826      15.2   159.7480       16.36991 158.8213       17.26824 33.73491 1.742732 33.62685 1.845094 0.1080627      2.538009 0.10 
1 1 1 -8  6  26 o 26.39283 1.444412  97.78320       10.61034 31.91808      131.5  108.0834       14.26319 85.02074       15.87673 27.71123 1.852903 24.49842 2.348313 3.212807       2.991292 0.04 
1 1 1 -8  6  27 o 45.36498 1.471808  288.5590       18.62977 17.26487      -136.3 285.2927       21.22647 299.5122       38.87108 45.08081 1.688275 45.94431 3.045384 -0.8634911     3.482045 0.04 
1 1 1 -8  6  28 o 48.38107 1.205137  327.8395       16.29006 19.60478      -31.0  341.2554       22.64294 313.4457       23.45369 49.27850 1.646930 47.20144 1.781663 2.077061       2.426252 0.06 
1 1 1 -8  6  29 o 15.17650 1.749367  32.83348       7.282035 23.43564      -98.0  33.04078       11.15804 32.67968       9.610970 15.01591 2.761380 15.01815 2.368984 -0.2241135E-02 3.638311 0.02 
1 1 1 -8  6  30 o 35.28355 1.444756  175.3808       14.21209 37.60115      83.2   175.4651       23.18204 175.3301       17.98924 35.04185 2.382008 35.18806 1.836166 -0.1462135     3.007568 0.09 
1 1 1 -8  6  31 o 18.88633 4.368778  55.98380       22.59381 22.67276      -27.2  56.20306       37.77808 55.86170       28.19129 18.48944 6.202910 18.56070 5.219394 -0.7125473E-01 8.106674 0.03 
1 1 1 -8  6  32 o 14.30006 1.791231  29.57351       6.999929 14.27820      177.8  26.26094       10.59029 32.14357       9.328176 13.11279 2.960976 14.75148 2.341479 -1.638689      3.774904 0.02 
1 1 1 -8  6  33 o 21.53064 1.877603  67.08717       11.18175 11.53364      39.2   70.30966       12.96287 57.71807       22.10315 21.93283 2.142714 18.64835 4.326222 3.284487       4.827776 0.02 
1 1 1 -8  6  34 o 20.73375 3.638535  69.73483       20.30894 12.19898      -69.7  69.73483       20.30894 0.000000       0.000000 20.73375 3.638535 ?        ?        ?              ?        0.03 
1 1 1 -8  6  35 o 14.12554 2.753424  31.42509       10.47588 6.970128      -170.4 52.88964       12.54654 -17.98795      19.03636 18.59912 2.475908 7.104303 3.396906 11.49482       4.203462 0.01 
1 1 1 -8  6  36 o 12.82968 2.709786  26.31972       9.408179 12.33607      -164.0 15.48210       13.49264 36.57527       13.12531 9.892860 3.669797 14.79983 3.262265 -4.906969      4.910172 0.02 
1 1 1 -8  6  37 o 10.36911 3.303904  18.30627       10.78147 15.56065      9.9    7.763286       18.41034 23.80926       13.30084 9.092755 3.936869 11.55875 3.668139 -2.466000      5.380908 0.02 
1 1 1 -8  7  1  o 418.6495 5.081998  24502.74       594.4233 161.6695      -75.1  25112.82       1057.444 24220.90       718.7296 423.4899 8.937240 416.1584 6.181531 7.331512       10.86672 0.69 
1 1 1 -8  7  2  o 268.1700 2.914052  10048.84       218.3324 25.93821      -169.5 10203.52       313.6727 9903.474       304.0877 270.1891 4.155259 266.1891 4.088818 4.000000       5.829632 0.11 
1 1 1 -8  7  3  o 263.8072 3.310310  9725.368       243.9867 103.7656      -7.2   9817.114       301.8428 9552.420       414.4231 265.0247 4.076465 261.3623 5.675317 3.662323       6.987617 0.40 
1 1 1 -8  7  4  o 254.4815 2.776643  9048.996       197.4182 207.5493      55.9   9103.858       281.0284 8995.547       277.3901 255.2199 3.941167 253.6980 3.913480 1.521896       5.554109 0.63 
1 1 1 -8  7  5  f 421.4098 4.423414  24823.19       520.8026 77.44942      126.4  24739.99       734.0658 24907.51       739.0111 420.5743 6.247142 421.9941 6.268069 -1.419739      8.849603 0.45 
1 1 1 -8  7  6  o 164.8879 2.743620  3798.918       126.3932 119.7664      -133.0 3798.918       126.3932 0.000000       0.000000 164.8879 2.743620 ?        ?        ?              ?        0.27 
1 1 1 -8  7  7  o 331.6295 3.530516  15369.27       327.1163 99.18113      -34.8  14832.27       445.9781 15994.60       481.2584 325.7267 4.900601 338.2388 5.092652 -12.51215      7.067603 0.40 
1 1 1 -8  7  8  o 142.8002 1.561523  2848.864       62.30000 184.7558      153.5  2696.091       94.54859 2966.091       82.82233 138.9110 2.436170 145.7047 2.034524 -6.793762      3.173990 0.33 
1 1 1 -8  7  9  o 243.6938 2.388073  8297.577       162.5934 169.9224      -144.7 8422.155       261.1571 8218.725       207.7739 245.4808 3.807795 242.5183 3.066447 2.962463       4.889008 0.50 
1 1 1 -8  7  10 o 246.2016 2.413649  8469.400       166.0259 93.37166      -21.6  8329.236       258.7961 8567.433       216.4342 244.1187 3.794424 247.6050 3.128640 -3.486282      4.917931 0.31 
1 1 1 -8  7  11 o 350.7427 3.727153  17194.66       365.2386 143.7578      11.2   16102.76       684.9722 17628.44       431.7350 339.1701 7.228440 355.1044 4.351614 -15.93436      8.437232 0.60 
1 1 1 -8  7  12 o 121.8820 1.409210  2075.381       47.98728 145.7286      -106.1 1934.042       58.43670 2368.053       84.09032 117.6555 1.777717 130.1829 2.311965 -12.52740      2.916412 0.29 
1 1 1 -8  7  13 o 144.4161 1.443235  2913.800       58.23223 100.4109      51.6   3116.343       86.23479 2744.024       78.95192 149.3424 2.066752 140.1383 2.016485 9.204117       2.887503 0.25 
1 1 1 -8  7  14 o 72.01096 1.851463  725.0468       37.21894 62.45592      32.9   0.000000       0.000000 725.0468       37.21894 ?        ?        72.01096 1.851463 ?              ?        0.09 
1 1 1 -8  7  15 o 223.2748 2.035069  6966.740       126.9491 157.1693      -126.6 6687.098       171.7129 7303.837       188.5294 218.7092 2.810122 228.5635 2.952306 -9.854355      4.075891 0.62 
1 1 1 -8  7  16 o 115.5483 1.382846  1865.585       44.64247 156.3692      41.9   1908.425       57.63869 1801.356       70.57584 116.8584 1.765402 113.5195 2.225229 3.338852       2.840473 0.43 
1 1 1 -8  7  17 o 120.0654 1.800447  2014.977       60.39613 27.18231      -134.9 2014.977       60.39613 0.000000       0.000000 120.0654 1.800447 ?        ?        ?              ?        0.09 
1 1 1 -8  7  18 o 138.9061 1.985692  2697.995       77.06265 75.13661      94.6   2697.995       77.06265 0.000000       0.000000 138.9061 1.985692 ?        ?        ?              ?        0.35 
1 1 1 -8  7  19 o 62.36690 1.131471  543.5667       19.71552 48.39062      72.7   546.4260       24.18147 537.8972       34.04997 62.52487 1.384265 61.98600 1.968627 0.5388718      2.406591 0.11 
1 1 1 -8  7  20 o 105.0187 1.344084  1541.620       39.43700 91.25042      -150.6 1465.400       47.93735 1701.231       69.36932 102.3724 1.676025 110.2609 2.251827 -7.888535      2.807095 0.34 
1 1 1 -8  7  21 o 123.1052 1.930384  2120.078       66.39432 65.80119      44.9   2106.421       109.5486 2128.008       83.47181 122.5139 3.203195 123.2847 2.423371 -0.7707291     4.016614 0.31 
1 1 1 -8  7  22 o 15.34364 1.768350  33.36818       7.442174 47.09167      -54.6  45.37344       13.38950 28.00125       8.952436 17.78083 2.786757 13.94680 2.383029 3.834033       3.666721 0.03 
1 1 1 -8  7  23 o 80.76567 1.461841  912.2406       32.98661 108.0067      -172.7 975.8123       45.18470 839.6968       48.26801 83.49799 1.936888 77.39931 2.234427 6.098671       2.957060 0.31 
1 1 1 -8  7  24 o 71.19151 1.189445  708.6274       23.65829 42.36400      46.3   675.4420       29.81925 765.0035       38.86601 69.48422 1.536030 73.89651 1.884037 -4.412292      2.430840 0.11 
1 1 1 -8  7  25 o 54.39154 1.126878  413.6723       17.12454 86.89156      21.1   412.5915       23.12836 414.9839       25.47719 54.27757 1.526670 54.42059 1.677631 -0.1430283     2.268296 0.18 
1 1 1 -8  7  26 o 70.13602 1.344857  688.3737       26.35288 23.80732      -141.0 702.4639       31.14235 652.8388       49.45610 70.82729 1.573765 68.08923 2.604547 2.738068       3.043091 0.07 
1 1 1 -8  7  27 o 47.77547 1.297367  319.8104       17.30121 56.02043      -110.3 314.9659       21.52068 328.6628       29.09143 47.37109 1.628463 48.30564 2.161013 -0.9345512     2.705895 0.13 
1 1 1 -8  7  28 o 25.14574 1.407386  88.94323       9.848089 15.69731      114.5  89.93729       14.04058 87.98061       13.81672 25.19671 2.011165 24.92112 2.001197 0.2755890      2.837177 0.02 
1 1 1 -8  7  29 o 22.59873 1.581164  72.15027       9.920262 14.52019      4.5    71.76727       16.31614 72.37489       12.49506 22.31004 2.670616 22.55821 2.003357 -0.2481728     3.338508 0.02 
1 1 1 -8  7  30 o 23.00608 1.444496  74.76085       9.237875 2.262480      -110.8 66.89098       13.58384 81.53223       12.60020 21.57241 2.288664 23.93648 1.899680 -2.364073      2.974352 0.00 
1 1 1 -8  7  31 o 35.85381 1.612281  182.1964       16.10921 10.95239      -177.4 192.0626       18.73320 154.1918       31.56103 36.73799 1.830865 32.07730 3.582726 4.660694       4.023431 0.03 
1 1 1 -8  7  32 o 21.92299 1.856544  69.15385       11.26463 17.12228      25.1   64.62401       23.50052 70.50510       12.83526 19.98263 4.334313 22.04574 2.109567 -2.063103      4.820429 0.03 
1 1 1 -8  7  33 o 28.56948 1.782240  117.5620       14.15504 9.914283      -93.5  150.4071       17.97089 63.87810       22.97507 32.20119 2.007486 19.58920 4.314675 12.61199       4.758826 0.03 
1 1 1 -8  7  34 o 17.57554 2.210016  46.11141       10.61276 6.398812      126.0  45.96152       12.67853 46.46228       19.39812 17.27671 2.716157 16.36967 4.215886 0.9070435      5.015097 0.01 
1 1 1 -8  7  35 o 25.53389 2.179287  97.57654       15.39838 7.458134      152.8  17.10638       19.29031 238.9060       25.56454 10.73723 4.278654 39.87179 2.304710 -29.13456      4.859893 0.02 
1 1 1 -8  7  36 o 12.83595 3.024791  27.22559       10.66859 8.460366      -50.5  22.94873       16.65699 30.20039       13.89196 11.36882 4.099417 13.09884 3.656881 -1.730020      5.493450 0.01 
1 1 1 -8  8  1  o 308.9896 3.315773  13341.42       286.2460 161.4953      -64.2  13461.77       408.6401 13225.48       401.0914 310.3314 4.713076 307.5976 4.667126 2.733795       6.632884 0.53 
1 1 1 -8  8  2  o 181.3751 2.426313  4596.316       122.9519 226.8525      26.6   4694.092       218.2550 4550.862       148.8118 183.2618 4.262668 180.4687 2.951375 2.793030       5.184684 0.47 
1 1 1 -8  8  3  o 263.8681 3.316995  9729.601       244.5359 243.1548      -163.8 10072.14       309.9359 9164.746       398.0026 268.4488 4.132373 256.0191 5.564200 12.42972       6.930861 0.64 
1 1 1 -8  8  4  o 230.2222 2.546270  7405.575       163.7806 65.09107      19.9   7494.038       234.4828 7321.304       228.8611 231.5703 3.624243 228.8871 3.578820 2.683243       5.093436 0.19 
1 1 1 -8  8  5  o 91.44331 1.564975  1168.198       39.98252 103.1292      86.0   1180.403       49.41766 1145.068       68.03133 91.91801 1.924291 90.48691 2.693992 1.431107       3.310663 0.12 
1 1 1 -8  8  6  o 86.89696 1.319433  1054.904       32.03337 120.1528      -109.8 1001.505       44.46235 1112.537       46.19116 84.66671 1.879615 89.23685 1.852695 -4.570137      2.639210 0.14 
1 1 1 -8  8  7  o 285.4152 3.551534  11384.31       283.2069 97.99015      33.5   11727.83       357.4665 10805.20       464.1352 289.6580 4.417118 277.9603 5.976555 11.69772       7.431699 0.34 
1 1 1 -8  8  8  o 119.4961 2.185460  1995.062       72.96379 112.8594      -39.1  0.000000       0.000000 1995.062       72.96379 ?        ?        119.4961 2.185460 ?              ?        0.18 
1 1 1 -8  8  9  f 67.56795 1.226811  637.8011       23.15950 56.62055      123.1  672.2773       34.07936 608.2162       31.56942 69.34582 1.760401 65.95831 1.714568 3.387505       2.457388 0.05 
1 1 1 -8  8  10 o 114.2281 1.788801  1822.971       57.08813 178.2420      -137.5 2602.948       130.5708 1638.631       63.47678 136.4294 3.428240 108.2963 2.097927 28.13311       4.019219 0.30 
1 1 1 -8  8  11 o 143.4606 1.567091  2875.357       62.81131 109.2967      0.7    2781.201       96.37041 2944.894       82.81895 141.0816 2.444908 145.1797 2.041800 -4.098053      3.185360 0.24 
1 1 1 -8  8  12 o 174.3772 1.814649  4248.453       88.40831 42.61886      -89.5  3942.613       130.4026 4508.601       120.2679 167.9651 2.778795 179.6259 2.396459 -11.66084      3.669430 0.13 
1 1 1 -8  8  13 o 225.8574 2.054193  7127.888       129.6243 93.42257      -93.6  6578.485       168.8263 7916.901       202.3189 216.9553 2.785216 237.9935 3.042709 -21.03821      4.124986 0.36 
1 1 1 -8  8  14 o 171.4731 1.795363  4108.531       86.01200 7.967597      -58.3  4240.519       138.4556 4025.583       109.7606 174.1711 2.845271 169.7186 2.314761 4.452576       3.667927 0.03 
1 1 1 -8  8  15 o 122.2656 1.605706  2088.878       54.85056 105.4446      109.0  2273.323       80.93661 1932.218       74.59205 127.5312 2.271526 117.5747 2.270742 9.956467       3.211869 0.30 
1 1 1 -8  8  16 o 273.8781 2.658665  10489.62       203.4378 78.11163      -117.2 10490.60       261.8940 10488.13       323.0432 273.7945 3.423655 273.6357 4.225491 0.1588745      5.438399 0.51 
1 1 1 -8  8  17 o 73.15753 1.148548  747.8558       23.47573 45.85154      115.8  772.3796       29.61045 706.3557       38.51911 74.34184 1.425610 71.05415 1.942153 3.287689       2.409216 0.11 
1 1 1 -8  8  18 o 151.2549 1.653094  3198.296       69.85828 18.50790      85.8   3222.383       89.45901 3160.653       111.8342 151.7884 2.109477 150.2741 2.663665 1.514297       3.397794 0.10 
1 1 1 -8  8  19 o 93.02934 1.580504  1209.919       41.07962 55.55484      -5.9   1209.919       41.07962 0.000000       0.000000 93.02934 1.580504 ?        ?        ?              ?        0.19 
1 1 1 -8  8  20 o 92.46337 1.690323  1195.535       43.66669 84.92436      -145.5 1151.179       69.21608 1224.860       56.27987 90.61621 2.737086 93.56091 2.153019 -2.944695      3.482403 0.29 
1 1 1 -8  8  21 o 110.5651 1.393708  1709.059       43.05272 24.08877      4.0    1733.344       54.30431 1667.967       70.63894 111.3230 1.745977 109.1525 2.316326 2.170525       2.900655 0.10 
1 1 1 -8  8  22 o 86.42538 1.282741  1044.226       30.97355 59.43907      60.4   1084.621       38.68259 972.0567       51.70432 88.06432 1.572189 83.29227 2.223822 4.772049       2.723447 0.19 
1 1 1 -8  8  23 o 42.98258 1.078054  258.4118       12.93603 77.52509      152.3  249.2469       17.31132 270.0005       19.46634 42.18974 1.470880 43.90471 1.589571 -1.714966      2.165692 0.13 
1 1 1 -8  8  24 o 83.69244 1.978209  981.0215       46.25611 7.151364      -87.2  981.0215       46.25611 0.000000       0.000000 83.69244 1.978209 ?        ?        ?              ?        0.02 
1 1 1 -8  8  25 o 41.40779 1.381981  240.1528       15.96563 70.79896      -80.3  236.9323       17.98543 252.1237       34.67582 41.11325 1.568648 42.23471 2.957328 -1.121460      3.347603 0.12 
1 1 1 -8  8  26 o 68.15644 1.171425  649.8647       22.30654 25.90742      100.7  622.6492       29.36914 686.9695       34.29242 66.67493 1.576586 69.99046 1.755057 -3.315521      2.359205 0.08 
1 1 1 -8  8  27 o 26.63792 1.364563  99.65694       10.12174 25.67241      -38.8  96.96747       14.16047 102.4665       14.47324 26.20166 1.948307 26.94012 1.935800 -0.7384567     2.746493 0.04 
1 1 1 -8  8  28 o 56.34871 1.552307  446.1335       24.41510 27.65499      162.1  426.2495       37.16264 461.2332       32.38472 54.84722 2.431206 57.17845 2.030424 -2.331230      3.167552 0.10 
1 1 1 -8  8  29 o 32.91057 1.285317  152.2291       11.79562 19.74957      -176.3 140.9494       16.36465 164.4268       17.01755 31.55857 1.864309 34.11000 1.791970 -2.551432      2.585885 0.05 
1 1 1 -8  8  30 o 47.51966 1.470341  318.3299       19.49751 26.19928      8.6    341.9485       22.71118 252.1374       38.02049 49.19373 1.654770 41.51815 3.304955 7.675575       3.696078 0.10 
1 1 1 -8  8  31 o 27.24313 1.353252  104.9325       10.26797 8.647941      -128.0 92.58134       14.57881 117.0900       14.46409 25.37821 2.074206 28.64832 1.816450 -3.270109      2.757140 0.02 
1 1 1 -8  8  32 o 4.190030 2.017464  -10.13482      6.982881 5.877439      -32.3  -9.597908      7.349888 -15.11183      22.37757 4.409336 2.108967 8.373158 3.904127 -3.963821      4.437336 0.00 
1 1 1 -8  8  33 o 31.30629 1.969176  142.3432       17.13647 6.968756      48.5   184.9434       24.49278 101.4928       23.98445 35.30115 2.499516 25.41645 3.467928 9.884703       4.274822 0.02 
1 1 1 -8  8  34 o 17.27975 1.785457  43.68737       8.495809 19.79330      -139.4 36.90680       12.09371 50.29402       11.93759 15.29935 2.936023 18.23854 2.400948 -2.939189      3.792728 0.03 
1 1 1 -8  8  35 o 12.67764 3.547773  27.46551       13.05864 5.832622      47.9   53.45306       19.15626 4.905221       17.84844 17.39995 4.021167 8.883143 3.861018 8.516809       5.574697 0.01 
1 1 1 -8  8  36 o 18.64438 2.805627  55.66144       14.16214 10.84600      75.1   13.92245       18.26664 118.5554       22.42292 9.924837 4.086427 27.04883 3.018491 -17.12399      5.080371 0.02 
1 1 1 -8  9  1  o 404.9500 4.265358  22919.71       482.5782 75.69193      84.3   23365.15       696.0856 22507.49       669.6208 408.7555 6.095203 401.1917 5.974013 7.563751       8.534656 0.35 
1 1 1 -8  9  3  o 598.9362 7.194604  50188.12       1203.922 280.5360      150.6  51998.93       1530.250 47246.47       1950.385 609.3865 8.987910 580.3292 12.02916 29.05731       15.01610 0.87 
1 1 1 -8  9  4  o 502.3385 10.51451  35368.02       1475.694 253.5500      -107.9 35368.02       1475.694 0.000000       0.000000 502.3385 10.51451 ?        ?        ?              ?        0.83 
1 1 1 -8  9  5  o 226.5833 2.516161  7173.335       159.2858 40.55956      -128.3 7532.057       235.9336 6872.884       215.9226 232.1550 3.637483 221.7675 3.484893 10.38745       5.037436 0.12 
1 1 1 -8  9  6  o 212.6190 2.382437  6316.313       141.5254 139.5856      90.1   6502.527       206.0170 6149.906       194.7520 215.7098 3.418395 209.7817 3.322796 5.928177       4.767221 0.38 
1 1 1 -8  9  7  o 186.4829 1.915291  4858.611       99.78946 154.2964      -93.5  4619.617       151.3793 5042.277       132.7047 181.8227 2.979939 189.9668 2.500333 -8.144012      3.889949 0.37 
1 1 1 -8  9  8  o 356.9037 3.779969  17803.41       376.9208 202.4172      74.4   17959.01       761.6338 17752.94       433.7615 358.1828 7.610805 356.3678 4.356540 1.815002       8.769481 0.71 
1 1 1 -8  9  9  o 185.3692 2.459817  4801.270       127.3947 139.1061      112.5  4855.318       158.2455 4701.730       214.7530 186.3983 3.038636 183.3973 4.191173 3.001022       5.176798 0.37 
1 1 1 -8  9  10 o 242.4394 2.666109  8213.287       180.5892 155.1144      -152.2 8470.674       263.7252 7986.045       247.8014 246.1695 3.834481 239.0285 3.710592 7.140991       5.335891 0.51 
1 1 1 -8  9  11 o 291.4475 3.625405  11873.38       295.2077 101.7129      53.3   0.000000       0.000000 11873.38       295.2077 ?        ?        291.4475 3.625405 ?              ?        0.46 
1 1 1 -8  9  12 o 438.7457 3.760608  26912.63       460.9797 181.7020      -156.3 26756.35       648.7119 27072.04       655.1837 437.2952 5.309656 439.8645 5.331303 -2.569336      7.524310 0.80 
1 1 1 -8  9  13 o 381.4406 3.289649  20341.36       350.5801 185.6088      -134.7 21180.77       516.0825 19622.08       477.7264 389.0641 4.747743 374.4982 4.565819 14.56586       6.586938 0.80 
1 1 1 -8  9  14 o 180.8669 1.707338  4571.136       86.27588 56.38407      -89.1  4648.861       123.1174 4496.140       120.9369 182.3718 2.416300 179.3513 2.413477 3.020477       3.415169 0.23 
1 1 1 -8  9  15 o 159.7949 1.912034  3568.748       85.36294 97.33117      59.7   3358.379       113.2164 3845.893       129.9488 154.9812 2.614685 165.8377 2.804646 -10.85652      3.834399 0.38 
1 1 1 -8  9  16 o 200.4798 2.279313  5619.892       127.6690 51.85811      -64.9  5555.154       177.4053 5689.435       183.8707 199.2330 3.187092 201.6175 3.264174 -2.384583      4.562059 0.29 
1 1 1 -8  9  17 o 151.3908 1.650125  3203.791       69.79543 36.11337      -175.0 3304.164       91.21588 3062.019       108.4064 153.7109 2.124002 147.9293 2.622949 5.781601       3.375092 0.19 
1 1 1 -8  9  18 o 111.5999 1.372017  1740.797       42.77937 62.41723      -64.8  1716.632       53.39365 1784.118       71.49112 110.8050 1.724724 112.9264 2.265927 -2.121391      2.847648 0.26 
1 1 1 -8  9  19 o 160.6725 2.261430  3612.386       101.5162 39.51468      32.6   3659.023       173.6717 3588.182       125.1166 161.4489 3.850198 160.0619 2.797796 1.387009       4.759379 0.24 
1 1 1 -8  9  20 o 123.8079 1.855543  2144.068       64.18453 55.63048      83.2   2144.068       64.18453 0.000000       0.000000 123.8079 1.855543 ?        ?        ?              ?        0.27 
1 1 1 -8  9  21 f 40.72764 1.204507  232.0633       13.69090 62.09343      -75.9  218.7337       15.61485 276.3766       28.47056 39.52795 1.416202 44.36998 2.304555 -4.842030      2.704921 0.10 
1 1 1 -8  9  22 o 73.71992 1.229677  759.7567       25.32717 36.08645      135.4  762.9752       30.66756 752.8524       44.91651 73.86323 1.486073 73.29175 2.195989 0.5714798      2.651562 0.10 
1 1 1 -8  9  23 o 28.70763 1.442127  115.5562       11.52972 49.36616      65.2   109.5118       12.69250 144.0847       27.57462 27.92953 1.633702 31.87296 3.137155 -3.943426      3.537050 0.05 
1 1 1 -8  9  24 o 42.89474 1.324693  257.6014       15.85658 1.111787      130.7  252.9659       17.89399 274.5511       34.21656 42.49257 1.509642 44.12259 2.789935 -1.630020      3.172185 0.00 
1 1 1 -8  9  25 o 133.3042 1.825319  2489.677       67.98194 71.37971      -83.9  2642.794       95.51284 2332.464       96.78169 137.1686 2.492276 128.8060 2.689343 8.362610       3.666607 0.38 
1 1 1 -8  9  26 o 26.45803 1.730024  98.54755       12.71838 33.52321      59.1   103.8827       13.83722 69.50158       32.28636 27.15511 1.834607 21.53140 5.382153 5.623709       5.686243 0.04 
1 1 1 -8  9  27 o 31.86292 1.477414  142.6455       13.11641 45.08723      158.1  124.2464       21.38822 153.7360       16.60545 29.54212 2.618417 33.03531 1.805995 -3.493191      3.180837 0.08 
1 1 1 -8  9  28 o 24.21122 1.310318  82.44829       8.830453 34.71801      92.0   88.74631       12.67355 76.50580       12.31065 25.04433 1.823748 23.22770 1.913952 1.816633       2.643723 0.06 
1 1 1 -8  9  29 o 43.13604 1.255485  261.4029       15.11473 21.61580      -52.5  257.3209       19.56618 267.4435       23.80184 42.71219 1.642683 43.45613 1.965506 -0.7439423     2.561566 0.07 
1 1 1 -8  9  30 o 7.745979 2.246779  8.742501       5.145344 18.70842      138.9  4.979630       8.843457 10.66820       6.326392 7.434291 2.917447 8.541435 2.495317 -1.107144      3.839023 0.01 
1 1 1 -8  9  31 o 23.62561 1.827498  79.92690       11.96916 6.729873      97.2   90.00961       13.38761 39.76656       26.71857 25.04589 1.928008 15.67612 5.215714 9.369769       5.560656 0.01 
1 1 1 -8  9  32 o 20.74907 1.483028  61.44175       8.540548 18.91839      -69.1  60.06082       12.27418 62.73784       11.89124 20.25860 2.204054 20.76091 2.077973 -0.5023022     3.029162 0.04 
1 1 1 -8  9  33 o 18.88807 1.595593  51.43227       8.341480 12.27410      140.4  43.43421       11.83815 59.31910       11.75555 16.92506 2.585357 20.06190 2.129799 -3.136847      3.349644 0.02 
1 1 1 -8  9  34 o 17.15023 4.022846  50.73287       18.94076 17.54201      70.7   0.000000       0.000000 50.73287       18.94076 ?        ?        17.15023 4.022846 ?              ?        0.03 
1 1 1 -8  9  35 f 20.23480 2.063148  61.33732       11.50080 14.41697      -104.5 83.30511       14.63208 25.82875       18.60284 23.45523 2.260808 11.98794 4.330976 11.46729       4.885550 0.03 
1 1 1 -8  9  36 o 8.494156 3.288385  10.14537       11.11381 7.393601      78.9   12.80746       16.64345 8.003101       14.93033 9.568049 3.915776 8.655432 3.639192 0.9126177      5.345748 0.01 
1 1 1 -8  10 1  o 144.5278 1.784126  2918.272       72.04230 93.52094      177.2  2976.245       103.5963 2863.980       100.2524 145.9490 2.540576 143.1702 2.506289 2.778717       3.568755 0.17 
1 1 1 -8  10 2  o 271.6449 3.405976  10311.92       258.4961 123.0492      -171.9 10593.91       325.3704 9829.329       425.6431 275.3073 4.230088 265.1248 5.746249 10.18256       7.135336 0.40 
1 1 1 -8  10 3  f 233.9371 2.587275  7646.632       169.1035 128.7088      9.5    7722.796       241.6151 7573.500       236.7558 235.0741 3.678819 232.7918 3.640174 2.282257       5.175382 0.37 
1 1 1 -8  10 4  o 440.7252 4.623036  27152.78       569.2538 96.31194      -49.6  27973.26       830.6049 26426.05       781.7111 447.1706 6.648296 434.6474 6.437220 12.52319       9.254062 0.50 
1 1 1 -8  10 5  o 223.8087 2.889832  6999.308       180.7009 17.27496      -144.5 8542.178       377.6812 6541.276       205.7826 247.1603 5.469352 216.3503 3.404398 30.81003       6.442340 0.05 
1 1 1 -8  10 6  o 520.6099 4.856011  37893.09       706.3223 171.1706      138.9  38721.79       1143.020 37381.17       898.3751 525.9360 7.778751 516.9462 6.220160 8.989807       9.959887 0.77 
1 1 1 -8  10 7  o 398.4645 4.197457  22194.17       467.2903 93.88496      -153.0 23852.40       1007.626 21739.82       527.4370 412.6405 8.740108 394.3268 4.787441 18.31378       9.965395 0.49 
1 1 1 -8  10 8  o 336.8561 3.204856  15857.81       301.6225 6.964955      111.8  15989.04       481.7631 15773.22       386.8153 338.1434 5.099432 335.9124 4.121609 2.230927       6.556818 0.04 
1 1 1 -8  10 9  o 162.9057 1.938910  3707.856       88.24795 132.7003      165.7  3655.333       124.1430 3761.507       125.4705 161.7347 2.747313 164.0670 2.737220 -2.332275      3.878157 0.32 
1 1 1 -8  10 10 o 222.6762 2.872527  6929.465       178.7100 58.61394      125.0  7049.649       223.5159 6716.485       297.5461 224.5751 3.562345 219.1470 4.859683 5.428101       6.025514 0.22 
1 1 1 -8  10 11 o 347.4955 3.303165  16878.88       320.6936 101.3074      98.1   17008.40       417.7238 16692.98       500.4664 348.7534 4.287064 345.4225 5.185772 3.330902       6.728384 0.55 
1 1 1 -8  10 12 o 423.6748 3.985425  25103.07       471.7567 204.1940      -94.2  26177.54       778.1002 24478.53       593.2245 432.2614 6.442854 418.2272 5.076869 14.03412       8.202741 0.84 
1 1 1 -8  10 13 o 49.59459 1.143279  343.6380       15.84154 58.07118      33.9   277.8640       19.58096 468.2518       26.95193 44.56622 1.575073 57.86472 1.668857 -13.29849      2.294763 0.07 
1 1 1 -8  10 14 o 459.8161 3.939128  29591.11       506.0520 32.24499      -116.8 30908.85       747.7644 28477.61       687.3747 469.4632 5.701019 450.6946 5.458840 18.76855       7.893069 0.36 
1 1 1 -8  10 15 o 196.3962 1.828055  5391.136       100.3075 75.67932      32.4   5349.749       139.8827 5434.943       143.9156 195.5904 2.559797 197.1373 2.612933 -1.546860      3.657866 0.38 
1 1 1 -8  10 17 o 168.4231 2.001569  3966.961       94.18528 33.22604      -128.8 4136.050       136.0649 3811.407       130.5052 171.8810 2.833396 164.9979 2.830991 6.883087       4.005327 0.21 
1 1 1 -8  10 18 o 148.7787 1.637238  3094.748       68.05554 51.85748      -31.7  3047.418       85.44924 3176.850       112.5420 147.5995 2.072108 150.6344 2.674112 -3.034897      3.382973 0.29 
1 1 1 -8  10 19 o 87.47703 1.540922  1069.883       37.66044 51.48204      -133.7 1069.883       37.66044 0.000000       0.000000 87.47703 1.540922 ?        ?        ?              ?        0.17 
1 1 1 -8  10 20 o 100.6592 1.688450  1417.051       47.48458 45.22799      46.5   1430.526       57.04494 1386.648       85.68660 101.1117 2.019318 99.39248 3.089415 1.719261       3.690817 0.19 
1 1 1 -8  10 21 o 109.8877 1.735107  1689.171       53.27042 36.30235      -138.5 1689.171       53.27042 0.000000       0.000000 109.8877 1.735107 ?        ?        ?              ?        0.15 
1 1 1 -8  10 22 o 53.11322 1.199793  394.3817       17.80409 19.90125      44.8   379.4458       20.60048 438.4663       35.39211 52.07073 1.417350 55.90256 2.270747 -3.831833      2.676784 0.04 
1 1 1 -8  10 23 o 120.9243 1.488609  2045.601       50.29271 48.52625      34.8   2022.749       61.95998 2089.734       86.10600 120.2016 1.844974 122.0604 2.524921 -1.858833      3.127164 0.22 
1 1 1 -8  10 24 f 96.83702 1.379392  1311.881       37.31984 59.68501      123.4  1318.681       45.18073 1297.278       66.21079 97.05534 1.666184 96.11198 2.467742 0.9433594      2.977570 0.22 
1 1 1 -8  10 25 o 99.62485 1.417129  1389.209       39.44463 32.49030      -113.5 1426.620       48.15096 1312.883       68.77558 100.9127 1.707844 96.60492 2.550376 4.307800       3.069389 0.15 
1 1 1 -8  10 26 o 94.37707 1.537638  1248.181       40.54444 11.78455      -30.3  1159.964       71.16328 1290.579       49.33456 90.60529 2.814613 95.90137 1.841262 -5.296082      3.363375 0.05 
1 1 1 -8  10 27 o 12.49112 1.775814  22.35753       6.023000 18.67262      -169.0 18.02888       9.416305 25.35482       7.835525 11.07894 2.978241 13.24084 2.194904 -2.161901      3.699665 0.01 
1 1 1 -8  10 28 o 42.95513 1.409406  259.3292       16.89171 31.46826      93.4   262.6166       18.79764 245.5395       38.49942 43.19744 1.560085 41.20884 3.373396 1.988605       3.716674 0.09 
1 1 1 -8  10 29 o 17.24611 1.496008  42.16874       7.137118 18.66571      -110.5 43.64502       10.72785 40.99648       9.559672 17.38856 2.261743 16.88943 2.069062 0.4991379      3.065371 0.02 
1 1 1 -8  10 30 o 23.97207 1.839261  81.99037       12.22446 21.00063      23.0   79.69511       12.60842 117.9634       49.91523 23.60778 1.928376 25.92175 6.806509 -2.313974      7.074405 0.04 
1 1 1 -8  10 31 o 21.89723 1.859878  68.92592       11.27093 21.99793      119.0  78.35881       12.50824 28.19808       25.99078 23.33028 1.936387 13.77626 5.096476 9.554019       5.451941 0.04 
1 1 1 -8  10 32 o 19.02229 2.018034  52.77153       10.56169 22.80415      -119.1 73.32287       12.05854 -14.93517      21.88722 22.48742 1.938202 8.205688 3.837556 14.28173       4.299240 0.04 
1 1 1 -8  10 33 o 19.18182 2.402641  55.24853       12.59457 10.64817      27.9   74.23082       15.97690 24.09074       20.46923 22.12171 2.636863 12.21932 4.522412 9.902389       5.235003 0.02 
1 1 1 -8  10 34 o 21.91535 2.174889  71.82223       13.14119 17.79404      154.8  109.0746       17.95812 28.87831       19.28122 26.84325 2.420475 12.72547 4.427310 14.11778       5.045768 0.04 
1 1 1 -8  10 35 o 10.29292 3.307979  17.62881       10.79060 12.78618      -16.9  -8.363343      16.84196 35.72799       14.05404 7.256898 3.384762 14.42036 3.519670 -7.163458      4.883103 0.01 
1 1 1 -8  10 36 o 6.585049 3.073244  -7.389407      13.91823 9.346903      123.7  -3.696077      16.20190 -17.79095      27.18978 7.452525 3.420413 8.294096 3.990337 -0.8415713     5.255665 0.01 
1 1 1 -8  11 1  o 390.1082 4.754173  21275.66       518.1684 266.2432      -155.4 21201.23       632.8503 21427.06       902.5748 389.3513 5.817663 391.1925 8.258133 -1.841187      10.10158 0.80 
1 1 1 -8  11 2  o 375.6594 3.978062  19724.36       417.5194 45.29597      -133.5 19709.55       590.1937 19739.20       590.7298 375.4174 5.626902 375.6996 5.627782 -0.2821655     7.958263 0.24 
1 1 1 -8  11 3  o 475.6870 4.974870  31636.90       661.1711 93.82047      36.7   31882.77       942.9109 31399.07       927.3573 477.3244 7.070437 473.6970 7.007057 3.627350       9.954392 0.54 
1 1 1 -8  11 4  o 220.0453 2.836962  6765.947       174.4120 126.4503      -116.3 6792.523       214.8408 6714.576       298.6977 220.4610 3.487981 219.1473 4.878484 1.313660       5.997134 0.38 
1 1 1 -8  11 5  o 78.74364 1.314000  866.2419       28.90825 40.53486      65.5   774.7025       39.38744 973.1305       42.56171 74.44025 1.895363 83.45812 1.825323 -9.017876      2.631388 0.05 
1 1 1 -8  11 6  o 676.2718 8.099354  64049.29       1530.321 101.7505      -46.3  0.000000       0.000000 64049.29       1530.321 ?        ?        676.2718 8.099354 ?              ?        0.71 
1 1 1 -8  11 7  f 120.0453 2.207534  2013.527       74.03948 71.22941      111.7  0.000000       0.000000 2013.527       74.03948 ?        ?        120.0453 2.207534 ?              ?        0.13 
1 1 1 -8  11 8  o 323.5500 3.092402  14630.12       279.5428 81.09458      -82.6  15152.70       459.1870 14322.41       352.3615 329.1658 4.993029 320.0871 3.940120 9.078674       6.360415 0.41 
1 1 1 -8  11 9  o 64.46457 1.296945  580.5759       23.35896 72.50066      40.7   464.7708       32.66972 701.7025       33.41190 57.63884 2.031885 70.86889 1.687465 -13.23005      2.641230 0.08 
1 1 1 -8  11 10 o 185.1338 2.496594  4789.678       129.1352 113.4008      0.8    6229.507       286.2489 4421.772       144.6960 211.0306 4.854981 177.8701 2.911672 33.16043       5.661155 0.36 
1 1 1 -8  11 11 o 203.2424 4.563400  5778.813       259.1276 50.00144      -92.4  0.000000       0.000000 5778.813       259.1276 ?        ?        203.2424 4.563400 ?              ?        0.20 
1 1 1 -8  11 12 o 53.24884 1.380368  396.4296       20.51868 72.15616      101.5  301.3538       30.70778 473.1196       27.57927 46.37350 2.378047 58.16402 1.698960 -11.79053      2.922597 0.09 
1 1 1 -8  11 13 o 329.6976 2.869374  15199.22       264.3101 66.59552      -9.6   15555.01       382.0702 14872.68       366.0275 333.3704 4.102091 325.9893 4.018829 7.381104       5.742660 0.49 
1 1 1 -8  11 14 o 200.4051 2.034201  5613.943       113.8973 89.88805      157.3  5751.989       149.3956 5422.339       176.0062 202.8113 2.636543 196.8654 3.199984 5.945892       4.146234 0.46 
1 1 1 -8  11 15 o 73.90492 1.056009  763.1735       21.80478 58.08217      -36.2  869.7234       30.96533 658.3770       30.70948 78.88883 1.404913 68.63362 1.601492 10.25521       2.130389 0.13 
1 1 1 -8  11 16 o 155.3241 2.183075  3374.326       94.73673 20.29407      166.1  3391.663       162.1969 3365.349       116.7150 155.5409 3.732391 155.0681 2.693974 0.4728088      4.603069 0.12 
1 1 1 -8  11 17 o 123.5729 1.446642  2134.519       49.94537 109.7888      69.4   2156.371       63.69912 2099.643       80.47183 124.1800 1.835992 122.4961 2.351315 1.683914       2.983211 0.47 
1 1 1 -8  11 18 f 10.67148 2.659451  16.57517       7.900402 17.20069      -109.7 20.57751       9.027644 3.483715       16.32720 11.88459 2.770200 9.356979 3.859105 2.527606       4.750443 0.01 
1 1 1 -8  11 19 o 59.06049 1.144926  487.5188       18.89232 40.93277      -95.7  501.4670       22.83657 457.2715       33.62912 59.89312 1.364719 57.12608 2.110656 2.767040       2.513429 0.10 
1 1 1 -8  11 20 o 78.69927 1.224320  865.7683       26.92010 27.93823      85.4   890.7355       33.05472 816.5906       46.39079 79.81403 1.482325 76.34756 2.177055 3.466469       2.633792 0.09 
1 1 1 -8  11 21 o 23.28216 1.465965  76.10255       9.487405 27.77697      -153.9 78.23033       10.42327 65.82422       22.90874 23.59646 1.590342 21.28404 3.999238 2.312412       4.303846 0.02 
1 1 1 -8  11 22 o 82.70444 1.534044  956.8180       35.44683 32.30018      1.8    956.8180       35.44683 0.000000       0.000000 82.70444 1.534044 ?        ?        ?              ?        0.11 
1 1 1 -8  11 23 o 118.5891 1.483351  1967.616       49.14726 12.95655      -106.8 1956.000       60.36843 1990.449       84.63538 118.1912 1.828159 119.0970 2.543549 -0.9058685     3.132381 0.06 
1 1 1 -8  11 24 o 20.78106 1.728099  60.89307       9.942670 15.14653      -31.5  50.02737       10.52273 151.3772       30.36586 18.78237 2.037861 32.59261 3.383883 -13.81024      3.950132 0.01 
1 1 1 -8  11 25 o 26.70547 2.243685  100.8712       16.58602 37.49856      160.4  111.6422       19.37109 71.28306       32.10596 28.06565 2.496429 21.83208 5.314328 6.233566       5.871477 0.05 
1 1 1 -8  11 26 o 76.91078 1.331614  828.5674       28.61385 40.58302      -158.7 790.0582       32.84850 949.7081       58.26105 75.06343 1.566305 82.01012 2.545812 -6.946686      2.989058 0.16 
1 1 1 -8  11 27 o 79.56801 1.357934  887.9028       30.18757 30.01482      21.0   910.4567       35.85030 832.9413       55.96435 80.51263 1.593742 76.61587 2.618307 3.896767       3.065215 0.16 
1 1 1 -8  11 28 o 16.84146 2.981554  41.72588       13.51588 37.45392      25.2   45.35451       15.08782 26.98334       30.41177 17.51630 3.200914 14.69469 5.498052 2.821607       6.361951 0.05 
1 1 1 -8  11 29 f 19.26924 1.959915  53.13291       10.40478 30.09850      -139.8 51.70210       11.10591 63.40354       29.75511 18.96386 2.133069 19.92754 5.265989 -0.9636745     5.681604 0.04 
1 1 1 -8  11 30 o 24.36554 1.345199  83.95724       9.121893 30.61454      62.8   67.87123       12.62983 101.4990       13.18894 21.69861 2.109924 26.68110 1.779446 -4.982489      2.760110 0.06 
1 1 1 -8  11 31 o 32.86040 1.670552  154.2030       15.28679 17.65820      38.4   154.2030       15.28679 0.000000       0.000000 32.86040 1.670552 ?        ?        ?              ?        0.06 
1 1 1 -8  11 32 o 15.83373 1.887105  36.59875       8.184048 22.59895      -140.5 28.58851       13.89340 40.85519       10.12766 13.29687 3.635995 16.60203 2.240558 -3.305168      4.270897 0.04 
1 1 1 -8  11 33 o 15.96350 1.770269  37.29814       7.762906 13.97718      -82.0  16.59369       11.10926 57.05505       10.85207 10.24563 3.361303 19.66640 2.002970 -9.420766      3.912831 0.02 
1 1 1 -8  11 34 o 7.463803 3.380658  -3.082618      15.17285 16.15460      16.4   -3.082618      15.17285 0.000000       0.000000 7.463803 3.380658 ?        ?        ?              ?        0.01 
1 1 1 -8  11 35 o 19.28482 2.260684  56.88660       11.94957 21.64491      155.9  35.12820       17.36780 76.44572       16.46668 13.68479 4.167928 21.96259 2.743215 -8.277802      4.989675 0.05 
1 1 1 -8  11 36 o 10.06909 3.470888  17.39234       11.83868 12.10327      -51.9  5.051334       16.43878 30.68920       17.06352 8.425993 3.683118 12.61479 4.167133 -4.188794      5.561507 0.01 
1 1 1 -8  12 1  o 247.3458 3.151214  8549.811       217.7676 54.86348      128.0  8700.184       270.8406 8274.816       366.2603 249.4866 3.885579 243.2458 5.389316 6.240784       6.643979 0.20 
1 1 1 -8  12 2  o 361.8378 3.836732  18300.20       387.8701 101.1206      -45.4  18423.43       552.3806 18180.34       544.7609 362.9493 5.447305 360.5498 5.407915 2.399445       7.675850 0.48 
1 1 1 -8  12 3  o 230.7452 3.629743  7441.667       234.0019 216.1284      -73.3  0.000000       0.000000 7441.667       234.0019 ?        ?        230.7452 3.629743 ?              ?        0.60 
1 1 1 -8  12 4  o 450.4428 4.719461  28369.36       593.9404 35.37426      -145.9 28091.98       1175.229 28464.50       688.3113 447.6411 9.396833 451.1290 5.461014 -3.487915      10.86845 0.24 
1 1 1 -8  12 5  f 270.6601 2.627343  10236.58       198.6789 276.9110      -39.0  10230.47       314.6420 10240.63       256.2207 270.5203 4.162996 270.6878 3.387933 -0.1674805     5.367366 0.75 
1 1 1 -8  12 6  o 145.6564 2.048403  2964.292       83.35966 55.29455      103.4  0.000000       0.000000 2964.292       83.35966 ?        ?        145.6564 2.048403 ?              ?        0.14 
1 1 1 -8  12 7  o 187.6365 2.195794  4919.436       115.1117 179.8780      112.4  6269.096       201.4463 4265.063       140.2684 211.7833 3.404527 174.6974 2.873840 37.08589       4.455307 0.51 
1 1 1 -8  12 8  o 267.9940 2.909500  10037.50       217.8483 115.5143      -89.5  9665.093       421.2052 10173.49       254.5364 262.8058 5.736513 269.7824 3.376956 -6.976654      6.656682 0.49 
1 1 1 -8  12 9  o 218.8216 2.450194  6691.435       149.7964 63.24342      -133.1 7043.047       318.8905 6591.881       169.6826 224.3620 5.087231 217.1757 2.796503 7.186249       5.805200 0.25 
1 1 1 -8  12 10 o 72.15430 1.159615  727.3578       23.37689 187.8041      5.2    701.1172       38.60626 742.5489       29.37424 70.80750 1.953362 72.90194 1.442171 -2.094437      2.428061 0.27 
1 1 1 -8  12 11 o 110.5029 1.503805  1706.150       46.42758 24.21516      2.4    1749.365       66.23104 1664.398       65.10059 111.8823 2.118796 109.1311 2.135136 2.751236       3.008007 0.06 
1 1 1 -8  12 12 o 67.47213 1.746415  636.6068       32.89406 169.7424      145.7  0.000000       0.000000 636.6068       32.89406 ?        ?        67.47213 1.746415 ?              ?        0.28 
1 1 1 -8  12 13 o 48.49404 1.104394  328.5754       14.96315 110.1810      -136.2 336.4182       17.36268 305.9371       29.49867 49.05162 1.267993 46.72547 2.266393 2.326145       2.596987 0.15 
1 1 1 -8  12 14 f 231.3728 2.295028  7485.790       148.3580 46.60555      104.0  7647.897       237.9773 7382.737       189.7421 233.6877 3.644927 229.6993 2.956604 3.988403       4.693293 0.31 
1 1 1 -8  12 15 o 69.54668 1.491619  676.0338       28.98313 72.23949      1.1    507.7946       42.02175 828.6841       40.02759 60.19350 2.504167 76.98773 1.860917 -16.79423      3.119914 0.18 
1 1 1 -8  12 16 o 27.80745 1.135014  108.2401       8.799532 38.72570      57.7   105.5065       10.01018 117.5353       18.45873 27.44403 1.309295 28.89257 2.305796 -1.448544      2.651593 0.04 
1 1 1 -8  12 17 o 170.0026 1.801376  4041.554       85.56003 38.88648      152.5  4280.586       114.3756 3737.829       128.9276 174.8945 2.340703 163.3649 2.824726 11.52959       3.668510 0.26 
1 1 1 -8  12 18 o 155.8171 1.693142  3395.232       73.70879 70.92648      -60.7  3421.346       94.24979 3354.107       118.2736 156.3638 2.157414 154.7392 2.735752 1.624619       3.484074 0.41 
1 1 1 -8  12 19 f 50.39313 1.303667  355.2370       18.33935 72.84381      159.1  329.7350       22.56907 404.8067       31.46554 48.52749 1.667095 53.74142 2.099673 -5.213928      2.681014 0.16 
1 1 1 -8  12 20 o 62.23420 1.171304  541.3974       20.36617 43.91093      -9.5   537.9251       24.16055 549.9221       37.85604 62.02607 1.394189 62.63671 2.166455 -0.6106453     2.576294 0.11 
1 1 1 -8  12 21 f 80.03742 1.387526  895.8091       31.02737 9.018280      47.7   978.1613       35.22758 610.9194       65.52146 83.62769 1.507724 65.80981 3.576990 17.81787       3.881764 0.03 
1 1 1 -8  12 22 o 53.20774 1.238920  395.8734       18.41743 34.22119      -91.4  410.4767       21.39433 354.0774       36.19427 54.15374 1.415245 50.17179 2.590853 3.981949       2.952192 0.07 
1 1 1 -8  12 23 o 140.0582 1.827483  2747.322       71.51097 27.36838      -40.8  2982.144       84.41177 2150.345       134.5899 145.8680 2.071248 123.2872 3.912317 22.58084       4.426770 0.16 
1 1 1 -8  12 24 o 80.08356 2.032738  900.0364       45.44482 48.44105      18.4   851.9261       57.17840 982.5510       74.88215 77.79065 2.634638 83.39257 3.220008 -5.601921      4.160501 0.18 
1 1 1 -8  12 25 o 40.30970 1.353496  227.7672       15.22162 24.39922      -131.8 221.5103       16.72948 257.8582       36.68770 39.73479 1.509702 42.59587 3.104082 -2.861073      3.451742 0.05 
1 1 1 -8  12 26 o 36.15227 1.420219  183.5196       14.31713 6.922385      -63.1  194.2769       15.71952 131.1722       34.67655 37.18523 1.516246 29.88626 4.274515 7.298973       4.535469 0.02 
1 1 1 -8  12 27 o 48.43438 1.315944  329.3209       17.79096 20.02455      52.5   302.9972       19.57512 454.2993       42.65288 46.42019 1.511353 56.46554 2.711598 -10.04535      3.104344 0.07 
1 1 1 -8  12 28 o 39.65893 1.390113  221.3291       15.37906 22.28648      7.2    215.4062       16.98322 248.3133       36.24986 39.08742 1.558273 41.40256 3.157598 -2.315140      3.521170 0.07 
1 1 1 -8  12 29 o 34.85336 1.873900  172.7356       18.18034 31.16249      136.8  168.2534       21.54490 183.8196       33.88047 34.25899 2.263600 35.21795 3.489113 -0.9589615     4.159062 0.09 
1 1 1 -8  12 30 o 20.17677 1.847826  58.46585       10.30100 38.23800      -64.7  64.88166       11.20656 23.51150       26.15755 21.24457 1.908364 13.22522 5.064360 8.019355       5.411986 0.07 
1 1 1 -8  12 31 o 4.685618 2.005828  0.1665831E-01  4.676191 7.209810      -73.7  -13.36040      9.123404 4.783064       5.445930 4.747424 2.290894 6.334871 2.334793 -1.587448      3.271002 0.00 
1 1 1 -8  12 32 o 36.52681 1.455908  190.6183       14.82810 32.23033      142.6  215.3037       17.61296 130.5407       27.47698 38.71413 1.632027 28.73007 3.494931 9.984064       3.857208 0.12 
1 1 1 -8  12 33 o 22.87533 1.808431  76.51154       11.46397 22.58296      -41.7  96.19798       13.75047 31.63537       20.76069 25.58201 1.938277 13.25326 4.594986 12.32875       4.987065 0.06 
1 1 1 -8  12 34 o 17.59873 3.496761  52.26943       16.58719 24.29180      92.0   52.26943       16.58719 0.000000       0.000000 17.59873 3.496761 ?        ?        ?              ?        0.05 
1 1 1 -8  12 35 o 17.12917 2.485529  46.04321       11.54802 12.26402      -66.8  31.39266       16.85254 59.01192       15.85575 12.86191 4.134059 18.87635 3.115038 -6.014446      5.176283 0.02 
1 1 1 -8  13 1  o 406.0679 4.279720  23054.02       485.5398 101.7835      52.7   23250.73       693.0730 22864.42       680.4159 407.6201 6.085729 404.2265 6.024748 3.393555       8.563509 0.57 
1 1 1 -8  13 2  o 84.86887 2.910457  1007.759       68.90920 98.82723      -116.8 0.000000       0.000000 1007.759       68.90920 ?        ?        84.86887 2.910457 ?              ?        0.14 
1 1 1 -8  13 3  o 205.2493 2.314599  5886.438       132.7297 30.63224      8.4    6071.000       272.7031 5829.144       151.9414 208.3616 4.684481 204.2397 2.662718 4.121918       5.388361 0.11 
1 1 1 -8  13 4  o 181.7053 1.888085  4613.076       95.85177 197.1177      85.8   5074.258       165.1844 4378.958       117.6928 190.5440 3.102865 177.0255 2.379596 13.51852       3.910275 0.53 
1 1 1 -8  13 5  o 91.00388 2.021884  1157.152       51.40757 128.1425      104.6  1157.152       51.40757 0.000000       0.000000 91.00388 2.021884 ?        ?        ?              ?        0.20 
1 1 1 -8  13 6  o 345.0136 3.283136  16638.19       316.4724 86.69847      -48.0  16100.84       484.5535 17037.92       417.9217 339.2560 5.112148 349.0620 4.285303 -9.806000      6.670673 0.48 
1 1 1 -8  13 7  o 225.4980 2.246309  7105.538       141.5217 58.48169      82.6   7432.059       234.7515 6919.115       177.3791 230.5644 3.644226 222.4997 2.853396 8.064667       4.628418 0.24 
1 1 1 -8  13 8  o 70.29081 1.714010  690.3427       33.66066 87.55512      -61.3  0.000000       0.000000 690.3427       33.66066 ?        ?        70.29081 1.714010 ?              ?        0.12 
1 1 1 -8  13 9  o 114.1325 2.163699  1820.386       68.99490 105.0407      145.3  0.000000       0.000000 1820.386       68.99490 ?        ?        114.1325 2.163699 ?              ?        0.25 
1 1 1 -8  13 10 o 353.3945 3.068899  17462.21       303.0074 189.1203      -98.3  17783.99       437.8265 17166.40       419.7773 356.4636 4.396186 350.2352 4.289912 6.228424       6.142458 0.82 
1 1 1 -8  13 11 o 42.79013 1.788889  256.3250       21.33924 18.86230      19.8   0.000000       0.000000 256.3250       21.33924 ?        ?        42.79013 1.788889 ?              ?        0.02 
1 1 1 -8  13 12 o 37.44259 1.435598  196.1928       14.99009 68.62794      119.8  0.000000       0.000000 196.1928       14.99009 ?        ?        37.44259 1.435598 ?              ?        0.07 
1 1 1 -8  13 13 o 50.59438 1.195052  357.6860       16.89274 91.67699      47.3   398.0861       22.56294 306.1543       25.48248 53.34940 1.515289 46.75688 1.954990 6.592525       2.473477 0.14 
1 1 1 -8  13 14 o 103.9405 2.030922  1510.693       58.97784 70.25193      128.1  1606.266       86.89049 1429.043       80.31194 107.0838 2.906965 101.0048 2.848794 6.078911       4.070144 0.26 
1 1 1 -8  13 15 f 20.39827 1.202292  58.35139       6.821566 61.65863      -99.7  75.51491       8.050669 14.65860       12.84499 23.21163 1.245977 10.64676 3.616901 12.56487       3.825497 0.05 
1 1 1 -8  13 16 o 42.59184 1.230869  253.7494       14.63165 55.13287      -100.6 252.0140       18.32327 256.8033       24.30678 42.42951 1.548293 42.79892 2.038610 -0.3694077     2.559910 0.09 
1 1 1 -8  13 17 o 33.40836 1.116058  156.1595       10.40262 51.23117      -97.5  142.7719       11.70766 206.3673       22.67270 31.93222 1.315105 38.34576 2.124594 -6.413536      2.498680 0.07 
1 1 1 -8  13 18 o 122.1813 1.600590  2087.534       54.63813 76.51797      51.3   2092.836       62.41051 2070.136       113.0559 122.3176 1.826241 121.4192 3.335852 0.8983994      3.803033 0.37 
1 1 1 -8  13 19 o 52.69597 1.133973  388.1375       16.69518 50.47056      -100.9 372.3860       19.41562 432.8293       32.70425 51.59194 1.348127 55.56799 2.110370 -3.976051      2.504219 0.11 
1 1 1 -8  13 20 o 16.05436 2.216678  36.77457       9.677701 48.46244      -113.4 35.72882       10.80200 41.02829       21.78585 15.76998 2.537765 16.77200 4.539374 -1.002019      5.200593 0.03 
1 1 1 -8  13 21 o 133.9698 1.561216  2510.879       58.43602 57.62718      70.7   2543.566       73.83553 2456.080       95.60030 134.7825 1.960745 132.3323 2.585725 2.450134       3.245073 0.30 
1 1 1 -8  13 22 o 79.73865 1.282736  889.2656       28.57702 57.38186      -138.6 921.1834       34.50843 819.6062       50.97985 81.13749 1.522274 76.40342 2.391167 4.734070       2.834607 0.19 
1 1 1 -8  13 23 o 70.41013 1.759136  694.3652       34.60552 57.28888      56.3   706.9783       50.01556 682.7819       47.93022 70.90369 2.528841 69.68972 2.465555 1.213974       3.531854 0.17 
1 1 1 -8  13 24 o 27.61963 1.505033  107.1442       11.56992 38.38226      -129.4 96.21211       12.37326 183.2269       32.64185 26.14731 1.703004 35.85830 3.294982 -9.710989      3.709061 0.05 
1 1 1 -8  13 25 o 26.61715 1.629133  99.73124       12.05712 26.56442      171.5  99.73124       12.05712 0.000000       0.000000 26.61715 1.629133 ?        ?        ?              ?        0.04 
1 1 1 -8  13 26 o 17.28883 1.917369  42.57956       9.105989 17.18411      34.3   46.43340       9.578969 6.420837       29.34123 18.06136 1.928049 12.24496 5.121907 5.816405       5.472779 0.02 
1 1 1 -8  13 27 o 25.15877 1.549781  89.33462       10.84071 10.28484      168.5  87.26997       11.54970 104.6195       31.42515 24.84404 1.673706 26.36696 4.422290 -1.522919      4.728418 0.02 
1 1 1 -8  13 28 f 15.14059 2.136296  33.15449       8.785961 27.21871      -25.4  34.26235       9.217751 22.15355       29.04673 15.37865 2.208626 13.76037 5.319137 1.618286       5.759448 0.03 
1 1 1 -8  13 29 o 30.19316 1.491450  129.0421       12.54244 13.35095      146.1  130.4169       13.70974 121.9849       31.06255 30.31711 1.624499 28.21728 4.056582 2.099823       4.369766 0.03 
1 1 1 -8  13 30 o 12.23836 4.808472  18.76148       24.04790 20.36085      -32.5  0.000000       0.000000 18.76148       24.04790 ?        ?        12.23836 4.808472 ?              ?        0.02 
1 1 1 -8  13 31 o 23.05826 1.663075  76.40269       10.64196 9.150354      -141.6 73.29514       11.89648 88.84953       23.80887 22.48184 1.912108 23.66318 3.724204 -1.181339      4.186388 0.02 
1 1 1 -8  13 32 o 23.69941 1.696286  81.32423       11.15748 16.19978      111.3  93.89065       12.97818 45.72471       21.84390 25.39459 1.841719 15.96423 4.628974 9.430356       4.981900 0.04 
1 1 1 -8  13 33 o 20.16142 2.679343  63.00859       14.71919 6.597536      134.7  79.11335       16.74589 8.293914       30.86619 22.59644 2.706277 10.91591 4.893519 11.68054       5.592000 0.02 
1 1 1 -8  13 34 o 9.242398 3.544056  12.62890       12.82178 16.93173      -54.1  13.80328       14.65765 8.801900       26.45992 9.631413 3.762950 10.21638 4.558831 -0.5849628     5.911237 0.02 
1 1 1 -8  13 35 o 9.035460 3.723893  10.75047       15.18897 3.849339      122.1  10.75047       15.18897 0.000000       0.000000 9.035460 3.723893 ?        ?        ?              ?        0.00 
1 1 1 -8  14 1  o 288.6734 3.125877  11647.93       252.1097 31.28460      55.3   11535.40       353.3174 11764.67       359.8461 287.1927 4.403325 290.0298 4.440823 -2.837006      6.253813 0.16 
1 1 1 -8  14 2  o 140.6909 2.035112  2765.789       79.99543 32.51148      -74.9  3097.566       149.2660 2632.100       94.75153 148.8520 3.589181 137.2405 2.471116 11.61147       4.357594 0.08 
1 1 1 -8  14 3  o 35.75695 1.666083  179.0256       16.59863 138.1917      165.0  0.000000       0.000000 179.0256       16.59863 ?        ?        35.75695 1.666083 ?              ?        0.09 
1 1 1 -8  14 4  o 325.9812 4.029952  14859.42       367.0314 134.4312      82.9   14945.34       452.1300 14693.39       628.5224 326.8388 4.951296 323.8348 6.946826 3.003998       8.530752 0.63 
1 1 1 -8  14 5  o 229.1422 2.559557  7338.018       163.8630 79.12912      143.6  8309.958       260.2151 6699.322       210.9404 243.7810 3.820514 218.9044 3.449009 24.87659       5.147038 0.33 
1 1 1 -8  14 6  o 54.69808 1.142528  417.9901       17.46022 45.17943      104.4  387.0423       30.09978 433.6849       21.43513 52.58871 2.052555 55.71434 1.377045 -3.125629      2.471686 0.05 
1 1 1 -8  14 7  o 311.4547 2.987978  13560.79       260.0059 35.76231      -122.5 13809.14       420.1024 13406.60       331.0232 314.1158 4.786903 309.6073 3.826806 4.508514       6.128531 0.24 
1 1 1 -8  14 8  o 92.98024 1.437266  1207.941       37.33694 106.6630      -117.3 1213.841       55.52850 1203.073       50.44205 93.19626 2.132586 92.78526 1.945821 0.4110031      2.886892 0.23 
1 1 1 -8  14 9  o 62.27100 1.460832  541.8179       25.41540 110.5124      98.2   1394.478       83.77088 455.3769       26.67258 99.81723 3.007269 57.06135 1.674875 42.75588       3.442220 0.17 
1 1 1 -8  14 10 o 144.7974 1.777198  2930.083       71.89642 51.59617      13.0   3189.232       155.0531 2859.102       81.14739 150.9638 3.676179 143.0238 2.030745 7.939972       4.199788 0.20 
1 1 1 -8  14 11 o 185.0831 1.906926  4788.101       98.60780 33.74328      -168.9 4902.549       158.9615 4716.514       125.7200 187.1993 3.039322 183.6600 2.450072 3.539322       3.903887 0.17 
1 1 1 -8  14 12 o 79.90807 1.165082  892.2303       26.01105 37.82588      86.1   900.0150       41.06179 887.0128       33.61580 80.24031 1.831616 79.66693 1.510270 0.5733795      2.373970 0.09 
1 1 1 -8  14 13 o 163.5774 1.949314  3741.316       89.08730 43.20659      159.3  4371.349       202.0394 3589.254       99.25759 176.5395 4.096220 160.1971 2.217676 16.34238       4.658015 0.26 
1 1 1 -8  14 14 o 107.0857 1.486929  1602.940       44.48692 87.61446      15.7   1549.396       59.84715 1669.064       66.50645 105.2530 2.035159 109.2325 2.179219 -3.979576      2.981756 0.35 
1 1 1 -8  14 15 o 145.5802 1.775685  2963.595       72.22357 127.7067      -121.9 2937.646       82.37739 3049.823       150.1641 144.9188 2.034570 147.4465 3.645196 -2.527725      4.174558 0.60 
1 1 1 -8  14 16 o 85.45397 1.209711  1020.632       28.88182 49.25256      26.5   1050.988       36.28418 968.1398       47.71406 86.70353 1.497855 83.18713 2.052955 3.516396       2.541297 0.17 
1 1 1 -8  14 17 o 91.59489 1.591209  1173.151       40.72013 58.02897      83.9   1221.636       49.38722 1070.207       71.96266 93.44939 1.891591 87.32880 2.953686 6.120590       3.507475 0.23 
1 1 1 -8  14 18 o 33.27407 1.356251  155.0459       12.58189 32.79298      -124.2 152.6344       14.84455 161.1976       23.70928 32.99674 1.615127 33.82892 2.526783 -0.8321800     2.998878 0.05 
1 1 1 -8  14 19 o 55.26749 1.150831  426.9769       17.77019 58.71608      92.4   424.4492       20.82146 433.7554       34.09697 55.09678 1.352615 55.61316 2.198792 -0.5163727     2.581522 0.13 
1 1 1 -8  14 20 o 14.34188 1.951002  29.32231       7.615112 52.16283      -34.3  30.75902       8.152089 19.48195       21.33487 14.68172 2.042621 12.84409 4.638402 1.837625       5.068242 0.03 
1 1 1 -8  14 21 f 122.3528 1.678937  2095.222       57.39302 57.54052      -167.2 2069.561       76.52789 2128.207       86.76446 121.5091 2.254240 123.1661 2.521389 -1.657021      3.382159 0.28 
1 1 1 -8  14 22 o 131.1343 2.076257  2410.453       76.06908 30.40732      94.1   2431.073       123.6343 2397.891       96.49611 131.2849 3.373442 130.6537 2.643487 0.6311798      4.285806 0.17 
1 1 1 -8  14 23 o 20.38449 1.778922  58.66764       10.02996 13.96436      -101.8 61.11515       10.69325 40.75489       28.92866 20.79853 1.859810 16.96588 5.412613 3.832647       5.723223 0.01 
1 1 1 -8  14 24 o 84.47286 1.337009  999.1208       31.55458 47.48732      -131.7 1013.281       37.50014 964.7791       58.39854 85.03076 1.578505 82.72501 2.529676 2.305756       2.981768 0.20 
1 1 1 -8  14 25 o 19.83425 1.767358  55.69528       9.691321 14.28780      102.5  61.23608       10.31161 13.75336       28.37033 20.80113 1.791752 12.95666 5.180230 7.844479       5.481346 0.02 
1 1 1 -8  14 26 o 24.40800 1.675578  84.17400       11.35704 27.55201      -66.8  84.17400       11.35704 0.000000       0.000000 24.40800 1.675578 ?        ?        ?              ?        0.05 
1 1 1 -8  14 27 o 31.13059 1.439836  136.5458       12.48916 13.45620      125.3  139.2714       13.54979 121.1523       32.20122 31.41958 1.548322 28.43009 4.178571 2.989485       4.456204 0.03 
1 1 1 -8  14 28 o 47.35864 1.351264  315.9583       17.86101 23.53904      -30.0  324.7346       20.09647 282.9622       38.96668 47.96548 1.501465 43.97678 3.193213 3.988701       3.528599 0.10 
1 1 1 -8  14 29 o 17.10767 2.670427  43.41671       12.34708 6.879997      22.0   45.26036       14.05157 37.17027       25.86429 17.34685 3.008297 15.26950 5.132556 2.077349       5.949200 0.01 
1 1 1 -8  14 30 o 21.40315 1.711832  65.80330       10.15119 27.20018      -167.6 74.42396       11.12233 22.80471       24.84006 22.75117 1.763530 12.74161 4.920630 10.00957       5.227106 0.06 
1 1 1 -8  14 31 o 24.98228 2.056256  91.26272       14.22531 8.213752      89.4   121.0496       18.05709 42.53429       23.09544 28.65561 2.274055 15.51066 4.821279 13.14494       5.330672 0.02 
1 1 1 -8  14 32 o 23.13972 1.704214  77.84609       10.94046 24.01898      26.7   99.07217       12.77647 19.50063       21.18261 26.08273 1.763633 11.37425 4.499321 14.70848       4.832628 0.06 
1 1 1 -8  14 33 o 18.28606 2.806089  52.90524       13.87904 27.38328      -146.0 68.65491       15.90199 2.547566       28.43469 20.87229 2.797267 10.04721 4.580921 10.82508       5.367452 0.06 
1 1 1 -8  14 34 o 10.08464 3.804076  16.75294       14.62272 18.31335      5.5    16.75294       14.62272 0.000000       0.000000 10.08464 3.804076 ?        ?        ?              ?        0.02 
1 1 1 -8  15 1  o 94.27617 2.046638  1242.047       53.90808 61.65160      74.8   0.000000       0.000000 1242.047       53.90808 ?        ?        94.27617 2.046638 ?              ?        0.13 
1 1 1 -8  15 2  o 236.5596 2.344259  7820.949       154.9377 75.39497      -145.7 7574.847       237.9927 8001.977       204.1173 232.7320 3.660131 239.2439 3.053712 -6.511871      4.766730 0.36 
1 1 1 -8  15 3  o 69.11433 1.731432  667.8794       33.40738 30.81969      57.7   0.000000       0.000000 667.8794       33.40738 ?        ?        69.11433 1.731432 ?              ?        0.05 
1 1 1 -8  15 4  f 198.5320 2.025418  5508.030       112.3456 82.86138      -18.9  5482.221       177.8424 5525.169       144.9244 198.0129 3.214630 198.8174 2.609015 -0.8044739     4.140145 0.35 
1 1 1 -8  15 5  o 256.6685 3.254569  9211.937       233.3871 55.72346      -10.1  9242.968       287.0196 9151.378       400.9619 257.0367 3.996738 255.5766 5.615278 1.460052       6.892406 0.32 
1 1 1 -8  15 6  o 135.3976 1.729552  2561.729       65.42673 83.34876      -134.8 3138.549       109.1222 2237.988       81.75071 149.8393 2.606614 126.5382 2.312379 23.30106       3.484470 0.26 
1 1 1 -8  15 7  o 178.4039 2.090670  4448.371       104.2079 148.6193      149.6  4446.081       148.9883 4450.564       145.8076 178.3127 2.990606 178.4064 2.925224 -0.9371948E-01 4.183379 0.57 
1 1 1 -8  15 8  o 123.7856 1.466283  2141.112       50.71059 94.20206      -56.5  1975.634       78.57809 2259.220       66.38514 118.8800 2.365821 127.1431 1.868819 -8.263069      3.014895 0.31 
1 1 1 -8  15 9  o 64.03677 1.275427  572.9861       22.81896 163.8119      -1.7   651.9784       61.20388 560.2328       24.59211 68.18863 3.221707 63.31869 1.390123 4.869942       3.508822 0.29 
1 1 1 -8  15 10 o 93.88525 1.590040  1231.878       41.70771 58.97015      -164.4 0.000000       0.000000 1231.878       41.70771 ?        ?        93.88525 1.590040 ?              ?        0.16 
1 1 1 -8  15 11 o 103.4082 1.443834  1494.449       41.71414 126.6519      134.1  1666.995       88.41209 1445.040       47.31116 109.1039 2.902998 101.6771 1.665442 7.426773       3.346804 0.39 
1 1 1 -8  15 12 o 53.00144 1.227024  392.5731       18.16986 60.90185      15.0   333.6281       36.51111 411.9768       20.94808 48.75167 2.690994 54.27515 1.382567 -5.523476      3.025383 0.12 
1 1 1 -8  15 13 o 77.49313 1.160127  839.2231       25.11767 59.59924      -140.8 894.2498       40.45938 804.7162       32.03950 79.97084 1.810826 75.87286 1.511431 4.097977       2.358711 0.18 
1 1 1 -8  15 14 o 28.00206 1.002366  109.7124       7.829357 60.25353      9.4    95.93523       9.809013 133.8983       12.99652 26.16374 1.346411 30.91174 1.509413 -4.747997      2.022659 0.07 
1 1 1 -8  15 15 o 72.10668 1.052450  726.6104       21.20254 52.72071      -139.1 740.1855       28.57434 709.9794       31.62741 72.76602 1.405519 71.25893 1.588596 1.507095       2.121113 0.16 
1 1 1 -8  15 16 o 45.75535 1.238542  292.8481       15.81845 40.09199      7.3    277.7050       19.29820 323.8568       27.61530 44.53830 1.553237 48.06500 2.061201 -3.526707      2.580910 0.08 
1 1 1 -8  15 17 o 166.8645 2.261984  3898.242       105.4543 42.37531      -17.0  3898.242       105.4543 0.000000       0.000000 166.8645 2.261984 ?        ?        ?              ?        0.29 
1 1 1 -8  15 18 o 168.7027 1.802447  3982.049       84.95624 12.40318      -9.1   4087.337       110.0313 3826.624       133.6863 170.8332 2.305330 165.1725 2.896933 5.660690       3.702265 0.09 
1 1 1 -8  15 19 o 83.18465 1.620177  968.0421       37.65447 75.59072      94.4   984.3365       43.72170 921.2489       74.09170 83.86208 1.866039 80.90255 3.284736 2.959534       3.777776 0.25 
1 1 1 -8  15 20 o 30.49673 1.300035  130.2993       11.05151 54.24001      -161.7 125.5732       12.13065 153.3728       26.80337 29.92635 1.455203 32.91426 2.945818 -2.987907      3.285644 0.07 
1 1 1 -8  15 21 o 80.24000 1.272459  900.5385       28.52630 22.17669      47.9   917.5818       34.47522 863.5340       50.79932 80.97391 1.523881 78.42699 2.320917 2.546913       2.776485 0.08 
1 1 1 -8  15 22 o 87.10239 1.316746  1061.515       32.04371 49.52300      -175.0 1087.206       38.75280 1005.977       56.97812 88.12033 1.574041 84.60227 2.413010 3.518059       2.881011 0.20 
1 1 1 -8  15 23 o 46.90857 1.768482  308.9355       23.13583 62.56543      -46.1  285.1212       29.25782 348.6762       37.79562 44.97599 2.336372 49.67159 2.734015 -4.695599      3.596313 0.15 
1 1 1 -8  15 24 o 68.75436 1.287622  662.0820       24.73429 21.60673      90.3   666.9291       28.81278 648.5034       48.22440 68.97436 1.495157 67.74165 2.552571 1.232712       2.958228 0.08 
1 1 1 -8  15 25 o 13.08836 2.356279  24.93274       8.299518 53.41801      46.5   22.28190       8.710889 51.02672       27.33011 12.31287 2.613126 18.31457 5.135099 -6.001698      5.761742 0.05 
1 1 1 -8  15 26 o 25.91397 1.538694  94.75790       11.09015 10.92950      -166.9 89.25960       11.86782 132.6351       31.14907 25.11986 1.701030 30.00292 3.801141 -4.883068      4.164393 0.02 
1 1 1 -8  15 27 o 13.81613 2.379446  27.93872       8.853477 19.30724      -110.7 27.93872       8.853477 0.000000       0.000000 13.81613 2.379446 ?        ?        ?              ?        0.02 
1 1 1 -8  15 28 o 47.60628 1.836590  322.3042       24.38214 19.88679      -80.1  326.9441       31.80006 315.6855       37.98038 47.65435 2.396129 46.47861 2.939858 1.175743       3.792651 0.08 
1 1 1 -8  15 29 o 9.350700 2.791440  13.07123       7.846774 17.47345      70.3   18.78539       8.357353 -29.45388      22.79898 11.11571 2.714821 7.540560 3.634418 3.575150       4.536436 0.02 
1 1 1 -8  15 30 o 25.15622 1.579545  90.60734       11.04564 14.02062      -144.1 95.70749       12.31169 69.56523       25.00752 25.80060 1.717741 20.33536 4.518857 5.465242       4.834325 0.04 
1 1 1 -8  15 31 o 36.29382 1.388577  188.1340       14.05438 14.83860      -12.6  202.1807       16.56459 152.0348       26.55474 37.50306 1.584465 31.31169 3.075084 6.191374       3.459287 0.06 
1 1 1 -8  15 32 o 14.21458 3.248501  33.19071       12.61853 15.56534      116.7  30.91488       14.13713 42.10933       27.98593 13.45569 3.662971 14.47241 5.299651 -1.016724      6.442333 0.03 
1 1 1 -8  15 33 o 7.373360 3.153401  3.208161       11.53749 4.116836      -89.0  -3.366592      12.72684 33.53468       27.33332 6.771759 3.078640 12.87820 5.105654 -6.106444      5.962024 0.00 
1 1 1 -8  16 1  f 113.2092 1.558734  1790.886       49.30203 44.27602      64.0   1777.567       102.2817 1794.917       56.27065 112.6872 3.252124 113.3318 1.777131 -0.6445999     3.706009 0.13 
1 1 1 -8  16 2  o 96.72311 1.442442  1307.211       38.97979 87.32143      -167.5 1426.370       86.24218 1276.619       43.69796 100.9466 3.061396 95.58132 1.636354 5.365242       3.471282 0.21 
1 1 1 -8  16 3  o 87.13374 1.977953  1061.090       48.15187 45.14773      -146.4 0.000000       0.000000 1061.090       48.15187 ?        ?        87.13374 1.977953 ?              ?        0.10 
1 1 1 -8  16 4  o 145.7118 1.615071  2966.928       65.75020 64.87313      -21.9  2946.909       104.5665 2980.019       84.55785 145.1839 2.577884 146.0180 2.072702 -0.8340454     3.307806 0.25 
1 1 1 -8  16 5  o 184.6950 2.150785  4768.123       110.9846 145.0314      149.4  4487.811       150.2219 5105.009       164.6852 179.1336 3.001548 191.0486 3.085318 -11.91502      4.304471 0.59 
1 1 1 -8  16 6  o 226.5268 2.938343  7176.952       185.9657 94.14914      -120.5 7556.931       239.4980 6599.992       295.1179 232.3660 3.689084 217.0043 4.867615 15.36162       6.107620 0.52 
1 1 1 -8  16 7  o 54.11396 1.320609  409.1817       19.96615 81.62553      42.3   373.4762       31.19840 433.9495       25.98417 51.64198 2.167130 55.69811 1.671665 -4.056133      2.736954 0.12 
1 1 1 -8  16 8  o 287.0339 2.781032  11524.82       223.0232 31.17658      -63.1  11655.42       358.7159 11442.53       284.7464 288.3513 4.452644 285.8831 3.564994 2.468170       5.703966 0.26 
1 1 1 -8  16 9  o 16.61417 1.858785  39.06848       8.480463 74.59877      161.4  0.000000       0.000000 39.06848       8.480463 ?        ?        16.61417 1.858785 ?              ?        0.04 
1 1 1 -8  16 10 o 114.4559 1.531610  1831.030       48.97758 40.35654      113.4  2282.115       112.9510 1726.575       54.35329 127.6645 3.166715 111.1340 1.750525 16.53050       3.618345 0.17 
1 1 1 -8  16 11 o 84.31182 1.184775  993.3954       27.90842 27.80292      -90.6  1032.709       44.98628 968.7980       35.58365 85.93957 1.873597 83.25095 1.529856 2.688622       2.418848 0.09 
1 1 1 -8  16 12 o 115.9401 1.384360  1878.878       44.84288 14.66370      52.2   1923.976       71.76064 1849.985       57.43870 117.2724 2.190179 115.0230 1.787347 2.249374       2.826923 0.07 
1 1 1 -8  16 13 o 27.28042 1.808959  104.5306       13.70979 47.60787      68.8   152.7203       23.81287 80.63777       16.76752 32.92512 2.609990 23.86512 2.554435 9.059996       3.652011 0.05 
1 1 1 -8  16 14 o 102.4854 1.183641  1467.989       33.89167 104.7299      -73.3  1520.257       48.05251 1416.250       47.80853 104.2693 1.649486 100.6363 1.700356 3.633003       2.368969 0.41 
1 1 1 -8  16 15 o 82.92284 1.100907  961.0291       25.50561 81.27327      142.8  1000.284       35.19447 917.6078       37.01514 84.58268 1.489300 81.00452 1.635533 3.578156       2.212008 0.29 
1 1 1 -8  16 16 o 177.3739 1.859487  4401.604       92.14960 67.48209      -10.7  4424.482       117.9987 4365.841       147.5316 177.7500 2.376057 176.4418 2.992766 1.308228       3.821295 0.46 
1 1 1 -8  16 17 o 31.76834 1.175374  141.2702       10.41434 28.59073      -80.7  126.0901       11.56545 206.3428       23.94553 29.99788 1.383670 38.32126 2.246376 -8.323387      2.638324 0.04 
1 1 1 -8  16 18 o 6.479423 2.507005  3.726309       6.456943 56.15483      4.3    3.726309       6.456943 0.000000       0.000000 6.479423 2.507005 ?        ?        ?              ?        0.01 
1 1 1 -8  16 19 f 84.49204 1.859450  999.4262       43.89460 20.67379      145.1  999.4262       43.89460 0.000000       0.000000 84.49204 1.859450 ?        ?        ?              ?        0.08 
1 1 1 -8  16 20 o 41.94008 1.227895  246.2037       14.37254 23.77465      -168.8 256.2263       16.28307 210.8541       30.58009 42.77625 1.364201 38.63130 2.853414 4.144955       3.162754 0.04 
1 1 1 -8  16 21 o 66.65199 1.455500  621.7217       27.10416 65.12650      90.1   692.0342       35.26095 520.1803       42.37402 70.26371 1.797666 60.80865 2.499483 9.455055       3.078801 0.20 
1 1 1 -8  16 22 o 77.79811 1.286663  847.0171       27.96693 33.57912      -158.2 866.6450       33.23735 799.4249       51.75560 78.66768 1.512235 75.36346 2.461323 3.304222       2.888766 0.13 
1 1 1 -8  16 23 o 10.98590 2.533097  17.68691       7.615993 14.93225      -60.6  15.87548       7.941906 38.40851       26.86117 10.41432 2.705442 16.36665 5.214965 -5.952329      5.874971 0.01 
1 1 1 -8  16 24 o 33.41707 1.676697  157.2394       15.60429 19.35731      58.7   176.0472       18.25686 106.2526       30.05979 35.33356 1.855895 26.85429 4.139289 8.479265       4.536305 0.04 
1 1 1 -8  16 25 o 58.27081 1.464540  477.2257       23.82422 15.48694      159.0  477.2257       23.82422 0.000000       0.000000 58.27081 1.464540 ?        ?        ?              ?        0.07 
1 1 1 -8  16 26 o 36.32876 1.401764  185.8246       14.20105 37.66218      178.0  196.1380       15.64332 137.5036       33.86063 37.30284 1.504069 30.32115 4.102167 6.981684       4.369210 0.11 
1 1 1 -8  16 27 o 7.019040 2.858852  3.096028       8.819588 34.32113      -19.6  0.2406247      9.303520 28.42086       27.70683 6.633614 2.834228 14.32183 5.268398 -7.688213      5.982379 0.02 
1 1 1 -8  16 28 o 30.95127 1.624350  136.2276       13.99736 4.510026      -132.2 136.2276       13.99736 0.000000       0.000000 30.95127 1.624350 ?        ?        ?              ?        0.01 
1 1 1 -8  16 29 o 20.56154 1.727772  60.81429       9.833789 20.61663      153.7  58.22368       10.74883 74.11589       24.35636 20.03928 1.944257 21.34702 4.233362 -1.307741      4.658486 0.05 
1 1 1 -8  16 30 o 25.25735 1.573183  91.56860       11.04628 17.79638      59.5   101.3502       12.60747 59.24724       22.91747 26.51297 1.711134 18.58148 4.469295 7.931494       4.785664 0.05 
1 1 1 -8  16 31 o 22.66967 2.336020  77.25312       14.58401 2.469458      27.7   80.32114       16.53354 66.49645       30.95819 22.90891 2.630847 18.05356 5.577024 4.855352       6.166405 0.01 
1 1 1 -8  16 32 f 6.300291 2.828404  -2.233412      10.35202 10.82016      -6.5   -3.943814      11.45576 5.381591       24.17184 6.399601 2.913888 9.784851 4.362360 -3.385251      5.246039 0.01 
1 1 1 -8  17 1  o 70.90344 1.907135  703.2152       37.74549 42.51143      -166.7 703.2152       37.74549 0.000000       0.000000 70.90344 1.907135 ?        ?        ?              ?        0.08 
1 1 1 -8  17 2  o 32.80458 1.456917  150.6796       13.31972 47.47805      107.1  0.000000       0.000000 150.6796       13.31972 ?        ?        32.80458 1.456917 ?              ?        0.04 
1 1 1 -8  17 3  o 116.1383 1.570449  1884.987       50.95774 48.97305      -158.5 2016.664       109.6129 1848.682       57.55534 120.0006 3.272451 115.0075 1.791219 4.993111       3.730603 0.16 
1 1 1 -8  17 4  o 109.3917 1.524242  1672.327       46.58533 72.83546      -17.9  1759.395       70.15778 1603.664       62.30272 112.1776 2.238509 107.1041 2.082045 5.073486       3.057096 0.23 
1 1 1 -8  17 5  f 142.6705 1.598987  2844.779       63.73680 17.23250      107.8  3138.545       110.5623 2698.560       78.00249 149.7967 2.641765 138.9372 2.009459 10.85950       3.319163 0.07 
1 1 1 -8  17 6  o 131.0126 2.343103  2400.309       85.76604 40.44531      -116.9 0.000000       0.000000 2400.309       85.76604 ?        ?        131.0126 2.343103 ?              ?        0.16 
1 1 1 -8  17 7  o 130.3990 1.913962  2377.210       69.72981 77.67245      18.3   0.000000       0.000000 2377.210       69.72981 ?        ?        130.3990 1.913962 ?              ?        0.35 
1 1 1 -8  17 8  o 83.94096 1.917166  985.1606       44.96190 41.47382      127.4  952.9503       65.04508 1014.634       62.22039 82.46700 2.827263 85.11516 2.619583 -2.648155      3.854300 0.13 
1 1 1 -8  17 9  o 114.7113 1.768434  1839.723       56.67689 57.08811      -173.6 0.000000       0.000000 1839.723       56.67689 ?        ?        114.7113 1.768434 ?              ?        0.25 
1 1 1 -8  17 10 o 44.56859 1.049255  277.5736       13.06534 15.79831      165.1  297.4631       21.29846 265.5731       16.54384 46.09701 1.656423 43.56853 1.360772 2.528484       2.143697 0.03 
1 1 1 -8  17 11 o 141.9879 1.570057  2818.510       62.28415 27.60386      -176.9 2923.781       101.1895 2754.300       79.02862 144.5288 2.505938 140.3261 2.015743 4.202713       3.216045 0.16 
1 1 1 -8  17 12 o 232.4202 2.305978  7559.709       149.7407 72.81885      -4.4   7808.267       243.7065 7408.962       189.7924 235.8793 3.697996 229.9596 2.954041 5.919754       4.733026 0.58 
1 1 1 -8  17 13 o 139.7629 1.560496  2731.216       60.93480 82.45209      -162.3 2859.350       99.12401 2653.381       77.25633 142.9052 2.482675 137.7163 2.007880 5.188904       3.193002 0.44 
1 1 1 -8  17 14 o 140.8904 1.758693  2776.404       69.22807 40.31401      -40.6  2718.835       94.37015 2843.481       101.8655 139.3444 2.424009 142.4836 2.558888 -3.139191      3.524731 0.25 
1 1 1 -8  17 15 o 81.88443 1.336502  937.3993       30.57608 78.29619      103.6  1020.305       43.09631 853.3696       43.38737 85.40105 1.806201 78.06557 1.990891 7.335487       2.688123 0.27 
1 1 1 -8  17 16 o 96.91409 1.286309  1313.115       34.82917 48.91973      161.4  1305.915       43.24198 1326.413       58.76690 96.62671 1.601761 97.33250 2.161046 -0.7057953     2.689936 0.20 
1 1 1 -8  17 17 o 46.90245 1.317088  307.8390       17.24212 56.54670      -76.2  301.7235       21.29604 319.4761       29.37696 46.41121 1.644949 47.70789 2.209975 -1.296684      2.754968 0.11 
1 1 1 -8  17 18 o 73.74599 1.645070  761.0048       33.89484 32.53666      -77.0  768.4713       52.21938 755.5687       44.55652 73.97942 2.530169 73.40414 2.174999 0.5752869      3.336522 0.11 
1 1 1 -8  17 19 o 66.60737 1.414245  620.6620       26.31830 54.47632      93.9   620.6620       26.31830 0.000000       0.000000 66.60737 1.414245 ?        ?        ?              ?        0.16 
1 1 1 -8  17 20 o 71.75645 1.370831  720.4193       27.48247 9.126991      59.0   766.4465       29.93741 473.8015       69.29769 74.00649 1.447883 57.63153 4.335544 16.37496       4.570920 0.03 
1 1 1 -8  17 21 o 21.69522 1.561336  66.25579       9.400630 21.48897      -15.8  63.32618       9.983016 89.18973       27.93157 21.19218 1.700325 24.72106 4.193783 -3.528881      4.525364 0.02 
1 1 1 -8  17 22 o 20.89556 1.607595  61.55895       9.313060 59.81332      139.1  55.57613       9.831079 113.8839       29.07384 19.82408 1.794408 28.04576 3.808770 -8.221676      4.210300 0.07 
1 1 1 -8  17 23 o 30.91169 1.381181  134.1970       11.89834 19.04053      131.8  145.3154       13.04288 79.05719       29.04589 32.16003 1.455369 22.96763 4.685344 9.192394       4.906175 0.04 
1 1 1 -8  17 24 o 14.25863 2.088936  29.28027       8.074967 8.568027      18.6   32.76381       8.488319 -3.896650      26.19565 15.10349 2.065630 10.57326 4.634839 4.530226       5.074304 0.01 
1 1 1 -8  17 25 o 14.48879 2.695804  30.86914       10.51116 50.64230      -81.0  33.34592       11.41048 16.98874       27.01228 15.04289 2.818490 12.94793 5.093514 2.094958       5.821321 0.06 
1 1 1 -8  17 26 o 27.22003 2.193638  106.0764       16.54144 18.50507      61.6   131.7134       19.95782 49.82100       29.56389 30.28882 2.377455 17.71690 5.445911 12.57192       5.942243 0.04 
1 1 1 -8  17 27 o 33.41413 1.427845  157.8943       13.29902 29.39740      84.8   173.0268       14.69705 89.51289       31.24232 34.95706 1.508369 23.56256 4.905495 11.39450       5.132159 0.09 
1 1 1 -8  17 28 o 18.01706 1.866298  46.89918       9.258660 22.29985      -163.3 50.07732       10.08486 29.85208       23.35654 18.58865 1.971871 13.79518 4.867311 4.793468       5.251571 0.04 
1 1 1 -8  17 29 o 22.88047 1.803368  75.64011       11.43504 19.20453      -40.1  79.43300       11.93169 32.90448       40.05091 23.43588 1.836928 14.61426 6.037418 8.821612       6.310683 0.05 
1 1 1 -8  17 30 f 19.90136 1.789210  57.71064       9.842350 8.740175      2.0    61.80843       11.16559 43.43081       20.84342 20.51176 1.972650 15.61762 4.519724 4.894137       4.931456 0.02 
1 1 1 -8  17 31 o 31.12309 4.299316  170.4807       36.38714 6.234406      -173.6 0.000000       0.000000 170.4807       36.38714 ?        ?        31.12309 4.299316 ?              ?        0.02 
1 1 1 -8  18 1  o 224.3069 2.244873  7036.513       140.6842 94.24002      -59.8  7260.026       229.7961 6902.517       177.9253 227.6371 3.613173 222.0817 2.867570 5.555389       4.612806 0.60 
1 1 1 -8  18 2  o 207.9082 2.354212  6045.924       136.7502 47.41244      161.1  6403.908       205.1136 5759.477       183.4780 213.8257 3.433396 202.8112 3.238033 11.01443       4.719434 0.34 
1 1 1 -8  18 3  o 62.42416 1.166693  544.5280       20.34793 77.40089      -5.2   620.5880       36.17971 509.3390       24.60877 66.59473 1.946618 60.36821 1.459052 6.226524       2.432726 0.18 
1 1 1 -8  18 4  f 29.52320 1.395992  122.0882       11.48220 65.97076      -14.3  205.8678       30.86721 108.6334       12.36989 38.24096 2.910940 27.83231 1.597475 10.40865       3.320466 0.07 
1 1 1 -8  18 5  o 193.6539 2.000492  5243.939       108.2366 90.68240      47.5   5275.656       174.3386 5224.047       138.0680 194.0888 3.215009 193.2265 2.557500 0.8623352      4.108173 0.56 
1 1 1 -8  18 6  o 117.9973 1.436476  1946.065       47.35667 15.16666      -111.4 2055.479       80.99347 1889.228       58.37483 121.2116 2.391635 116.2439 1.797400 4.967789       2.991749 0.07 
1 1 1 -8  18 7  f 153.2912 1.884061  3285.790       80.69061 103.0640      -1.5   3160.587       165.4937 3324.837       92.42054 150.0421 3.951260 154.1770 2.145548 -4.134903      4.496202 0.54 
1 1 1 -8  18 8  o 38.56466 1.256865  208.0762       13.52410 63.63209      174.1  224.3921       32.02327 204.5345       14.91991 39.92584 2.890354 38.22763 1.399302 1.698215       3.211260 0.10 
1 1 1 -8  18 9  o 84.14856 1.891270  990.2806       44.46426 47.94517      -33.6  1105.919       69.50556 910.1725       57.85051 88.82288 2.804325 80.59430 2.572460 8.228584       3.805495 0.17 
1 1 1 -8  18 10 o 91.09972 1.226815  1159.927       31.22532 57.76947      62.1   1161.468       49.42792 1158.904       40.28113 91.12613 1.941416 91.04445 1.583570 0.8168030E-01  2.505352 0.22 
1 1 1 -8  18 11 o 44.52248 1.387806  277.3692       17.24203 36.60818      89.5   0.000000       0.000000 277.3692       17.24203 ?        ?        44.52248 1.387806 ?              ?        0.07 
1 1 1 -8  18 12 o 136.3884 1.536077  2600.947       58.53307 61.61659      -30.7  2855.578       98.94012 2463.843       72.60087 142.8044 2.479820 132.7073 1.958106 10.09709       3.159697 0.35 
1 1 1 -8  18 13 o 88.21044 1.388348  1087.848       34.21598 44.36166      -162.4 1160.897       48.47583 1015.321       48.30205 91.09189 1.904736 85.18053 2.029619 5.911362       2.783410 0.18 
1 1 1 -8  18 14 o 38.75436 1.162021  210.1243       12.56767 64.41841      -113.7 224.0117       17.03500 193.5379       18.61690 39.99456 1.527317 37.15091 1.798953 2.843651       2.359858 0.11 
1 1 1 -8  18 15 o 100.3192 1.458466  1407.367       40.87815 30.55919      64.6   1383.820       54.78604 1436.940       61.39822 99.43302 1.972098 101.3030 2.169315 -1.869995      2.931740 0.13 
1 1 1 -8  18 16 o 61.63591 1.290315  531.1891       22.21982 35.66192      -174.8 589.5394       29.60144 455.8770       33.62973 64.89452 1.633953 57.01640 2.114784 7.878113       2.672473 0.10 
1 1 1 -8  18 17 o 67.27731 1.625325  633.3392       30.55059 28.97356      -123.4 780.8845       50.41706 547.7277       38.40440 74.58990 2.422496 62.48351 2.203358 12.10638       3.274641 0.09 
1 1 1 -8  18 18 o 13.17133 2.181415  24.95969       7.746729 30.86609      -150.8 26.93822       8.298466 11.54742       21.60616 13.68454 2.248510 11.65067 4.563707 2.033870       5.087555 0.02 
1 1 1 -8  18 19 o 29.55820 1.362778  122.4976       11.22390 17.32340      -2.9   117.4025       12.30293 147.7810       27.40648 28.92171 1.527979 32.25469 3.078535 -3.332983      3.436873 0.02 
1 1 1 -8  18 20 o 56.89890 1.225987  452.9434       19.48949 31.91517      -164.8 469.8968       22.42676 400.6399       39.39161 57.94186 1.385362 53.30051 2.653563 4.641350       2.993430 0.09 
1 1 1 -8  18 21 o 67.40795 1.437336  636.3947       27.06951 61.06871      23.1   636.3947       27.06951 0.000000       0.000000 67.40795 1.437336 ?        ?        ?              ?        0.22 
1 1 1 -8  18 22 o 14.79094 2.018015  31.32361       8.122061 17.22721      43.5   27.29413       8.476991 76.44220       28.36582 13.73928 2.288826 22.61085 4.645706 -8.871567      5.178929 0.02 
1 1 1 -8  18 23 o 40.44408 1.271696  229.5467       14.35189 24.72850      -86.0  230.2442       15.89642 226.4714       33.37788 40.48486 1.407528 39.75333 3.027988 0.7315254      3.339139 0.07 
1 1 1 -8  18 24 o 26.53707 1.422501  99.21661       10.50815 5.246939      -77.9  102.2488       11.30332 79.91200       28.52065 26.92660 1.508529 22.88324 4.620344 4.043364       4.860374 0.01 
1 1 1 -8  18 25 o 20.91794 2.329963  63.03909       13.38606 7.433579      171.7  62.90618       15.39519 63.45094       27.10060 20.78474 2.716036 20.10070 4.876138 0.6840382      5.581539 0.01 
1 1 1 -8  18 26 o 5.335567 2.326907  -1.034252      6.528941 14.22496      81.5   -1.464160      6.745636 5.336516       25.96755 5.346105 2.347472 11.16775 4.752103 -5.821643      5.300293 0.01 
1 1 1 -8  18 27 o 7.014432 2.644589  5.496033       7.065137 11.30315      -89.1  5.501644       7.410333 5.439978       23.42119 7.107925 2.701900 10.56490 4.504907 -3.456974      5.253042 0.01 
1 1 1 -8  18 28 o 25.45620 1.547647  92.61228       10.95518 11.73758      -149.5 103.9468       12.18290 44.72558       25.04127 26.94322 1.625984 16.05102 5.025055 10.89220       5.281572 0.03 
1 1 1 -8  18 29 o 28.37122 1.474031  115.2112       11.64404 13.29908      11.8   133.7519       13.58385 63.84317       22.61028 30.51065 1.599114 19.38229 4.288957 11.12836       4.577370 0.04 
1 1 1 -8  18 30 o 15.42362 3.036447  38.06113       12.61869 10.55398      -108.2 48.86229       14.05464 -6.842527      28.65665 17.56993 2.968776 9.599451 4.456263 7.970480       5.354616 0.02 
1 1 1 -8  18 31 o 10.01361 4.492989  6.038535       26.08321 5.083632      -165.7 0.000000       0.000000 6.038535       26.08321 ?        ?        10.01361 4.492989 ?              ?        0.01 
1 1 1 -8  19 1  o 117.5933 1.582020  1933.055       51.97629 28.04792      39.7   1808.888       71.97594 2068.368       75.13708 113.7129 2.265515 121.5996 2.211625 -7.886688      3.166045 0.13 
1 1 1 -8  19 2  o 113.0048 1.400570  1784.888       44.21938 60.60107      -4.0   1872.215       73.78615 1735.948       55.23754 115.6841 2.282919 111.4264 1.774333 4.257637       2.891362 0.26 
1 1 1 -8  19 3  o 19.66773 1.584962  54.42534       8.635616 35.03487      107.6  87.16579       20.06708 46.98407       9.566769 24.77449 2.957477 18.23098 1.906358 6.543514       3.518646 0.03 
1 1 1 -8  19 4  o 47.28551 1.203303  312.6793       15.88404 29.68954      134.1  300.3344       29.44151 317.7478       18.86515 46.27646 2.284196 47.65770 1.418404 -1.381241      2.688758 0.06 
1 1 1 -8  19 5  o 79.60097 1.234774  885.5511       27.46102 7.835568      62.2   968.1860       49.39154 848.5778       33.03814 83.16808 2.127364 77.91252 1.517741 5.255554       2.613276 0.03 
1 1 1 -8  19 6  o 49.19058 1.403554  338.5008       19.26982 15.76273      -66.9  0.000000       0.000000 338.5008       19.26982 ?        ?        49.19058 1.403554 ?              ?        0.03 
1 1 1 -8  19 7  o 32.19507 1.351844  145.1364       12.13275 22.66970      -112.7 132.7637       28.53983 147.8657       13.40430 30.58617 3.396988 32.48943 1.480588 -1.903255      3.705627 0.03 
1 1 1 -8  19 8  o 109.0832 1.509885  1663.520       46.01640 15.23655      81.1   1705.762       95.64579 1650.797       52.49067 110.2802 3.107354 108.6524 1.729148 1.627831       3.556065 0.07 
1 1 1 -8  19 9  o 53.06947 1.231430  393.6455       18.25851 48.83756      91.8   416.3190       40.47783 387.8537       20.45802 54.45721 2.668551 52.65531 1.391848 1.801895       3.009719 0.11 
1 1 1 -8  19 10 o 111.0601 1.351337  1724.248       41.93074 66.66785      -178.1 1673.141       64.80332 1761.054       54.99469 109.3461 2.121207 112.2125 1.754158 -2.866364      2.752561 0.31 
1 1 1 -8  19 11 o 114.1248 1.746524  1821.702       55.68851 23.56468      -78.9  1869.568       69.97079 1738.991       91.97847 115.5760 2.166898 111.3365 2.959531 4.239449       3.668006 0.13 
1 1 1 -8  19 12 o 14.79692 1.889321  31.12955       7.632739 33.28409      -123.4 35.14102       9.035132 21.13151       14.26395 15.70504 2.112670 12.27519 3.784485 3.429859       4.334247 0.02 
1 1 1 -8  19 13 o 51.32711 1.251505  368.2940       17.94694 84.57030      129.2  369.5308       35.08249 367.8556       20.88687 51.30125 2.454786 51.26904 1.459653 0.3220749E-01  2.855969 0.19 
1 1 1 -8  19 14 o 77.07190 1.058659  830.2792       22.79622 69.74218      -35.7  904.4706       32.26953 756.3704       32.20802 80.42216 1.436171 73.53626 1.567659 6.885895       2.126062 0.23 
1 1 1 -8  19 15 f 99.24548 1.294614  1377.265       35.89730 29.61561      95.9   1423.493       45.50849 1301.130       58.40337 100.8705 1.614795 96.38013 2.168900 4.490372       2.704014 0.13 
1 1 1 -8  19 16 o 91.45183 2.066592  1171.536       52.80293 21.06666      161.6  1280.658       73.17998 1053.020       76.26476 95.47731 2.746204 86.48775 3.161476 8.989563       4.187668 0.09 
1 1 1 -8  19 17 o 41.89033 2.446405  247.0480       28.50748 39.60946      -101.2 0.000000       0.000000 247.0480       28.50748 ?        ?        41.89033 2.446405 ?              ?        0.08 
1 1 1 -8  19 18 o 10.64463 3.289797  15.92678       10.77085 20.74933      -88.3  28.30205       12.46764 -20.48319      21.38538 13.89626 3.266701 8.138652 3.801982 5.757607       5.012624 0.01 
1 1 1 -8  19 19 o 52.18189 1.742197  381.9589       25.36405 45.22799      19.4   427.7773       36.14503 337.5081       35.60151 55.13565 2.351820 48.91777 2.614396 6.217880       3.516550 0.12 
1 1 1 -8  19 20 o 60.56727 1.739093  514.7821       29.39827 22.88087      116.9  517.5341       41.16445 511.9174       41.99896 60.59782 2.436356 60.25346 2.500291 0.3443604      3.491029 0.08 
1 1 1 -8  19 21 o 20.27782 1.634980  58.05592       9.184380 26.89019      -10.2  59.13961       9.753982 49.58185       27.27564 20.45562 1.722700 18.19780 5.139736 2.257820       5.420755 0.03 
1 1 1 -8  19 22 o 18.89974 1.766792  50.65918       9.221245 19.15418      39.9   50.65918       9.221245 0.000000       0.000000 18.89974 1.766792 ?        ?        ?              ?        0.03 
1 1 1 -8  19 23 o 39.44334 1.352855  218.6660       14.88650 42.43585      -61.7  225.9917       15.47144 127.2446       54.65509 40.09386 1.383226 27.86904 7.023132 12.22482       7.158051 0.14 
1 1 1 -8  19 24 o 33.79502 1.939527  162.0982       18.23608 25.86254      122.2  180.3349       22.87563 130.3026       30.20536 35.53481 2.316769 29.64926 3.728620 5.885550       4.389764 0.08 
1 1 1 -8  19 25 o 16.06524 1.841549  37.04393       8.116495 35.52092      135.7  40.13566       8.528979 7.379557       26.41883 16.72675 1.856268 11.51269 4.840743 5.214061       5.184450 0.05 
1 1 1 -8  19 26 o 50.73641 1.424916  364.0774       20.17853 20.71965      -54.9  364.0774       20.17853 0.000000       0.000000 50.73641 1.424916 ?        ?        ?              ?        0.11 
1 1 1 -8  19 27 o 19.43995 1.661563  54.27439       8.938055 6.667511      -107.5 54.46515       9.624367 53.07810       24.10111 19.43121 1.793018 17.67654 4.770350 1.754667       5.096189 0.01 
1 1 1 -8  19 28 o 15.05184 2.600091  34.43989       10.53899 15.11476      46.4   33.73077       12.08598 36.69018       21.52999 14.68641 3.045494 14.56551 4.671810 0.1208973      5.576813 0.03 
1 1 1 -8  19 29 o 6.811353 2.907495  1.657122       9.774642 18.97778      -153.2 6.272340       10.54465 -26.52601      26.05738 7.850891 3.151571 8.046681 3.880137 -0.1957903     4.998786 0.01 
1 1 1 -8  19 30 o 7.985747 3.828713  -19.95657      24.54384 12.06684      154.7  0.000000       0.000000 -19.95657      24.54384 ?        ?        7.985747 3.828713 ?              ?        0.01 
1 1 1 -8  20 1  o 105.0440 1.821852  1543.043       53.46814 45.69068      -111.6 1611.007       66.49682 1418.731       89.93287 107.3053 2.218037 100.5631 3.204970 6.742233       3.897630 0.19 
1 1 1 -8  20 2  o 51.14417 1.198214  365.5705       17.12148 73.27502      101.5  346.8698       30.11900 374.4987       20.81108 49.74574 2.172312 51.73965 1.441065 -1.993916      2.606838 0.15 
1 1 1 -8  20 3  f 79.88493 1.245128  891.9237       27.79007 14.12031      -48.6  885.6130       46.97761 895.3210       34.46783 79.53626 2.115928 80.02625 1.541596 -0.4899902     2.617951 0.05 
1 1 1 -8  20 4  o 130.6367 1.712856  2386.340       62.51683 4.156717      12.6   2429.164       136.2212 2374.914       70.36465 131.5170 3.710962 130.3064 1.932761 1.210602       4.184113 0.02 
1 1 1 -8  20 5  o 36.03281 1.284536  181.7072       12.91100 33.83426      -32.7  188.8523       26.45211 179.4727       14.79273 36.63419 2.601340 35.79934 1.482187 0.8348503      2.993968 0.05 
1 1 1 -8  20 6  o 75.22056 1.316672  790.8989       27.67100 49.16356      -133.7 853.2629       59.98602 774.0415       31.18742 78.00053 2.756926 74.40778 1.500204 3.592743       3.138671 0.16 
1 1 1 -8  20 7  o 83.34464 1.559200  971.2441       36.30700 28.99331      -91.4  946.6482       64.54632 982.6282       43.91265 82.15089 2.816379 83.81477 1.875246 -1.663887      3.383569 0.11 
1 1 1 -8  20 8  o 156.4069 1.890067  3422.120       82.59312 55.74080      93.4   3475.690       168.3221 3405.131       94.78896 157.2878 3.830321 155.9831 2.175051 1.304718       4.404794 0.38 
1 1 1 -8  20 9  o 91.99826 1.395939  1183.272       35.88036 31.15494      51.1   1298.228       76.99608 1151.384       40.55270 96.19844 2.867972 90.73888 1.599615 5.459564       3.283906 0.13 
1 1 1 -8  20 10 o 28.90371 1.357366  117.0550       10.93066 22.43677      -122.2 120.7497       14.36892 111.9802       16.84010 29.32792 1.761728 28.20261 2.153482 1.125313       2.782296 0.03 
1 1 1 -8  20 11 o 107.8051 1.333298  1624.860       40.15849 19.37539      89.4   1738.443       65.88123 1557.705       50.65778 111.4401 2.115970 105.5253 1.718221 5.914810       2.725731 0.10 
1 1 1 -8  20 12 o 83.03024 1.485732  964.1183       34.46574 38.95552      -89.1  963.3472       42.72841 965.5544       58.31118 82.97249 1.843197 82.96898 2.518421 0.3509521E-02  3.120868 0.14 
1 1 1 -8  20 13 o 44.76911 1.486237  280.6309       18.56415 12.35145      53.6   0.000000       0.000000 280.6309       18.56415 ?        ?        44.76911 1.486237 ?              ?        0.03 
1 1 1 -8  20 14 o 47.91368 1.264292  321.2296       16.90979 33.74609      116.6  319.1142       30.04798 322.2100       20.45654 47.66906 2.262608 47.96862 1.528335 -0.2995605     2.730422 0.07 
1 1 1 -8  20 15 o 55.52525 1.888972  432.2110       29.26132 50.44930      -22.8  486.7876       37.57760 348.1420       46.63842 58.88381 2.288495 49.61910 3.384480 9.264713       4.085573 0.13 
1 1 1 -8  20 16 o 48.01924 1.636099  323.1470       21.91800 19.23459      168.0  358.0725       31.87872 291.8360       30.18412 50.47919 2.266139 45.54666 2.380241 4.932529       3.286477 0.04 
1 1 1 -8  20 17 o 18.68654 2.395994  49.81068       12.22162 7.479087      97.8   58.41833       14.71332 30.65357       21.94993 20.21588 2.670228 14.79889 4.714033 5.416988       5.417769 0.01 
1 1 1 -8  20 18 o 24.21593 2.068700  82.86723       13.86226 38.15387      6.2    60.86278       16.56788 134.2254       25.31140 20.57551 2.967762 30.71732 2.986995 -10.14181      4.210671 0.05 
1 1 1 -8  20 19 o 24.10209 4.028701  84.86983       26.17200 29.67240      150.5  0.000000       0.000000 84.86983       26.17200 ?        ?        24.10209 4.028701 ?              ?        0.04 
1 1 1 -8  20 20 o 9.926092 3.286681  13.35604       10.61284 22.77955      29.0   22.26734       11.72405 -27.08173      24.97473 12.31194 3.329078 8.512304 4.017801 3.799638       5.217805 0.01 
1 1 1 -8  20 21 o 45.31750 1.791595  289.2509       22.63914 49.75043      -92.4  300.0170       29.90017 274.7867       34.65713 46.02512 2.332848 43.89603 2.841160 2.129097       3.676190 0.17 
1 1 1 -8  20 22 o 37.69500 1.874883  200.8185       19.68356 27.84269      114.2  209.8782       25.02483 186.1194       31.87555 38.41493 2.342774 35.88302 3.213477 2.531906       3.976811 0.09 
1 1 1 -8  20 23 o 52.88813 2.406269  398.9405       35.46288 20.07391      96.5   398.9405       35.46288 0.000000       0.000000 52.88813 2.406269 ?        ?        ?              ?        0.10 
1 1 1 -8  20 24 o 17.13577 1.730526  41.93444       8.171599 10.97337      -140.6 43.60249       8.312196 -6.126382      44.61772 17.47776 1.724687 13.14319 5.888382 4.334564       6.135763 0.02 
1 1 1 -8  20 25 o 44.00979 1.361459  273.5536       16.72022 10.34904      46.1   273.5536       16.72022 0.000000       0.000000 44.00979 1.361459 ?        ?        ?              ?        0.05 
1 1 1 -8  20 26 o 23.14771 1.532563  76.42016       9.855643 7.939656      -138.9 87.83591       10.77128 17.70952       24.42718 24.81367 1.561614 12.08502 4.815078 12.72864       5.061977 0.02 
1 1 1 -8  20 27 o 36.17207 1.333656  185.9187       13.45500 6.598196      -98.3  215.7167       15.48363 94.02764       27.19041 38.91992 1.426348 23.90683 4.225338 15.01309       4.459590 0.03 
1 1 1 -8  20 28 o 10.70824 2.592214  17.84531       7.671302 13.64685      111.5  26.14484       8.341123 -27.69290      19.53825 13.10941 2.364320 6.691972 3.257953 6.417440       4.025453 0.02 
1 1 1 -8  20 29 o 10.46492 4.637658  8.355025       26.90782 13.56595      176.4  0.000000       0.000000 8.355025       26.90782 ?        ?        10.46492 4.637658 ?              ?        0.02 
1 1 1 -8  20 30 o 10.64709 4.711800  12.90780       27.68028 5.284299      -17.1  0.000000       0.000000 12.90780       27.68028 ?        ?        10.64709 4.711800 ?              ?        0.01 
1 1 1 -8  21 1  o 113.3705 1.417439  1796.793       44.89678 48.29012      12.4   1882.033       75.05795 1749.303       56.02464 115.9576 2.316789 111.8377 1.792999 4.119965       2.929566 0.23 
1 1 1 -8  21 2  o 70.11264 1.730387  687.4667       33.89616 22.53755      -169.0 717.7468       42.21227 632.4993       56.87385 71.58975 2.112771 67.10603 3.041379 4.483727       3.703213 0.07 
1 1 1 -8  21 3  o 40.40667 1.399526  228.5200       15.77570 56.94973      -48.7  221.9095       48.61497 229.2980       16.67825 39.45959 4.489410 40.47102 1.477491 -1.011436      4.726287 0.10 
1 1 1 -8  21 4  o 66.18555 1.221162  612.2866       22.58121 35.74886      -156.6 697.4860       41.81681 577.2152       26.82928 70.56806 2.123372 64.25297 1.494531 6.315094       2.596600 0.11 
1 1 1 -8  21 5  o 193.7596 2.232279  5254.800       120.8433 49.77893      -36.3  5794.090       265.5191 5113.911       135.7135 202.7859 4.686484 191.0891 2.542004 11.69679       5.331502 0.41 
1 1 1 -8  21 6  o 30.89835 1.398967  133.7472       12.04552 55.09536      -75.5  159.2897       29.11064 128.4704       13.23138 33.55551 3.141638 30.26996 1.569889 3.285551       3.512043 0.08 
1 1 1 -8  21 7  o 99.67476 1.453859  1389.128       40.48725 24.55754      58.4   1356.665       81.38901 1399.802       46.67169 98.31921 2.966290 100.0426 1.669773 -1.723427      3.403971 0.12 
1 1 1 -8  21 8  o 79.53423 1.335550  884.3677       29.67735 26.74455      -81.9  933.6621       62.45110 869.9887       33.72914 81.57121 2.744171 78.87524 1.530572 2.695969       3.142153 0.10 
1 1 1 -8  21 9  o 70.25835 1.503090  690.2982       29.50487 70.67780      112.7  686.1624       51.66068 692.3003       35.94380 69.91998 2.649320 70.31844 1.831107 -0.3984528     3.220535 0.22 
1 1 1 -8  21 10 o 98.50763 1.278364  1356.671       35.18320 45.82656      40.5   1460.745       57.68943 1295.036       44.39524 102.1538 2.021300 96.21778 1.651468 5.936066       2.610172 0.20 
1 1 1 -8  21 11 o 38.12418 1.104415  203.3431       11.75130 26.89437      172.4  247.0604       18.67138 174.6673       15.12195 41.99562 1.594229 35.30459 1.536765 6.691036       2.214320 0.05 
1 1 1 -8  21 12 o 29.16556 1.153905  119.1062       9.384115 22.60252      98.7   125.2267       13.80416 113.8476       12.79546 29.87062 1.660610 28.48065 1.614648 1.389971       2.316185 0.03 
1 1 1 -8  21 13 o 44.28475 1.238214  274.4435       15.30503 62.18747      11.8   303.6455       28.11715 262.1480       18.24480 46.50212 2.170137 43.26155 1.511799 3.240562       2.644813 0.13 
1 1 1 -8  21 14 o 14.05565 1.309462  27.87085       5.083108 47.87170      -172.4 28.43475       5.362503 22.87845       15.95588 14.19192 1.369420 12.78919 4.012245 1.402728       4.239507 0.03 
1 1 1 -8  21 15 o 45.91798 1.634026  295.5501       20.92954 54.86402      2.5    339.7392       30.39546 255.7079       28.86176 49.16796 2.218379 42.61330 2.434318 6.554661       3.293495 0.12 
1 1 1 -8  21 16 o 41.22254 1.682117  238.3773       19.33253 10.29458      18.8   257.2393       26.77148 217.8224       27.94703 42.75700 2.248973 39.29077 2.559795 3.466228       3.407408 0.02 
1 1 1 -8  21 17 o 43.34415 1.698117  263.6516       20.52427 64.47754      155.0  295.0517       28.67173 230.6515       29.39312 45.78056 2.248498 40.40402 2.617909 5.376537       3.450970 0.16 
1 1 1 -8  21 18 o 24.05857 2.130913  81.95174       14.17544 19.02318      169.5  92.56413       17.43603 61.26246       24.34521 25.52458 2.476065 20.31572 4.415485 5.208862       5.062352 0.03 
1 1 1 -8  21 19 o 56.06017 1.707679  441.4973       26.71559 32.02975      -73.8  444.7738       37.40763 438.0864       38.16690 56.11774 2.391366 55.67593 2.459699 0.4418106      3.430561 0.11 
1 1 1 -8  21 20 o 27.61882 3.617378  111.1715       27.24294 33.99176      -133.7 0.000000       0.000000 111.1715       27.24294 ?        ?        27.61882 3.617378 ?              ?        0.07 
1 1 1 -8  21 21 f 6.697932 2.833920  0.6424479      9.146170 25.66720      -130.4 -2.354685      9.948297 17.01188       23.24944 6.478450 2.847529 12.46641 4.774357 -5.987956      5.559039 0.01 
1 1 1 -8  21 22 o 11.59242 3.144731  20.02079       10.44133 33.35417      34.4   27.19441       11.55420 -11.92927      24.38409 13.48232 3.127985 9.372401 4.261136 4.109921       5.285979 0.03 
1 1 1 -8  21 23 f 23.60861 2.155675  79.94944       14.06214 30.17664      -146.0 85.30720       16.82400 67.52945       25.61523 24.28150 2.516385 20.79193 4.537312 3.489569       5.188390 0.07 
1 1 1 -8  21 24 o 16.09564 2.782861  38.60153       12.06180 14.84016      22.7   43.82808       13.73791 21.01739       25.19845 17.10203 2.983617 12.88930 4.961706 4.212723       5.789689 0.03 
1 1 1 -8  21 25 o 25.01075 2.617207  92.29677       18.01794 17.35782      71.4   92.29677       18.01794 0.000000       0.000000 25.01075 2.617207 ?        ?        ?              ?        0.05 
1 1 1 -8  21 26 o 32.46886 2.053216  153.1816       18.53031 11.13720      168.2  232.0310       25.44368 64.12254       27.04082 39.79785 2.298054 19.09430 5.007846 20.70354       5.509952 0.05 
1 1 1 -8  21 27 o 22.59767 2.263369  75.81466       14.09780 16.31706      -51.1  95.27593       18.53221 49.08336       21.71959 25.06495 2.688320 16.68601 4.539364 8.378933       5.275689 0.05 
1 1 1 -8  21 28 o 8.924666 4.186436  -11.37429      26.38127 1.577893      -125.2 0.000000       0.000000 -11.37429      26.38127 ?        ?        8.924666 4.186436 ?              ?        0.00 
1 1 1 -8  21 29 o 9.714135 4.437993  1.691821       26.86214 9.817217      126.6  0.000000       0.000000 1.691821       26.86214 ?        ?        9.714135 4.437993 ?              ?        0.01 
1 1 1 -8  22 1  o 173.3510 2.070656  4205.507       100.2871 34.16703      156.1  4535.585       219.9640 4118.890       112.6799 179.4610 4.387031 171.5117 2.351483 7.949356       4.977500 0.24 
1 1 1 -8  22 2  o 134.7504 1.582375  2539.235       59.57312 12.25403      18.3   2902.802       107.7109 2379.004       71.50555 143.9319 2.678501 130.3923 1.962804 13.53963       3.320688 0.07 
1 1 1 -8  22 3  o 88.89960 1.315893  1104.854       32.68369 86.03886      159.8  1164.498       57.62580 1076.569       39.68394 91.20104 2.261551 87.73744 1.618896 3.463600       2.781265 0.32 
1 1 1 -8  22 4  o 127.1509 2.430157  2264.392       86.33058 18.96014      -24.0  2431.073       127.5812 2123.609       117.2516 131.5238 3.474979 122.9319 3.417154 8.591904       4.873645 0.11 
1 1 1 -8  22 5  o 195.3772 2.250324  5344.776       122.8372 35.09033      -19.9  5774.993       265.0184 5227.061       138.6276 202.3118 4.688610 193.1463 2.568931 9.165497       5.346257 0.30 
1 1 1 -8  22 6  o 107.5177 1.517826  1616.637       45.59452 38.46656      111.6  1758.661       97.62011 1577.011       51.56437 111.9013 3.125497 106.1738 1.738287 5.727463       3.576363 0.18 
1 1 1 -8  22 7  o 104.7873 1.717828  1536.132       50.29201 44.11115      125.0  1640.641       92.00776 1491.602       60.05807 108.0821 3.049961 103.2221 2.082513 4.859970       3.693118 0.20 
1 1 1 -8  22 8  o 78.93996 1.345691  871.3284       29.67925 31.40154      140.4  890.5024       60.64163 865.2889       34.03397 79.64149 2.729373 78.65395 1.548750 0.9875488      3.138169 0.11 
1 1 1 -8  22 9  o 51.21879 1.480459  367.2184       21.16317 73.87353      -15.4  429.6870       38.68169 340.5315       25.28273 55.30858 2.509778 49.29287 1.839040 6.015709       3.111439 0.18 
1 1 1 -8  22 10 o 55.35841 1.439745  428.9109       22.24903 32.03965      155.3  0.000000       0.000000 428.9109       22.24903 ?        ?        55.35841 1.439745 ?              ?        0.08 
1 1 1 -8  22 11 o 96.89668 1.408979  1313.243       38.14382 34.45424      -28.2  1396.870       55.50365 1238.400       52.50793 99.87185 1.989151 94.03521 1.998589 5.836639       2.819766 0.16 
1 1 1 -8  22 12 o 30.26629 1.303859  128.3551       10.99970 39.44251      -134.1 148.0224       19.05113 118.5201       13.47214 32.43325 2.113939 29.05217 1.666762 3.381073       2.691995 0.06 
1 1 1 -8  22 13 o 37.49481 1.094822  196.7408       11.45671 44.01974      71.4   231.0867       16.64697 165.8349       15.79134 40.61179 1.469566 34.37924 1.648845 6.232552       2.208691 0.08 
1 1 1 -8  22 14 o 72.30582 1.624554  731.9990       32.81846 14.87379      -121.2 924.8774       56.01738 631.1983       40.49607 81.11749 2.474604 67.04980 2.164582 14.06768       3.287717 0.05 
1 1 1 -8  22 15 o 31.18390 2.339828  137.3089       20.23702 63.56326      178.6  137.3089       20.23702 0.000000       0.000000 31.18390 2.339828 ?        ?        ?              ?        0.11 
1 1 1 -8  22 16 o 7.335653 2.910992  4.033623       8.893137 24.85776      36.5   -3.445135      9.789641 39.34753       21.27281 6.295513 2.793235 16.34248 4.511272 -10.04697      5.306010 0.01 
1 1 1 -8  22 17 o 33.92587 1.861406  162.0152       17.57582 12.73618      -62.7  200.1387       23.36331 112.3109       26.67693 37.65975 2.230466 27.91841 3.496535 9.741339       4.147377 0.03 
1 1 1 -8  22 18 o 70.36153 1.717217  695.0471       33.75759 16.07142      -146.1 793.8706       52.25193 624.2496       44.22634 74.94949 2.498794 66.48724 2.384712 8.462250       3.454102 0.07 
1 1 1 -8  22 19 o 34.09056 1.866608  164.0508       17.71078 14.28794      107.5  184.7845       22.75916 132.2186       28.20015 36.10072 2.267930 30.21373 3.399621 5.886990       4.086678 0.04 
1 1 1 -8  22 20 o 21.07941 2.281175  63.63546       13.22088 8.973407      -97.0  71.34714       15.66144 44.51281       24.66218 22.26568 2.564370 17.07354 4.908847 5.192141       5.538300 0.02 
1 1 1 -8  22 21 o 12.94395 4.856080  20.45993       23.75776 10.11219      171.2  0.000000       0.000000 20.45993       23.75776 ?        ?        12.94395 4.856080 ?              ?        0.01 
1 1 1 -8  22 22 f 11.23258 3.182571  18.85850       10.44114 28.28409      -8.2   10.65051       11.58889 54.24772       24.06350 9.321791 3.410858 18.56601 4.649683 -9.244217      5.766585 0.03 
1 1 1 -8  22 23 o 16.95545 2.710120  42.59503       12.40625 12.35299      30.6   47.05550       14.30712 29.07491       24.90875 17.73591 2.993734 14.04722 5.019351 3.688689       5.844342 0.02 
1 1 1 -8  22 24 o 30.58187 2.025654  134.7318       17.21019 7.808279      -72.8  177.6613       22.79287 77.79520       26.24925 34.96020 2.347135 21.93201 4.436365 13.02818       5.019001 0.03 
1 1 1 -8  22 25 o 11.96131 3.232506  22.50564       11.05733 8.159987      -49.0  26.44962       12.98300 12.08937       21.09912 12.87409 3.512591 10.77253 4.408818 2.101555       5.637018 0.01 
1 1 1 -8  22 26 o 19.75330 3.248222  61.47388       17.30397 22.83602      85.2   61.47388       17.30397 0.000000       0.000000 19.75330 3.248222 ?        ?        ?              ?        0.06 
1 1 1 -8  22 28 o 10.97834 4.788701  15.03714       27.66287 10.40224      42.1   0.000000       0.000000 15.03714       27.66287 ?        ?        10.97834 4.788701 ?              ?        0.01 
1 1 1 -8  23 1  o 107.1517 1.547331  1605.821       46.32262 38.10643      -158.1 1626.318       96.33009 1599.656       52.83208 107.5749 3.208675 106.9263 1.768489 0.6486206      3.663761 0.18 
1 1 1 -8  23 2  o 61.46100 1.263486  528.1153       21.69607 17.60071      36.4   534.1088       39.63244 525.5505       25.92587 61.70872 2.302799 61.30087 1.513756 0.4078522      2.755783 0.05 
1 1 1 -8  23 3  o 167.8538 2.014541  3944.049       94.47527 9.989195      -74.8  4371.349       207.9665 3832.937       106.0497 176.0941 4.227055 165.4216 2.294597 10.67244       4.809695 0.08 
1 1 1 -8  23 4  o 165.4487 1.990383  3831.832       92.00487 8.522058      -172.6 4031.419       193.4048 3773.454       104.5984 169.1393 4.092720 164.1304 2.280999 5.008865       4.685436 0.06 
1 1 1 -8  23 5  o 161.9135 2.801223  3677.723       126.7189 40.75658      -80.1  3718.225       180.1027 3638.017       178.3258 162.4588 3.967951 160.6956 3.971909 1.763168       5.614329 0.29 
1 1 1 -8  23 6  o 61.17717 1.475477  523.4643       25.21928 49.21111      77.8   442.1002       43.42992 564.8584       30.97715 56.06718 2.781167 63.51060 1.747420 -7.443417      3.284565 0.14 
1 1 1 -8  23 7  o 22.49249 1.756222  71.22929       10.94898 44.36095      138.3  99.95475       24.60952 64.14000       12.22563 26.44600 3.409958 21.30016 2.080873 5.145840       3.994727 0.05 
1 1 1 -8  23 8  o 113.4613 1.798404  1801.943       57.00933 18.94179      -104.0 1970.831       105.1775 1731.682       67.83924 118.3667 3.183295 111.1748 2.184056 7.191833       3.860501 0.10 
1 1 1 -8  23 9  o 21.69517 1.792739  66.33732       10.76962 104.8851      -43.0  66.32457       22.23438 66.34122       12.31005 21.36491 3.867221 21.66530 2.058385 -0.3003902     4.380907 0.11 
1 1 1 -8  23 10 o 116.8710 1.798612  1912.459       58.72930 40.25245      174.8  2003.296       103.6847 1869.548       71.26346 119.3015 3.113358 115.4851 2.208667 3.816452       3.817225 0.23 
1 1 1 -8  23 11 o 124.6020 1.643627  2173.404       57.21886 26.25861      -8.2   2411.497       85.13399 1977.240       77.27504 131.1127 2.324059 118.7208 2.329708 12.39192       3.290713 0.16 
1 1 1 -8  23 12 o 64.58215 1.542100  583.8263       27.82504 68.30081      29.0   689.7909       45.47397 520.4078       35.17957 70.07058 2.326048 60.88954 2.070950 9.181042       3.114375 0.22 
1 1 1 -8  23 13 o 46.80518 1.069383  306.3564       13.98422 41.49867      -89.9  345.3030       20.40712 271.8764       19.20127 49.64616 1.472874 44.03875 1.563051 5.607407       2.147670 0.10 
1 1 1 -8  23 14 o 18.76603 2.260005  50.16451       11.61105 49.83874      141.6  70.16311       13.90421 4.085106       21.10571 22.23691 2.269803 10.50339 4.364827 11.73352       4.919728 0.05 
1 1 1 -8  23 15 o 53.60388 1.671297  403.1580       24.99940 40.10430      -46.7  544.0792       39.05814 305.3625       32.53741 62.17497 2.252181 46.50778 2.513409 15.66719       3.374840 0.13 
1 1 1 -8  23 16 o 44.35942 1.708815  276.4694       21.13872 21.15340      -94.7  309.7566       29.57196 241.6885       30.22818 46.85912 2.265499 41.30345 2.633191 5.555672       3.473640 0.06 
1 1 1 -8  23 17 o 65.26584 2.445431  602.3257       44.51265 25.58689      73.8   602.3257       44.51265 0.000000       0.000000 65.26584 2.445431 ?        ?        ?              ?        0.12 
1 1 1 -8  23 18 o 15.04159 2.717519  33.07926       11.00009 9.754266      -20.4  31.39580       12.38621 39.36320       23.93057 14.56110 3.137286 16.22128 4.882326 -1.660174      5.803419 0.01 
1 1 1 -8  23 19 o 17.37928 2.381861  43.61604       11.26141 28.30043      -173.0 34.62322       12.77868 74.88274       23.82753 15.28115 3.099228 22.37877 3.955586 -7.097616      5.025125 0.04 
1 1 1 -8  23 20 o 32.12699 1.933913  146.5067       17.27836 22.86901      58.9   177.7376       22.21213 98.65266       27.49519 35.29755 2.264287 25.65353 3.963808 9.644024       4.564950 0.07 
1 1 1 -8  23 21 o 25.37410 2.154967  92.28149       15.13276 12.47405      74.9   108.6822       18.73066 61.45544       25.67920 27.44735 2.468897 19.73173 4.721323 7.715620       5.327884 0.03 
1 1 1 -8  23 22 o 23.31872 2.309699  78.76489       14.85023 17.25238      -28.8  111.5467       18.31511 15.85366       25.37212 27.75604 2.384888 12.23625 4.896613 15.51978       5.446514 0.05 
1 1 1 -8  23 23 o 23.72344 3.812875  87.62246       24.41595 25.34237      154.2  0.000000       0.000000 87.62246       24.41595 ?        ?        23.72344 3.812875 ?              ?        0.08 
1 1 1 -8  23 24 o 12.91998 3.110879  26.11722       11.09419 9.632082      -47.8  28.53122       13.12024 20.06101       20.78138 13.37854 3.478262 11.87907 4.522508 1.499470       5.705382 0.02 
1 1 1 -8  23 25 o 29.74709 2.029298  129.2928       16.76458 30.71971      -36.8  188.3175       23.66876 69.86821       23.74882 35.63046 2.391474 20.27457 4.324551 15.35589       4.941749 0.13 
1 1 1 -8  23 26 o 5.257900 2.488814  -9.589789      9.711569 11.95990      84.3   -10.74408      12.21159 -7.603470      16.01911 5.955210 2.810434 7.275723 3.361510 -1.320512      4.381585 0.01 
1 1 1 -8  24 1  o 60.77666 1.288376  516.5211       21.87712 24.66361      -8.3   589.1445       42.53406 490.3977       25.51017 64.79104 2.353604 59.18689 1.544003 5.604145       2.814853 0.07 
1 1 1 -8  24 2  o 78.75278 1.401412  867.4207       30.83492 29.96375      -57.1  884.9642       64.69892 862.2647       35.07454 79.33409 2.923950 78.50428 1.599145 0.8298111      3.332679 0.11 
1 1 1 -8  24 3  o 10.75634 2.916304  16.78138       8.982502 34.43256      -20.4  65.90444       26.98824 10.66182       9.525586 21.17310 4.686282 9.104445 3.114257 12.06865       5.626707 0.02 
1 1 1 -8  24 4  o 53.13388 1.471089  395.2277       21.81741 22.88779      -117.1 425.4856       42.83203 384.6264       25.35296 54.98339 2.797408 52.39398 1.734344 2.589409       3.291420 0.06 
1 1 1 -8  24 5  o 33.59645 1.502077  158.2219       14.06361 17.50040      179.0  203.3852       31.23497 146.7380       15.75047 37.93385 2.970841 32.33093 1.750195 5.602917       3.448055 0.03 
1 1 1 -8  24 6  o 72.69719 1.351073  739.1856       27.44146 37.81601      -36.7  725.3116       55.10915 743.7598       31.64349 71.82021 2.751504 72.90725 1.553470 -1.087044      3.159754 0.13 
1 1 1 -8  24 7  o 104.2691 2.164161  1523.856       63.04577 14.71087      38.6   1579.147       89.63516 1469.720       88.69267 105.9315 3.031723 102.1724 3.110637 3.759056       4.343663 0.08 
1 1 1 -8  24 8  o 59.00167 1.318765  486.9480       21.73915 61.30535      -99.5  577.3083       45.98261 460.9380       24.67032 64.07375 2.573875 57.36994 1.540539 6.703804       2.999682 0.18 
1 1 1 -8  24 9  o 89.43865 1.994299  1121.094       49.83407 54.28013      -123.1 0.000000       0.000000 1121.094       49.83407 ?        ?        89.43865 1.994299 ?              ?        0.24 
1 1 1 -8  24 10 o 119.1559 1.421934  1986.890       47.33753 8.713473      22.7   2099.504       76.62072 1917.370       60.20117 122.3269 2.241886 116.9832 1.841920 5.343689       2.901503 0.05 
1 1 1 -8  24 11 f 106.2246 1.332509  1578.885       39.54631 52.63222      7.2    1655.023       62.92543 1529.183       50.84122 108.6278 2.073358 104.4780 1.741728 4.149864       2.707846 0.29 
1 1 1 -8  24 12 o 52.57409 1.175302  386.6828       17.26363 40.56656      126.2  409.1081       23.53873 360.5796       25.39580 54.02478 1.561115 50.68802 1.796109 3.336765       2.379725 0.12 
1 1 1 -8  24 13 o 53.30193 1.350798  398.0016       20.09991 32.25562      -107.1 448.5932       33.02744 368.2416       25.33100 56.48203 2.096565 51.21641 1.772914 5.265614       2.745689 0.11 
1 1 1 -8  24 14 o 29.46388 1.814302  122.2771       14.86274 13.47347      -38.1  129.2880       18.63056 110.0049       24.64908 30.23968 2.220635 27.67990 3.249103 2.559778       3.935466 0.03 
1 1 1 -8  24 15 o 38.78016 1.722321  211.5286       18.61443 16.09182      125.4  235.4685       24.95447 181.4988       27.94883 40.83577 2.195311 35.70293 2.824881 5.132832       3.577617 0.04 
1 1 1 -8  24 16 o 57.69020 1.660125  467.8965       26.73018 14.48627      -163.7 615.6937       42.53540 371.4355       34.36317 65.99416 2.310493 51.21063 2.408468 14.78354       3.337528 0.07 
1 1 1 -8  24 17 o 54.39777 1.670743  416.6185       25.36217 16.71449      87.7   497.8640       38.08696 351.8900       33.99575 59.26668 2.304536 49.76199 2.452768 9.504692       3.365554 0.08 
1 1 1 -8  24 18 o 33.04214 2.301086  155.6231       21.11006 22.87884      -76.7  155.6231       21.11006 0.000000       0.000000 33.04214 2.301086 ?        ?        ?              ?        0.07 
1 1 1 -8  24 19 o 32.59018 1.856137  150.6405       16.83093 12.40234      149.1  164.2359       21.21608 127.5569       27.64528 33.91586 2.251737 29.44295 3.424525 4.472912       4.098498 0.04 
1 1 1 -8  24 20 o 17.07518 2.507959  42.63477       11.60825 17.98905      8.6    51.96348       13.44497 15.31666       23.00775 18.84659 2.624482 11.96775 4.702974 6.878839       5.385710 0.03 
1 1 1 -8  24 21 o 11.47686 3.085204  20.00517       10.10483 6.659228      -36.2  23.87150       11.35991 5.351038       22.11595 12.49535 3.230426 10.42088 4.407834 2.074472       5.464856 0.01 
1 1 1 -8  24 22 o 21.53917 2.357864  67.91646       13.95764 15.33980      -99.4  95.96343       17.33564 16.22727       23.53405 25.59675 2.454090 11.84690 4.724236 13.74985       5.323623 0.04 
1 1 1 -8  24 23 o 10.98071 3.134544  18.78869       10.09074 17.20406      -154.6 18.97498       11.51861 18.17396       20.92462 11.03546 3.400592 11.59895 4.506111 -0.5634871     5.645269 0.02 
1 1 1 -8  24 24 o 10.28011 4.238456  11.08866       19.68638 10.33142      110.2  0.000000       0.000000 11.08866       19.68638 ?        ?        10.28011 4.238456 ?              ?        0.01 
1 1 1 -8  24 25 f 22.63958 2.253837  76.71328       14.06696 6.530818      -80.1  93.63357       19.33921 57.70314       20.49876 24.54466 2.874533 18.24346 4.119488 6.301205       5.023258 0.02 
1 1 1 -8  24 26 o 11.06034 4.700255  17.20849       25.34673 12.16441      -48.4  0.000000       0.000000 17.20849       25.34673 ?        ?        11.06034 4.700255 ?              ?        0.02 
1 1 1 -8  24 27 o 8.158413 3.864386  -11.31318      23.48929 7.737192      124.6  0.000000       0.000000 -11.31318      23.48929 ?        ?        8.158413 3.864386 ?              ?        0.01 
1 1 1 -8  25 1  o 23.48800 1.750557  77.67079       11.40509 18.13673      126.5  151.0207       29.48892 64.76910       12.36751 32.58711 3.283665 21.39584 2.095766 11.19127       3.895470 0.02 
1 1 1 -8  25 2  o 84.83133 1.432512  1006.860       33.95199 44.96880      -124.4 1061.231       71.46195 991.0095       38.58494 86.82407 2.950226 84.14047 1.641353 2.683594       3.376074 0.18 
1 1 1 -8  25 3  o 104.6169 1.730918  1532.453       50.59287 22.85457      17.3   1608.748       93.38756 1500.759       60.19101 106.8652 3.131198 103.4761 2.082000 3.389046       3.760203 0.12 
1 1 1 -8  25 4  o 35.57349 1.505339  177.4113       14.92756 33.97922      91.3   188.8713       32.50640 174.3487       16.80421 36.48246 3.222233 35.24606 1.711579 1.236393       3.648601 0.06 
1 1 1 -8  25 5  o 32.54122 1.535439  148.5379       13.92036 43.96605      -169.3 201.6664       30.51531 134.5767       15.64280 37.75509 2.915456 30.94376 1.817385 6.811331       3.435517 0.07 
1 1 1 -8  25 6  o 25.47251 1.749621  91.29849       12.37601 29.39353      175.2  79.69261       25.62665 94.82861       14.13342 23.39933 4.067490 25.93875 1.964851 -2.539415      4.517202 0.04 
1 1 1 -8  25 7  o 32.97186 1.754741  152.7035       16.10647 24.74983      -6.1   0.000000       0.000000 152.7035       16.10647 ?        ?        32.97186 1.754741 ?              ?        0.04 
1 1 1 -8  25 8  o 9.710948 3.767518  8.489874       14.61206 47.59706      -173.5 12.49912       18.16091 1.129790       24.60638 11.12456 4.229542 10.92617 4.636688 0.1983948      6.275978 0.02 
1 1 1 -8  25 9  o 21.75921 1.856924  66.84639       11.18104 36.04530      60.9   54.46522       19.80880 72.63545       13.54507 19.28060 3.812420 22.64742 2.167083 -3.366819      4.385293 0.04 
1 1 1 -8  25 10 o 78.56272 1.579220  864.5858       34.66331 35.63585      56.9   0.000000       0.000000 864.5858       34.66331 ?        ?        78.56272 1.579220 ?              ?        0.17 
1 1 1 -8  25 11 o 103.6685 1.451971  1505.177       42.05479 28.53987      -118.8 1572.352       60.22526 1441.251       58.75105 105.8255 2.036937 101.3079 2.075685 4.517586       2.908191 0.19 
1 1 1 -8  25 12 o 51.60064 1.091606  372.5681       15.73735 16.68327      -83.9  410.2414       23.17214 340.3148       21.44054 54.08169 1.535128 49.24990 1.560155 4.831787       2.188768 0.06 
1 1 1 -8  25 13 o 24.15795 1.858828  82.45699       12.44974 20.72088      157.8  89.47038       15.40518 69.25246       21.13803 25.11263 2.218446 21.76882 3.601324 3.343807       4.229779 0.03 
1 1 1 -8  25 14 o 9.890454 2.764470  14.26066       7.933931 14.90454      -77.0  16.88193       8.696348 1.247138       19.37667 10.72251 2.853085 9.678980 4.111276 1.043531       5.004266 0.01 
1 1 1 -8  25 15 o 30.35535 2.925130  132.3926       24.50113 36.77536      171.3  0.000000       0.000000 132.3926       24.50113 ?        ?        30.35535 2.925130 ?              ?        0.10 
1 1 1 -8  25 16 o 23.12778 2.037885  76.12802       13.03359 17.33781      -7.7   85.47906       15.78626 56.10436       23.10047 24.44897 2.339547 19.18921 4.402446 5.259760       4.985480 0.04 
1 1 1 -8  25 17 o 6.141906 2.578002  0.9526748      7.472715 29.58305      -12.2  -1.138575      8.016689 14.81226       20.63798 5.949050 2.586651 11.67298 4.491147 -5.723934      5.182775 0.02 
1 1 1 -8  25 18 o 26.08688 1.978903  97.00211       14.31547 18.08131      -167.3 112.8072       17.58715 65.97022       24.64347 28.06061 2.262467 20.64946 4.405863 7.411150       4.952816 0.05 
1 1 1 -8  25 19 o 9.783597 2.986048  14.03080       8.908305 28.67481      84.9   14.69529       9.749820 10.67227       21.91930 10.03587 3.134582 11.14024 4.518190 -1.104375      5.499059 0.03 
1 1 1 -8  25 20 o 22.01306 2.498764  70.86971       15.09639 10.33927      -135.4 70.86971       15.09639 0.000000       0.000000 22.01306 2.498764 ?        ?        ?              ?        0.03 
1 1 1 -8  25 21 o 22.94816 2.089771  76.36337       13.25171 2.744092      173.7  79.27248       16.16531 70.40299       23.13886 23.18911 2.536430 20.99983 4.090932 2.189278       4.813439 0.01 
1 1 1 -8  25 22 o 44.68338 2.449572  294.2878       30.46370 5.935873      -42.6  294.2878       30.46370 0.000000       0.000000 44.68338 2.449572 ?        ?        ?              ?        0.04 
1 1 1 -8  25 23 f 8.842543 3.211228  10.82910       10.24429 17.23468      61.4   6.859714       12.01682 21.38620       19.59748 8.334674 3.357887 11.77861 4.412204 -3.443936      5.544632 0.02 
1 1 1 -8  25 24 o 8.659477 3.192632  10.49564       10.18439 14.79599      -85.3  21.61803       12.57677 -10.69014      17.35770 11.42218 3.558987 7.308281 3.417739 4.113904       4.934301 0.02 
1 1 1 -8  25 25 f 7.498592 3.653095  -28.60761      24.67925 15.48936      -131.2 0.000000       0.000000 -28.60761      24.67925 ?        ?        7.498592 3.653095 ?              ?        0.01 
1 1 1 -8  25 26 o 7.421006 3.609327  -24.78817      23.81900 4.208222      1.0    0.000000       0.000000 -24.78817      23.81900 ?        ?        7.421006 3.609327 ?              ?        0.00 
1 1 1 -8  26 1  o 28.48508 1.730891  114.0847       13.71018 47.70752      128.7  71.21346       29.96105 125.4395       15.41929 21.90052 5.006058 29.86011 1.857453 -7.959591      5.339545 0.07 
1 1 1 -8  26 2  o 73.06640 1.403732  747.1816       28.65581 60.25185      -88.3  838.7490       61.79627 722.0980       32.34346 77.13330 2.872559 71.80814 1.612137 5.325165       3.294022 0.23 
1 1 1 -8  26 3  o 24.09547 1.844923  81.84251       12.32562 24.11137      68.5   101.3870       28.70150 77.42307       13.64821 26.45282 4.008974 23.39834 2.110416 3.054474       4.530533 0.03 
1 1 1 -8  26 4  o 82.35137 1.421106  949.2637       32.69701 55.89804      135.1  1014.061       67.72034 929.5663       37.33741 84.81133 2.862049 81.46556 1.640436 3.345764       3.298841 0.25 
1 1 1 -8  26 5  o 22.50164 1.890947  71.48445       11.77800 20.51982      -104.4 58.13187       24.44385 75.52186       13.44122 19.81247 4.516611 23.10451 2.105344 -3.292046      4.983197 0.03 
1 1 1 -8  26 6  o 61.71008 1.578832  533.7486       27.19856 36.85122      -158.2 0.000000       0.000000 533.7486       27.19856 ?        ?        61.71008 1.578832 ?              ?        0.14 
1 1 1 -8  26 7  o 61.60310 1.339140  531.2162       23.04833 58.23264      -3.1   569.8605       45.15816 517.6032       26.80218 63.58538 2.547111 60.76404 1.580088 2.821346       2.997408 0.22 
1 1 1 -8  26 8  o 82.32601 1.392364  949.0276       32.02585 41.53725      -142.2 1086.440       66.44244 907.4402       36.55225 87.75542 2.713207 80.46757 1.625857 7.287849       3.163053 0.22 
1 1 1 -8  26 9  o 53.74702 1.299114  404.4504       19.50799 64.02546      93.1   431.0238       37.08827 394.2865       22.93730 55.28281 2.407009 53.01979 1.550101 2.263023       2.862954 0.22 
1 1 1 -8  26 10 o 39.33106 1.321479  216.8993       14.50072 15.78424      -73.4  227.8209       17.42587 192.3088       26.14773 40.28256 1.551240 36.83942 2.556303 3.443134       2.990156 0.04 
1 1 1 -8  26 11 o 19.89473 1.486306  55.80261       8.201763 39.86360      -135.1 60.45186       9.289378 39.36254       17.46816 20.69439 1.619549 16.26373 3.895612 4.430660       4.218854 0.06 
1 1 1 -8  26 12 o 7.270802 1.936524  7.698467       4.003950 9.023842      23.6   3.396284       4.794796 17.61028       7.277836 5.767921 2.177745 10.95380 2.440573 -5.185878      3.270928 0.01 
1 1 1 -8  26 13 o 56.67176 1.379448  450.6016       21.84151 39.36768      147.2  479.1487       36.87582 435.1747       27.10813 58.18172 2.272902 55.59387 1.747437 2.587849       2.866987 0.19 
1 1 1 -8  26 14 o 21.89604 1.865360  68.06533       11.30286 10.02755      -77.2  62.27597       13.25676 83.47813       21.63032 20.84438 2.315361 23.88903 3.331292 -3.044651      4.056895 0.02 
1 1 1 -8  26 15 o 18.33318 2.137026  48.22151       10.74107 30.27659      5.8    56.31764       12.62907 27.05210       20.42147 19.78572 2.329162 13.71177 4.559787 6.073955       5.120220 0.06 
1 1 1 -8  26 16 o 19.76469 4.253373  59.96655       22.79080 15.64345      52.8   0.000000       0.000000 59.96655       22.79080 ?        ?        19.76469 4.253373 ?              ?        0.03 
1 1 1 -8  26 17 o 9.808991 2.964950  14.08899       8.811895 6.653809      -150.9 16.72533       9.776293 2.669486       20.34684 10.61622 3.102089 9.873221 4.204047 0.7429991      5.224650 0.01 
1 1 1 -8  26 18 o 27.08556 1.950981  104.9190       14.66500 5.796759      94.1   131.7898       18.70474 62.05059       23.62547 30.27022 2.227292 19.83168 4.380940 10.43854       4.914617 0.02 
1 1 1 -8  26 19 o 22.55507 2.071725  73.47280       12.90959 8.272398      43.0   76.19783       15.39703 67.02287       23.68801 22.82658 2.452698 20.50542 4.273528 2.321159       4.927349 0.02 
1 1 1 -8  26 20 o 15.68384 2.613930  36.91329       11.05108 2.210033      119.8  49.59543       13.01260 4.100166       20.93107 18.22190 2.632188 9.861984 4.233130 8.359911       4.984756 0.00 
1 1 1 -8  26 21 o 23.05677 2.592125  79.59713       16.40912 9.187262      128.8  79.59713       16.40912 0.000000       0.000000 23.05677 2.592125 ?        ?        ?              ?        0.03 
1 1 1 -8  26 22 o 13.17204 3.008780  27.45886       10.82931 10.65076      -92.8  42.96870       12.97120 -8.221298      19.67387 16.62692 2.897534 8.127271 3.744308 8.499652       4.734506 0.02 
1 1 1 -8  26 23 o 14.14574 2.970795  31.99656       11.36686 7.506919      132.6  42.07113       14.82261 17.61392       17.71049 15.96798 3.425181 10.77250 4.156300 5.195476       5.385786 0.02 
1 1 1 -8  26 24 o 10.03519 4.434436  8.345476       24.42978 4.885245      -89.5  0.000000       0.000000 8.345476       24.42978 ?        ?        10.03519 4.434436 ?              ?        0.01 
1 1 1 -8  26 25 o 10.33176 4.579813  12.27950       26.25721 8.803776      82.9   0.000000       0.000000 12.27950       26.25721 ?        ?        10.33176 4.579813 ?              ?        0.01 
1 1 1 -8  27 1  o 91.30676 2.281721  1172.353       58.20714 42.74969      136.5  1252.203       79.70267 1081.093       85.20744 94.07928 3.036247 87.22469 3.503579 6.854599       4.636147 0.23 
1 1 1 -8  27 2  o 60.20024 1.377328  507.4887       23.16576 5.766421      80.7   580.1729       49.19217 486.7762       26.25985 64.07835 2.754159 58.91309 1.596873 5.165257       3.183614 0.02 
1 1 1 -8  27 3  o 40.79520 1.453822  233.4155       16.54384 16.67480      77.1   219.2359       33.13315 238.1248       19.09445 39.26764 3.043821 41.18012 1.663041 -1.912479      3.468509 0.04 
1 1 1 -8  27 4  o 8.429663 3.293169  6.143886       11.22554 29.97250      -161.4 0.000000       0.000000 6.143886       11.22554 ?        ?        8.429663 3.293169 ?              ?        0.01 
1 1 1 -8  27 5  o 20.76379 2.008903  61.11935       11.50864 35.33478      -26.6  72.58846       22.39585 57.00404       13.41542 22.29887 3.726177 19.97102 2.455988 2.327848       4.462765 0.05 
1 1 1 -8  27 6  o 60.36287 1.340250  510.3376       22.60302 15.67789      -29.4  458.1418       41.72807 532.0118       26.88951 56.92197 2.630957 61.58260 1.564104 -4.660637      3.060777 0.06 
1 1 1 -8  27 7  o 21.62022 1.875229  66.14334       11.21536 18.23832      91.9   69.47561       19.56933 64.51353       13.68597 21.88227 3.303719 21.27353 2.341298 0.6087418      4.049226 0.03 
1 1 1 -8  27 8  o 21.74329 1.849389  66.90021       11.12826 34.65311      86.4   88.13358       19.48522 56.62211       13.55665 24.78657 2.866465 19.87663 2.496077 4.909941       3.800924 0.05 
1 1 1 -8  27 9  o 31.78527 1.650066  142.2332       14.60322 32.89075      -98.5  178.5970       22.76558 116.8092       19.03553 35.50570 2.307430 28.66497 2.398833 6.840736       3.328458 0.08 
1 1 1 -8  27 10 o 26.50211 1.339813  98.73823       9.888360 4.822541      -126.3 107.4126       11.92324 79.62821       17.69724 27.61592 1.551579 23.53697 2.742508 4.078953       3.150992 0.01 
1 1 1 -8  27 11 o 13.04840 1.550597  24.25240       5.542432 21.85975      98.1   26.32396       6.749203 19.96232       9.712602 13.55368 1.828948 11.61271 2.979215 1.940966       3.495822 0.03 
1 1 1 -8  27 12 o 9.572545 1.640247  13.24983       4.229047 28.51246      -76.2  16.21332       4.916969 4.825862       8.289995 10.59882 1.719322 7.285506 2.834626 3.313313       3.315294 0.03 
1 1 1 -8  27 13 o 5.463690 2.237460  1.516317       5.438284 8.770543      65.2   4.665446       5.731909 -26.87986      17.21211 6.463170 2.392943 6.446869 3.119643 0.1630068E-01  3.931711 0.00 
1 1 1 -8  27 14 o 21.39676 1.940695  65.30258       11.47550 12.68391      83.7   80.03637       13.96299 34.64027       20.14297 23.65743 2.135483 15.06672 4.466225 8.590708       4.950500 0.03 
1 1 1 -8  27 15 o 9.660744 2.701197  13.81024       7.573506 21.60483      5.3    14.73540       8.218893 8.603765       19.49737 9.975086 2.822756 10.48802 4.258479 -0.5129299     5.109069 0.02 
1 1 1 -8  27 16 o 22.69525 1.936589  73.70411       12.16236 31.83386      165.6  83.47386       14.61128 51.66277       21.94651 24.08417 2.195544 18.11126 4.384601 5.972916       4.903584 0.08 
1 1 1 -8  27 17 o 8.993504 2.727391  11.89314       7.447858 17.20131      -142.1 11.70849       7.996371 13.10224       20.46198 8.985259 2.843255 11.13229 4.416227 -2.147032      5.252348 0.02 
1 1 1 -8  27 18 o 11.07810 4.310081  14.74467       19.16555 15.78835      37.1   0.000000       0.000000 14.74467       19.16555 ?        ?        11.07810 4.310081 ?              ?        0.02 
1 1 1 -8  27 19 o 22.46606 2.080311  73.51348       12.90940 16.23777      -6.0   83.32108       15.82765 54.02361       22.31205 23.76476 2.417427 17.96073 4.465392 5.804028       5.077763 0.05 
1 1 1 -8  27 20 o 5.442908 2.412334  -1.710790      7.282222 2.802629      -142.1 -0.5505723     7.926652 -7.988393      18.43814 5.888695 2.566089 7.937777 3.645231 -2.049082      4.457860 0.00 
1 1 1 -8  27 21 o 19.84482 2.209792  58.62956       12.04448 10.58888      -24.0  73.79158       15.45143 35.14956       19.22823 22.07177 2.552645 14.13563 4.399991 7.936137       5.086838 0.03 
1 1 1 -8  27 22 o 22.04189 2.195531  72.83446       13.34108 9.919717      -165.7 120.4842       18.92462 25.75925       18.81017 28.19194 2.426233 12.14043 4.359016 16.05151       4.988750 0.04 
1 1 1 -8  27 23 o 9.686907 3.770653  14.07655       14.67405 12.42098      5.3    14.07655       14.67405 0.000000       0.000000 9.686907 3.770653 ?        ?        ?              ?        0.02 
1 1 1 -8  27 24 o 9.691780 4.360118  7.190096       24.74513 7.213676      112.6  0.000000       0.000000 7.190096       24.74513 ?        ?        9.691780 4.360118 ?              ?        0.01 
1 1 1 -8  28 1  o 69.18436 1.398446  671.0573       27.03115 34.79683      60.3   758.7318       56.86008 645.4568       30.72522 73.12472 2.788231 67.80988 1.621777 5.314842       3.225585 0.18 
1 1 1 -8  28 2  o 44.06217 4.235968  282.4476       51.50526 5.786233      -83.2  0.000000       0.000000 282.4476       51.50526 ?        ?        44.06217 4.235968 ?              ?        0.02 
1 1 1 -8  28 3  o 5.749835 2.593535  -4.517666      8.821363 21.14515      -81.8  12.23558       20.32942 -8.403803      9.791170 11.38488 4.436305 5.619604 2.607384 5.765278       5.145799 0.01 
1 1 1 -8  28 4  o 18.40267 2.110141  48.32022       10.65332 23.04286      50.5   45.01210       20.90459 49.48077       12.38179 17.31127 4.332803 18.55974 2.447403 -1.248465      4.976240 0.03 
1 1 1 -8  28 5  o 81.20997 1.409881  924.9689       31.98916 35.74126      78.2   1004.513       64.30818 898.8149       36.87506 84.12502 2.739743 79.99496 1.649906 4.130051       3.198184 0.23 
1 1 1 -8  28 6  o 34.15855 1.481843  164.0615       14.10841 26.60870      121.8  181.0605       25.19164 156.2932       17.02962 35.66996 2.544512 33.27964 1.838682 2.390324       3.139314 0.08 
1 1 1 -8  28 7  o 21.89734 1.783541  67.90397       10.81711 32.75915      -79.6  72.16832       18.17622 65.56539       13.46024 22.31732 2.990262 21.42067 2.284307 0.8966503      3.762940 0.06 
1 1 1 -8  28 8  o 30.27293 1.608215  129.1925       13.55340 13.65873      85.4   138.1301       21.53422 123.3296       17.44122 31.11203 2.498350 29.47417 2.132411 1.637865       3.284651 0.04 
1 1 1 -8  28 9  o 33.95283 1.381087  162.1228       13.07376 7.712268      -2.4   186.5797       22.39729 149.4828       16.10158 36.24256 2.222591 32.52744 1.778540 3.715118       2.846597 0.03 
1 1 1 -8  28 10 o 19.94674 1.639647  56.38599       9.057017 7.198489      90.9   70.90790       13.77477 45.32690       12.02076 22.25833 2.245711 17.68689 2.502405 4.571444       3.362328 0.01 
1 1 1 -8  28 11 o 30.92948 1.118465  134.3494       9.649172 11.39135      -174.2 163.7299       13.53181 103.9559       13.76311 34.09478 1.423685 27.07360 1.830290 7.021179       2.318801 0.04 
1 1 1 -8  28 12 o 30.20072 1.231710  128.3158       10.37109 7.579679      -37.7  174.4529       19.51168 110.1479       12.24395 35.03303 2.001786 27.91263 1.576445 7.120399       2.548004 0.03 
1 1 1 -8  28 13 o 37.21867 2.176733  197.8470       22.53601 25.90260      49.4   197.8470       22.53601 0.000000       0.000000 37.21867 2.176733 ?        ?        ?              ?        0.11 
1 1 1 -8  28 14 o 24.44676 1.811603  85.18863       12.28565 24.43326      -173.1 93.78635       15.32563 69.72821       20.55121 25.55054 2.167309 21.49455 3.545662 4.055983       4.155592 0.07 
1 1 1 -8  28 15 f 19.83474 1.978859  56.62543       10.81990 11.15104      -36.3  60.67181       12.62726 45.44704       20.98774 20.45359 2.246616 16.87236 4.405455 3.581232       4.945231 0.03 
1 1 1 -8  28 16 o 20.52176 2.015016  60.86506       11.40444 13.68588      66.6   65.06416       13.35018 49.52636       21.93767 21.12079 2.299466 17.43911 4.479249 3.681681       5.035000 0.04 
1 1 1 -8  28 17 o 20.71950 2.107304  62.52372       12.02925 6.828288      -109.5 92.86968       14.84302 4.449148       20.53358 25.28323 2.120781 9.827311 4.204961 15.45592       4.709502 0.02 
1 1 1 -8  28 18 o 6.850112 2.678858  4.715055       7.434411 14.51549      -114.3 4.527946       8.194394 5.585733       17.67659 7.015183 2.790894 9.324643 3.942248 -2.309460      4.830156 0.01 
1 1 1 -8  28 19 o 11.98539 2.863612  22.54049       9.457625 3.199700      106.0  31.79684       11.04797 -2.848125      18.29710 14.28434 2.868025 8.366468 3.757781 5.917867       4.727207 0.01 
1 1 1 -8  28 20 f 5.852320 2.865257  -25.62368      15.73786 15.19033      -65.7  0.000000       0.000000 -25.62368      15.73786 ?        ?        5.852320 2.865257 ?              ?        0.01 
1 1 1 -8  28 21 o 5.983315 2.592823  0.3566692      7.999522 5.814301      161.9  -6.368916      9.341374 18.85284       15.49126 5.455953 2.536689 10.73825 3.941192 -5.282297      4.686980 0.01 
1 1 1 -8  28 22 o 5.398631 2.501060  -5.378881      8.957461 15.74421      116.9  -3.806072      10.95541 -8.550834      15.55802 6.219907 2.838789 6.903913 3.230933 -0.6840062     4.300890 0.01 
1 1 1 -8  28 23 o 15.18310 5.398198  55.53466       28.77595 6.318928      4.6    0.000000       0.000000 55.53466       28.77595 ?        ?        15.18310 5.398198 ?              ?        0.02 
1 1 1 -8  29 1  o 12.36372 3.026802  22.70753       10.36990 26.79642      29.6   0.000000       0.000000 22.70753       10.36990 ?        ?        12.36372 3.026802 ?              ?        0.03 
1 1 1 -8  29 2  o 10.76909 2.952369  17.09382       9.146618 31.00454      -173.9 12.78940       19.88031 18.24962       10.30169 11.30988 4.392667 11.13856 3.163041 0.1713219      5.412980 0.03 
1 1 1 -8  29 3  o 30.87128 1.537899  134.2861       13.22281 31.12058      -38.8  125.6596       25.50300 137.4577       15.46366 29.45763 3.147435 31.18922 1.782001 -1.731598      3.616888 0.09 
1 1 1 -8  29 4  o 42.88353 2.203315  260.9186       26.30993 28.96409      95.6   276.7184       32.16512 228.9754       45.73503 44.02523 2.626952 39.35699 4.225347 4.668243       4.975383 0.12 
1 1 1 -8  29 5  f 46.75423 1.621263  307.9799       21.14596 22.45984      -148.6 334.2010       33.52675 290.6583       27.24955 48.43323 2.485952 45.26924 2.160732 3.163990       3.293739 0.10 
1 1 1 -8  29 6  o 23.43003 1.723941  77.76457       11.20610 20.67418      -67.0  107.9947       19.42735 62.69106       13.71833 27.42739 2.564986 20.87916 2.394980 6.548233       3.509285 0.05 
1 1 1 -8  29 7  o 19.43719 1.964319  53.93234       10.52111 23.18712      -37.2  59.43049       15.87734 49.62804       14.04820 20.17514 2.899988 18.42716 2.818080 1.747978       4.043700 0.05 
1 1 1 -8  29 8  o 12.50128 2.551152  23.07242       8.608497 8.578243      30.2   16.44460       12.87247 28.43479       11.57857 10.85145 3.620490 13.79418 3.082088 -2.942735      4.754704 0.01 
1 1 1 -8  29 9  o 15.73751 1.985431  35.61448       8.535848 8.339778      162.8  38.49996       12.60591 33.17123       11.59978 16.13457 2.903183 14.95589 2.880534 1.178679       4.089737 0.01 
1 1 1 -8  29 10 o 28.91866 1.388292  117.9674       11.18406 7.933950      -130.5 144.9478       18.33348 101.9756       14.11462 31.88310 2.069312 26.76617 1.899782 5.116930       2.809132 0.03 
1 1 1 -8  29 11 o 25.79452 1.140202  93.64777       8.196821 15.48560      -76.9  109.5042       11.10994 74.70572       12.14292 27.83882 1.433226 22.86794 1.918238 4.970879       2.394530 0.05 
1 1 1 -8  29 12 o 18.10017 1.185496  46.26781       5.962063 23.78151      108.1  56.74493       7.979927 33.02993       8.969892 20.00567 1.437272 15.05691 2.196964 4.948760       2.625339 0.05 
1 1 1 -8  29 13 o 10.31667 2.571861  15.99129       7.386820 21.40965      -64.3  15.74182       8.347565 16.89178       15.85946 10.23040 2.826701 11.12813 4.001679 -0.8977261     4.899355 0.03 
1 1 1 -8  29 14 o 23.18844 1.823244  77.13102       11.71716 23.66164      144.2  89.47038       14.86746 56.90295       19.03565 24.85771 2.162236 19.11814 3.697520 5.739573       4.283330 0.07 
1 1 1 -8  29 15 o 23.75335 2.263213  82.40442       14.83838 9.370810      -60.0  82.40442       14.83838 0.000000       0.000000 23.75335 2.263213 ?        ?        ?              ?        0.03 
1 1 1 -8  29 16 o 11.61625 2.580888  20.61893       8.158598 13.49248      57.2   22.84025       9.164900 12.13733       17.90858 12.17912 2.757736 10.32044 4.119251 1.858683       4.957150 0.02 
1 1 1 -8  29 17 o 7.780121 2.682268  8.523043       7.070204 19.04482      -162.2 10.83002       7.683118 -4.230141      18.06446 8.545203 2.794865 8.198149 3.703378 0.3470545      4.639642 0.02 
1 1 1 -8  29 18 o 14.85367 2.537935  33.78414       10.15435 5.995493      -37.8  50.34022       12.09643 -5.720665      18.68543 18.25328 2.432442 8.107405 3.702981 10.14588       4.430445 0.02 
1 1 1 -8  29 19 o 10.55483 2.986733  17.95157       9.201647 7.533223      -74.6  22.63018       11.26832 8.587645       15.94153 11.70588 3.302664 9.151117 3.797337 2.554759       5.032629 0.01 
1 1 1 -8  29 20 o 22.81521 2.054604  77.91949       12.95659 11.64203      126.9  114.1440       18.26230 41.20621       18.38510 27.30619 2.418768 14.92616 4.221138 12.38003       4.865022 0.05 
1 1 1 -8  29 21 o 7.173094 3.299603  -4.443441      15.19535 1.926746      -63.2  0.000000       0.000000 -4.443441      15.19535 ?        ?        7.173094 3.299603 ?              ?        0.00 
1 1 1 -8  29 22 o 12.56284 4.976936  35.63538       25.95446 1.077915      1.1    0.000000       0.000000 35.63538       25.95446 ?        ?        12.56284 4.976936 ?              ?        0.00 
1 1 1 -8  29 23 o 7.530918 3.642907  -16.52481      23.41746 13.96966      -91.2  0.000000       0.000000 -16.52481      23.41746 ?        ?        7.530918 3.642907 ?              ?        0.02 
1 1 1 -8  30 1  o 12.69515 2.653824  23.87960       9.109347 38.04786      -68.9  59.65965       20.60120 15.18369       10.15616 19.86359 3.851175 10.25271 3.198766 9.610877       5.006361 0.05 
1 1 1 -8  30 2  o 11.13939 2.868128  18.49570       8.979571 32.09919      -175.3 39.60759       19.17174 12.56272       10.16329 16.05340 4.219765 9.567945 3.217377 6.485458       5.306405 0.04 
1 1 1 -8  30 3  o 33.63557 1.476864  159.5665       13.84491 24.06139      133.1  194.0276       26.71155 146.9080       16.18924 36.73727 2.619633 32.19394 1.807126 4.543331       3.182480 0.09 
1 1 1 -8  30 4  o 22.00565 2.169814  69.43476       13.16698 34.11027      -5.5   58.62840       20.19965 77.41872       17.36255 19.68178 3.811129 23.07799 2.746631 -3.396212      4.697732 0.08 
1 1 1 -8  30 5  f 45.82165 1.471782  296.0060       18.81748 28.63675      -81.2  349.4788       33.18887 270.6722       22.84422 49.42216 2.410861 43.68973 1.875854 5.732426       3.054682 0.15 
1 1 1 -8  30 6  o 21.50426 2.616548  67.23782       15.39723 10.14050      -105.1 75.87318       17.52304 37.98433       32.25211 22.79565 2.810818 16.03996 5.713687 6.755688       6.367646 0.03 
1 1 1 -8  30 7  o 23.39541 1.659176  77.71832       10.77475 10.73763      114.7  87.84712       17.05733 70.99337       13.89877 24.63497 2.513443 22.19558 2.273381 2.439394       3.389050 0.03 
1 1 1 -8  30 8  o 25.61463 1.577726  93.01564       11.23616 12.98388      151.9  135.3801       18.67608 68.98197       14.06679 30.72928 2.189663 21.83937 2.341923 8.889919       3.206124 0.04 
1 1 1 -8  30 9  o 20.75828 2.223841  62.28154       12.69674 15.93821      -47.6  0.000000       0.000000 62.28154       12.69674 ?        ?        20.75828 2.223841 ?              ?        0.04 
1 1 1 -8  30 10 o 6.725693 2.480097  5.281708       6.146191 5.739667      51.3   9.370996       7.862185 -1.144518      9.855926 8.289474 2.829461 6.561218 2.860230 1.728256       4.023277 0.00 
1 1 1 -8  30 11 o 22.48213 1.161896  71.36283       7.273438 8.904813      -0.1   87.84438       9.834799 51.46518       10.80606 24.88787 1.420279 18.84443 2.087418 6.043442       2.524778 0.03 
1 1 1 -8  30 12 o 3.615339 1.482516  0.6432508      2.391571 13.37510      164.7  1.333176       2.599688 -3.155580      6.100218 4.015107 1.579944 4.730438 2.142997 -0.7153316     2.662454 0.01 
1 1 1 -8  30 13 o 34.79704 1.636444  172.9231       15.86485 15.37354      6.1    284.5483       24.53628 92.72768       20.79708 44.43823 1.981228 24.74882 3.073756 19.68941       3.656944 0.08 
1 1 1 -8  30 14 f 22.16070 1.894095  71.20088       11.61492 19.48464      107.5  96.88010       15.17351 34.86050       18.05053 25.75614 2.127560 14.47264 4.211227 11.28350       4.718151 0.07 
1 1 1 -8  30 15 o 16.22827 2.192928  39.13080       9.688560 20.52560      -108.8 48.79335       11.70997 18.16204       17.25029 18.05992 2.378516 11.10099 4.143362 6.958931       4.777530 0.05 
1 1 1 -8  30 16 o 9.019623 2.746602  12.51749       7.542595 6.157850      -15.8  17.17602       8.487910 -4.971585      16.44598 10.44785 2.835811 7.701084 3.500567 2.746762       4.505086 0.01 
1 1 1 -8  30 17 o 5.762154 2.538899  -1.000120      7.953630 8.290788      -165.7 -1.000120      7.953630 0.000000       0.000000 5.762154 2.538899 ?        ?        ?              ?        0.01 
1 1 1 -8  30 18 o 11.98459 2.907046  23.30081       9.632927 7.251950      147.8  43.35064       12.17315 -10.28668      15.75565 16.59337 2.719928 6.881447 3.230311 9.711926       4.222904 0.02 
1 1 1 -8  30 19 o 6.577132 2.701454  3.736942       7.957715 17.10924      14.2   11.52516       9.365770 -16.48206      15.09052 8.643270 3.078982 6.153488 2.963596 2.489782       4.273527 0.02 
1 1 1 -8  30 20 o 7.868169 3.143660  7.830400       10.44094 16.44676      -165.0 20.54859       14.09969 -7.610974      15.53603 10.69801 3.781080 6.902186 3.229646 3.795825       4.972643 0.02 
1 1 1 -8  30 21 o 10.36844 4.568663  17.43192       25.75659 5.517018      10.0   0.000000       0.000000 17.43192       25.75659 ?        ?        10.36844 4.568663 ?              ?        0.01 
1 1 1 -8  30 22 o 13.73966 5.168507  49.74821       26.95216 6.550847      2.4    0.000000       0.000000 49.74821       26.95216 ?        ?        13.73966 5.168507 ?              ?        0.02 
1 1 1 -8  31 1  o 11.79522 2.803638  20.93755       9.102700 17.47683      -15.7  58.11278       20.00156 11.22672       10.22269 19.44312 3.818347 9.181550 3.221682 10.26157       4.995899 0.03 
1 1 1 -8  31 2  o 20.63257 1.876747  60.95192       10.70030 26.75835      80.4   79.29158       20.82783 54.37562       12.47209 23.01456 3.336318 19.34048 2.356741 3.674084       4.084758 0.07 
1 1 1 -8  31 3  o 19.36005 2.469880  54.70699       13.05579 20.27893      -91.7  62.25687       19.68169 48.77425       17.44699 20.22068 3.616594 17.84400 3.623441 2.376684       5.119481 0.05 
1 1 1 -8  31 4  o 25.50414 1.648079  92.47588       11.68067 18.33570      150.1  136.3731       22.06580 75.38626       13.76789 30.62700 2.603370 22.86159 2.181948 7.765415       3.396827 0.06 
1 1 1 -8  31 5  o 16.53935 2.042321  39.59593       9.237155 22.13355      -116.8 27.99650       15.26726 46.29391       11.60152 13.44605 3.861156 17.79444 2.394262 -4.348390      4.543239 0.05 
1 1 1 -8  31 6  o 7.033205 2.812949  3.964318       8.368458 28.16207      23.9   15.49929       11.55786 -8.746423      12.13262 10.35470 3.429939 6.321270 2.922273 4.033426       4.506014 0.02 
1 1 1 -8  31 7  o 25.84961 4.824930  108.2238       33.56495 20.91310      161.1  0.000000       0.000000 108.2238       33.56495 ?        ?        25.84961 4.824930 ?              ?        0.08 
1 1 1 -8  31 8  o 16.53059 2.051765  39.72735       9.272724 11.74947      -37.4  66.95479       14.32493 20.09053       12.16536 21.37314 2.442725 11.46920 3.487290 9.903936       4.257710 0.03 
1 1 1 -8  31 9  o 26.09254 1.516884  96.89922       11.01040 7.671064      54.9   155.8331       18.42256 64.15066       13.73294 32.89371 2.014252 20.90724 2.394148 11.98647       3.128763 0.03 
1 1 1 -8  31 10 o 32.19352 1.369928  147.0596       12.29371 16.41047      179.3  250.3643       21.71673 98.34219       14.91339 41.75816 1.866126 26.04783 2.066161 15.71032       2.784142 0.08 
1 1 1 -8  31 11 o 31.20074 1.321192  138.1913       11.49099 9.379136      -17.7  203.7671       19.55576 103.6092       14.20130 37.61134 1.866829 26.77011 1.911321 10.84122       2.671741 0.05 
1 1 1 -8  31 12 o 15.91298 2.815571  38.84631       12.05989 7.188935      156.8  0.000000       0.000000 38.84631       12.05989 ?        ?        15.91298 2.815571 ?              ?        0.02 
1 1 1 -8  31 13 o 23.35601 1.800028  79.17075       11.65541 4.784494      -105.7 125.1821       16.25178 30.44157       16.72487 29.27670 1.998853 13.43356 4.089783 15.84314       4.552113 0.02 
1 1 1 -8  31 14 o 9.799920 3.815936  12.66029       15.03262 19.98957      41.9   0.000000       0.000000 12.66029       15.03262 ?        ?        9.799920 3.815936 ?              ?        0.03 
1 1 1 -8  31 15 o 9.652282 2.723629  14.69023       7.662967 18.56534      -168.3 20.41491       8.874845 -2.082660      15.19110 11.32345 2.816829 7.645152 3.429686 3.678294       4.438161 0.03 
1 1 1 -8  31 16 o 8.108971 2.728248  9.937739       7.307949 7.677033      44.5   11.93193       8.454928 4.047042       14.53148 8.773393 2.934350 8.185585 3.520533 0.5878077      4.583074 0.01 
1 1 1 -8  31 17 o 8.117783 2.742512  10.12547       7.384466 10.08871      57.3   7.833672       8.661328 16.22519       14.13029 7.667933 2.919580 10.01824 3.747823 -2.350309      4.750802 0.02 
1 1 1 -8  31 18 o 10.20800 3.215471  17.80390       10.23780 15.22873      -64.3  31.87323       11.84734 -23.68053      20.34356 13.68719 3.161762 6.797006 3.312507 6.890184       4.579241 0.03 
1 1 1 -8  31 19 o 28.15037 2.823766  129.3262       21.90915 4.546606      167.3  129.3262       21.90915 0.000000       0.000000 28.15037 2.823766 ?        ?        ?              ?        0.03 
1 1 1 -8  31 20 o 9.273606 3.835794  13.76181       16.19363 11.05950      80.2   0.000000       0.000000 13.76181       16.19363 ?        ?        9.273606 3.835794 ?              ?        0.02 
1 1 1 -8  31 21 o 7.698903 3.698272  -10.62377      23.14847 8.657310      -116.6 0.000000       0.000000 -10.62377      23.14847 ?        ?        7.698903 3.698272 ?              ?        0.01 
1 1 1 -8  32 1  o 15.70393 2.386918  36.49159       10.14340 2.991452      -170.3 13.50936       20.23912 44.20060       11.72181 11.02301 4.385870 17.26839 2.502423 -6.245385      5.049552 0.01 
1 1 1 -8  32 2  o 14.88903 2.537963  33.10388       10.17927 12.55277      130.8  33.61107       18.54459 32.88516       12.17787 14.42532 4.287680 14.63973 3.075297 -0.2144060     5.276519 0.03 
1 1 1 -8  32 3  o 17.48936 2.103230  44.60510       10.07113 4.219116      -66.0  60.28986       18.79922 38.29171       11.92703 19.70494 3.545043 15.93956 2.779207 3.765384       4.504589 0.01 
1 1 1 -8  32 4  o 19.83922 1.887578  56.84045       10.33670 14.50679      -150.4 58.11278       17.50690 56.15951       12.80745 19.42408 3.346737 19.52769 2.397745 -0.1036053     4.117016 0.04 
1 1 1 -8  32 5  o 38.59134 1.620318  212.4342       17.43146 9.392082      -26.6  289.3226       28.62767 167.1297       21.97487 44.58870 2.305835 33.84048 2.338612 10.74822       3.284202 0.06 
1 1 1 -8  32 6  o 16.49943 2.799906  41.24181       12.44603 15.54665      77.8   0.000000       0.000000 41.24181       12.44603 ?        ?        16.49943 2.799906 ?              ?        0.04 
1 1 1 -8  32 7  o 5.942959 2.549351  0.2594258      7.582697 18.24569      -80.1  -5.956417      11.02833 5.832666       10.44272 6.206066 2.838449 7.884989 3.146081 -1.678923      4.237289 0.02 
1 1 1 -8  32 8  o 12.44874 2.579803  23.64507       8.677605 5.675606      -29.6  50.47390       13.21651 3.315767       11.50475 18.29012 2.664635 7.663064 3.206432 10.62705       4.169111 0.01 
1 1 1 -8  32 9  o 5.639248 2.488202  -1.436415      7.664220 6.946735      172.9  -1.692967      8.121552 0.6510235      23.16640 5.766109 2.551973 9.690141 4.298268 -3.924032      4.998767 0.01 
1 1 1 -8  32 10 o 10.08086 2.360932  15.55814       6.531991 3.750897      153.4  22.26734       8.599629 6.408542       10.04258 11.99835 2.637396 7.830749 3.097871 4.167601       4.068497 0.01 
1 1 1 -8  32 11 o 13.96951 1.957445  28.88717       7.430413 1.011455      -83.8  33.74475       8.695699 15.74315       14.30402 15.04446 2.128142 10.30681 3.786437 4.737650       4.343512 0.00 
1 1 1 -8  32 12 o 17.10859 1.379809  42.08101       6.539539 12.81322      41.7   62.25687       12.18784 33.92400       7.749549 20.44380 2.166751 15.16739 1.868182 5.276409       2.860929 0.04 
1 1 1 -8  32 13 f 7.347281 2.623765  7.486881       6.805206 12.82914      -88.7  7.151902       7.811632 8.541427       13.86007 7.438651 2.785820 8.808724 3.585325 -1.370074      4.540412 0.02 
1 1 1 -8  32 14 o 4.453223 2.046426  -3.533126      5.824727 3.758109      76.6   -3.282809      6.501294 -4.551499      13.11319 4.789922 2.186410 6.775707 3.097529 -1.985785      3.791448 0.00 
1 1 1 -8  32 15 o 4.723394 2.148108  -2.794750      6.202482 3.901406      -110.4 0.5083675      7.000649 -14.85300      13.37576 5.630900 2.432820 5.834174 2.804775 -0.2032738     3.712866 0.00 
1 1 1 -8  32 16 o 8.981316 3.703743  10.58642       15.03672 9.035303      -73.0  0.000000       0.000000 10.58642       15.03672 ?        ?        8.981316 3.703743 ?              ?        0.02 
1 1 1 -8  32 17 o 11.74626 3.005571  23.55868       9.903121 18.15021      56.2   28.18747       12.75508 16.53375       15.71342 12.47219 3.512026 9.876653 3.884980 2.595535       5.237117 0.04 
1 1 1 -8  32 18 o 8.632203 3.213751  12.17998       10.36517 10.38451      122.3  29.37149       13.67210 -11.05578      15.89485 12.42290 3.678816 6.561115 3.128015 5.861781       4.828888 0.02 
1 1 1 -8  32 19 o 6.370902 3.039391  -10.34921      15.05989 12.68306      -85.1  0.000000       0.000000 -10.34921      15.05989 ?        ?        6.370902 3.039391 ?              ?        0.01 
1 1 1 -8  32 21 o 8.313241 4.053696  -8.343567      30.58547 5.146091      -139.9 0.000000       0.000000 -8.343567      30.58547 ?        ?        8.313241 4.053696 ?              ?        0.01 
1 1 1 -8  33 1  f 9.470625 3.861818  8.828681       16.11569 24.73409      -134.8 7.182457       17.41155 18.66942       42.57034 9.455698 3.949692 13.41141 5.892782 -3.955716      7.094008 0.04 
1 1 1 -8  33 2  o 8.973107 3.156760  11.45525       9.819263 12.35295      1.8    27.46177       16.40429 2.517968       12.25778 12.90347 4.071000 7.695387 3.269389 5.208082       5.221297 0.02 
1 1 1 -8  33 3  o 20.30468 1.958068  60.21036       10.97036 19.50150      175.9  54.96174       18.89251 62.88037       13.47482 18.34854 3.810091 20.54081 2.392729 -2.192266      4.499105 0.07 
1 1 1 -8  33 4  o 10.33402 3.403355  16.49623       11.38469 26.58046      31.8   0.000000       0.000000 16.49623       11.38469 ?        ?        10.33402 3.403355 ?              ?        0.05 
1 1 1 -8  33 5  o 19.92050 1.931176  58.00993       10.61346 18.95552      151.5  105.6648       18.22491 33.55406       13.05579 26.58712 2.482170 14.47499 3.301632 12.11213       4.130610 0.07 
1 1 1 -8  33 6  o 34.07561 1.488740  166.2962       14.13918 19.46355      -83.5  264.8782       26.03748 125.0687       16.83813 42.42043 2.204477 29.19941 2.077567 13.22102       3.029192 0.12 
1 1 1 -8  33 7  o 11.14192 2.827648  19.54553       8.815628 12.02160      -94.5  41.40273       13.98571 5.136212       11.35557 16.10921 3.220070 7.853609 3.226550 8.255606       4.558451 0.02 
1 1 1 -8  33 8  o 8.524581 2.883216  10.78580       8.161687 16.15719      126.7  8.442872       11.45538 13.20128       11.63137 8.463844 3.320755 9.484782 3.424885 -1.020938      4.770456 0.02 
1 1 1 -8  33 9  f 15.29368 2.209621  35.23066       9.168095 11.05081      -6.0   53.49126       12.13362 10.93344       13.99624 18.80915 2.360799 9.282572 3.661874 9.526577       4.356913 0.03 
1 1 1 -8  33 10 o 7.735004 2.512052  8.976958       6.212465 7.127064      100.6  14.04981       7.520702 -1.920452      11.02285 9.432066 2.710441 6.579905 2.938854 2.852161       3.997919 0.01 
1 1 1 -8  33 11 o 9.748511 2.324528  14.83278       6.241724 5.691638      -119.2 18.47845       7.096414 2.373782       13.11873 10.87058 2.400750 7.656699 3.319162 3.213883       4.096393 0.01 
1 1 1 -8  33 12 o 7.212584 2.198362  7.944882       4.830526 9.366694      28.8   28.34024       8.309780 -2.464587      5.936604 13.55566 2.274599 4.672129 2.115574 8.883535       3.106357 0.01 
1 1 1 -8  33 13 o 15.87318 2.178859  38.62309       9.408105 14.04421      -154.8 51.60064       12.19833 19.56964       14.78057 18.16694 2.466985 10.60576 3.856402 7.561182       4.577975 0.05 
1 1 1 -8  33 14 o 13.87112 2.482743  30.63899       9.268443 14.37411      -29.5  39.58850       11.88294 16.73674       14.81041 15.52934 2.843557 9.950893 3.810685 5.578443       4.754696 0.04 
1 1 1 -8  33 15 o 7.274437 2.872640  6.728681       8.621247 8.809861      51.5   11.67603       10.46699 -3.708325      15.20280 8.609624 3.224651 7.129856 3.287190 1.479768       4.604779 0.01 
1 1 1 -8  33 16 o 6.663791 2.804648  3.787050       8.882021 11.52840      8.7    20.03296       11.24920 -23.10768      14.47381 10.48452 3.378284 5.425060 2.674190 5.059464       4.308608 0.02 
1 1 1 -8  33 17 o 7.128640 3.291501  -2.265487      15.32405 1.564968      -64.4  0.000000       0.000000 -2.265487      15.32405 ?        ?        7.128640 3.291501 ?              ?        0.00 
1 1 1 -8  33 18 o 19.33340 2.631329  62.26108       13.84474 17.96524      -170.5 123.5016       21.85803 21.23161       17.89120 26.70482 2.980361 10.14421 4.093581 16.56060       5.063591 0.08 
1 1 1 -8  33 19 o 13.23612 5.280338  56.85237       29.41234 1.997176      37.5   0.000000       0.000000 56.85237       29.41234 ?        ?        13.23612 5.280338 ?              ?        0.01 
1 1 1 -8  33 20 o 10.93680 4.715879  34.26038       26.20349 5.030296      14.2   0.000000       0.000000 34.26038       26.20349 ?        ?        10.93680 4.715879 ?              ?        0.01 
1 1 1 -8  34 1  o 6.916176 3.069416  -1.318057      11.82894 12.82040      -172.1 -14.10328      16.00125 14.08855       17.56520 6.707288 3.180686 10.24504 4.082747 -3.537755      5.175479 0.01 
1 1 1 -8  34 2  o 16.54077 6.295335  62.46694       40.25960 8.453131      60.6   0.000000       0.000000 62.46694       40.25960 ?        ?        16.54077 6.295335 ?              ?        0.03 
1 1 1 -8  34 3  o 20.07044 2.191171  60.25259       12.08760 8.581929      32.0   84.54330       20.90907 48.05965       14.81389 22.86984 3.373537 17.28951 3.184017 5.580336       4.638827 0.03 
1 1 1 -8  34 4  o 21.69909 1.981285  69.59872       11.87918 7.531131      -34.9  115.5381       20.84336 47.49830       14.45691 27.33575 2.767213 17.20694 3.122138 10.12881       4.171956 0.03 
1 1 1 -8  34 5  o 10.70875 3.044695  18.59959       9.539416 17.26875      -140.7 23.16490       15.28139 15.68460       12.21086 11.65519 3.945179 9.982301 3.519550 1.672890       5.286934 0.03 
1 1 1 -8  34 6  o 8.808064 3.003786  11.89951       8.860469 9.605881      149.5  12.66144       14.02482 11.39338       11.43057 9.496687 3.689191 8.948102 3.365938 0.5485849      4.993963 0.02 
1 1 1 -8  34 7  o 12.96197 2.762771  26.84952       9.699180 5.287309      87.9   49.38536       15.17969 11.30090       12.60875 17.32663 3.255216 9.038147 3.501594 8.288483       4.780962 0.01 
1 1 1 -8  34 8  o 10.36376 2.888566  17.52272       8.675419 12.19173      -152.9 21.12150       11.66756 13.07293       12.97394 11.14765 3.420216 9.374125 3.572288 1.773530       4.945616 0.03 
1 1 1 -8  34 9  o 11.53806 2.447792  21.03295       7.646017 6.481242      -2.5   41.88016       10.98268 1.425388       10.65114 16.37830 2.477419 6.869529 2.984250 9.508769       3.878576 0.02 
1 1 1 -8  34 10 o 19.67763 1.803270  57.59372       9.803782 12.30758      23.9   112.1770       14.49145 11.52892       13.31271 27.41737 1.903621 8.994716 3.564090 18.42265       4.040607 0.05 
1 1 1 -8  34 11 o 10.57772 3.166891  19.23520       10.08836 10.64351      -104.6 0.000000       0.000000 19.23520       10.08836 ?        ?        10.57772 3.166891 ?              ?        0.02 
1 1 1 -8  34 12 o 8.134582 2.477872  10.62472       6.138209 7.666309      117.8  0.000000       0.000000 10.62472       6.138209 ?        ?        8.134582 2.477872 ?              ?        0.01 
1 1 1 -8  34 13 o 11.68040 3.454606  24.96004       12.06251 7.779393      -89.3  24.96004       12.06251 0.000000       0.000000 11.68040 3.454606 ?        ?        ?              ?        0.02 
1 1 1 -8  34 14 o 8.108760 3.017576  10.46339       9.136477 3.483038      -157.3 16.27272       11.93157 2.228396       14.20581 9.522690 3.464522 7.460209 3.333866 2.062481       4.808074 0.01 
1 1 1 -8  34 15 o 15.50217 2.748111  40.52484       11.46675 6.744519      62.2   87.84712       17.23305 2.926319       15.36083 22.91625 2.746211 7.651023 3.439214 15.26523       4.401121 0.03 
1 1 1 -8  34 16 o 12.40311 3.264793  28.59931       11.46583 8.013262      -175.8 72.32110       16.17383 -15.57199      16.25676 20.47167 2.909645 6.175148 2.998419 14.29652       4.178103 0.02 
1 1 1 -8  34 17 o 13.52741 3.209815  34.07270       11.94763 8.017301      -60.4  33.49649       16.45661 34.71493       17.37367 12.17879 4.094058 12.22735 4.205102 -0.4855537E-01 5.868917 0.03 
1 1 1 -8  34 18 o 7.477248 3.649839  -12.61943      24.97902 6.956564      50.9   0.000000       0.000000 -12.61943      24.97902 ?        ?        7.477248 3.649839 ?              ?        0.01 
1 1 1 -8  35 1  o 9.120857 3.200754  13.19093       10.09051 12.06974      142.8  33.93572       18.48620 4.387212       12.04276 13.31969 4.333870 7.650491 3.245057 5.669196       5.414132 0.02 
1 1 1 -8  35 2  o 8.940862 3.230509  12.39479       10.35060 5.894649      87.9   34.12670       18.54594 2.563387       12.47406 13.33385 4.341036 7.460412 3.235315 5.873441       5.414042 0.01 
1 1 1 -8  35 3  f 6.390387 2.819139  -0.1951712     9.834498 9.495511      65.9   18.29321       16.47869 -10.42310      12.25652 10.46530 4.016574 5.888020 2.789700 4.577284       4.890326 0.01 
1 1 1 -8  35 4  f 6.876926 3.141060  -3.631627      13.44599 15.74732      -66.4  -7.965442      14.54465 21.84720       35.26612 6.701826 3.132309 11.67920 5.233575 -4.977377      6.099317 0.02 
1 1 1 -8  35 5  o 6.345241 2.782204  0.3767593      9.444867 10.60565      85.8   18.59685       15.46558 -10.46033      11.92744 10.40748 3.915145 5.768215 2.738483 4.639261       4.777829 0.01 
1 1 1 -8  35 6  o 8.157469 3.125916  9.453075       9.970195 6.784056      110.9  13.22863       15.24980 6.634425       13.17633 9.429373 3.788368 8.124407 3.417504 1.304966       5.102065 0.01 
1 1 1 -8  35 7  o 17.86650 2.196829  49.19974       10.73537 17.31337      -157.3 67.37492       17.62820 38.48568       13.53460 19.89609 3.285843 14.89635 3.335230 4.999740       4.681936 0.07 
1 1 1 -8  35 8  o 7.637462 2.877298  8.356566       8.359677 17.52860      8.1    35.65447       13.02259 -10.77707      10.90263 14.27563 3.326888 5.393559 2.576685 8.882076       4.208027 0.03 
1 1 1 -8  35 9  o 6.400848 2.838939  0.7853821E-01  10.10351 3.057467      158.4  0.000000       0.000000 0.7853821E-01  10.10351 ?        ?        6.400848 2.838939 ?              ?        0.00 
1 1 1 -8  35 10 o 7.436762 3.008611  6.856669       9.691457 3.729741      -83.6  0.000000       0.000000 6.856669       9.691457 ?        ?        7.436762 3.008611 ?              ?        0.01 
1 1 1 -8  35 11 o 11.69957 3.215729  24.66440       10.83529 10.94510      99.7   0.000000       0.000000 24.66440       10.83529 ?        ?        11.69957 3.215729 ?              ?        0.03 
1 1 1 -8  35 12 o 10.07064 2.283046  16.49765       6.274957 5.106299      -33.2  0.000000       0.000000 16.49765       6.274957 ?        ?        10.07064 2.283046 ?              ?        0.01 
1 1 1 -8  35 13 o 11.93352 3.180790  26.08393       10.79716 3.565893      -158.7 57.40619       15.12547 -6.460330      15.41770 18.01029 3.118825 6.700233 3.160771 11.31006       4.440444 0.01 
1 1 1 -8  35 14 o 7.813200 3.115414  9.440084       10.23352 4.437261      -177.2 11.04964       13.74127 7.435737       15.33418 8.390666 3.507098 8.039882 3.534511 0.3507843      4.979208 0.01 
1 1 1 -8  35 15 o 13.57506 3.995112  40.21870       16.16559 7.147828      -16.1  40.21870       16.16559 0.000000       0.000000 13.57506 3.995112 ?        ?        ?              ?        0.03 
1 1 1 -8  35 16 o 4.603509 2.243741  -12.28003      9.340531 6.400156      -117.9 -11.67030      11.84382 -13.28316      15.19149 5.351720 2.589247 5.981169 2.902900 -0.6294484     3.889862 0.01 
1 1 1 -8  36 1  o 14.43116 2.831258  34.57341       11.00747 14.68917      67.0   50.93224       21.76538 28.95148       12.75948 15.43444 4.658582 12.63201 3.496477 2.802430       5.824752 0.05 
1 1 1 -8  36 2  o 9.547834 3.422324  15.69861       11.58925 1.317317      24.0   53.09022       20.01340 -3.165460      14.21515 16.25012 4.330154 6.971455 3.201180 9.278667       5.384959 0.00 
1 1 1 -8  36 3  o 9.772771 3.236344  16.64127       10.29016 9.097559      -136.2 9.898079       17.88293 19.97919       12.58182 9.025529 3.893829 10.47250 3.579232 -1.446968      5.288932 0.02 
1 1 1 -8  36 4  o 8.145583 3.192018  9.655967       10.57355 3.367992      170.2  8.418046       17.40169 10.38050       13.31295 8.761996 3.810334 8.583485 3.506225 0.1785116      5.178056 0.01 
1 1 1 -8  36 5  o 14.15817 2.799418  33.52679       10.68097 8.198201      37.0   70.98429       19.68799 17.90432       12.71472 19.61983 3.727916 9.944928 3.582169 9.674897       5.170038 0.03 
1 1 1 -8  36 6  o 6.051569 2.868205  -8.999470      12.97817 11.99870      121.8  -19.38366      14.94102 22.91664       26.19382 5.754210 2.811801 10.71546 4.667143 -4.961246      5.448711 0.01 
1 1 1 -8  36 7  f 9.945863 3.390090  18.10681       11.28579 8.332347      -91.4  0.000000       0.000000 18.10681       11.28579 ?        ?        9.945863 3.390090 ?              ?        0.02 
1 1 1 -8  36 8  o 9.125631 3.317359  14.73554       10.93637 7.007294      101.7  0.000000       0.000000 14.73554       10.93637 ?        ?        9.125631 3.317359 ?              ?        0.02 
1 1 1 -8  36 9  o 7.235962 3.042305  5.771629       10.43397 1.981102      -61.0  0.000000       0.000000 5.771629       10.43397 ?        ?        7.235962 3.042305 ?              ?        0.00 
1 1 1 -8  36 10 o 4.358653 2.145008  -15.52398      9.185912 5.569268      -29.2  0.000000       0.000000 -15.52398      9.185912 ?        ?        4.358653 2.145008 ?              ?        0.00 
1 1 1 -8  36 11 o 7.983105 3.141174  10.28819       10.27543 5.729011      179.4  0.000000       0.000000 10.28819       10.27543 ?        ?        7.983105 3.141174 ?              ?        0.01 
1 1 1 -8  36 12 o 6.938635 3.220787  -1.420852      14.96469 5.521192      -37.4  0.000000       0.000000 -1.420852      14.96469 ?        ?        6.938635 3.220787 ?              ?        0.01 
1 1 1 -8  36 13 o 6.377352 3.022714  -6.086700      14.41637 3.798513      72.3   0.000000       0.000000 -6.086700      14.41637 ?        ?        6.377352 3.022714 ?              ?        0.00 
1 1 1 -8  36 14 o 11.43311 3.329803  25.96921       11.28065 7.174504      130.7  40.86801       15.41900 8.810411       16.54718 13.74022 3.858679 8.081607 3.605758 5.658618       5.281183 0.02 
1 1 1 -8  37 1  o 8.901753 3.252681  13.78873       10.53349 4.948472      68.5   28.39754       19.52643 7.792612       12.50980 11.31562 4.364625 7.911696 3.329099 3.403925       5.489340 0.01 
1 1 1 -8  37 2  o 6.945781 3.002343  3.633709       10.67208 7.139853      36.7   6.796693       18.29597 2.002539       13.13883 8.452873 3.780056 7.183668 3.208534 1.269206       4.958176 0.01 
1 1 1 -8  37 3  o 9.568373 3.256837  16.69547       10.41547 10.66738      -79.0  20.54859       19.32183 15.11724       12.36591 10.12111 4.188475 9.178744 3.490015 0.9423695      5.451928 0.02 
1 1 1 -8  37 4  o 17.80175 2.388258  51.31548       11.57892 5.623779      175.2  67.75687       21.52604 44.62150       13.73526 17.82242 4.359568 15.72590 3.234198 2.096526       5.428247 0.02 
1 1 1 -8  37 5  o 14.05219 2.875863  34.30329       10.91006 8.810904      53.1   35.34892       19.07891 33.79523       13.29901 12.30211 4.393198 13.23493 3.531235 -0.9328203     5.636471 0.03 
1 1 1 -8  37 6  o 7.435440 3.192565  6.010134       11.91248 12.26223      -91.8  0.000000       0.000000 6.010134       11.91248 ?        ?        7.435440 3.192565 ?              ?        0.02 
1 1 1 -8  37 7  f 9.024001 3.399844  15.18100       11.67216 15.37384      97.0   0.000000       0.000000 15.18100       11.67216 ?        ?        9.024001 3.399844 ?              ?        0.03 
1 1 1 -8  37 8  o 6.231707 3.060411  -19.91351      18.38739 12.09350      -68.7  0.000000       0.000000 -19.91351      18.38739 ?        ?        6.231707 3.060411 ?              ?        0.01 
1 1 1 -8  37 9  o 5.821524 2.698431  -3.149718      10.44814 6.162135      -53.2  0.000000       0.000000 -3.149718      10.44814 ?        ?        5.821524 2.698431 ?              ?        0.01 
1 1 1 -8  37 10 o 8.007730 3.143037  11.06440       10.26552 8.481467      143.0  0.000000       0.000000 11.06440       10.26552 ?        ?        8.007730 3.143037 ?              ?        0.02 
1 1 1 -8  37 11 o 6.741955 3.143569  -1.658917      14.50845 7.397398      -32.7  0.000000       0.000000 -1.658917      14.50845 ?        ?        6.741955 3.143569 ?              ?        0.01 
1 1 1 -8  38 1  o 7.808331 3.140931  9.480934       10.49646 10.28656      -59.5  -16.86474      19.90790 19.62479       12.35299 6.675247 3.258361 9.921239 3.535878 -3.245992      4.808259 0.02 
1 1 1 -8  38 2  o 6.448459 2.850153  2.001889       10.09759 1.123667      -169.2 -0.7312318     19.39847 3.017685       11.82609 7.640333 3.585851 6.923106 3.070956 0.7172270      4.721133 0.00 
1 1 1 -8  38 3  o 5.986527 2.739856  -1.618582      10.29805 3.735465      49.8   -6.254333      18.85546 0.3520087      12.29349 7.134418 3.402884 6.653329 3.025180 0.4810891      4.553167 0.01 
1 1 1 -8  38 4  o 9.073226 3.491920  15.98644       12.47873 3.086245      79.5   0.000000       0.000000 15.98644       12.47873 ?        ?        9.073226 3.491920 ?              ?        0.01 
1 1 1 -8  38 5  o 5.148524 2.507509  -13.60427      11.60515 9.620904      -123.7 0.000000       0.000000 -13.60427      11.60515 ?        ?        5.148524 2.507509 ?              ?        0.01 
1 1 1 -8  38 6  o 9.034977 3.363278  15.95626       11.35144 5.547055      19.1   0.000000       0.000000 15.95626       11.35144 ?        ?        9.034977 3.363278 ?              ?        0.01 
1 1 1 -7  0  1  o 108.8365 2.075659  1656.755       63.06448 184.7921      0.0    1656.755       63.06448 1656.755       63.06448 108.8365 2.075659 108.8365 2.075659 0.000000       0.000000 0.68 
1 1 1 -7  0  3  o 54.25042 2.221798  413.2634       33.54718 29.85291      0.0    413.2634       33.54718 413.2634       33.54718 54.25042 2.221798 54.25042 2.221798 0.000000       0.000000 0.07 
1 1 1 -7  0  4  o 301.8549 6.478741  12762.66       545.8180 14.47956      180.0  12762.66       545.8180 12762.66       545.8180 301.8549 6.478741 301.8549 6.478741 0.000000       0.000000 0.19 
1 1 1 -7  0  5  o 81.25359 1.775664  923.7020       40.26666 27.55489      180.0  923.7020       40.26666 923.7020       40.26666 81.25359 1.775664 81.25359 1.775664 0.000000       0.000000 0.10 
1 1 1 -7  0  6  o 494.0220 7.300110  34174.39       1007.100 101.1862      0.0    34174.39       1007.100 34174.39       1007.100 494.0220 7.300110 494.0220 7.300110 0.000000       0.000000 0.97 
1 1 1 -7  0  7  o 416.8921 6.197076  24323.31       721.4480 42.91044      0.0    24323.31       721.4480 24323.31       721.4480 416.8921 6.197076 416.8921 6.197076 0.000000       0.000000 0.59 
1 1 1 -7  0  8  o 104.9135 2.017475  1539.471       59.08645 105.9505      180.0  1539.471       59.08645 1539.471       59.08645 104.9135 2.017475 104.9135 2.017475 0.000000       0.000000 0.34 
1 1 1 -7  0  10 o 300.4904 3.723970  12622.56       312.5340 67.79546      180.0  12622.56       312.5340 12622.56       312.5340 300.4904 3.723970 300.4904 3.723970 0.000000       0.000000 0.33 
1 1 1 -7  0  11 o 282.0153 4.306834  11121.28       339.1667 20.14258      0.0    11121.28       339.1667 11121.28       339.1667 282.0153 4.306834 282.0153 4.306834 0.000000       0.000000 0.08 
1 1 1 -7  0  12 o 107.1210 2.089995  1604.927       62.49675 107.0179      180.0  1604.927       62.49675 1604.927       62.49675 107.1210 2.089995 107.1210 2.089995 0.000000       0.000000 0.15 
1 1 1 -7  0  13 o 665.3878 6.898654  61920.08       1282.168 24.16934      0.0    61920.08       1282.168 61920.08       1282.168 665.3878 6.898654 665.3878 6.898654 0.000000       0.000000 0.22 
1 1 1 -7  0  14 o 482.5978 5.831662  32571.33       786.0419 129.9974      180.0  32571.33       786.0419 32571.33       786.0419 482.5978 5.831662 482.5978 5.831662 0.000000       0.000000 0.73 
1 1 1 -7  0  15 o 76.24656 1.846261  813.6162       39.27793 248.6806      180.0  813.6162       39.27793 813.6162       39.27793 76.24656 1.846261 76.24656 1.846261 0.000000       0.000000 0.31 
1 1 1 -7  0  16 o 298.2729 4.554097  12445.14       379.3138 84.01155      0.0    12445.14       379.3138 12445.14       379.3138 298.2729 4.554097 298.2729 4.554097 0.000000       0.000000 0.43 
1 1 1 -7  0  17 o 340.8304 4.199136  16248.57       399.7244 82.55920      0.0    16248.57       399.7244 16248.57       399.7244 340.8304 4.199136 340.8304 4.199136 0.000000       0.000000 0.54 
1 1 1 -7  0  18 o 126.1280 1.894962  2224.352       66.74238 109.4893      180.0  2224.352       66.74238 2224.352       66.74238 126.1280 1.894962 126.1280 1.894962 0.000000       0.000000 0.34 
1 1 1 -7  0  20 o 190.4081 3.108034  5075.102       165.2422 7.482443      180.0  5075.102       165.2422 5075.102       165.2422 190.4081 3.108034 190.4081 3.108034 0.000000       0.000000 0.05 
1 1 1 -7  0  21 o 45.49988 1.558011  290.3226       19.75307 36.49362      0.0    290.3226       19.75307 290.3226       19.75307 45.49988 1.558011 45.49988 1.558011 0.000000       0.000000 0.06 
1 1 1 -7  0  22 o 39.06079 1.639523  214.3620       17.82058 36.24758      0.0    214.3620       17.82058 214.3620       17.82058 39.06079 1.639523 39.06079 1.639523 0.000000       0.000000 0.05 
1 1 1 -7  0  23 o 10.35530 3.822359  20.08578       10.24067 29.07695      0.0    20.08578       10.24067 20.08578       10.24067 10.35530 3.822359 10.35530 3.822359 0.000000       0.000000 0.01 
1 1 1 -7  0  24 o 153.8136 2.226639  3310.915       95.64233 60.99279      180.0  3310.915       95.64233 3310.915       95.64233 153.8136 2.226639 153.8136 2.226639 0.000000       0.000000 0.31 
1 1 1 -7  0  25 o 66.50996 2.386802  621.3362       44.22235 42.42545      0.0    621.3362       44.22235 621.3362       44.22235 66.50996 2.386802 66.50996 2.386802 0.000000       0.000000 0.10 
1 1 1 -7  0  26 o 17.17161 3.184654  45.31300       13.73411 1.597864      0.0    45.31300       13.73411 45.31300       13.73411 17.17161 3.184654 17.17161 3.184654 0.000000       0.000000 0.00 
1 1 1 -7  0  27 o 36.40402 4.578311  195.3643       44.57014 34.94256      0.0    195.3643       44.57014 195.3643       44.57014 36.40402 4.578311 36.40402 4.578311 0.000000       0.000000 0.05 
1 1 1 -7  0  28 o 103.3960 1.951418  1498.743       56.32689 16.04190      0.0    1498.743       56.32689 1498.743       56.32689 103.3960 1.951418 103.3960 1.951418 0.000000       0.000000 0.07 
1 1 1 -7  0  29 o 35.20154 2.001974  175.4198       19.54250 2.913079      180.0  175.4198       19.54250 175.4198       19.54250 35.20154 2.001974 35.20154 2.001974 0.000000       0.000000 0.01 
1 1 1 -7  0  30 o 52.14310 1.836567  382.8375       26.68023 1.145576      0.0    382.8375       26.68023 382.8375       26.68023 52.14310 1.836567 52.14310 1.836567 0.000000       0.000000 0.00 
1 1 1 -7  0  31 o 48.23301 1.855057  328.3670       24.91430 28.05006      180.0  328.3670       24.91430 328.3670       24.91430 48.23301 1.855057 48.23301 1.855057 0.000000       0.000000 0.10 
1 1 1 -7  0  32 o 34.36659 1.933919  168.0485       18.43336 3.523211      180.0  168.0485       18.43336 168.0485       18.43336 34.36659 1.933919 34.36659 1.933919 0.000000       0.000000 0.01 
1 1 1 -7  0  33 o 9.094543 5.437099  15.47607       24.52483 7.084188      0.0    15.47607       24.52483 15.47607       24.52483 9.094543 5.437099 9.094543 5.437099 0.000000       0.000000 0.01 
1 1 1 -7  0  34 o 23.95626 2.170757  83.70625       14.24102 14.93319      0.0    83.70625       14.24102 83.70625       14.24102 23.95626 2.170757 23.95626 2.170757 0.000000       0.000000 0.03 
1 1 1 -7  0  35 o 4.122200 2.967710  -27.21383      16.89887 13.34711      180.0  -27.21383      16.89887 -27.21383      16.89887 4.122200 2.967710 4.122200 2.967710 0.000000       0.000000 0.00 
1 1 1 -7  0  36 o 10.10150 4.499980  22.71233       13.45645 9.071700      0.0    22.71233       13.45645 22.71233       13.45645 10.10150 4.499980 10.10150 4.499980 0.000000       0.000000 0.01 
1 1 1 -7  0  37 o 7.850842 4.353698  14.44047       14.03726 9.222194      0.0    14.44047       14.03726 14.44047       14.03726 7.850842 4.353698 7.850842 4.353698 0.000000       0.000000 0.01 
1 1 1 -7  1  2  o 174.1899 2.329128  4240.013       113.3515 64.81975      99.5   4268.950       139.6763 4184.196       193.9916 174.7689 2.860539 172.9844 4.013887 1.784454       4.928891 0.42 
1 1 1 -7  1  3  o 153.8642 2.589067  3308.509       111.2991 98.04124      -48.2  0.000000       0.000000 3308.509       111.2991 ?        ?        153.8642 2.589067 ?              ?        0.53 
1 1 1 -7  1  4  o 171.7937 1.990167  4123.854       95.52292 62.19901      -1.4   4118.173       134.9872 4129.552       135.1927 171.6541 2.814670 171.8911 2.815068 -0.2369690     3.980826 0.42 
1 1 1 -7  1  5  o 415.7538 5.041247  24186.58       585.5783 92.65756      -147.2 24234.35       1016.340 24162.84       716.4490 415.4696 8.755661 415.3775 6.173500 0.9204102E-01  10.71325 0.84 
1 1 1 -7  1  6  o 254.8892 2.772099  9080.244       197.4109 95.25756      79.3   9152.167       281.3796 9010.525       277.0334 255.8326 3.936642 253.8472 3.906151 1.985443       5.545733 0.71 
1 1 1 -7  1  7  o 383.6372 4.670124  20586.95       500.5644 69.81278      -130.6 20835.04       877.9205 20467.45       609.3102 385.4248 8.152761 382.3990 5.703098 3.025848       9.949514 0.70 
1 1 1 -7  1  8  o 118.9657 1.771674  1977.404       58.88659 63.89021      23.6   1972.741       101.8377 1979.746       72.17671 118.7662 3.071634 119.0313 2.170327 -0.2650757     3.761018 0.23 
1 1 1 -7  1  9  o 60.71878 1.141589  515.0518       19.36617 89.70329      -56.2  499.6750       27.14165 530.9995       27.64096 59.78173 1.626525 61.62905 1.606672 -1.847313      2.286259 0.12 
1 1 1 -7  1  10 o 203.9316 3.240219  5811.766       184.6162 137.4192      141.7  5811.766       184.6162 0.000000       0.000000 203.9316 3.240219 ?        ?        ?              ?        0.43 
1 1 1 -7  1  12 o 357.2169 3.096149  17831.08       309.0045 142.8016      -156.1 17057.65       416.1822 18781.23       461.2868 349.3360 4.264120 366.5483 4.504318 -17.21234      6.202548 0.55 
1 1 1 -7  1  13 o 427.7735 3.395358  25573.17       405.7983 78.85174      83.5   25234.46       529.0038 26057.46       632.5491 424.8690 4.456491 431.6838 5.244664 -6.814819      6.882355 0.42 
1 1 1 -7  1  14 o 252.3440 2.467962  8897.599       173.9972 171.1289      -170.6 9068.281       228.6161 8662.612       268.2462 254.7313 3.212282 248.9457 3.856720 5.785583       5.019267 0.54 
1 1 1 -7  1  15 o 376.0991 3.242747  19770.00       340.7424 80.45080      9.3    20017.34       488.0971 19534.88       475.8995 378.3454 4.617500 373.7631 4.557304 4.582306       6.487706 0.45 
1 1 1 -7  1  16 o 233.6029 2.314684  7625.845       151.0708 96.46309      -3.7   7948.239       248.3645 7436.517       190.3289 238.4237 3.728458 230.6596 2.953400 7.764084       4.756466 0.38 
1 1 1 -7  1  17 o 159.9612 1.563131  3575.291       69.85877 15.39949      56.5   3590.588       98.97016 3560.102       98.62121 160.2844 2.210050 159.6025 2.211668 0.6819458      3.126626 0.05 
1 1 1 -7  1  18 o 171.3715 4.002079  4111.627       191.6174 57.77250      -153.7 4111.627       191.6174 0.000000       0.000000 171.3715 4.002079 ?        ?        ?              ?        0.25 
1 1 1 -7  1  19 o 126.5027 1.350995  2236.337       47.74899 66.11079      -163.5 2183.945       66.23413 2293.031       68.89924 124.9901 1.896685 128.0723 1.925522 -3.082130      2.702785 0.25 
1 1 1 -7  1  20 o 199.3621 2.043648  5558.298       113.8307 67.92757      18.2   5364.182       173.7421 5704.288       150.6732 195.6980 3.177662 201.8849 2.671292 -6.186874      4.151306 0.42 
1 1 1 -7  1  21 o 60.70469 1.414208  515.0939       23.98537 56.26168      -111.2 505.1025       29.93757 533.0029       40.08090 60.07587 1.785615 61.67540 2.330218 -1.599529      2.935700 0.12 
1 1 1 -7  1  22 o 137.3262 1.440511  2636.338       55.26890 50.29671      82.1   2657.399       78.45886 2615.594       77.86852 137.8239 2.037542 136.7355 2.038309 1.088455       2.882062 0.25 
1 1 1 -7  1  23 o 62.05162 1.206324  538.1960       20.91355 28.96062      20.4   555.1475       32.10248 525.6971       27.56567 62.97116 1.826607 61.29176 1.611137 1.679405       2.435622 0.06 
1 1 1 -7  1  24 o 78.50829 1.496683  861.9271       32.82890 65.90649      -169.4 983.3674       45.79373 733.5283       47.08744 83.82552 1.955325 72.33316 2.333057 11.49236       3.044084 0.18 
1 1 1 -7  1  25 o 113.9470 1.356326  1815.706       43.17953 24.32528      -21.2  1812.785       60.81028 1818.676       61.32310 113.7960 1.912667 113.9791 1.925698 -0.1831207     2.714149 0.10 
1 1 1 -7  1  26 o 99.65597 1.496084  1389.522       41.65530 4.410043      -109.8 1401.971       68.62741 1382.261       52.41513 99.96911 2.457089 99.34927 1.888344 0.6198349      3.098892 0.02 
1 1 1 -7  1  27 o 39.21587 1.371829  215.4689       15.00732 29.50384      -128.6 224.6012       21.69559 207.0903       20.78106 39.98059 1.948143 38.38713 1.943960 1.593468       2.752134 0.05 
1 1 1 -7  1  28 o 29.97935 1.494331  126.2302       12.47695 24.78443      -169.5 143.6845       17.96704 109.9733       17.33981 31.92221 2.024963 27.87722 2.245279 4.044996       3.023533 0.03 
1 1 1 -7  1  29 o 16.73842 1.960745  39.94968       8.995930 21.10877      55.5   37.72693       12.93091 42.03449       12.52322 16.05151 2.993473 17.02428 2.724764 -0.9727764     4.047865 0.02 
1 1 1 -7  1  30 o 20.30794 1.731309  58.46081       9.729582 64.36462      -164.3 59.82169       14.37133 57.30923       13.22007 20.36782 2.583508 19.96782 2.418955 0.3999977      3.539188 0.08 
1 1 1 -7  1  31 o 10.77670 2.366335  17.16336       6.929276 29.07319      31.6   21.00998       10.22518 13.89672       9.422865 11.85008 3.065471 9.833758 3.083070 2.016326       4.347693 0.02 
1 1 1 -7  1  32 o 10.85525 2.992966  17.73778       9.369611 12.84536      -70.1  18.72873       10.01939 10.83262       26.44854 11.14267 3.103736 11.82300 4.897295 -0.6803350     5.797990 0.01 
1 1 1 -7  1  33 o 16.91023 1.786493  41.21336       8.312930 8.585260      -166.9 41.15691       11.90013 41.26716       11.61748 16.60325 2.654742 16.65450 2.580101 -0.5124283E-01 3.701970 0.01 
1 1 1 -7  1  34 o 32.75884 2.002983  155.6744       18.24465 23.16921      45.4   172.4287       26.22567 139.9610       25.39791 33.90553 2.793257 30.34017 3.036966 3.565365       4.126191 0.07 
1 1 1 -7  1  35 o 37.92373 1.882256  209.1771       19.88114 18.94846      -149.1 482.2043       37.34105 101.1626       23.48683 57.00934 2.349423 25.19597 3.425029 31.81336       4.153386 0.06 
1 1 1 -7  1  36 o 16.89794 2.236859  43.10480       10.30134 10.59309      -143.0 38.69117       14.64326 47.42918       14.49446 15.20533 3.516957 17.16215 3.138489 -1.956812      4.713714 0.02 
1 1 1 -7  1  37 o 18.60323 2.073723  52.01562       10.59525 16.62709      59.6   46.70470       14.93905 57.39086       15.02924 16.75625 3.308525 18.92403 2.937796 -2.167782      4.424588 0.03 
1 1 1 -7  2  1  o 340.5903 4.178492  16222.12       397.6150 27.58361      -117.6 16428.73       493.3634 15839.22       671.6302 342.6575 5.153424 336.2022 7.150211 6.455292       8.813812 0.37 
1 1 1 -7  2  2  o 413.3807 4.343192  23899.05       501.6145 96.29153      -94.6  24119.35       716.2293 23686.97       702.7431 415.0378 6.176658 411.3103 6.115277 3.727509       8.691820 0.83 
1 1 1 -7  2  3  o 186.4554 2.125574  4857.945       110.7292 110.1988      -75.6  4893.976       157.7739 4822.973       155.4416 187.1190 3.017910 185.7575 2.995092 1.361542       4.251866 0.66 
1 1 1 -7  2  4  o 137.9299 1.691652  2658.138       65.18993 42.37973      -159.7 2739.280       94.44350 2584.297       90.09511 140.0060 2.414430 135.9886 2.371307 4.017410       3.384165 0.25 
1 1 1 -7  2  5  o 109.2152 2.057510  1666.732       62.78212 92.47915      -133.3 0.000000       0.000000 1666.732       62.78212 ?        ?        109.2152 2.057510 ?              ?        0.41 
1 1 1 -7  2  6  o 207.6744 3.283103  6028.974       190.4926 168.1485      -87.9  0.000000       0.000000 6028.974       190.4926 ?        ?        207.6744 3.283103 ?              ?        0.80 
1 1 1 -7  2  7  o 83.60018 1.466129  976.4491       34.24446 55.05899      -45.0  992.4815       59.72346 968.5964       41.79789 84.23490 2.540615 83.26073 1.796815 0.9741669      3.111795 0.16 
1 1 1 -7  2  8  o 141.5874 1.725254  2800.880       68.24779 102.9588      105.5  2845.155       97.81527 2758.881       95.26899 142.6913 2.453569 140.5117 2.426769 2.179626       3.450972 0.40 
1 1 1 -7  2  9  o 351.9678 3.336226  17313.41       328.0720 262.0015      -63.2  16892.01       505.6089 17619.85       431.1612 347.5455 5.207056 355.0131 4.346948 -7.467651      6.783022 0.86 
1 1 1 -7  2  10 o 386.7873 3.649037  20908.38       394.3313 91.01827      170.2  21524.48       642.3566 20535.79       499.5344 392.3054 5.860587 383.2709 4.664968 9.034454       7.490555 0.49 
1 1 1 -7  2  11 o 352.9802 4.321539  17415.38       426.1864 94.96264      87.3   17623.68       528.2707 17027.06       721.2709 355.0316 5.325725 348.8278 7.400764 6.203796       9.117821 0.41 
1 1 1 -7  2  13 o 310.5765 2.977316  13478.92       258.3476 119.7665      -83.7  12891.62       317.6459 14626.58       444.0353 303.7071 3.743497 323.4405 4.913742 -19.73340      6.177267 0.46 
1 1 1 -7  2  14 o 389.1120 4.106386  21165.50       446.4216 179.6655      21.9   21266.65       634.1109 21066.10       628.5962 389.9055 5.820965 388.0649 5.797711 1.840668       8.215661 0.71 
1 1 1 -7  2  15 o 407.4455 3.500399  23205.17       398.4721 80.97983      -163.2 22751.95       551.8541 23698.87       575.9683 403.3293 4.897266 411.6256 5.008243 -8.296295      7.004693 0.49 
1 1 1 -7  2  16 o 254.9892 2.275380  9086.062       162.1013 56.02154      154.5  8993.271       226.7346 9183.079       231.8425 253.6408 3.199543 256.3013 3.237662 -2.660538      4.551871 0.26 
1 1 1 -7  2  17 o 154.5900 2.669409  3340.778       115.2942 27.71425      130.0  0.000000       0.000000 3340.778       115.2942 ?        ?        154.5900 2.669409 ?              ?        0.09 
1 1 1 -7  2  18 o 312.1551 3.008588  13629.44       262.3880 3.310445      88.3   12780.29       387.8884 14345.79       356.2701 302.0168 4.596897 320.0992 3.983676 -18.08231      6.082856 0.03 
1 1 1 -7  2  19 o 156.2635 1.548307  3412.776       67.59666 64.18894      -90.9  3478.527       96.75288 3350.077       94.47990 157.7227 2.195629 154.7840 2.184754 2.938690       3.097408 0.30 
1 1 1 -7  2  20 o 98.08591 1.476865  1344.764       40.47234 55.26527      168.9  1233.068       52.91231 1502.257       62.83006 93.90054 2.016870 103.6358 2.169936 -9.735237      2.962496 0.18 
1 1 1 -7  2  21 o 27.81051 1.281206  108.3265       9.928197 14.55322      52.8   117.0413       13.60628 98.40282       14.51933 28.88330 1.693525 26.45134 1.979009 2.431953       2.604707 0.01 
1 1 1 -7  2  22 o 99.62504 1.468879  1387.543       40.88511 23.27913      -120.3 1404.896       48.32978 1343.870       76.67236 100.2316 1.725834 97.90675 2.805844 2.324898       3.294126 0.09 
1 1 1 -7  2  23 o 94.27249 1.357611  1242.439       35.75783 35.14595      -28.0  1255.213       45.13682 1220.911       58.59547 94.73547 1.705327 93.39175 2.245664 1.343719       2.819777 0.11 
1 1 1 -7  2  24 o 127.1342 1.521954  2260.397       54.05986 56.59332      114.1  2261.552       70.21235 2258.716       84.71916 127.1186 1.976941 126.9847 2.387918 0.1338577      3.100072 0.24 
1 1 1 -7  2  25 o 83.74390 1.239962  980.5634       29.01166 33.68281      -87.3  975.4111       40.39241 986.0536       41.69600 83.48814 1.731666 83.93841 1.777964 -0.4502640     2.481899 0.10 
1 1 1 -7  2  26 o 64.45076 1.328295  581.0029       23.91847 9.941539      111.7  595.9962       37.19231 570.4286       31.23413 65.18973 2.044563 63.80810 1.753698 1.381626       2.693639 0.02 
1 1 1 -7  2  27 o 61.78621 1.496746  534.4108       25.83750 35.58739      -173.2 531.5016       46.40556 535.7178       31.10469 61.41265 2.711273 61.80646 1.803208 -0.3938141     3.256157 0.09 
1 1 1 -7  2  28 o 33.17817 1.521000  154.5718       14.06163 7.179252      -95.6  165.9612       19.65406 142.6281       20.12664 34.30974 2.059817 31.76219 2.283272 2.547548       3.075090 0.01 
1 1 1 -7  2  29 o 59.39494 1.340554  494.5100       22.24562 12.47313      148.1  485.7365       32.76825 502.0100       30.29700 58.70877 2.000666 59.73058 1.817597 -1.021816      2.703021 0.04 
1 1 1 -7  2  30 o 42.53283 1.382356  254.2237       16.40506 8.052529      122.7  250.7832       23.99802 257.2418       22.47711 42.09507 2.046618 42.67530 1.889868 -0.5802345     2.785722 0.02 
1 1 1 -7  2  31 o 21.87346 2.175737  68.59759       13.12030 16.24993      -33.4  69.67750       14.22285 62.43124       33.98655 22.00024 2.350284 19.70146 5.791351 2.298784       6.250087 0.03 
1 1 1 -7  2  32 f 13.57992 2.080673  26.88454       7.643129 4.587151      149.0  44.31490       11.38853 12.59974       10.30983 17.40990 2.405529 9.524620 3.240307 7.885277       4.035612 0.01 
1 1 1 -7  2  33 o 22.86496 1.948994  75.38713       12.33207 4.063908      45.0   90.33305       14.20953 29.77346       24.82367 25.00213 2.052239 13.89320 5.005131 11.10893       5.409531 0.01 
1 1 1 -7  2  34 o 15.37204 2.087279  34.82290       8.733051 17.19684      -149.9 35.38711       13.97402 34.46133       11.18668 14.90803 3.426821 15.01068 2.769413 -0.1026545     4.405990 0.02 
1 1 1 -7  2  35 o 11.06335 2.874404  19.32823       8.964128 19.98049      74.1   4.184402       12.82095 33.81138       12.53816 8.019749 3.372149 14.54107 3.175396 -6.521324      4.631903 0.02 
1 1 1 -7  2  36 o 8.922955 3.082770  12.08676       9.341035 13.67127      -37.4  5.052487       13.65707 18.27023       12.80454 8.217874 3.469283 10.59016 3.610972 -2.372285      5.007499 0.01 
1 1 1 -7  2  37 o 6.681937 2.894418  1.168893       9.960755 16.84222      -172.9 -14.43507      13.14755 22.19204       15.26076 5.834062 2.798455 11.29472 3.938195 -5.460659      4.831224 0.01 
1 1 1 -7  3  1  o 248.2329 3.138714  8613.126       217.6817 68.56030      134.7  8526.123       263.9614 8798.080       384.8612 246.9399 3.825942 250.7283 5.494016 -3.788452      6.694926 0.58 
1 1 1 -7  3  2  o 173.9947 2.015901  4230.227       97.99771 77.89767      -4.7   4219.974       138.4157 4240.530       138.7643 173.7616 2.851155 174.1843 2.851399 -0.4226990     4.032315 0.51 
1 1 1 -7  3  3  o 201.9310 2.271080  5698.093       128.1287 75.62590      169.1  5844.592       185.6638 5564.879       177.0459 204.4752 3.249943 199.5253 3.175975 4.949905       4.544111 0.55 
1 1 1 -7  3  4  o 91.04679 1.323497  1158.134       33.66654 52.85430      148.7  1164.693       47.91005 1151.735       47.31881 91.29910 1.878232 90.78991 1.865458 0.5091858      2.647204 0.21 
1 1 1 -7  3  5  o 149.1617 2.065918  3108.943       86.09565 47.18052      83.0   3053.642       147.2625 3137.661       106.1216 147.7896 3.566462 149.8388 2.534947 -2.049225      4.375569 0.29 
1 1 1 -7  3  6  o 249.5817 3.142337  8706.992       219.1172 36.39003      129.4  8998.601       391.8679 8574.343       264.2962 253.5665 5.531423 247.6377 3.820001 5.928879       6.722280 0.33 
1 1 1 -7  3  7  o 369.4643 4.505423  19090.26       465.0706 49.87479      -58.5  19593.73       827.1611 18857.53       562.3804 373.8679 7.918832 367.1065 5.483114 6.761353       9.631845 0.53 
1 1 1 -7  3  8  o 346.2642 3.284190  16757.63       317.7215 109.0505      68.6   16430.07       492.1224 16991.75       416.0492 342.7394 5.139233 348.6144 4.271580 -5.875061      6.682673 0.71 
1 1 1 -7  3  9  o 485.6535 4.534823  32974.15       615.3153 82.42490      -44.1  33406.80       986.3784 32698.53       787.2772 488.5353 7.226646 483.4963 5.828055 5.038971       9.283891 0.60 
1 1 1 -7  3  10 o 150.6336 1.615938  3170.015       68.00757 77.30621      -3.3   2968.317       101.6751 3333.308       91.48447 145.7541 2.496797 154.4598 2.119927 -8.705765      3.275376 0.18 
1 1 1 -7  3  11 o 131.0580 1.468708  2399.588       53.77863 46.81580      -19.3  2551.001       72.47377 2214.057       80.22437 135.1264 1.919685 125.8835 2.281007 9.242844       2.981306 0.08 
1 1 1 -7  3  12 o 79.10113 1.260405  874.1155       27.85503 185.2818      108.8  880.3943       31.84166 853.6448       57.49382 79.38410 1.435659 78.11803 2.638047 1.266068       3.003400 0.20 
1 1 1 -7  3  13 f 445.4064 3.809912  27728.31       474.1134 210.3347      -95.7  27849.09       673.1511 27609.42       667.8753 446.2564 5.399048 444.3337 5.379913 1.922699       7.621889 0.79 
1 1 1 -7  3  14 o 364.9106 3.155187  18609.54       321.6788 191.6558      65.4   19007.09       464.0730 18241.88       446.2927 368.7074 4.504988 361.2148 4.422251 7.492554       6.312782 0.72 
1 1 1 -7  3  15 o 200.1627 2.025442  5598.082       113.2697 117.3348      20.4   5500.173       143.6379 5759.091       184.1980 198.3911 2.591409 202.9868 3.247926 -4.595718      4.155048 0.38 
1 1 1 -7  3  16 o 43.77594 2.251701  268.5066       27.44702 139.4848      -132.9 268.5066       27.44702 0.000000       0.000000 43.77594 2.251701 ?        ?        ?              ?        0.12 
1 1 1 -7  3  17 o 96.65946 1.452904  1305.462       39.23667 65.59382      -147.6 1414.348       56.84940 1206.409       54.22187 100.5995 2.022643 92.90926 2.088837 7.690247       2.907632 0.14 
1 1 1 -7  3  18 o 271.1632 2.409151  10280.57       182.5180 23.60841      104.3  10257.94       257.3466 10303.48       258.8992 270.7484 3.402057 271.3470 3.415033 -0.5985413     4.820419 0.16 
1 1 1 -7  3  19 f 213.8463 1.969971  6393.563       117.6989 83.42497      -97.9  6191.146       161.3306 6623.888       172.0929 210.3521 2.745106 217.5684 2.831107 -7.216263      3.943447 0.50 
1 1 1 -7  3  20 f 119.2098 1.607832  1986.595       53.55047 105.5792      24.9   1782.222       70.47588 2265.782       82.37155 112.8746 2.234774 127.2630 2.316670 -14.38845      3.218878 0.40 
1 1 1 -7  3  21 o 94.11729 1.187593  1237.970       31.22828 6.141491      11.2   1220.805       43.23349 1256.695       45.15613 93.44321 1.656005 94.80440 1.704816 -1.361191      2.376710 0.02 
1 1 1 -7  3  22 o 76.97212 1.132834  828.0313       24.36186 56.40918      -121.3 817.1785       33.76730 839.8126       35.18198 76.44944 1.580925 77.49901 1.624850 -1.049568      2.267038 0.16 
1 1 1 -7  3  23 o 68.86302 1.320258  662.9259       25.40129 8.576288      142.8  681.2681       30.70342 623.1417       45.21866 69.79861 1.574451 66.66345 2.431910 3.135155       2.897081 0.02 
1 1 1 -7  3  24 o 121.3427 1.375862  2058.766       46.64441 17.36499      6.6    2085.426       65.90717 2032.011       66.02331 122.0714 1.932448 120.4947 1.961185 1.576736       2.753289 0.07 
1 1 1 -7  3  25 o 80.61095 1.705247  909.3275       38.40538 36.77042      -6.2   1012.915       76.73923 874.7123       44.36050 84.82603 3.243984 79.00967 2.011215 5.816353       3.816859 0.10 
1 1 1 -7  3  26 o 138.1344 1.517202  2669.979       58.55393 9.247304      68.8   2668.606       81.85567 2671.419       83.79387 137.9889 2.123215 138.0510 2.172510 -0.6214905E-01 3.037737 0.05 
1 1 1 -7  3  27 o 86.33312 1.297764  1042.898       31.30286 37.62845      160.8  1085.333       44.49663 1001.320       44.04468 88.00457 1.809719 84.52157 1.865156 3.483002       2.598824 0.13 
1 1 1 -7  3  28 o 46.86877 1.549543  308.2182       20.26286 22.17303      114.4  287.9637       37.07576 316.8447       24.19613 45.03570 2.963069 47.48046 1.827392 -2.444763      3.481255 0.05 
1 1 1 -7  3  29 o 54.62799 1.684458  419.5957       25.67834 16.79953      -15.6  403.8213       30.40899 458.7971       47.93755 53.50982 2.037756 56.72037 3.036067 -3.210552      3.656521 0.05 
1 1 1 -7  3  30 o 23.36848 2.075098  77.74041       13.40742 15.35513      32.1   76.95771       14.59639 81.96613       33.91542 23.20463 2.280883 22.94272 5.384161 0.2619095      5.847360 0.02 
1 1 1 -7  3  31 o 53.12344 1.377898  397.2472       20.43372 9.034430      -83.8  385.7077       30.37928 406.7813       27.61358 52.08839 2.091750 53.59645 1.846823 -1.508053      2.790372 0.03 
1 1 1 -7  3  32 o 26.05112 1.472174  96.16065       10.67150 5.986549      -131.6 81.66789       15.10557 110.6006       15.07803 23.75306 2.305128 27.80060 1.953681 -4.047535      3.021669 0.01 
1 1 1 -7  3  33 o 15.25218 1.994372  33.89463       8.295240 23.63179      35.5   46.55898       13.41074 26.04638       10.55718 17.59857 2.822910 13.03298 2.966197 4.565582       4.094770 0.03 
1 1 1 -7  3  34 o 22.56113 1.538582  72.93718       9.640192 12.01740      -98.6  54.53755       13.57810 91.63905       13.68916 19.03247 2.623171 25.10890 1.967055 -6.076437      3.278770 0.02 
1 1 1 -7  3  35 o 9.122895 2.955913  12.71394       8.604685 12.76511      102.9  -3.383333      11.95297 30.02910       12.39689 6.720349 3.026234 13.61541 3.294853 -6.895056      4.473718 0.01 
1 1 1 -7  3  36 f 14.19782 3.395919  33.56351       13.28912 7.478783      44.2   48.57392       19.13364 19.57451       18.47118 16.54235 4.147966 11.08510 4.252976 5.457259       5.940828 0.01 
1 1 1 -7  3  37 o 13.64486 2.695495  29.64801       9.911238 14.91792      -62.7  26.90653       14.07485 32.34458       13.95908 12.35848 3.749635 13.64602 3.607217 -1.287539      5.203054 0.02 
1 1 1 -7  4  1  o 209.2533 2.349272  6118.825       137.3461 60.71845      100.5  6159.209       195.4316 6079.414       193.0636 209.9079 3.332386 208.5445 3.313530 1.363388       4.699391 0.46 
1 1 1 -7  4  2  f 210.2693 2.719389  6179.146       159.7563 71.68501      86.5   6221.436       196.9259 6097.736       273.2287 210.9634 3.341065 208.7869 4.683949 2.176422       5.753442 0.53 
1 1 1 -7  4  3  o 327.4834 4.024170  14996.67       368.1938 164.5390      172.7  14953.11       635.8282 15018.65       451.6204 326.6807 6.966354 327.6407 4.933611 -0.9599915     8.536428 0.88 
1 1 1 -7  4  4  o 117.7142 1.766348  1936.077       58.09194 57.88327      -180.0 1993.748       103.5136 1909.564       70.18651 119.3900 3.105901 116.8999 2.148961 2.490021       3.776858 0.28 
1 1 1 -7  4  5  f 105.8819 1.432508  1566.312       42.37693 110.3066      9.9    1559.533       59.90993 1573.101       59.95016 105.6459 2.029716 106.1045 2.022300 -0.4586334     2.865213 0.41 
1 1 1 -7  4  6  f 158.3117 1.870377  3501.808       82.72805 147.4763      147.7  3524.760       117.6664 3479.372       116.3352 158.8138 2.651878 157.7883 2.638916 1.025543       3.741168 0.63 
1 1 1 -7  4  7  o 367.1489 3.893459  18844.84       399.3822 120.4884      75.3   17732.46       529.8483 20308.41       607.7567 356.0311 5.326632 380.9745 5.709828 -24.94339      7.808659 0.78 
1 1 1 -7  4  8  o 79.76279 1.763945  888.8697       39.30938 20.25333      143.7  0.000000       0.000000 888.8697       39.30938 ?        ?        79.76279 1.763945 ?              ?        0.03 
1 1 1 -7  4  9  o 394.3322 4.148643  21735.48       457.0661 134.6328      -149.5 21618.03       908.5833 21775.28       528.8555 392.9095 8.276779 394.6525 4.796355 -1.743011      9.566092 0.67 
1 1 1 -7  4  10 o 542.7937 5.649560  41199.12       856.7621 141.4540      62.8   41812.79       1230.928 40622.44       1193.240 546.5364 8.061257 538.7188 7.927839 7.817627       11.30639 0.72 
1 1 1 -7  4  11 o 225.6306 2.534735  7113.189       159.7870 125.5601      4.3    8983.492       277.9877 6190.353       195.2683 253.5289 3.924526 210.4710 3.320692 43.05789       5.140904 0.35 
1 1 1 -7  4  12 o 109.2719 2.106741  1668.256       64.31769 37.73399      16.9   0.000000       0.000000 1668.256       64.31769 ?        ?        109.2719 2.106741 ?              ?        0.06 
1 1 1 -7  4  13 o 287.0441 2.528801  11512.85       202.8029 43.30272      -117.8 11175.16       277.4515 11900.27       297.1767 282.7713 3.511890 291.7958 3.645229 -9.024506      5.061726 0.18 
1 1 1 -7  4  14 o 289.0633 3.119925  11677.59       251.9695 121.6911      -157.5 12054.84       299.2876 10759.36       466.9237 293.6723 3.647665 277.3035 6.026702 16.36880       7.044615 0.50 
1 1 1 -7  4  15 o 340.9229 4.190368  16252.24       399.1344 45.60607      173.8  15984.36       678.1813 16394.20       493.6907 337.7848 7.186127 342.3230 5.161881 -4.538239      8.847905 0.26 
1 1 1 -7  4  16 o 196.4883 2.236923  5395.389       122.8001 149.1890      21.2   5792.009       184.9917 5082.938       164.1936 203.5383 3.253085 190.6809 3.082041 12.85741       4.481243 0.51 
1 1 1 -7  4  17 o 110.2855 1.236832  1699.384       38.11010 34.94017      -80.3  1673.946       52.77573 1727.103       55.09038 109.4482 1.725897 111.1713 1.773667 -1.723183      2.474796 0.09 
1 1 1 -7  4  18 o 61.62704 1.157344  530.6602       19.92712 26.32675      127.9  587.0135       25.45678 441.4923       32.02197 64.81342 1.405814 56.16156 2.044199 8.651867       2.480940 0.04 
1 1 1 -7  4  19 o 128.6407 1.359901  2312.697       48.87608 37.27614      43.0   2285.010       68.04410 2342.208       70.25117 127.8427 1.905038 129.4308 1.942698 -1.588058      2.720890 0.16 
1 1 1 -7  4  20 o 134.5257 1.744983  2530.226       65.58546 28.62101      -95.5  2405.414       87.96959 2686.422       98.40970 131.1162 2.401405 138.5500 2.542263 -7.433823      3.497119 0.14 
1 1 1 -7  4  21 o 58.41753 1.069641  476.8988       17.45790 28.04397      -40.5  488.7647       24.20313 464.0294       25.20577 59.13035 1.465043 57.59053 1.567986 1.539818       2.145911 0.06 
1 1 1 -7  4  22 o 47.77200 1.118701  318.9535       14.93132 49.79364      156.4  307.2753       20.45812 332.2648       21.84189 46.85291 1.565050 48.72036 1.606806 -1.867443      2.243035 0.09 
1 1 1 -7  4  23 o 132.3453 1.428515  2448.905       52.82069 54.33607      -43.1  2422.283       73.19511 2477.834       76.30114 131.5705 1.991190 133.0637 2.052393 -1.493179      2.859572 0.24 
1 1 1 -7  4  24 o 80.98754 1.593059  917.4150       36.04633 12.67984      62.1   881.9278       45.16420 979.6863       59.82771 79.34775 2.038961 83.56805 2.565464 -4.220299      3.277036 0.04 
1 1 1 -7  4  25 o 47.57132 1.229001  316.6378       16.32091 10.60138      151.6  295.2559       22.55103 340.1560       23.65073 45.89629 1.761917 49.27096 1.720718 -3.374672      2.462767 0.02 
1 1 1 -7  4  26 o 62.10045 1.256328  539.3652       21.79760 17.58605      -26.8  531.0795       30.07113 548.5389       31.64173 61.56281 1.750094 62.56045 1.812205 -0.9976463     2.519309 0.04 
1 1 1 -7  4  27 f 59.56752 1.252906  496.4632       20.85157 37.58882      54.4   496.0534       29.37349 496.8795       29.60501 59.47010 1.769822 59.51794 1.782363 -0.4784393E-01 2.511790 0.09 
1 1 1 -7  4  28 o 27.07038 1.510201  103.0242       11.37666 32.12216      -155.8 124.1180       16.84896 85.34874       15.42345 29.64831 2.046611 24.52251 2.277174 5.125805       3.061721 0.04 
1 1 1 -7  4  29 o 60.37077 1.896628  513.3850       31.95071 23.83973      -117.6 498.6878       42.15410 533.2280       48.98071 59.30137 2.550237 61.20308 2.872462 -1.901707      3.841191 0.08 
1 1 1 -7  4  30 o 68.58564 1.276102  660.0718       24.45284 45.91662      33.6   653.6315       33.91587 667.0438       35.28800 68.08237 1.784564 68.75807 1.838580 -0.6757050     2.562234 0.20 
1 1 1 -7  4  31 o 55.75993 1.362093  437.4303       21.21973 27.95585      -86.8  464.7043       32.21286 416.5229       28.20365 57.19643 2.018976 54.21295 1.864827 2.983479       2.748426 0.11 
1 1 1 -7  4  32 o 6.269668 2.444288  3.646932       6.173890 22.92388      62.1   2.356595       10.87587 4.260443       7.499347 7.461673 3.119536 6.845370 2.686524 0.6163025      4.116906 0.01 
1 1 1 -7  4  33 o 9.539586 2.493310  13.75071       6.718194 5.126823      141.8  16.26434       9.900568 11.60558       9.146135 10.35455 3.145490 9.029477 3.052158 1.325071       4.382896 0.00 
1 1 1 -7  4  34 f 7.880610 2.623671  8.930556       6.760676 11.18518      145.4  16.34653       10.12111 2.955601       9.084716 10.27703 3.191176 6.928181 2.870022 3.348854       4.291926 0.01 
1 1 1 -7  4  35 o 12.18475 2.641616  23.11296       8.733072 18.86430      -45.0  19.32781       12.15106 27.15713       12.55995 10.94813 3.509518 12.86374 3.431493 -1.915607      4.908346 0.02 
1 1 1 -7  4  36 o 7.545059 2.992659  6.278808       9.394877 14.49107      -120.6 12.51011       13.75967 0.8367807      12.85876 9.462130 3.660072 7.424093 3.251022 2.038036       4.895434 0.01 
1 1 1 -7  4  37 o 8.061169 3.021373  9.046077       9.192325 12.50795      97.4   8.465379       13.00333 9.626163       12.99649 8.530491 3.472497 8.730419 3.500832 -0.1999283     4.930929 0.01 
1 1 1 -7  5  1  o 198.5085 2.246366  5506.298       124.5864 123.7086      -149.1 5584.168       178.5732 5432.448       173.9031 199.8788 3.197707 197.1461 3.157244 2.732651       4.493720 0.64 
1 1 1 -7  5  2  o 134.1106 1.923870  2513.042       72.08582 69.73648      -126.1 2455.900       122.5431 2543.278       89.14011 132.5496 3.309022 134.9077 2.364970 -2.358124      4.067274 0.32 
1 1 1 -7  5  3  o 200.6215 3.204762  5625.946       179.6321 140.4849      -50.2  5603.119       253.5433 5648.952       254.5360 200.1541 4.533950 200.9711 4.533198 -0.8169708     6.411442 0.71 
1 1 1 -7  5  4  o 128.7310 1.620021  2315.329       58.26596 70.28732      -174.8 2336.292       83.11377 2295.071       81.70529 129.3026 2.300673 128.1571 2.281900 1.145462       3.240396 0.31 
1 1 1 -7  5  5  o 133.3958 1.656697  2486.170       61.74421 60.79632      -108.0 2491.691       87.62667 2480.726       87.01555 133.5337 2.348738 133.2398 2.337503 0.2939301      3.313683 0.27 
1 1 1 -7  5  6  o 104.4973 1.423680  1525.580       41.56505 73.35671      -24.7  1493.667       58.08765 1559.065       59.50157 103.3933 2.010853 105.6325 2.016137 -2.239166      2.847514 0.23 
1 1 1 -7  5  7  o 127.0934 1.433237  2256.660       50.89230 49.07839      -92.8  2216.192       79.46917 2284.795       66.26266 125.9404 2.258515 127.8794 1.854631 -1.939041      2.922421 0.16 
1 1 1 -7  5  8  o 522.7874 4.874291  38213.41       711.9465 157.0865      -153.7 39280.09       1158.985 37566.96       902.2436 529.6628 7.831905 518.2010 6.231817 11.46179       10.00871 0.82 
1 1 1 -7  5  10 o 452.9901 4.739784  28685.39       599.8713 244.6790      -19.3  29581.56       1238.839 28410.91       685.6094 459.5086 9.649627 450.7675 5.443941 8.741119       11.07934 0.81 
1 1 1 -7  5  11 o 249.4535 2.062643  8693.998       143.7555 215.5432      -84.0  8728.914       191.0988 8648.482       218.1853 249.9409 2.736590 248.7773 3.139091 1.163666       4.164471 0.59 
1 1 1 -7  5  12 o 156.2627 1.414027  3411.318       61.73392 105.7108      -31.3  3347.530       80.37363 3503.095       96.40714 154.7909 1.858478 158.3431 2.179210 -3.552261      2.864070 0.22 
1 1 1 -7  5  13 o 231.4262 2.298618  7483.364       148.6244 35.21178      75.9   8271.628       256.9792 7087.175       182.1852 243.2664 3.780987 225.2029 2.895532 18.06345       4.762348 0.12 
1 1 1 -7  5  14 o 68.40051 1.697626  653.6696       32.44234 57.52088      39.3   653.6696       32.44234 0.000000       0.000000 68.40051 1.697626 ?        ?        ?              ?        0.07 
1 1 1 -7  5  15 o 234.2162 2.978801  7667.389       194.9258 20.45224      -136.5 7667.389       194.9258 0.000000       0.000000 234.2162 2.978801 ?        ?        ?              ?        0.09 
1 1 1 -7  5  16 o 69.71211 1.149455  678.9634       22.38778 106.9538      -30.1  730.1292       28.53603 597.0550       36.10509 72.28902 1.412897 65.33482 1.980225 6.954193       2.432605 0.16 
1 1 1 -7  5  17 o 221.6848 2.220939  6869.330       137.5572 125.9034      113.3  7177.157       183.9088 6478.423       207.2461 226.5489 2.905559 215.1935 3.447040 11.35535       4.508254 0.57 
1 1 1 -7  5  18 o 52.79633 1.114631  389.4778       16.44167 24.05023      14.2   407.0756       25.48840 376.9368       21.51691 53.94172 1.693344 51.91380 1.485021 2.027920       2.252266 0.03 
1 1 1 -7  5  19 o 68.62557 1.352505  658.1792       25.93198 102.9451      -118.8 768.5760       37.13697 553.1281       36.22670 74.14553 1.792713 62.85876 2.065581 11.28677       2.735040 0.24 
1 1 1 -7  5  20 o 137.2538 1.426084  2633.195       54.68654 35.78785      110.2  2618.153       76.26703 2649.114       78.45632 136.8231 1.995109 137.6261 2.040405 -0.8030090     2.853719 0.17 
1 1 1 -7  5  21 o 70.34375 1.416246  691.7054       27.83397 21.54719      9.0    710.8422       37.57040 668.4240       41.43980 71.26679 1.888560 69.08655 2.149523 2.180244       2.861312 0.05 
1 1 1 -7  5  22 o 73.86914 1.241371  762.7112       25.61979 18.99869      108.7  757.6635       38.76652 766.6254       34.13711 73.57206 1.887521 74.04189 1.650207 -0.4698257     2.507174 0.05 
1 1 1 -7  5  23 o 190.3251 2.235919  5071.334       118.8949 44.83834      103.0  4875.515       225.1056 5147.096       140.0186 186.0567 4.330421 191.6647 2.614766 -5.607986      5.058611 0.28 
1 1 1 -7  5  24 f 24.08584 1.496435  81.44689       10.02029 35.06194      -26.8  69.52605       14.34444 92.80758       14.00336 22.15388 2.353486 25.67464 1.967150 -3.520760      3.067340 0.03 
1 1 1 -7  5  25 o 99.61479 1.508924  1388.236       41.99544 80.48888      -178.5 1383.437       49.70646 1400.207       78.50003 99.41293 1.789613 99.82308 2.817492 -0.4101563     3.337810 0.28 
1 1 1 -7  5  26 f 49.87943 1.353134  348.3140       18.83960 29.68286      -64.8  351.7535       24.81185 343.6311       28.95092 50.08604 1.775904 49.46671 2.099555 0.6193314      2.749903 0.06 
1 1 1 -7  5  27 o 31.45793 1.421424  138.8206       12.46066 49.68763      -27.8  156.0796       18.11864 123.3322       17.16415 33.30138 1.956001 29.57152 2.090968 3.729860       2.863230 0.07 
1 1 1 -7  5  28 o 75.10724 1.464134  790.6508       30.72369 6.182702      38.5   804.5391       36.56923 757.3235       56.64897 75.71464 1.728722 73.14262 2.777156 2.572014       3.271250 0.02 
1 1 1 -7  5  29 o 58.94403 1.262065  487.0204       20.78415 24.56894      48.8   488.0101       29.13740 485.9953       29.65593 58.87986 1.773244 58.74902 1.808914 0.1308403      2.533093 0.09 
1 1 1 -7  5  30 o 17.00415 2.284091  41.69616       10.57705 34.31394      -98.8  6.818518       28.60530 47.21989       11.38385 12.03470 5.047188 18.10903 2.301954 -6.074330      5.547350 0.04 
1 1 1 -7  5  31 o 21.02593 1.687319  62.85091       9.828900 19.39661      130.5  59.44958       15.82814 64.98569       12.53959 20.10717 2.901354 21.27250 2.138860 -1.165331      3.604522 0.03 
1 1 1 -7  5  32 o 22.63319 1.533235  72.82384       9.638162 6.187344      35.1   69.30225       14.28752 75.76468       13.05637 21.81072 2.383387 22.93101 2.059852 -1.120291      3.150163 0.01 
1 1 1 -7  5  33 o 18.20687 1.743634  47.74302       8.761296 15.13632      -81.1  39.04540       12.17016 57.09981       12.62292 16.06098 2.814694 19.70434 2.338455 -3.643362      3.659354 0.02 
1 1 1 -7  5  34 o 13.73535 2.161204  28.09978       8.019963 14.13258      -172.4 32.31176       11.71975 24.39029       10.99846 14.37457 3.014618 12.40262 3.164201 1.971948       4.370365 0.02 
1 1 1 -7  5  35 o 11.74678 3.048040  22.15700       10.08851 11.39709      121.5  21.19096       12.24436 24.19916       17.80254 11.37407 3.506291 12.02251 4.248710 -0.6484375     5.508685 0.01 
1 1 1 -7  5  36 o 15.65170 3.226778  40.15445       13.64136 21.37594      -45.9  55.03544       19.68839 26.41487       18.91825 17.65942 4.073476 12.19590 4.372417 5.463512       5.975888 0.03 
1 1 1 -7  5  37 o 8.320957 3.298904  8.726792       11.41114 12.20011      -176.0 -15.00658      23.19162 16.30810       13.10760 7.970855 3.793997 10.01412 3.633005 -2.043270      5.252917 0.01 
1 1 1 -7  6  1  o 333.5988 5.021741  15565.25       468.0472 130.0616      -173.0 0.000000       0.000000 15565.25       468.0472 ?        ?        333.5988 5.021741 ?              ?        0.77 
1 1 1 -7  6  2  o 269.8230 3.380260  10176.32       254.8237 79.14854      43.8   10348.77       449.5583 10094.68       309.3143 271.9369 5.917075 268.7006 4.120222 3.236328       7.210271 0.56 
1 1 1 -7  6  3  o 531.9569 5.542904  39593.13       823.8054 114.3240      27.1   40182.36       1183.520 39039.32       1147.394 535.4625 7.911078 527.8192 7.780660 7.643250       11.09612 0.86 
1 1 1 -7  6  4  o 88.02480 1.313844  1082.501       32.31170 109.8927      154.5  1065.576       45.50260 1099.717       45.89116 87.33012 1.864925 88.71821 1.851422 -1.388084      2.627871 0.28 
1 1 1 -7  6  5  o 160.7371 2.188809  3610.028       98.29578 114.0027      -129.6 3591.559       120.0668 3647.565       171.1706 160.3164 2.680614 161.5343 3.792745 -1.217880      4.644417 0.46 
1 1 1 -7  6  6  o 238.6663 3.025756  7960.354       201.7603 150.5297      -41.2  8557.455       374.5244 7716.219       239.4808 247.3490 5.419499 234.9572 3.648137 12.39186       6.532984 0.62 
1 1 1 -7  6  7  o 306.2283 3.785880  13107.08       323.9090 133.9435      -116.9 13033.84       557.6528 13144.37       397.9151 305.2082 6.539687 306.6218 4.644902 -1.413666      8.021386 0.61 
1 1 1 -7  6  8  o 171.4738 1.997162  4108.037       95.68015 83.72588      4.4    4602.425       211.8729 3981.385       107.2378 181.4579 4.179157 168.8065 2.273777 12.65144       4.757669 0.23 
1 1 1 -7  6  9  o 503.8700 6.072795  35507.25       854.9052 79.38719      -5.9   0.000000       0.000000 35507.25       854.9052 ?        ?        503.8700 6.072795 ?              ?        0.48 
1 1 1 -7  6  10 o 231.9783 2.956769  7519.597       191.6353 71.96749      7.1    0.000000       0.000000 7519.597       191.6353 ?        ?        231.9783 2.956769 ?              ?        0.21 
1 1 1 -7  6  11 o 252.0813 3.891495  8881.437       274.0741 138.5023      -139.3 0.000000       0.000000 8881.437       274.0741 ?        ?        252.0813 3.891495 ?              ?        0.43 
1 1 1 -7  6  12 o 263.2192 2.864069  9681.622       210.6259 132.9176      -174.5 10094.78       437.7578 9557.162       240.2651 268.6483 5.832288 261.5092 3.288462 7.139099       6.695489 0.46 
1 1 1 -7  6  13 o 262.7350 2.340153  9645.340       171.7802 45.80377      142.5  10467.92       261.9086 9024.354       227.5635 273.6728 3.425370 254.1107 3.205302 19.56207       4.691174 0.18 
1 1 1 -7  6  14 o 252.2757 2.258884  8892.941       159.2136 83.17934      27.8   9238.263       232.4030 8587.537       218.5583 257.0917 3.235510 247.8751 3.155902 9.216599       4.519762 0.34 
1 1 1 -7  6  15 o 450.8295 4.228067  28427.23       532.5557 52.81662      84.0   28127.52       678.9474 28906.51       858.5799 448.2710 5.421066 454.1829 6.766112 -5.911835      8.669961 0.41 
1 1 1 -7  6  16 o 251.3653 3.174307  8835.230       222.9283 42.68425      166.0  8835.230       222.9283 0.000000       0.000000 251.3653 3.174307 ?        ?        ?              ?        0.23 
1 1 1 -7  6  17 o 200.9416 2.046862  5643.781       114.9130 105.6621      161.6  5833.355       151.7272 5388.760       175.9796 204.2482 2.658853 196.2670 3.209255 7.981186       4.167591 0.48 
1 1 1 -7  6  18 o 59.40574 1.142644  493.1146       18.96488 64.30507      71.7   539.4456       23.78423 412.2319       31.42544 62.13039 1.370169 54.26020 2.076785 7.870197       2.488052 0.11 
1 1 1 -7  6  19 o 87.16557 1.924067  1062.391       46.85717 96.51470      -147.6 1062.391       46.85717 0.000000       0.000000 87.16557 1.924067 ?        ?        ?              ?        0.28 
1 1 1 -7  6  20 o 94.19975 1.296183  1240.216       34.11355 58.79430      101.2  1290.665       54.09719 1206.911       43.95453 96.06253 2.015625 92.90990 1.693288 3.152634       2.632484 0.20 
1 1 1 -7  6  21 o 43.52585 1.086704  264.7596       13.21507 78.29644      -148.3 246.4264       17.76351 287.4820       19.77589 41.95637 1.517876 45.31838 1.564236 -3.362015      2.179629 0.12 
1 1 1 -7  6  22 o 76.65703 2.281854  823.2866       48.81654 22.40862      163.4  0.000000       0.000000 823.2866       48.81654 ?        ?        76.65703 2.281854 ?              ?        0.06 
1 1 1 -7  6  23 o 55.49483 1.346596  430.5710       20.87857 36.32589      42.0   470.8818       31.50337 398.9976       27.88089 57.97583 1.947674 53.36814 1.872783 4.607681       2.701990 0.07 
1 1 1 -7  6  24 o 34.66600 1.258680  168.2414       12.17050 26.70695      -64.9  174.7956       17.03486 161.4078       17.39412 35.30216 1.732427 33.91056 1.842858 1.391605       2.529314 0.03 
1 1 1 -7  6  25 o 92.48666 1.263588  1196.203       32.65092 27.42617      -150.1 1166.681       44.15296 1231.830       48.50387 91.29535 1.731013 93.79628 1.850887 -2.500931      2.534204 0.09 
1 1 1 -7  6  26 o 22.09733 1.694318  68.77550       10.38054 37.59191      -153.1 72.40067       14.91484 65.36971       14.45650 22.58570 2.400318 21.43946 2.457837 1.146242       3.435476 0.03 
1 1 1 -7  6  27 o 59.81303 1.463642  500.9958       24.45916 25.28126      -57.7  508.3983       28.54766 480.5612       47.43123 60.20407 1.698902 58.29763 2.921385 1.906448       3.379461 0.07 
1 1 1 -7  6  28 o 16.70958 1.880986  39.72070       8.628989 40.16946      56.8   42.10211       13.51904 38.08348       11.20938 17.00303 2.952903 16.23305 2.555984 0.7699833      3.905469 0.04 
1 1 1 -7  6  29 o 16.62304 1.805165  39.33295       8.249302 42.58160      137.5  49.46362       12.80862 32.15241       10.78355 18.51676 2.542957 14.82865 2.702387 3.688116       3.710731 0.04 
1 1 1 -7  6  30 o 20.55600 1.716018  59.95987       9.765503 32.81374      -96.3  59.20132       16.10802 60.40069       12.27943 20.12481 2.952599 20.53685 2.173020 -0.4120426     3.666041 0.04 
1 1 1 -7  6  31 o 31.57970 3.053590  146.0003       26.60627 16.09233      114.2  160.7029       44.85883 138.0214       33.04631 31.84713 5.222439 30.20754 4.014908 1.639585       6.587363 0.04 
1 1 1 -7  6  32 o 24.10594 1.460055  82.49976       9.787300 19.17268      -49.0  87.24229       14.65325 78.67983       13.15096 24.56437 2.156975 23.36295 2.035026 1.201422       2.965446 0.04 
1 1 1 -7  6  33 o 17.63589 2.241119  45.75117       10.79360 4.222085      133.4  49.17286       12.48229 35.60931       21.48980 18.17448 2.526438 14.63857 4.664520 3.535918       5.304775 0.01 
1 1 1 -7  6  34 o 8.151695 3.125136  7.942196       9.968297 7.998170      102.8  7.942196       9.968297 0.000000       0.000000 8.151695 3.125136 ?        ?        ?              ?        0.01 
1 1 1 -7  6  35 o 12.58780 2.623526  24.72283       8.927092 19.33266      -99.7  18.16990       12.34672 31.90129       12.92259 10.62290 3.545816 13.93469 3.358882 -3.311788      4.884148 0.02 
1 1 1 -7  6  36 o 14.48125 2.537613  32.68729       9.892943 9.947206      79.2   26.09101       14.18154 38.94014       13.80743 12.24866 3.773046 15.30770 3.323884 -3.059044      5.028328 0.01 
1 1 1 -7  7  1  o 369.0011 4.509910  19036.50       464.9501 143.4252      100.5  19038.00       806.4781 19035.76       569.0362 368.7157 7.828708 368.9196 5.520741 -0.2038269     9.579522 0.73 
1 1 1 -7  7  2  o 496.1290 5.178960  34423.65       717.8737 130.6758      -43.0  34925.55       1030.950 33951.25       1000.201 499.4430 7.388237 492.4453 7.269735 6.997711       10.36509 0.83 
1 1 1 -7  7  3  o 260.6609 2.836454  9494.684       206.5677 96.20580      132.8  9610.961       295.8390 9384.059       288.5586 262.2062 4.038329 259.0948 3.986249 3.111359       5.674354 0.53 
1 1 1 -7  7  4  o 575.9556 5.990169  46409.12       963.9153 82.20277      11.4   46962.20       1381.325 45884.17       1345.735 578.9343 8.539962 572.2756 8.416734 6.658691       11.99051 0.71 
1 1 1 -7  7  5  o 327.4143 3.490184  14982.45       319.2690 31.16712      174.3  15333.74       462.1567 14661.75       441.5753 331.1479 4.995241 323.8175 4.880829 7.330414       6.983905 0.20 
1 1 1 -7  7  6  o 398.5698 8.405845  22248.24       936.0447 115.4839      -81.9  22248.24       936.0447 0.000000       0.000000 398.5698 8.405845 ?        ?        ?              ?        0.64 
1 1 1 -7  7  7  o 209.6671 2.346998  6142.151       137.4846 155.0015      -129.6 6169.277       195.4199 6115.567       193.4600 210.1102 3.328977 209.1940 3.310024 0.9161835      4.694502 0.46 
1 1 1 -7  7  8  o 399.6623 3.761234  22323.34       419.9856 235.8870      14.1   22719.67       676.6228 22074.93       535.6676 403.0562 6.008557 397.3757 4.824844 5.680511       7.705964 0.78 
1 1 1 -7  7  9  o 317.3164 3.030171  14069.86       268.6399 136.0971      -157.8 14482.69       437.8047 13820.56       340.2177 321.8654 4.868502 314.4641 3.872353 7.401215       6.220726 0.49 
1 1 1 -7  7  10 o 243.4218 3.769027  8281.356       256.3301 183.7096      -158.9 0.000000       0.000000 8281.356       256.3301 ?        ?        243.4218 3.769027 ?              ?        0.52 
1 1 1 -7  7  11 o 80.67033 1.175865  909.1380       26.50221 133.1285      175.3  869.4346       42.39616 934.6035       33.95379 78.88590 1.923607 81.79113 1.485837 -2.905228      2.430633 0.15 
1 1 1 -7  7  12 o 352.8774 3.344260  17402.88       329.7120 96.86204      -178.6 17176.78       513.4995 17561.49       430.0792 350.4640 5.244279 354.4277 4.343201 -3.963684      6.809248 0.46 
1 1 1 -7  7  13 o 280.5038 2.476843  10994.66       194.1100 32.22064      120.3  10798.89       268.9235 11207.59       280.4662 277.9575 3.462896 283.1647 3.545117 -5.207214      4.955755 0.15 
1 1 1 -7  7  14 o 91.49854 1.236141  1169.627       31.60042 115.1371      -34.4  1188.236       39.97323 1138.618       51.60004 92.22121 1.551413 90.27061 2.045940 1.950600       2.567636 0.18 
1 1 1 -7  7  15 o 108.0853 1.337026  1632.211       40.37545 159.9654      168.3  1602.481       50.52786 1684.725       67.15431 107.0919 1.688742 109.7972 2.189131 -2.705299      2.764804 0.34 
1 1 1 -7  7  16 o 45.91289 1.113479  294.5167       14.28327 88.97498      118.3  275.7482       16.70665 345.5016       27.53568 44.40401 1.348217 49.68126 1.987788 -5.277245      2.401872 0.10 
1 1 1 -7  7  17 o 134.2427 1.938379  2518.942       72.70100 30.06256      142.7  2518.942       72.70100 0.000000       0.000000 134.2427 1.938379 ?        ?        ?              ?        0.11 
1 1 1 -7  7  18 o 169.1986 2.292912  4003.802       108.3914 30.50165      -47.5  4003.802       108.3914 0.000000       0.000000 169.1986 2.292912 ?        ?        ?              ?        0.17 
1 1 1 -7  7  19 o 217.3486 1.997774  6606.494       121.3148 47.73221      123.5  6542.616       169.2081 6674.058       174.0233 216.1807 2.801518 218.3327 2.852843 -2.152039      3.998402 0.35 
1 1 1 -7  7  20 o 115.2727 1.292711  1857.206       41.63311 38.70213      -65.8  1820.739       56.89218 1899.250       61.08766 114.1084 1.784531 116.5366 1.876205 -2.428146      2.589343 0.16 
1 1 1 -7  7  21 o 95.15834 1.470761  1265.932       39.10209 74.75593      177.9  1217.065       72.71575 1285.811       46.37831 93.16783 2.796685 95.88828 1.731165 -2.720444      3.289131 0.26 
1 1 1 -7  7  22 o 79.15502 1.153601  875.7388       25.51202 34.31955      152.9  860.7283       34.36966 894.1581       38.07275 78.45559 1.567980 79.95734 1.704296 -1.501755      2.315856 0.10 
1 1 1 -7  7  23 o 97.74857 1.377610  1335.968       37.62249 103.5074      -14.0  1329.919       57.50514 1340.496       49.74663 97.46731 2.111723 97.88101 1.819091 -0.4137039     2.787196 0.34 
1 1 1 -7  7  24 o 72.28178 1.175746  730.4387       23.74397 69.82463      -135.2 690.4987       31.46884 783.2325       36.18000 70.25385 1.603245 74.81366 1.730919 -4.559814      2.359338 0.18 
1 1 1 -7  7  25 o 23.93796 1.491283  80.48325       9.924206 64.60704      75.3   83.79382       14.50540 77.56986       13.60749 24.35783 2.153641 23.43508 2.100518 0.9227505      3.008379 0.06 
1 1 1 -7  7  26 o 13.29297 3.211299  25.90389       11.79174 22.39520      -177.9 23.76753       12.62891 40.43379       32.93522 12.76435 3.456757 17.23344 5.791794 -4.469097      6.744928 0.01 
1 1 1 -7  7  27 o 30.16226 1.472485  127.7347       12.37118 47.98806      142.3  124.4573       16.74326 131.6752       18.35917 29.70370 2.029720 30.53684 2.165937 -0.8331432     2.968341 0.07 
1 1 1 -7  7  28 o 52.69289 1.246658  388.9563       18.35314 9.931898      -134.6 383.5625       25.08563 395.1686       26.92209 52.23226 1.721349 52.99746 1.820910 -0.7652016     2.505744 0.03 
1 1 1 -7  7  29 o 50.17241 1.448465  353.7320       20.28285 21.59670      -25.1  354.2531       33.89606 353.4414       25.31528 49.94199 2.436606 50.06855 1.812693 -0.1265526     3.036923 0.07 
1 1 1 -7  7  30 o 33.97610 1.339835  162.4500       12.69355 21.27807      144.8  150.1555       17.83167 175.0804       18.07357 32.52279 1.971688 35.16066 1.846293 -2.637871      2.701176 0.05 
1 1 1 -7  7  31 o 13.39756 2.016903  26.07217       7.315648 7.877519      13.5   24.17842       11.74833 27.27153       9.349512 12.61678 3.296932 13.56630 2.560548 -0.9495201     4.174466 0.01 
1 1 1 -7  7  32 o 8.475845 2.887863  9.961089       8.189470 9.887483      -129.0 53.62370       23.09319 3.680172       8.758718 18.10639 4.566440 7.064538 2.859395 11.04185       5.387812 0.01 
1 1 1 -7  7  33 o 7.419911 2.907300  5.544919       8.770535 17.21181      -171.4 2.147422       9.789762 19.36006       19.74105 7.016766 2.948319 11.71094 4.419441 -4.694172      5.312631 0.01 
1 1 1 -7  7  34 o 16.94477 1.919791  42.13564       8.928725 15.77830      46.3   32.04996       13.08192 50.93131       12.21669 14.07843 3.370617 18.39613 2.436803 -4.317695      4.159214 0.03 
1 1 1 -7  7  35 o 33.58892 1.969318  165.9372       18.39981 19.76423      44.4   65.59476       22.02706 397.6037       33.46923 19.36637 4.192706 51.53930 2.330351 -32.17294      4.796803 0.07 
1 1 1 -7  7  36 o 17.31157 2.366705  45.98167       11.14759 23.14363      -145.1 30.17109       17.49987 56.77847       14.46133 12.83508 4.219159 18.93073 2.820145 -6.095651      5.074892 0.04 
1 1 1 -7  8  1  f 410.6730 4.986812  23579.23       572.1764 126.8936      38.6   23510.64       698.8444 23718.72       996.5538 409.9916 6.100911 411.5448 8.667079 -1.553192      10.59903 0.65 
1 1 1 -7  8  2  o 165.9266 3.942574  3848.086       182.7707 39.98922      65.9   3848.086       182.7707 0.000000       0.000000 165.9266 3.942574 ?        ?        ?              ?        0.12 
1 1 1 -7  8  3  o 435.8204 4.570967  26552.91       556.5786 125.7467      -65.4  26543.98       787.0698 26561.85       787.1722 435.5883 6.467347 435.7350 6.466011 -0.1466675     9.145265 0.69 
1 1 1 -7  8  4  o 245.7884 2.693077  8441.354       184.9358 141.0408      39.8   8404.105       260.6975 8479.088       262.3882 245.2150 3.805213 246.3063 3.812923 -1.091248      5.386838 0.51 
1 1 1 -7  8  5  o 118.1075 1.540297  1948.811       50.82677 79.09822      67.9   1843.148       69.52424 2070.115       74.49249 114.8566 2.166554 121.7229 2.190430 -6.866325      3.080900 0.15 
1 1 1 -7  8  6  o 109.4197 1.465953  1672.637       44.81532 78.42989      36.1   1607.793       88.09153 1695.279       52.05499 107.2263 2.943288 110.1566 1.691380 -2.930237      3.394659 0.13 
1 1 1 -7  8  7  o 273.4946 3.416074  10452.84       261.0278 129.8217      -26.9  10550.82       323.0543 10268.56       443.0335 274.7478 4.208530 270.9791 5.851806 3.768738       7.208006 0.43 
1 1 1 -7  8  8  o 247.0042 3.818699  8526.793       263.5303 125.1919      127.3  0.000000       0.000000 8526.793       263.5303 ?        ?        247.0042 3.818699 ?              ?        0.38 
1 1 1 -7  8  9  o 387.5125 3.335612  20984.99       361.1371 79.86019      -159.8 21134.20       514.7514 20840.35       506.7917 388.8165 4.738513 386.1064 4.697986 2.710083       6.672673 0.39 
1 1 1 -7  8  10 o 356.2794 3.380235  17739.26       336.4716 16.65750      -87.9  18516.74       556.5806 17291.48       422.3954 363.8855 5.474601 351.7107 4.298558 12.17474       6.960522 0.08 
1 1 1 -7  8  11 o 584.9280 5.436251  47849.51       888.4086 119.7717      142.8  48057.59       1411.781 47713.09       1143.123 585.6951 8.627498 583.8749 7.007485 1.820251       11.11479 0.72 
1 1 1 -7  8  12 o 234.8507 2.112331  7706.353       138.6004 184.7500      -62.3  7561.033       191.8704 7864.928       200.4309 232.6043 2.952429 237.2305 3.024012 -4.626175      4.226285 0.56 
1 1 1 -7  8  13 o 201.1186 1.861257  5651.501       104.5850 39.02716      -5.3   6081.859       157.0993 5308.959       140.1574 208.6150 2.695368 194.9123 2.573748 13.70265       3.726820 0.14 
1 1 1 -7  8  14 o 210.7396 2.127386  6205.923       125.2574 82.45542      77.2   6653.978       209.0512 5954.979       156.4502 218.1609 3.429769 206.4150 2.712839 11.74591       4.372964 0.31 
1 1 1 -7  8  15 o 48.17502 1.252085  324.4756       16.83830 143.7822      -52.2  342.6437       21.88823 298.1359       26.35494 49.49452 1.584904 46.14273 2.049429 3.351791       2.590768 0.15 
1 1 1 -7  8  16 o 199.3481 2.274794  5555.163       126.6966 50.02871      -18.5  5621.588       179.2845 5488.898       179.0678 200.4704 3.200971 198.0874 3.235563 2.382919       4.551383 0.25 
1 1 1 -7  8  17 o 171.1617 1.807470  4094.981       86.43475 81.89944      -54.1  4136.748       111.3305 4031.605       137.1403 171.9995 2.316733 169.7534 2.891585 2.246109       3.705202 0.37 
1 1 1 -7  8  18 o 143.0502 1.600506  2860.422       63.96708 55.77345      39.6   2771.960       79.14618 3027.051       108.6235 140.7952 2.012016 147.0781 2.643412 -6.282898      3.322023 0.27 
1 1 1 -7  8  19 o 85.29804 1.534714  1017.081       36.57441 70.61891      48.7   1017.081       36.57441 0.000000       0.000000 85.29804 1.534714 ?        ?        ?              ?        0.21 
1 1 1 -7  8  20 o 135.3430 1.745090  2561.486       65.98792 39.88767      134.8  2371.872       121.3654 2641.066       78.62525 130.0193 3.343771 137.4031 2.048116 -7.383804      3.921172 0.19 
1 1 1 -7  8  21 f 73.41776 1.106118  753.3280       22.68891 47.84148      75.6   725.6125       30.18563 789.3220       34.39970 72.04057 1.499727 75.13046 1.638807 -3.089882      2.221457 0.14 
1 1 1 -7  8  22 o 60.58655 1.094597  513.0479       18.52855 20.35751      -4.2   491.6194       24.50834 541.6335       28.30687 59.29512 1.479395 62.21068 1.630010 -2.915562      2.201259 0.04 
1 1 1 -7  8  23 o 65.82304 1.260039  605.7389       23.17249 89.06223      -112.0 595.2691       34.55630 614.2936       31.23633 65.19095 1.899295 66.24361 1.689117 -1.052658      2.541739 0.21 
1 1 1 -7  8  24 o 115.2220 1.654680  1857.741       53.26727 28.20215      58.0   1785.128       71.90286 1946.067       79.30207 112.8622 2.280272 117.8181 2.409137 -4.955902      3.317165 0.12 
1 1 1 -7  8  25 o 60.25679 1.613078  508.5588       27.13197 65.69492      90.7   478.1715       32.50010 578.4385       49.28496 58.38601 1.995280 64.10913 2.758041 -5.723122      3.404105 0.15 
1 1 1 -7  8  26 o 48.27567 1.222203  326.2485       16.47150 14.88094      136.6  324.9520       22.56215 327.7280       24.10253 48.13471 1.680265 48.32750 1.788162 -0.1927910     2.453735 0.03 
1 1 1 -7  8  27 o 11.73102 2.245897  19.99719       7.092992 12.21813      159.1  21.89909       11.69641 18.89095       8.920422 12.22912 3.332933 11.34589 2.825000 0.8832226      4.369104 0.01 
1 1 1 -7  8  28 o 37.56872 1.590397  198.4927       16.65556 29.34716      -85.4  200.3296       25.27645 197.0831       22.14250 37.57867 2.420357 37.33578 2.131567 0.2428894      3.225168 0.07 
1 1 1 -7  8  29 o 52.40125 1.235700  385.1112       18.09113 21.32165      22.0   370.4228       24.84183 401.6983       26.39850 51.26465 1.736930 53.37757 1.772607 -2.112915      2.481746 0.07 
1 1 1 -7  8  30 o 26.29935 1.411794  97.57725       10.33552 15.29588      158.6  90.36204       14.99504 104.1075       14.26550 25.13940 2.155712 27.06284 1.898749 -1.923435      2.872689 0.03 
1 1 1 -7  8  31 o 34.57494 1.621870  169.5258       15.62342 6.967579      -98.5  183.7062       18.29024 131.2547       30.04773 35.92333 1.828364 29.46833 3.733256 6.455002       4.156936 0.02 
1 1 1 -7  8  32 o 30.86165 1.679570  135.9368       14.42740 15.49610      -173.0 154.9816       17.09273 88.75076       26.90482 32.87711 1.868525 23.58485 4.238872 9.292259       4.632432 0.04 
1 1 1 -7  8  33 o 13.15387 3.714108  27.96014       14.24506 13.92506      18.1   37.25149       19.84057 18.07469       20.46507 14.85252 4.439896 11.51431 4.461009 3.338211       6.293907 0.02 
1 1 1 -7  8  34 o 17.76562 2.910148  49.09074       13.94495 3.683952      -1.9   63.38147       19.19405 33.11490       20.29418 19.72933 3.615306 13.73341 4.544841 5.995918       5.807411 0.01 
1 1 1 -7  8  35 o 19.51446 2.119287  56.92393       11.36934 13.07490      158.1  51.12893       18.27406 60.58366       14.52222 17.22866 3.888928 19.75401 2.702022 -2.525349      4.735471 0.03 
1 1 1 -7  8  36 o 15.48777 3.317768  40.21036       13.92412 3.534981      108.5  13.89625       18.65944 73.27596       20.91667 10.05583 4.134171 20.58490 3.776023 -10.52907      5.599082 0.01 
1 1 1 -7  9  1  o 775.2901 9.263857  84177.48       2006.628 286.0834      -121.9 84569.95       2470.513 83416.57       3439.921 776.6000 11.38620 769.8757 15.99253 6.724304       19.63177 0.91 
1 1 1 -7  9  2  o 620.3519 6.438951  53826.61       1116.000 121.3660      53.0   53518.00       1568.652 54142.90       1588.050 618.1910 9.082245 621.7797 9.141485 -3.588623      12.88619 0.73 
1 1 1 -7  9  3  o 318.1256 4.813380  14147.65       427.8186 99.83991      -110.6 14777.41       633.0386 13618.21       580.4322 325.0032 6.971588 312.0159 6.658310 12.98734       9.640339 0.42 
1 1 1 -7  9  4  o 244.9060 3.101821  8381.216       212.2399 75.90739      174.5  8490.606       263.5404 8179.331       358.0222 246.4801 3.826965 241.8703 5.298057 4.609833       6.535676 0.25 
1 1 1 -7  9  5  o 185.4038 2.126952  4802.612       110.1760 120.9600      107.5  4750.329       154.7427 4856.366       156.9046 184.3793 3.003913 186.4256 3.012445 -2.046371      4.254212 0.29 
1 1 1 -7  9  6  o 190.1970 2.165301  5054.176       115.0622 119.9898      118.4  5171.522       235.7667 5017.489       131.8275 192.3496 4.387128 189.5011 2.489908 2.848480       5.044456 0.29 
1 1 1 -7  9  7  o 91.81043 1.877248  1177.640       48.15314 116.9812      133.7  0.000000       0.000000 1177.640       48.15314 ?        ?        91.81043 1.877248 ?              ?        0.14 
1 1 1 -7  9  8  o 164.9665 2.263417  3802.287       104.3208 22.11667      65.7   4871.696       224.4881 3507.740       117.8147 186.6890 4.303916 158.4431 2.661433 28.24596       5.060328 0.05 
1 1 1 -7  9  9  o 135.0136 1.688217  2546.709       63.68201 31.92144      13.8   2583.062       74.71632 2450.171       121.7570 135.9715 1.966785 132.4115 3.291224 3.559921       3.834110 0.06 
1 1 1 -7  9  10 o 238.6396 2.351640  7957.138       156.7921 111.1936      75.6   8172.431       207.9771 7673.661       238.6490 241.8284 3.078204 234.3159 3.645416 7.512573       4.771204 0.37 
1 1 1 -7  9  11 o 386.4193 3.647650  20871.01       393.8065 168.0599      -141.0 21316.97       635.4675 20592.96       501.7731 390.3551 5.826699 383.7667 4.679821 6.588409       7.473363 0.70 
1 1 1 -7  9  12 o 479.3384 4.095864  32123.60       548.5278 146.8372      1.0    31376.61       756.1711 32953.23       796.9013 473.5473 5.715391 485.2765 5.877660 -11.72916      8.198328 0.76 
1 1 1 -7  9  13 o 308.6354 2.700924  13312.72       232.8997 77.25522      114.6  13645.97       336.8584 13007.53       322.3597 312.4018 3.859429 305.0117 3.782801 7.390106       5.404144 0.40 
1 1 1 -7  9  14 o 57.85695 1.618559  468.0857       26.13773 118.4733      -23.9  468.0857       26.13773 0.000000       0.000000 57.85695 1.618559 ?        ?        ?              ?        0.14 
1 1 1 -7  9  15 o 147.7243 2.517951  3050.667       103.9226 128.0403      133.1  3050.667       103.9226 0.000000       0.000000 147.7243 2.517951 ?        ?        ?              ?        0.42 
1 1 1 -7  9  16 o 156.8503 1.692244  3438.307       74.15817 33.82205      -64.2  3447.158       94.68253 3424.260       119.2767 157.0302 2.158122 156.4739 2.728366 0.5562439      3.478717 0.14 
1 1 1 -7  9  17 o 135.1700 1.739089  2554.004       65.67694 112.5106      -6.4   2897.094       99.19769 2286.231       87.63562 143.9159 2.467072 127.8471 2.453460 16.06887       3.479355 0.45 
1 1 1 -7  9  18 o 38.49465 1.177450  207.2768       12.64861 24.92260      -32.5  212.8856       14.65159 190.8665       25.06147 39.00477 1.346505 36.85284 2.447899 2.151928       2.793794 0.03 
1 1 1 -7  9  19 o 51.43678 1.622212  370.2618       23.28352 80.31184      81.7   414.2183       34.96234 335.2306       31.21169 54.36027 2.307261 48.89436 2.291169 5.465912       3.251601 0.15 
1 1 1 -7  9  20 o 84.28508 1.539813  993.2196       36.26014 46.49236      -163.0 993.2196       36.26014 0.000000       0.000000 84.28508 1.539813 ?        ?        ?              ?        0.15 
1 1 1 -7  9  21 o 75.04287 1.311357  787.2220       27.49421 31.21105      84.4   799.2333       38.97195 775.3201       38.79403 75.58783 1.845395 74.42393 1.867173 1.163895       2.625227 0.09 
1 1 1 -7  9  22 o 52.74199 1.093293  388.8059       16.11031 43.36399      56.5   373.0287       21.11810 410.7702       24.91716 51.62878 1.465520 54.16734 1.648374 -2.538567      2.205649 0.08 
1 1 1 -7  9  23 o 57.65313 1.298030  464.7564       20.90828 50.32735      -176.8 473.2280       24.18104 439.6596       41.61974 58.14876 1.489640 55.92896 2.671216 2.219799       3.058500 0.11 
1 1 1 -7  9  24 o 98.24551 1.415314  1350.169       38.84867 39.41944      -122.9 1331.512       46.50847 1393.234       70.66100 97.53471 1.706719 99.62001 2.540838 -2.085297      3.060841 0.14 
1 1 1 -7  9  25 o 82.86958 1.398851  960.8707       32.38750 49.88797      33.4   979.3780       38.53814 916.3691       59.75947 83.63783 1.649215 80.71780 2.653488 2.920021       3.124245 0.16 
1 1 1 -7  9  26 o 105.1628 1.327604  1547.869       39.00689 17.60833      -141.1 1522.466       52.60975 1578.883       58.13066 104.2116 1.806923 106.0915 1.961163 -1.879974      2.666670 0.08 
1 1 1 -7  9  27 o 32.84000 1.505903  151.5003       13.78014 24.32231      79.6   145.3488       22.76515 155.0577       17.31208 31.99337 2.568388 33.17377 1.875496 -1.180401      3.180268 0.04 
1 1 1 -7  9  28 o 33.41068 1.320280  156.7631       12.30004 27.50509      -136.7 149.7339       17.26728 164.0039       17.52535 32.55797 1.906604 34.09031 1.846927 -1.532341      2.654483 0.06 
1 1 1 -7  9  29 f 17.92257 1.668429  45.60984       8.258515 7.442516      104.4  42.63479       12.44677 47.94967       11.03828 17.09972 2.694374 18.27360 2.206685 -1.173883      3.482687 0.01 
1 1 1 -7  9  30 o 42.99443 1.263766  260.0694       15.16415 8.908444      104.8  257.1177       20.92863 263.3317       22.00234 42.60763 1.761897 43.09666 1.831495 -0.4890289     2.541389 0.03 
1 1 1 -7  9  31 o 12.63509 2.846083  24.12706       9.804927 16.45448      -134.5 16.51858       10.65755 66.05175       25.01748 10.54367 3.274765 20.31979 4.523084 -9.776119      5.584117 0.02 
1 1 1 -7  9  32 o 15.46152 2.584591  35.78107       10.77110 11.16210      44.6   43.00230       12.12727 8.802858       23.44033 16.95613 2.646306 10.85592 4.561852 6.100214       5.273844 0.02 
1 1 1 -7  9  33 o 8.408167 2.720443  10.43320       7.289933 2.549781      106.5  -3.910251      11.31394 20.61534       9.532492 6.522024 2.939930 11.47727 2.955107 -4.955244      4.168435 0.00 
1 1 1 -7  9  34 o 14.35719 4.344060  36.35935       18.90922 18.35854      -44.9  0.000000       0.000000 36.35935       18.90922 ?        ?        14.35719 4.344060 ?              ?        0.02 
1 1 1 -7  9  35 o 11.12689 3.241071  20.45776       10.68679 4.835040      -18.6  36.32413       13.16159 -10.24470      18.30863 14.84631 3.262308 7.490822 3.505380 7.355485       4.788564 0.01 
1 1 1 -7  9  36 o 8.380496 3.314251  9.014565       11.49096 10.25608      152.4  -10.66593      17.33114 24.45276       15.34997 7.149692 3.366139 11.69459 3.954044 -4.544894      5.192818 0.01 
1 1 1 -7  10 1  o 120.1878 1.581277  2018.053       53.09811 73.08727      -111.0 2050.144       75.93901 1987.354       74.27285 121.1352 2.243797 119.2659 2.228964 1.869347       3.162737 0.11 
1 1 1 -7  10 2  o 266.5854 3.353476  9931.064       249.7712 87.34809      -15.2  10602.55       325.6661 8971.864       389.2329 275.4239 4.232142 253.3144 5.499698 22.10947       6.939576 0.28 
1 1 1 -7  10 3  o 79.68708 1.296560  887.1116       28.86631 147.7533      150.2  911.4005       41.46828 864.2776       40.20717 80.76859 1.837650 78.65290 1.829692 2.115692       2.593208 0.15 
1 1 1 -7  10 4  o 71.62993 1.749430  716.8195       35.01079 16.55568      47.6   0.000000       0.000000 716.8195       35.01079 ?        ?        71.62993 1.749430 ?              ?        0.02 
1 1 1 -7  10 5  o 187.0491 2.140790  4888.250       111.8770 210.0404      -122.0 4724.647       218.3674 4946.478       130.2733 183.8542 4.251121 188.1553 2.478153 -4.301147      4.920698 0.45 
1 1 1 -7  10 6  o 242.5483 2.673593  8220.075       181.1775 56.28951      -167.5 7255.026       320.6770 8672.564       219.5821 227.8002 5.038519 249.1235 3.154796 -21.32333      5.944696 0.19 
1 1 1 -7  10 7  o 445.3290 4.680060  27724.25       582.2952 101.9913      -103.8 32255.17       1361.874 26710.63       644.1441 479.6924 10.16163 437.0692 5.274994 42.62320       11.44921 0.53 
1 1 1 -7  10 8  f 325.8801 3.111448  14840.40       283.2900 27.49010      33.4   15851.91       479.5141 14298.07       351.1155 336.7057 5.097300 319.8376 3.929251 16.86810       6.435952 0.13 
1 1 1 -7  10 9  o 232.8613 2.103917  7576.154       136.8789 154.8812      117.4  7962.893       203.1300 7254.486       185.2546 238.7086 3.045757 227.8467 2.910151 10.86194       4.212554 0.48 
1 1 1 -7  10 10 o 127.1566 3.200563  2261.108       113.6137 125.5218      -128.6 0.000000       0.000000 2261.108       113.6137 ?        ?        127.1566 3.200563 ?              ?        0.24 
1 1 1 -7  10 11 o 263.1179 2.876399  9675.092       211.4513 93.75040      27.5   10876.99       333.4149 8866.428       273.4862 278.9151 4.278605 251.8405 3.886862 27.07463       5.780497 0.40 
1 1 1 -7  10 12 o 275.3114 2.441405  10592.04       187.7911 26.65356      51.4   11585.67       288.5154 9861.653       247.3623 287.8777 3.587156 265.6099 3.333331 22.26773       4.896813 0.13 
1 1 1 -7  10 13 o 203.4828 2.055292  5785.963       116.8456 112.1338      156.8  5861.730       151.7592 5675.658       183.1103 204.7890 2.652392 201.4853 3.252810 3.303680       4.197136 0.42 
1 1 1 -7  10 14 o 130.8656 1.710478  2393.107       62.53944 88.12930      -174.6 3101.976       104.2385 1994.441       78.17175 148.9668 2.504539 119.4533 2.342291 29.51344       3.429146 0.26 
1 1 1 -7  10 15 o 208.6650 2.106585  6086.184       122.8116 20.32335      -140.7 6245.419       161.1712 5865.712       189.6460 211.3333 2.729661 204.7585 3.315057 6.574814       4.294258 0.11 
1 1 1 -7  10 16 o 115.7570 1.565709  1872.730       50.63713 101.5169      99.3   1889.332       69.81773 1854.305       73.55151 116.2453 2.149707 115.1562 2.286090 1.089134       3.138065 0.32 
1 1 1 -7  10 17 o 130.1509 1.507478  2367.662       54.81621 81.81496      -99.3  2498.699       71.98387 2186.787       84.57243 133.6801 1.927336 125.0252 2.421142 8.654869       3.094601 0.36 
1 1 1 -7  10 18 o 167.2126 2.006454  3910.467       93.73654 39.36602      -56.9  3707.317       124.3702 4177.624       142.6235 162.7293 2.735521 172.7115 2.955691 -9.982239      4.027304 0.24 
1 1 1 -7  10 19 o 108.8706 1.381815  1656.826       42.03117 35.74949      91.5   1636.490       51.82867 1695.892       71.83631 108.1820 1.714764 110.0821 2.335697 -1.900124      2.897567 0.14 
1 1 1 -7  10 20 o 130.9321 1.536625  2396.935       56.21145 17.73544      -126.4 2301.786       68.25283 2597.535       99.10257 128.2767 1.904418 136.1883 2.604559 -7.911667      3.226536 0.09 
1 1 1 -7  10 21 o 52.20137 1.398345  381.2563       20.37585 44.79333      54.5   381.2563       20.37585 0.000000       0.000000 52.20137 1.398345 ?        ?        ?              ?        0.09 
1 1 1 -7  10 22 o 57.53055 1.245399  462.7125       20.01787 30.09303      -45.1  466.8648       23.08377 450.1210       40.19748 57.78106 1.429916 56.61654 2.547762 1.164524       2.921601 0.06 
1 1 1 -7  10 23 o 90.37448 1.205845  1141.945       30.44725 39.00422      -172.2 1103.349       40.39629 1192.710       46.32855 88.80273 1.628187 92.31314 1.796281 -3.510414      2.424380 0.13 
1 1 1 -7  10 24 o 33.84247 1.253457  160.3934       11.83127 25.61703      26.8   130.6755       15.51770 201.6540       18.28459 30.49386 1.829812 37.91393 1.730703 -7.420069      2.518639 0.03 
1 1 1 -7  10 25 f 64.87419 1.164382  588.6526       21.10466 27.47147      -123.4 593.4965       28.30228 582.5856       31.67462 65.10913 1.555853 64.46428 1.760306 0.6448517      2.349332 0.08 
1 1 1 -7  10 26 o 55.05643 1.429070  424.7910       21.96367 38.64146      1.6    409.8259       37.37035 432.6882       27.14725 53.90313 2.488143 55.52214 1.752237 -1.619011      3.043221 0.10 
1 1 1 -7  10 27 o 43.65086 1.229311  267.0935       14.97727 14.04252      60.7   233.1840       19.75652 312.9156       22.96609 40.71103 1.740970 47.17020 1.745655 -6.459175      2.465419 0.04 
1 1 1 -7  10 28 o 25.19036 1.381955  89.30804       9.688849 14.21899      163.1  95.34306       13.98376 83.73589       13.43680 25.93854 1.943738 24.28910 1.997680 1.649445       2.787265 0.02 
1 1 1 -7  10 29 o 30.90258 1.304209  134.3523       11.23506 22.33666      -19.8  127.4129       15.73729 141.5654       16.04472 29.97562 1.888705 31.61795 1.824042 -1.642328      2.625707 0.05 
1 1 1 -7  10 30 o 10.89554 3.145839  17.71742       10.10845 12.66798      102.3  13.80523       10.29528 122.5849       53.30267 9.862787 3.235826 26.38072 7.083348 -16.51793      7.787451 0.01 
1 1 1 -7  10 31 o 16.43298 2.503708  39.92351       11.13236 22.12976      -132.8 51.70165       12.39440 -9.237001      25.32184 18.77269 2.419324 9.537189 4.338494 9.235497       4.967460 0.03 
1 1 1 -7  10 32 o 6.968395 2.477622  6.308781       6.061852 15.10166      -57.7  6.473740       9.758543 6.205134       7.735263 7.874598 3.072150 7.331965 2.766538 0.5426331      4.134227 0.01 
1 1 1 -7  10 33 o 10.62338 2.569862  17.42200       7.543665 9.678899      -1.4   10.27047       13.06333 20.99997       9.240013 9.169269 3.560907 11.57731 2.870842 -2.408038      4.574035 0.01 
1 1 1 -7  10 34 o 13.79333 3.186529  30.84367       12.03290 20.83879      150.4  45.79543       16.01572 11.46468       18.23332 16.63379 3.554125 9.946819 4.087738 6.686975       5.416770 0.03 
1 1 1 -7  10 35 o 11.26134 3.356955  21.25776       11.35453 6.681783      -20.7  -0.3220211     17.21283 37.88207       15.10778 8.168540 3.658679 14.82963 3.667149 -6.661087      5.180147 0.01 
1 1 1 -7  10 36 o 6.490326 3.087871  -12.92226      15.32665 11.36421      24.1   -7.356242      19.20414 -22.68747      25.43685 7.772887 3.621730 7.852324 3.797981 -0.7943726E-01 5.248008 0.01 
1 1 1 -7  11 1  o 269.7227 3.380770  10166.42       254.7674 89.90156      62.3   10152.60       311.9968 10194.08       441.3500 269.5155 4.143388 269.9948 5.850821 -0.4793396     7.169364 0.30 
1 1 1 -7  11 2  f 450.5811 5.456251  28387.49       686.8757 184.5448      -52.0  28279.55       838.5600 28607.61       1197.416 449.6208 6.675395 451.9043 9.483915 -2.283478      11.59765 0.73 
1 1 1 -7  11 3  o 468.8291 4.905737  30728.31       642.5837 68.32024      39.3   30749.87       909.9899 30706.88       907.5165 468.8153 6.947427 468.4888 6.933372 0.3264771      9.815211 0.40 
1 1 1 -7  11 4  f 239.2923 2.641326  8000.843       176.5881 91.02252      -42.4  8583.485       266.8456 7546.888       235.5405 247.8206 3.854000 232.3814 3.627883 15.43922       5.292906 0.29 
1 1 1 -7  11 5  f 180.4464 2.932512  4549.901       147.8424 42.36384      155.8  0.000000       0.000000 4549.901       147.8424 ?        ?        180.4464 2.932512 ?              ?        0.11 
1 1 1 -7  11 6  o 479.3886 5.782260  32141.17       774.4548 147.5017      86.8   0.000000       0.000000 32141.17       774.4548 ?        ?        479.3886 5.782260 ?              ?        0.70 
1 1 1 -7  11 7  o 337.7600 3.213681  15942.71       303.2647 51.21844      -164.2 16478.64       496.8903 15624.56       382.8370 343.2862 5.180758 334.3333 4.098485 8.952911       6.605895 0.25 
1 1 1 -7  11 8  o 472.9050 4.430731  31265.38       585.4100 183.3443      60.4   33075.02       982.2641 30268.54       729.0294 486.0864 7.232759 465.1970 5.609153 20.88940       9.152890 0.78 
1 1 1 -7  11 9  f 263.3300 2.342454  9689.123       172.3385 94.82822      -93.7  10025.18       252.5107 9396.092       235.7939 267.8236 3.374584 259.2888 3.254902 8.534760       4.688519 0.37 
1 1 1 -7  11 10 o 190.5244 2.171551  5072.036       115.5930 153.5305      179.7  5147.276       165.5421 5000.443       161.4800 191.9098 3.087454 189.1537 3.055576 2.756149       4.343837 0.46 
1 1 1 -7  11 11 o 344.9862 4.229533  16643.03       407.6664 168.5578      128.5  16380.02       491.3863 17223.77       730.1652 342.1652 5.140157 350.5728 7.454734 -8.407593      9.055068 0.72 
1 1 1 -7  11 12 o 69.86870 1.244069  682.0176       24.28500 93.44846      -37.8  604.2173       30.94377 806.7839       39.18604 65.73824 1.686177 75.98604 1.845809 -10.24780      2.500041 0.13 
1 1 1 -7  11 13 o 137.2444 1.544123  2631.909       59.20897 58.59846      128.2  3106.604       85.36147 2191.762       82.19646 149.0954 2.049212 125.2247 2.349374 23.87064       3.117504 0.18 
1 1 1 -7  11 14 o 182.5741 1.886050  4658.606       96.20621 82.96396      -107.7 4683.938       123.8699 4620.094       152.7311 183.0429 2.422155 181.7544 3.007681 1.288498       3.861733 0.37 
1 1 1 -7  11 15 o 107.5620 2.066081  1617.395       62.08934 151.9590      31.9   1617.395       62.08934 0.000000       0.000000 107.5620 2.066081 ?        ?        ?              ?        0.42 
1 1 1 -7  11 16 o 85.34597 1.620438  1018.136       38.63905 21.55326      -81.2  1033.540       63.51104 1009.084       48.68564 85.90572 2.649328 84.95047 2.051277 0.9552536      3.350623 0.06 
1 1 1 -7  11 17 o 219.0983 2.205293  6715.052       134.9945 63.99003      -111.7 6535.318       168.5746 7036.361       225.3921 216.0576 2.792619 224.0253 3.601064 -7.967667      4.557015 0.46 
1 1 1 -7  11 19 o 85.44930 1.414778  1020.724       33.77597 70.75229      -112.3 993.3055       43.71271 1061.348       53.20769 84.27205 1.856579 87.06235 2.189162 -2.790298      2.870420 0.23 
1 1 1 -7  11 20 o 192.8444 2.551543  5208.712       137.4741 2.657828      -36.9  5208.712       137.4741 0.000000       0.000000 192.8444 2.551543 ?        ?        ?              ?        0.02 
1 1 1 -7  11 21 o 138.4774 1.602679  2681.958       62.00638 45.54458      -9.8   2637.652       76.29562 2768.156       106.4185 137.2850 1.989141 140.5310 2.710406 -3.245911      3.361991 0.23 
1 1 1 -7  11 22 o 120.6985 1.843668  2038.811       62.17210 74.90013      -75.7  2038.811       62.17210 0.000000       0.000000 120.6985 1.843668 ?        ?        ?              ?        0.32 
1 1 1 -7  11 23 f 16.50072 2.167659  38.80090       9.751769 62.25936      71.5   34.16368       10.31559 77.77679       29.90635 15.41603 2.479063 23.00849 4.807450 -7.592451      5.409004 0.04 
1 1 1 -7  11 24 o 91.03277 1.227125  1159.002       31.21026 36.39429      149.7  1160.907       41.97028 1156.645       46.68044 91.06461 1.649610 90.87410 1.838586 0.1905136      2.470144 0.13 
1 1 1 -7  11 25 o 72.72878 1.872953  742.0302       38.02616 9.490399      -105.1 625.2423       48.97693 919.2791       60.33709 66.61547 2.636722 80.78432 2.676990 -14.16885      3.757469 0.03 
1 1 1 -7  11 26 o 78.45244 1.357072  862.0300       29.74543 27.38867      15.9   797.9805       43.26450 919.4451       40.96260 75.32722 2.057671 80.94092 1.811376 -5.613693      2.741367 0.11 
1 1 1 -7  11 27 o 27.01213 1.298787  102.5051       9.773116 23.68673      -10.6  99.74796       13.58862 105.4595       14.06630 26.56952 1.841950 27.32113 1.853744 -0.7516155     2.613263 0.04 
1 1 1 -7  11 28 o 28.00353 1.544247  110.5618       12.03527 42.46407      102.2  90.02307       20.41329 121.5050       14.90049 24.92955 2.990423 29.30838 1.828806 -4.378824      3.505305 0.08 
1 1 1 -7  11 29 o 13.43812 2.781077  26.80532       10.09710 34.08572      -76.3  29.62668       10.63562 1.042182       32.13905 14.14109 2.791095 11.96574 5.191101 2.175342       5.893873 0.03 
1 1 1 -7  11 30 o 10.69619 2.126774  16.87535       6.131820 7.640818      73.9   13.36116       10.21885 18.85260       7.665134 9.715601 3.225375 11.23823 2.505220 -1.522629      4.084014 0.01 
1 1 1 -7  11 31 o 23.22006 2.101010  78.09852       13.48286 22.63937      115.7  78.09852       13.48286 0.000000       0.000000 23.22006 2.101010 ?        ?        ?              ?        0.05 
1 1 1 -7  11 32 o 24.01344 2.223112  84.53073       14.74581 20.37005      -56.5  102.7047       18.75479 55.10675       23.86369 26.27656 2.588222 17.92209 4.706415 8.354469       5.371149 0.05 
1 1 1 -7  11 33 o 5.967835 2.474254  2.037985       6.759768 20.28460      78.8   -4.977031      10.29793 7.349198       8.960506 6.019552 2.749232 7.785540 2.968322 -1.765988      4.045888 0.01 
1 1 1 -7  11 34 o 8.200212 3.127306  8.743806       9.947860 21.17870      -126.2 2.569299       16.16793 12.50532       12.61929 8.375618 3.657047 9.357847 3.533009 -0.9822292     5.084894 0.02 
1 1 1 -7  11 35 o 6.566456 2.919689  -1.033232      10.75372 7.354099      -45.0  -0.6679565     16.26562 -1.316869      14.33314 7.899196 3.545863 7.419277 3.329649 0.4799185      4.864124 0.00 
1 1 1 -7  12 1  o 418.1523 5.080534  24447.39       593.5465 206.0442      -97.7  24383.27       724.6770 24578.10       1034.553 417.5125 6.212469 418.8947 8.839691 -1.382294      10.80439 0.76 
1 1 1 -7  12 2  o 256.9572 2.809304  9226.142       201.6835 61.08124      79.1   9176.361       283.7228 9276.989       286.7484 256.2286 3.963289 257.6290 3.983781 -1.400360      5.619445 0.22 
1 1 1 -7  12 3  o 103.1722 1.301802  1487.071       37.52479 120.7023      67.1   1427.188       58.46352 1529.025       48.93491 101.0690 2.070410 104.6154 1.674219 -3.546440      2.662632 0.18 
1 1 1 -7  12 4  o 445.6463 4.671894  27765.22       581.6934 83.89391      -138.8 29524.27       1240.967 27269.89       658.5195 458.9562 9.677834 441.6006 5.337380 17.35562       11.05206 0.48 
1 1 1 -7  12 5  o 246.9239 2.426158  8519.269       167.3760 100.6865      140.5  8106.614       252.7136 8841.739       223.3986 240.8327 3.755800 251.5341 3.178871 -10.70140      4.920493 0.35 
1 1 1 -7  12 6  o 49.40321 1.192184  340.9693       16.45543 119.3286      139.3  351.1975       38.24337 338.6453       18.22923 50.05762 2.744990 49.21636 1.326919 0.8412590      3.048882 0.09 
1 1 1 -7  12 7  o 108.9986 2.082791  1659.973       63.42745 52.86212      -166.3 0.000000       0.000000 1659.973       63.42745 ?        ?        108.9986 2.082791 ?              ?        0.09 
1 1 1 -7  12 8  o 125.9908 1.447957  2217.686       50.96889 44.38980      76.7   2553.304       89.63628 2057.321       61.96064 135.1777 2.373384 121.3466 1.827585 13.83112       2.995500 0.10 
1 1 1 -7  12 9  o 393.6281 3.712701  21660.08       408.3071 117.2819      -105.0 22605.56       674.7941 21113.96       512.8445 401.8976 6.009593 388.5493 4.724205 13.34833       7.644169 0.64 
1 1 1 -7  12 10 o 234.3873 2.590426  7677.565       169.6352 82.16919      95.2   7606.380       237.1364 7752.169       242.7635 233.2525 3.638824 235.4746 3.690018 -2.222092      5.182400 0.34 
1 1 1 -7  12 11 o 238.2830 2.631497  7935.811       175.1890 39.21021      148.2  7684.013       239.3373 8226.433       257.1274 234.4161 3.654367 242.5393 3.794507 -8.123276      5.268082 0.19 
1 1 1 -7  12 12 o 136.7574 1.516400  2613.234       57.93959 39.33722      -80.6  2594.041       73.91531 2643.822       93.31068 136.2447 1.941798 137.5317 2.428385 -1.287079      3.109282 0.12 
1 1 1 -7  12 13 o 231.0705 2.555655  7464.835       164.9900 94.80568      71.4   7912.792       200.7068 6531.242       289.7495 237.8647 3.020100 215.9183 4.803107 21.94633       5.673697 0.50 
1 1 1 -7  12 14 o 302.8639 2.665475  12828.47       225.5448 117.8495      -121.9 13749.69       340.0811 12105.11       301.3556 313.3476 3.884591 294.0503 3.668148 19.29727       5.342786 0.70 
1 1 1 -7  12 15 o 151.5520 2.163846  3211.707       91.62178 86.12854      -58.1  3047.913       148.8503 3311.618       116.2545 147.5061 3.611843 153.8483 2.704621 -6.342133      4.512249 0.41 
1 1 1 -7  12 16 o 63.55268 1.123381  564.4099       19.94674 26.93277      140.7  533.1420       23.60089 642.5894       37.31857 61.76221 1.367712 67.75912 1.973374 -5.996906      2.401008 0.06 
1 1 1 -7  12 17 o 105.2822 1.339590  1549.272       39.40377 50.10763      33.0   1562.504       49.40567 1526.143       65.31964 105.7148 1.672747 104.4424 2.238494 1.272346       2.794448 0.20 
1 1 1 -7  12 18 o 107.2072 1.695450  1607.156       50.78317 66.42146      161.8  1607.156       50.78317 0.000000       0.000000 107.2072 1.695450 ?        ?        ?              ?        0.27 
1 1 1 -7  12 19 o 30.37206 1.581158  129.3358       13.37095 26.36216      169.1  138.6976       15.08533 95.02767       28.87850 31.44466 1.723699 25.67391 4.168851 5.770744       4.511148 0.03 
1 1 1 -7  12 20 o 121.4747 1.670621  2063.857       56.69888 26.71207      8.1    2115.413       77.12699 2003.231       83.63667 122.9224 2.245767 119.5869 2.503239 3.335480       3.362985 0.12 
1 1 1 -7  12 21 o 46.33913 1.252165  300.4239       16.19653 21.42105      -169.9 300.5928       18.25913 299.8004       35.08035 46.34266 1.411872 46.15978 2.732352 0.1828766      3.075569 0.04 
1 1 1 -7  12 22 o 36.22388 1.364832  183.7649       13.78820 50.60960      -5.9   185.5666       15.19157 175.3427       32.84552 36.39202 1.497319 35.15029 3.386405 1.241737       3.702662 0.07 
1 1 1 -7  12 23 o 75.67738 1.450364  801.2519       30.66576 12.52752      -175.1 803.4888       32.36812 781.6484       95.82057 75.77658 1.528874 74.08917 4.652553 1.687408       4.897316 0.04 
1 1 1 -7  12 24 o 73.76519 1.868576  762.9605       38.47895 17.46650      -29.3  730.0859       52.57975 800.8694       56.46239 72.02795 2.617154 75.42919 2.683499 -3.401245      3.748421 0.06 
1 1 1 -7  12 25 o 30.57456 1.651858  131.3822       14.05814 31.62456      73.9   123.2404       15.13249 182.6900       37.98775 29.58708 1.839719 35.65301 3.875917 -6.065928      4.290373 0.05 
1 1 1 -7  12 26 o 88.07873 1.403345  1087.270       34.53397 10.93552      178.3  1038.055       39.65565 1241.735       70.25438 86.00871 1.650258 93.68536 2.686827 -7.676651      3.153156 0.06 
1 1 1 -7  12 27 f 67.28705 1.171020  634.4269       22.01438 16.60777      -108.8 626.0880       29.07085 645.6379       33.70721 66.76423 1.558487 67.71883 1.783120 -0.9545975     2.368206 0.07 
1 1 1 -7  12 28 o 31.35885 1.553043  138.6835       13.56442 12.42726      89.1   129.3439       14.62259 196.2974       36.31816 30.24537 1.737747 36.63739 3.594245 -6.392023      3.992287 0.03 
1 1 1 -7  12 29 o 7.852213 2.373815  8.887344       5.648154 25.18248      -79.6  -3.286544      15.01053 10.89530       6.096186 7.877152 3.478616 8.611027 2.429103 -0.7338748     4.242795 0.02 
1 1 1 -7  12 30 o 9.327342 2.218670  12.96486       5.697172 9.001921      90.2   9.146298       9.394710 15.18593       7.164974 8.498542 3.076763 10.05760 2.547444 -1.559059      3.994489 0.01 
1 1 1 -7  12 31 o 19.36159 1.707479  53.85641       9.141949 30.76122      107.8  43.23606       15.34607 59.69870       11.38201 16.65744 3.412301 20.27811 2.036546 -3.620667      3.973829 0.06 
1 1 1 -7  12 32 o 41.43029 1.702995  246.6776       19.67051 9.853042      -161.7 246.6776       19.67051 0.000000       0.000000 41.43029 1.702995 ?        ?        ?              ?        0.04 
1 1 1 -7  12 33 o 17.61060 1.795110  45.36726       8.708982 18.87666      -79.2  24.89538       12.59591 64.11747       12.05463 12.27955 3.501046 20.80169 2.103024 -8.522144      4.084120 0.03 
1 1 1 -7  12 34 o 12.65884 3.042516  26.14497       10.62682 17.95405      61.0   12.78284       16.06246 36.54644       14.17169 9.740099 3.896609 14.71407 3.498747 -4.973971      5.236868 0.02 
1 1 1 -7  12 35 o 12.14450 4.215276  27.34857       17.47355 8.494792      -96.0  27.34857       17.47355 0.000000       0.000000 12.14450 4.215276 ?        ?        ?              ?        0.01 
1 1 1 -7  13 1  o 303.8845 3.273088  12905.69       277.8927 10.89328      -165.6 12960.13       395.0145 12852.34       391.0152 304.4598 4.643787 303.1925 4.615984 1.267242       6.547677 0.05 
1 1 1 -7  13 2  o 297.4318 3.704514  12364.92       307.8431 164.1164      125.1  12228.13       372.5128 12659.53       546.7038 295.7435 4.508326 300.7845 6.505578 -5.040985      7.915020 0.59 
1 1 1 -7  13 3  o 122.1709 3.191065  2087.324       108.8284 22.78863      174.6  2087.324       108.8284 0.000000       0.000000 122.1709 3.191065 ?        ?        ?              ?        0.04 
1 1 1 -7  13 4  o 274.8318 2.666506  10554.62       204.7484 87.09364      151.8  10128.44       311.2491 10879.73       271.8494 269.1702 4.138760 279.0034 3.487450 -9.833191      5.412176 0.35 
1 1 1 -7  13 5  f 145.3289 1.600668  2950.753       64.99261 93.05979      -49.9  3166.200       109.8493 2834.716       80.61668 150.5271 2.611991 142.4380 2.025761 8.089142       3.305481 0.22 
1 1 1 -7  13 6  o 102.6849 1.309481  1473.086       37.56786 158.8804      -23.2  1492.656       61.75731 1461.589       47.33279 103.3579 2.138620 102.2810 1.656366 1.076950       2.705041 0.27 
1 1 1 -7  13 7  o 144.1625 1.594715  2903.626       64.23122 150.3541      -118.2 2914.158       103.8777 2897.106       81.72800 144.4090 2.574644 143.9949 2.031482 0.4140930      3.279591 0.36 
1 1 1 -7  13 8  o 267.1263 2.375768  9971.278       177.3093 82.28250      103.3  10200.55       257.3095 9763.972       244.6738 270.1349 3.409293 264.2956 3.313498 5.839294       4.754213 0.37 
1 1 1 -7  13 9  o 348.8331 4.280855  17018.92       417.2142 130.0545      -84.4  17252.41       732.4927 16906.80       507.6000 350.7917 7.473829 347.5809 5.227028 3.210785       9.120304 0.66 
1 1 1 -7  13 10 o 229.0265 2.540661  7331.206       162.5711 62.20874      30.2   7723.692       241.4427 7005.673       219.8866 235.0111 3.677180 223.8313 3.516148 11.17979       5.087725 0.29 
1 1 1 -7  13 11 o 93.89812 1.373893  1231.902       36.04298 34.84557      114.9  1257.694       51.65018 1207.421       50.32074 94.86696 1.948705 92.95178 1.937664 1.915176       2.748089 0.08 
1 1 1 -7  13 12 f 139.2236 1.417027  2708.418       55.11907 23.04078      14.7   3053.993       84.59427 2453.470       72.66003 147.8189 2.048331 132.4938 1.962859 15.32507       2.836984 0.09 
1 1 1 -7  13 13 o 50.07486 1.223838  350.3680       17.12199 31.98800      -77.4  403.2224       22.71283 280.7933       26.05888 53.69446 1.515534 44.76930 2.089123 8.925159       2.580945 0.04 
1 1 1 -7  13 14 o 65.88243 1.793055  607.1964       32.97387 13.10268      143.9  586.8569       43.85666 633.6451       50.01136 64.73018 2.429345 67.24721 2.667140 -2.517029      3.607680 0.03 
1 1 1 -7  13 15 f 174.6246 2.336177  4265.859       113.9783 137.1163      -8.9   4265.859       113.9783 0.000000       0.000000 174.6246 2.336177 ?        ?        ?              ?        0.66 
1 1 1 -7  13 16 o 47.42885 1.099724  314.3567       14.57261 70.58473      130.1  314.5580       17.04053 313.8084       28.11390 47.42344 1.287304 47.31615 2.132152 0.1072884      2.490627 0.13 
1 1 1 -7  13 17 o 55.80621 1.140739  435.2450       17.78606 79.14710      177.1  476.2423       21.49709 346.2810       31.66713 58.37114 1.318168 49.69239 2.287042 8.678745       2.639721 0.17 
1 1 1 -7  13 18 o 93.73238 1.624747  1228.536       42.54868 50.83685      25.2   1243.908       50.84550 1192.620       77.71821 94.29790 1.929922 92.19165 3.021394 2.106255       3.585166 0.19 
1 1 1 -7  13 19 o 54.18568 1.172123  410.3925       17.74470 39.44972      151.1  416.5521       20.77387 393.7703       34.12630 54.58530 1.362169 52.98304 2.310933 1.602261       2.682520 0.08 
1 1 1 -7  13 20 o 59.73440 1.383052  498.9140       23.08203 39.10099      -174.9 473.1616       28.12666 552.0261       40.39294 58.13147 1.733731 62.74042 2.308279 -4.608955      2.886862 0.09 
1 1 1 -7  13 21 o 113.6586 1.641890  1807.309       52.13834 42.47339      20.8   1872.980       69.99126 1725.432       78.15125 115.6414 2.166306 110.9421 2.521325 4.699295       3.324148 0.19 
1 1 1 -7  13 22 o 152.2875 1.724921  3246.142       73.39129 28.57384      -170.8 3273.779       91.81950 3197.246       122.1289 152.8510 2.150087 150.8653 2.897466 1.985611       3.608072 0.17 
1 1 1 -7  13 23 o 102.5428 2.959117  1480.224       84.68838 51.94527      -123.1 1480.224       84.68838 0.000000       0.000000 102.5428 2.959117 ?        ?        ?              ?        0.22 
1 1 1 -7  13 24 o 36.61883 1.432233  187.9960       14.62482 46.07711      60.5   180.1499       15.77087 236.1701       39.07852 35.83126 1.579251 40.72851 3.467154 -4.897247      3.809880 0.08 
1 1 1 -7  13 25 o 34.33112 1.562259  165.5420       14.94556 22.06230      -0.2   165.5420       14.94556 0.000000       0.000000 34.33112 1.562259 ?        ?        ?              ?        0.04 
1 1 1 -7  13 26 o 17.89186 1.956076  45.57456       9.618910 10.29926      -152.7 46.70693       10.04820 33.16502       33.26370 18.10406 2.020988 15.99426 5.789594 2.109797       6.132193 0.01 
1 1 1 -7  13 27 o 46.34526 1.361686  301.7249       17.61254 22.52835      -22.4  298.4490       19.45278 316.6234       41.48421 46.06261 1.513605 46.90524 3.184442 -0.8426323     3.525857 0.07 
1 1 1 -7  13 28 o 25.83342 1.317490  94.00983       9.477714 15.98535      21.0   80.96641       12.92371 109.1876       13.94105 23.84491 1.957114 27.74862 1.808069 -3.903706      2.664471 0.03 
1 1 1 -7  13 29 o 41.93604 1.436511  248.2767       16.80604 28.34159      160.6  253.6241       18.78639 226.8492       37.60621 42.33561 1.591110 39.09933 3.478830 3.236282       3.825426 0.10 
1 1 1 -7  13 30 o 32.38165 3.337867  158.0294       29.76589 8.874887      63.3   0.000000       0.000000 158.0294       29.76589 ?        ?        32.38165 3.337867 ?              ?        0.03 
1 1 1 -7  13 31 o 17.25073 2.185570  43.76512       10.29768 22.41088      -12.0  52.71877       11.52518 8.320708       22.93092 18.94108 2.219945 10.61967 4.489942 8.321410       5.008766 0.04 
1 1 1 -7  13 32 o 9.482323 3.036167  13.76662       9.096242 28.07992      -173.6 18.43795       10.14659 -5.356692      20.52963 10.79140 3.162241 8.581573 3.904820 2.209825       5.024678 0.03 
1 1 1 -7  13 33 o 21.73756 2.067576  70.07735       12.40590 23.70066      -28.4  37.07396       17.27941 105.1874       17.82236 14.54290 4.085104 26.37632 2.446343 -11.83342      4.761583 0.06 
1 1 1 -7  13 34 o 7.346615 3.329320  -2.935888      14.73869 18.70254      149.6  -2.935888      14.73869 0.000000       0.000000 7.346615 3.329320 ?        ?        ?              ?        0.01 
1 1 1 -7  13 35 o 24.68365 2.161989  92.42333       14.75949 9.761352      97.4   20.29755       18.54785 216.9442       24.37078 10.85566 4.235347 37.65165 2.328112 -26.79600      4.833040 0.03 
1 1 1 -7  14 1  o 366.9040 3.479053  18816.48       356.6353 84.52654      -161.1 19060.87       571.2277 18660.37       456.5460 369.1143 5.539078 365.3094 4.473143 3.804901       7.119719 0.47 
1 1 1 -7  14 2  o 303.8649 3.263006  12905.18       277.0188 113.6123      -11.3  12436.10       532.8474 13078.92       324.2880 298.0745 6.398338 305.8759 3.794677 -7.801392      7.438972 0.51 
1 1 1 -7  14 3  o 179.1408 2.090248  4483.968       104.6172 92.82473      -97.5  4332.275       144.0557 4653.254       152.1805 176.0665 2.928486 182.4708 2.985072 -6.404373      4.181708 0.28 
1 1 1 -7  14 4  o 311.7796 3.866457  13589.51       336.7996 80.39653      -96.2  13557.46       411.5765 13654.50       585.9743 311.3532 4.731365 312.2866 6.716058 -0.9333801     8.215305 0.41 
1 1 1 -7  14 5  o 107.9729 2.102621  1628.968       63.42878 19.24061      -46.7  0.000000       0.000000 1628.968       63.42878 ?        ?        107.9729 2.102621 ?              ?        0.04 
1 1 1 -7  14 6  o 345.2646 3.284775  16663.08       316.8608 98.05588      113.8  16675.53       502.7466 16654.87       408.1235 345.2307 5.212294 345.1088 4.232771 0.1219177      6.714489 0.53 
1 1 1 -7  14 7  o 24.68190 1.393565  85.38348       9.570812 192.0683      10.3   163.5265       22.77493 68.62399       10.54733 34.12314 2.404287 22.09488 1.722192 12.02825       2.957456 0.09 
1 1 1 -7  14 9  o 295.0410 2.838101  12169.03       233.9489 179.0758      146.6  12348.21       375.3178 12055.17       299.1848 297.0419 4.522417 293.5891 3.647445 3.452789       5.810000 0.76 
1 1 1 -7  14 10 o 187.1911 2.157165  4897.436       112.8183 17.70626      -15.1  5620.306       254.7065 4721.000       125.8355 200.3579 4.550119 183.7750 2.450789 16.58298       5.168167 0.08 
1 1 1 -7  14 11 o 199.9479 2.037235  5587.934       113.8069 62.65002      -0.6   6149.208       195.5777 5300.581       139.9392 209.6530 3.338931 194.7074 2.572445 14.94562       4.214965 0.33 
1 1 1 -7  14 12 o 73.74709 1.298937  759.9612       26.76356 58.72179      -179.2 681.8713       34.89300 871.5557       41.71211 69.82383 1.790120 78.96400 1.890698 -9.140175      2.603703 0.12 
1 1 1 -7  14 13 o 78.33463 1.308972  857.5182       28.64805 145.1115      -23.1  887.4310       39.06809 822.7256       42.13436 79.67786 1.754986 76.68658 1.968182 2.991272       2.636990 0.37 
1 1 1 -7  14 14 o 242.6624 2.396417  8238.117       162.4709 112.4375      137.9  8397.766       212.3149 8012.527       252.3819 244.8800 3.103248 239.0544 3.778771 5.825546       4.889709 0.71 
1 1 1 -7  14 15 o 68.40804 1.375201  654.0919       26.28356 68.80923      61.1   654.0919       26.28356 0.000000       0.000000 68.40804 1.375201 ?        ?        ?              ?        0.18 
1 1 1 -7  14 16 o 42.87034 1.125529  257.0239       13.46941 36.63968      -164.8 287.6657       15.85668 177.6171       25.52605 45.34996 1.252682 35.52502 2.589593 9.824940       2.876665 0.06 
1 1 1 -7  14 17 o 38.89003 1.120073  211.5522       12.15746 7.404683      161.5  193.5997       13.59471 283.2427       27.16686 37.19255 1.310335 44.93760 2.170224 -7.745049      2.535124 0.01 
1 1 1 -7  14 18 f 103.5449 1.662134  1499.442       48.08455 49.95589      64.0   1499.442       48.08455 0.000000       0.000000 103.5449 1.662134 ?        ?        ?              ?        0.20 
1 1 1 -7  14 19 o 69.96972 1.392548  684.5239       27.22270 41.75075      -120.3 664.7239       34.61321 716.6319       44.07735 68.90639 1.799465 71.50970 2.208822 -2.603310      2.849030 0.11 
1 1 1 -7  14 20 o 21.41837 1.693735  64.58067       10.05299 61.67093      -102.4 70.46179       10.27515 -67.03117      48.60772 22.38182 1.654873 11.28776 5.405511 11.09406       5.653154 0.05 
1 1 1 -7  14 21 o 99.44627 1.567868  1383.636       43.56210 24.31048      19.6   1351.105       55.79905 1434.408       69.70931 98.21912 2.033386 101.1405 2.466920 -2.921341      3.196929 0.10 
1 1 1 -7  14 22 o 49.56362 1.843049  344.5072       25.47732 52.89674      -102.9 334.9649       33.31330 357.9521       39.54309 48.79794 2.451310 50.39367 2.819807 -1.595730      3.736340 0.11 
1 1 1 -7  14 23 o 67.81902 1.305807  643.5192       24.74237 36.64529      86.9   628.4127       28.28605 692.7323       51.05429 67.00057 1.511064 70.15346 2.609335 -3.152885      3.015285 0.11 
1 1 1 -7  14 24 o 16.12782 2.124871  37.15114       9.341860 19.87389      -53.9  37.00358       9.727535 38.90209       33.50866 16.07834 2.225033 16.98645 5.840020 -0.9081097     6.249528 0.02 
1 1 1 -7  14 25 o 52.35758 1.338215  384.3363       19.55962 32.41548      -87.8  396.7557       21.80278 333.1264       44.27295 53.17780 1.468882 48.29119 3.301259 4.886608       3.613299 0.10 
1 1 1 -7  14 26 o 36.99548 1.534063  192.5302       15.82192 19.01513      116.2  192.5302       15.82192 0.000000       0.000000 36.99548 1.534063 ?        ?        ?              ?        0.05 
1 1 1 -7  14 27 o 33.95227 1.432061  162.2800       13.55392 26.20055      -129.5 160.5858       14.65795 172.2725       35.59856 33.75035 1.558685 34.22733 3.785825 -0.4769783     4.094139 0.07 
1 1 1 -7  14 28 o 11.58754 2.615805  19.98370       8.267147 20.00764      68.5   17.76523       8.539412 53.11926       33.00259 10.90768 2.790952 18.22752 5.777257 -7.319845      6.416082 0.02 
1 1 1 -7  14 29 o 12.74041 3.341513  24.87751       12.03915 18.05430      -175.7 23.39407       13.44189 30.89297       27.06820 12.36749 3.643912 14.43894 5.223211 -2.071449      6.368676 0.02 
1 1 1 -7  14 30 f 8.773449 2.909629  11.04773       8.316580 17.45047      -50.2  12.42896       8.845819 0.5299146      24.41002 9.220250 2.997776 10.13585 4.457585 -0.9155998     5.371846 0.01 
1 1 1 -7  14 31 o 17.09696 2.835684  44.68392       13.07091 20.97564      50.9   58.63678       16.46809 20.92863       21.48779 19.46266 3.134993 12.00001 4.591365 7.462644       5.559569 0.04 
1 1 1 -7  14 32 o 25.00995 1.729029  90.77552       12.00728 14.94715      157.8  112.2236       14.34978 40.69138       21.92811 27.73845 1.862415 14.94954 4.705465 12.78891       5.060631 0.04 
1 1 1 -7  14 33 o 9.488294 3.082236  14.28627       9.352407 8.501842      -106.1 -0.1610716     14.57337 24.40250       12.19481 7.680001 3.407746 12.04200 3.448585 -4.361999      4.848244 0.01 
1 1 1 -7  14 34 o 8.220481 3.193914  8.948211       10.51316 20.58571      35.3   9.021400       14.74641 8.872559       14.99236 8.858159 3.661829 8.870334 3.681840 -0.1217461E-01 5.192778 0.02 
1 1 1 -7  14 35 o 16.36636 3.961251  49.13709       17.91628 15.55062      -174.7 0.000000       0.000000 49.13709       17.91628 ?        ?        16.36636 3.961251 ?              ?        0.03 
1 1 1 -7  15 1  o 198.6034 2.023159  5511.485       112.2607 81.73628      -165.5 5485.765       177.2975 5528.697       145.0383 198.1002 3.203368 198.8959 2.610033 -0.7957153     4.132051 0.30 
1 1 1 -7  15 2  o 169.1955 1.789541  3999.885       84.59434 104.3453      0.9    4096.505       137.2757 3940.729       107.4131 171.1994 2.869992 167.9288 2.289398 3.270569       3.671266 0.32 
1 1 1 -7  15 3  o 173.2001 1.819059  4191.509       88.02494 113.2632      -52.1  4211.060       140.5529 4178.893       112.9102 173.5748 2.898291 172.9271 2.337003 0.6477051      3.723127 0.36 
1 1 1 -7  15 4  o 127.6101 2.293706  2275.650       81.77744 34.62627      137.6  0.000000       0.000000 2275.650       81.77744 ?        ?        127.6101 2.293706 ?              ?        0.09 
1 1 1 -7  15 5  o 119.1619 1.869336  1984.113       62.23516 37.47309      -69.9  2015.796       77.57868 1926.907       104.2415 120.1015 2.311975 117.3602 3.182071 2.741295       3.933295 0.09 
1 1 1 -7  15 6  o 202.0745 2.059971  5706.261       116.3010 31.28043      -4.5   5765.239       187.4104 5669.324       148.3143 203.0618 3.303350 201.3976 2.635833 1.664246       4.226079 0.14 
1 1 1 -7  15 7  o 120.8866 3.457810  2045.310       116.6658 73.00218      130.1  2045.310       116.6658 0.000000       0.000000 120.8866 3.457810 ?        ?        ?              ?        0.20 
1 1 1 -7  15 8  o 160.8764 2.208073  3617.310       99.24682 21.11834      161.9  0.000000       0.000000 3617.310       99.24682 ?        ?        160.8764 2.208073 ?              ?        0.08 
1 1 1 -7  15 9  o 125.2921 2.306981  2194.370       80.75670 97.29360      -166.6 0.000000       0.000000 2194.370       80.75670 ?        ?        125.2921 2.306981 ?              ?        0.31 
1 1 1 -7  15 10 o 138.5983 1.542012  2684.399       59.71130 93.64356      35.9   2723.102       95.19333 2659.293       76.67020 139.5573 2.441423 137.9327 1.989521 1.624619       3.149404 0.35 
1 1 1 -7  15 11 o 236.9608 2.620036  7853.516       173.4581 43.44607      -29.4  8477.247       372.2773 7680.556       196.0382 245.6988 5.423165 234.2931 2.994818 11.40570       6.195131 0.29 
1 1 1 -7  15 12 o 314.6939 3.382732  13868.83       297.4177 28.27036      29.5   15063.87       644.9399 13546.05       335.1867 326.6066 7.067788 310.8936 3.858906 15.71295       8.052626 0.31 
1 1 1 -7  15 13 o 151.3916 1.500765  3203.630       63.47831 94.96026      -121.7 3379.393       92.76328 3048.842       87.05241 155.4419 2.135980 147.6462 2.110317 7.795639       3.002640 0.49 
1 1 1 -7  15 14 o 48.12820 1.083008  323.6923       14.56271 26.44650      -151.1 311.2827       17.12447 356.1127       27.67883 47.17508 1.300494 50.42228 1.968565 -3.247196      2.359350 0.05 
1 1 1 -7  15 15 o 76.29273 1.176323  813.4734       25.07383 78.07878      -87.4  818.4755       30.72117 803.4929       43.39491 76.51842 1.437014 75.76064 2.052033 0.7577820      2.505165 0.24 
1 1 1 -7  15 16 o 73.49340 1.294042  754.9952       26.57098 25.99262      42.4   767.5964       29.39796 698.7665       62.09973 74.09954 1.420008 70.52646 3.159591 3.573082       3.464021 0.08 
1 1 1 -7  15 17 o 142.5500 1.783862  2842.347       71.04594 47.84557      150.9  2944.479       82.57910 2551.386       139.3813 145.0600 2.037566 134.7184 3.706633 10.34157       4.229752 0.28 
1 1 1 -7  15 18 o 170.8717 1.830755  4084.874       87.39997 24.51069      117.4  4287.966       114.8842 3805.831       134.6632 174.9823 2.349932 164.7389 2.925782 10.24344       3.752650 0.16 
1 1 1 -7  15 19 o 107.3377 1.396375  1611.094       41.87601 53.76860      -159.2 1707.557       53.01916 1451.125       68.27664 110.4760 1.717727 101.7698 2.401278 8.706184       2.952410 0.23 
1 1 1 -7  15 20 o 56.36424 1.224812  444.1974       19.28786 50.22785      41.7   438.5472       22.04804 462.6207       39.81267 55.97874 1.410855 57.38779 2.489000 -1.409050      2.861054 0.12 
1 1 1 -7  15 21 o 110.5638 1.653143  1711.012       51.06630 60.00708      -92.2  1574.157       64.28642 1945.039       84.06630 105.9753 2.171221 117.7237 2.555920 -11.74845      3.353643 0.26 
1 1 1 -7  15 22 o 72.84288 1.308386  742.2930       26.62771 23.62803      57.9   779.4978       31.50546 649.2629       49.81937 74.62829 1.511024 67.92829 2.630014 6.699997       3.033178 0.08 
1 1 1 -7  15 23 o 100.9068 1.619190  1426.386       45.64876 74.15825      115.7  1346.944       56.77812 1571.604       76.76583 97.96879 2.074352 105.6860 2.599798 -7.717232      3.325941 0.33 
1 1 1 -7  15 24 o 62.97944 1.327396  555.5016       23.35662 23.43382      -109.7 576.4500       26.74309 488.1438       47.95462 64.13438 1.492485 58.67770 2.934451 5.456680       3.292190 0.08 
1 1 1 -7  15 25 o 14.67717 2.218106  31.05044       8.812193 26.08558      -175.8 31.42487       9.212927 27.02518       30.20745 14.74861 2.311720 14.85331 5.494465 -0.1047039     5.960972 0.03 
1 1 1 -7  15 26 o 33.95945 1.415477  162.2195       13.40050 42.68688      -18.4  159.1175       14.43626 181.5392       36.02771 33.61108 1.541414 35.24816 3.714148 -1.637077      4.021300 0.11 
1 1 1 -7  15 27 o 54.07524 1.509267  411.9558       22.77982 24.76865      165.3  411.9558       22.77982 0.000000       0.000000 54.07524 1.509267 ?        ?        ?              ?        0.10 
1 1 1 -7  15 28 o 46.65116 1.945897  309.8125       25.30687 11.20637      -34.5  337.2566       32.62956 268.3838       40.09021 48.43319 2.418990 42.60476 3.396068 5.828434       4.169508 0.04 
1 1 1 -7  15 29 o 23.75261 1.658759  80.53031       10.93874 13.90503      47.0   84.99256       12.03766 59.38375       26.20506 24.36593 1.780560 18.89769 4.916934 5.468245       5.229402 0.03 
1 1 1 -7  15 30 o 13.37044 2.460960  26.88255       8.854432 9.598465      -72.3  33.61775       9.573958 -12.94079      23.28012 15.02848 2.357666 8.672536 4.022717 6.355944       4.662708 0.01 
1 1 1 -7  15 31 o 27.77593 1.582916  110.8562       12.23308 7.909485      -89.2  127.7116       14.13112 60.44932       24.43724 29.75256 1.707137 18.48187 4.717289 11.27069       5.016685 0.02 
1 1 1 -7  15 32 o 11.35324 3.592908  21.34273       12.76863 13.43526      76.8   32.64719       14.51339 -17.37654      26.86009 13.89149 3.680959 8.667678 4.113419 5.223815       5.519934 0.02 
1 1 1 -7  15 33 o 13.71332 3.421632  31.88945       13.06623 22.06691      -126.1 35.47329       14.90522 19.99477       27.15444 14.27113 3.705824 11.48473 4.872166 2.786400       6.121367 0.04 
1 1 1 -7  16 1  o 131.6562 1.693270  2422.024       62.28427 68.71004      76.9   2452.081       128.1991 2412.737       71.25957 132.3693 3.469458 131.3981 1.941080 0.9711761      3.975542 0.20 
1 1 1 -7  16 2  o 309.0610 2.971567  13354.28       256.5905 73.52103      162.0  14017.22       426.2083 12977.41       321.3515 316.4308 4.820946 304.5932 3.776151 11.83762       6.123792 0.46 
1 1 1 -7  16 3  o 237.3858 2.352793  7876.156       156.0448 38.92817      93.9   8284.748       259.6376 7645.111       195.2412 243.3629 3.818584 233.8411 2.988406 9.521805       4.848933 0.21 
1 1 1 -7  16 4  o 35.57486 1.392750  177.0980       13.81615 130.0874      164.4  114.6633       23.08457 211.9446       17.24601 28.48664 2.942793 38.91398 1.589598 -10.42734      3.344676 0.11 
1 1 1 -7  16 6  o 132.8279 1.996486  2465.776       74.09116 85.78046      -9.8   2566.581       94.50938 2305.032       119.3447 135.4987 2.496485 128.3311 3.331405 7.167572       4.163015 0.29 
1 1 1 -7  16 7  o 212.5828 2.755605  6319.045       163.6650 104.0838      141.2  0.000000       0.000000 6319.045       163.6650 ?        ?        212.5828 2.755605 ?              ?        0.52 
1 1 1 -7  16 8  o 91.83138 1.587142  1178.475       40.72092 58.55508      -109.7 0.000000       0.000000 1178.475       40.72092 ?        ?        91.83138 1.587142 ?              ?        0.15 
1 1 1 -7  16 9  o 132.1327 1.499484  2439.861       55.35577 64.13580      109.4  2706.516       94.37570 2300.007       68.34760 139.1235 2.428002 128.2749 1.907088 10.84854       3.087422 0.24 
1 1 1 -7  16 10 o 116.9237 1.808614  1911.031       59.08259 77.81094      -39.1  1995.657       103.0876 1869.636       72.09904 119.3703 3.093609 115.6309 2.231746 3.739388       3.814592 0.28 
1 1 1 -7  16 11 o 159.8825 1.709238  3573.410       76.35090 87.76613      -93.5  3772.689       125.8445 3457.327       96.04797 164.1907 2.743311 157.2296 2.186468 6.961121       3.508048 0.47 
1 1 1 -7  16 12 o 134.3132 1.515310  2521.693       56.86320 21.68151      84.1   2571.413       90.68733 2489.480       72.99518 135.5670 2.394317 133.4245 1.958158 2.142563       3.093080 0.11 
1 1 1 -7  16 13 f 109.6710 1.345423  1681.140       41.22506 65.21733      -52.0  1795.198       66.25893 1609.099       52.65867 113.2859 2.093427 107.2745 1.756963 6.011345       2.733012 0.28 
1 1 1 -7  16 14 o 118.5091 1.413972  1963.237       46.81699 97.34414      115.4  1904.332       57.64742 2077.352       80.23729 116.6959 1.768127 121.8328 2.357226 -5.136909      2.946657 0.43 
1 1 1 -7  16 15 o 51.19433 1.117388  366.2900       15.98220 46.29950      -76.1  367.4315       18.82557 363.3439       30.24339 51.25262 1.315772 50.91273 2.130857 0.3398857      2.504358 0.10 
1 1 1 -7  16 16 o 153.7798 2.155032  3309.778       92.58995 3.988234      35.2   3412.846       114.4707 3114.753       157.4628 156.0847 2.624964 148.8397 3.789673 7.244965       4.609995 0.03 
1 1 1 -7  16 17 o 78.83611 1.218448  868.8024       26.83756 62.26858      -79.8  901.0982       32.96224 805.2914       46.22405 80.27583 1.469675 75.81264 2.184584 4.463188       2.632936 0.20 
1 1 1 -7  16 18 o 119.0097 1.799236  1981.791       59.82482 9.147902      -127.8 1981.791       59.82482 0.000000       0.000000 119.0097 1.799236 ?        ?        ?              ?        0.05 
1 1 1 -7  16 19 o 54.31667 1.642298  413.1617       24.89411 99.42652      47.5   413.1617       24.89411 0.000000       0.000000 54.31667 1.642298 ?        ?        ?              ?        0.22 
1 1 1 -7  16 20 o 25.17382 1.475190  88.96260       10.33000 47.29004      -154.6 87.68156       11.05109 97.82896       29.07342 24.98116 1.591645 26.00111 4.140905 -1.019951      4.436263 0.05 
1 1 1 -7  16 21 o 38.47452 1.311642  207.3115       14.07874 36.76124      119.4  201.2677       15.40290 237.9978       34.70727 37.89753 1.457441 41.01352 3.050732 -3.115990      3.380991 0.06 
1 1 1 -7  16 22 o 52.05788 1.277088  379.1919       18.57455 42.80424      138.2  378.7857       20.87506 380.7361       40.70169 51.99893 1.438268 51.92693 2.816029 0.7200241E-01  3.162061 0.11 
1 1 1 -7  16 23 o 32.43534 1.416815  147.6277       12.80835 32.40124      -89.0  141.5502       13.76519 186.8397       34.96481 31.74440 1.556793 36.12269 3.508645 -4.378288      3.838515 0.05 
1 1 1 -7  16 24 o 78.88027 1.547507  872.9246       34.10452 36.69966      -92.3  869.6290       42.03379 879.2739       58.34344 78.64255 1.913067 78.79771 2.653920 -0.1551666     3.271562 0.18 
1 1 1 -7  16 25 o 20.42882 1.841551  59.23187       10.39813 31.07310      75.2   54.66821       10.99402 97.93990       32.01846 19.58352 2.039179 25.48472 4.668865 -5.901199      5.094757 0.04 
1 1 1 -7  16 26 o 32.23817 1.456901  146.4140       13.08843 26.14580      -27.0  149.9190       14.21246 126.8479       33.57996 32.60165 1.564908 29.08797 4.258052 3.513681       4.536512 0.07 
1 1 1 -7  16 27 o 7.445949 3.076357  2.774329       10.40018 24.74758      142.2  -1.479460      11.09257 33.69256       29.90552 6.955974 3.033308 15.29036 5.495493 -8.334391      6.277053 0.01 
1 1 1 -7  16 28 o 20.24788 1.888857  58.84925       10.56209 24.03234      -77.0  58.84925       10.56209 0.000000       0.000000 20.24788 1.888857 ?        ?        ?              ?        0.05 
1 1 1 -7  16 29 o 28.64205 1.530821  116.8554       12.20559 5.209242      5.3    125.3576       13.67467 83.54103       27.06874 29.61925 1.659095 22.63429 4.439145 6.984953       4.739051 0.02 
1 1 1 -7  16 30 o 34.69711 1.424451  171.5267       13.77930 13.23154      167.5  193.4650       16.19054 113.8854       26.24377 36.77111 1.579639 26.88548 3.582909 9.885635       3.915673 0.05 
1 1 1 -7  16 31 o 7.350709 3.134820  2.298133       11.34419 23.06678      -17.7  0.8437099      12.45350 9.388184       27.49608 7.411665 3.223250 10.91528 4.767469 -3.503616      5.754834 0.02 
1 1 1 -7  16 32 o 7.575477 3.163238  4.442013       11.16235 8.502378      114.6  9.420267       12.45031 -15.95380      25.20068 8.707164 3.447807 8.382668 3.979947 0.3244963      5.265677 0.01 
1 1 1 -7  17 1  o 173.3299 2.040587  4199.164       98.81876 54.37576      54.6   4775.403       157.0294 3821.333       127.1534 184.7795 3.041701 165.3116 2.753049 19.46788       4.102587 0.25 
1 1 1 -7  17 2  o 81.56390 1.814615  929.7394       41.35170 44.52361      -117.7 0.000000       0.000000 929.7394       41.35170 ?        ?        81.56390 1.814615 ?              ?        0.10 
1 1 1 -7  17 3  o 300.9658 3.241379  12671.07       272.5573 76.45721      62.5   12734.01       549.4848 12650.54       313.8943 301.0786 6.532283 300.6537 3.736854 0.4248962      7.525609 0.54 
1 1 1 -7  17 4  o 421.9309 4.451432  24936.71       524.7494 50.96866      178.7  25252.55       753.0225 24638.54       731.6541 423.9993 6.356703 418.8505 6.252245 5.148834       8.916179 0.52 
1 1 1 -7  17 5  o 207.9150 2.112981  6042.759       122.7417 8.797130      -138.7 6448.010       207.7356 5825.399       152.1383 214.6559 3.463836 204.1019 2.667968 10.55394       4.372210 0.05 
1 1 1 -7  17 6  o 63.77246 1.260019  568.2725       22.45024 41.36527      135.3  521.5446       46.07482 582.8206       25.70857 61.00647 2.709955 64.58134 1.424820 -3.574871      3.061694 0.08 
1 1 1 -7  17 7  o 21.44968 1.613325  64.66486       9.597512 91.82592      143.9  76.21693       23.63927 62.38485       10.50201 23.02638 3.807444 21.04941 1.803106 1.976967       4.212816 0.06 
1 1 1 -7  17 8  o 134.5958 1.946054  2532.633       73.18079 110.4451      -72.2  2580.305       91.18333 2446.351       122.6711 135.8297 2.402757 132.1458 3.325240 3.683899       4.102495 0.43 
1 1 1 -7  17 9  o 239.6390 2.642060  8035.088       176.8932 43.08196      60.8   7843.220       344.4452 8103.819       206.1562 236.2133 5.219213 240.5950 3.066897 -4.381638      6.053597 0.36 
1 1 1 -7  17 10 o 56.35184 1.237548  443.7837       19.48412 23.70375      -172.5 495.0413       27.43329 391.6085       27.67775 59.48507 1.652266 52.88875 1.876053 6.596321       2.499912 0.05 
1 1 1 -7  17 11 o 102.9829 1.688010  1482.768       48.56809 64.76761      -38.8  0.000000       0.000000 1482.768       48.56809 ?        ?        102.9829 1.688010 ?              ?        0.26 
1 1 1 -7  17 12 o 211.7550 2.134878  6272.956       126.3041 55.45792      -177.6 6597.472       208.3009 6084.269       158.8342 216.9154 3.437082 208.4513 2.727273 8.464050       4.387659 0.44 
1 1 1 -7  17 13 o 64.44518 1.003571  580.3787       18.06964 94.69210      142.1  594.1466       24.56687 564.1510       26.67132 65.19602 1.348708 63.52421 1.502777 1.671814       2.019245 0.24 
1 1 1 -7  17 14 o 149.9526 1.841897  3145.175       77.16676 37.86406      -10.5  3094.500       105.1495 3204.323       113.6003 148.6551 2.531725 151.2467 2.688331 -2.591568      3.692798 0.24 
1 1 1 -7  17 15 o 216.2442 2.464950  6548.757       148.9235 77.78481      -151.8 7115.539       223.6006 6096.901       199.6482 225.1034 3.555331 208.4067 3.428807 16.69672       4.939342 0.60 
1 1 1 -7  17 16 o 83.50737 1.228404  974.8272       28.66004 46.98196      -36.1  1017.098       35.59800 896.9453       48.31954 85.28473 1.493975 80.01559 2.163396 5.269142       2.629115 0.16 
1 1 1 -7  17 17 o 149.7961 1.660382  3138.981       69.48953 31.29100      -58.7  3202.379       89.00736 3040.020       111.2037 151.2369 2.106480 147.2464 2.703110 3.990540       3.426961 0.19 
1 1 1 -7  17 18 o 29.13140 1.974886  119.3579       15.97862 44.40568      25.6   101.9027       19.98808 150.2620       26.59603 26.81809 2.704580 32.58395 2.953524 -5.765852      4.004754 0.05 
1 1 1 -7  17 19 o 78.36835 1.482062  859.2153       32.45024 15.11425      -3.1   859.2153       32.45024 0.000000       0.000000 78.36835 1.482062 ?        ?        ?              ?        0.05 
1 1 1 -7  17 20 o 106.5646 1.542742  1589.342       45.93218 39.49781      53.8   1533.457       49.43605 1942.185       124.2181 104.6547 1.690730 117.1898 3.798904 -12.53515      4.158154 0.18 
1 1 1 -7  17 21 o 36.84545 1.302312  190.1895       13.38524 24.23799      155.5  183.7700       14.49335 227.4205       34.90339 36.20625 1.435609 40.04081 3.145226 -3.834560      3.457371 0.04 
1 1 1 -7  17 22 o 11.78394 2.351213  20.21023       7.469480 23.28164      -72.8  18.75489       7.747969 39.37018       28.11274 11.32475 2.514319 16.64673 5.338356 -5.321984      5.900835 0.01 
1 1 1 -7  17 23 o 15.49865 1.957112  34.28893       8.286016 29.38523      -22.5  36.55668       8.635461 7.957872       29.42539 16.00804 1.972461 12.50293 5.170999 3.505105       5.534422 0.03 
1 1 1 -7  17 24 o 6.625364 2.613007  3.543960       7.125124 8.846128      -57.5  4.112221       7.343382 -5.591680      29.44366 6.837358 2.665716 11.08906 4.885520 -4.251706      5.565460 0.00 
1 1 1 -7  17 25 f 35.52576 1.675581  178.0788       16.58419 17.21243      54.7   181.1595       18.79232 167.2320       35.26178 35.78514 1.886268 33.73360 3.807842 2.051537       4.249432 0.05 
1 1 1 -7  17 26 o 28.34169 2.155395  114.7107       16.93925 36.98020      -135.7 110.3436       19.82098 126.5395       32.62149 27.65877 2.595284 28.97553 4.147765 -1.316759      4.892796 0.08 
1 1 1 -7  17 27 o 23.72401 1.650043  80.02483       10.86874 9.329902      96.0   80.04520       11.63758 79.88579       30.40680 23.69583 1.770644 22.24697 5.012600 1.448864       5.316140 0.02 
1 1 1 -7  17 28 o 13.19275 2.422203  25.94164       8.599143 22.64337      -59.8  32.76574       9.224724 -19.31369      23.75558 14.91072 2.287224 8.411296 3.954137 6.499427       4.567996 0.03 
1 1 1 -7  17 29 o 8.079100 2.935420  8.485713       8.561554 2.665313      -172.5 8.485713       8.561554 0.000000       0.000000 8.079100 2.935420 ?        ?        ?              ?        0.00 
1 1 1 -7  17 30 o 8.154802 2.854687  9.380098       8.023280 4.271444      129.3  7.992472       8.753717 16.66929       20.06300 7.916056 2.952161 11.07780 4.379824 -3.161740      5.281867 0.00 
1 1 1 -7  17 31 o 24.42699 4.890948  110.2290       32.21388 5.063441      -170.7 0.000000       0.000000 110.2290       32.21388 ?        ?        24.42699 4.890948 ?              ?        0.01 
1 1 1 -7  18 1  o 61.71095 1.159894  532.1245       19.99822 47.92041      17.9   538.8324       33.41003 528.3793       24.96436 62.05516 1.929373 61.48905 1.453155 0.5661125      2.415396 0.09 
1 1 1 -7  18 2  o 190.2721 2.194585  5061.911       116.6644 86.10976      109.4  4873.674       161.0300 5269.867       169.2538 186.6199 3.088431 194.0535 3.121808 -7.433517      4.391365 0.44 
1 1 1 -7  18 3  o 87.67516 1.390788  1074.214       34.06813 46.68590      56.2   1087.680       51.14874 1063.476       45.67398 88.20346 2.075575 87.22301 1.874248 0.9804459      2.796572 0.12 
1 1 1 -7  18 4  o 143.8426 1.785818  2892.177       71.76878 49.98395      35.6   2816.837       142.1568 2917.948       83.14237 141.7780 3.591682 144.4673 2.059881 -2.689240      4.140445 0.22 
1 1 1 -7  18 5  o 93.75610 1.445856  1228.476       37.87350 74.47465      142.2  1202.667       55.79006 1250.537       51.57979 92.74174 2.153132 94.57746 1.952006 -1.835716      2.906253 0.24 
1 1 1 -7  18 6  o 82.73949 1.339423  956.7090       30.96288 30.62491      -67.3  923.7316       62.33854 967.5089       35.67446 81.20245 2.751722 83.19999 1.534699 -1.997536      3.150758 0.09 
1 1 1 -7  18 7  o 56.18546 1.409887  441.4801       22.11444 23.84634      161.0  0.000000       0.000000 441.4801       22.11444 ?        ?        56.18546 1.409887 ?              ?        0.05 
1 1 1 -7  18 8  o 121.3510 1.421041  2058.266       48.17937 62.32072      35.2   2156.109       78.58534 1999.342       60.98514 124.1504 2.265597 119.5805 1.825378 4.569893       2.909456 0.29 
1 1 1 -7  18 9  o 82.67215 1.492796  955.3889       34.48025 25.05844      64.4   996.5042       43.59298 886.6830       56.35230 84.41776 1.848297 79.55515 2.538568 4.862617       3.140148 0.09 
1 1 1 -7  18 10 o 85.46011 1.193381  1020.703       28.49399 25.09563      -128.6 1036.758       44.86226 1009.846       36.89050 86.10224 1.864901 84.99139 1.553563 1.110847       2.427223 0.09 
1 1 1 -7  18 11 o 158.7405 1.701591  3523.472       75.46639 48.21333      154.8  3602.720       120.7659 3472.699       96.66425 160.4003 2.694812 157.5426 2.196126 2.857742       3.476346 0.31 
1 1 1 -7  18 12 o 215.0080 2.161661  6468.741       129.8533 48.39343      85.7   6587.297       207.9530 6392.969       166.2492 216.6923 3.434875 213.6267 2.785437 3.065567       4.422332 0.41 
1 1 1 -7  18 13 o 38.87045 1.218474  211.3962       13.21630 65.32275      -145.1 203.1479       15.94038 229.5357       23.63906 38.08809 1.500893 40.44653 2.099069 -2.358444      2.580459 0.11 
1 1 1 -7  18 14 o 77.68858 2.559721  846.3879       55.48395 47.51728      10.3   846.3879       55.48395 0.000000       0.000000 77.68858 2.559721 ?        ?        ?              ?        0.17 
1 1 1 -7  18 15 o 156.4077 2.234951  3425.326       97.66451 35.26596      -115.8 3342.010       161.1353 3473.706       122.7888 154.1731 3.740858 157.4064 2.792064 -3.233322      4.667938 0.23 
1 1 1 -7  18 16 o 42.88126 2.375400  258.4007       28.34750 20.65954      141.7  0.000000       0.000000 258.4007       28.34750 ?        ?        42.88126 2.375400 ?              ?        0.04 
1 1 1 -7  18 17 o 46.74358 1.975663  306.4604       25.74336 16.09074      146.3  284.1664       29.62213 375.2600       52.03737 44.96758 2.366121 51.50674 3.639537 -6.539169      4.341054 0.03 
1 1 1 -7  18 18 o 97.85405 1.815166  1340.595       49.62562 44.73534      24.5   1485.380       82.84301 1259.562       61.97585 102.7896 2.887530 94.78134 2.340393 8.008217       3.716890 0.19 
1 1 1 -7  18 19 o 43.87696 1.859023  270.1463       22.73772 27.21948      -157.4 335.5378       31.39753 198.0311       32.97223 48.85408 2.306811 37.37011 3.188433 11.48397       3.935414 0.05 
1 1 1 -7  18 20 o 18.92561 2.070474  50.82611       10.76946 45.15297      11.3   53.24362       11.53386 34.37999       30.08305 19.36139 2.169461 16.11114 5.533662 3.250252       5.943734 0.04 
1 1 1 -7  18 21 o 13.98362 2.153898  28.09163       8.145269 30.62911      -16.5  28.09163       8.145269 0.000000       0.000000 13.98362 2.153898 ?        ?        ?              ?        0.02 
1 1 1 -7  18 22 o 63.32291 1.243034  561.4607       21.99148 37.18361      -129.0 543.9913       24.65136 629.5596       48.67118 62.30830 1.416068 66.73673 2.615398 -4.428429      2.974148 0.13 
1 1 1 -7  18 23 o 31.54274 1.356161  139.7672       11.92356 42.31511      117.9  140.4709       12.78011 135.0386       33.12708 31.60951 1.450995 30.36236 4.002531 1.247145       4.257422 0.09 
1 1 1 -7  18 24 o 57.71375 1.273681  467.2865       20.53764 40.16130      145.5  482.7499       23.22077 411.7343       44.01245 58.63127 1.417544 53.60591 2.950052 5.025360       3.272955 0.18 
1 1 1 -7  18 25 o 11.70591 3.379329  20.35091       11.66546 19.99788      -29.8  21.59893       12.79109 14.18159       28.43901 12.06194 3.554796 12.75418 5.155977 -0.6922455     6.262641 0.02 
1 1 1 -7  18 26 o 13.00035 2.894888  25.37150       10.24468 37.11068      -132.4 22.66843       10.99246 43.23574       28.25913 12.24355 3.184034 16.54764 5.356389 -4.304094      6.231290 0.04 
1 1 1 -7  18 27 o 18.64048 1.817173  49.91333       9.343759 32.48823      46.2   48.16281       10.03913 61.25243       25.55060 18.25448 2.001175 19.35596 4.758701 -1.101488      5.162358 0.06 
1 1 1 -7  18 28 o 33.72546 1.424837  161.6235       13.39536 37.89014      176.9  168.5387       15.12466 136.4646       28.84899 34.37477 1.579052 29.71489 3.544746 4.659889       3.880545 0.14 
1 1 1 -7  18 29 o 11.54443 2.712681  20.62523       8.600272 3.979582      -36.8  23.52208       9.474222 7.060885       20.50121 12.30420 2.816907 9.952021 4.228137 2.352181       5.080561 0.01 
1 1 1 -7  18 30 o 17.59589 3.030644  48.92653       14.36141 12.58793      -5.5   48.92653       14.36141 0.000000       0.000000 17.59589 3.030644 ?        ?        ?              ?        0.03 
1 1 1 -7  18 31 o 6.757257 3.347658  -41.68919      23.71670 13.72444      -152.8 0.000000       0.000000 -41.68919      23.71670 ?        ?        6.757257 3.347658 ?              ?        0.01 
1 1 1 -7  19 1  o 202.7539 2.310278  5750.369       130.8713 78.49512      44.6   6061.111       195.8250 5499.561       175.9294 208.0046 3.369647 198.1658 3.177598 9.838852       4.631592 0.51 
1 1 1 -7  19 2  o 126.1414 1.489523  2224.011       52.49472 85.25539      158.6  2331.731       87.86662 2164.222       65.46159 129.1002 2.436049 124.4137 1.883249 4.686546       3.079117 0.38 
1 1 1 -7  19 3  o 130.6562 1.522520  2386.143       55.57810 80.85750      -45.3  2415.968       90.95312 2368.370       70.21144 131.4065 2.477365 130.1454 1.930938 1.261124       3.140996 0.38 
1 1 1 -7  19 4  f 134.9805 1.971645  2547.792       74.35509 75.78795      -33.9  0.000000       0.000000 2547.792       74.35509 ?        ?        134.9805 1.971645 ?              ?        0.37 
1 1 1 -7  19 5  o 177.5540 2.075386  4409.090       102.9532 80.11674      177.3  4592.876       214.5574 4354.117       117.3449 180.8807 4.245613 176.4110 2.380826 4.469666       4.867603 0.50 
1 1 1 -7  19 6  o 79.51323 1.872938  884.0869       41.60770 16.23835      -106.1 0.000000       0.000000 884.0869       41.60770 ?        ?        79.51323 1.872938 ?              ?        0.05 
1 1 1 -7  19 7  o 157.2807 1.897196  3459.391       83.36783 83.02231      41.0   3611.281       173.3714 3413.706       95.08235 160.4241 3.868095 156.2120 2.178586 4.212128       4.439414 0.48 
1 1 1 -7  19 8  f 152.0417 1.841015  3232.714       78.20433 13.31332      -139.4 3370.656       160.0463 3189.448       89.63371 155.0026 3.695693 150.9942 2.124714 4.008408       4.262928 0.09 
1 1 1 -7  19 9  o 59.25780 1.084435  490.7276       17.95394 29.11986      -100.4 474.7734       27.68476 502.3077       23.58628 58.24519 1.703085 59.94492 1.408303 -1.699734      2.209936 0.07 
1 1 1 -7  19 10 o 43.90905 1.065828  269.4409       13.07530 38.40461      167.2  282.3610       20.12010 259.9955       17.20318 44.90936 1.606136 43.10192 1.430551 1.807442       2.150849 0.07 
1 1 1 -7  19 11 o 81.95184 1.467872  938.9770       33.60916 4.042834      -142.0 1014.619       43.29246 824.2352       53.32005 85.17013 1.819341 76.68213 2.492084 8.487999       3.085528 0.01 
1 1 1 -7  19 12 o 62.17952 1.260654  540.4512       21.90051 72.25648      27.5   604.8825       29.94918 466.3995       32.10732 65.76735 1.629911 57.70046 1.994654 8.066887       2.575898 0.20 
1 1 1 -7  19 13 o 105.6883 1.206016  1561.395       35.61154 7.042214      91.8   1604.646       49.86183 1516.362       50.87819 107.1109 1.666186 104.1163 1.749050 2.994652       2.415648 0.03 
1 1 1 -7  19 14 o 51.47592 1.592384  370.9635       22.87390 26.26925      -167.5 445.1557       35.52524 318.4228       29.89549 56.33603 2.261641 47.63235 2.252813 8.703671       3.192207 0.06 
1 1 1 -7  19 15 o 97.97964 1.760853  1343.286       48.20253 26.12952      96.2   1416.821       79.91114 1301.226       60.43532 100.4520 2.850212 96.38399 2.244270 4.068024       3.627734 0.11 
1 1 1 -7  19 16 o 93.11763 1.777193  1213.554       46.23570 25.15954      146.7  1537.707       83.18264 1068.633       55.61897 104.6270 2.848278 87.29833 2.282332 17.32865       3.649894 0.10 
1 1 1 -7  19 17 o 22.56186 3.947092  73.89771       23.97503 10.82796      35.6   0.000000       0.000000 73.89771       23.97503 ?        ?        22.56186 3.947092 ?              ?        0.01 
1 1 1 -7  19 18 o 78.36056 1.727159  859.8024       37.81297 21.01723      131.1  865.8671       57.15641 855.0820       50.42513 78.47531 2.610513 78.03818 2.315312 0.4371338      3.489334 0.07 
1 1 1 -7  19 19 o 38.27306 1.886453  205.7879       20.10990 26.50379      -92.1  215.7984       25.86063 190.4746       31.98510 39.13183 2.376569 36.62727 3.156352 2.504562       3.951030 0.05 
1 1 1 -7  19 20 o 26.67276 2.148301  100.5367       15.87404 35.20361      -78.5  87.96171       18.51769 135.3885       30.82801 24.84695 2.711440 30.69229 3.667559 -5.845331      4.561019 0.05 
1 1 1 -7  19 21 o 49.09546 1.824211  338.8107       24.97878 31.66263      104.7  338.7843       32.94258 338.8464       38.31327 48.98004 2.414730 48.88995 2.816834 0.9008789E-01  3.710186 0.09 
1 1 1 -7  19 22 o 19.57871 1.576301  54.15145       8.549695 19.79283      150.5  54.15145       8.549695 0.000000       0.000000 19.57871 1.576301 ?        ?        ?              ?        0.03 
1 1 1 -7  19 23 o 25.62387 1.435088  92.47901       10.23281 15.70986      153.0  92.04828       10.38113 107.2308       60.75238 25.56031 1.459746 25.48047 7.802029 0.7984161E-01  7.937413 0.03 
1 1 1 -7  19 24 o 35.75211 1.944366  181.1986       19.34875 23.60930      1.3    174.9113       23.63216 193.9838       33.69949 34.98051 2.433225 36.49140 3.342470 -1.510891      4.134331 0.07 
1 1 1 -7  19 25 o 18.07854 1.649110  46.52863       8.237983 15.26924      -119.8 45.75100       8.618933 54.74660       28.01890 17.90554 1.744995 18.49581 5.204209 -0.5902729     5.488971 0.02 
1 1 1 -7  19 26 o 15.65847 1.928518  35.42372       8.258881 28.87893      173.9  35.11559       8.705910 38.19503       26.10920 15.55546 2.053274 15.50406 5.155821 0.5140018E-01  5.549633 0.04 
1 1 1 -7  19 27 o 44.51827 1.479434  281.4732       18.37557 28.39271      29.5   281.4732       18.37557 0.000000       0.000000 44.51827 1.479434 ?        ?        ?              ?        0.13 
1 1 1 -7  19 28 o 12.51791 3.064030  24.55208       10.62792 18.08093      -169.9 39.25878       12.09811 -25.16598      22.24421 16.02938 2.803441 7.556139 3.628555 8.473238       4.585379 0.03 
1 1 1 -7  19 29 o 9.369226 3.218374  13.18459       10.17590 10.96011      -1.5   17.77899       10.96547 -15.31595      27.31110 10.57191 3.327467 8.988601 4.229954 1.583313       5.381872 0.01 
1 1 1 -7  19 30 o 13.29195 5.131862  33.40100       27.01351 3.324259      -88.5  0.000000       0.000000 33.40100       27.01351 ?        ?        13.29195 5.131862 ?              ?        0.01 
1 1 1 -7  20 1  o 196.7657 2.646764  5419.651       145.5042 18.70398      140.9  5430.141       178.3560 5398.778       251.5965 196.8548 3.242880 195.9819 4.594918 0.8728790      5.624015 0.15 
1 1 1 -7  20 2  o 28.14022 1.379509  110.9484       10.81278 118.2446      -65.1  156.8884       24.25545 99.55468       12.07945 33.37617 2.622172 26.63537 1.631041 6.740797       3.088054 0.13 
1 1 1 -7  20 3  o 84.56037 1.265739  999.3649       29.90350 28.89754      -57.6  1038.480       51.45069 979.4116       36.74751 86.16088 2.137323 83.70103 1.571398 2.459846       2.652818 0.10 
1 1 1 -7  20 4  f 109.1300 1.745477  1665.237       53.21928 24.25371      -70.6  0.000000       0.000000 1665.237       53.21928 ?        ?        109.1300 1.745477 ?              ?        0.11 
1 1 1 -7  20 5  o 63.87512 1.282832  570.2567       22.89350 54.83580      119.7  602.5167       49.01363 561.2546       25.89140 65.54508 2.682158 63.36401 1.462521 2.181068       3.054985 0.15 
1 1 1 -7  20 6  o 158.9691 1.918469  3534.507       85.20760 7.002511      -45.0  3914.926       186.0519 3433.539       95.85049 166.9722 3.988220 156.6535 2.189996 10.31873       4.549943 0.05 
1 1 1 -7  20 7  o 34.70656 1.341116  168.6237       12.97988 36.61302      -127.3 203.0032       28.54214 159.6600       14.57409 37.97728 2.707762 33.75772 1.549377 4.219555       3.119703 0.05 
1 1 1 -7  20 8  o 36.98938 1.104397  191.3876       11.40057 27.39703      -63.6  194.2059       17.33227 189.2384       15.13571 37.22935 1.670578 36.76150 1.476670 0.4678574      2.229661 0.04 
1 1 1 -7  20 9  f 112.3481 1.366059  1764.506       42.87912 68.20221      96.1   1969.953       72.16087 1652.370       53.31197 118.6432 2.176948 108.6942 1.755527 9.948975       2.796601 0.32 
1 1 1 -7  20 10 o 57.84270 1.227977  467.6738       19.84493 65.50454      78.6   428.1983       25.64844 526.5564       31.32500 55.30882 1.661684 61.32610 1.830295 -6.017284      2.472079 0.17 
1 1 1 -7  20 11 o 103.4079 1.304508  1494.889       37.68873 61.74452      -55.2  1534.484       59.34296 1468.122       48.79243 104.7137 2.028407 102.4512 1.704609 2.262459       2.649552 0.28 
1 1 1 -7  20 12 o 74.36522 1.396608  773.2404       29.01718 54.37474      -113.4 815.4701       36.75260 703.3499       47.28115 76.35085 1.722913 70.82263 2.392926 5.528214       2.948648 0.18 
1 1 1 -7  20 13 o 119.0998 2.270526  1986.715       75.55240 95.90466      126.2  2135.067       109.4467 1851.665       104.4246 123.2717 3.180469 114.7765 3.259711 8.495178       4.554240 0.45 
1 1 1 -7  20 14 o 100.7579 1.754890  1420.634       49.40143 80.88412      -59.0  1435.728       80.82067 1411.631       62.41972 101.1080 2.863941 100.3858 2.225556 0.7221222      3.627017 0.34 
1 1 1 -7  20 15 o 32.33102 1.838915  146.7988       16.54235 42.53647      148.1  177.5849       22.14481 107.9298       24.88265 35.52894 2.242332 27.50965 3.303440 8.019287       3.992589 0.06 
1 1 1 -7  20 16 o 34.58711 1.798350  167.9434       17.31830 40.08871      114.6  161.3141       22.31882 177.9749       27.45476 33.83203 2.376312 35.48823 2.791453 -1.656197      3.665933 0.06 
1 1 1 -7  20 17 o 16.60340 2.817311  39.81255       12.60234 11.42621      -130.2 50.77945       14.89187 12.14320       23.65413 18.78119 2.933924 12.10235 4.764713 6.678841       5.595570 0.01 
1 1 1 -7  20 18 o 27.51187 2.133503  106.8121       16.27118 36.19832      -92.8  123.5780       20.37701 77.31288       27.02918 29.55461 2.490934 22.95818 4.373558 6.596432       5.033166 0.05 
1 1 1 -7  20 19 o 41.73912 2.949745  246.9506       34.17686 12.26974      -154.5 0.000000       0.000000 246.9506       34.17686 ?        ?        41.73912 2.949745 ?              ?        0.03 
1 1 1 -7  20 20 f 74.79308 1.793185  785.0822       37.47118 27.79896      -96.9  831.1102       55.33982 746.1125       50.92016 76.72117 2.585429 72.71008 2.510361 4.011093       3.603659 0.12 
1 1 1 -7  20 21 o 25.45091 2.228428  92.01857       15.68605 37.12642      72.8   100.2794       18.76995 72.88986       28.56235 26.50798 2.566471 21.97764 4.787393 4.530338       5.431934 0.07 
1 1 1 -7  20 22 o 63.12085 1.782382  561.3077       31.40143 12.30676      130.2  524.7911       42.40343 605.6516       46.72746 60.78234 2.502318 65.27641 2.567159 -4.494076      3.584955 0.06 
1 1 1 -7  20 23 o 14.29682 3.436517  30.70830       13.55637 49.01364      -4.0   30.70830       13.55637 0.000000       0.000000 14.29682 3.436517 ?        ?        ?              ?        0.06 
1 1 1 -7  20 24 o 16.00837 3.070048  38.21833       13.23161 8.765049      -179.7 36.41836       13.72498 61.91312       49.79732 15.56447 3.260790 19.66599 7.088466 -4.101521      7.802506 0.01 
1 1 1 -7  20 25 o 59.88046 1.233269  504.7552       20.63259 5.241090      62.8   550.0555       23.92208 373.1764       40.77012 62.45357 1.370979 50.54907 2.898966 11.90450       3.206803 0.03 
1 1 1 -7  20 26 o 33.59221 1.305110  159.6445       12.22558 15.31798      100.1  181.6900       13.75801 76.89280       26.65536 35.81450 1.377515 21.73612 4.536108 14.07838       4.740656 0.06 
1 1 1 -7  20 27 o 18.94836 1.673480  51.69624       8.768406 10.10658      -109.2 52.50217       9.421190 46.47767       23.97343 19.05608 1.790523 16.37900 4.876686 2.677080       5.195001 0.02 
1 1 1 -7  20 28 o 12.99605 2.224019  25.39858       7.785205 26.09917      53.1   27.20280       8.415222 14.68460       20.50671 13.41645 2.329462 10.83827 4.379406 2.578179       4.960402 0.04 
1 1 1 -7  20 29 o 19.47848 5.519786  77.32456       31.40518 4.562634      11.7   0.000000       0.000000 77.32456       31.40518 ?        ?        19.47848 5.519786 ?              ?        0.01 
1 1 1 -7  20 30 o 9.705375 4.494670  -2.051039      28.89038 10.80615      153.4  0.000000       0.000000 -2.051039      28.89038 ?        ?        9.705375 4.494670 ?              ?        0.01 
1 1 1 -7  21 1  o 98.72346 1.343214  1362.357       37.04899 27.92407      165.1  1363.053       61.58008 1361.962       46.38266 98.69470 2.233241 98.69176 1.682147 0.2937317E-02  2.795887 0.11 
1 1 1 -7  21 2  o 59.78009 3.020620  502.0654       50.28677 31.85444      -33.9  0.000000       0.000000 502.0654       50.28677 ?        ?        59.78009 3.020620 ?              ?        0.08 
1 1 1 -7  21 3  o 43.08963 1.479168  259.8788       17.78102 41.64242      -65.9  0.000000       0.000000 259.8788       17.78102 ?        ?        43.08963 1.479168 ?              ?        0.08 
1 1 1 -7  21 4  o 112.7516 1.551026  1777.473       48.85992 28.11249      63.1   1885.657       103.1661 1746.191       55.47613 115.9270 3.188264 111.7399 1.776998 4.187065       3.650035 0.14 
1 1 1 -7  21 5  o 65.89404 1.290234  606.9331       23.75339 51.50964      81.8   635.7458       49.55634 598.3389       27.06508 67.32264 2.639793 65.41946 1.480783 1.903175       3.026752 0.15 
1 1 1 -7  21 6  o 64.33160 1.457510  578.6058       26.19671 14.09892      -166.8 562.6035       46.29190 586.1449       31.77392 63.32439 2.622188 64.71354 1.759008 -1.389149      3.157527 0.04 
1 1 1 -7  21 7  o 121.5077 1.606009  2064.586       54.52086 22.84934      123.6  2089.234       109.8819 2056.536       62.79604 121.9996 3.226550 121.2501 1.853700 0.7495193      3.721133 0.13 
1 1 1 -7  21 8  o 127.0522 1.466589  2257.017       52.05964 30.15614      45.1   2301.761       82.77507 2227.737       66.96095 128.2201 2.310642 126.1870 1.899311 2.033096       2.991061 0.18 
1 1 1 -7  21 9  o 52.56061 1.463352  386.5852       21.46828 45.30771      14.3   450.1210       37.11001 354.6263       26.31949 56.64714 2.349883 50.31063 1.875720 6.336510       3.006705 0.11 
1 1 1 -7  21 10 o 51.57211 1.078041  371.7455       15.53320 16.10289      -114.5 416.5667       24.11561 339.9646       20.30670 54.55267 1.583913 49.28468 1.476408 5.267990       2.165309 0.04 
1 1 1 -7  21 11 o 49.40660 1.079842  341.1959       14.90583 37.30967      -176.6 388.7110       22.69527 305.1515       19.76688 52.69622 1.543168 46.68629 1.517453 6.009937       2.164262 0.08 
1 1 1 -7  21 12 o 49.66277 1.316401  345.1071       18.24933 36.09525      74.0   375.8329       30.12883 327.3019       22.93535 51.76610 2.087457 48.33667 1.700965 3.429428       2.692723 0.08 
1 1 1 -7  21 13 o 20.36841 2.025415  58.66517       11.37352 33.53595      -85.0  53.20480       13.51824 71.89601       21.04275 19.31061 2.569305 22.34657 3.483975 -3.035967      4.328904 0.03 
1 1 1 -7  21 14 o 63.76784 2.405292  571.0063       42.77610 52.19946      135.0  571.0063       42.77610 0.000000       0.000000 63.76784 2.405292 ?        ?        ?              ?        0.16 
1 1 1 -7  21 15 o 6.665548 2.811262  0.5580440      8.953840 63.77846      -18.6  0.4592876      9.917192 0.9935592      20.82610 6.984711 2.952899 10.08873 4.272814 -3.104016      5.193895 0.02 
1 1 1 -7  21 16 o 51.87276 1.703942  377.2067       24.66126 10.80616      -86.9  410.2079       35.18518 345.3394       34.57538 54.01574 2.336993 49.52753 2.506825 4.488209       3.427202 0.03 
1 1 1 -7  21 17 o 85.71128 1.768067  1029.373       42.33966 25.67575      -170.4 1039.079       64.58541 1022.059       56.06845 85.90144 2.694391 85.27432 2.355623 0.6271133      3.578924 0.11 
1 1 1 -7  21 18 o 25.97321 2.229825  95.46902       16.02463 32.91292      -20.6  110.6110       19.40319 62.98407       28.41994 27.92612 2.513736 20.53946 5.000143 7.386663       5.596454 0.05 
1 1 1 -7  21 19 o 41.39516 1.836524  241.0251       21.18725 41.97803      169.1  240.6247       27.53547 241.6062       33.17228 41.26136 2.398916 41.23657 2.897714 0.2479553E-01  3.761854 0.10 
1 1 1 -7  21 20 o 9.359130 4.263156  -13.98463      24.55251 13.09235      7.2    0.000000       0.000000 -13.98463      24.55251 ?        ?        9.359130 4.263156 ?              ?        0.01 
1 1 1 -7  21 21 o 15.80766 2.936764  36.71083       12.49289 44.46508      -14.0  41.70828       14.11920 18.68933       26.81214 16.83083 3.117348 13.23880 5.112337 3.592027       5.987809 0.06 
1 1 1 -7  21 22 o 37.63339 1.918263  200.5434       20.10284 9.027372      146.7  199.9477       25.22983 201.5793       33.26861 37.42745 2.425823 37.27984 3.225820 0.1476097      4.036153 0.03 
1 1 1 -7  21 23 o 8.363236 3.173785  7.518406       10.21440 17.92356      5.4    7.864227       11.18073 5.773250       25.11668 8.658113 3.312123 11.19255 4.713836 -2.534435      5.761112 0.01 
1 1 1 -7  21 24 o 20.93020 2.465194  63.79189       14.13951 5.328250      -147.1 74.86102       16.69864 35.75033       26.57819 22.60934 2.696612 15.22493 5.202161 7.384410       5.859539 0.01 
1 1 1 -7  21 25 o 15.55998 3.550379  37.75517       15.09263 18.13968      96.6   37.75517       15.09263 0.000000       0.000000 15.55998 3.550379 ?        ?        ?              ?        0.03 
1 1 1 -7  21 26 o 29.55433 2.116994  127.0093       17.36463 10.23225      -164.3 178.6925       23.42769 63.99915       25.86783 34.87732 2.419221 19.33826 4.808168 15.53906       5.382482 0.04 
1 1 1 -7  21 27 o 18.63543 2.721729  52.88381       13.75280 18.93600      -31.3  72.24471       18.05456 26.12085       21.22713 21.59817 3.079064 12.68569 4.620183 8.912479       5.552182 0.04 
1 1 1 -7  21 28 o 14.29345 5.368887  39.41662       29.05923 14.57806      79.7   0.000000       0.000000 39.41662       29.05923 ?        ?        14.29345 5.368887 ?              ?        0.03 
1 1 1 -7  21 29 o 9.958706 4.519988  2.835934       27.29269 10.19073      -142.5 0.000000       0.000000 2.835934       27.29269 ?        ?        9.958706 4.519988 ?              ?        0.01 
1 1 1 -7  22 1  o 203.3379 2.340113  5788.415       132.9431 23.04234      169.9  6240.965       291.2373 5669.295       149.4188 210.3444 4.955703 201.1715 2.658447 9.172928       5.623730 0.20 
1 1 1 -7  22 2  f 77.34788 1.356908  836.3692       29.32309 18.98871      1.0    861.6656       62.06281 829.0994       33.27086 78.36040 2.839505 77.00250 1.546495 1.357895       3.233331 0.07 
1 1 1 -7  22 3  o 119.1102 1.607233  1983.969       53.48579 33.32588      -132.3 2215.275       117.1076 1923.003       60.12283 125.5996 3.340194 117.2470 1.835383 8.352516       3.811237 0.18 
1 1 1 -7  22 4  o 90.55547 2.080990  1147.603       52.64966 80.67625      -63.7  1273.592       77.14233 1037.742       72.03545 95.27241 2.901491 85.97653 3.003468 9.295876       4.176059 0.31 
1 1 1 -7  22 5  o 94.59853 1.431655  1251.207       37.83848 86.06126      42.6   1313.314       78.41228 1232.354       43.20132 96.74329 2.904320 93.86987 1.647252 2.873428       3.338939 0.34 
1 1 1 -7  22 6  o 33.09312 1.642799  153.5455       15.14165 17.46279      -23.4  111.5849       25.15497 177.3873       18.96153 28.00842 3.276422 35.55444 1.915914 -7.546015      3.795480 0.03 
1 1 1 -7  22 7  o 93.30840 1.417611  1217.370       36.95630 68.66629      -103.8 1282.186       75.17959 1196.717       42.43772 95.58921 2.818089 92.49893 1.642119 3.090279       3.261622 0.28 
1 1 1 -7  22 8  o 36.67873 1.255821  188.2986       12.85025 87.31425      -12.0  202.9657       17.15888 169.5670       19.39118 38.05896 1.617381 34.74895 2.005863 3.310009       2.576705 0.14 
1 1 1 -7  22 9  o 67.49356 1.124017  636.7751       21.19562 31.18217      -149.1 690.2151       33.39793 600.7359       27.42672 70.23933 1.701878 65.53938 1.497824 4.699951       2.267127 0.10 
1 1 1 -7  22 10 o 184.8126 2.145845  4783.391       110.8002 62.52214      -20.7  5190.619       235.8679 4668.083       125.5105 191.7475 4.402794 182.4990 2.461550 9.248413       5.044187 0.47 
1 1 1 -7  22 11 o 92.23719 1.412210  1189.873       36.39285 11.82003      -89.7  1500.849       79.41549 1107.207       40.94518 103.3867 2.751794 88.95673 1.647454 14.42999       3.207253 0.05 
1 1 1 -7  22 12 o 41.03738 1.270138  235.7243       14.54515 54.57246      174.9  287.6038       26.90816 214.3078       17.28862 45.25798 2.134042 39.10419 1.585725 6.153793       2.658695 0.11 
1 1 1 -7  22 13 o 21.68607 2.044079  66.47120       12.23872 24.14657      19.2   73.44783       15.05606 52.88190       21.01296 22.75793 2.404224 18.98892 4.082229 3.769014       4.737604 0.03 
1 1 1 -7  22 14 o 32.16538 2.076175  145.6272       18.55827 44.82964      -89.4  160.2064       20.99369 93.49989       39.69674 33.72349 2.240866 25.05547 5.787369 8.668022       6.206056 0.07 
1 1 1 -7  22 15 o 31.57576 2.388846  140.7655       20.91795 33.61610      40.2   140.7655       20.91795 0.000000       0.000000 31.57576 2.388846 ?        ?        ?              ?        0.05 
1 1 1 -7  22 16 o 72.04489 1.753114  727.3853       35.28775 16.40997      -51.2  923.9225       57.13876 606.2070       44.86636 81.02000 2.527314 65.62654 2.451288 15.39346       3.520814 0.07 
1 1 1 -7  22 17 o 33.28875 1.990055  156.1008       18.42410 30.14818      107.4  183.6005       23.44596 111.7059       29.78999 36.05791 2.339959 27.75150 3.953836 8.306410       4.594370 0.06 
1 1 1 -7  22 18 o 39.80405 1.863415  222.9838       20.66524 7.027674      61.7   217.7081       26.25987 231.5657       33.49226 39.23161 2.407366 40.33195 2.993587 -1.100349      3.841481 0.02 
1 1 1 -7  22 19 o 19.84461 2.498033  56.52767       13.54386 29.91183      69.4   62.48604       15.72905 39.44096       26.63593 20.81866 2.773105 16.40925 5.188826 4.409410       5.883368 0.04 
1 1 1 -7  22 20 o 16.58388 2.739168  40.10176       12.24889 15.16174      -123.0 45.37495       14.10947 23.96933       24.67878 17.60583 2.974263 13.70517 4.983133 3.900656       5.803263 0.02 
1 1 1 -7  22 21 o 26.70932 4.063195  106.6186       29.36634 37.37895      -81.1  0.000000       0.000000 106.6186       29.36634 ?        ?        26.70932 4.063195 ?              ?        0.09 
1 1 1 -7  22 22 o 30.68689 2.074727  134.2483       17.68334 20.00868      119.8  143.9165       21.70094 115.1417       30.50689 31.64614 2.474060 27.62383 4.075014 4.022305       4.767254 0.06 
1 1 1 -7  22 23 o 31.81075 2.008566  144.6168       17.76020 42.65580      -95.4  140.9564       21.89564 151.6572       30.36625 31.19799 2.533796 31.89501 3.463193 -0.6970215     4.291133 0.14 
1 1 1 -7  22 24 o 24.90789 2.239270  89.96838       15.41695 8.124866      38.6   122.9860       19.67668 37.47168       24.81105 29.05298 2.446818 15.21970 5.024763 13.83328       5.588842 0.02 
1 1 1 -7  22 25 o 19.17652 2.614334  54.95513       13.64252 21.32975      141.8  71.02248       17.27626 28.33827       22.23597 21.67127 2.928202 13.35861 4.745715 8.312660       5.576395 0.05 
1 1 1 -7  22 26 o 28.83426 2.833543  126.0033       22.53251 2.159966      -115.5 126.0033       22.53251 0.000000       0.000000 28.83426 2.833543 ?        ?        ?              ?        0.01 
1 1 1 -7  22 28 o 15.37257 5.525493  51.02772       30.23362 5.283123      -111.2 0.000000       0.000000 51.02772       30.23362 ?        ?        15.37257 5.525493 ?              ?        0.01 
1 1 1 -7  23 1  o 116.1114 1.600600  1885.578       51.92403 45.23396      -47.0  2136.977       114.6815 1820.752       58.23503 123.3226 3.331484 114.0775 1.827146 9.245049       3.799638 0.22 
1 1 1 -7  23 2  o 67.04399 1.344007  628.4434       25.17516 28.53939      -97.7  644.7215       52.71162 623.6331       28.65448 67.75564 2.790490 66.77832 1.535841 0.9773178      3.185223 0.08 
1 1 1 -7  23 3  o 34.23582 1.437641  164.1836       13.72064 45.53749      -158.1 148.2707       29.21221 168.6877       15.54162 32.33354 3.278994 34.69138 1.607854 -2.357841      3.651985 0.07 
1 1 1 -7  23 4  o 71.11921 1.334421  707.1791       26.51493 19.57202      -111.4 811.8220       57.31866 678.6907       29.90721 76.05052 2.701927 69.66218 1.536625 6.388344       3.108316 0.06 
1 1 1 -7  23 5  o 42.15883 2.065636  249.4118       24.25655 29.81312      32.7   236.9962       31.41482 267.7427       38.17188 41.01955 2.757165 43.55821 3.158073 -2.538662      4.192301 0.06 
1 1 1 -7  23 6  o 34.76115 1.539504  169.3361       14.91444 20.01311      79.7   183.7533       27.33127 163.2225       17.79796 36.09674 2.730319 34.09986 1.875349 1.996880       3.312337 0.03 
1 1 1 -7  23 7  o 89.98177 1.612989  1132.670       40.55055 37.00660      -74.5  1084.148       68.23997 1159.156       50.41771 87.86732 2.783228 90.99491 1.983148 -3.127594      3.417490 0.15 
1 1 1 -7  23 8  o 82.21992 1.202975  945.1339       27.63405 25.55453      -158.4 1035.441       44.19703 887.1697       35.40889 86.01093 1.839198 79.63417 1.591483 6.376755       2.432174 0.10 
1 1 1 -7  23 9  o 108.1270 1.508504  1635.489       45.57132 57.21337      55.5   1767.064       92.98317 1593.894       52.28079 112.1317 2.970625 106.7174 1.753461 5.414330       3.449527 0.29 
1 1 1 -7  23 10 o 108.4951 1.514660  1646.842       45.91304 16.72679      -42.7  1769.928       93.38076 1607.600       52.72642 112.1964 2.981623 107.1664 1.760997 5.029976       3.462829 0.09 
1 1 1 -7  23 11 o 38.95794 1.089759  212.3633       11.84979 59.35390      123.5  230.3574       16.95905 195.1973       16.56418 40.54781 1.499588 37.31309 1.592568 3.234722       2.187473 0.11 
1 1 1 -7  23 12 o 16.57855 1.455018  38.75346       6.671185 46.42273      -96.7  48.02946       9.466094 29.60034       9.403181 18.42377 1.864642 14.32697 2.436278 4.096795       3.067954 0.04 
1 1 1 -7  23 13 o 29.72850 2.047215  124.4855       16.90003 8.808027      72.2   132.9356       19.18808 95.25683       35.68649 30.69983 2.252783 25.37895 5.207643 5.320885       5.674027 0.01 
1 1 1 -7  23 14 o 58.95470 2.358294  488.8883       38.76590 17.49665      -46.4  488.8883       38.76590 0.000000       0.000000 58.95470 2.358294 ?        ?        ?              ?        0.06 
1 1 1 -7  23 15 o 68.26460 1.718760  653.5518       32.75488 40.38135      148.5  796.1623       51.58938 557.2368       42.39664 75.19984 2.458764 62.90704 2.416740 12.29281       3.447630 0.16 
1 1 1 -7  23 16 o 59.55644 1.789328  498.0440       29.73971 11.86637      42.4   599.8431       43.31986 407.2964       40.90089 65.24063 2.380602 53.66234 2.737091 11.57829       3.627525 0.04 
1 1 1 -7  23 17 o 86.96786 2.717548  1070.398       65.94981 6.624790      -66.2  1070.398       65.94981 0.000000       0.000000 86.96786 2.717548 ?        ?        ?              ?        0.04 
1 1 1 -7  23 18 o 37.45181 1.876934  197.8622       19.57701 25.99748      118.9  218.0900       25.33212 167.8668       30.84777 39.22593 2.321852 34.14026 3.274128 5.085674       4.013840 0.08 
1 1 1 -7  23 19 o 30.61191 1.926018  132.6519       16.38908 25.77540      24.0   128.7151       19.99833 140.7034       28.59988 30.04247 2.402588 31.13382 3.340073 -1.091345      4.114428 0.07 
1 1 1 -7  23 20 o 14.53474 2.953611  31.33710       11.58474 17.99663      -172.5 33.42010       12.85312 22.31832       26.74473 14.96954 3.171908 13.59868 5.141289 1.370862       6.041014 0.02 
1 1 1 -7  23 21 o 16.13518 2.845296  38.49234       12.35802 39.25499      -123.1 41.78468       14.10929 27.64458       25.61079 16.74044 3.131760 14.12225 5.084350 2.618184       5.971477 0.06 
1 1 1 -7  23 22 o 9.200957 3.229542  11.26445       10.27319 22.99041      160.2  20.81595       11.29046 -34.68953      24.76496 11.72955 3.304711 7.791525 3.763422 3.938026       5.008439 0.02 
1 1 1 -7  23 23 o 11.41289 4.647232  12.51677       23.29784 18.00520      32.9   0.000000       0.000000 12.51677       23.29784 ?        ?        11.41289 4.647232 ?              ?        0.02 
1 1 1 -7  23 24 o 35.11381 1.934493  177.7713       18.90491 10.46993      -64.9  227.2567       26.56029 126.9576       26.91439 39.37214 2.426318 28.71343 3.422247 10.65870       4.195092 0.04 
1 1 1 -7  23 25 o 23.22508 2.230550  79.50139       14.29597 8.510999      -59.0  86.87316       18.63114 68.94682       22.29326 23.91219 2.844428 20.46151 4.043072 3.450682       4.943399 0.03 
1 1 1 -7  23 26 o 8.767392 3.301847  10.27555       11.00654 12.10416      80.5   -5.538188      13.77391 38.21127       18.30712 6.954787 3.177578 14.77797 4.223193 -7.823179      5.285108 0.01 
1 1 1 -7  24 1  o 40.23548 1.414467  226.6792       15.87584 29.48339      145.8  173.8800       33.22787 242.2976       18.07203 35.00105 3.442396 41.59020 1.558022 -6.589153      3.778561 0.05 
1 1 1 -7  24 2  o 181.3055 2.134557  4603.633       108.1258 17.44944      -120.0 5081.765       236.6197 4477.443       121.5597 189.6813 4.464939 178.7355 2.434267 10.94580       5.085404 0.14 
1 1 1 -7  24 3  o 76.89922 1.377334  826.9698       29.59185 51.31631      75.2   908.4538       62.55878 803.4821       33.58706 80.41792 2.788575 75.78608 1.586250 4.631836       3.208168 0.18 
1 1 1 -7  24 4  o 176.6223 2.092272  4368.870       103.2463 99.06133      170.9  4888.883       227.2895 4233.671       115.8932 186.0497 4.372598 173.8020 2.386671 12.24771       4.981547 0.63 
1 1 1 -7  24 5  o 58.14873 1.457016  473.2425       23.65229 61.90988      -74.4  571.1973       44.98683 435.8213       27.80553 63.77289 2.529887 55.77356 1.786704 7.999329       3.097199 0.17 
1 1 1 -7  24 6  o 60.72476 1.311427  515.6777       22.24953 60.03201      16.2   537.7772       43.53402 507.8643       25.88566 61.87188 2.523696 60.23118 1.539512 1.640705       2.956203 0.17 
1 1 1 -7  24 7  o 52.37899 1.924747  384.7058       28.11916 88.84075      128.0  436.5620       38.05719 322.3607       41.72895 55.74006 2.449743 47.78194 3.143268 7.958122       3.985144 0.22 
1 1 1 -7  24 8  o 54.15648 1.124002  410.0747       17.00703 35.09964      -164.3 406.0554       24.71180 413.6914       23.44158 53.83850 1.644789 54.35172 1.545268 -0.5132103     2.256808 0.09 
1 1 1 -7  24 9  o 55.68957 1.454740  434.2197       22.61507 41.36267      20.6   388.2461       33.73379 471.7486       30.47848 52.56466 2.302584 58.00473 1.883194 -5.440071      2.974611 0.11 
1 1 1 -7  24 10 o 86.17082 1.220311  1038.547       29.37932 84.91145      -129.5 1105.493       45.86940 991.9784       38.25637 88.83546 1.848102 84.17725 1.626665 4.658211       2.462016 0.35 
1 1 1 -7  24 11 o 95.70654 1.274077  1281.374       34.06813 19.45150      -137.0 1262.058       51.05122 1296.882       45.74376 94.89674 1.925502 96.23093 1.701400 -1.334183      2.569498 0.10 
1 1 1 -7  24 12 o 54.99822 1.236197  423.1608       18.99534 34.62733      97.1   469.0272       36.77674 406.4727       22.18344 57.75730 2.283560 53.86628 1.475402 3.891018       2.718723 0.10 
1 1 1 -7  24 13 o 10.84230 4.358837  8.090446       20.20221 19.06689      8.4    0.000000       0.000000 8.090446       20.20221 ?        ?        10.84230 4.358837 ?              ?        0.01 
1 1 1 -7  24 14 o 38.57377 1.741508  209.0617       18.72004 33.28473      142.9  244.4442       25.21846 165.6359       27.93823 41.65295 2.174546 34.12457 2.959594 7.528381       3.672580 0.08 
1 1 1 -7  24 15 o 57.72596 1.704265  467.9078       27.45639 46.50784      64.7   529.7563       39.77558 411.6143       37.94730 61.29274 2.326945 53.97063 2.523578 7.322113       3.432654 0.17 
1 1 1 -7  24 16 o 35.98137 1.897845  182.5321       19.01125 9.363766      -114.1 222.8643       24.79633 125.0126       29.61207 39.69958 2.244728 29.34146 3.693921 10.35813       4.322482 0.02 
1 1 1 -7  24 17 o 63.23437 2.455193  566.9958       43.29359 15.48364      -48.3  566.9958       43.29359 0.000000       0.000000 63.23437 2.455193 ?        ?        ?              ?        0.08 
1 1 1 -7  24 18 o 6.767515 2.903463  -0.3009719     9.838047 8.056501      -11.5  -0.3009719     9.838047 0.000000       0.000000 6.767515 2.903463 ?        ?        ?              ?        0.00 
1 1 1 -7  24 19 o 25.06665 2.081133  89.59798       14.44362 12.17969      -132.8 84.46691       17.05342 102.6201       27.16746 24.20638 2.560328 26.25500 3.815196 -2.048616      4.594670 0.03 
1 1 1 -7  24 20 o 14.06266 2.851409  29.45947       10.81925 5.579531      162.3  27.11802       12.10738 38.74016       24.10448 13.39731 3.264909 15.81573 4.926959 -2.418412      5.910546 0.01 
1 1 1 -7  24 21 o 17.50172 2.633149  45.11718       12.47704 11.91411      121.7  42.79683       14.24004 52.78612       25.88819 16.86386 3.137789 18.04940 4.974392 -1.185539      5.881351 0.02 
1 1 1 -7  24 22 o 32.52439 2.504123  154.2672       22.57987 22.69924      8.4    154.2672       22.57987 0.000000       0.000000 32.52439 2.504123 ?        ?        ?              ?        0.08 
1 1 1 -7  24 23 o 18.01616 2.639923  48.64499       12.89399 18.82490      -163.9 63.38361       15.85851 19.89745       22.14799 20.50277 2.845025 12.05250 4.648512 8.450271       5.450031 0.04 
1 1 1 -7  24 24 o 23.05084 3.818141  85.70903       23.72944 5.030183      -169.6 0.000000       0.000000 85.70903       23.72944 ?        ?        23.05084 3.818141 ?              ?        0.02 
1 1 1 -7  24 25 o 6.885558 2.959319  1.235041       10.25406 1.023168      -41.5  0.9544781      12.47072 1.820674       18.01725 7.429837 3.228371 8.739901 3.837123 -1.310064      5.014568 0.00 
1 1 1 -7  24 26 o 10.54635 4.631722  10.15780       26.27139 8.393841      47.0   0.000000       0.000000 10.15780       26.27139 ?        ?        10.54635 4.631722 ?              ?        0.01 
1 1 1 -7  24 27 o 13.32112 5.132021  37.25864       26.97327 1.807843      161.7  0.000000       0.000000 37.25864       26.97327 ?        ?        13.32112 5.132021 ?              ?        0.00 
1 1 1 -7  25 1  o 80.64620 1.414961  909.7963       31.88154 76.22480      -146.5 999.3565       67.64634 884.2227       36.14791 84.29350 2.876578 79.48707 1.627706 4.806427       3.305167 0.28 
1 1 1 -7  25 2  o 119.7094 1.635530  2005.571       54.70129 24.80876      58.9   2154.164       114.9597 1962.080       62.19326 123.6632 3.330349 118.3692 1.880588 5.293991       3.824636 0.14 
1 1 1 -7  25 3  o 17.77471 2.268447  45.00507       11.00891 27.65230      98.5   49.92008       22.47258 43.45310       12.62796 18.41533 4.423388 17.39304 2.684985 1.022293       5.174506 0.02 
1 1 1 -7  25 4  o 28.12165 1.637982  111.0608       12.81377 25.44838      -109.4 114.4304       25.18336 109.8837       14.88461 28.33388 3.239395 27.94416 1.918128 0.3897209      3.764691 0.04 
1 1 1 -7  25 5  o 5.075737 2.396986  -10.26633      8.910275 30.09231      -59.1  8.784712       17.43527 -17.00074      10.36619 10.39459 4.091209 5.005121 2.421748 5.389469       4.754246 0.01 
1 1 1 -7  25 6  o 74.64839 1.361832  779.5582       28.40238 67.61836      -44.8  829.2004       56.26710 762.5844       32.90171 76.79392 2.626373 73.81140 1.595454 2.982521       3.072997 0.25 
1 1 1 -7  25 7  o 35.85817 1.753615  180.5002       17.51517 74.17133      139.4  0.000000       0.000000 180.5002       17.51517 ?        ?        35.85817 1.753615 ?              ?        0.14 
1 1 1 -7  25 8  o 109.6681 1.751493  1684.545       53.66602 14.84999      57.5   1826.718       68.04756 1450.623       87.28502 114.1297 2.134043 101.4445 3.083222 12.68520       3.749719 0.08 
1 1 1 -7  25 9  o 82.05685 1.331355  942.1236       30.52247 71.97148      -95.1  977.5740       42.40835 904.0242       43.96426 83.52861 1.817211 80.30546 1.959494 3.223152       2.672428 0.31 
1 1 1 -7  25 10 o 75.64280 1.588498  801.3155       33.57106 37.41053      -143.8 0.000000       0.000000 801.3155       33.57106 ?        ?        75.64280 1.588498 ?              ?        0.16 
1 1 1 -7  25 11 o 36.81268 1.101375  189.7347       11.31501 62.18523      19.1   218.2952       15.74222 159.2092       16.27475 39.45994 1.430269 33.65873 1.736507 5.801212       2.249695 0.14 
1 1 1 -7  25 12 o 16.54790 1.501396  38.67285       6.865955 16.28595      143.1  66.36277       12.64823 27.10442       8.175346 21.63363 2.119796 13.71817 2.207963 7.915462       3.060823 0.02 
1 1 1 -7  25 13 o 57.49774 2.326129  466.1627       37.29048 20.23256      16.5   466.1627       37.29048 0.000000       0.000000 57.49774 2.326129 ?        ?        ?              ?        0.08 
1 1 1 -7  25 14 o 59.17978 2.350027  494.6175       38.77864 21.35853      14.8   494.6175       38.77864 0.000000       0.000000 59.17978 2.350027 ?        ?        ?              ?        0.09 
1 1 1 -7  25 15 f 34.11313 2.975773  166.7194       28.07809 9.550973      -174.5 0.000000       0.000000 166.7194       28.07809 ?        ?        34.11313 2.975773 ?              ?        0.03 
1 1 1 -7  25 16 o 33.84166 1.869054  161.8559       17.60332 23.14032      -146.4 202.8123       22.75721 100.8434       27.77585 37.82357 2.162516 26.11525 3.928387 11.70832       4.484272 0.07 
1 1 1 -7  25 17 o 30.54608 1.951331  132.3247       16.56610 12.07658      49.2   149.4547       20.56046 100.6242       27.96967 32.38303 2.287219 25.98321 3.979382 6.399815       4.589864 0.04 
1 1 1 -7  25 18 o 34.33737 1.924748  167.3267       18.39119 14.36132      -29.7  203.0032       23.67291 113.0122       29.20911 37.72503 2.256318 27.49244 3.913068 10.23258       4.516975 0.05 
1 1 1 -7  25 19 o 24.96809 2.133666  89.35069       14.74159 3.686046      -174.9 93.74815       17.42222 78.26694       27.65956 25.46889 2.479765 22.37919 4.578225 3.089699       5.206666 0.01 
1 1 1 -7  25 20 o 16.54090 3.029987  41.11627       13.48681 20.48939      80.0   41.11627       13.48681 0.000000       0.000000 16.54090 3.029987 ?        ?        ?              ?        0.04 
1 1 1 -7  25 21 o 34.82437 2.416430  176.4772       23.36503 13.17396      -167.0 176.4772       23.36503 0.000000       0.000000 34.82437 2.416430 ?        ?        ?              ?        0.05 
1 1 1 -7  25 22 o 41.95791 2.469122  258.7671       28.81663 23.44372      40.3   258.7671       28.81663 0.000000       0.000000 41.95791 2.469122 ?        ?        ?              ?        0.13 
1 1 1 -7  25 23 o 7.314604 3.027861  3.564055       10.10112 29.00361      -112.3 -2.415796      11.72557 20.77228       19.89101 6.833714 3.043019 11.78349 4.438522 -4.949775      5.381490 0.03 
1 1 1 -7  25 24 o 20.24187 2.368612  61.63622       13.14240 23.88026      123.0  77.45824       18.09471 43.97047       19.11995 22.28371 2.981102 15.85239 4.236115 6.431323       5.179927 0.07 
1 1 1 -7  25 25 o 9.931488 4.480173  3.233156       26.33101 9.328414      -6.7   0.000000       0.000000 3.233156       26.33101 ?        ?        9.931488 4.480173 ?              ?        0.01 
1 1 1 -7  25 26 o 6.263293 3.135778  -50.09195      23.21748 4.695977      -128.0 0.000000       0.000000 -50.09195      23.21748 ?        ?        6.263293 3.135778 ?              ?        0.00 
1 1 1 -7  26 1  o 30.96656 1.650964  134.6426       14.23210 20.02859      -85.0  140.2689       28.79251 132.8234       16.37205 31.36973 3.336288 30.72870 1.916530 0.6410217      3.847584 0.03 
1 1 1 -7  26 2  o 36.04267 1.492981  182.1258       15.00171 17.00455      38.8   173.7272       30.02997 184.9187       17.31738 34.98888 3.104128 36.29812 1.712432 -1.309238      3.545142 0.03 
1 1 1 -7  26 3  o 88.51883 1.443666  1096.550       35.70369 2.063950      -147.9 1188.610       73.63457 1068.254       40.82369 91.87338 2.872203 87.34251 1.672922 4.530869       3.323886 0.01 
1 1 1 -7  26 4  f 91.17103 1.457549  1163.340       37.12708 42.43394      -9.6   1340.051       78.66183 1112.692       42.11295 97.54221 2.889613 89.13547 1.691041 8.406746       3.348057 0.20 
1 1 1 -7  26 5  o 63.47003 1.350013  563.6884       23.93963 25.33805      -97.7  583.8014       46.32016 556.3579       27.96397 64.40038 2.579589 63.01591 1.589588 1.384468       3.030028 0.09 
1 1 1 -7  26 6  o 90.65798 1.679758  1151.239       42.54649 23.92758      128.5  0.000000       0.000000 1151.239       42.54649 ?        ?        90.65798 1.679758 ?              ?        0.12 
1 1 1 -7  26 7  o 38.43573 1.453935  207.1131       15.58501 11.24031      -6.2   248.6455       28.29519 189.0254       18.67281 41.99451 2.421896 36.67710 1.827994 5.317410       3.034327 0.03 
1 1 1 -7  26 8  o 101.6943 2.878753  1459.026       81.70988 11.44867      -91.3  1459.026       81.70988 0.000000       0.000000 101.6943 2.878753 ?        ?        ?              ?        0.07 
1 1 1 -7  26 9  o 52.16854 1.598435  381.6988       23.27030 23.99601      -13.7  0.000000       0.000000 381.6988       23.27030 ?        ?        52.16854 1.598435 ?              ?        0.08 
1 1 1 -7  26 10 o 95.80359 2.799609  1296.509       74.85553 50.62250      140.8  0.000000       0.000000 1296.509       74.85553 ?        ?        95.80359 2.799609 ?              ?        0.30 
1 1 1 -7  26 11 o 73.45335 1.338914  755.7228       27.47737 19.85365      -5.3   886.2670       37.90649 611.1823       39.88683 79.47875 1.707072 65.87898 2.170025 13.59977       2.760997 0.10 
1 1 1 -7  26 12 o 26.64956 1.179972  99.64300       8.763841 14.19794      85.1   118.5363       17.26347 93.08355       10.17204 28.93651 2.150739 25.72991 1.420520 3.206593       2.577510 0.03 
1 1 1 -7  26 13 o 39.09395 1.746580  215.2405       19.02879 8.773133      -4.1   274.4268       26.03879 147.4044       27.87666 44.07232 2.120902 32.01627 3.157498 12.05605       3.803685 0.03 
1 1 1 -7  26 14 o 17.32021 2.163964  43.01086       10.24378 19.56143      -146.8 32.52253       11.41953 86.22097       23.17863 14.87703 2.851138 24.25662 3.523111 -9.379596      4.532251 0.03 
1 1 1 -7  26 15 o 11.38092 2.788180  19.20413       8.794586 7.411919      179.3  25.07463       9.576921 -12.38724      22.21634 13.03243 2.718313 8.873660 4.047124 4.158768       4.875288 0.01 
1 1 1 -7  26 16 o 10.15745 4.405521  -0.7517702     23.13606 20.63906      -63.6  0.000000       0.000000 -0.7517702     23.13606 ?        ?        10.15745 4.405521 ?              ?        0.02 
1 1 1 -7  26 17 o 36.29216 1.887575  186.9763       19.07360 10.77141      5.6    255.5205       25.70992 103.0706       28.44531 42.33291 2.181114 26.12086 4.026991 16.21205       4.579729 0.04 
1 1 1 -7  26 18 o 19.81738 2.402907  57.04269       13.03289 8.093000      -80.9  71.40443       15.27203 18.55303       25.00146 22.16608 2.510151 12.64458 4.921842 9.521507       5.524978 0.02 
1 1 1 -7  26 19 o 9.982699 3.107409  14.71884       9.590221 4.071050      175.3  10.56457       10.50537 35.49475       23.49329 9.035693 3.255918 14.96119 4.886864 -5.925500      5.872176 0.00 
1 1 1 -7  26 20 o 15.58192 2.756241  36.55807       11.56020 9.788676      125.4  40.73433       13.36075 24.12011       23.05746 16.35263 3.036116 12.90258 4.795236 3.450052       5.675587 0.02 
1 1 1 -7  26 21 o 8.967310 3.360458  10.22846       11.37043 16.96935      -116.9 10.22846       11.37043 0.000000       0.000000 8.967310 3.360458 ?        ?        ?              ?        0.02 
1 1 1 -7  26 22 o 8.221262 3.091326  8.507522       9.639476 8.030657      -116.9 4.453467       10.98636 22.06735       20.09260 7.688227 3.167706 11.96553 4.470570 -4.277306      5.479083 0.01 
1 1 1 -7  26 23 o 7.987559 3.094298  7.640919       9.845462 27.45244      119.1  9.107454       12.13892 4.821499       16.83114 8.693554 3.416136 8.859000 3.799171 -0.1654463     5.109177 0.03 
1 1 1 -7  26 24 o 9.569340 4.015533  10.01323       18.12236 4.770430      21.5   0.000000       0.000000 10.01323       18.12236 ?        ?        9.569340 4.015533 ?              ?        0.01 
1 1 1 -7  26 25 o 10.68407 4.633873  15.17272       25.59604 9.469779      -94.5  0.000000       0.000000 15.17272       25.59604 ?        ?        10.68407 4.633873 ?              ?        0.01 
1 1 1 -7  27 1  o 72.35230 1.689665  733.6152       34.15575 48.26701      70.1   872.3601       60.69960 669.3289       41.31776 78.64074 2.766972 69.00960 2.145578 9.631142       3.501377 0.21 
1 1 1 -7  27 2  o 16.14501 2.475819  37.49266       10.81209 25.12973      -94.6  58.62840       22.98158 31.48467       12.25280 19.92063 4.258292 14.66517 3.088210 5.255464       5.260237 0.02 
1 1 1 -7  27 3  o 52.71407 1.371523  389.2745       20.18233 24.92072      1.1    462.3432       40.86836 365.7074       23.20998 57.26003 2.561093 51.06250 1.628988 6.197529       3.035260 0.08 
1 1 1 -7  27 4  o 22.91247 2.292666  74.51162       14.47963 27.33398      82.7   0.000000       0.000000 74.51162       14.47963 ?        ?        22.91247 2.292666 ?              ?        0.04 
1 1 1 -7  27 5  o 26.16663 1.719534  96.40294       12.50132 41.24857      -175.8 81.01032       22.01549 103.7282       15.18740 23.67825 3.427454 27.10799 2.019798 -3.429739      3.978319 0.07 
1 1 1 -7  27 6  o 28.14747 1.608219  111.4053       12.59459 13.86136      -160.5 115.5572       21.50783 109.2387       15.53712 28.49704 2.734916 27.81974 2.012578 0.6772995      3.395620 0.02 
1 1 1 -7  27 7  o 18.81928 2.425729  50.67905       12.45795 46.39688      28.9   48.08675       16.71647 53.91736       18.68361 18.12179 3.427177 19.17377 3.620397 -1.051983      4.985260 0.06 
1 1 1 -7  27 8  o 35.51661 1.292714  176.8892       12.80618 47.49298      -85.9  204.0562       16.19622 131.5741       20.91770 38.12299 1.523672 30.45170 2.480077 7.671293       2.910731 0.11 
1 1 1 -7  27 9  o 25.29448 2.137269  90.68368       14.96292 16.78004      100.2  0.000000       0.000000 90.68368       14.96292 ?        ?        25.29448 2.137269 ?              ?        0.03 
1 1 1 -7  27 10 o 20.34962 1.466914  58.37837       8.284142 18.31493      128.4  59.50658       8.792629 49.46175       24.71857 20.53642 1.543739 18.10780 4.806453 2.428623       5.048279 0.03 
1 1 1 -7  27 11 o 45.67266 1.168018  292.4427       14.89225 18.45329      -62.6  331.6577       19.88857 242.3954       22.46821 48.59175 1.466654 41.44329 1.945888 7.148457       2.436710 0.07 
1 1 1 -7  27 12 o 47.98132 1.403048  323.4293       18.78835 10.80586      108.0  410.3988       32.17529 278.4302       23.14411 53.85854 2.142518 44.41651 1.869206 9.442032       2.843293 0.05 
1 1 1 -7  27 13 f 37.82797 1.693631  201.8803       17.85419 19.35543      -153.2 222.6734       23.81543 175.1970       26.97865 39.61285 2.160021 34.93578 2.787098 4.677067       3.526132 0.07 
1 1 1 -7  27 14 o 11.57542 2.694119  19.88993       8.548970 19.78383      -89.5  19.74651       9.317123 20.65371       21.50091 11.51637 2.898355 12.70854 4.646575 -1.192163      5.476416 0.02 
1 1 1 -7  27 15 o 19.66130 2.110335  55.47122       11.41122 20.67070      19.9   64.49125       13.17649 28.41028       22.82270 21.17664 2.262048 14.04475 4.820007 7.131892       5.324409 0.04 
1 1 1 -7  27 16 o 37.94340 1.761446  204.1909       18.62214 7.245143      -106.2 239.4789       24.57116 156.5671       28.54463 40.94841 2.155310 32.65523 3.168452 8.293179       3.832029 0.03 
1 1 1 -7  27 17 o 5.310627 2.311448  -0.8909846     6.415445 14.21197      -141.4 1.116422       6.724745 -21.21958      21.39990 5.856843 2.451105 7.834630 3.704320 -1.977787      4.441835 0.01 
1 1 1 -7  27 18 o 6.591878 3.236446  -37.57034      20.52102 8.742825      45.2   0.000000       0.000000 -37.57034      20.52102 ?        ?        6.591878 3.236446 ?              ?        0.01 
1 1 1 -7  27 19 o 13.09212 3.049609  26.50077       10.94661 13.10460      -107.0 37.50690       12.70685 -5.174994      21.55679 15.64689 3.016036 9.019799 4.062658 6.627093       5.059808 0.02 
1 1 1 -7  27 20 o 8.394270 3.118184  9.011006       9.747515 12.71842      18.7   9.884710       11.14764 6.173492       20.08954 8.831763 3.323624 9.820443 4.179333 -0.9886799     5.339785 0.01 
1 1 1 -7  27 21 o 8.658196 3.119443  10.43698       9.642732 10.80181      96.4   2.356595       11.24219 32.92886       18.75633 7.373308 3.131729 13.83036 4.351689 -6.457054      5.361429 0.01 
1 1 1 -7  27 22 o 15.25520 2.706337  36.25927       11.11244 14.21034      13.5   30.59371       14.32199 44.82955       17.61488 13.43554 3.698765 16.14213 3.940711 -2.706590      5.404634 0.03 
1 1 1 -7  27 23 o 10.65336 3.819226  18.86230       14.43389 11.53969      -179.6 18.86230       14.43389 0.000000       0.000000 10.65336 3.819226 ?        ?        ?              ?        0.02 
1 1 1 -7  27 24 o 13.74444 5.184089  41.40273       27.15503 10.85487      -74.4  0.000000       0.000000 41.40273       27.15503 ?        ?        13.74444 5.184089 ?              ?        0.02 
1 1 1 -7  27 25 o 9.813108 4.469654  8.055199       26.98308 0.9193450     -174.5 0.000000       0.000000 8.055199       26.98308 ?        ?        9.813108 4.469654 ?              ?        0.00 
1 1 1 -7  28 1  o 78.90551 1.428251  872.5701       31.48637 26.62720      -170.4 1017.499       66.24524 830.2742       35.78714 84.77370 2.800782 76.92476 1.665137 7.848938       3.258383 0.14 
1 1 1 -7  28 2  o 25.96791 3.029869  96.80868       21.56966 30.42490      -75.0  101.4443       24.52757 80.99123       45.30724 26.50355 3.389876 22.97406 6.668071 3.529490       7.480269 0.05 
1 1 1 -7  28 3  o 49.02518 1.613168  337.5264       22.06570 27.77546      138.3  0.000000       0.000000 337.5264       22.06570 ?        ?        49.02518 1.613168 ?              ?        0.10 
1 1 1 -7  28 4  o 100.5126 1.518945  1416.742       42.65534 26.77226      -162.9 1620.588       89.60579 1357.014       48.50354 106.8656 3.004129 98.30479 1.765989 8.560760       3.484754 0.19 
1 1 1 -7  28 5  o 49.93808 1.356301  349.7449       18.90586 34.63497      -57.5  391.1107       34.98627 332.6836       22.46895 52.59962 2.386917 48.65684 1.655240 3.942783       2.904685 0.13 
1 1 1 -7  28 6  o 60.79483 1.338746  518.0235       22.73922 17.17953      -135.4 590.2944       43.13119 490.2030       26.76037 64.62080 2.393090 59.07212 1.622970 5.548679       2.891524 0.08 
1 1 1 -7  28 7  o 26.72733 1.626180  100.6816       12.08579 30.32151      28.8   135.4755       19.68192 79.62081       15.31275 30.89708 2.296444 23.63154 2.350390 7.265535       3.286029 0.07 
1 1 1 -7  28 8  o 5.546514 2.439046  -1.893100      7.306637 22.58111      179.7  -1.400780      8.951838 -2.875717      12.64679 6.281121 2.732171 7.315704 3.213222 -1.034583      4.217767 0.01 
1 1 1 -7  28 9  o 32.08472 1.283920  144.6044       11.48601 14.10421      177.0  166.6258       14.15101 102.0818       19.66410 34.41562 1.475127 26.67730 2.674308 7.738321       3.054165 0.04 
1 1 1 -7  28 10 o 12.16132 1.588741  21.14404       5.269200 2.617406      100.5  20.21905       5.944282 24.53662       11.38402 11.83816 1.858376 12.83418 3.188904 -0.9960251     3.690890 0.00 
1 1 1 -7  28 11 o 37.55758 1.191176  198.0684       12.48345 15.94485      112.8  246.4737       16.49662 133.2085       19.09575 41.85832 1.412618 30.57379 2.251298 11.28453       2.657787 0.06 
1 1 1 -7  28 12 o 45.21834 1.143504  287.0383       14.43493 22.00218      -77.2  296.1976       28.00855 283.7255       16.84425 45.63488 2.203271 44.91462 1.343822 0.7202568      2.580749 0.10 
1 1 1 -7  28 13 o 16.33963 2.528563  38.99648       11.17074 11.12265      84.3   38.99648       11.17074 0.000000       0.000000 16.33963 2.528563 ?        ?        ?              ?        0.02 
1 1 1 -7  28 14 o 32.67650 1.789974  151.6046       16.27913 4.783103      3.7    179.0553       20.83458 108.5767       26.08455 35.40996 2.115597 26.98126 3.546022 8.428698       4.129167 0.02 
1 1 1 -7  28 15 o 17.42876 2.188987  44.04501       10.42458 22.56522      -3.9   49.53814       11.91756 26.14897       21.51078 18.44465 2.367131 13.38847 4.675112 5.056179       5.240227 0.05 
1 1 1 -7  28 16 o 19.92018 2.169812  57.55042       11.88113 22.92883      160.7  75.03290       13.94147 11.16522       22.70894 22.75514 2.221142 11.18742 4.575721 11.56772       5.086324 0.06 
1 1 1 -7  28 17 o 16.68680 2.257169  40.88681       10.25362 21.15119      -120.5 37.90794       11.65112 51.11780       21.59237 15.88664 2.722906 17.68873 4.389895 -1.802097      5.165791 0.05 
1 1 1 -7  28 18 o 14.82591 2.731615  33.42975       10.89813 3.426281      2.5    53.39577       13.00478 -13.66293      19.97257 18.92348 2.522524 7.885278 3.680529 11.03820       4.461998 0.01 
1 1 1 -7  28 19 o 4.816916 2.247941  -6.296277      7.445080 17.85812      43.1   -1.417585      8.163390 -30.41587      18.15114 5.824869 2.569118 6.262454 3.068358 -0.4375849     4.001898 0.01 
1 1 1 -7  28 20 o 12.12398 4.266629  24.38371       17.93869 1.108364      -171.7 0.000000       0.000000 24.38371       17.93869 ?        ?        12.12398 4.266629 ?              ?        0.00 
1 1 1 -7  28 21 o 9.545366 3.150825  14.35727       9.755936 1.414814      -109.7 17.30970       11.98257 8.551768       16.80273 10.35232 3.493530 9.266639 3.876043 1.085680       5.218090 0.00 
1 1 1 -7  28 22 o 6.608347 2.860204  1.190109       9.710685 9.482628      -145.0 7.749644       12.17937 -10.25604      16.08860 8.274446 3.363500 6.922208 3.254106 1.352238       4.679993 0.01 
1 1 1 -7  28 23 o 10.69648 4.713541  15.37134       27.42055 11.65491      37.7   0.000000       0.000000 15.37134       27.42055 ?        ?        10.69648 4.713541 ?              ?        0.02 
1 1 1 -7  29 1  o 25.68134 1.991775  93.51911       14.17956 33.58258      162.9  0.000000       0.000000 93.51911       14.17956 ?        ?        25.68134 1.991775 ?              ?        0.08 
1 1 1 -7  29 2  o 22.98755 1.794249  74.81053       11.43233 25.50118      44.3   95.61968       22.00866 67.12083       13.37892 25.69663 3.130038 21.68284 2.240726 4.013784       3.849415 0.05 
1 1 1 -7  29 3  o 19.18537 2.014319  52.46244       10.63632 41.65417      -80.4  63.67006       19.42554 47.66367       12.71105 20.80209 3.464146 18.15807 2.577901 2.644014       4.318087 0.07 
1 1 1 -7  29 4  o 46.44714 2.072911  305.0962       26.83211 17.58463      -97.1  312.2392       32.10819 288.5587       48.85497 46.87265 2.460418 44.44797 3.976055 2.424679       4.675754 0.08 
1 1 1 -7  29 5  f 18.81998 1.938277  50.45888       10.04610 29.83744      41.2   57.61626       15.57858 45.36356       13.14427 19.90844 2.884740 17.65458 2.754728 2.253855       3.988766 0.05 
1 1 1 -7  29 6  o 36.88563 1.400628  191.3180       14.40791 19.97220      161.4  221.5275       24.51436 175.3757       17.80833 39.50280 2.230229 35.23330 1.815205 4.269501       2.875568 0.07 
1 1 1 -7  29 7  o 21.26692 1.839231  64.24150       10.82098 7.755936      88.1   79.71171       15.37652 49.06297       15.23087 23.59088 2.364788 18.26513 3.095034 5.325752       3.895056 0.02 
1 1 1 -7  29 8  o 18.86353 2.038167  50.89227       10.57134 4.971529      -166.7 61.79854       13.75735 35.16795       16.51895 20.71699 2.422509 15.23852 3.872549 5.478477       4.567842 0.01 
1 1 1 -7  29 9  o 10.81641 1.896802  17.00262       5.523233 11.38950      103.9  22.44651       6.169377 -4.978805      12.39694 12.48194 1.822848 6.920753 3.101984 5.561185       3.597927 0.01 
1 1 1 -7  29 10 o 7.463192 3.063299  3.060889       10.22332 3.722474      -116.7 0.000000       0.000000 3.060889       10.22332 ?        ?        7.463192 3.063299 ?              ?        0.00 
1 1 1 -7  29 11 o 28.95420 1.056771  117.7799       8.534420 15.63819      91.3   137.6353       12.15974 98.50317       11.98122 31.23902 1.396741 26.36754 1.634410 4.871481       2.149926 0.05 
1 1 1 -7  29 12 o 28.68452 1.800072  117.0085       14.35334 15.43139      -13.2  152.9113       18.90664 68.16728       22.05178 32.71438 2.079305 21.13161 3.877947 11.58277       4.400226 0.05 
1 1 1 -7  29 13 o 10.47737 2.664859  16.46820       7.817706 20.74427      137.7  18.15189       8.598922 8.444653       18.77136 10.98195 2.795722 10.24251 4.171140 0.7394361      5.021401 0.03 
1 1 1 -7  29 14 o 6.399857 2.508513  3.725387       6.531454 22.81800      -136.4 2.476907       6.986061 12.39239       18.40670 6.246375 2.544299 10.68765 4.204526 -4.441272      4.914417 0.02 
1 1 1 -7  29 15 o 19.31075 2.330865  54.65619       12.32146 10.15114      -61.0  54.65619       12.32146 0.000000       0.000000 19.31075 2.330865 ?        ?        ?              ?        0.03 
1 1 1 -7  29 16 o 5.922025 2.412523  2.322556       6.282201 11.32124      99.4   4.476384       6.681581 -14.09532      18.44727 6.600733 2.551240 7.509335 3.515527 -0.9086018     4.343703 0.01 
1 1 1 -7  29 17 o 7.628839 2.731994  7.748259       7.383579 4.693940      106.7  12.35780       8.019147 -17.92209      18.92410 9.053332 2.844992 7.260707 3.447729 1.792625       4.469991 0.01 
1 1 1 -7  29 18 o 16.42876 2.335063  40.50161       10.41652 14.61215      39.2   45.22217       12.24766 28.15986       19.80364 17.22529 2.628015 12.91804 4.487323 4.307244       5.200243 0.04 
1 1 1 -7  29 19 o 7.688704 2.931035  7.298531       8.736101 11.46517      162.9  3.876731       10.19598 16.74727       16.94294 7.309173 3.035282 10.63389 4.074914 -3.324712      5.081128 0.01 
1 1 1 -7  29 20 o 23.72697 2.088839  84.06425       13.70585 11.56589      -88.6  155.4130       19.85486 19.11678       18.94326 32.17622 2.222271 10.96043 4.279093 21.21579       4.821735 0.05 
1 1 1 -7  29 21 o 6.143021 2.945303  -14.76620      14.52636 9.222892      -51.3  0.000000       0.000000 -14.76620      14.52636 ?        ?        6.143021 2.945303 ?              ?        0.01 
1 1 1 -7  29 22 o 9.184809 4.212831  1.980380       24.52650 7.714412      -99.5  0.000000       0.000000 1.980380       24.52650 ?        ?        9.184809 4.212831 ?              ?        0.01 
1 1 1 -7  29 23 o 8.897692 4.118637  1.409373       24.21501 8.311780      93.7   0.000000       0.000000 1.409373       24.21501 ?        ?        8.897692 4.118637 ?              ?        0.01 
1 1 1 -7  30 1  o 24.07495 1.704258  82.10406       11.38925 37.20453      78.3   107.1544       22.76198 73.73776       13.15436 27.14483 3.054260 22.72621 2.095299 4.418617       3.703888 0.09 
1 1 1 -7  30 2  o 5.590049 2.494124  -3.025714      7.917283 15.81163      -162.1 -1.529113      14.25010 -3.693976      9.522224 7.931573 3.448652 6.109756 2.729998 1.821817       4.398419 0.01 
1 1 1 -7  30 3  o 48.41629 1.374906  329.7145       18.57955 22.56896      6.2    415.3641       35.92080 298.4310       21.70908 53.98628 2.387411 45.97855 1.692846 8.007736       2.926680 0.12 
1 1 1 -7  30 4  o 4.987491 2.312901  -6.445457      7.689317 22.52604      139.8  -12.64235      11.68100 -1.706794      10.21460 5.825891 2.749190 6.652131 2.905611 -0.8262401     4.000078 0.01 
1 1 1 -7  30 5  o 33.35415 2.447111  159.3852       22.64545 8.468450      -26.5  159.3852       22.64545 0.000000       0.000000 33.35415 2.447111 ?        ?        ?              ?        0.03 
1 1 1 -7  30 6  o 20.59925 1.727221  60.31308       9.849096 18.22556      150.1  65.14055       14.69637 56.37718       13.27003 21.21402 2.529331 19.73514 2.459955 1.478876       3.528299 0.04 
1 1 1 -7  30 7  o 8.525998 2.788648  10.12428       7.648953 24.69626      -40.7  14.05172       10.29637 5.287674       11.42613 9.953845 3.234089 8.205860 3.285238 1.747985       4.610002 0.02 
1 1 1 -7  30 8  o 12.62124 2.444322  23.51811       8.307844 8.608583      105.8  29.00865       11.12575 16.59800       12.49045 13.92149 2.952115 10.79629 3.565218 3.125196       4.628797 0.01 
1 1 1 -7  30 9  o 27.58231 1.503968  107.6423       11.54605 10.69580      87.6   136.9651       17.62723 85.60805       15.28027 30.96389 2.049121 24.38288 2.269075 6.581013       3.057384 0.04 
1 1 1 -7  30 10 o 25.45937 1.502638  91.83512       10.64087 11.52166      1.9    118.7846       16.47305 72.53851       13.93925 28.79907 2.060939 22.41041 2.256984 6.388664       3.056378 0.04 
1 1 1 -7  30 11 o 5.986424 1.805564  5.139800       3.270380 5.792267      84.1   6.525478       3.654839 -0.4266041     7.325285 6.679086 1.879690 5.768713 2.490460 0.9103727      3.120196 0.00 
1 1 1 -7  30 12 o 20.55478 3.480644  64.69651       19.27602 10.56003      -135.4 0.000000       0.000000 64.69651       19.27602 ?        ?        20.55478 3.480644 ?              ?        0.03 
1 1 1 -7  30 13 o 23.75596 1.945276  81.37372       12.79817 22.43574      -9.7   117.9252       16.47892 25.81710       20.31628 28.56569 2.079009 12.98498 4.542812 15.58071       4.995941 0.07 
1 1 1 -7  30 14 f 11.33745 2.596418  19.59538       8.046938 17.01070      -169.0 21.77081       8.938266 10.29077       18.48544 11.91743 2.741588 10.19382 4.143737 1.723602       4.968588 0.03 
1 1 1 -7  30 15 f 4.894410 2.172082  -1.638438      5.923144 10.68173      -23.6  1.389512       6.286234 -25.60168      17.68434 5.680488 2.373033 6.443468 3.128379 -0.7629805     3.926581 0.01 
1 1 1 -7  30 16 o 10.95032 2.706870  18.67477       8.233703 19.65012      57.5   21.96178       9.126410 4.295742       19.08817 11.85213 2.800776 9.311493 4.020081 2.540636       4.899530 0.04 
1 1 1 -7  30 17 o 9.140142 2.989669  12.80849       8.791404 12.72258      -179.9 12.80849       8.791404 0.000000       0.000000 9.140142 2.989669 ?        ?        ?              ?        0.02 
1 1 1 -7  30 18 o 17.74070 2.303368  47.73202       11.14754 4.303729      120.1  59.39229       14.26521 29.44325       17.86554 19.55831 2.681063 12.82550 4.264899 6.732810       5.037605 0.01 
1 1 1 -7  30 19 o 12.98000 2.695099  26.90832       9.453650 3.710956      -67.4  27.11802       11.50432 26.47226       16.58967 12.70688 3.233115 12.09423 4.110418 0.6126566      5.229586 0.01 
1 1 1 -7  30 20 o 8.334466 3.205164  9.829622       10.50779 9.192408      -117.0 26.27775       14.24526 -9.800924      15.56246 12.01632 3.793985 6.760491 3.185016 5.255831       4.953650 0.01 
1 1 1 -7  30 21 o 9.196284 4.237109  2.637323       25.19959 6.076546      71.4   0.000000       0.000000 2.637323       25.19959 ?        ?        9.196284 4.237109 ?              ?        0.01 
1 1 1 -7  30 22 o 8.349789 3.935667  -4.407634      23.81417 12.06836      115.7  0.000000       0.000000 -4.407634      23.81417 ?        ?        8.349789 3.935667 ?              ?        0.02 
1 1 1 -7  31 1  o 14.21598 2.418770  29.67937       9.263136 12.49691      8.4    27.86281       16.88000 30.46213       11.08060 13.53322 4.106380 14.28151 2.876592 -0.7482910     5.013696 0.02 
1 1 1 -7  31 2  o 23.18316 1.716594  76.43154       11.03975 11.06245      -154.3 93.44260       19.93410 68.90597       13.25870 25.27283 2.874136 21.87977 2.198713 3.393063       3.618701 0.03 
1 1 1 -7  31 3  f 16.64057 2.131694  40.05111       9.683372 24.63685      -134.5 63.03986       16.62936 28.25690       11.91111 20.66460 2.965132 13.66649 3.179554 6.998113       4.347593 0.05 
1 1 1 -7  31 4  o 23.42890 2.055936  78.69927       13.32147 3.650630      131.9  92.58322       18.38954 63.36847       19.32399 25.22402 2.648908 20.50073 3.499278 4.723293       4.388811 0.01 
1 1 1 -7  31 5  o 13.12384 2.416694  25.43446       8.534805 15.23578      87.4   45.24126       12.87071 9.889259       11.40232 17.51236 2.718668 9.090271 3.373293 8.422091       4.332466 0.02 
1 1 1 -7  31 6  o 29.36540 1.495875  122.0880       12.23232 11.40521      -141.3 171.3401       20.25418 93.80906       15.34739 34.58802 2.105917 25.53464 2.171855 9.053381       3.025201 0.04 
1 1 1 -7  31 7  o 13.75222 3.134856  28.78023       11.77617 12.93133      -60.6  33.11454       12.69752 2.123609       31.48917 14.75838 3.173774 11.67930 5.101527 3.079077       6.008196 0.02 
1 1 1 -7  31 8  o 19.80115 1.746241  56.12599       9.561740 10.79459      132.7  69.30374       13.62423 43.33519       13.42271 21.85174 2.264372 16.99552 2.932742 4.856218       3.705180 0.03 
1 1 1 -7  31 9  o 27.07450 1.270802  103.6393       9.585963 2.698394      -22.1  124.2468       11.88097 65.20290       16.22598 29.60060 1.440944 20.92558 2.849327 8.675026       3.192958 0.01 
1 1 1 -7  31 10 o 22.72155 1.216848  73.03995       7.696584 12.50015      -9.4   89.99394       9.963206 47.94979       12.12034 25.17225 1.422451 18.01378 2.473477 7.158464       2.853323 0.04 
1 1 1 -7  31 11 o 34.11107 1.155654  164.3509       10.99782 17.32048      -73.6  249.6652       15.70902 82.33839       15.40205 41.97326 1.341293 23.68767 2.358570 18.28559       2.713286 0.09 
1 1 1 -7  31 12 o 16.06783 2.261888  38.24399       9.873382 6.008242      -122.0 62.75340       12.34282 -5.306783      16.45304 20.69070 2.167269 7.802621 3.528601 12.88808       4.141024 0.02 
1 1 1 -7  31 13 o 20.00934 2.045872  58.69230       11.27645 15.53703      63.0   82.36622       14.21657 18.52907       18.51715 23.66669 2.174320 11.31004 4.277548 12.35666       4.798446 0.05 
1 1 1 -7  31 14 o 23.20378 3.310550  84.95885       20.85414 17.65092      114.7  0.000000       0.000000 84.95885       20.85414 ?        ?        23.20378 3.310550 ?              ?        0.07 
1 1 1 -7  31 15 o 17.07122 2.149929  43.47690       10.02722 2.596078      -51.1  40.77252       12.04490 49.58256       18.09821 16.20497 2.759160 17.13819 3.871402 -0.9332218     4.754021 0.01 
1 1 1 -7  31 16 o 10.62305 2.740387  17.96198       8.186922 11.64218      26.4   17.95137       9.626045 17.98973       15.56508 10.52526 3.078900 10.65390 3.943515 -0.1286459     5.003092 0.02 
1 1 1 -7  31 17 o 9.395523 2.861486  14.18454       8.186373 4.241021      -151.5 22.68747       9.751993 -6.105482      15.06434 11.76584 2.967495 7.079934 3.267043 4.685909       4.413569 0.01 
1 1 1 -7  31 18 o 4.636142 2.215340  -9.117638      8.068789 14.77754      -108.1 -14.39356      8.694275 23.64233       21.66486 4.379596 2.141128 11.39515 4.536484 -7.015556      5.016385 0.01 
1 1 1 -7  31 19 o 5.415737 2.551859  -7.845277      9.996871 12.41707      56.1   -6.787145      10.93754 -13.21526      24.63973 5.815345 2.717422 8.104964 3.872446 -2.289619      4.730774 0.01 
1 1 1 -7  31 20 o 7.422191 3.395638  -1.519150      15.79798 7.957378      -161.0 0.000000       0.000000 -1.519150      15.79798 ?        ?        7.422191 3.395638 ?              ?        0.01 
1 1 1 -7  31 21 o 9.469666 4.305198  10.29530       24.88813 2.180795      -125.4 0.000000       0.000000 10.29530       24.88813 ?        ?        9.469666 4.305198 ?              ?        0.00 
1 1 1 -7  32 1  o 16.41420 2.188821  39.34225       9.787883 30.76849      -43.1  43.42703       17.17054 37.37600       11.91294 16.64066 3.779615 15.78154 2.804596 0.8591185      4.706511 0.07 
1 1 1 -7  32 2  o 20.79135 1.898897  62.18901       10.90886 23.78758      159.5  59.96521       18.13271 63.45045       13.65676 19.81038 3.398417 20.83114 2.389738 -1.020765      4.154526 0.07 
1 1 1 -7  32 3  o 38.49130 1.757771  211.3402       18.85332 27.76716      21.3   273.4719       28.36835 162.1887       25.23168 43.45446 2.345315 33.21121 2.743717 10.24324       3.609499 0.14 
1 1 1 -7  32 4  o 31.96052 1.470643  144.9459       13.09683 5.693576      58.9   191.3539       22.76357 121.9828       16.01250 36.36734 2.251400 29.12793 1.979367 7.239408       2.997782 0.03 
1 1 1 -7  32 5  o 37.22758 1.420768  196.4558       14.75030 31.85645      -125.7 299.0622       26.88230 152.2570       17.64348 45.55429 2.117954 32.55440 1.948750 12.99989       2.878083 0.16 
1 1 1 -7  32 6  o 11.66062 3.470082  21.03574       12.14077 6.599203      -161.9 0.000000       0.000000 21.03574       12.14077 ?        ?        11.66062 3.470082 ?              ?        0.01 
1 1 1 -7  32 7  o 26.05779 1.631794  97.07328       11.82029 5.211098      14.0   181.3661       19.72436 49.83762       14.76531 35.46103 1.998954 18.08933 3.028484 17.37169       3.628709 0.02 
1 1 1 -7  32 8  f 6.448561 2.468721  4.430613       6.214655 4.246230      30.8   0.8889747      7.687608 11.11042       10.55774 6.108350 2.591900 9.060625 3.264137 -2.952275      4.168038 0.00 
1 1 1 -7  32 9  o 22.58687 1.935269  74.05458       12.09502 12.79752      2.0    114.2395       15.33939 8.007932       19.66537 28.06848 1.968524 10.00955 4.190463 18.05893       4.629802 0.05 
1 1 1 -7  32 10 o 25.02211 1.224054  88.91161       8.531305 10.23406      -172.1 123.7763       11.54426 46.95921       12.66344 29.45904 1.406673 17.59645 2.658656 11.86259       3.007854 0.04 
1 1 1 -7  32 11 o 20.32203 1.944823  60.41659       10.90769 16.61065      -29.4  83.05372       14.35696 29.51027       16.77550 23.71700 2.191437 13.23908 4.108005 10.47792       4.655974 0.06 
1 1 1 -7  32 12 o 10.30613 2.599037  16.53240       7.481249 25.00831      155.6  15.90033       8.598294 18.50197       15.17798 10.05822 2.900521 10.90747 3.915695 -0.8492498     4.872955 0.05 
1 1 1 -7  32 13 o 11.10683 2.732580  19.48944       8.420514 6.158309      -71.6  27.30900       9.903291 -0.9170436     15.99825 13.16709 2.779439 7.975197 3.552691 5.191893       4.510753 0.01 
1 1 1 -7  32 14 o 8.866338 2.741431  12.30313       7.478417 13.48354      13.1   15.67498       8.786957 3.443050       14.24370 9.882681 2.954819 8.082439 3.480937 1.800241       4.565947 0.02 
1 1 1 -7  32 15 o 9.661055 3.783658  13.61668       14.84907 9.612637      -104.5 0.000000       0.000000 13.61668       14.84907 ?        ?        9.661055 3.783658 ?              ?        0.02 
1 1 1 -7  32 16 o 11.30166 2.879631  21.10741       9.117261 4.684817      176.2  30.72739       11.18302 2.038748       15.74462 13.59688 3.022151 8.008101 3.548277 5.588780       4.660866 0.01 
1 1 1 -7  32 17 o 11.64639 2.985535  22.91559       9.759065 9.900378      134.6  23.89060       12.59031 21.44807       15.44626 11.52751 3.555810 10.84234 3.942309 0.6851749      5.309010 0.02 
1 1 1 -7  32 18 o 6.245478 2.794539  -0.7816501     10.01499 3.138273      -109.2 8.994781       13.09220 -14.57206      15.54930 8.355791 3.451879 6.271003 3.017166 2.084788       4.584622 0.00 
1 1 1 -7  32 19 o 17.16586 2.785843  49.13648       12.90319 9.541208      -19.5  79.90269       18.92276 22.39890       17.64040 21.32917 3.280335 10.61419 4.133494 10.71499       5.276966 0.04 
1 1 1 -7  32 21 o 8.862655 4.146927  6.227597       25.61292 5.016903      14.0   0.000000       0.000000 6.227597       25.61292 ?        ?        8.862655 4.146927 ?              ?        0.01 
1 1 1 -7  33 1  o 12.47708 2.965220  24.23220       10.18350 16.87994      32.4   49.40446       16.81413 9.649539       12.79769 17.64006 3.534898 9.085691 3.525607 8.554371       4.992535 0.03 
1 1 1 -7  33 2  o 20.28810 1.967730  59.92582       11.01377 7.173731      1.7    82.07977       18.33656 47.42225       13.77556 23.27791 2.880868 17.61126 2.900568 5.666653       4.088117 0.02 
1 1 1 -7  33 3  o 9.943378 2.923996  15.20725       8.662290 16.78678      176.4  11.38193       13.50712 17.87964       11.28961 9.519467 3.640728 10.73468 3.375960 -1.215209      4.965079 0.03 
1 1 1 -7  33 4  o 12.92480 3.228361  26.45258       11.62271 13.48811      -168.7 0.000000       0.000000 26.45258       11.62271 ?        ?        12.92480 3.228361 ?              ?        0.03 
1 1 1 -7  33 5  o 24.01285 1.881022  83.68483       12.51903 7.805940      35.5   129.5745       18.72028 46.55903       16.83809 29.66673 2.275942 16.96876 3.659405 12.69798       4.309426 0.03 
1 1 1 -7  33 6  o 36.19702 1.454038  187.0999       14.67489 8.225328      84.5   294.8608       26.51492 139.5151       17.61951 44.92316 2.118529 30.91229 2.051712 14.01087       2.949184 0.05 
1 1 1 -7  33 7  o 15.38030 2.180909  35.23082       9.109090 4.800326      -147.6 52.99473       12.84566 17.26334       12.91905 18.74404 2.516429 10.57432 3.626515 8.169725       4.414072 0.01 
1 1 1 -7  33 8  o 3.570879 1.719341  -7.316828      5.071515 16.25909      -7.8   -4.999647      5.846707 -14.35848      10.19221 4.274527 1.993911 5.004635 2.416582 -0.7301083     3.132977 0.01 
1 1 1 -7  33 9  o 10.75621 2.259809  17.66107       6.574866 2.350447      133.0  22.97393       8.165872 7.868174       11.08649 12.21593 2.477428 8.292027 3.262769 3.923907       4.096744 0.00 
1 1 1 -7  33 10 o 16.65572 1.439882  40.01977       6.634670 15.62273      -135.4 59.09205       8.363217 7.635820       10.89776 20.24049 1.489338 8.170503 3.228710 12.06999       3.555657 0.05 
1 1 1 -7  33 11 o 6.366831 2.319844  5.253194       5.352520 14.59888      130.3  3.317184       7.367185 7.417628       7.789686 6.400355 2.610612 7.500477 2.787246 -1.100122      3.818906 0.02 
1 1 1 -7  33 12 o 7.319604 2.659482  7.388330       7.027598 5.650919      -38.0  5.769264       8.093532 12.34927       14.16732 7.116360 2.791507 9.410919 3.692781 -2.294559      4.629162 0.01 
1 1 1 -7  33 13 o 9.466559 2.816135  14.51452       7.997152 7.527403      -44.9  25.03643       9.457201 -11.89096      14.98175 12.42989 2.791660 6.501245 3.081430 5.928648       4.157953 0.01 
1 1 1 -7  33 14 o 3.686349 1.792750  -9.354041      5.872697 14.82602      61.3   -8.484886      6.424668 -13.77019      14.48185 4.029005 1.938712 6.171548 2.954120 -2.142544      3.533473 0.01 
1 1 1 -7  33 15 o 14.65949 2.739904  35.06316       10.80937 1.148870      -101.4 52.84195       14.44163 12.41426       16.30004 17.82043 3.007534 9.327744 3.852340 8.492685       4.887309 0.00 
1 1 1 -7  33 16 o 9.839953 3.180463  16.86392       9.965361 14.71808      -117.3 21.73261       12.97872 9.870708       15.55479 10.83602 3.635734 8.768352 3.702120 2.067666       5.188859 0.03 
1 1 1 -7  33 17 o 8.820617 3.733433  10.93949       15.88364 5.525855      75.9   0.000000       0.000000 10.93949       15.88364 ?        ?        8.820617 3.733433 ?              ?        0.01 
1 1 1 -7  33 18 o 15.22826 3.166252  41.20463       13.03139 5.321131      144.3  103.8888       19.44137 -9.935581      17.56019 24.78853 2.859495 6.876877 3.281120 17.91165       4.352293 0.02 
1 1 1 -7  33 19 f 9.797885 4.483002  17.72602       27.54564 7.086948      -2.2   0.000000       0.000000 17.72602       27.54564 ?        ?        9.797885 4.483002 ?              ?        0.01 
1 1 1 -7  33 20 o 10.72685 4.749738  31.18573       28.16592 2.696899      84.2   0.000000       0.000000 31.18573       28.16592 ?        ?        10.72685 4.749738 ?              ?        0.01 
1 1 1 -7  34 1  o 11.11934 3.100953  19.79997       9.994955 3.340782      -101.0 24.53990       16.12099 16.84026       12.73884 12.11784 4.051826 10.39545 3.599634 1.722393       5.419839 0.01 
1 1 1 -7  34 2  o 11.96699 5.381769  9.984016       37.66240 7.547145      45.4   0.000000       0.000000 9.984016       37.66240 ?        ?        11.96699 5.381769 ?              ?        0.01 
1 1 1 -7  34 3  o 16.54122 2.391919  41.42256       10.73357 20.66427      -94.9  58.95306       17.13102 30.09274       13.77202 19.17118 3.318434 13.44678 3.596062 5.724403       4.893227 0.06 
1 1 1 -7  34 4  o 18.71593 2.284176  52.59236       11.69689 10.05006      52.7   72.70304       17.81837 37.36359       15.50554 21.50580 3.051063 14.89541 3.733512 6.610397       4.821628 0.04 
1 1 1 -7  34 5  f 9.450684 3.044217  13.94273       9.134877 16.22860      148.2  16.41977       13.98153 12.09782       12.06636 10.32530 3.751258 9.260986 3.463561 1.064309       5.105701 0.03 
1 1 1 -7  34 6  o 9.160257 2.950255  13.05657       8.579869 14.29918      100.0  23.35588       12.24343 3.118189       12.02700 11.84711 3.474216 7.598123 3.233643 4.248989       4.746222 0.02 
1 1 1 -7  34 7  o 11.71587 2.513597  21.45084       7.981240 22.89238      -63.2  36.09371       11.76916 8.983013       10.85994 15.05798 2.902717 8.390713 3.249991 6.667267       4.357546 0.05 
1 1 1 -7  34 8  o 16.81070 1.978540  42.16211       9.114946 2.325521      150.3  54.02598       12.07113 26.42400       13.90308 18.82570 2.345767 12.35168 3.722227 6.474023       4.399726 0.01 
1 1 1 -7  34 9  o 11.85235 2.188831  21.58542       6.981211 10.07075      -167.0 35.99822       9.292182 2.907115       10.57821 15.35709 2.230909 7.128662 3.033196 8.228423       3.765267 0.02 
1 1 1 -7  34 10 o 4.227199 1.832353  -0.1792959     3.997525 11.60801      62.4   1.017690       4.427145 -5.464159      9.302425 4.745842 1.987643 5.512615 2.552085 -0.7667727     3.234789 0.01 
1 1 1 -7  34 11 o 12.75838 1.772453  24.37554       6.147626 11.90433      -100.2 31.98781       10.49222 20.39602       7.586223 14.03663 2.773821 11.31001 2.470113 2.726617       3.714235 0.03 
1 1 1 -7  34 12 f 20.27505 2.119770  62.83037       11.83051 7.803976      61.8   91.99122       15.70838 24.61240       17.98313 24.34662 2.338013 11.36249 4.232527 12.98413       4.835348 0.03 
1 1 1 -7  34 13 o 10.70299 3.395032  20.41491       11.39509 4.655462      -23.8  20.41491       11.39509 0.000000       0.000000 10.70299 3.395032 ?        ?        ?              ?        0.01 
1 1 1 -7  34 14 o 19.61063 2.294811  60.48342       12.33581 4.953443      -105.2 103.2777       17.39516 17.19047       17.49623 25.44423 2.478339 9.904130 4.029349 15.54010       4.730520 0.02 
1 1 1 -7  34 15 f 10.09249 3.232023  18.41722       10.30736 13.51544      -177.5 16.69668       13.73705 20.63383       15.59216 9.592153 3.670826 10.29746 3.918089 -0.7053032     5.369020 0.03 
1 1 1 -7  34 16 o 8.679540 3.241716  12.92832       10.56291 7.205583      26.4   -0.2287844     13.79901 31.54897       16.41592 7.028433 3.199370 12.16452 4.088990 -5.136087      5.191898 0.01 
1 1 1 -7  34 17 o 6.095367 2.774550  -1.369364      10.37676 13.18267      17.6   2.121699       13.75008 -5.988107      15.81570 7.204362 3.244840 6.766917 3.194983 0.4374456      4.553779 0.02 
1 1 1 -7  34 18 o 9.191829 4.260323  12.73401       26.03596 4.987631      -157.2 0.000000       0.000000 12.73401       26.03596 ?        ?        9.191829 4.260323 ?              ?        0.01 
1 1 1 -7  35 1  o 15.17409 3.326172  38.53717       13.71141 8.222265      -36.5  36.51385       18.20832 41.18724       20.83846 14.01644 4.267320 14.60306 4.585772 -0.5866289     6.264130 0.03 
1 1 1 -7  35 2  o 6.726814 2.911460  1.270352       10.06171 7.065223      -145.1 2.902774       15.79878 0.1564469      13.05064 8.230308 3.603827 7.312847 3.235833 0.9174604      4.843365 0.01 
1 1 1 -7  35 3  o 20.76785 2.123649  64.99067       12.14882 12.88413      72.4   114.6596       20.58288 38.43561       15.05003 26.99400 2.768333 14.87094 3.649919 12.12306       4.581001 0.06 
1 1 1 -7  35 4  f 5.853143 2.768889  -10.21442      11.98585 10.21075      51.3   -9.638357      12.65670 -15.22047      37.31076 6.098845 2.872998 9.806391 4.706605 -3.707546      5.514186 0.01 
1 1 1 -7  35 5  o 17.19495 2.251403  45.28347       10.55640 3.779377      78.0   95.82975       17.13993 14.39190       13.39937 24.85864 2.501853 9.612844 3.638036 15.24579       4.415266 0.01 
1 1 1 -7  35 6  o 10.79342 2.975302  19.39582       9.260414 15.76239      -77.9  23.56594       12.57755 14.45915       13.68480 11.58107 3.550696 9.602204 3.666508 1.978868       5.103991 0.04 
1 1 1 -7  35 7  o 19.48568 1.793754  56.48611       9.655875 11.92505      75.7   84.18046       15.33886 38.30797       12.42717 23.29752 2.390393 15.18097 3.036108 8.116555       3.864185 0.05 
1 1 1 -7  35 8  o 5.892508 2.488922  1.944503       7.035206 12.99307      166.2  18.13279       9.320477 -19.49172      10.72536 10.34903 3.030272 4.674608 2.303835 5.674422       3.806600 0.01 
1 1 1 -7  35 9  o 9.609792 3.283612  15.73363       10.58917 12.59883      -55.2  0.000000       0.000000 15.73363       10.58917 ?        ?        9.609792 3.283612 ?              ?        0.03 
1 1 1 -7  35 10 o 5.840700 2.621091  -1.404651      8.880856 6.039987      74.7   0.000000       0.000000 -1.404651      8.880856 ?        ?        5.840700 2.621091 ?              ?        0.01 
1 1 1 -7  35 11 o 9.727831 2.329982  15.29827       6.249077 5.229855      -73.7  21.38886       11.67658 12.85362       7.397653 10.81442 3.437464 8.780952 2.728510 2.033465       4.388727 0.01 
1 1 1 -7  35 12 o 11.27611 3.140145  22.73553       10.25718 1.651064      99.8   41.80377       13.76170 -1.097876      15.38543 15.25147 3.323716 7.295589 3.342701 7.955885       4.713888 0.00 
1 1 1 -7  35 13 o 6.830577 2.909486  4.046187       9.751181 7.902662      116.3  16.10085       12.93930 -11.79879      14.83471 9.403490 3.571292 6.194810 2.971786 3.208680       4.646034 0.01 
1 1 1 -7  35 14 o 9.510402 3.394252  16.85761       11.38718 11.31407      -83.8  57.25340       15.61332 -29.04666      16.64385 17.80943 3.257883 5.526408 2.749139 12.28303       4.262812 0.02 
1 1 1 -7  35 15 o 15.30069 3.852358  47.80029       16.45520 4.662338      3.7    47.80029       16.45520 0.000000       0.000000 15.30069 3.852358 ?        ?        ?              ?        0.02 
1 1 1 -7  35 16 o 5.969469 2.722528  -1.287623      10.05313 6.349274      -139.5 1.462464       13.09185 -5.239475      15.69381 6.927333 3.138712 6.719532 3.175634 0.2078009      4.464993 0.01 
1 1 1 -7  36 1  o 5.852801 2.681190  -3.781500      9.892900 4.807781      -148.7 5.990792       18.68521 -7.587837      11.66147 8.799244 3.883675 5.936409 2.784271 2.862834       4.778608 0.01 
1 1 1 -7  36 2  o 6.453021 2.828056  0.7962008      9.747902 8.420969      -119.4 31.12844       18.38341 -11.06828      11.49736 12.46313 4.323752 5.553383 2.651113 6.909743       5.071808 0.01 
1 1 1 -7  36 3  o 9.685429 3.250193  16.03615       10.37205 10.71698      152.8  44.22912       18.86428 3.820256       12.41745 14.90127 4.295987 7.507083 3.241743 7.394184       5.381858 0.02 
1 1 1 -7  36 4  o 5.276499 2.492618  -7.929547      9.650160 12.01881      -23.8  13.59530       15.25427 -22.29191      12.46047 9.372222 3.780659 4.992755 2.464885 4.379467       4.513207 0.01 
1 1 1 -7  36 5  f 4.403256 2.130419  -10.86195      8.019437 3.324177      163.5  -14.40311      13.49919 -8.930621      9.969281 5.797099 2.794728 5.264729 2.500653 0.5323696      3.750169 0.00 
1 1 1 -7  36 6  o 6.929661 3.019726  2.374825       10.97711 11.12989      38.3   1.719894       13.63768 3.579863       18.49876 7.382382 3.284894 8.366672 3.766414 -0.9842892     4.997640 0.02 
1 1 1 -7  36 7  o 8.495821 3.031013  11.86891       9.079534 15.58668      -130.0 41.28815       14.49790 -7.115323      11.64625 15.03264 3.515078 5.900581 2.772206 9.132060       4.476707 0.03 
1 1 1 -7  36 8  o 8.969286 3.376184  13.68730       11.50453 7.929589      42.9   0.000000       0.000000 13.68730       11.50453 ?        ?        8.969286 3.376184 ?              ?        0.02 
1 1 1 -7  36 9  o 12.04446 3.271952  26.52298       11.29385 10.13943      145.1  0.000000       0.000000 26.52298       11.29385 ?        ?        12.04446 3.271952 ?              ?        0.03 
1 1 1 -7  36 10 o 8.931659 3.078361  14.02528       9.312264 13.77003      -62.9  0.000000       0.000000 14.02528       9.312264 ?        ?        8.931659 3.078361 ?              ?        0.03 
1 1 1 -7  36 11 o 6.381348 2.563384  4.882616       6.980960 7.337632      158.5  0.000000       0.000000 4.882616       6.980960 ?        ?        6.381348 2.563384 ?              ?        0.01 
1 1 1 -7  36 12 o 7.056234 3.263144  -1.173298      15.14693 10.87247      87.7   0.000000       0.000000 -1.173298      15.14693 ?        ?        7.056234 3.263144 ?              ?        0.02 
1 1 1 -7  36 13 o 19.69870 2.408065  64.07137       12.97785 7.655821      -86.1  85.80372       19.05918 45.28419       17.72074 21.53738 3.270023 14.16332 4.186710 7.374066       5.312400 0.04 
1 1 1 -7  36 14 o 6.371304 2.832893  1.735438       10.12364 7.120978      -170.3 8.948948       13.20821 -8.537048      15.76190 7.880389 3.372214 6.433814 3.080263 1.446575       4.567258 0.01 
1 1 1 -7  37 1  o 18.42381 2.351149  54.15123       11.82699 2.310460      -140.0 91.34190       22.55631 40.04981       13.88936 22.01558 3.804705 14.79826 3.426925 7.217319       5.120507 0.01 
1 1 1 -7  37 2  o 18.20117 2.966278  56.63433       14.56519 1.760666      -20.6  118.1162       23.53861 18.48800       18.54102 25.75178 3.351022 9.954452 4.109653 15.79733       5.302697 0.01 
1 1 1 -7  37 3  o 13.72416 2.989331  32.77806       11.13705 2.778632      -7.4   72.79853       20.42539 15.84584       13.28575 19.40701 3.902460 9.393001 3.606133 10.01401       5.313510 0.01 
1 1 1 -7  37 4  o 6.057184 2.721443  -0.6720254     9.605179 7.721504      -81.6  8.274817       16.12759 -5.590001      11.95715 8.398615 3.660033 6.071442 2.838455 2.327173       4.631703 0.01 
1 1 1 -7  37 5  o 7.097169 2.916419  6.038046       9.280166 6.242144      -22.8  18.23210       17.09249 0.9409227      11.05081 9.780955 3.981339 6.616046 2.949612 3.164909       4.954924 0.01 
1 1 1 -7  37 6  o 10.26402 3.390237  19.95467       11.29426 5.969957      137.4  0.000000       0.000000 19.95467       11.29426 ?        ?        10.26402 3.390237 ?              ?        0.01 
1 1 1 -7  37 7  o 7.514866 3.178021  6.750774       11.49286 3.507623      -100.9 0.000000       0.000000 6.750774       11.49286 ?        ?        7.514866 3.178021 ?              ?        0.01 
1 1 1 -7  37 8  o 7.768842 3.558215  2.789900       17.41162 2.984691      54.2   0.000000       0.000000 2.789900       17.41162 ?        ?        7.768842 3.558215 ?              ?        0.00 
1 1 1 -7  37 9  o 7.958898 3.165261  10.32213       10.53673 7.423995      -171.2 0.000000       0.000000 10.32213       10.53673 ?        ?        7.958898 3.165261 ?              ?        0.01 
1 1 1 -7  37 10 o 10.37285 3.048663  20.12575       9.418807 3.404829      17.2   0.000000       0.000000 20.12575       9.418807 ?        ?        10.37285 3.048663 ?              ?        0.01 
1 1 1 -7  37 11 o 6.089366 2.948308  -12.32558      15.42832 2.038856      -172.2 0.000000       0.000000 -12.32558      15.42832 ?        ?        6.089366 2.948308 ?              ?        0.00 
1 1 1 -7  37 12 o 12.90988 3.228112  32.03485       11.61183 1.164556      -127.0 62.31416       16.29992 0.8341493      16.54606 18.02822 3.359674 7.275081 3.380286 10.75314       4.765893 0.00 
1 1 1 -7  38 1  o 6.407921 3.004004  -4.805202      13.54752 4.150589      -37.2  0.000000       0.000000 -4.805202      13.54752 ?        ?        6.407921 3.004004 ?              ?        0.01 
1 1 1 -7  38 2  o 14.12889 2.984171  35.67068       11.41002 5.158941      102.1  56.94785       20.90237 26.63951       13.61791 15.55086 4.533635 11.31868 3.721953 4.232183       5.865729 0.02 
1 1 1 -7  38 3  o 6.540387 2.871728  2.579551       10.09384 3.667883      73.7   -8.561275      17.61585 8.025388       12.31621 6.813777 3.260617 7.730704 3.280494 -0.9169264     4.625285 0.01 
1 1 1 -7  38 4  o 9.834313 3.406397  19.04074       11.40823 8.092459      -137.5 0.000000       0.000000 19.04074       11.40823 ?        ?        9.834313 3.406397 ?              ?        0.02 
1 1 1 -7  38 5  o 6.514908 2.917940  1.414744       10.94773 7.688507      99.9   0.000000       0.000000 1.414744       10.94773 ?        ?        6.514908 2.917940 ?              ?        0.01 
1 1 1 -7  38 6  o 9.941377 3.483868  20.07413       11.95179 8.245303      -11.9  0.000000       0.000000 20.07413       11.95179 ?        ?        9.941377 3.483868 ?              ?        0.02 
1 1 1 -7  38 7  o 5.258604 2.540256  -10.99141      11.29049 15.70789      158.7  0.000000       0.000000 -10.99141      11.29049 ?        ?        5.258604 2.540256 ?              ?        0.02 
1 1 1 -6  0  1  o 403.7630 8.517983  22840.25       959.9259 47.65754      180.0  22840.25       959.9259 22840.25       959.9259 403.7630 8.517983 403.7630 8.517983 0.000000       0.000000 0.46 
1 1 1 -6  0  2  o 131.4706 3.276414  2419.615       120.1789 63.19238      0.0    2419.615       120.1789 2419.615       120.1789 131.4706 3.276414 131.4706 3.276414 0.000000       0.000000 0.21 
1 1 1 -6  0  5  o 227.7366 3.555990  7252.903       226.1338 8.375198      0.0    7252.903       226.1338 7252.903       226.1338 227.7366 3.555990 227.7366 3.555990 0.000000       0.000000 0.07 
1 1 1 -6  0  6  o 224.0541 3.502988  7020.502       219.1608 120.3779      180.0  7020.502       219.1608 7020.502       219.1608 224.0541 3.502988 224.0541 3.502988 0.000000       0.000000 0.81 
1 1 1 -6  0  7  o 373.4421 5.576784  19514.83       581.5670 103.8914      0.0    19514.83       581.5670 19514.83       581.5670 373.4421 5.576784 373.4421 5.576784 0.000000       0.000000 0.94 
1 1 1 -6  0  8  f 523.8341 6.303457  38397.30       922.2353 61.45483      180.0  38397.30       922.2353 38397.30       922.2353 523.8341 6.303457 523.8341 6.303457 0.000000       0.000000 0.86 
1 1 1 -6  0  9  o 36.80946 2.216987  191.3539       22.60863 8.682132      180.0  191.3539       22.60863 191.3539       22.60863 36.80946 2.216987 36.80946 2.216987 0.000000       0.000000 0.01 
1 1 1 -6  0  10 o 158.4446 3.749910  3513.885       165.7904 8.572646      0.0    3513.885       165.7904 3513.885       165.7904 158.4446 3.749910 158.4446 3.749910 0.000000       0.000000 0.03 
1 1 1 -6  0  11 o 567.1447 5.903955  44973.32       935.2800 23.70079      0.0    44973.32       935.2800 44973.32       935.2800 567.1447 5.903955 567.1447 5.903955 0.000000       0.000000 0.20 
1 1 1 -6  0  13 o 469.8451 5.687961  30868.10       746.4122 149.0500      180.0  30868.10       746.4122 30868.10       746.4122 469.8451 5.687961 469.8451 5.687961 0.000000       0.000000 0.73 
1 1 1 -6  0  14 o 83.47697 1.882633  974.9990       43.85752 4.194448      180.0  974.9990       43.85752 974.9990       43.85752 83.47697 1.882633 83.47697 1.882633 0.000000       0.000000 0.00 
1 1 1 -6  0  15 o 377.8646 5.658348  19973.26       597.0588 211.3974      0.0    19973.26       597.0588 19973.26       597.0588 377.8646 5.658348 377.8646 5.658348 0.000000       0.000000 0.86 
1 1 1 -6  0  16 o 429.8408 5.215338  25841.86       626.1191 102.2295      180.0  25841.86       626.1191 25841.86       626.1191 429.8408 5.215338 429.8408 5.215338 0.000000       0.000000 0.63 
1 1 1 -6  0  17 o 72.47748 1.823864  735.3100       36.87945 66.06249      180.0  735.3100       36.87945 735.3100       36.87945 72.47748 1.823864 72.47748 1.823864 0.000000       0.000000 0.10 
1 1 1 -6  0  18 o 171.9697 2.355805  4135.003       113.1406 48.74924      0.0    4135.003       113.1406 4135.003       113.1406 171.9697 2.355805 171.9697 2.355805 0.000000       0.000000 0.20 
1 1 1 -6  0  19 o 111.7875 2.243926  1748.584       70.01929 48.70351      0.0    1748.584       70.01929 1748.584       70.01929 111.7875 2.243926 111.7875 2.243926 0.000000       0.000000 0.14 
1 1 1 -6  0  20 o 141.6837 2.109656  2807.656       83.46903 87.69530      180.0  2807.656       83.46903 2807.656       83.46903 141.6837 2.109656 141.6837 2.109656 0.000000       0.000000 0.39 
1 1 1 -6  0  21 o 104.9131 1.803431  1539.657       52.82638 33.19529      0.0    1539.657       52.82638 1539.657       52.82638 104.9131 1.803431 104.9131 1.803431 0.000000       0.000000 0.12 
1 1 1 -6  0  22 o 43.82531 1.712391  269.6614       20.89428 1.884495      0.0    269.6614       20.89428 269.6614       20.89428 43.82531 1.712391 43.82531 1.712391 0.000000       0.000000 0.00 
1 1 1 -6  0  23 o 94.16942 1.783289  1240.870       46.88037 55.37616      180.0  1240.870       46.88037 1240.870       46.88037 94.16942 1.783289 94.16942 1.783289 0.000000       0.000000 0.17 
1 1 1 -6  0  24 o 103.9182 1.879686  1511.226       54.53402 47.88783      0.0    1511.226       54.53402 1511.226       54.53402 103.9182 1.879686 103.9182 1.879686 0.000000       0.000000 0.16 
1 1 1 -6  0  25 o 112.7400 2.563660  1781.458       80.65701 42.69821      180.0  1781.458       80.65701 1781.458       80.65701 112.7400 2.563660 112.7400 2.563660 0.000000       0.000000 0.16 
1 1 1 -6  0  26 o 26.51994 2.356113  100.7273       17.12579 21.13638      180.0  100.7273       17.12579 100.7273       17.12579 26.51994 2.356113 26.51994 2.356113 0.000000       0.000000 0.02 
1 1 1 -6  0  27 o 59.89451 3.602639  509.3223       59.78184 9.171824      180.0  509.3223       59.78184 509.3223       59.78184 59.89451 3.602639 59.89451 3.602639 0.000000       0.000000 0.02 
1 1 1 -6  0  28 o 43.13247 2.007020  262.2155       24.06646 0.5615262     0.0    262.2155       24.06646 262.2155       24.06646 43.13247 2.007020 43.13247 2.007020 0.000000       0.000000 0.00 
1 1 1 -6  0  29 o 27.29829 2.292404  106.7570       17.18969 1.525794      0.0    106.7570       17.18969 106.7570       17.18969 27.29829 2.292404 27.29829 2.292404 0.000000       0.000000 0.00 
1 1 1 -6  0  30 o 21.64424 2.578511  68.66450       15.00952 11.27951      0.0    68.66450       15.00952 68.66450       15.00952 21.64424 2.578511 21.64424 2.578511 0.000000       0.000000 0.01 
1 1 1 -6  0  31 o 44.27074 1.921518  276.9976       23.66475 14.42299      180.0  276.9976       23.66475 276.9976       23.66475 44.27074 1.921518 44.27074 1.921518 0.000000       0.000000 0.04 
1 1 1 -6  0  32 o 2.796454 2.017307  -14.51433      7.991939 14.17484      180.0  -14.51433      7.991939 -14.51433      7.991939 2.796454 2.017307 2.796454 2.017307 0.000000       0.000000 0.00 
1 1 1 -6  0  33 o 12.57796 6.113039  36.04325       25.18691 32.55093      0.0    36.04325       25.18691 36.04325       25.18691 12.57796 6.113039 12.57796 6.113039 0.000000       0.000000 0.03 
1 1 1 -6  0  34 o 34.46280 2.919872  175.0910       27.63205 29.79783      180.0  175.0910       27.63205 175.0910       27.63205 34.46280 2.919872 34.46280 2.919872 0.000000       0.000000 0.09 
1 1 1 -6  0  35 o 20.14863 4.262509  67.85435       21.10840 12.17568      0.0    67.85435       21.10840 67.85435       21.10840 20.14863 4.262509 20.14863 4.262509 0.000000       0.000000 0.02 
1 1 1 -6  0  36 o 4.656896 3.184678  -6.561174      13.05782 11.75689      0.0    -6.561174      13.05782 -6.561174      13.05782 4.656896 3.184678 4.656896 3.184678 0.000000       0.000000 0.00 
1 1 1 -6  0  37 o 10.90078 4.644055  26.19406       14.38326 19.05944      180.0  26.19406       14.38326 26.19406       14.38326 10.90078 4.644055 10.90078 4.644055 0.000000       0.000000 0.02 
1 1 1 -6  1  1  o 432.1310 9.084569  26182.26       1096.808 122.5306      -96.9  26182.26       1096.808 0.000000       0.000000 432.1310 9.084569 ?        ?        ?              ?        0.79 
1 1 1 -6  1  2  o 308.7170 6.601641  13339.39       569.4076 127.9381      -31.4  13339.39       569.4076 0.000000       0.000000 308.7170 6.601641 ?        ?        ?              ?        0.70 
1 1 1 -6  1  3  o 189.3551 4.295067  5013.015       227.2259 145.8721      56.1   0.000000       0.000000 5013.015       227.2259 ?        ?        189.3551 4.295067 ?              ?        0.59 
1 1 1 -6  1  4  o 348.8685 3.694633  17013.49       360.1172 51.29354      -43.2  16775.98       501.9476 17265.41       516.9489 346.3128 5.187750 351.3212 5.266626 -5.008423      7.392570 0.46 
1 1 1 -6  1  5  o 314.0476 4.739194  13794.58       415.8252 92.91810      -93.3  0.000000       0.000000 13794.58       415.8252 ?        ?        314.0476 4.739194 ?              ?        0.73 
1 1 1 -6  1  6  o 405.8434 4.929329  23043.60       558.9296 105.9974      30.5   23852.40       1003.434 22679.77       673.0029 412.2477 8.712036 402.4835 5.984916 9.764130       10.56971 0.85 
1 1 1 -6  1  7  o 305.8948 3.776355  13083.80       322.7422 175.8660      -2.7   13007.10       555.8047 13122.81       396.4233 304.7120 6.528628 306.2778 4.632686 -1.565796      8.005296 0.89 
1 1 1 -6  1  8  o 213.1367 2.122097  6347.739       126.3672 135.1877      -133.1 6218.358       195.9776 6439.815       165.3268 210.9103 3.325814 214.6562 2.756696 -3.745911      4.319770 0.74 
1 1 1 -6  1  9  f 271.5091 2.397435  10300.98       181.8620 91.21294      128.9  10626.13       265.1301 10012.07       249.9263 275.7173 3.441788 267.6369 3.342375 8.080444       4.797643 0.61 
1 1 1 -6  1  10 o 419.5840 3.942891  24608.65       462.2155 61.37645      -105.2 24209.35       507.6377 26545.11       1117.922 416.1368 4.366233 435.1820 9.194530 -19.04520      10.17857 0.46 
1 1 1 -6  1  11 o 553.2769 4.697077  42793.20       726.0743 114.2633      -40.3  43622.86       1048.439 42028.59       1006.494 558.4068 6.720189 548.1252 6.572347 10.28162       9.399823 0.69 
1 1 1 -6  1  12 o 790.1757 6.175719  87323.92       1363.396 172.0723      14.7   88073.89       2100.427 86777.85       1792.292 792.9364 9.481093 787.3623 8.147482 5.574097       12.50090 0.84 
1 1 1 -6  1  13 o 92.22273 1.215241  1188.168       31.31204 67.16881      90.7   1082.958       46.95068 1272.448       42.02197 88.04189 1.908717 95.43595 1.575990 -7.394058      2.475267 0.08 
1 1 1 -6  1  14 o 371.7475 3.935221  19316.37       408.7220 123.5136      43.0   18895.19       564.6191 19780.05       592.4230 367.5722 5.497966 376.0696 5.638361 -8.497375      7.875199 0.55 
1 1 1 -6  1  15 o 252.9962 2.477252  8943.887       175.1036 274.7090      -151.8 9108.104       230.0807 8717.851       269.9341 255.2842 3.225860 249.7301 3.868797 5.554062       5.037237 0.73 
1 1 1 -6  1  16 o 401.1435 4.235872  22502.39       474.7374 107.6518      160.1  22959.75       685.3539 22080.53       658.2275 404.9813 6.057161 397.1686 5.931852 7.812744       8.477976 0.59 
1 1 1 -6  1  17 o 247.7187 2.231265  8575.916       154.4261 112.5185      9.4    8602.405       218.8253 8549.637       217.9602 248.0488 3.157545 247.2871 3.154751 0.7617798      4.463467 0.49 
1 1 1 -6  1  18 o 92.53629 1.429442  1196.504       36.95638 4.858330      -90.7  1268.054       73.04219 1171.885       42.84512 95.19102 2.749300 91.57507 1.674609 3.615959       3.219156 0.01 
1 1 1 -6  1  19 o 230.5137 2.104219  7428.848       135.5185 48.40336      59.6   7455.149       192.0815 7402.781       191.2255 230.8289 2.978410 230.0171 2.975603 0.8117828      4.210124 0.28 
1 1 1 -6  1  20 o 169.6151 1.666200  4021.653       78.95918 22.61822      -18.6  4061.586       112.2195 3982.499       111.1189 170.3973 2.357192 168.7302 2.357134 1.667130       3.333532 0.12 
1 1 1 -6  1  21 o 268.0218 2.940711  10059.66       220.2081 89.08098      149.8  9966.003       252.5784 10356.41       449.5973 266.6640 3.390165 270.9290 5.939602 -4.265015      6.839013 0.62 
1 1 1 -6  1  22 o 138.4960 1.473676  2681.423       57.02299 51.27527      -20.8  2679.979       80.48743 2682.878       80.79886 138.4095 2.081379 138.4837 2.088314 -0.7415771E-01 2.948422 0.24 
1 1 1 -6  1  23 o 17.20521 1.867456  41.89230       8.832996 4.153526      42.1   43.56674       12.71367 40.32987       12.28104 17.43325 2.697260 16.75576 2.716297 0.6774979      3.827987 0.00 
1 1 1 -6  1  24 o 68.41772 1.394656  654.4758       26.65915 23.82480      -133.0 651.0545       32.77851 661.1609       45.81965 68.20158 1.721596 68.66734 2.391963 -0.4657516     2.947097 0.05 
1 1 1 -6  1  25 o 27.95665 1.543015  109.6543       12.00545 7.550707      -41.9  131.4927       17.46159 90.07674       16.53298 30.57683 2.055948 25.24457 2.371866 5.332264       3.138896 0.01 
1 1 1 -6  1  26 o 12.83021 3.310897  24.03165       11.94777 24.09933      -35.6  34.57810       32.41807 22.37395       12.85250 16.43307 5.739212 12.44734 3.532438 3.985729       6.739190 0.01 
1 1 1 -6  1  27 o 23.75375 1.754763  79.46012       11.56337 18.15087      -152.5 88.98081       16.76991 70.83051       15.96585 25.05881 2.425590 22.30189 2.611772 2.756918       3.564385 0.02 
1 1 1 -6  1  28 o 53.88774 1.332698  406.5563       20.06470 19.21975      60.1   427.5953       28.71698 386.4885       28.04643 55.17498 1.865567 52.44453 1.917336 2.730442       2.675167 0.04 
1 1 1 -6  1  29 o 66.78294 1.331394  625.0121       24.84179 15.09719      -7.9   653.3829       35.41153 597.5211       34.85822 68.15405 1.861440 65.15959 1.916851 2.994453       2.671942 0.05 
1 1 1 -6  1  30 o 20.79447 1.687670  61.21117       9.720764 41.57608      14.6   67.68085       13.99084 55.17325       13.51593 21.74791 2.339325 19.56822 2.531462 2.179684       3.446845 0.05 
1 1 1 -6  1  31 o 28.41452 1.510068  113.9595       11.94497 14.31408      172.5  112.6497       17.08983 115.2107       16.70233 28.09048 2.194964 28.43063 2.117927 -0.3401527     3.050161 0.03 
1 1 1 -6  1  32 o 10.28115 3.069793  15.67370       9.489004 14.90906      27.5   23.29361       10.20819 -32.75996      25.73637 12.41868 2.980193 8.117139 3.899267 4.301539       4.907732 0.01 
1 1 1 -6  1  33 o 29.28203 1.410626  121.5424       11.50653 9.479359      75.1   102.3262       16.08226 141.6964       16.47006 26.58883 2.184134 31.44847 1.883123 -4.859648      2.883850 0.02 
1 1 1 -6  1  34 o 7.644610 2.787215  7.457778       7.728261 8.151998      -68.9  -6.948883      10.80821 22.52924       11.05478 6.013529 2.772206 11.97944 3.229867 -5.965916      4.256426 0.00 
1 1 1 -6  1  35 o 10.85453 3.150217  18.66196       10.11261 15.12062      -129.5 23.42787       15.92399 15.44082       13.09131 11.99192 4.027227 10.18844 3.639032 1.803474       5.427809 0.01 
1 1 1 -6  1  36 o 11.64355 3.700028  22.60215       13.52924 11.03717      90.8   6.764359       18.85134 39.42398       19.42816 9.412840 4.028357 14.81415 4.384970 -5.401312      5.954462 0.01 
1 1 1 -6  1  37 o 13.68941 2.751475  29.74179       10.15812 17.50169      -17.6  22.39021       14.47693 36.87180       14.25709 11.43939 3.839869 14.77050 3.507376 -3.331105      5.200604 0.02 
1 1 1 -6  2  1  o 503.7285 7.437983  35538.80       1046.797 210.0669      -14.8  35406.21       1474.403 35673.57       1486.461 502.1391 10.50948 504.0199 10.55589 -1.880768      14.89550 0.91 
1 1 1 -6  2  2  o 686.9724 7.120801  66081.86       1366.718 228.0894      135.7  66624.65       1950.230 65558.03       1915.890 688.9583 10.13169 683.4525 10.03348 5.505798       14.25910 0.94 
1 1 1 -6  2  3  o 506.8388 5.282733  35933.63       748.0651 133.3473      -14.3  36188.96       1065.989 35685.89       1050.038 508.2904 7.506373 504.7561 7.445824 3.534363       10.57289 0.86 
1 1 1 -6  2  4  o 159.7547 1.878582  3565.886       83.84841 82.64662      15.2   3644.627       120.7930 3492.664       116.4836 161.4938 2.677164 158.0921 2.637204 3.401718       3.757932 0.42 
1 1 1 -6  2  5  o 605.5639 8.915176  51465.93       1508.345 42.05283      115.2  0.000000       0.000000 51465.93       1508.345 ?        ?        605.5639 8.915176 ?              ?        0.71 
1 1 1 -6  2  6  o 89.91195 1.848544  1129.561       46.43634 44.91375      -1.9   0.000000       0.000000 1129.561       46.43634 ?        ?        89.91195 1.848544 ?              ?        0.17 
1 1 1 -6  2  7  o 322.6630 3.436176  14555.05       309.7671 114.2825      85.7   15323.59       653.0759 14331.95       351.8672 330.6610 7.069193 320.1423 3.933915 10.51871       8.090067 0.83 
1 1 1 -6  2  8  o 373.9224 3.529480  19546.51       368.7254 107.7648      -127.0 19775.10       590.1104 19400.11       472.2697 375.8863 5.619089 372.4282 4.538755 3.458160       7.223188 0.81 
1 1 1 -6  2  9  o 293.4713 4.454950  12043.07       365.2744 35.49512      7.0    0.000000       0.000000 12043.07       365.2744 ?        ?        293.4713 4.454950 ?              ?        0.29 
1 1 1 -6  2  10 o 304.2562 2.661787  12935.34       226.2682 63.64528      -24.5  13645.77       337.1056 12352.85       305.2447 312.4528 3.861630 297.2903 3.674994 15.16254       5.330832 0.35 
1 1 1 -6  2  11 o 661.1295 6.128265  61132.52       1131.970 120.5511      -38.2  61392.77       1271.359 60137.08       2486.465 662.4340 6.869337 654.1938 13.60395 8.240112       15.23992 0.75 
1 1 1 -6  2  13 o 208.1159 1.907724  6051.229       110.9256 214.2424      39.1   5869.483       152.1929 6257.182       162.0119 204.9550 2.657816 211.6143 2.740257 -6.659210      3.817459 0.51 
1 1 1 -6  2  14 o 247.7605 2.722951  8577.604       188.4876 133.8125      123.3  9047.020       279.8352 8187.770       255.0139 254.4111 3.936910 242.0341 3.771174 12.37701       5.451698 0.43 
1 1 1 -6  2  15 o 425.7935 3.652564  25341.92       434.5179 105.5885      164.5  25163.76       609.7364 25525.77       619.3792 424.1688 5.145085 427.2046 5.189313 -3.035767      7.307590 0.58 
1 1 1 -6  2  16 o 351.0162 3.046426  17221.63       298.7642 53.96796      92.8   17626.70       432.4404 16851.73       413.2456 355.0179 4.359787 347.1347 4.260881 7.883209       6.096134 0.31 
1 1 1 -6  2  17 o 276.2630 3.470333  10672.93       267.8580 104.2541      -102.2 0.000000       0.000000 10672.93       267.8580 ?        ?        276.2630 3.470333 ?              ?        0.51 
1 1 1 -6  2  18 o 78.37482 1.122026  858.2296       24.56917 17.16771      102.3  882.4169       34.64897 833.7693       34.84395 79.46561 1.560631 77.24325 1.614567 2.222366       2.245528 0.03 
1 1 1 -6  2  19 o 166.9143 2.018182  3894.904       94.11627 34.47995      50.0   4057.721       135.9605 3745.101       130.4137 170.3026 2.857462 163.6112 2.852985 6.691422       4.037897 0.15 
1 1 1 -6  2  20 o 116.3566 1.463219  1892.318       47.56758 41.94532      80.4   1745.958       71.46287 2008.751       63.73915 111.7231 2.289426 119.8607 1.903350 -8.137558      2.977283 0.16 
1 1 1 -6  2  21 o 90.92876 1.209360  1155.488       30.72329 54.34526      -40.8  1105.598       42.34439 1210.947       44.64547 88.92575 1.704345 93.06554 1.717029 -4.139786      2.419293 0.17 
1 1 1 -6  2  22 o 90.87952 1.727802  1154.896       43.87032 24.75998      139.5  1050.234       53.78373 1362.967       75.83416 86.60725 2.224567 98.61394 2.755127 -12.00669      3.541105 0.08 
1 1 1 -6  2  23 o 95.23552 1.420966  1267.984       37.80885 32.09236      97.3   1272.242       47.38450 1260.523       62.72531 95.37447 1.778252 94.89010 2.365980 0.4843750      2.959737 0.10 
1 1 1 -6  2  24 o 75.25499 1.225033  791.6705       25.75692 44.52148      -68.2  798.6157       36.56739 784.8318       36.28581 75.55891 1.732198 74.90391 1.733890 0.6549988      2.450894 0.11 
1 1 1 -6  2  25 o 70.84267 1.264905  701.7007       25.03592 13.77472      -99.0  707.5305       35.46812 695.9114       35.34448 71.08293 1.787338 70.49567 1.795982 0.5872574      2.533798 0.03 
1 1 1 -6  2  26 o 56.04805 1.411710  439.6966       22.08874 38.89413      133.1  449.2241       34.92940 433.3473       28.51424 56.57225 2.214197 55.60368 1.837997 0.9685669      2.877656 0.08 
1 1 1 -6  2  27 o 64.74451 1.545092  586.8199       27.94912 48.86484      30.6   565.9099       50.85547 595.8686       33.45432 63.35116 2.880781 65.18747 1.838702 -1.836308      3.417561 0.12 
1 1 1 -6  2  28 o 37.18498 1.523715  194.0501       15.79651 28.29358      -46.7  208.3666       21.87316 178.4438       22.83729 38.46604 2.042598 35.54661 2.312057 2.919434       3.085096 0.05 
1 1 1 -6  2  29 f 60.59877 1.312534  514.5946       22.22211 22.50973      -78.5  507.2756       31.30235 522.0311       31.55276 60.04181 1.868276 60.91243 1.856212 -0.8706169     2.633625 0.07 
1 1 1 -6  2  30 o 54.60220 1.337584  418.3130       20.40526 12.20133      47.3   411.5894       28.68914 425.1965       29.02865 54.00809 1.904267 54.89715 1.895476 -0.8890572     2.686831 0.04 
1 1 1 -6  2  31 f 38.33786 1.760926  207.9111       18.81128 9.470653      140.0  207.6037       21.17915 209.0599       40.94210 38.24404 1.988973 37.51972 3.965647 0.7243233      4.436481 0.02 
1 1 1 -6  2  32 o 13.20119 2.195003  25.52231       7.811608 19.14314      78.3   23.28081       11.10732 27.71601       10.98821 12.38095 3.190965 13.55576 2.982438 -1.174804      4.367745 0.02 
1 1 1 -6  2  33 o 25.80910 1.475175  94.63291       10.59289 30.31956      -124.0 78.41930       14.68682 112.2120       15.29278 23.20612 2.295273 27.93433 1.972140 -4.728214      3.026155 0.06 
1 1 1 -6  2  34 o 21.61731 2.361554  69.01332       14.03125 23.65789      46.6   85.70823       17.93666 42.68665       22.52410 23.90627 2.734607 15.78050 4.733747 8.125772       5.466849 0.04 
1 1 1 -6  2  35 o 22.50375 2.406138  75.68180       14.89367 11.49322      -71.6  70.85587       21.35913 80.24892       20.77851 20.80220 3.815621 22.48123 3.415442 -1.679029      5.120957 0.02 
1 1 1 -6  2  36 o 8.998147 3.544621  10.05972       13.09765 10.05103      -90.1  1.504305       18.32554 18.99384       18.72673 8.704345 3.843764 11.11125 4.277326 -2.406903      5.750656 0.01 
1 1 1 -6  2  37 o 9.291150 3.265967  13.35627       10.50887 9.616944      101.0  14.58258       13.36717 11.37180       17.00438 9.782808 3.648125 9.625914 3.950816 0.1568947      5.377524 0.01 
1 1 1 -6  3  1  o 305.6245 3.777860  13058.04       322.5855 70.56408      -8.7   13053.91       394.9366 13066.30       559.1550 305.5198 4.626761 305.4951 6.551144 0.2478027E-01  8.020250 0.61 
1 1 1 -6  3  2  o 129.8414 1.626606  2355.407       59.00737 116.3999      -148.7 2356.645       83.57800 2354.176       83.32063 129.8667 2.303474 129.7988 2.297583 0.6796265E-01  3.253441 0.47 
1 1 1 -6  3  3  o 262.7056 2.848129  9645.066       209.0450 32.08768      147.7  9742.174       298.7156 9551.866       292.6465 263.9671 4.050393 261.3786 4.007398 2.588531       5.697800 0.29 
1 1 1 -6  3  4  o 550.1788 5.726401  42364.39       880.2303 9.134734      -3.4   42646.92       1253.617 42089.64       1236.232 551.4855 8.136169 547.8856 8.076057 3.599915       11.46385 0.19 
1 1 1 -6  3  5  o 376.6023 4.588289  19838.43       482.7748 147.8593      -162.5 19612.82       826.4241 19955.31       594.8220 373.9794 7.909418 377.5858 5.638461 -3.606384      9.713451 0.89 
1 1 1 -6  3  6  o 189.4580 3.040989  5017.304       160.9677 89.68962      -72.4  0.000000       0.000000 5017.304       160.9677 ?        ?        189.4580 3.040989 ?              ?        0.60 
1 1 1 -6  3  7  o 440.0605 4.611295  27089.22       566.9519 142.6282      93.0   27232.61       1139.790 27042.07       653.5386 440.3157 9.265089 439.5784 5.321378 0.7373657      10.68452 0.90 
1 1 1 -6  3  8  o 390.8494 4.120823  21360.89       449.9914 36.57288      -174.6 20491.29       861.3431 21687.33       527.7363 382.2889 8.064430 393.7570 4.797090 -11.46811      9.383342 0.45 
1 1 1 -6  3  9  o 322.8624 2.601606  14566.34       234.6766 174.0375      42.5   14846.02       316.4755 14224.70       349.7843 325.9074 3.475642 318.9905 3.924748 6.916931       5.242493 0.81 
1 1 1 -6  3  10 o 402.7111 3.202281  22663.62       360.2997 83.68114      -130.9 22682.26       476.8783 22638.83       549.9879 402.8205 4.237261 402.3911 4.892084 0.4293518      6.472006 0.51 
1 1 1 -6  3  11 o 632.0866 5.351113  55862.59       944.9994 290.4972      -163.8 55456.21       1148.163 56715.98       1663.836 629.6465 6.526736 636.3130 9.358987 -6.666504      11.41004 0.89 
1 1 1 -6  3  12 o 137.2734 1.995248  2632.735       76.52335 186.7025      37.0   2371.124       84.71422 3792.704       178.3824 130.2718 2.327530 164.7339 3.875771 -34.46216      4.520951 0.31 
1 1 1 -6  3  13 o 294.9468 4.482072  12160.86       369.3459 145.0600      -59.9  12160.86       369.3459 0.000000       0.000000 294.9468 4.482072 ?        ?        ?              ?        0.50 
1 1 1 -6  3  14 o 301.1418 2.645553  12671.86       222.5863 35.91502      -169.2 13035.87       323.5915 12344.95       306.6595 305.3929 3.792516 297.1938 3.693227 8.199097       5.293685 0.15 
1 1 1 -6  3  15 o 147.3472 1.816677  3033.411       74.78773 148.1401      32.2   2805.048       98.25494 3347.948       115.3128 141.6828 2.482140 154.7843 2.666489 -13.10144      3.642963 0.34 
1 1 1 -6  3  16 o 62.57722 1.532937  547.1132       26.80102 125.1189      -168.8 637.8465       44.71066 496.2264       33.48346 67.51857 2.373850 59.55883 2.015113 7.959743       3.113815 0.14 
1 1 1 -6  3  17 o 98.24929 2.026521  1348.978       55.62772 57.72263      -93.2  1348.978       55.62772 0.000000       0.000000 98.24929 2.026521 ?        ?        ?              ?        0.12 
1 1 1 -6  3  18 o 126.1668 1.359283  2224.224       47.91437 43.54700      -47.3  2203.649       66.87849 2245.923       68.67971 125.5668 1.906343 126.7644 1.939190 -1.197632      2.719301 0.14 
1 1 1 -6  3  19 o 172.9725 1.679778  4181.894       81.17831 21.25959      75.0   4035.010       110.7746 4352.274       119.3065 169.8644 2.334141 176.4090 2.420652 -6.544647      3.362704 0.11 
1 1 1 -6  3  20 o 160.7553 1.598075  3612.392       71.77502 63.35387      -32.1  3623.716       101.0594 3600.867       101.9570 160.9558 2.247290 160.4450 2.274468 0.5107574      3.197424 0.32 
1 1 1 -6  3  21 o 209.7315 1.958878  6151.694       114.7841 32.53077      -26.8  6104.324       160.6533 6201.094       164.0587 208.8083 2.753793 210.4507 2.790218 -1.642395      3.920292 0.23 
1 1 1 -6  3  22 o 114.1428 1.331893  1821.113       42.47453 74.23463      -99.5  1832.123       59.83387 1809.930       60.30500 114.4540 1.871136 113.7568 1.897428 0.6971970      2.664842 0.29 
1 1 1 -6  3  23 o 114.6855 1.613800  1839.236       51.70934 53.57008      156.6  1841.695       60.99046 1832.949       97.51447 114.7395 1.902559 114.2995 3.056356 0.4400558      3.600145 0.20 
1 1 1 -6  3  24 o 25.86971 1.549517  93.92686       11.14818 17.38546      52.6   79.51355       15.93332 107.7499       15.60366 23.70124 2.441028 27.67248 2.032392 -3.971237      3.176356 0.01 
1 1 1 -6  3  25 o 50.08195 1.809357  351.4821       25.27563 30.13916      122.9  324.6524       70.19852 355.4785       27.09276 47.53566 5.380107 50.35550 1.929299 -2.819843      5.715571 0.05 
1 1 1 -6  3  26 o 11.75690 2.860729  20.19120       9.306176 11.94245      -11.3  18.17820       14.00768 21.78171       12.45122 11.56518 3.773208 12.27772 3.474338 -0.7125349     5.129144 0.00 
1 1 1 -6  3  27 o 44.62552 1.378631  278.9410       17.16805 25.51544      165.6  242.7861       23.89977 317.4871       24.67748 41.55752 2.064884 47.56186 1.860672 -6.004345      2.779541 0.04 
1 1 1 -6  3  28 o 5.347288 2.491313  -8.438534      9.083731 9.711702      -20.9  -46.80848      31.77784 -5.024313      9.479262 8.927669 4.299910 5.946116 2.684696 2.981553       5.069203 0.00 
1 1 1 -6  3  29 o 89.39490 1.583008  1121.587       39.53727 14.41494      -13.6  1131.672       48.62967 1101.922       67.90717 89.69094 1.940626 88.14850 2.760741 1.542442       3.374570 0.07 
1 1 1 -6  3  30 o 44.30679 1.696856  276.6211       20.96634 29.76637      -122.3 273.5886       24.01335 286.3475       43.00610 43.99997 1.958299 44.47303 3.489084 -0.4730606     4.001080 0.08 
1 1 1 -6  3  31 o 66.13506 2.159320  621.6406       39.84529 28.90981      46.1   621.6406       39.84529 0.000000       0.000000 66.13506 2.159320 ?        ?        ?              ?        0.13 
1 1 1 -6  3  32 o 30.49056 1.429040  131.4513       12.13978 14.30623      -176.0 123.9272       16.95042 139.3749       17.39468 29.40647 2.076483 31.21945 2.004850 -1.812984      2.886383 0.03 
1 1 1 -6  3  33 o 27.99812 1.594061  111.6558       12.41785 13.45136      -88.1  109.0259       19.77807 113.3672       15.95456 27.22006 2.633518 28.03784 2.050897 -0.8177814     3.337903 0.03 
1 1 1 -6  3  34 o 9.140756 2.701535  12.66274       7.378870 12.73329      -124.6 6.673123       10.31398 18.94270       10.56100 8.013227 3.148868 11.01740 3.225539 -3.004171      4.507713 0.01 
1 1 1 -6  3  35 o 11.54914 2.885615  20.99741       9.283792 13.70217      146.1  14.22657       13.02302 27.99380       13.23815 9.911960 3.617487 13.07742 3.538142 -3.165462      5.060104 0.01 
1 1 1 -6  3  36 o 7.671563 3.034359  6.461548       9.633450 14.31758      -1.4   9.470741       13.85225 3.643030       13.40620 9.002553 3.612775 7.994165 3.408491 1.008388       4.966886 0.01 
1 1 1 -6  3  37 o 11.52333 3.060688  21.78531       10.01923 12.62716      -150.0 21.78956       14.17902 21.78108       14.15966 11.29999 3.800214 11.29838 3.797604 0.1603127E-02  5.372469 0.01 
1 1 1 -6  4  1  o 298.6745 3.202851  12469.09       267.2672 52.48117      -170.7 12614.33       382.4708 12330.48       373.6302 300.3176 4.558341 296.9237 4.503873 3.393829       6.408069 0.53 
1 1 1 -6  4  2  o 273.9255 4.184263  10492.70       320.2302 46.36984      15.4   10577.94       456.1698 10409.88       449.6483 274.8941 5.939507 272.7052 5.901585 2.188873       8.372959 0.46 
1 1 1 -6  4  3  o 179.9222 2.383414  4523.730       119.8105 88.97695      155.3  4766.661       217.2368 4417.535       143.6300 184.6242 4.211472 177.7837 2.891627 6.840485       5.108620 0.55 
1 1 1 -6  4  4  o 365.7704 3.865710  18706.65       395.0469 116.8422      144.9  19049.27       569.4592 18388.80       548.4921 368.9287 5.524708 362.4898 5.415813 6.438873       7.736500 0.85 
1 1 1 -6  4  5  o 218.4004 2.421661  6665.796       147.7670 89.15397      -96.5  6788.514       212.6663 6551.246       205.4678 220.3584 3.454285 216.4760 3.397217 3.882416       4.844912 0.65 
1 1 1 -6  4  6  o 330.7802 3.143924  15294.56       290.5509 198.3539      78.8   15630.08       469.7318 15086.65       369.7761 334.2222 5.030415 328.4568 4.029488 5.765472       6.445296 0.91 
1 1 1 -6  4  7  o 178.4967 2.897167  4453.104       144.4823 76.64252      178.9  0.000000       0.000000 4453.104       144.4823 ?        ?        178.4967 2.897167 ?              ?        0.46 
1 1 1 -6  4  8  o 284.9414 2.742216  11346.50       218.3072 121.4302      83.7   11552.09       351.6173 11217.54       278.4825 287.4241 4.378610 283.2816 3.518591 4.142487       5.617180 0.73 
1 1 1 -6  4  9  o 164.0867 2.716778  3762.364       124.5485 17.16163      -22.2  0.000000       0.000000 3762.364       124.5485 ?        ?        164.0867 2.716778 ?              ?        0.06 
1 1 1 -6  4  10 o 316.9201 3.026725  14035.09       267.9992 100.2638      166.7  13621.03       335.0295 14770.83       446.5933 312.1807 3.841193 325.0381 4.917758 -12.85733      6.240121 0.46 
1 1 1 -6  4  11 o 562.9723 4.785519  44305.61       752.7086 266.5497      -76.6  45999.28       1106.374 42846.16       1027.030 573.4147 6.905934 553.4431 6.642006 19.97156       9.581657 0.86 
1 1 1 -6  4  12 o 84.78850 1.169536  1004.323       27.70521 198.2319      78.0   1034.421       35.63847 958.3508       44.04565 86.04845 1.482399 82.82224 1.903467 3.226212       2.412611 0.22 
1 1 1 -6  4  13 o 481.4745 4.498336  32406.75       605.1123 202.7394      117.5  32412.39       781.0051 32398.28       957.1187 481.4026 5.806770 481.1548 7.119839 0.2478027      9.187529 0.78 
1 1 1 -6  4  14 o 275.0115 2.974659  10569.09       228.5593 109.8429      -117.8 10381.13       259.3174 11223.42       483.8332 272.5400 3.405576 283.2337 6.114203 -10.69373      6.998674 0.41 
1 1 1 -6  4  15 o 182.7816 4.204283  4671.175       214.7016 101.8738      0.4    4671.175       214.7016 0.000000       0.000000 182.7816 4.204283 ?        ?        ?              ?        0.30 
1 1 1 -6  4  16 o 70.07648 1.182361  686.0676       23.14904 37.90455      103.7  719.2363       29.27405 630.7115       37.81824 71.74866 1.460354 67.15353 2.017969 4.595131       2.490951 0.05 
1 1 1 -6  4  17 o 354.6255 3.079458  17584.51       305.1090 42.36098      -119.8 17271.83       422.8654 17924.06       440.6634 351.3000 4.308371 357.8563 4.407452 -6.556213      6.163416 0.31 
1 1 1 -6  4  18 o 141.2945 1.455238  2789.742       57.44739 56.56622      -132.3 2852.143       81.95512 2729.463       80.54888 142.8445 2.053534 139.7382 2.063163 3.106277       2.910952 0.19 
1 1 1 -6  4  19 o 169.7915 1.653912  4029.568       78.45837 55.34827      -142.7 4009.043       109.8138 4050.969       112.1365 169.3121 2.321442 170.1921 2.358287 -0.8799591     3.309171 0.28 
1 1 1 -6  4  20 o 73.62410 1.461141  757.6429       30.05542 16.38081      -49.2  789.2957       41.24633 721.8091       43.88594 75.10350 1.967381 71.80357 2.190163 3.299927       2.944045 0.04 
1 1 1 -6  4  21 o 229.1157 2.102488  7342.910       134.5858 54.69600      154.5  7345.713       189.7077 7340.068       190.9646 229.0089 2.964980 228.9166 2.985828 0.9228516E-01  4.207882 0.39 
1 1 1 -6  4  22 f 158.5673 1.773394  3516.254       78.56513 66.66947      -0.1   3628.123       102.3640 3355.892       122.5588 161.0135 2.275486 154.7788 2.834148 6.234695       3.634588 0.35 
1 1 1 -6  4  23 o 73.63969 1.195417  757.9695       24.59473 44.03648      176.7  725.5727       33.62585 795.2404       36.06669 72.02925 1.670912 75.40596 1.711945 -3.376709      2.392217 0.11 
1 1 1 -6  4  24 o 89.87750 1.928343  1130.422       48.42239 80.95142      175.2  1131.700       69.50518 1129.217       67.49812 89.80232 2.773574 89.71490 2.695934 0.8741760E-01  3.867915 0.23 
1 1 1 -6  4  25 o 42.50780 1.343639  252.9323       15.93735 50.60239      -31.4  232.9110       22.56894 272.8470       22.50882 40.73753 1.988933 44.11408 1.830244 -3.376549      2.702897 0.07 
1 1 1 -6  4  26 o 48.08848 1.347435  323.7118       18.08554 14.62502      -38.3  327.1297       25.67964 320.3480       25.47521 48.29227 1.907020 47.78778 1.911910 0.5044823      2.700394 0.02 
1 1 1 -6  4  27 o 66.64500 1.321064  621.4963       24.59814 19.98457      -115.0 624.7734       34.75864 618.2085       34.81548 66.73951 1.865930 66.38577 1.878987 0.3537445      2.648072 0.05 
1 1 1 -6  4  28 o 90.59814 1.352026  1149.511       34.22276 13.57493      157.8  1130.943       47.71611 1169.180       49.11058 89.75279 1.902858 91.25183 1.926294 -1.499039      2.707670 0.06 
1 1 1 -6  4  29 o 66.25470 1.967678  618.3653       36.38313 35.66497      -159.1 584.0401       50.13100 656.5676       52.88653 64.11191 2.805496 67.98923 2.790087 -3.877327      3.956690 0.13 
1 1 1 -6  4  30 o 72.45136 1.314097  736.5979       26.60019 2.857476      -135.0 740.8083       37.47281 732.3214       37.76562 72.47464 1.852147 72.04850 1.877721 0.4261398      2.637477 0.01 
1 1 1 -6  4  31 o 59.34821 1.307319  495.1039       21.67704 21.92419      96.0   513.1411       30.99674 477.8386       30.32619 60.20777 1.844868 58.08690 1.871095 2.120869       2.627648 0.09 
1 1 1 -6  4  32 o 22.72237 1.775740  73.71017       11.18364 22.69819      -43.0  74.36449       17.11193 73.22228       14.77605 22.48144 2.783782 22.45299 2.392243 0.2845383E-01  3.670459 0.04 
1 1 1 -6  4  33 o 7.513213 2.664018  7.366430       7.003964 26.75256      141.1  -1.314020      10.20404 15.09928       9.630986 6.611327 2.895557 10.03856 3.112265 -3.427237      4.250934 0.02 
1 1 1 -6  4  34 o 17.96684 1.792333  46.77977       8.877155 11.88055      -8.2   51.71608       12.85417 42.27879       12.27428 18.57976 2.542894 16.68747 2.726740 1.892298       3.728461 0.02 
1 1 1 -6  4  35 o 19.28706 1.859797  54.35108       9.897587 21.96051      -103.2 51.40217       13.73056 57.54081       14.28022 18.27942 2.775668 19.39714 2.708807 -1.117725      3.878398 0.04 
1 1 1 -6  4  36 o 8.432117 3.275074  8.891090       11.05147 11.11836      126.2  -1.054260      18.60413 14.31427       13.73808 8.459848 3.795290 9.856295 3.693757 -1.396446      5.296042 0.01 
1 1 1 -6  4  37 o 8.245585 3.110434  9.285553       9.776374 11.78623      58.6   2.455720       13.67191 16.43195       13.98517 7.792644 3.383193 10.17632 3.743068 -2.383672      5.045449 0.01 
1 1 1 -6  5  1  o 202.6864 2.281186  5740.763       129.1802 86.42197      85.9   5855.652       186.0926 5633.911       179.4645 204.6704 3.254342 200.7600 3.199561 3.910416       4.563763 0.60 
1 1 1 -6  5  2  o 104.1423 1.641303  1515.332       47.75588 140.2415      48.1   1516.509       82.39578 1514.737       58.60284 104.1270 2.834883 104.1174 2.014580 0.9521484E-02  3.477800 0.53 
1 1 1 -6  5  3  o 169.1634 2.275464  3998.858       107.5443 49.39985      -23.8  4022.486       132.4411 3953.120       184.2662 169.6483 2.794231 168.1389 3.922533 1.509399       4.816014 0.34 
1 1 1 -6  5  4  o 250.2403 2.728219  8751.962       190.7424 97.33852      126.9  8851.764       272.8749 8656.604       266.7311 251.6008 3.881867 248.8146 3.836958 2.786255       5.458126 0.73 
1 1 1 -6  5  5  o 247.3909 2.700173  8553.639       186.6320 40.50837      -83.2  8674.419       267.6191 8439.282       260.4038 249.0717 3.845759 245.6758 3.793798 3.395874       5.402107 0.40 
1 1 1 -6  5  6  o 350.1227 3.708336  17139.17       362.7522 8.714478      66.9   16973.59       718.0195 17195.92       420.3410 347.9897 7.385144 350.6514 4.290573 -2.661713      8.541040 0.12 
1 1 1 -6  5  7  o 210.5583 2.101456  6194.856       123.6242 63.96645      -19.7  6353.337       200.1846 6097.156       157.1766 213.1942 3.360813 208.8750 2.693336 4.319229       4.306869 0.41 
1 1 1 -6  5  8  o 325.1918 3.102037  14779.18       281.8366 144.3737      -34.3  14032.76       422.2531 15378.87       378.4837 316.7788 4.770962 331.6705 4.084412 -14.89169      6.280486 0.77 
1 1 1 -6  5  9  o 487.8197 4.563217  33268.57       621.9297 159.1786      -104.8 32510.44       784.0579 34555.00       1021.338 482.1130 5.820878 496.8559 7.357465 -14.74289      9.381626 0.80 
1 1 1 -6  5  10 o 421.3665 4.435342  24818.34       522.1532 199.2624      174.3  22496.50       936.4576 25865.87       629.0085 400.8523 8.361667 430.1143 5.234339 -29.26196      9.864876 0.77 
1 1 1 -6  5  11 o 669.5171 5.673918  62680.59       1061.342 76.61980      55.9   60035.17       1429.102 65934.21       1584.888 654.9472 7.809910 686.2938 8.265661 -31.34662      11.37171 0.55 
1 1 1 -6  5  12 o 309.8371 2.719387  13413.84       235.4048 214.2438      51.9   14518.20       358.8997 12580.00       311.8598 322.2944 3.985745 300.0208 3.720466 22.27368       5.452342 0.66 
1 1 1 -6  5  13 o 491.6218 5.135004  33795.77       705.3145 127.7056      13.3   34384.89       1015.000 33245.67       980.8087 495.6402 7.329743 487.3769 7.202919 8.263336       10.27654 0.66 
1 1 1 -6  5  14 o 182.5538 2.121378  4656.354       108.1982 159.0762      -138.6 4346.297       142.6705 5076.080       165.9953 176.3566 2.895554 190.5828 3.117462 -14.22626      4.254739 0.42 
1 1 1 -6  5  15 o 274.2824 2.975257  10514.35       227.9992 133.8657      -114.2 10151.54       253.8678 12027.42       518.4310 269.4904 3.371735 293.1099 6.330671 -23.61945      7.172586 0.52 
1 1 1 -6  5  16 o 177.0658 1.690247  4380.709       83.61722 91.92132      123.2  4356.827       116.9547 4405.682       119.5947 176.5640 2.370853 177.5499 2.410908 -0.9858856     3.381334 0.30 
1 1 1 -6  5  18 o 139.5350 1.440469  2720.756       56.15620 84.43236      -176.0 2697.400       78.07587 2745.788       80.82942 138.9131 2.011698 140.1511 2.064249 -1.238052      2.882370 0.29 
1 1 1 -6  5  19 o 49.66031 1.441168  344.9570       19.97446 49.80958      174.7  319.7015       25.64925 383.8764       31.84048 47.78063 1.925317 52.34801 2.181834 -4.567379      2.909853 0.08 
1 1 1 -6  5  20 o 132.5541 1.545347  2456.111       57.23082 48.42431      -134.8 2408.135       87.84318 2491.495       75.43880 131.1935 2.396541 133.4747 2.022949 -2.281189      3.136197 0.21 
1 1 1 -6  5  21 o 82.16651 1.294199  943.6215       29.71027 12.29210      -44.3  981.0731       47.63460 919.7758       38.00947 83.74892 2.035788 81.10725 1.677341 2.641663       2.637784 0.03 
1 1 1 -6  5  22 o 91.92816 1.439944  1181.409       36.98323 59.10210      157.0  1156.936       51.73193 1206.991       52.89173 90.93735 2.036130 92.88357 2.038159 -1.946220      2.880958 0.19 
1 1 1 -6  5  23 o 140.5392 1.835640  2762.989       72.07685 12.52069      -71.5  2702.254       135.8900 2786.764       85.02196 138.6868 3.509869 141.1053 2.156637 -2.418533      4.119498 0.06 
1 1 1 -6  5  24 o 136.2697 1.486634  2596.857       56.59972 26.41776      -129.7 2609.624       79.54752 2583.766       80.55008 136.5331 2.085345 135.8499 2.122247 0.6832428      2.975331 0.12 
1 1 1 -6  5  25 o 104.9794 1.577788  1541.855       46.27686 25.85542      -129.9 1533.611       54.95194 1561.960       85.81397 104.6654 1.879182 105.4305 2.916072 -0.7650452     3.469121 0.09 
1 1 1 -6  5  26 o 63.93810 1.375571  571.8917       24.57274 5.208972      50.1   567.9424       32.10044 577.4813       38.18954 63.65894 1.806676 64.15106 2.133705 -0.4921227     2.795850 0.01 
1 1 1 -6  5  27 o 34.80206 1.472727  169.8674       14.28747 25.71743      79.6   163.1155       20.84195 175.8532       19.62406 34.01743 2.204814 35.35373 1.994841 -1.336300      2.973314 0.04 
1 1 1 -6  5  28 o 90.22369 1.547156  1141.167       39.00008 20.24834      168.0  1153.188       47.77337 1117.150       67.52691 90.62014 1.886906 88.90266 2.721843 1.717476       3.311925 0.09 
1 1 1 -6  5  29 o 28.90971 1.503019  117.6027       12.09832 40.22763      -124.2 118.9702       17.93075 116.4599       16.39185 28.95262 2.233928 28.67774 2.059558 0.2748795      3.038455 0.07 
1 1 1 -6  5  30 o 51.56194 1.701802  374.7372       24.48238 33.73122      79.6   320.0964       44.19086 398.9353       29.40801 47.02640 3.386081 53.11785 1.985085 -6.091454      3.925062 0.11 
1 1 1 -6  5  31 f 13.41884 2.291721  26.33208       8.283608 50.82216      -81.3  8.127769       13.47543 37.38950       10.50225 9.212128 3.605416 16.01395 2.422980 -6.801819      4.343945 0.05 
1 1 1 -6  5  32 o 29.91125 1.484093  126.7581       12.36369 23.14629      64.7   105.6547       16.73165 152.1414       18.34999 27.05726 2.233186 32.58604 2.025564 -5.528780      3.014967 0.05 
1 1 1 -6  5  33 o 37.30000 1.580890  198.0774       16.43748 6.031761      101.7  190.8209       21.92261 207.3956       24.84245 36.30885 2.170984 37.73444 2.368326 -1.425583      3.212809 0.02 
1 1 1 -6  5  34 o 17.96526 1.816996  46.86545       8.994836 24.18217      179.6  37.56158       12.77849 56.00267       12.66353 15.53725 3.052641 19.40383 2.386097 -3.866582      3.874542 0.04 
1 1 1 -6  5  35 o 11.57443 3.098937  21.45063       10.22016 21.75064      42.4   17.28938       12.34462 30.51756       18.22198 10.49001 3.545904 13.29385 4.301050 -2.803841      5.574269 0.02 
1 1 1 -6  5  36 o 20.86643 2.601058  66.94366       14.83550 6.750300      -110.4 72.77219       21.71710 61.84384       20.31422 20.67408 3.902832 18.96611 3.961611 1.707970       5.561156 0.01 
1 1 1 -6  5  37 o 10.78488 3.746586  19.49751       13.80529 13.94241      166.1  0.000000       0.000000 19.49751       13.80529 ?        ?        10.78488 3.746586 ?              ?        0.01 
1 1 1 -6  6  1  o 157.6622 2.157875  3473.429       95.05276 96.30435      -29.7  3447.045       163.0284 3487.018       116.9966 157.0187 3.716219 157.9589 2.651051 -0.9402466     4.564905 0.53 
1 1 1 -6  6  2  o 169.0346 2.272669  3992.738       107.3304 148.7071      161.2  3951.211       183.9387 4014.177       132.1632 168.1004 3.916458 169.4741 2.791235 -1.373657      4.809329 0.72 
1 1 1 -6  6  3  o 167.4353 1.955799  3917.225       91.49179 150.9649      -52.4  3938.770       130.1837 3896.199       128.6085 167.8748 2.775621 166.9657 2.756968 0.9091644      3.912154 0.72 
1 1 1 -6  6  4  o 326.2253 3.472685  14877.91       316.5146 154.3721      -23.1  14991.55       451.1748 14767.78       444.1464 327.3438 4.933213 324.8955 4.892959 2.448303       6.948211 0.86 
1 1 1 -6  6  5  f 149.9733 2.540099  3143.221       106.4328 84.82780      -121.0 3156.767       151.5295 3130.031       149.5278 150.2668 3.609303 149.6301 3.576780 0.6366425      5.081380 0.43 
1 1 1 -6  6  6  o 361.1154 3.818532  18231.35       385.2595 117.5209      -73.4  18147.66       542.3514 18316.60       547.3615 360.1433 5.390071 361.8131 5.414758 -1.669800      7.640188 0.80 
1 1 1 -6  6  7  o 406.4574 4.275697  23098.42       485.5487 35.79478      -18.8  23078.68       686.5027 23118.19       686.8365 406.1097 6.050455 406.4574 6.048220 -0.3476868     8.555055 0.38 
1 1 1 -6  6  8  o 88.27258 1.829895  1088.653       45.12974 27.67699      -121.1 1088.653       45.12974 0.000000       0.000000 88.27258 1.829895 ?        ?        ?              ?        0.05 
1 1 1 -6  6  9  o 159.9418 1.891357  3574.016       84.51744 143.0582      157.3  3309.441       111.6348 3929.321       129.3676 153.8999 2.596275 167.6923 2.761222 -13.79248      3.790118 0.35 
1 1 1 -6  6  10 o 19.75972 1.113794  54.71879       6.123994 44.20103      -40.2  43.50864       7.462436 77.83815       10.71675 17.58060 1.534641 23.54716 1.639207 -5.966555      2.245468 0.01 
1 1 1 -6  6  11 o 159.0693 1.890747  3535.106       84.02928 125.5093      -158.7 3131.941       150.3429 3718.268       101.3349 149.7021 3.594548 163.1346 2.223321 -13.43251      4.226575 0.25 
1 1 1 -6  6  12 o 136.8760 3.387415  2618.226       129.5408 109.6649      -132.5 2618.226       129.5408 0.000000       0.000000 136.8760 3.387415 ?        ?        ?              ?        0.20 
1 1 1 -6  6  13 o 455.5048 4.266605  29005.06       542.9830 236.7655      -31.6  29796.03       720.0905 27962.58       826.6859 461.5576 5.584064 447.0220 6.619128 14.53555       8.659944 0.82 
1 1 1 -6  6  14 o 455.8626 4.270899  29054.57       543.9565 204.2764      132.6  29517.12       713.2881 28411.68       840.9114 459.3430 5.557981 450.5168 6.680799 8.826141       8.690468 0.82 
1 1 1 -6  6  15 f 273.4792 2.657632  10452.33       203.0626 62.04125      140.1  10290.66       314.9953 10567.30       265.6235 271.2731 4.156105 274.9389 3.457956 -3.665833      5.406539 0.29 
1 1 1 -6  6  16 o 211.7176 2.376847  6264.766       140.5947 113.4994      5.2    6555.709       169.3833 5620.306       252.0947 216.5577 2.799536 200.4069 4.502359 16.15077       5.301759 0.45 
1 1 1 -6  6  17 o 95.79665 1.306934  1282.248       34.97961 59.05667      129.9  1332.558       44.36248 1199.560       56.87368 97.65230 1.626007 92.63872 2.197394 5.013580       2.733577 0.14 
1 1 1 -6  6  18 o 295.3337 2.861975  12202.05       236.1510 65.36069      133.5  12182.60       303.2224 12232.03       376.4761 294.9597 3.679491 295.3689 4.562069 -0.4092407     5.860983 0.46 
1 1 1 -6  6  19 o 39.47229 1.915009  218.3562       21.05602 68.05849      -129.6 218.3562       21.05602 0.000000       0.000000 39.47229 1.915009 ?        ?        ?              ?        0.09 
1 1 1 -6  6  20 o 179.2407 1.879802  4492.467       94.13685 22.19292      -144.8 4525.838       122.4037 4444.153       147.2807 179.8446 2.436051 178.1438 2.959132 1.700851       3.832859 0.14 
1 1 1 -6  6  21 f 132.5520 1.421499  2456.059       52.64336 58.98202      -2.7   2471.563       73.74414 2439.948       75.17439 132.9282 1.985635 132.0709 2.037286 0.8573456      2.844869 0.26 
1 1 1 -6  6  22 o 59.65164 1.632445  497.9401       27.18087 84.66032      -1.5   0.000000       0.000000 497.9401       27.18087 ?        ?        59.65164 1.632445 ?              ?        0.17 
1 1 1 -6  6  23 o 86.46397 2.150851  1046.438       51.95848 69.60532      167.0  1046.438       51.95848 0.000000       0.000000 86.46397 2.150851 ?        ?        ?              ?        0.20 
1 1 1 -6  6  24 o 175.0217 1.876733  4286.947       91.77097 82.98417      42.8   4280.137       118.5239 4297.141       145.0144 174.7768 2.427233 174.9937 2.966046 -0.2169495     3.832609 0.44 
1 1 1 -6  6  25 f 8.057755 2.802338  8.139484       7.724586 55.49031      -166.1 4.085528       12.40400 10.70766       9.872671 8.394539 3.400947 9.180126 3.169390 -0.7855873     4.648814 0.01 
1 1 1 -6  6  26 o 9.013592 2.908292  11.09281       8.335048 20.53468      84.1   20.97226       13.89993 5.545827       10.41536 12.17739 3.732531 8.113324 3.171373 4.064071       4.897897 0.01 
1 1 1 -6  6  27 o 101.1361 1.681822  1433.243       47.52227 9.810542      -150.5 1410.957       53.17483 1521.665       105.9187 100.3050 1.897460 103.5564 3.666662 -3.251320      4.128530 0.04 
1 1 1 -6  6  28 o 66.24292 1.355051  614.7794       25.07874 17.36210      -79.5  585.4478       33.48239 652.2656       37.85155 64.53469 1.858939 68.08973 1.991858 -3.555038      2.724546 0.06 
1 1 1 -6  6  29 o 47.27287 1.323696  313.5985       17.46559 28.96412      88.9   297.5808       24.69654 329.6255       24.70361 45.93140 1.928783 48.36776 1.831382 -2.436363      2.659730 0.08 
1 1 1 -6  6  30 o 8.810652 2.649994  11.18033       7.051815 27.15904      -34.4  18.42307       12.61595 7.889147       8.504416 11.31632 3.570096 8.091700 2.927642 3.224624       4.616999 0.01 
1 1 1 -6  6  31 o 21.32500 3.882209  69.09505       22.27830 24.23818      -59.9  69.99805       31.07083 68.13960       31.96054 20.84507 5.318458 20.50494 5.475724 0.3401318      7.633450 0.04 
1 1 1 -6  6  32 o 14.56316 2.069173  30.90058       8.182384 18.81065      173.4  14.41031       12.19316 44.41039       11.03639 10.16022 3.521512 17.42645 2.324706 -7.266237      4.219633 0.02 
1 1 1 -6  6  33 o 15.90917 2.010610  36.91349       8.737643 28.33944      23.1   24.69285       13.21458 46.40692       11.64710 12.52941 3.590426 17.71328 2.416405 -5.183874      4.327837 0.04 
1 1 1 -6  6  34 o 12.55565 3.434021  25.33573       12.39127 12.88316      -38.4  25.33573       12.39127 0.000000       0.000000 12.55565 3.434021 ?        ?        ?              ?        0.01 
1 1 1 -6  6  35 o 8.285020 3.411782  6.088650       12.73569 32.99814      159.0  17.31935       17.97087 -5.242873      18.05136 10.86614 4.188243 8.003531 3.649432 2.862612       5.555154 0.02 
1 1 1 -6  6  36 o 13.88820 2.676302  30.29609       10.00809 16.68622      10.0   19.13363       14.24136 41.18751       14.06740 10.80052 3.801531 15.84439 3.285706 -5.043873      5.024689 0.02 
1 1 1 -6  7  1  o 432.2670 5.241568  26141.49       633.0298 46.61828      52.7   26411.43       1109.275 26011.12       770.8786 433.8339 9.151770 431.0306 6.401283 2.803284       11.16832 0.56 
1 1 1 -6  7  2  o 271.5944 2.940973  10309.37       223.1632 19.28530      -121.7 10597.82       324.4283 10050.30       307.4561 275.2976 4.217990 268.0990 4.104659 7.198639       5.885547 0.18 
1 1 1 -6  7  3  o 107.7678 1.459213  1622.596       43.93580 52.96028      135.8  1709.176       64.46010 1547.473       60.04391 110.5988 2.086075 105.2375 2.042150 5.361244       2.919261 0.20 
1 1 1 -6  7  4  o 302.0047 3.737870  12750.83       315.3906 114.2088      -72.2  12818.04       549.6505 12717.84       385.0952 302.5667 6.502114 301.5570 4.570754 1.009705       7.947910 0.75 
1 1 1 -6  7  5  o 165.3051 1.730056  3817.850       79.90190 48.03275      2.0    3892.708       128.7153 3770.917       101.9161 166.8983 2.760372 164.2778 2.220511 2.620438       3.542644 0.24 
1 1 1 -6  7  6  o 271.0833 4.150235  10273.62       314.3303 51.73398      -121.8 10273.62       314.3303 0.000000       0.000000 271.0833 4.150235 ?        ?        ?              ?        0.35 
1 1 1 -6  7  7  o 76.14790 1.729098  810.1163       36.78649 112.3526      -92.3  0.000000       0.000000 810.1163       36.78649 ?        ?        76.14790 1.729098 ?              ?        0.17 
1 1 1 -6  7  8  o 308.6140 4.677890  13314.82       403.3448 278.9528      158.1  0.000000       0.000000 13314.82       403.3448 ?        ?        308.6140 4.677890 ?              ?        0.80 
1 1 1 -6  7  9  o 549.0481 5.112937  42145.81       784.3171 52.07474      -178.1 41095.62       1206.560 42914.32       1032.137 541.8499 7.970013 553.8735 6.669847 -12.02362      10.39269 0.37 
1 1 1 -6  7  10 o 288.8589 2.536114  11658.39       204.6752 164.3191      29.9   11381.88       282.1656 11965.45       297.3390 285.3858 3.538840 292.6073 3.637105 -7.221497      5.074635 0.52 
1 1 1 -6  7  11 o 445.8183 4.679548  27785.10       582.8712 107.1100      -9.4   30192.67       1269.386 27141.86       656.1312 464.1636 9.788400 440.5800 5.330342 23.58362       11.14564 0.54 
1 1 1 -6  7  12 o 229.9802 2.944383  7390.942       189.1889 174.8431      -114.9 7151.901       315.2052 7525.548       236.5324 226.1633 4.988389 232.0452 3.648439 -5.881882      6.180222 0.51 
1 1 1 -6  7  13 o 233.7053 2.319743  7631.615       151.4675 109.6780      -127.4 8074.455       205.2973 7102.584       224.3884 240.3703 3.056973 225.4249 3.562769 14.94543       4.694508 0.36 
1 1 1 -6  7  14 o 202.7587 2.639614  5745.066       149.5308 152.3259      44.7   5745.066       149.5308 0.000000       0.000000 202.7587 2.639614 ?        ?        ?              ?        0.47 
1 1 1 -6  7  15 o 312.3651 3.001529  13638.85       261.9485 67.39214      -162.2 14098.78       348.3340 13040.23       397.3980 317.5175 3.926606 305.2986 4.658972 12.21899       6.092968 0.37 
1 1 1 -6  7  16 o 231.9903 2.306227  7522.278       149.4799 30.88921      -12.2  7337.616       229.3223 7658.705       197.1088 229.0398 3.583640 234.0409 3.014417 -5.001129      4.682861 0.16 
1 1 1 -6  7  17 o 77.48494 1.486947  838.9772       32.19019 46.96141      71.0   838.9772       32.19019 0.000000       0.000000 77.48494 1.486947 ?        ?        ?              ?        0.09 
1 1 1 -6  7  18 o 35.13643 1.103982  172.6750       10.82409 28.78422      96.3   171.1960       14.51419 174.5281       16.24713 34.96778 1.489050 35.29803 1.652045 -0.3302422     2.224078 0.03 
1 1 1 -6  7  19 o 201.4167 1.884970  5672.449       106.0744 33.70878      73.9   5520.249       145.1887 5846.698       155.3500 198.6117 2.616479 204.3853 2.720512 -5.773621      3.774540 0.23 
1 1 1 -6  7  20 o 168.9748 1.798612  3992.429       84.91225 21.51624      32.2   3860.397       106.1817 4226.645       141.4225 166.1086 2.287951 173.7268 2.913674 -7.618210      3.704621 0.13 
1 1 1 -6  7  21 o 53.83842 1.356870  405.4254       20.39365 65.98819      -104.4 394.7391       36.12423 410.4244       24.70748 53.04805 2.443919 54.15429 1.634867 -1.106239      2.940328 0.13 
1 1 1 -6  7  22 o 31.10999 1.305232  135.5277       11.31964 26.21824      82.4   123.6966       15.71695 148.2788       16.31666 29.67530 1.905742 32.50967 1.803488 -2.834370      2.623818 0.03 
1 1 1 -6  7  23 o 73.28372 1.747223  751.2678       35.77393 82.57679      66.4   0.000000       0.000000 751.2678       35.77393 ?        ?        73.28372 1.747223 ?              ?        0.20 
1 1 1 -6  7  24 o 107.2400 1.326625  1608.079       39.74803 18.67939      128.3  1645.134       55.59634 1569.335       56.84900 108.4214 1.835356 105.8849 1.921666 2.536476       2.657317 0.07 
1 1 1 -6  7  25 o 26.60018 1.556707  99.33978       11.51861 33.62516      -123.6 94.42953       16.42856 104.0875       16.15444 25.85335 2.298357 27.17145 2.145380 -1.318102      3.144058 0.03 
1 1 1 -6  7  26 o 31.60114 2.001775  140.5347       17.58292 27.82456      94.3   135.6677       18.82584 173.7845       49.20634 31.02463 2.185877 34.49903 5.272180 -3.474403      5.707358 0.04 
1 1 1 -6  7  27 f 24.46184 1.694144  84.27220       11.50692 48.94579      -62.3  80.13564       16.53955 88.15268       16.01940 23.72933 2.533919 24.93463 2.326342 -1.205301      3.439856 0.05 
1 1 1 -6  7  28 o 27.67292 1.558821  107.7573       12.00335 25.52283      8.7    88.65567       17.30466 125.4709       16.66406 24.93466 2.518466 29.80005 2.013307 -4.865387      3.224294 0.04 
1 1 1 -6  7  29 f 37.25816 1.556226  195.3352       16.16396 25.21405      122.8  162.9373       25.30155 217.6756       21.01045 33.76662 2.704533 39.26208 1.921196 -5.495457      3.317453 0.06 
1 1 1 -6  7  30 o 39.49335 1.334786  219.3318       14.70693 29.14209      -97.2  212.0900       21.25988 225.9776       20.36636 38.68377 1.973598 39.97340 1.828450 -1.289631      2.690413 0.07 
1 1 1 -6  7  31 o 34.25079 1.762601  166.5004       16.81018 31.97979      -167.4 188.3651       19.84063 110.8720       31.64696 36.36954 1.959810 26.82317 4.373454 9.546371       4.792489 0.08 
1 1 1 -6  7  32 o 21.69454 3.126868  70.73182       18.40619 34.54165      16.3   91.90821       26.26538 50.29702       25.80138 24.27685 4.012450 17.40210 5.026361 6.874744       6.431489 0.06 
1 1 1 -6  7  33 o 7.401027 2.962557  4.783079       9.290293 5.118824      -110.3 11.10235       10.45519 -18.92897      20.25271 9.054313 3.249950 7.577760 3.589035 1.476553       4.841833 0.00 
1 1 1 -6  7  34 o 7.804976 2.812347  8.156928       7.837866 21.30297      91.4   -10.30311      11.16701 26.08075       11.00363 5.729345 2.698843 12.83031 3.103759 -7.100968      4.113037 0.01 
1 1 1 -6  7  35 o 32.18881 2.085786  152.8866       18.65696 16.09269      -48.9  42.61467       21.80224 454.5134       36.05816 15.22464 4.676139 55.19562 2.343568 -39.97099      5.230544 0.05 
1 1 1 -6  7  36 o 22.66894 3.510463  85.13806       21.51529 11.12651      -128.5 0.000000       0.000000 85.13806       21.51529 ?        ?        22.66894 3.510463 ?              ?        0.02 
1 1 1 -6  8  2  o 382.3143 4.658544  20438.61       497.6013 90.09963      162.9  20338.52       858.5270 20489.25       610.6272 381.0010 8.065235 382.6924 5.711043 -1.691437      9.882511 0.68 
1 1 1 -6  8  3  o 176.6953 2.890827  4363.110       142.7112 55.80037      -132.1 0.000000       0.000000 4363.110       142.7112 ?        ?        176.6953 2.890827 ?              ?        0.26 
1 1 1 -6  8  4  o 90.24321 1.186618  1137.724       29.91825 7.381550      -173.0 1166.528       48.41452 1119.928       38.05379 91.37407 1.896452 89.53289 1.521264 1.841179       2.431208 0.02 
1 1 1 -6  8  5  o 235.1434 2.590356  7726.181       170.1779 125.5569      98.3   8160.220       253.5852 7370.543       229.5425 241.6216 3.756448 229.6393 3.577718 11.98232       5.187578 0.53 
1 1 1 -6  8  6  f 234.3728 2.306970  7675.035       151.0637 45.11336      39.9   7409.418       231.1591 7873.028       199.5762 230.2493 3.593370 237.3603 3.009469 -7.110977      4.687133 0.19 
1 1 1 -6  8  7  o 177.9163 2.370593  4422.762       117.8375 158.1471      -140.3 4563.025       148.7130 4186.106       193.1683 180.7063 2.945539 173.0610 3.995084 7.645294       4.963557 0.42 
1 1 1 -6  8  8  o 161.9284 1.711738  3663.248       77.44101 74.53216      -84.5  3673.408       123.1495 3656.602       99.59787 162.1415 2.718488 161.7766 2.203553 0.3649445      3.499404 0.17 
1 1 1 -6  8  9  o 277.7164 2.451295  10776.17       190.1989 33.53652      20.8   10851.46       270.9495 10703.03       267.0564 278.6587 3.480207 276.7471 3.453894 1.911530       4.903185 0.12 
1 1 1 -6  8  10 o 573.2173 5.969781  45953.95       956.0674 165.5899      -15.8  49060.71       2045.582 45085.61       1081.456 591.1467 12.38542 567.6757 6.818641 23.47101       14.13834 0.78 
1 1 1 -6  8  11 o 496.2902 4.227951  34429.28       586.2414 50.10368      48.5   34607.58       832.7822 34254.13       825.4081 497.4144 5.992420 494.8702 5.969893 2.544189       8.458648 0.33 
1 1 1 -6  8  12 o 214.1660 1.957193  6408.377       117.1103 15.14182      -138.2 6671.511       171.0785 6176.343       160.6508 218.5012 2.802405 210.2377 2.735026 8.263489       3.915845 0.05 
1 1 1 -6  8  13 o 410.1245 4.322112  23517.50       495.2477 109.8294      -100.6 23317.26       692.4255 23727.22       708.6277 408.2014 6.071383 411.7639 6.159693 -3.562408      8.648903 0.60 
1 1 1 -6  8  14 o 324.6687 3.469565  14735.73       314.7214 202.5550      -36.0  14760.75       444.2145 14710.51       445.9571 324.8294 4.894705 324.2737 4.922328 0.5557861      6.941719 0.75 
1 1 1 -6  8  15 o 88.83736 1.250402  1102.625       31.03532 30.02959      80.9   1196.288       40.02514 961.4042       49.14730 92.53043 1.548237 82.91631 2.123276 9.614128       2.627800 0.06 
1 1 1 -6  8  16 o 191.2356 1.976078  5111.108       105.5805 53.74029      -30.1  5265.840       138.2994 4894.951       163.4619 194.0795 2.550526 187.0844 3.127290 6.995071       4.035483 0.24 
1 1 1 -6  8  17 o 166.7642 1.968496  3887.429       91.71669 70.95190      151.9  3834.493       127.7536 3943.731       131.7528 165.5740 2.761660 167.9124 2.808447 -2.338333      3.938799 0.30 
1 1 1 -6  8  18 o 213.1263 1.970044  6350.891       117.3069 50.30032      88.7   6286.340       162.9555 6420.323       169.0039 211.9523 2.751821 214.1894 2.824151 -2.237076      3.943139 0.34 
1 1 1 -6  8  19 o 67.97928 1.229083  645.8228       23.34364 80.96436      109.7  714.4182       28.68191 511.2321       40.17613 71.49298 1.435932 60.40102 2.385437 11.09196       2.784279 0.19 
1 1 1 -6  8  20 o 168.9611 2.038925  3993.173       96.24957 80.88099      -2.8   3871.002       183.5540 4039.505       113.0363 166.0587 3.956319 169.8984 2.381321 -3.839630      4.617700 0.43 
1 1 1 -6  8  21 o 55.31452 1.276773  427.6723       19.73166 57.33976      -145.5 464.6953       23.63050 342.4109       35.86026 57.63502 1.468688 49.38080 2.608481 8.254223       2.993529 0.12 
1 1 1 -6  8  22 o 121.6873 1.370993  2070.157       46.61132 46.67192      -138.0 2001.760       62.80169 2154.044       69.55046 119.6200 1.879129 124.0742 2.006355 -4.454193      2.748924 0.19 
1 1 1 -6  8  23 o 192.2093 1.845179  5169.328       99.08858 65.82371      76.0   5113.827       137.1197 5229.990       143.3529 191.0294 2.569145 193.1660 2.656225 -2.136612      3.695408 0.40 
1 1 1 -6  8  24 o 42.51684 1.573704  253.2322       18.66143 52.03537      -30.2  262.4037       29.36433 247.0184       24.17002 43.19743 2.443010 41.94808 2.068692 1.249352       3.201216 0.08 
1 1 1 -6  8  25 o 16.47482 3.003042  39.32689       13.31357 49.05112      -178.3 40.95226       14.15928 26.92705       39.10856 16.79868 3.132053 16.24260 6.199185 0.5560760      6.945477 0.03 
1 1 1 -6  8  26 f 98.27901 1.404298  1351.737       38.55946 29.61659      -57.2  1317.469       49.78182 1403.130       60.96460 96.96254 1.837621 100.0015 2.182029 -3.038933      2.852736 0.11 
1 1 1 -6  8  27 o 34.32849 1.417764  165.3334       13.56856 7.839232      -175.0 179.7091       19.60531 152.1175       18.79785 35.72293 1.971986 32.84483 2.058829 2.878101       2.850878 0.01 
1 1 1 -6  8  28 o 67.69540 1.748410  644.2233       33.04073 11.99067      45.5   632.8812       48.20918 654.2701       45.37299 66.84748 2.586152 68.03654 2.390671 -1.189056      3.521858 0.05 
1 1 1 -6  8  29 o 63.04345 1.326573  557.6248       23.36587 13.96965      165.8  534.4421       30.85333 588.8024       35.77999 61.58305 1.795121 64.57951 1.985413 -2.996464      2.676625 0.06 
1 1 1 -6  8  30 o 28.97563 1.424978  118.3684       11.50053 5.397057      148.9  131.5047       17.25689 107.8728       15.42521 30.40266 2.043478 27.52886 2.019598 2.873795       2.873078 0.01 
1 1 1 -6  8  31 o 15.45498 1.964518  34.48634       8.291295 6.730389      -80.2  21.03634       12.70249 44.47070       10.94429 11.82445 3.556670 17.48826 2.295258 -5.663809      4.232979 0.01 
1 1 1 -6  8  32 o 9.609695 3.211750  13.26212       10.12933 10.45305      -34.9  12.70908       11.13124 15.92598       24.42995 9.596588 3.362216 11.96815 4.799547 -2.371565      5.860046 0.01 
1 1 1 -6  8  33 o 8.709013 2.978921  10.78629       8.715658 11.68716      -45.5  12.45195       20.63116 10.42445       9.615839 10.78023 4.379286 8.742220 3.119211 2.038013       5.376581 0.01 
1 1 1 -6  8  34 o 16.19138 2.051545  38.74135       9.072566 19.95047      -120.3 22.43865       12.70641 55.69709       12.95840 11.76701 3.561123 19.24216 2.467074 -7.475149      4.332211 0.03 
1 1 1 -6  8  35 o 19.82460 2.579372  60.19371       13.94818 27.80189      95.9   86.00102       19.55269 33.45230       19.90340 23.34153 3.072799 13.61503 4.500684 9.726494       5.449610 0.05 
1 1 1 -6  8  36 o 10.67266 3.690961  18.95464       13.39167 15.78624      -82.5  9.165690       18.49063 29.75344       19.42098 9.492905 4.023539 12.71244 4.441999 -3.219538      5.993348 0.02 
1 1 1 -6  9  1  o 584.5955 7.017818  47823.29       1146.221 178.3835      60.0   47513.83       1971.748 47981.25       1408.699 581.7070 12.13211 585.3051 8.614403 -3.598083      14.87938 0.85 
1 1 1 -6  9  3  o 550.4549 11.48570  42529.46       1766.405 90.09849      -172.0 0.000000       0.000000 42529.46       1766.405 ?        ?        550.4549 11.48570 ?              ?        0.67 
1 1 1 -6  9  4  o 175.8790 2.890776  4322.517       142.0494 36.89312      175.7  4322.517       142.0494 0.000000       0.000000 175.8790 2.890776 ?        ?        ?              ?        0.11 
1 1 1 -6  9  5  f 155.4998 2.615327  3378.625       113.6231 124.1617      134.6  0.000000       0.000000 3378.625       113.6231 ?        ?        155.4998 2.615327 ?              ?        0.31 
1 1 1 -6  9  6  o 238.8605 2.636191  7971.964       175.9268 115.8713      -125.3 8635.074       268.8144 7475.161       232.6762 248.5646 3.870816 231.2759 3.600897 17.28870       5.286745 0.39 
1 1 1 -6  9  7  o 139.9989 2.423192  2738.469       94.78140 115.5280      -36.4  0.000000       0.000000 2738.469       94.78140 ?        ?        139.9989 2.423192 ?              ?        0.21 
1 1 1 -6  9  9  o 688.7565 8.242588  66415.34       1586.135 124.4034      -67.9  67096.17       1964.557 65140.55       2688.189 691.8821 10.16300 680.6630 14.13568 11.21906       17.40988 0.75 
1 1 1 -6  9  10 o 196.2780 3.134185  5383.611       171.8728 37.15802      -83.8  5383.611       171.8728 0.000000       0.000000 196.2780 3.134185 ?        ?        ?              ?        0.10 
1 1 1 -6  9  11 o 323.6425 2.820542  14636.77       255.0403 70.76266      143.0  15156.58       372.6951 14178.98       349.7595 329.2854 4.051075 318.4948 3.930576 10.79059       5.644523 0.32 
1 1 1 -6  9  12 o 196.7624 1.998209  5409.312       109.8484 138.8414      136.0  5171.917       135.3470 5867.486       188.0305 192.3863 2.518046 204.8951 3.284625 -12.50877      4.138758 0.41 
1 1 1 -6  9  13 o 286.2484 3.558676  11454.15       284.6049 20.23094      -163.8 11454.15       284.6049 0.000000       0.000000 286.2484 3.558676 ?        ?        ?              ?        0.10 
1 1 1 -6  9  14 o 272.0781 2.961307  10347.65       225.1064 75.97988      -148.7 10113.69       309.7864 10609.38       327.6621 268.9051 4.123371 275.4050 4.258372 -6.499878      5.927557 0.37 
1 1 1 -6  9  15 o 254.7905 2.797086  9075.833       199.1131 120.8642      49.3   8929.940       275.2407 9236.007       288.3969 252.6413 3.899397 256.9223 4.017703 -4.281036      5.598860 0.57 
1 1 1 -6  9  16 o 134.3964 1.942048  2524.546       72.92197 126.9099      -66.1  2524.546       72.92197 0.000000       0.000000 134.3964 1.942048 ?        ?        ?              ?        0.41 
1 1 1 -6  9  17 o 135.3937 1.554326  2562.003       58.79647 8.988605      173.5  2420.888       70.86407 2873.782       105.3326 131.5957 1.927408 143.3334 2.630297 -11.73770      3.260884 0.03 
1 1 1 -6  9  18 o 177.9320 1.878606  4426.644       93.39005 22.86028      78.7   4376.602       117.5460 4512.300       153.7874 176.8761 2.378635 179.5128 3.066299 -2.636719      3.880734 0.14 
1 1 1 -6  9  19 o 155.4089 1.919357  3377.504       83.33790 63.24050      -92.1  3091.837       151.7807 3500.794       99.71298 148.4833 3.658711 158.1878 2.256150 -9.704514      4.298416 0.33 
1 1 1 -6  9  20 o 128.7318 1.647922  2317.101       59.26977 80.94934      87.7   2319.366       69.05253 2310.761       115.5131 128.7739 1.919291 128.3516 3.223761 0.4223175      3.751841 0.35 
1 1 1 -6  9  21 o 80.87495 1.367784  914.3551       30.90598 12.17768      -138.0 889.3574       43.18585 940.5985       44.24885 79.73344 1.938608 81.99866 1.931454 -2.265221      2.736552 0.03 
1 1 1 -6  9  22 o 109.1554 1.298792  1665.671       39.60918 30.18934      -169.2 1633.143       53.57711 1704.879       58.82110 108.0501 1.774775 110.3860 1.907254 -2.335876      2.605272 0.11 
1 1 1 -6  9  23 o 83.90886 1.366553  984.4922       32.03650 85.47762      -54.4  1010.035       38.69188 928.8008       57.13226 84.97323 1.629772 81.36951 2.516119 3.603722       2.997834 0.25 
1 1 1 -6  9  24 o 105.5396 1.479164  1558.154       43.61570 40.73016      120.1  1571.893       53.02326 1529.405       76.69987 105.9700 1.790906 104.3733 2.632336 1.596710       3.183793 0.15 
1 1 1 -6  9  25 o 53.64681 1.284326  402.5494       19.24997 4.348335      167.0  376.0289       25.37475 438.5057       29.54600 51.79148 1.756148 55.91811 1.893924 -4.126625      2.582829 0.01 
1 1 1 -6  9  26 o 56.32948 1.306182  444.0274       20.55655 42.20729      86.3   440.4442       27.47646 448.5829       30.98067 56.03495 1.757228 56.52184 1.964828 -0.4868851     2.635982 0.10 
1 1 1 -6  9  27 o 21.37933 1.835412  64.63159       10.85724 19.11394      -126.3 36.03642       17.98059 81.04068       13.62071 15.58809 4.081333 23.92492 2.057661 -8.336829      4.570694 0.02 
1 1 1 -6  9  28 o 32.72660 1.439988  150.5350       13.13428 22.20166      -129.7 138.0257       18.72708 162.6453       18.42593 31.21292 2.160797 33.93576 1.951626 -2.722849      2.911681 0.04 
1 1 1 -6  9  29 o 6.772120 2.479472  5.279408       6.125425 20.99016      48.8   6.983909       11.46562 4.598606       7.246186 8.594607 3.336518 6.917034 2.661232 1.677574       4.267846 0.01 
1 1 1 -6  9  30 o 33.45079 2.035619  159.2888       18.93445 16.47765      -172.1 159.2888       18.93445 0.000000       0.000000 33.45079 2.035619 ?        ?        ?              ?        0.04 
1 1 1 -6  9  31 o 22.88971 2.058830  75.35046       13.02600 10.53482      115.3  84.18206       15.03790 48.81007       26.06880 24.13662 2.256115 17.30709 5.067897 6.829531       5.547399 0.02 
1 1 1 -6  9  32 o 12.45203 2.223040  22.98941       7.450113 13.86781      -51.8  26.82262       11.60321 20.30070       9.717837 13.16632 3.188548 11.49935 2.995363 1.666977       4.374819 0.01 
1 1 1 -6  9  33 o 21.74370 4.064283  77.14380       23.78284 23.03573      143.7  0.000000       0.000000 77.14380       23.78284 ?        ?        21.74370 4.064283 ?              ?        0.05 
1 1 1 -6  9  34 o 14.87490 4.355052  38.65186       19.25218 18.24367      1.8    0.000000       0.000000 38.65186       19.25218 ?        ?        14.87490 4.355052 ?              ?        0.02 
1 1 1 -6  9  35 o 9.411731 3.140043  13.81731       9.682758 7.733787      -138.3 11.82439       13.75095 15.77726       13.63674 9.375946 3.649981 10.12266 3.700593 -0.7467146     5.197764 0.01 
1 1 1 -6  9  36 o 16.60789 2.892426  44.11412       12.93366 9.284978      152.2  30.16020       19.25770 55.57996       17.45658 12.74893 4.425237 18.11466 3.576183 -5.365736      5.689623 0.02 
1 1 1 -6  10 1  o 423.2860 4.447474  25044.11       525.9667 195.5451      -97.7  25213.54       749.6146 24879.82       738.1757 424.5875 6.319170 421.7727 6.264270 2.814819       8.897921 0.75 
1 1 1 -6  10 2  o 542.8031 6.526340  41212.59       989.7440 148.5050      26.2   41513.47       1222.007 40638.84       1687.479 544.5991 8.031301 538.3283 11.21968 6.270752       13.79794 0.75 
1 1 1 -6  10 4  o 281.5627 2.725601  11077.20       214.4116 138.4945      -104.7 10457.20       319.4813 11585.31       289.2197 273.5275 4.180552 287.9237 3.595337 -14.39624      5.513933 0.48 
1 1 1 -6  10 5  o 304.2944 3.259184  12939.23       277.0855 75.87868      0.4    13387.14       574.4809 12803.44       316.3101 309.3595 6.646628 302.6781 3.740427 6.681366       7.626824 0.30 
1 1 1 -6  10 6  o 317.1498 3.029102  14055.02       268.4041 224.3060      -179.2 14085.15       425.9182 14035.18       345.6807 317.4222 4.802618 316.8965 3.904333 0.5256958      6.189423 0.68 
1 1 1 -6  10 7  o 179.2138 2.912651  4487.857       145.8380 80.05159      45.8   0.000000       0.000000 4487.857       145.8380 ?        ?        179.2138 2.912651 ?              ?        0.19 
1 1 1 -6  10 8  o 56.12872 1.048064  440.1157       16.43553 37.68405      -177.6 579.8195       29.94760 379.9022       19.66096 64.40076 1.665808 52.12988 1.351056 12.27088       2.144824 0.03 
1 1 1 -6  10 9  o 213.8390 2.135704  6388.879       127.5965 67.37106      -2.2   6562.965       206.5329 6281.418       162.2677 216.7057 3.411207 212.0220 2.739305 4.683777       4.374943 0.20 
1 1 1 -6  10 10 o 121.7546 1.798738  2071.122       61.18770 100.6153      117.2  2082.615       75.50278 2049.130       104.4386 122.0881 2.213497 121.0523 3.090527 1.035728       3.801437 0.18 
1 1 1 -6  10 11 f 214.3779 2.139841  6421.361       128.1658 52.89642      -74.8  6570.763       168.5571 6216.594       197.3331 216.8425 2.782223 210.9017 3.348953 5.940842       4.353878 0.19 
1 1 1 -6  10 12 o 167.8938 1.775695  3938.404       83.29400 120.7973      173.9  3600.064       98.24491 4803.258       157.0743 160.5134 2.190726 185.3851 3.032629 -24.87180      3.741139 0.34 
1 1 1 -6  10 13 o 137.8265 1.545269  2654.082       59.50422 148.9624      154.3  2773.631       78.08721 2488.530       91.89126 140.8893 1.983769 133.4427 2.464726 7.446625       3.163892 0.36 
1 1 1 -6  10 14 o 213.8365 2.150095  6390.343       128.4548 131.0240      -46.9  6274.536       161.7499 6588.109       211.3741 211.8631 2.732612 217.0471 3.485676 -5.183990      4.429120 0.52 
1 1 1 -6  10 15 o 33.77439 1.385147  159.6565       13.04282 111.4524      162.1  144.9906       15.52665 194.8149       24.04016 32.16402 1.734226 37.25970 2.320859 -5.095680      2.897228 0.10 
1 1 1 -6  10 16 f 175.9790 2.079717  4329.307       102.2530 81.81070      -134.0 4030.233       133.0110 4761.440       159.8846 169.7413 2.804719 184.4708 3.102189 -14.72948      4.182107 0.36 
1 1 1 -6  10 17 o 159.4536 1.733231  3554.232       77.21501 15.70118      -58.9  3579.243       98.33273 3514.006       124.7035 159.9804 2.199989 158.4602 2.816746 1.520233       3.574075 0.09 
1 1 1 -6  10 18 o 119.2074 1.647474  1986.608       54.86969 38.11341      -149.7 1921.459       72.96526 2071.399       83.24110 117.2001 2.228318 121.6698 2.448748 -4.469673      3.310857 0.16 
1 1 1 -6  10 19 o 109.4101 1.400729  1673.250       42.81760 76.74976      19.4   1608.474       51.58300 1816.771       76.78135 107.2547 1.721390 113.9376 2.412004 -6.682854      2.963266 0.29 
1 1 1 -6  10 20 o 124.7354 1.358375  2174.917       47.33913 75.30444      4.5    2111.146       63.97892 2252.071       70.37209 122.8578 1.863904 126.8817 1.985138 -4.023903      2.723033 0.34 
1 1 1 -6  10 21 o 60.91330 1.224963  518.6414       20.84711 84.61811      -177.9 517.5007       24.84709 521.3536       38.31440 60.83850 1.461794 60.98728 2.252468 -0.1487770     2.685229 0.18 
1 1 1 -6  10 22 o 97.06146 1.386228  1317.237       37.59172 26.40195      143.3  1350.576       46.08662 1250.961       64.98026 98.26153 1.678729 94.46490 2.464172 3.796623       2.981656 0.09 
1 1 1 -6  10 23 o 89.69310 1.383666  1125.019       34.67377 15.08427      72.5   1103.696       40.97888 1178.763       65.05827 88.81905 1.651365 91.66010 2.542912 -2.841042      3.032063 0.05 
1 1 1 -6  10 24 o 136.7752 1.485375  2617.234       56.76155 48.80291      -94.5  2538.707       76.29067 2714.605       84.95195 134.6210 2.028373 139.1757 2.184736 -4.554718      2.981169 0.23 
1 1 1 -6  10 25 o 54.53891 1.227193  416.0569       18.69951 45.35694      56.0   432.2372       24.92210 395.2134       28.28643 55.54059 1.607758 53.07256 1.910762 2.468033       2.497178 0.10 
1 1 1 -6  10 26 o 95.22748 1.737442  1271.225       46.22569 26.51273      38.0   1235.780       75.73357 1292.271       58.35733 93.55579 2.900895 95.91710 2.177652 -2.361305      3.627308 0.11 
1 1 1 -6  10 27 o 70.95512 1.288169  705.2584       25.53685 42.26728      129.7  686.9360       33.07065 732.3198       40.19078 69.95741 1.691992 72.13730 1.996059 -2.179893      2.616694 0.16 
1 1 1 -6  10 28 o 51.78433 1.286952  375.9962       18.61964 38.62526      -110.2 366.4256       24.75949 388.4542       28.24841 51.01418 1.739706 52.47990 1.929881 -1.465721      2.598271 0.12 
1 1 1 -6  10 29 o 61.13797 1.298353  524.7807       22.17761 30.81039      81.3   506.8525       29.14845 549.4265       34.17580 59.94019 1.742399 62.32670 1.965064 -2.386513      2.626296 0.12 
1 1 1 -6  10 30 o 13.04022 3.266616  25.72720       11.87490 10.93055      -111.0 25.72720       11.87490 0.000000       0.000000 13.04022 3.266616 ?        ?        ?              ?        0.01 
1 1 1 -6  10 31 o 35.08187 1.639843  174.9403       16.02848 8.549309      -144.1 192.4714       19.09571 133.1338       29.48849 36.70856 1.868047 29.59540 3.643088 7.113165       4.094105 0.02 
1 1 1 -6  10 32 o 22.52928 2.004691  73.51582       12.48680 15.59297      121.1  87.89606       14.67965 35.87786       23.74901 24.58168 2.159358 14.72942 4.917738 9.852262       5.370938 0.03 
1 1 1 -6  10 33 o 13.10669 2.438942  26.03418       8.602514 18.88223      -153.1 18.40015       14.87012 29.87426       10.54649 10.99663 3.883335 13.90271 2.811902 -2.906075      4.794485 0.02 
1 1 1 -6  10 34 o 17.60148 2.407034  46.85407       11.52725 5.266685      50.4   65.62138       14.27310 11.65342       19.54756 20.81083 2.505131 10.19989 4.216198 10.61094       4.904285 0.01 
1 1 1 -6  10 35 o 7.401301 3.127804  3.413352       11.11971 22.15841      -7.4   17.69971       17.73330 -5.843850      14.27475 10.72374 4.153185 6.978158 3.205592 3.745578       5.246405 0.01 
1 1 1 -6  10 36 o 7.980818 3.600919  -1.321158      17.01970 8.926868      166.8  -2.234372      21.94923 0.5589750E-01  26.95311 8.751807 4.003390 9.628809 4.416423 -0.8770018     5.960866 0.01 
1 1 1 -6  11 1  o 471.1005 5.686286  31032.43       748.4332 193.5780      -65.2  30644.49       904.7648 31873.23       1331.996 468.0410 6.918962 476.9722 9.995374 -8.931183      12.15646 0.74 
1 1 1 -6  11 2  o 558.5427 5.194293  43615.28       810.5759 48.88796      96.9   43756.72       1286.240 43522.11       1043.964 559.1119 8.234033 557.7989 6.698797 1.312988       10.61476 0.33 
1 1 1 -6  11 3  o 677.5318 6.276732  64202.29       1188.158 109.0556      -68.4  63048.98       1841.646 65024.60       1555.085 670.8477 9.825876 681.5799 8.166325 -10.73224      12.77641 0.68 
1 1 1 -6  11 4  o 155.3453 3.726456  3372.565       161.7354 150.6148      151.6  3372.565       161.7354 0.000000       0.000000 155.3453 3.726456 ?        ?        ?              ?        0.29 
1 1 1 -6  11 5  f 164.5112 1.737660  3781.049       79.86768 65.92137      128.9  3999.486       133.3395 3658.829       99.73935 169.1834 2.820915 161.8258 2.206012 7.357666       3.581069 0.14 
1 1 1 -6  11 6  o 316.8006 3.909543  14027.07       346.0371 113.9911      12.8   0.000000       0.000000 14027.07       346.0371 ?        ?        316.8006 3.909543 ?              ?        0.45 
1 1 1 -6  11 7  o 121.3329 2.205348  2056.883       74.75950 81.24117      -163.4 0.000000       0.000000 2056.883       74.75950 ?        ?        121.3329 2.205348 ?              ?        0.14 
1 1 1 -6  11 8  o 265.7628 3.335070  9870.608       247.6338 104.0431      -94.3  0.000000       0.000000 9870.608       247.6338 ?        ?        265.7628 3.335070 ?              ?        0.37 
1 1 1 -6  11 9  f 257.1520 2.804165  9240.477       201.4671 119.2090      75.3   9784.871       301.0600 8798.973       271.1211 264.5733 4.072829 250.8987 3.867712 13.67465       5.616684 0.42 
1 1 1 -6  11 10 o 318.7040 3.050060  14194.92       271.5857 68.87455      165.6  14953.00       451.4605 13765.00       339.9839 326.9953 4.941597 313.8012 3.877867 13.19409       6.281499 0.35 
1 1 1 -6  11 11 o 253.7213 2.764813  8996.297       195.9898 169.9219      -67.3  8843.930       222.5939 9521.864       413.4108 251.5482 3.167242 260.8644 5.672260 -9.316177      6.496611 0.60 
1 1 1 -6  11 12 o 178.8902 1.858817  4471.450       92.90396 109.8159      100.7  4497.568       119.4007 4431.377       147.8989 179.3994 2.382182 178.0568 2.973006 1.342667       3.809666 0.34 
1 1 1 -6  11 13 o 234.1685 2.320879  7663.599       151.8420 28.61398      136.6  7893.384       200.1958 7352.365       232.9899 237.6166 3.015555 229.2894 3.636991 8.327194       4.724540 0.14 
1 1 1 -6  11 14 o 201.0486 2.047036  5649.192       114.9840 69.77409      -34.3  5568.530       145.0838 5785.430       188.5520 199.5793 2.601911 203.3810 3.318257 -3.801605      4.216725 0.33 
1 1 1 -6  11 15 o 57.68600 1.673337  465.4472       26.94048 32.80641      63.3   465.4472       26.94048 0.000000       0.000000 57.68600 1.673337 ?        ?        ?              ?        0.05 
1 1 1 -6  11 16 o 174.4164 2.410943  4254.724       117.4857 48.71057      -173.4 4077.252       191.7465 4361.396       148.6587 170.5593 4.023844 176.5303 3.014117 -5.971008      5.027546 0.27 
1 1 1 -6  11 17 o 141.3352 1.597814  2792.351       63.09389 45.68399      164.3  2818.047       80.05331 2750.217       102.5108 141.9559 2.018436 140.1865 2.617295 1.769424       3.305196 0.23 
1 1 1 -6  11 18 o 134.6443 1.751787  2534.838       65.89916 31.36672      -28.4  2517.560       89.14103 2555.660       97.85879 134.1333 2.378647 135.1234 2.592141 -0.9900055     3.518118 0.15 
1 1 1 -6  11 19 o 141.4985 1.617706  2799.419       63.95316 36.67213      4.3    2835.190       80.74705 2739.215       104.7559 142.3635 2.030099 139.8608 2.680845 2.502640       3.362771 0.19 
1 1 1 -6  11 20 o 96.24068 1.345871  1294.784       36.18870 36.12826      28.8   1261.463       43.28884 1372.115       65.94674 94.97891 1.631315 99.00017 2.384221 -4.021255      2.888893 0.13 
1 1 1 -6  11 21 f 105.3408 1.410519  1551.490       41.51323 17.28951      135.7  1561.100       50.69578 1531.930       72.32529 105.6446 1.717568 104.5809 2.475296 1.063683       3.012827 0.06 
1 1 1 -6  11 22 o 91.61082 1.389282  1173.539       35.55888 39.62177      82.3   1112.820       40.48189 1378.627       74.39957 89.19344 1.624490 99.12515 2.688915 -9.931709      3.141533 0.13 
1 1 1 -6  11 23 o 25.69554 1.376037  92.60584       9.842645 44.95896      -119.8 80.37981       13.54715 106.2753       14.32456 23.86938 2.051278 27.48883 1.876403 -3.619453      2.780041 0.04 
1 1 1 -6  11 24 o 35.66148 1.259631  178.0833       12.53058 61.91843      79.1   172.9174       17.14568 184.0057       18.35822 35.09968 1.753957 36.20387 1.820795 -1.104187      2.528173 0.08 
1 1 1 -6  11 25 o 143.9177 2.129943  2905.953       85.64325 18.75424      -5.6   2711.802       137.7665 3028.243       109.3377 138.4457 3.564632 146.7350 2.667015 -8.289276      4.451918 0.11 
1 1 1 -6  11 26 o 35.86485 1.314125  180.3414       13.14564 10.84348      171.1  160.7010       17.74880 204.2072       19.56510 33.78501 1.887838 38.10345 1.843305 -4.318439      2.638505 0.02 
1 1 1 -6  11 27 o 28.47740 1.398860  113.9749       11.09570 25.35899      131.8  101.0358       15.62840 127.1258       15.75574 26.70048 2.112198 30.00796 1.888863 -3.307474      2.833581 0.04 
1 1 1 -6  11 28 o 48.75254 1.483439  334.1426       20.18237 5.281731      157.6  353.5950       32.01028 321.3076       26.00177 49.93361 2.300671 47.69459 1.955442 2.239017       3.019411 0.02 
1 1 1 -6  11 29 o 16.63208 2.751728  40.57924       12.34009 24.92322      -24.8  40.72993       12.91417 38.99648       41.85352 16.62716 2.884483 16.99952 6.430576 -0.3723602     7.047875 0.03 
1 1 1 -6  11 30 o 23.36755 1.520630  77.40461       9.873756 32.49822      117.6  68.53564       14.80232 84.51414       13.25299 21.71479 2.484527 24.30577 1.968444 -2.590973      3.169802 0.06 
1 1 1 -6  11 31 o 22.49634 1.560088  72.10412       9.744802 5.904133      -150.3 65.82894       13.90198 78.16592       13.66357 21.21317 2.387016 23.23809 2.128123 -2.024912      3.197930 0.01 
1 1 1 -6  11 32 f 25.46530 2.250619  94.90974       15.84793 26.83190      -88.9  126.0606       20.89942 52.76239       24.30996 29.16692 2.591633 17.53162 4.815926 11.63530       5.468976 0.06 
1 1 1 -6  11 33 o 10.55622 2.613452  17.27326       7.666493 31.92984      40.6   11.08870       11.75420 21.85213       10.11387 9.114597 3.416481 11.73748 3.054994 -2.622880      4.583158 0.03 
1 1 1 -6  11 34 o 24.13991 3.066453  91.84429       20.21547 20.54743      -131.0 91.84429       20.21547 0.000000       0.000000 24.13991 3.066453 ?        ?        ?              ?        0.05 
1 1 1 -6  11 35 o 8.048610 3.247038  7.114959       11.25322 1.609162      -174.9 15.59118       16.98230 0.4794336      15.02564 10.25131 4.036829 7.825173 3.466816 2.426139       5.321165 0.00 
1 1 1 -6  12 1  o 309.9377 4.699175  13428.61       406.9180 152.0514      122.6  13428.61       406.9180 0.000000       0.000000 309.9377 4.699175 ?        ?        ?              ?        0.53 
1 1 1 -6  12 2  o 285.4393 2.758469  11384.48       219.9848 187.5773      -93.7  11721.64       357.9824 11179.90       278.8477 289.5804 4.424678 282.8413 3.528688 6.739075       5.659454 0.59 
1 1 1 -6  12 3  o 471.0339 4.409315  31013.96       580.2753 97.87298      56.0   30220.31       892.4449 31595.24       763.7656 464.7599 6.872930 475.3232 5.751224 -10.56326      8.961793 0.53 
1 1 1 -6  12 4  o 303.8861 3.261917  12904.92       276.9457 55.42196      28.7   11876.55       509.4575 13336.28       329.9571 291.3895 6.257822 308.9030 3.823178 -17.51349      7.333282 0.23 
1 1 1 -6  12 5  o 180.4758 2.094058  4550.762       105.5890 142.7376      -49.8  4408.994       146.1689 4705.472       152.6956 177.6294 2.945298 183.5039 2.978313 -5.874481      4.188691 0.34 
1 1 1 -6  12 6  o 374.9700 3.236545  19648.83       339.0697 138.1257      -163.3 20051.96       490.0962 19278.72       469.5944 378.7226 4.631794 371.3552 4.526084 7.367462       6.476029 0.59 
1 1 1 -6  12 7  o 296.0041 3.703183  12246.22       306.2553 143.1497      -34.1  15380.88       661.6406 11391.49       345.4949 331.4975 7.143829 285.4600 4.331972 46.03754       8.354656 0.54 
1 1 1 -6  12 8  o 482.7827 4.511138  32587.15       608.4832 98.68855      148.3  32599.11       962.5500 32579.19       785.3018 482.5687 7.139263 482.5895 5.824355 -0.2084351E-01 9.213696 0.59 
1 1 1 -6  12 9  o 275.6031 3.453746  10616.58       265.9410 110.0563      8.6    0.000000       0.000000 10616.58       265.9410 ?        ?        275.6031 3.453746 ?              ?        0.46 
1 1 1 -6  12 10 o 430.0649 4.044029  25859.46       485.9136 210.8992      170.7  25232.51       747.4980 26318.27       639.4539 424.5610 6.301721 433.7334 5.276860 -9.172394      8.219302 0.83 
1 1 1 -6  12 11 o 202.7703 2.060739  5745.215       116.7450 46.99760      -137.5 6238.068       160.8656 5196.791       169.6924 211.2675 2.725334 192.8151 3.150001 18.45239       4.165328 0.18 
1 1 1 -6  12 12 o 183.7666 1.892446  4718.910       97.16300 109.2053      -8.8   4828.825       127.2199 4565.049       150.5182 185.8760 2.449745 180.7065 2.981290 5.169479       3.858671 0.40 
1 1 1 -6  12 13 o 185.3552 2.133473  4801.788       110.4848 38.16789      157.1  4762.697       125.6850 4934.716       231.7661 184.5854 2.437111 187.7521 4.418290 -3.166779      5.045869 0.17 
1 1 1 -6  12 14 o 216.9473 2.184521  6579.381       132.4102 70.56605      -34.4  6971.096       178.4626 6099.673       197.4927 223.2577 2.861078 208.7891 3.385575 14.46861       4.432594 0.39 
1 1 1 -6  12 15 f 104.6950 1.788474  1532.132       52.31418 144.9848      131.3  1433.818       82.12157 1599.277       67.86678 101.1882 2.907817 106.9446 2.271368 -5.756378      3.689785 0.40 
1 1 1 -6  12 16 o 327.0739 3.141999  14980.54       287.1195 29.57890      -165.1 14505.31       356.6137 15856.27       484.0983 321.6119 3.968762 335.8077 5.159790 -14.19577      6.509571 0.33 
1 1 1 -6  12 17 o 108.5109 1.384408  1645.758       41.97089 68.96437      28.1   1710.333       53.09695 1538.214       68.52203 110.6028 1.718274 104.8522 2.339062 5.750626       2.902358 0.27 
1 1 1 -6  12 18 o 37.60942 1.204211  197.8890       12.63717 43.05823      143.2  182.6914       14.05737 261.9071       28.85154 36.12511 1.395409 43.19312 2.400241 -7.068008      2.776387 0.06 
1 1 1 -6  12 19 o 28.16145 1.646980  111.2745       12.90192 83.13900      -68.4  104.5046       14.08990 146.4182       32.10275 27.27101 1.860392 32.09456 3.644602 -4.823549      4.091965 0.09 
1 1 1 -6  12 20 o 92.13618 1.323041  1186.734       34.05763 53.02067      -81.6  1133.667       40.13232 1323.313       64.38345 90.03791 1.595358 97.21657 2.370408 -7.178658      2.857271 0.18 
1 1 1 -6  12 21 o 84.55794 1.309601  999.6367       30.93886 16.65678      81.7   985.0672       36.56015 1036.392       58.06916 83.92525 1.559210 85.98052 2.419729 -2.055267      2.878580 0.05 
1 1 1 -6  12 22 o 30.66931 1.227234  131.7183       10.49457 43.65327      -51.7  119.9027       13.74594 148.2294       16.24931 29.22517 1.690691 32.49584 1.796761 -3.270672      2.467141 0.05 
1 1 1 -6  12 23 o 149.1047 2.132297  3115.299       88.82797 65.90924      59.7   3115.299       88.82797 0.000000       0.000000 149.1047 2.132297 ?        ?        ?              ?        0.34 
1 1 1 -6  12 24 o 48.38632 1.981880  328.6737       26.73564 29.11265      -147.5 339.5482       34.01330 311.0919       43.24881 49.11318 2.486885 46.86056 3.324954 2.252621       4.152098 0.06 
1 1 1 -6  12 25 o 58.16942 1.175008  473.4020       19.09618 25.28404      -138.3 454.3226       25.13349 499.4576       29.37112 56.92831 1.581739 59.66625 1.763835 -2.737938      2.369180 0.07 
1 1 1 -6  12 26 o 70.26392 1.210672  691.2564       23.76675 28.89068      -58.6  662.2134       31.20417 731.3824       36.67793 68.70903 1.625504 72.14790 1.821032 -3.438866      2.440988 0.11 
1 1 1 -6  12 27 o 48.57529 1.242246  330.9140       16.84525 31.26011      -27.7  284.8334       21.44342 405.1848       27.22348 44.98353 1.709309 53.63765 1.819249 -8.654114      2.496278 0.09 
1 1 1 -6  12 28 o 27.26307 1.826509  105.2561       13.83230 28.12393      128.2  98.63242       14.96597 144.0747       36.23045 26.34053 2.049743 31.08042 4.286309 -4.739893      4.751198 0.05 
1 1 1 -6  12 29 o 29.01936 1.580850  119.1037       12.76868 8.542549      -11.6  129.3214       24.65975 115.3606       14.92531 29.78199 3.004670 28.48419 1.886086 1.297800       3.547585 0.02 
1 1 1 -6  12 30 o 34.57619 1.604481  169.6029       15.45741 8.331629      -55.2  185.4727       17.90933 123.2554       30.60600 36.09761 1.781285 28.35249 3.972568 7.745115       4.353651 0.02 
1 1 1 -6  12 31 o 20.83294 1.691494  62.19089       9.760736 19.72285      159.8  45.31766       16.59816 71.11046       12.06792 17.00908 3.604878 22.19138 1.966769 -5.182304      4.106498 0.04 
1 1 1 -6  12 32 o 28.44568 1.967434  117.4054       15.53973 12.24823      -32.6  117.4054       15.53973 0.000000       0.000000 28.44568 1.967434 ?        ?        ?              ?        0.03 
1 1 1 -6  12 33 o 6.781311 2.684326  4.515033       7.544506 18.71791      79.2   3.881176       11.38969 5.010585       10.07073 7.642354 3.193529 7.531127 3.059556 0.1112266      4.422613 0.01 
1 1 1 -6  12 34 o 11.47073 4.113601  22.06409       16.74618 5.915474      -82.3  22.06409       16.74618 0.000000       0.000000 11.47073 4.113601 ?        ?        ?              ?        0.01 
1 1 1 -6  12 35 o 12.42598 3.532506  26.61548       12.84182 14.09545      -143.8 0.4071594      17.48731 57.29160       18.91924 8.252907 3.692746 18.09162 3.860632 -9.838715      5.342363 0.02 
1 1 1 -6  13 1  o 146.0502 1.602762  2980.056       65.40064 82.02090      9.0    3073.490       106.3643 2923.257       82.92991 148.3115 2.566908 144.6475 2.052058 3.664078       3.286329 0.17 
1 1 1 -6  13 2  o 483.0953 5.833253  32641.64       787.3257 189.6668      -133.9 32643.90       963.8994 32637.12       1364.748 482.9660 7.143388 482.4749 10.12434 0.4911194      12.39073 0.79 
1 1 1 -6  13 3  o 31.78704 2.880373  142.3505       25.30316 60.13286      131.5  142.3505       25.30316 0.000000       0.000000 31.78704 2.880373 ?        ?        ?              ?        0.03 
1 1 1 -6  13 4  o 167.4000 2.271903  3915.394       106.2567 124.4876      -35.5  0.000000       0.000000 3915.394       106.2567 ?        ?        167.4000 2.271903 ?              ?        0.30 
1 1 1 -6  13 5  o 76.74756 1.171086  822.8735       25.11101 131.9519      61.8   902.9028       43.88718 783.9212       30.61819 80.38925 1.954019 74.90793 1.462988 5.481323       2.441009 0.15 
1 1 1 -6  13 6  o 203.3985 3.243327  5781.813       184.3102 126.2925      -31.7  0.000000       0.000000 5781.813       184.3102 ?        ?        203.3985 3.243327 ?              ?        0.37 
1 1 1 -6  13 7  o 182.0230 1.875949  4629.146       95.40214 154.8730      159.2  4660.134       151.6783 4608.863       122.7157 182.6097 2.972958 181.6144 2.418460 0.9953156      3.832418 0.44 
1 1 1 -6  13 8  o 192.1044 1.957308  5156.282       105.0527 102.0260      73.3   5189.890       167.0835 5134.310       135.0965 192.7023 3.103387 191.6829 2.522610 1.019379       3.999321 0.33 
1 1 1 -6  13 9  o 170.0277 2.314621  4039.706       109.9538 66.27824      14.6   4314.058       200.4314 3921.595       131.5089 175.6512 4.084169 167.5119 2.809952 8.139343       4.957446 0.20 
1 1 1 -6  13 10 o 268.2659 2.610085  10057.96       195.6279 55.81193      163.8  10676.05       327.1516 9713.936       244.0724 276.2826 4.238231 263.6011 3.314062 12.68149       5.380113 0.28 
1 1 1 -6  13 11 o 213.8419 1.958699  6390.093       117.0231 68.12286      152.1  6807.835       174.7215 6050.245       157.5921 220.6821 2.833795 208.0470 2.711204 12.63507       3.921865 0.31 
1 1 1 -6  13 12 o 190.0172 1.779756  5045.628       94.48528 164.5696      -18.0  5193.669       136.0278 4907.614       131.3402 192.7511 2.525921 187.3687 2.508938 5.382446       3.560204 0.60 
1 1 1 -6  13 13 o 153.8835 1.667428  3309.285       71.68856 149.2178      56.7   3311.032       91.17118 3306.456       116.0317 153.9056 2.120275 153.7691 2.700828 0.1365509      3.433663 0.53 
1 1 1 -6  13 14 o 229.0797 5.098950  7365.790       326.3459 88.34396      -168.5 7365.790       326.3459 0.000000       0.000000 229.0797 5.098950 ?        ?        ?              ?        0.51 
1 1 1 -6  13 15 o 197.1244 2.578016  5436.808       141.9832 24.45127      -99.9  5436.808       141.9832 0.000000       0.000000 197.1244 2.578016 ?        ?        ?              ?        0.17 
1 1 1 -6  13 16 o 55.09798 1.341427  424.2993       20.64969 92.30523      -116.1 473.7987       26.13749 342.0936       33.68330 58.19461 1.609116 49.38391 2.448924 8.810696       2.930270 0.19 
1 1 1 -6  13 17 o 128.5418 1.515480  2309.835       54.42588 68.47634      25.8   2345.681       68.59743 2248.930       89.41510 129.5092 1.895817 126.7552 2.524842 2.753983       3.157365 0.32 
1 1 1 -6  13 18 o 76.53605 1.226649  818.7365       26.22993 20.63441      -133.8 773.1582       30.61985 944.3876       50.84020 74.36642 1.473721 82.12012 2.217914 -7.753693      2.662893 0.06 
1 1 1 -6  13 19 o 111.5306 1.419657  1739.060       44.23726 64.24891      -139.2 1630.869       52.11882 2017.850       83.66371 107.9849 1.727510 120.0385 2.494628 -12.05355      3.034380 0.26 
1 1 1 -6  13 20 o 55.44945 1.422687  430.1852       22.02210 47.34806      2.5    420.2729       26.47968 452.4201       39.65912 54.78561 1.732134 56.77395 2.506426 -1.988342      3.046713 0.10 
1 1 1 -6  13 21 o 76.13423 1.295678  810.4380       27.56055 78.60512      -171.2 821.5978       32.48198 781.7514       52.07807 76.64424 1.516883 74.64454 2.500689 1.999702       2.924787 0.22 
1 1 1 -6  13 22 o 155.1848 1.753354  3370.654       76.02027 40.64835      27.6   3324.229       93.34137 3462.111       131.0112 154.0339 2.168937 156.9894 2.986945 -2.955490      3.691359 0.23 
1 1 1 -6  13 23 o 66.57487 1.876462  621.2609       34.86802 20.50591      -104.5 613.9750       47.23725 629.9832       51.68388 66.08611 2.563232 66.90805 2.770810 -0.8219452     3.774592 0.05 
1 1 1 -6  13 24 o 53.28444 1.322014  397.2849       19.68100 39.37356      -67.2  383.3860       29.46681 408.4787       26.44417 52.24743 2.022453 53.96741 1.756168 -1.719986      2.678515 0.09 
1 1 1 -6  13 25 o 78.29817 1.601748  859.2755       35.03941 15.79733      105.5  859.2755       35.03941 0.000000       0.000000 78.29817 1.601748 ?        ?        ?              ?        0.06 
1 1 1 -6  13 26 o 60.31529 1.156548  509.4451       19.48956 27.67369      5.1    501.0705       25.76978 520.6365       29.79004 59.74055 1.545238 60.85286 1.754012 -1.112309      2.337589 0.10 
1 1 1 -6  13 27 o 43.84052 1.446928  270.1378       17.69857 4.865007      153.3  277.0498       19.57990 239.2666       41.37963 44.37221 1.581919 40.57362 3.690677 3.798584       4.015416 0.01 
1 1 1 -6  13 28 o 45.63935 1.199895  292.5068       15.28681 15.70909      106.4  262.4767       20.22473 332.5268       23.34762 43.12144 1.681947 48.53069 1.724671 -5.409256      2.409032 0.05 
1 1 1 -6  13 29 o 28.48255 1.354120  114.4808       10.74487 24.96814      -103.1 105.5482       15.25033 123.2861       15.14135 27.17619 2.023050 29.43422 1.850567 -2.258024      2.741775 0.05 
1 1 1 -6  13 30 o 15.78742 2.255463  36.52633       9.666070 26.97654      16.6   0.000000       0.000000 36.52633       9.666070 ?        ?        15.78742 2.255463 ?              ?        0.04 
1 1 1 -6  13 31 o 20.01784 1.593708  57.39795       8.839728 18.67465      127.1  42.59215       12.76149 71.05479       12.25633 16.77111 2.823717 22.13519 2.003503 -5.364084      3.462283 0.03 
1 1 1 -6  13 32 o 18.62516 1.674576  50.15052       8.621031 12.15700      -163.9 44.04302       12.56959 55.57553       11.84648 16.97485 2.743923 19.37284 2.229285 -2.397995      3.535368 0.02 
1 1 1 -6  13 33 o 15.19493 2.842189  36.18651       11.62253 26.00887      -35.5  5.357079       16.69794 65.15965       16.18743 8.910738 3.801788 20.44465 2.916497 -11.53391      4.791612 0.04 
1 1 1 -6  13 34 o 7.877367 3.109818  7.243070       10.10094 24.31154      154.8  22.08343       16.01831 -2.553590      13.01468 11.39297 4.029817 7.014568 3.158332 4.378397       5.120008 0.02 
1 1 1 -6  13 35 o 5.718065 2.694444  -9.029987      11.14763 8.381580      -25.7  -2.847403      16.21493 -14.57116      15.35081 7.632633 3.471969 6.388546 3.053508 1.244087       4.623686 0.00 
1 1 1 -6  14 1  o 252.6742 2.480128  8921.002       175.0838 161.0166      131.8  8608.152       267.3565 9155.911       231.6714 248.1593 3.856111 255.9563 3.239634 -7.796982      5.036349 0.55 
1 1 1 -6  14 2  o 159.7304 2.206561  3564.874       98.47237 102.1971      -127.4 3034.545       149.5723 3970.593       130.8249 147.3455 3.633317 168.5650 2.777873 -21.21948      4.573573 0.26 
1 1 1 -6  14 3  o 145.5538 1.803765  2959.975       73.35242 49.95745      119.1  2777.881       99.16267 3180.017       109.0066 140.9964 2.517268 150.8560 2.586304 -9.859634      3.609101 0.12 
1 1 1 -6  14 4  o 359.7755 4.411495  18097.39       443.4332 43.47503      96.1   17950.60       538.7042 18405.88       780.9299 358.2385 5.382293 362.5102 7.710473 -4.271698      9.403216 0.26 
1 1 1 -6  14 5  o 248.2504 2.730444  8612.131       189.3800 67.49007      116.0  9388.184       414.4717 8407.359       212.9041 259.0426 5.726811 245.2689 3.106925 13.77373       6.515317 0.28 
1 1 1 -6  14 6  o 177.1710 1.857162  4385.718       91.92916 289.9809      59.9   4201.929       141.8363 4518.851       120.7172 173.3969 2.927759 179.8296 2.402686 -6.432709      3.787436 0.67 
1 1 1 -6  14 7  o 194.8671 1.983770  5305.803       108.0042 132.8229      -157.0 5428.202       174.2516 5229.446       137.6295 197.0692 3.164807 193.4463 2.546480 3.622879       4.062088 0.44 
1 1 1 -6  14 8  o 264.0812 2.877875  9747.213       212.3344 213.9449      -179.3 9565.771       293.9230 9945.265       307.0813 261.5473 4.022281 266.6782 4.121498 -5.130859      5.758949 0.72 
1 1 1 -6  14 9  o 230.8198 2.288408  7445.544       147.5765 167.0113      7.5    7917.078       246.6730 7182.688       184.1722 237.9409 3.710580 226.6815 2.908019 11.25935       4.714337 0.62 
1 1 1 -6  14 10 o 102.2908 1.450032  1461.967       41.44048 117.2855      38.2   1562.533       85.60290 1431.186       47.35991 105.6801 2.901989 101.2049 1.674937 4.475151       3.350665 0.27 
1 1 1 -6  14 11 o 315.5507 3.025338  13924.19       266.7190 64.80193      -105.8 14310.54       432.7057 13687.44       338.7189 319.6391 4.845313 312.7525 3.876393 6.886597       6.205117 0.47 
1 1 1 -6  14 12 o 105.6235 1.486831  1558.977       43.87659 37.19093      -158.9 1426.941       56.42639 1760.910       69.78143 101.0387 1.998866 112.2337 2.225387 -11.19505      2.991290 0.11 
1 1 1 -6  14 13 o 86.06533 1.630282  1035.260       39.20141 67.70413      -171.4 1123.488       66.72897 988.7634       48.44199 89.58138 2.669135 84.09809 2.061698 5.483284       3.372667 0.17 
1 1 1 -6  14 14 o 275.9246 2.690907  10653.59       207.4436 72.28968      171.4  11042.05       275.8614 10148.04       314.6992 280.7423 3.516999 268.9755 4.187667 11.76675       5.468623 0.58 
1 1 1 -6  14 15 o 123.0681 1.823991  2117.750       62.71608 116.3865      20.6   2117.750       62.71608 0.000000       0.000000 123.0681 1.823991 ?        ?        ?              ?        0.48 
1 1 1 -6  14 16 o 95.16167 1.582979  1266.019       42.08699 44.35826      48.4   1266.019       42.08699 0.000000       0.000000 95.16167 1.582979 ?        ?        ?              ?        0.16 
1 1 1 -6  14 17 o 56.31050 1.165602  443.1646       18.33793 18.03727      170.1  445.7415       21.28211 435.7360       36.13477 56.46944 1.348933 55.74910 2.325042 0.7203369      2.688018 0.04 
1 1 1 -6  14 18 o 228.6034 2.299732  7315.380       146.8827 67.16681      16.5   7334.646       187.6014 7284.862       236.1141 228.7569 2.935291 227.7523 3.710635 1.004547       4.731252 0.53 
1 1 1 -6  14 19 o 88.34792 1.300461  1091.169       32.09996 6.044292      24.8   1000.204       36.84252 1377.840       65.40395 84.57169 1.559242 99.19386 2.359981 -14.62217      2.828559 0.02 
1 1 1 -6  14 20 o 84.68618 1.424436  1002.869       33.70282 71.96868      -159.4 965.9767       35.89593 1277.412       97.92201 83.10645 1.545965 95.23415 3.687212 -12.12770      3.998192 0.23 
1 1 1 -6  14 21 o 12.63609 2.897852  23.30773       10.01220 35.64561      92.1   17.52775       10.67563 65.52353       28.85147 11.07271 3.243347 21.09100 4.977001 -10.01829      5.940525 0.02 
1 1 1 -6  14 22 o 44.67540 1.949208  280.0880       24.27118 18.71263      -154.2 269.2705       30.60089 298.4355       39.85270 43.73558 2.514915 45.95958 3.122172 -2.223995      4.009084 0.03 
1 1 1 -6  14 23 o 40.77140 1.397697  232.8773       15.89779 46.01894      -67.5  229.3071       17.29659 252.3105       40.35401 40.44553 1.533439 42.14598 3.457411 -1.700451      3.782212 0.08 
1 1 1 -6  14 24 o 24.62553 1.674473  85.36790       11.45205 17.24051      101.0  87.24931       12.07858 68.63077       36.02582 24.88817 1.748168 21.40623 5.855600 3.481941       6.110985 0.02 
1 1 1 -6  14 25 o 30.99037 1.520815  134.9686       13.12761 21.65813      58.9   133.8897       14.03586 142.5051       37.09629 30.85171 1.634183 31.20126 4.375568 -0.3495426     4.670776 0.04 
1 1 1 -6  14 26 o 13.88332 2.515302  28.09644       9.397366 20.44878      -153.9 28.09644       9.397366 0.000000       0.000000 13.88332 2.515302 ?        ?        ?              ?        0.02 
1 1 1 -6  14 27 f 30.63390 1.246954  131.8716       10.65013 15.86663      -118.5 113.5290       14.20316 155.4323       16.09712 28.32511 1.804122 33.17324 1.742913 -4.848139      2.508505 0.03 
1 1 1 -6  14 28 o 17.78713 1.473337  44.84817       7.256189 14.43442      9.2    43.23466       10.79897 46.17630       9.797562 17.28390 2.292800 17.94606 1.987327 -0.6621571     3.034205 0.02 
1 1 1 -6  14 29 o 6.877336 2.299991  6.437512       5.194450 5.465888      -20.3  4.541314       12.83166 6.809155       5.680729 8.369238 3.433183 7.104890 2.405397 1.264348       4.191978 0.00 
1 1 1 -6  14 30 o 34.34443 1.540399  167.7175       14.74327 11.26672      134.5  183.7680       17.00046 119.0266       29.61016 35.88535 1.700474 27.58883 3.954381 8.296524       4.304502 0.04 
1 1 1 -6  14 31 o 10.99928 3.710454  18.49094       13.51683 12.76584      27.2   25.63335       17.21257 7.000437       21.83196 12.63076 4.185790 10.24256 4.357814 2.388197       6.042465 0.01 
1 1 1 -6  14 32 o 9.980597 3.190246  15.53686       10.04615 9.214589      -155.4 22.36165       11.47089 -6.931489      20.81314 11.76059 3.337053 8.460434 3.880674 3.300159       5.118159 0.01 
1 1 1 -6  14 33 o 23.96746 2.883946  89.77837       18.92410 13.84523      37.6   89.77837       18.92410 0.000000       0.000000 23.96746 2.883946 ?        ?        ?              ?        0.04 
1 1 1 -6  14 34 o 15.90869 2.933727  40.74313       12.55933 16.01708      -106.1 7.434609       17.04726 80.28463       18.57392 9.028069 3.846269 22.33184 3.057091 -13.30377      4.913206 0.03 
1 1 1 -6  15 1  o 263.1916 4.066406  9685.000       299.0154 107.8248      163.9  9685.000       299.0154 0.000000       0.000000 263.1916 4.066406 ?        ?        ?              ?        0.44 
1 1 1 -6  15 2  o 172.7210 1.816492  4168.177       87.65760 29.86703      -42.6  4192.326       139.9988 4152.605       112.4222 173.1977 2.893154 172.3884 2.334174 0.8092804      3.717352 0.09 
1 1 1 -6  15 3  o 169.9924 1.796688  4037.523       85.33224 112.1119      79.2   4051.409       136.3306 4028.578       109.4163 170.2619 2.865927 169.7946 2.306468 0.4673157      3.678767 0.32 
1 1 1 -6  15 4  o 304.4878 2.930360  12957.71       249.2882 84.39590      -115.4 13687.67       417.6205 12553.63       310.7180 312.8228 4.778291 299.6593 3.711315 13.16348       6.050283 0.42 
1 1 1 -6  15 5  o 64.31503 2.613989  579.0271       46.87283 98.59977      -71.8  0.000000       0.000000 579.0271       46.87283 ?        ?        64.31503 2.613989 ?              ?        0.12 
1 1 1 -6  15 6  o 53.01250 1.408818  392.9166       20.84774 28.89231      -174.5 0.000000       0.000000 392.9166       20.84774 ?        ?        53.01250 1.408818 ?              ?        0.03 
1 1 1 -6  15 7  o 302.4572 4.604702  12799.59       389.1136 37.07531      91.0   0.000000       0.000000 12799.59       389.1136 ?        ?        302.4572 4.604702 ?              ?        0.23 
1 1 1 -6  15 8  o 83.91139 1.862468  983.9063       43.66370 47.98853      58.8   983.9063       43.66370 0.000000       0.000000 83.91139 1.862468 ?        ?        ?              ?        0.09 
1 1 1 -6  15 9  o 202.3640 2.050031  5723.169       115.9056 40.21978      -53.9  5853.148       186.9597 5642.028       147.7179 204.5801 3.270949 200.8960 2.631790 3.684143       4.198265 0.20 
1 1 1 -6  15 10 o 233.4311 2.311424  7617.075       150.7472 58.24046      -115.8 8029.607       249.9678 7381.288       188.9795 239.5403 3.735035 229.7421 2.944173 9.798172       4.755906 0.35 
1 1 1 -6  15 11 o 70.91444 1.428270  702.7270       28.29802 44.25327      41.9   787.3776       51.61969 666.3573       33.83530 75.00043 2.466789 69.02715 1.755869 5.973282       3.027891 0.09 
1 1 1 -6  15 12 o 25.70391 1.328119  92.57265       9.505432 102.5787      -92.9  95.54650       11.01822 83.91841       18.79605 26.10296 1.517355 24.32950 2.817176 1.773462       3.199820 0.08 
1 1 1 -6  15 13 f 165.0882 1.757700  3810.068       81.07216 35.94565      -20.5  3794.238       102.9260 3835.944       131.5909 164.7074 2.236667 165.5492 2.845037 -0.8418579     3.618966 0.21 
1 1 1 -6  15 14 o 105.7605 1.668454  1563.751       49.30020 24.47686      -64.6  1563.751       49.30020 0.000000       0.000000 105.7605 1.668454 ?        ?        ?              ?        0.10 
1 1 1 -6  15 15 o 169.4585 1.805078  4015.540       85.46141 69.94251      43.9   3879.665       105.1956 4279.299       146.5654 166.5192 2.261115 174.7805 3.001426 -8.261292      3.757818 0.42 
1 1 1 -6  15 16 o 62.10330 1.483994  539.1888       25.74884 44.93502      -176.3 532.1183       28.25183 573.8708       62.57132 61.66777 1.641208 63.86147 3.520538 -2.193703      3.884296 0.11 
1 1 1 -6  15 17 o 49.12459 1.239008  337.5271       16.99171 9.591057      14.2   342.8551       18.43607 307.4649       43.79220 49.50627 1.334115 46.69233 3.379791 2.813942       3.633573 0.02 
1 1 1 -6  15 18 o 72.03839 1.435084  725.5877       28.88366 19.48717      -17.3  725.5877       28.88366 0.000000       0.000000 72.03839 1.435084 ?        ?        ?              ?        0.06 
1 1 1 -6  15 19 o 73.51900 1.248046  755.6265       25.63545 39.11130      123.0  730.7230       29.59085 830.5478       51.32516 72.28707 1.465163 76.96365 2.389794 -4.676575      2.803180 0.11 
1 1 1 -6  15 20 o 35.46666 1.342249  176.1486       13.27638 23.80342      177.2  172.5400       14.51594 194.6121       32.83437 35.09136 1.483937 37.08281 3.200458 -1.991447      3.527747 0.03 
1 1 1 -6  15 21 o 69.75455 1.531894  680.7806       29.85465 62.12611      80.6   643.8808       36.62766 753.8207       51.53206 67.77864 1.936202 73.26031 2.521423 -5.481674      3.179065 0.17 
1 1 1 -6  15 22 o 43.98468 1.342553  270.8940       16.47916 45.90543      -109.2 264.8817       18.03381 301.3235       40.57092 43.48180 1.486649 46.15694 3.165219 -2.675137      3.496961 0.08 
1 1 1 -6  15 23 o 138.9908 1.881808  2708.269       73.07558 33.57784      9.6    2781.585       98.46206 2618.364       109.0336 140.6675 2.505326 136.3480 2.862205 4.319519       3.803798 0.21 
1 1 1 -6  15 24 o 29.70896 1.514393  123.9997       12.52857 29.76228      53.3   131.3410       13.38593 72.13474       35.57930 30.57138 1.572478 21.84336 5.751783 8.728016       5.962860 0.04 
1 1 1 -6  15 25 o 20.51055 1.775491  59.54976       10.07425 52.21273      -78.6  61.11497       10.58602 44.52569       32.79751 20.76984 1.843394 17.53751 5.776570 3.232330       6.063568 0.07 
1 1 1 -6  15 26 f 65.13376 1.339271  595.2554       24.37168 34.11551      115.4  584.1850       27.45066 636.4662       52.96342 64.48360 1.523676 66.78098 2.845173 -2.297379      3.227476 0.15 
1 1 1 -6  15 27 o 43.08757 1.531580  261.6210       18.40819 30.50707      -85.4  261.6210       18.40819 0.000000       0.000000 43.08757 1.531580 ?        ?        ?              ?        0.09 
1 1 1 -6  15 28 o 28.73114 2.257202  118.5368       17.97360 18.47371      31.4   119.9495       21.02354 114.6996       34.64806 28.75882 2.646165 27.06785 4.754995 1.690968       5.441707 0.04 
1 1 1 -6  15 29 o 26.92469 1.661025  103.2863       12.43421 21.94498      120.5  110.6192       13.88218 73.53387       27.96289 27.82246 1.795462 21.19698 4.829757 6.625481       5.152692 0.05 
1 1 1 -6  15 30 o 20.80930 1.928497  62.66479       11.08456 26.33333      -51.0  68.11290       12.40435 41.07177       24.69493 21.64363 2.076772 15.56404 5.004522 6.079595       5.418323 0.05 
1 1 1 -6  15 31 o 14.27470 2.666157  31.20392       10.24226 13.69467      58.6   37.03959       11.51622 9.118914       22.40340 15.54065 2.753107 10.46381 4.431668 5.076837       5.217210 0.02 
1 1 1 -6  15 32 o 16.37135 3.674674  44.61413       16.39451 14.42168      169.9  44.61413       16.39451 0.000000       0.000000 16.37135 3.674674 ?        ?        ?              ?        0.02 
1 1 1 -6  15 33 o 14.39333 3.797264  36.01841       15.48825 17.70638      -102.8 36.01841       15.48825 0.000000       0.000000 14.39333 3.797264 ?        ?        ?              ?        0.03 
1 1 1 -6  15 34 o 28.33258 2.909587  128.2377       22.70490 21.17884      76.7   0.000000       0.000000 128.2377       22.70490 ?        ?        28.33258 2.909587 ?              ?        0.07 
1 1 1 -6  16 1  o 163.0408 1.949616  3714.449       88.80885 117.2747      153.1  4040.968       192.2796 3625.906       100.1288 169.9774 4.048845 161.0790 2.224894 8.898407       4.619881 0.37 
1 1 1 -6  16 2  o 299.2158 2.882307  12514.50       240.9548 58.18832      109.5  12453.89       379.9204 12555.29       311.6537 298.3545 4.557737 299.6423 3.722702 -1.287811      5.884851 0.34 
1 1 1 -6  16 3  o 101.7286 1.475280  1445.900       41.93034 143.9649      -154.5 1337.362       58.64700 1559.398       59.97213 97.82710 2.145734 105.6382 2.031972 -7.811081      2.955179 0.29 
1 1 1 -6  16 4  o 205.0786 2.085782  5877.203       119.5089 42.68904      -108.9 6382.438       204.8582 5616.554       147.1414 213.6490 3.431955 200.4593 2.627230 13.18976       4.322112 0.19 
1 1 1 -6  16 5  o 92.05319 1.599704  1184.003       41.14236 55.76299      -3.8   1230.815       74.71983 1163.635       49.28677 93.78976 2.854799 91.25342 1.933171 2.536346       3.447757 0.12 
1 1 1 -6  16 6  o 84.12834 1.538166  988.9225       36.15400 58.17505      -32.8  1031.054       44.85025 910.7455       61.09436 85.89718 1.868853 80.67004 2.714545 5.227135       3.295659 0.12 
1 1 1 -6  16 7  o 320.6607 3.065771  14378.21       274.6606 91.39919      -41.0  14786.03       446.3803 14129.74       348.4265 324.9222 4.917165 317.7769 3.924443 7.145264       6.291246 0.59 
1 1 1 -6  16 8  o 196.3404 1.999838  5387.809       109.7022 119.9137      114.6  5577.165       178.4795 5272.836       139.0747 199.6849 3.199133 194.2038 2.563183 5.481140       4.099312 0.54 
1 1 1 -6  16 9  o 238.6094 2.355803  7959.804       157.0498 104.5796      -124.1 8410.949       260.9850 7703.700       196.6370 245.1203 3.810882 234.6814 2.998996 10.43886       4.849412 0.58 
1 1 1 -6  16 10 o 50.02089 1.209436  349.6176       16.90227 88.24504      -32.3  361.1281       31.83942 345.1009       19.94464 50.77218 2.250135 49.67333 1.438632 1.098854       2.670725 0.13 
1 1 1 -6  16 11 o 217.9487 2.187422  6642.362       133.1980 10.72919      40.4   7032.278       221.2776 6420.794       166.8032 224.0747 3.534548 214.2164 2.787026 9.858322       4.501171 0.08 
1 1 1 -6  16 12 o 153.8029 1.518570  3306.440       65.25446 114.5558      142.0  3294.908       90.87814 3318.715       93.75665 153.4924 2.119150 154.0410 2.178486 -0.5486145     3.039177 0.56 
1 1 1 -6  16 13 o 57.28810 1.560001  459.1287       24.94569 56.49395      17.7   459.1287       24.94569 0.000000       0.000000 57.28810 1.560001 ?        ?        ?              ?        0.13 
1 1 1 -6  16 14 o 117.5820 1.880015  1933.495       61.76083 34.70045      -60.2  1876.873       100.2022 1968.184       78.43012 115.6962 3.102700 118.5938 2.367065 -2.897598      3.902530 0.16 
1 1 1 -6  16 15 o 119.2193 1.439091  1986.953       47.93423 61.34465      -80.8  1970.749       59.48841 2016.950       80.93954 118.7085 1.793658 120.0375 2.413421 -1.328957      3.006960 0.28 
1 1 1 -6  16 16 o 166.7251 2.292370  3890.932       106.7817 26.43743      -20.1  4013.433       132.3866 3662.843       180.6456 169.2461 2.799720 161.4331 4.005197 7.812958       4.886720 0.18 
1 1 1 -6  16 17 o 9.723193 2.390205  13.76612       6.446589 41.46924      158.2  7.989930       6.697474 86.56040       23.77601 7.799590 2.611683 24.57530 3.566922 -16.77571      4.420839 0.02 
1 1 1 -6  16 18 o 29.18538 1.422376  119.3870       11.56328 3.889157      74.1   119.3870       11.56328 0.000000       0.000000 29.18538 1.422376 ?        ?        ?              ?        0.00 
1 1 1 -6  16 19 o 37.36922 1.405051  195.5629       14.64343 11.34503      -172.4 195.5629       14.64343 0.000000       0.000000 37.36922 1.405051 ?        ?        ?              ?        0.02 
1 1 1 -6  16 20 o 12.07118 2.344278  21.12282       7.621165 62.27048      156.0  19.03157       7.909365 48.26015       28.49196 11.42547 2.543192 18.23066 5.286803 -6.805185      5.866695 0.03 
1 1 1 -6  16 21 o 76.76501 1.300748  824.2501       27.89763 41.13522      -20.9  835.4265       32.46624 792.7089       54.54049 77.26720 1.503924 75.09441 2.603502 2.172783       3.006661 0.13 
1 1 1 -6  16 22 o 41.74347 1.695908  244.4751       19.73770 42.42842      -31.9  245.9912       22.86219 240.0377       39.11293 41.84262 1.961093 41.08690 3.438781 0.7557144      3.958673 0.08 
1 1 1 -6  16 23 o 75.47556 1.319761  797.4622       27.82996 30.42677      -167.3 782.9170       31.83450 844.6115       57.31606 74.75778 1.524161 77.38224 2.655021 -2.624458      3.061405 0.11 
1 1 1 -6  16 24 o 40.93123 3.434576  240.2389       38.91515 7.500357      -151.9 0.000000       0.000000 240.2389       38.91515 ?        ?        40.93123 3.434576 ?              ?        0.02 
1 1 1 -6  16 25 o 31.09813 1.545116  136.1468       13.38271 25.38615      -178.6 132.6051       14.42713 157.9856       35.82500 30.66660 1.690389 32.83851 3.986278 -2.171913      4.329876 0.05 
1 1 1 -6  16 26 o 30.45632 1.496715  130.7203       12.69682 3.922019      74.6   129.6667       13.56174 138.1989       36.13166 30.31282 1.607062 30.36763 4.385481 -0.5480576E-01 4.670663 0.01 
1 1 1 -6  16 27 o 13.56559 3.379394  27.83050       12.76042 4.244070      -4.5   27.67184       13.83303 28.73618       33.05020 13.50644 3.600420 14.95362 5.700865 -1.447181      6.742617 0.00 
1 1 1 -6  16 28 o 19.52577 2.064656  54.98205       11.09293 16.18098      74.1   54.98205       11.09293 0.000000       0.000000 19.52577 2.064656 ?        ?        ?              ?        0.03 
1 1 1 -6  16 29 o 3.399302 1.697094  -17.22570      6.587059 8.843781      70.3   -16.12657      6.858309 -30.30218      23.65579 3.597903 1.785544 7.672680 3.699096 -4.074778      4.107491 0.00 
1 1 1 -6  16 30 o 29.30505 1.531326  122.6847       12.49428 13.12192      -140.3 139.2328       14.47108 74.22247       24.76442 31.16035 1.668299 21.15762 4.335237 10.00273       4.645159 0.04 
1 1 1 -6  16 31 o 27.15258 4.857390  130.7776       35.49605 8.733246      -34.3  0.000000       0.000000 130.7776       35.49605 ?        ?        27.15258 4.857390 ?              ?        0.03 
1 1 1 -6  16 32 o 7.680218 2.859399  7.790485       8.205527 12.52628      131.9  -4.891414      13.37806 15.43888       10.38930 6.869960 3.136061 9.858929 3.251369 -2.988968      4.517331 0.01 
1 1 1 -6  16 33 o 37.77041 2.579305  219.9997       27.05522 15.54207      -67.1  0.000000       0.000000 219.9997       27.05522 ?        ?        37.77041 2.579305 ?              ?        0.06 
1 1 1 -6  16 34 o 25.14294 3.009244  102.5902       20.71964 2.775573      125.4  0.000000       0.000000 102.5902       20.71964 ?        ?        25.14294 3.009244 ?              ?        0.01 
1 1 1 -6  17 1  o 191.5651 2.538432  5129.900       135.8604 89.17754      -13.5  0.000000       0.000000 5129.900       135.8604 ?        ?        191.5651 2.538432 ?              ?        0.39 
1 1 1 -6  17 2  o 240.7397 2.384978  8100.974       160.4143 45.24511      60.1   7702.152       242.6924 8410.403       213.7701 234.6397 3.702063 245.2420 3.119905 -10.60228      4.841392 0.27 
1 1 1 -6  17 3  o 110.9121 1.531408  1718.891       47.45483 38.08022      -90.9  1729.061       96.56712 1715.654       54.48792 111.1522 3.112635 110.8031 1.760101 0.3491364      3.575815 0.11 
1 1 1 -6  17 4  o 187.7122 2.176761  4924.919       114.1601 121.1070      107.5  5222.147       171.8606 4690.204       152.7221 193.2347 3.183321 183.1414 2.984728 10.09331       4.363729 0.51 
1 1 1 -6  17 5  o 164.9459 1.958269  3802.476       90.24535 83.20724      -116.3 3794.614       180.9324 3805.080       104.1218 164.6589 3.932967 164.9897 2.258780 -0.3307800     4.535451 0.35 
1 1 1 -6  17 6  o 43.20462 1.283656  261.0474       15.47775 70.33900      -104.9 163.5866       22.36856 350.5739       21.43873 34.12627 2.360603 50.06425 1.534523 -15.93798      2.815530 0.09 
1 1 1 -6  17 7  o 139.8819 2.462878  2735.884       96.25320 93.00279      79.3   0.000000       0.000000 2735.884       96.25320 ?        ?        139.8819 2.462878 ?              ?        0.36 
1 1 1 -6  17 8  o 156.0069 2.152168  3402.621       93.80599 86.10152      14.1   3568.110       119.5650 3137.670       151.2872 159.7207 2.679368 149.7013 3.617143 10.01933       4.501415 0.37 
1 1 1 -6  17 9  o 261.1914 2.852497  9545.583       208.1588 53.47311      -114.2 10123.43       439.5219 9378.495       236.3458 268.2809 5.863811 258.8297 3.268307 9.451172       6.713130 0.40 
1 1 1 -6  17 10 o 64.45112 1.098907  580.4495       19.78801 36.65450      142.2  626.7643       31.14903 549.1114       25.62249 66.96084 1.664995 62.68029 1.463118 4.280544       2.216511 0.09 
1 1 1 -6  17 11 o 53.66316 1.061070  402.4064       15.90857 51.46024      162.3  427.9963       24.21131 382.9640       21.10371 55.31104 1.568319 52.32405 1.444982 2.986988       2.132510 0.11 
1 1 1 -6  17 12 o 46.70935 1.534693  305.3237       20.00075 56.96500      175.7  298.2983       29.64114 311.1961       27.10002 46.11588 2.307895 47.12347 2.063363 -1.007595      3.095779 0.11 
1 1 1 -6  17 13 o 105.8460 1.787530  1566.664       52.86141 108.2512      -50.7  1840.779       96.49133 1449.116       63.18707 114.5848 3.016673 101.7693 2.222290 12.81555       3.746850 0.43 
1 1 1 -6  17 14 o 169.8639 2.930918  4043.066       139.0963 66.94145      -140.6 0.000000       0.000000 4043.066       139.0963 ?        ?        169.8639 2.930918 ?              ?        0.43 
1 1 1 -6  17 15 o 229.6430 2.998134  7392.616       192.3601 46.94448      72.6   7551.033       334.9167 7314.632       234.9844 231.2932 5.182783 228.2262 3.685214 3.067078       6.359406 0.42 
1 1 1 -6  17 16 o 92.80012 1.754387  1204.617       45.48674 47.87574      110.3  1216.874       72.40845 1196.627       58.46215 93.13679 2.785772 92.45151 2.263341 0.6852798      3.589323 0.18 
1 1 1 -6  17 17 o 100.8288 1.833337  1422.481       51.64610 41.51168      52.5   1383.401       80.10841 1450.277       67.56126 99.27427 2.891302 101.7537 2.376495 -2.479393      3.742640 0.17 
1 1 1 -6  17 18 o 124.0112 2.476914  2155.455       85.81882 62.07182      -127.0 2142.706       112.4191 2173.261       132.8575 123.4520 3.262211 124.1788 3.833968 -0.7268524     5.034018 0.30 
1 1 1 -6  17 19 o 42.28658 1.340102  250.3290       15.81257 65.38850      45.2   250.3290       15.81257 0.000000       0.000000 42.28658 1.340102 ?        ?        ?              ?        0.11 
1 1 1 -6  17 20 o 83.18870 1.434691  968.2143       33.34523 33.27423      -91.7  1000.695       35.89328 763.5060       90.10911 84.56474 1.519193 73.27260 4.422242 11.29214       4.675914 0.11 
1 1 1 -6  17 21 o 63.13130 1.261599  557.5498       22.25241 45.57615      -43.8  546.0096       24.85676 604.1257       49.93660 62.46243 1.424344 65.48858 2.735267 -3.026146      3.083900 0.13 
1 1 1 -6  17 22 o 20.49792 1.623974  59.23458       9.224410 51.00991      112.2  54.09324       9.594424 122.0611       33.53913 19.56396 1.774585 28.97379 4.271163 -9.409830      4.625146 0.05 
1 1 1 -6  17 23 o 55.06118 1.292388  424.5883       19.88150 46.26800      -176.3 432.9853       22.13033 389.4573       45.26609 55.56956 1.426591 52.33087 3.110050 3.238689       3.421633 0.15 
1 1 1 -6  17 24 o 18.27412 1.857738  47.45394       9.353171 38.81309      -17.4  43.78205       9.761622 88.59718       32.67581 17.51497 2.032506 24.17340 5.003125 -6.658424      5.400217 0.05 
1 1 1 -6  17 25 o 8.123576 3.001284  7.519300       9.008225 37.95265      176.3  4.842772       9.412210 36.70607       31.08127 7.615738 3.003353 16.11497 5.620197 -8.499231      6.372342 0.02 
1 1 1 -6  17 26 o 27.48518 2.315764  108.1694       17.61768 37.04252      7.5    118.6127       20.48243 78.47163       34.54015 28.70777 2.581239 22.14891 5.583958 6.558859       6.151697 0.08 
1 1 1 -6  17 27 o 32.27595 1.451560  147.2112       13.05606 25.26742      160.0  146.9225       14.11142 148.9272       34.40784 32.21225 1.572728 31.31667 4.025515 0.8955841      4.321833 0.07 
1 1 1 -6  17 28 o 50.09999 1.335754  354.7126       18.68045 12.37240      -60.0  411.1190       22.24692 219.8625       34.39784 53.86953 1.479542 38.34668 3.240966 15.52286       3.562710 0.06 
1 1 1 -6  17 29 o 30.61942 1.669176  134.1676       14.22540 8.957365      0.9    134.1676       14.22540 0.000000       0.000000 30.61942 1.669176 ?        ?        ?              ?        0.03 
1 1 1 -6  17 30 o 16.98535 2.037228  42.46871       9.475062 26.84014      -135.2 55.42167       10.57853 -10.08253      21.30748 19.45971 1.972945 8.360973 3.867834 11.09874       4.341964 0.05 
1 1 1 -6  17 31 o 31.77604 1.885811  147.5676       16.66676 9.149660      12.1   163.6952       19.31668 100.5850       32.96980 33.31038 2.086065 23.02516 5.242945 10.28522       5.642707 0.03 
1 1 1 -6  18 1  o 104.7292 1.709484  1532.886       50.02000 75.87775      -28.9  0.000000       0.000000 1532.886       50.02000 ?        ?        104.7292 1.709484 ?              ?        0.22 
1 1 1 -6  18 2  f 253.1988 2.491706  8964.259       176.2663 137.2782      -42.8  9038.745       282.1987 8916.607       225.7130 254.0631 3.975599 252.4475 3.200182 1.615662       5.103582 0.69 
1 1 1 -6  18 3  o 155.1750 1.889884  3365.625       81.93467 129.5655      30.2   3465.782       120.7460 3280.148       111.5462 157.4184 2.745406 153.1534 2.606859 4.264984       3.785891 0.49 
1 1 1 -6  18 4  o 149.4191 2.101613  3121.080       87.73431 97.87623      137.7  3292.357       160.1680 3047.660       104.8660 153.3449 3.738485 147.6265 2.542490 5.718414       4.521120 0.39 
1 1 1 -6  18 5  o 108.3270 1.504560  1639.933       45.53625 90.85931      -35.8  1792.081       97.06346 1596.997       51.56267 113.1283 3.073805 106.8928 1.726537 6.235458       3.525508 0.28 
1 1 1 -6  18 6  o 21.73256 1.290185  66.23176       7.798568 61.50498      49.3   48.52866       10.52480 87.78494       11.61301 18.51585 2.069879 25.00562 1.671855 -6.489765      2.660733 0.04 
1 1 1 -6  18 7  o 53.88340 1.201434  405.7168       18.08697 19.18481      62.3   418.6106       33.68180 400.4920       21.44059 54.66861 2.209746 53.51263 1.435364 1.155983       2.635004 0.04 
1 1 1 -6  18 9  o 284.1989 3.546292  11320.71       281.5839 47.12533      132.8  11510.55       350.8482 10977.07       472.0251 286.3198 4.385882 278.9641 6.056282 7.355743       7.477601 0.47 
1 1 1 -6  18 10 o 39.53596 1.255449  218.6764       13.85005 33.22974      -97.8  252.0258       17.93346 169.3857       21.80234 42.43368 1.515096 34.72257 2.259675 7.711109       2.720597 0.05 
1 1 1 -6  18 11 o 48.07819 1.055229  323.0190       14.17443 58.96918      -104.9 317.2157       20.58944 328.2473       19.54283 47.60962 1.549952 48.43681 1.445730 -0.8271980     2.119549 0.12 
1 1 1 -6  18 12 o 210.1234 2.766563  6183.678       162.4148 50.12578      0.3    6210.410       278.7220 6169.935       199.8513 210.0523 4.749337 209.7498 3.410316 0.3025055      5.846919 0.41 
1 1 1 -6  18 13 o 116.6044 1.865854  1901.814       60.78594 78.36454      98.4   1878.783       99.97733 1915.322       76.56247 115.7252 3.094943 116.9744 2.342686 -1.249207      3.881605 0.36 
1 1 1 -6  18 14 o 43.74226 1.633797  267.9474       19.93179 14.61994      -161.3 260.2948       28.28307 275.4977       28.09350 43.05394 2.360301 44.30474 2.277217 -1.250805      3.279747 0.03 
1 1 1 -6  18 15 o 68.02328 1.636313  647.1477       31.09817 10.23958      -147.5 698.5756       48.75999 611.8852       40.37579 70.57822 2.476599 66.07749 2.190066 4.500725       3.306045 0.03 
1 1 1 -6  18 16 o 21.74238 4.006427  68.62063       23.44099 16.59174      158.1  0.000000       0.000000 68.62063       23.44099 ?        ?        21.74238 4.006427 ?              ?        0.01 
1 1 1 -6  18 17 o 71.56155 2.081205  717.6731       41.56652 60.23644      -67.0  663.4367       49.08455 855.1726       78.15381 68.74470 2.560084 77.88562 3.601299 -9.140923      4.418528 0.18 
1 1 1 -6  18 18 o 59.81893 1.771648  501.2897       29.57659 12.06615      146.4  547.7077       42.67503 458.3840       41.02876 62.45101 2.450572 57.10668 2.578173 5.344334       3.557004 0.03 
1 1 1 -6  18 19 o 44.74945 1.907441  280.9981       23.79317 49.73927      -52.0  306.7010       31.78153 248.2224       35.88887 46.69009 2.444866 41.89462 3.087829 4.795471       3.938535 0.09 
1 1 1 -6  18 20 o 56.39022 1.908933  446.1037       30.03161 12.29163      90.0   462.3432       39.75335 424.5152       45.83523 57.32455 2.488042 54.83396 3.003312 2.490593       3.900030 0.03 
1 1 1 -6  18 21 o 25.38387 1.475069  90.52339       10.41612 18.58784      158.8  90.52339       10.41612 0.000000       0.000000 25.38387 1.475069 ?        ?        ?              ?        0.02 
1 1 1 -6  18 22 o 62.99739 1.251493  555.6331       22.02733 35.94238      109.2  542.8495       24.45369 610.6312       50.72144 62.25043 1.406019 65.70264 2.769318 -3.452217      3.105803 0.12 
1 1 1 -6  18 23 o 47.13491 1.271832  311.5489       16.73348 15.64074      -92.6  315.3776       18.35821 292.7455       40.68404 47.40672 1.387546 45.21465 3.242100 2.192070       3.526541 0.05 
1 1 1 -6  18 24 o 22.67577 1.578830  72.61455       9.940016 11.61823      -163.2 71.19254       10.45376 86.02471       32.10248 22.43547 1.679931 23.70328 5.004811 -1.267815      5.279233 0.02 
1 1 1 -6  18 25 o 17.67181 2.819195  45.73546       13.45191 14.31441      120.7  46.63536       15.01496 42.07573       30.27968 17.75701 3.141434 16.72288 5.552084 1.034134       6.379204 0.02 
1 1 1 -6  18 26 o 48.66644 1.581684  334.6256       21.47746 21.68484      9.5    368.1158       25.46922 252.1897       39.95899 50.96576 1.791439 41.33229 3.492972 9.633469       3.925571 0.09 
1 1 1 -6  18 27 o 17.75816 1.935193  45.45819       9.446213 26.09291      158.4  48.41003       10.11453 25.30983       26.42523 18.31017 2.010179 13.55861 5.113963 4.751564       5.494855 0.05 
1 1 1 -6  18 28 o 9.938421 2.771301  15.01018       7.983340 24.16878      -56.2  18.52352       8.468656 -13.03421      23.92640 11.00977 2.758966 8.853795 4.096810 2.155973       4.939205 0.02 
1 1 1 -6  18 29 o 7.128039 2.746797  5.530947       7.728354 8.081944      -50.6  6.103394       8.375485 2.250085       20.05101 7.425750 2.860019 9.359057 4.079763 -1.933307      4.982387 0.01 
1 1 1 -6  18 30 o 16.63157 2.919358  43.25832       13.07078 13.26036      118.4  43.25832       13.07078 0.000000       0.000000 16.63157 2.919358 ?        ?        ?              ?        0.02 
1 1 1 -6  18 31 o 10.41329 4.558259  9.235406       25.25755 4.191295      -169.0 0.000000       0.000000 9.235406       25.25755 ?        ?        10.41329 4.558259 ?              ?        0.00 
1 1 1 -6  19 1  o 316.7423 3.402203  14050.09       301.0767 108.5561      -97.6  14004.54       426.0125 14095.55       425.5612 315.8288 4.827918 316.8601 4.807106 -1.031311      6.813007 0.76 
1 1 1 -6  19 2  o 86.23158 1.256073  1039.112       30.26161 33.75157      20.0   1192.755       53.61028 967.2625       36.66070 92.35960 2.077568 83.18875 1.577340 9.170853       2.608503 0.11 
1 1 1 -6  19 3  o 170.3514 2.014481  4057.536       95.87815 48.19294      145.5  4052.426       192.2068 4059.228       110.6242 170.0126 4.046475 170.3616 2.324169 -0.3489838     4.666447 0.29 
1 1 1 -6  19 4  o 80.59929 1.335343  907.8658       30.07010 46.47302      103.9  911.3184       61.02621 906.7587       34.55633 80.65532 2.712006 80.54480 1.535604 0.1105194      3.116578 0.14 
1 1 1 -6  19 5  o 128.9087 1.661477  2322.930       59.83940 12.29910      114.5  2335.588       120.1364 2318.754       69.00919 129.0858 3.333870 128.7784 1.918020 0.3074799      3.846231 0.06 
1 1 1 -6  19 6  o 168.4971 2.303356  3971.579       108.4337 34.20250      127.8  0.000000       0.000000 3971.579       108.4337 ?        ?        168.4971 2.303356 ?              ?        0.23 
1 1 1 -6  19 7  o 109.3937 1.343546  1672.565       41.06348 40.40052      -129.1 1736.784       65.78652 1631.573       52.55989 111.4330 2.113063 108.0265 1.741460 3.406494       2.738196 0.18 
1 1 1 -6  19 8  o 91.33926 1.610730  1166.352       41.10465 25.85226      -9.9   0.000000       0.000000 1166.352       41.10465 ?        ?        91.33926 1.610730 ?              ?        0.10 
1 1 1 -6  19 9  o 161.6788 1.725569  3655.025       77.94643 43.92233      60.8   3936.302       129.9686 3497.027       97.40862 167.6611 2.774568 158.0992 2.205246 9.561981       3.544198 0.29 
1 1 1 -6  19 10 o 47.21867 1.444533  311.9706       19.03448 70.01285      -118.1 0.000000       0.000000 311.9706       19.03448 ?        ?        47.21867 1.444533 ?              ?        0.14 
1 1 1 -6  19 11 o 156.7112 2.149322  3436.377       94.10490 38.15315      155.1  3498.054       117.2686 3324.823       157.7119 158.0423 2.655814 153.9030 3.667808 4.139313       4.528373 0.25 
1 1 1 -6  19 12 o 57.07903 1.540037  455.8756       24.53700 14.35687      -5.0   451.2668       37.04874 459.4767       32.74884 56.72828 2.342602 57.26810 2.050093 -0.5398293     3.112983 0.04 
1 1 1 -6  19 13 o 82.07739 1.659380  942.1667       38.05224 69.77842      -162.8 1076.509       64.41277 870.1483       47.16147 87.61833 2.634266 78.81881 2.143631 8.799522       3.396250 0.25 
1 1 1 -6  19 14 o 86.43858 2.932867  1049.009       70.72637 79.70435      99.6   0.000000       0.000000 1049.009       70.72637 ?        ?        86.43858 2.932867 ?              ?        0.28 
1 1 1 -6  19 15 o 80.11697 1.683695  897.9341       37.68762 27.60530      -86.0  833.7838       56.30031 950.0194       50.73046 77.08088 2.618087 82.33666 2.207276 -5.255783      3.424390 0.09 
1 1 1 -6  19 16 o 74.14442 1.704233  769.2020       35.30354 13.18794      5.1    814.6865       54.30240 735.9026       46.46277 76.18600 2.554746 72.43771 2.298686 3.748291       3.436668 0.04 
1 1 1 -6  19 17 o 57.16832 2.462161  459.1522       39.23406 59.09375      -96.2  0.000000       0.000000 459.1522       39.23406 ?        ?        57.16832 2.462161 ?              ?        0.15 
1 1 1 -6  19 18 o 90.22846 1.839481  1140.155       46.37136 15.85061      61.6   1221.457       72.54495 1083.985       60.29824 93.19669 2.789233 87.85690 2.458925 5.339790       3.718351 0.06 
1 1 1 -6  19 19 f 44.63667 1.898472  279.6841       23.62185 33.07533      -106.5 288.3677       31.10785 267.8577       36.30341 45.25087 2.469915 43.52112 3.004065 1.729744       3.889072 0.07 
1 1 1 -6  19 20 o 31.90072 2.126477  143.4602       18.84452 20.58352      97.8   141.1283       22.71718 148.6051       33.74339 31.56847 2.598659 32.15275 3.831595 -0.5842800     4.629703 0.03 
1 1 1 -6  19 21 o 26.64843 2.388117  100.7523       17.59195 19.44172      11.7   101.2724       20.42674 99.25877       34.61415 26.64456 2.785058 25.82555 4.977733 0.8190098      5.703891 0.03 
1 1 1 -6  19 22 f 18.77528 3.264115  51.56244       16.50109 21.76709      -12.7  51.56244       16.50109 0.000000       0.000000 18.77528 3.264115 ?        ?        ?              ?        0.03 
1 1 1 -6  19 23 o 34.43836 1.291491  166.5597       12.40437 17.42494      126.0  166.7362       12.64221 162.0015       64.25099 34.45317 1.315776 31.54232 7.416385 2.910854       7.532200 0.04 
1 1 1 -6  19 24 o 24.25572 2.394723  84.34930       16.01707 28.87561      -112.5 92.14399       18.67688 62.67921       31.14119 25.28162 2.685184 19.97515 5.436009 5.306477       6.063036 0.06 
1 1 1 -6  19 25 o 37.20346 1.296349  194.8210       13.45402 44.05163      74.4   197.7978       14.50688 176.5176       35.97208 37.46629 1.388270 34.43772 3.801911 3.028568       4.047447 0.13 
1 1 1 -6  19 26 o 27.49928 1.475024  107.0945       11.29117 39.31509      -97.5  117.8709       12.21614 43.90876       29.58065 28.84107 1.521426 16.52151 5.487698 12.31956       5.694696 0.10 
1 1 1 -6  19 27 o 17.80381 1.887160  45.80873       9.244349 34.94728      49.6   52.63758       9.938179 1.961605       25.18279 19.09736 1.887261 10.44848 4.563073 8.648878       4.937953 0.06 
1 1 1 -6  19 28 o 13.40906 2.950109  27.83506       10.75145 23.27343      -169.2 28.58042       12.23572 25.30983       22.52149 13.46435 3.282734 12.82723 4.744379 0.6371212      5.769356 0.03 
1 1 1 -6  19 29 o 8.496200 3.224843  9.125161       10.54687 8.686339      -127.6 8.994232       11.38921 9.913357       27.94425 8.614999 3.330579 11.14947 4.838711 -2.534474      5.874171 0.01 
1 1 1 -6  19 30 o 16.52789 5.428374  55.57285       28.97075 7.466800      2.2    0.000000       0.000000 55.57285       28.97075 ?        ?        16.52789 5.428374 ?              ?        0.01 
1 1 1 -6  20 1  o 33.55574 2.117534  158.1146       19.75093 87.78380      -68.2  169.1166       23.85002 134.1005       35.23586 34.67642 2.478082 30.62220 4.231456 4.054220       4.903683 0.12 
1 1 1 -6  20 2  f 83.32703 1.363710  970.4611       31.74816 69.74801      110.4  949.8947       64.26429 977.1011       36.51532 82.32356 2.798120 83.60479 1.563267 -1.281227      3.205196 0.23 
1 1 1 -6  20 3  o 138.0032 1.740387  2662.763       67.10358 64.58801      116.4  2805.379       140.4632 2620.589       76.38371 141.4133 3.558005 136.8873 1.997224 4.526031       4.080233 0.34 
1 1 1 -6  20 4  o 105.5232 1.722869  1556.866       50.79381 51.91442      -12.2  0.000000       0.000000 1556.866       50.79381 ?        ?        105.5232 1.722869 ?              ?        0.22 
1 1 1 -6  20 5  o 89.42036 1.391484  1117.648       34.76366 0.8388659     -23.4  1203.505       72.39179 1091.915       39.63249 92.66782 2.799289 88.37648 1.605106 4.291344       3.226823 0.00 
1 1 1 -6  20 6  o 194.5242 1.989149  5292.488       108.1065 63.51628      -153.7 5350.224       171.8696 5254.690       139.0611 195.4026 3.148168 193.7492 2.568945 1.653381       4.063304 0.46 
1 1 1 -6  20 7  o 178.5531 2.411077  4461.987       120.2789 33.49996      116.9  0.000000       0.000000 4461.987       120.2789 ?        ?        178.5531 2.411077 ?              ?        0.25 
1 1 1 -6  20 8  o 31.93266 1.144233  142.6921       10.19196 44.56236      -53.1  149.0998       14.48257 136.4050       14.34563 32.61706 1.594070 31.19016 1.652126 1.426903       2.295774 0.06 
1 1 1 -6  20 9  o 44.30065 1.070463  274.2718       13.24928 12.80116      -116.5 300.5999       19.88228 253.2411       17.76981 46.34256 1.537720 42.53360 1.497677 3.808964       2.146536 0.02 
1 1 1 -6  20 10 o 88.80089 1.382628  1102.389       34.30312 27.97250      170.7  1193.635       48.25454 1009.169       48.77349 92.37481 1.869708 84.92564 2.055579 7.449173       2.778707 0.11 
1 1 1 -6  20 11 o 88.39660 1.618537  1092.741       39.97321 65.75695      144.8  0.000000       0.000000 1092.741       39.97321 ?        ?        88.39660 1.618537 ?              ?        0.26 
1 1 1 -6  20 12 o 115.8770 3.083851  1884.894       99.75049 57.37107      35.5   1884.894       99.75049 0.000000       0.000000 115.8770 3.083851 ?        ?        ?              ?        0.28 
1 1 1 -6  20 13 o 62.40324 2.812248  547.1348       48.90509 39.76899      -96.4  0.000000       0.000000 547.1348       48.90509 ?        ?        62.40324 2.812248 ?              ?        0.11 
1 1 1 -6  20 14 o 93.23072 1.746464  1216.162       45.49144 57.93037      -44.4  1460.554       80.51809 1101.573       55.13433 101.9992 2.828167 88.65789 2.227604 13.34135       3.600103 0.23 
1 1 1 -6  20 15 o 32.67338 1.904185  149.9487       17.30725 20.43430      112.9  187.2671       23.11245 102.3090       26.11371 36.48813 2.278539 26.72976 3.587210 9.758371       4.249685 0.03 
1 1 1 -6  20 16 o 26.05559 2.144567  95.76323       15.47366 43.22839      111.3  100.7950       18.89053 85.50259       26.97555 26.68217 2.565619 24.27898 4.124140 2.403189       4.857050 0.05 
1 1 1 -6  20 17 o 122.2583 2.010322  2094.477       68.66807 36.04440      -76.3  2001.387       106.5070 2160.699       89.83123 119.1873 3.201334 124.0497 2.591916 -4.862373      4.119049 0.20 
1 1 1 -6  20 18 o 46.06945 1.884621  297.8885       24.20639 57.21742      108.2  323.3156       32.65543 266.8766       36.06379 47.92357 2.447008 43.44093 2.989632 4.482635       3.863386 0.12 
1 1 1 -6  20 19 o 34.74121 3.480691  172.3948       33.33026 24.73302      -95.0  0.000000       0.000000 172.3948       33.33026 ?        ?        34.74121 3.480691 ?              ?        0.05 
1 1 1 -6  20 20 o 60.27483 1.823719  510.2349       30.67643 16.11598      61.1   462.1523       40.52508 574.7604       46.94568 57.21642 2.541426 63.79416 2.639630 -6.577740      3.664218 0.05 
1 1 1 -6  20 21 o 27.27399 2.353284  105.6861       17.75700 18.06563      -85.3  117.3523       20.94303 75.85240       33.49102 28.69053 2.642366 22.30666 5.426455 6.383871       6.035603 0.03 
1 1 1 -6  20 22 o 41.38489 1.937960  241.8199       22.34548 33.43876      3.4    210.2602       27.13799 308.2691       39.37820 38.43380 2.541548 46.39054 3.055202 -7.956741      3.974132 0.10 
1 1 1 -6  20 23 o 28.89036 2.618392  119.7967       20.90554 32.08513      -177.8 119.7967       20.90554 0.000000       0.000000 28.89036 2.618392 ?        ?        ?              ?        0.08 
1 1 1 -6  20 24 o 24.77836 2.649198  88.86529       18.05569 30.44376      70.2   98.31239       19.16057 13.96578       53.95089 26.06876 2.668342 15.79782 6.788831 10.27094       7.294400 0.06 
1 1 1 -6  20 25 o 25.91377 1.282603  94.76936       9.257248 5.072803      26.1   96.47643       9.721069 78.15032       30.33136 26.13555 1.335717 21.99499 5.043545 4.140560       5.217422 0.01 
1 1 1 -6  20 26 o 35.61827 1.270276  179.2306       12.62077 33.28220      -94.3  194.2448       14.05652 116.7917       28.66512 37.05186 1.360174 27.48973 3.836636 9.562136       4.070608 0.13 
1 1 1 -6  20 27 o 15.93725 1.881266  36.92811       8.215475 25.08776      74.8   42.72620       8.764309 -5.064926      23.58652 17.16537 1.857019 9.389664 4.237595 7.775705       4.626632 0.04 
1 1 1 -6  20 28 f 22.32000 1.602097  71.69772       9.924197 18.16906      -142.5 84.66762       11.06175 18.18851       22.46827 24.24596 1.642650 11.58559 4.617351 12.66037       4.900840 0.05 
1 1 1 -6  20 29 o 10.92905 4.787745  10.06040       27.91282 3.387815      -177.2 0.000000       0.000000 10.06040       27.91282 ?        ?        10.92905 4.787745 ?              ?        0.00 
1 1 1 -6  21 1  o 155.4474 1.893697  3379.444       82.24412 25.82182      -51.3  3414.579       167.1979 3368.229       94.46252 155.9765 3.836725 155.1605 2.179052 0.8160248      4.412338 0.17 
1 1 1 -6  21 2  o 115.1175 2.286249  1854.363       73.53190 8.912025      -24.0  1919.269       104.3567 1790.363       103.6268 116.9778 3.196047 112.9649 3.286847 4.012863       4.584548 0.04 
1 1 1 -6  21 3  o 31.07282 1.573359  135.3328       13.61456 21.49294      -57.2  0.000000       0.000000 135.3328       13.61456 ?        ?        31.07282 1.573359 ?              ?        0.03 
1 1 1 -6  21 4  o 77.72176 1.332690  844.3550       28.93895 80.54111      -21.2  880.7629       59.35741 833.0029       33.14497 79.26240 2.684257 77.18991 1.536902 2.072487       3.093106 0.26 
1 1 1 -6  21 5  o 5.554341 2.471544  -3.052367      7.720798 53.68850      99.3   -15.43245      16.34558 0.5030388      8.759577 7.167178 3.340112 6.595456 2.781089 0.5717225      4.346355 0.01 
1 1 1 -6  21 6  f 75.12598 1.536782  789.0996       32.25620 51.79302      104.9  0.000000       0.000000 789.0996       32.25620 ?        ?        75.12598 1.536782 ?              ?        0.17 
1 1 1 -6  21 7  o 89.46793 1.226893  1118.824       30.66797 39.06522      -78.0  1136.705       47.67006 1106.198       40.05837 90.14477 1.892755 88.94334 1.612015 1.201431       2.486184 0.15 
1 1 1 -6  21 8  o 138.7171 1.554151  2690.625       60.23294 58.78179      -63.7  2729.995       95.13059 2664.281       77.81828 139.6316 2.438517 137.9914 2.018453 1.640137       3.165520 0.36 
1 1 1 -6  21 9  o 64.33220 1.487883  578.6786       26.74287 57.74743      -132.2 632.1173       43.59362 546.4329       33.86344 67.15234 2.327061 62.46381 1.942764 4.688530       3.031426 0.17 
1 1 1 -6  21 10 o 33.22508 1.288969  154.5544       11.94249 76.73837      86.5   182.7194       14.65198 98.80760       20.61349 36.12012 1.454876 26.39802 2.839517 9.722097       3.190536 0.11 
1 1 1 -6  21 11 o 35.35372 1.062142  174.8528       10.47938 71.10610      85.1   196.4582       14.78009 153.0119       14.86042 37.45688 1.414868 33.03619 1.614909 4.420696       2.147041 0.11 
1 1 1 -6  21 12 o 111.9293 1.852555  1753.174       57.93295 73.06460      -38.1  1899.980       99.67456 1678.280       71.19294 116.3048 3.070124 109.4572 2.327993 6.847549       3.852949 0.34 
1 1 1 -6  21 13 f 129.7233 2.458518  2358.698       89.10505 76.32078      140.0  2306.942       118.0413 2427.254       135.8553 128.0785 3.301483 131.2644 3.708124 -3.185837      4.964874 0.41 
1 1 1 -6  21 14 o 23.03192 2.651988  75.39574       16.75410 70.13814      1.3    75.39574       16.75410 0.000000       0.000000 23.03192 2.651988 ?        ?        ?              ?        0.07 
1 1 1 -6  21 15 o 60.98277 2.029733  521.5709       34.53434 24.63122      -117.3 533.5757       41.29925 493.6626       62.96969 61.63285 2.402990 59.02372 3.839347 2.609135       4.529343 0.07 
1 1 1 -6  21 16 o 38.53601 1.895971  208.5395       20.35045 29.29008      141.6  229.5483       26.44566 178.0358       31.86613 40.38036 2.354296 35.40546 3.257931 4.974907       4.019555 0.05 
1 1 1 -6  21 17 o 92.79250 1.829334  1206.446       47.42602 16.95277      -173.0 1225.085       73.05318 1192.867       62.35188 93.27667 2.806399 92.13331 2.424374 1.143364       3.708566 0.08 
1 1 1 -6  21 18 o 31.37518 2.117931  138.8022       18.45681 24.73295      97.2   164.5224       23.07741 93.14790       30.74618 34.12341 2.436640 25.18289 4.536774 8.940516       5.149712 0.04 
1 1 1 -6  21 19 o 40.86996 1.942158  235.0512       22.11339 30.40585      -157.0 238.7150       27.96346 228.9356       36.12828 41.10097 2.446229 40.06993 3.255152 1.031033       4.071861 0.07 
1 1 1 -6  21 20 o 58.24801 2.760914  481.3574       44.80297 32.88740      -90.5  0.000000       0.000000 481.3574       44.80297 ?        ?        58.24801 2.760914 ?              ?        0.13 
1 1 1 -6  21 21 o 28.86785 2.246235  118.4331       17.97427 17.92227      141.1  121.2290       21.36166 111.6540       33.26278 29.11158 2.655593 27.33582 4.512595 1.775757       5.235999 0.04 
1 1 1 -6  21 22 o 60.92017 1.843450  523.8943       31.34032 29.98689      -104.9 557.2563       43.56867 488.1212       45.11561 62.56229 2.497610 58.41850 2.772084 4.143795       3.731287 0.15 
1 1 1 -6  21 23 o 23.41887 2.390849  78.91914       15.42410 32.05830      69.4   77.47734       18.07146 82.78729       29.60007 23.05665 2.867104 23.09154 4.746779 -0.3488731E-01 5.545466 0.07 
1 1 1 -6  21 24 o 18.96781 2.708865  52.87446       13.94812 25.77808      -168.0 38.49996       15.73873 105.4833       30.10942 15.84124 3.633518 26.15439 4.267487 -10.31315      5.604810 0.05 
1 1 1 -6  21 25 o 40.73048 2.605919  241.9615       29.49899 34.50267      -35.3  241.9615       29.49899 0.000000       0.000000 40.73048 2.605919 ?        ?        ?              ?        0.15 
1 1 1 -6  21 26 o 29.74892 2.107431  128.3876       17.40264 18.82812      123.6  150.0085       22.88046 98.71392       26.80490 31.87342 2.591709 24.91602 3.984771 6.957399       4.753457 0.06 
1 1 1 -6  21 27 o 11.22670 3.583853  19.87197       12.68125 6.181886      -63.7  21.65623       15.74628 16.57886       21.39208 11.71763 4.004138 11.32467 4.508027 0.3929653      6.029546 0.01 
1 1 1 -6  21 28 o 9.537078 4.440685  -9.840787      28.79237 2.041287      -166.7 0.000000       0.000000 -9.840787      28.79237 ?        ?        9.537078 4.440685 ?              ?        0.00 
1 1 1 -6  21 29 f 10.86561 4.768788  11.57481       27.80763 2.073550      78.3   0.000000       0.000000 11.57481       27.80763 ?        ?        10.86561 4.768788 ?              ?        0.00 
1 1 1 -6  22 1  o 89.84899 1.626696  1128.848       40.83479 91.24835      170.8  0.000000       0.000000 1128.848       40.83479 ?        ?        89.84899 1.626696 ?              ?        0.35 
1 1 1 -6  22 2  o 29.55271 1.439029  122.3882       11.84595 60.35771      -50.2  122.1648       26.73906 122.4428       13.21339 29.32626 3.321897 29.54788 1.606623 -0.2216244     3.690018 0.08 
1 1 1 -6  22 3  o 101.8202 1.732836  1449.932       49.29494 45.79140      26.8   1578.193       89.23948 1393.609       59.13599 106.0627 3.014562 99.79451 2.120970 6.268219       3.685932 0.21 
1 1 1 -6  22 4  o 48.12815 1.966318  324.6049       26.38446 45.25146      120.7  354.6350       35.27261 286.4580       39.75470 50.25994 2.519953 45.08434 3.176440 5.175606       4.054619 0.10 
1 1 1 -6  22 5  o 53.84393 1.268108  405.2614       19.07672 21.87936      -46.5  440.1905       38.07952 393.5579       22.04218 56.01482 2.439045 53.03342 1.489101 2.981396       2.857685 0.06 
1 1 1 -6  22 6  o 22.18107 1.303343  69.01570       8.041442 11.56304      26.3   64.59563       10.49481 75.30080       12.51457 21.41686 1.769695 23.11646 1.956031 -1.699600      2.637778 0.01 
1 1 1 -6  22 7  o 54.02051 1.109284  407.8779       16.74219 19.19968      107.1  441.7151       25.20133 381.1461       22.39958 56.17723 1.607308 52.18486 1.538008 3.992371       2.224614 0.05 
1 1 1 -6  22 8  o 34.08579 1.271071  162.6478       12.08350 3.347994      -70.8  173.0146       15.28945 145.3991       19.72174 35.13857 1.561287 32.15105 2.208953 2.987526       2.705013 0.01 
1 1 1 -6  22 9  o 28.58735 1.174969  114.4321       9.364499 51.55540      131.1  128.7183       12.69946 97.40607       13.86382 30.30127 1.504785 26.31520 1.898429 3.986069       2.422480 0.07 
1 1 1 -6  22 10 o 105.0679 1.484051  1543.871       43.56421 23.62517      117.9  1669.286       87.55147 1502.601       50.22299 109.0454 2.876235 103.6327 1.734582 5.412720       3.358795 0.11 
1 1 1 -6  22 11 o 69.24120 1.313589  670.3843       25.41177 25.84981      -56.5  0.000000       0.000000 670.3843       25.41177 ?        ?        69.24120 1.313589 ?              ?        0.08 
1 1 1 -6  22 12 o 35.21260 1.764636  173.9677       17.30525 37.02604      51.8   214.4616       23.63845 127.2013       25.40338 39.06656 2.174301 29.93520 3.081336 9.131355       3.771236 0.06 
1 1 1 -6  22 13 o 79.31198 1.707600  880.4313       37.83867 38.70928      -133.0 1011.197       61.30169 799.9435       48.09403 84.85310 2.588822 75.50856 2.282354 9.344543       3.451251 0.14 
1 1 1 -6  22 14 o 60.68113 2.021305  516.5198       34.22078 77.57413      143.1  521.1626       40.69611 505.3119       63.22982 60.90271 2.396371 59.70346 3.810520 1.199245       4.501406 0.22 
1 1 1 -6  22 15 o 86.74556 2.703214  1058.558       65.43471 24.70169      -26.3  1058.558       65.43471 0.000000       0.000000 86.74556 2.703214 ?        ?        ?              ?        0.10 
1 1 1 -6  22 16 o 33.77003 2.008387  160.4835       18.86356 47.45705      3.5    192.1178       24.05547 109.9675       30.39826 36.91438 2.344539 27.55802 4.070463 9.356365       4.697396 0.08 
1 1 1 -6  22 17 o 69.50838 1.764644  677.7448       34.24158 42.00951      -172.2 681.1971       49.13972 674.4863       47.74039 69.53223 2.533743 69.20238 2.473165 0.3298492      3.540678 0.16 
1 1 1 -6  22 18 o 49.10913 1.868951  339.0489       25.59633 49.49810      -24.5  358.4544       33.90902 313.3459       39.02511 50.39167 2.415529 46.97400 2.989059 3.417679       3.843079 0.14 
1 1 1 -6  22 19 o 51.22518 1.873829  369.3762       26.77267 43.68938      163.2  396.8398       35.78211 334.4474       40.35325 52.96388 2.424537 48.44964 2.995757 4.514240       3.853951 0.15 
1 1 1 -6  22 20 o 65.34145 1.794808  601.2999       32.73452 23.02400      -132.2 583.9924       45.32885 620.1635       47.32271 64.13553 2.534669 66.08076 2.568096 -1.945236      3.608277 0.12 
1 1 1 -6  22 21 o 17.47768 5.322172  46.83737       28.32096 4.441082      145.3  0.000000       0.000000 46.83737       28.32096 ?        ?        17.47768 5.322172 ?              ?        0.01 
1 1 1 -6  22 22 o 23.75601 2.398197  81.19274       15.69960 3.400112      -119.8 79.80720       18.42118 84.87028       30.01137 23.40340 2.877786 23.38713 4.755200 0.1626778E-01  5.558199 0.01 
1 1 1 -6  22 23 o 31.51945 2.127218  142.1908       18.62302 14.81710      31.6   159.0797       23.23033 111.8153       31.15420 33.18858 2.524211 26.96031 4.278763 6.228266       4.967842 0.05 
1 1 1 -6  22 24 o 29.76882 2.119870  127.5763       17.51582 22.56013      -47.7  142.2169       22.94757 107.1393       27.11231 31.18072 2.659507 26.43261 3.778659 4.748110       4.620740 0.07 
1 1 1 -6  22 25 o 11.69664 3.559613  21.29883       12.67138 11.00475      49.0   41.82287       15.40031 -21.71918      22.29581 16.32504 3.482721 7.865565 3.737058 8.459470       5.108322 0.01 
1 1 1 -6  22 26 o 15.41238 4.064788  39.49301       17.75118 8.052028      158.7  39.49301       17.75118 0.000000       0.000000 15.41238 4.064788 ?        ?        ?              ?        0.01 
1 1 1 -6  22 28 o 9.631718 4.446095  -4.027599      27.93422 8.512857      83.3   0.000000       0.000000 -4.027599      27.93422 ?        ?        9.631718 4.446095 ?              ?        0.01 
1 1 1 -6  23 1  o 96.53903 1.465116  1303.141       39.51716 69.72671      -161.0 1431.144       84.39514 1267.196       44.72283 100.9761 2.994804 95.18420 1.681720 5.791878       3.434680 0.28 
1 1 1 -6  23 2  o 93.32140 1.441838  1217.695       37.59312 87.05612      25.9   1331.648       79.58649 1184.968       42.65121 97.40847 2.927689 92.04526 1.658514 5.363213       3.364823 0.34 
1 1 1 -6  23 3  o 136.1145 1.742766  2591.652       66.27567 76.18995      155.5  2992.531       147.7548 2490.680       74.15403 145.9359 3.623836 133.4093 1.989473 12.52666       4.134027 0.42 
1 1 1 -6  23 4  o 70.66634 1.315713  698.1503       25.97673 59.75624      -97.7  818.1240       55.05645 663.7943       29.46227 76.36824 2.584108 68.89606 1.530597 7.472183       3.003388 0.19 
1 1 1 -6  23 5  o 84.03974 2.003642  988.4808       47.04523 47.26930      21.6   1105.346       67.20457 876.1796       65.87923 88.75829 2.713247 78.97489 2.991123 9.783394       4.038382 0.18 
1 1 1 -6  23 6  o 33.64407 1.966764  158.9593       18.40660 27.53306      45.2   0.000000       0.000000 158.9593       18.40660 ?        ?        33.64407 1.966764 ?              ?        0.04 
1 1 1 -6  23 7  o 72.27956 1.560212  730.7177       31.50721 78.41808      -126.0 0.000000       0.000000 730.7177       31.50721 ?        ?        72.27956 1.560212 ?              ?        0.25 
1 1 1 -6  23 8  o 73.51986 1.320716  755.7810       27.12845 58.41925      18.5   896.0406       54.55590 709.7067       31.26832 79.92400 2.446049 71.22984 1.571201 8.694160       2.907203 0.20 
1 1 1 -6  23 9  o 84.58237 1.207590  1000.230       28.53712 73.95767      -174.3 1031.370       43.72153 977.1177       37.66704 85.84349 1.822960 83.57228 1.613201 2.271210       2.434256 0.28 
1 1 1 -6  23 10 o 12.02062 2.063414  20.80739       6.680358 47.24997      -10.0  27.71004       9.867713 14.96705       9.076686 13.82524 2.651090 10.23184 2.988827 3.593396       3.995168 0.03 
1 1 1 -6  23 11 o 33.97991 1.016312  161.5509       9.637662 48.81314      -42.7  170.8308       14.07334 153.3554       13.22555 34.91582 1.445789 33.07941 1.434428 1.836418       2.036637 0.08 
1 1 1 -6  23 12 o 42.84103 2.531299  258.4773       30.16297 54.82271      152.8  0.000000       0.000000 258.4773       30.16297 ?        ?        42.84103 2.531299 ?              ?        0.11 
1 1 1 -6  23 13 f 81.24163 1.713107  924.2140       38.88427 38.16797      79.1   933.2802       59.08273 917.2865       51.64587 81.47238 2.598934 80.82911 2.289258 0.6432724      3.463403 0.15 
1 1 1 -6  23 14 o 64.27213 2.437364  580.9368       43.68841 41.71829      -37.6  580.9368       43.68841 0.000000       0.000000 64.27213 2.437364 ?        ?        ?              ?        0.14 
1 1 1 -6  23 15 o 42.75957 1.866451  256.8239       22.24402 25.03086      -96.3  321.0239       30.29177 181.6905       32.76976 47.75581 2.276881 35.71089 3.322561 12.04493       4.027853 0.06 
1 1 1 -6  23 16 o 28.94470 2.464175  118.7392       19.73815 38.88379      -28.6  132.7255       20.99556 12.35207       57.90546 30.61133 2.476018 17.10396 7.177598 13.50737       7.592667 0.06 
1 1 1 -6  23 17 o 50.81851 2.417156  364.7565       34.22084 42.76850      133.6  364.7565       34.22084 0.000000       0.000000 50.81851 2.417156 ?        ?        ?              ?        0.13 
1 1 1 -6  23 18 o 35.66032 1.970515  179.4985       19.55619 9.027928      -14.2  189.7880       24.34980 160.8013       32.82360 36.58268 2.395549 33.34405 3.579325 3.238632       4.306997 0.02 
1 1 1 -6  23 19 o 67.68795 1.804606  645.4608       34.09706 37.90652      91.3   693.4193       49.29395 601.4636       47.21430 69.87874 2.529034 65.04259 2.603414 4.836143       3.629570 0.21 
1 1 1 -6  23 20 o 11.71944 3.324951  20.33824       11.38857 17.95856      -163.0 18.02394       12.57894 30.85920       26.82017 11.21686 3.568097 14.87565 5.218424 -3.658791      6.321651 0.02 
1 1 1 -6  23 21 o 5.495622 2.568618  -9.150249      9.781812 17.69824      3.4    -6.166486      10.53382 -27.83770      26.36202 6.130964 2.792581 8.629555 4.089412 -2.498590      4.951949 0.01 
1 1 1 -6  23 22 o 37.81161 1.992068  203.8046       20.97034 9.305361      144.4  217.1352       26.84894 182.9509       33.58104 38.81733 2.488770 35.11260 3.468359 3.704727       4.268898 0.04 
1 1 1 -6  23 23 o 11.44296 4.648986  12.44404       23.25336 27.78029      -68.3  0.000000       0.000000 12.44404       23.25336 ?        ?        11.44296 4.648986 ?              ?        0.03 
1 1 1 -6  23 24 o 41.38971 1.897791  246.1221       21.88741 20.32058      76.3   335.1559       32.59098 172.9761       29.54033 47.88666 2.444055 33.85301 3.159750 14.03365       3.994675 0.10 
1 1 1 -6  23 25 o 18.80132 2.808509  53.73135       14.30126 10.50880      167.4  79.15790       19.25349 22.43590       21.36025 22.68601 3.120234 12.23394 4.601395 10.45207       5.559559 0.02 
1 1 1 -6  23 26 o 23.13089 2.288619  79.67172       14.59663 10.95750      -18.9  86.45303       20.82605 73.12402       20.46420 23.38832 3.276901 21.26069 3.571652 2.127625       4.847141 0.03 
1 1 1 -6  24 1  o 94.58031 1.636708  1251.366       43.24966 31.23473      -25.4  1223.558       76.31939 1264.521       52.49198 93.33571 2.930317 95.04596 1.976735 -1.710251      3.534719 0.13 
1 1 1 -6  24 2  o 116.7803 1.603536  1907.665       52.31895 28.03386      -168.1 2264.928       118.0103 1820.266       58.36872 126.9219 3.330796 114.0505 1.831776 12.87140       3.801264 0.15 
1 1 1 -6  24 3  f 43.84208 1.354727  269.0290       16.57419 17.24084      178.6  308.9927       34.04284 256.6132       18.97492 46.87448 2.609735 42.80162 1.589513 4.072865       3.055694 0.03 
1 1 1 -6  24 4  o 76.76217 1.365069  823.9760       29.27606 81.78056      -50.8  880.1899       58.61729 805.2936       33.79257 79.18240 2.653384 75.87299 1.594128 3.309410       3.095431 0.28 
1 1 1 -6  24 5  o 145.7500 2.085116  2974.762       84.90818 9.263606      56.7   3156.767       153.2252 2894.106       102.0012 149.7646 3.661932 143.6761 2.541031 6.088486       4.457194 0.06 
1 1 1 -6  24 6  o 118.5502 1.431368  1965.631       47.40938 27.40003      119.6  2115.565       76.61549 1872.596       60.35171 122.8840 2.231569 115.6623 1.867613 7.221680       2.909962 0.15 
1 1 1 -6  24 7  o 87.85209 2.913571  1084.912       71.41466 71.32524      -119.0 0.000000       0.000000 1084.912       71.41466 ?        ?        87.85209 2.913571 ?              ?        0.29 
1 1 1 -6  24 8  o 80.39309 1.203385  903.7011       27.02927 47.78961      -53.5  944.0472       41.18116 873.1656       35.82616 82.12105 1.794871 78.99292 1.623309 3.128128       2.420061 0.19 
1 1 1 -6  24 9  o 19.87274 1.696035  55.67884       9.326885 50.08427      81.9   47.78119       12.70093 64.92260       13.74077 18.27847 2.556906 21.39179 2.337050 -3.113316      3.464040 0.05 
1 1 1 -6  24 10 o 86.27649 1.554260  1041.724       37.46511 61.89532      5.8    1133.419       64.29875 994.5916       46.09916 89.81744 2.564933 84.25729 1.958279 5.560150       3.227033 0.26 
1 1 1 -6  24 11 o 46.75011 1.076685  305.6040       14.06313 24.17967      -176.9 360.0661       20.46257 256.8541       19.35976 50.70528 1.445905 42.80314 1.621809 7.902138       2.172765 0.06 
1 1 1 -6  24 12 o 46.98774 1.702865  309.6147       22.31808 25.62201      -12.5  389.3919       32.24276 236.2319       30.92360 52.63931 2.197188 40.90071 2.721612 11.73860       3.497829 0.06 
1 1 1 -6  24 13 o 17.09728 4.893559  42.84510       24.56186 25.32251      122.6  0.000000       0.000000 42.84510       24.56186 ?        ?        17.09728 4.893559 ?              ?        0.02 
1 1 1 -6  24 14 o 38.27358 1.871124  205.9404       19.94777 11.96470      -19.6  240.0518       25.77585 155.0049       31.49736 41.27473 2.243644 32.90773 3.478408 8.366993       4.139235 0.03 
1 1 1 -6  24 15 o 18.66096 2.553103  49.96240       12.96241 30.38902      -118.4 59.06764       14.73373 18.77727       27.26722 20.29722 2.662274 13.49991 5.170385 6.797315       5.815547 0.03 
1 1 1 -6  24 16 o 52.05343 1.832514  381.0932       26.60905 18.29844      -35.9  461.5793       37.33301 297.9862       37.93600 57.17468 2.342064 45.75460 2.983883 11.42008       3.793260 0.06 
1 1 1 -6  24 17 o 34.19942 2.034328  165.3619       19.35012 28.13308      75.8   204.1491       24.51429 101.2495       31.51713 37.94667 2.323388 26.05461 4.491805 11.89205       5.057118 0.07 
1 1 1 -6  24 18 o 11.94975 3.449060  21.02602       12.15293 16.30501      -108.8 21.02602       12.15293 0.000000       0.000000 11.94975 3.449060 ?        ?        ?              ?        0.02 
1 1 1 -6  24 19 o 24.13717 2.279938  83.37444       15.19299 5.641884      69.7   99.42002       17.86452 41.43600       28.88150 26.32814 2.456994 16.58980 5.418335 9.738344       5.949385 0.01 
1 1 1 -6  24 20 o 16.78596 2.783023  41.46555       12.59499 18.28602      92.1   42.07113       14.26019 39.31735       26.85813 16.80070 3.153790 16.03718 5.224245 0.7635212      6.102387 0.03 
1 1 1 -6  24 21 o 31.07328 2.074549  138.1200       17.90717 27.24518      -28.3  146.5328       22.12819 122.1562       30.48192 31.84088 2.507650 28.35843 3.954658 3.482441       4.682694 0.09 
1 1 1 -6  24 22 o 38.25583 1.938482  209.3784       20.65154 45.72003      -162.2 247.1178       28.01836 164.4874       30.55798 41.29090 2.439593 33.12354 3.347909 8.167366       4.142476 0.19 
1 1 1 -6  24 23 o 16.71706 2.884955  42.38295       12.98763 16.20632      74.1   49.23258       15.84376 28.35216       22.67597 17.84731 3.298906 13.45837 4.791269 4.388943       5.817133 0.03 
1 1 1 -6  24 24 f 28.23200 3.260487  122.9546       25.24587 12.77004      -57.5  0.000000       0.000000 122.9546       25.24587 ?        ?        28.23200 3.260487 ?              ?        0.05 
1 1 1 -6  24 25 o 23.11656 2.362797  79.86347       15.04580 6.701055      134.8  100.4895       21.28533 59.26597       21.27062 25.42597 3.057633 18.62699 4.189095 6.798977       5.186293 0.02 
1 1 1 -6  24 26 o 13.29939 5.182677  33.13364       27.74688 9.273575      -95.5  0.000000       0.000000 33.13364       27.74688 ?        ?        13.29939 5.182677 ?              ?        0.02 
1 1 1 -6  24 27 o 9.276800 4.273407  -2.211456      25.61624 10.73260      22.5   0.000000       0.000000 -2.211456      25.61624 ?        ?        9.276800 4.273407 ?              ?        0.01 
1 1 1 -6  25 1  o 107.5803 1.550829  1619.210       46.61306 28.62140      77.5   1761.908       98.02277 1577.513       52.98757 111.9162 3.137993 106.1599 1.786499 5.756355       3.610897 0.15 
1 1 1 -6  25 2  o 78.26623 1.386387  856.7602       30.31584 31.85886      -106.7 1028.193       65.16989 809.4186       34.24686 85.54691 2.730161 76.05685 1.611653 9.490051       3.170364 0.12 
1 1 1 -6  25 3  o 60.63588 1.465037  514.3290       24.81928 71.09425      13.8   498.8189       43.18707 521.9777       30.32772 59.57005 2.601136 61.03918 1.780264 -1.469131      3.152023 0.21 
1 1 1 -6  25 4  o 72.08879 1.364828  726.8616       27.48884 41.18785      -142.8 845.0511       56.00069 689.3441       31.55157 77.56260 2.587848 70.18684 1.608994 7.375763       3.047264 0.14 
1 1 1 -6  25 5  o 85.45687 1.412678  1021.577       33.72880 24.96822      -167.5 1120.051       67.71288 989.0803       38.89791 89.27494 2.717922 84.06512 1.656150 5.209824       3.182755 0.10 
1 1 1 -6  25 6  o 60.80432 1.151683  516.9681       19.56492 53.49590      9.6    527.9218       28.41087 507.0883       26.98232 61.39153 1.657918 60.17210 1.606431 1.219429       2.308531 0.16 
1 1 1 -6  25 7  o 4.854294 2.140081  -1.717105      5.658567 34.16180      84.9   -6.871172      6.312252 19.37259       12.76864 4.328367 2.035855 11.70464 3.575469 -7.376274      4.114448 0.01 
1 1 1 -6  25 8  o 100.1830 1.653870  1405.176       46.29202 18.29045      -96.2  1453.379       56.69226 1308.731       80.19048 101.8360 1.992562 96.39921 2.980992 5.436752       3.585612 0.09 
1 1 1 -6  25 9  o 56.35989 1.313128  444.3861       20.67702 73.05288      108.7  513.1418       36.77939 412.6133       25.00221 60.44614 2.181413 54.25960 1.651189 6.186543       2.735870 0.21 
1 1 1 -6  25 10 f 122.1584 1.329596  2087.989       45.37889 22.31416      -70.5  2034.018       74.10810 2120.365       57.39809 120.4001 2.203068 123.0447 1.669643 -2.644585      2.764275 0.15 
1 1 1 -6  25 11 o 79.72223 1.373984  889.5595       30.60356 30.37821      -162.9 825.1900       54.77149 918.7777       36.90127 76.55925 2.564244 80.98912 1.630812 -4.429871      3.038897 0.14 
1 1 1 -6  25 12 o 43.61163 1.766662  267.0782       21.48162 30.50743      -8.4   325.7982       29.26779 198.5034       31.62855 48.11317 2.182971 37.37596 3.055480 10.73721       3.755173 0.08 
1 1 1 -6  25 13 o 47.55156 1.763831  317.5934       23.39264 23.50245      -140.6 386.5273       32.50808 243.5652       33.68785 52.38497 2.226204 41.42288 2.929769 10.96209       3.679610 0.07 
1 1 1 -6  25 14 o 13.06636 2.995149  25.12998       10.69992 36.33290      -75.5  28.09198       11.83794 11.90849       25.01061 13.80730 3.139917 12.20718 4.869430 1.600115       5.793999 0.03 
1 1 1 -6  25 15 f 17.18403 5.073356  44.11104       26.03442 28.25641      71.0   0.000000       0.000000 44.11104       26.03442 ?        ?        17.18403 5.073356 ?              ?        0.04 
1 1 1 -6  25 16 o 15.10879 2.762283  33.41330       11.23073 23.93462      168.8  35.50169       12.51383 24.76757       25.46157 15.53399 2.991870 13.94093 5.062613 1.593059       5.880590 0.03 
1 1 1 -6  25 17 o 11.20743 3.222408  18.48077       10.62734 3.360702      -23.0  21.19789       11.60779 4.404315       26.42056 11.95955 3.344188 11.41136 4.821822 0.5481873      5.868011 0.00 
1 1 1 -6  25 18 o 16.64847 2.640402  40.49541       11.87218 11.05742      2.9    41.91835       13.20887 34.51305       27.08371 16.87210 2.907030 15.38523 5.251531 1.486866       6.002450 0.02 
1 1 1 -6  25 19 o 19.15596 2.447236  53.24313       12.79886 3.460944      -20.8  53.54855       14.39498 52.09049       27.96498 19.11255 2.776960 18.08857 5.235339 1.023977       5.926236 0.01 
1 1 1 -6  25 20 o 22.59492 2.661515  74.65096       16.47965 11.26464      -127.1 74.65096       16.47965 0.000000       0.000000 22.59492 2.661515 ?        ?        ?              ?        0.03 
1 1 1 -6  25 21 o 28.20681 2.063545  114.5329       16.14965 13.99732      142.7  131.8853       20.33921 84.92840       26.56642 30.10697 2.438862 23.16856 4.261122 6.938410       4.909706 0.04 
1 1 1 -6  25 22 o 7.653325 3.074854  5.030796       10.04649 16.10909      79.1   8.899295       11.58321 -6.716114      20.18458 8.773903 3.367486 8.574825 3.889982 0.1990776      5.145087 0.01 
1 1 1 -6  25 23 o 15.57789 3.074524  37.78765       12.90598 10.44336      8.8    47.34196       16.22825 21.34608       21.28843 17.25110 3.487069 12.04431 4.579262 5.206788       5.755805 0.02 
1 1 1 -6  25 24 o 10.74885 3.390368  18.42971       11.37823 19.62149      -37.7  24.08157       14.68889 9.950942       17.99117 12.06574 3.857706 9.810173 4.048993 2.255566       5.592516 0.03 
1 1 1 -6  25 25 o 16.52620 5.573821  57.59716       30.50191 11.85905      -174.4 0.000000       0.000000 57.59716       30.50191 ?        ?        16.52620 5.573821 ?              ?        0.03 
1 1 1 -6  25 26 o 18.41924 5.358436  71.78638       29.22746 7.643623      -79.1  0.000000       0.000000 71.78638       29.22746 ?        ?        18.41924 5.358436 ?              ?        0.02 
1 1 1 -6  26 1  o 38.62180 1.456896  209.0198       15.69252 14.84275      -131.9 253.9928       31.73333 194.4621       18.05459 42.43538 2.690410 37.22522 1.740780 5.210163       3.204469 0.03 
1 1 1 -6  26 2  o 15.16618 2.594350  33.19952       10.59813 32.91142      -106.9 46.94092       19.74925 27.64183       12.55979 17.86739 4.050042 13.73506 3.311797 4.132334       5.231714 0.02 
1 1 1 -6  26 3  o 66.83664 1.365842  624.9804       25.50504 37.74645      43.5   736.1971       51.98358 589.7198       29.27023 72.35561 2.575588 64.90443 1.614139 7.451180       3.039589 0.13 
1 1 1 -6  26 4  o 25.17031 1.734057  89.14075       12.11995 43.27447      -152.0 111.0693       21.87742 79.43054       14.55813 27.96326 2.839590 23.69388 2.225213 4.269382       3.607609 0.06 
1 1 1 -6  26 5  o 57.91503 1.347899  469.2826       21.81019 11.98118      -164.7 551.9091       41.73881 438.2476       25.58036 62.65870 2.388602 55.92274 1.638990 6.735958       2.896845 0.04 
1 1 1 -6  26 6  o 48.32526 1.329665  326.9879       17.93553 38.45659      -43.7  309.1837       28.94048 338.0902       22.85339 46.89265 2.215234 49.10732 1.668109 -2.214664      2.773058 0.10 
1 1 1 -6  26 7  o 115.0559 1.566935  1853.483       50.36987 30.08428      135.0  1996.123       72.69748 1721.780       69.85503 119.2737 2.181543 110.7573 2.257431 8.516449       3.139287 0.19 
1 1 1 -6  26 8  o 43.93947 1.186959  270.2849       14.55805 19.59481      146.1  320.4280       20.13000 215.3015       21.07917 47.81488 1.508738 39.13759 1.933728 8.677288       2.452671 0.05 
1 1 1 -6  26 9  o 86.03437 1.249601  1035.785       30.03684 29.70694      -179.7 1192.302       47.65850 932.6450       38.68778 92.21196 1.849875 81.57951 1.697391 10.63245       2.510612 0.16 
1 1 1 -6  26 10 o 76.23261 1.730383  814.7499       36.85477 35.93914      -75.7  814.7499       36.85477 0.000000       0.000000 76.23261 1.730383 ?        ?        ?              ?        0.17 
1 1 1 -6  26 11 o 33.47233 1.462199  157.2639       13.64125 16.45404      176.5  214.4616       21.92064 121.1142       17.42673 39.02305 2.017428 29.27651 2.145417 9.746542       2.944967 0.04 
1 1 1 -6  26 12 o 54.51082 1.668950  417.2924       25.38780 24.61773      -87.1  485.2599       37.31268 358.7020       34.64329 58.65601 2.281192 50.37397 2.469035 8.282040       3.361543 0.09 
1 1 1 -6  26 13 o 48.31112 1.714843  328.2108       23.10962 32.04075      41.9   358.6454       31.67715 293.5831       33.78885 50.38480 2.255998 45.47065 2.671462 4.914150       3.496604 0.12 
1 1 1 -6  26 14 o 17.97826 2.349440  46.44442       11.51903 29.39005      -15.4  50.70307       12.83768 28.85091       26.09317 18.76200 2.512114 14.64089 5.146337 4.121119       5.726735 0.04 
1 1 1 -6  26 15 o 8.282084 2.935751  8.575287       8.505107 23.42439      165.1  7.902421       9.035492 13.80711       25.19498 8.226285 3.011470 12.33416 4.898043 -4.107873      5.749763 0.02 
1 1 1 -6  26 16 o 8.744237 4.108858  -24.13960      25.60211 23.58821      -175.9 0.000000       0.000000 -24.13960      25.60211 ?        ?        8.744237 4.108858 ?              ?        0.02 
1 1 1 -6  26 17 f 13.98900 2.907316  29.12535       10.99157 20.19003      6.4    29.94441       12.12055 25.33301       26.08061 14.13367 3.149960 13.87514 5.110184 0.2585230      6.003018 0.03 
1 1 1 -6  26 18 o 14.98507 2.999744  33.60204       12.12044 24.02340      -160.2 49.38536       13.65933 -24.84330      26.28481 18.32869 2.752338 8.752305 4.128265 9.576381       4.961647 0.04 
1 1 1 -6  26 19 o 7.224474 2.942257  3.458893       9.340679 15.90411      17.8   5.612667       10.10537 -9.177906      24.47771 7.873172 3.109771 9.448831 4.285391 -1.575658      5.294833 0.01 
1 1 1 -6  26 20 f 9.200335 3.222581  11.58521       10.22546 1.998203      96.5   18.81647       11.48891 -15.97437      22.42890 11.12440 3.390259 8.374151 3.905924 2.750245       5.172050 0.00 
1 1 1 -6  26 21 o 18.58113 3.140815  53.07112       15.72469 12.73498      113.7  53.07112       15.72469 0.000000       0.000000 18.58113 3.140815 ?        ?        ?              ?        0.03 
1 1 1 -6  26 22 o 10.59461 3.303759  17.49315       10.83527 15.11967      102.9  9.667003       12.72519 38.12802       20.66288 9.038210 3.513260 14.88914 4.548398 -5.850925      5.747253 0.02 
1 1 1 -6  26 23 o 13.27154 3.230167  28.43534       11.86251 19.01637      -53.5  27.21351       15.89021 29.97351       17.82893 12.68929 4.007131 13.19031 4.253286 -0.5010252     5.843589 0.04 
1 1 1 -6  26 24 o 11.32182 4.853471  16.27463       27.44922 19.56597      161.2  0.000000       0.000000 16.27463       27.44922 ?        ?        11.32182 4.853471 ?              ?        0.03 
1 1 1 -6  26 25 o 9.757202 4.421768  3.508156       25.99842 8.892645      46.9   0.000000       0.000000 3.508156       25.99842 ?        ?        9.757202 4.421768 ?              ?        0.01 
1 1 1 -6  27 1  o 50.71452 1.394303  360.2702       19.73731 38.60836      -95.3  462.3432       40.44967 328.3729       22.61189 57.28827 2.533459 48.38574 1.675191 8.902523       3.037216 0.11 
1 1 1 -6  27 2  o 80.26865 1.410670  901.8948       31.63604 12.46701      111.7  1040.224       65.79104 860.2897       36.08128 85.91942 2.744239 78.36634 1.647940 7.553078       3.201024 0.06 
1 1 1 -6  27 3  o 39.68649 1.455779  220.8020       16.11433 42.99649      -166.8 266.7879       30.02911 202.2041       19.09685 43.49253 2.481550 37.93862 1.806838 5.553913       3.069650 0.10 
1 1 1 -6  27 4  o 36.43359 1.804469  186.5303       18.31086 13.50356      -132.9 0.000000       0.000000 186.5303       18.31086 ?        ?        36.43359 1.804469 ?              ?        0.03 
1 1 1 -6  27 5  o 52.44229 1.475303  385.4218       21.59444 25.78689      77.3   366.0933       34.72224 397.6132       27.57625 50.96546 2.445626 53.21648 1.857568 -2.251022      3.071099 0.08 
1 1 1 -6  27 6  o 54.98057 1.168890  422.9525       17.95535 37.02078      -79.5  473.9221       25.89921 375.7840       24.91478 58.13748 1.595991 51.74715 1.725710 6.390331       2.350588 0.13 
1 1 1 -6  27 7  o 15.82180 2.344567  35.95603       10.05087 24.48425      -154.1 59.35410       13.65447 8.286325       14.84866 20.39431 2.445061 9.706059 3.788756 10.68825       4.509212 0.02 
1 1 1 -6  27 8  o 16.24419 1.594229  37.34051       7.142259 32.44930      140.8  41.22783       8.086440 23.54926       15.23119 17.05973 1.720040 12.81492 3.903174 4.244814       4.265361 0.03 
1 1 1 -6  27 9  o 28.44047 1.556975  113.7390       12.32451 35.86375      4.2    132.2481       17.86353 96.92552       17.02562 30.59667 2.102472 26.12898 2.357553 4.467688       3.158868 0.07 
1 1 1 -6  27 10 o 38.21093 1.335883  204.8274       14.23962 22.02325      -154.2 238.4828       16.62771 112.2503       27.57760 41.22008 1.446059 27.81903 3.635032 13.40104       3.912102 0.06 
1 1 1 -6  27 11 o 78.99970 1.433888  875.2815       31.64838 24.56789      55.4   892.7941       56.56075 867.2993       38.18584 79.40776 2.552737 78.56557 1.739640 0.8421860      3.089144 0.15 
1 1 1 -6  27 12 o 30.43427 1.885033  130.9087       15.94982 21.92622      -42.6  159.4616       19.83525 78.66653       26.83014 33.55109 2.126971 22.91190 4.350378 10.63919       4.842499 0.06 
1 1 1 -6  27 13 o 35.81516 1.796378  181.1201       17.91789 16.47217      74.2   216.3713       23.49455 132.1150       27.70138 39.06417 2.161092 30.15378 3.344296 8.910395       3.981788 0.06 
1 1 1 -6  27 14 o 28.37974 1.933841  114.2640       15.24185 13.41986      -153.9 127.0728       18.46067 86.83416       27.01501 29.86238 2.228721 24.02477 4.176226 5.837605       4.733715 0.04 
1 1 1 -6  27 15 o 34.47788 1.915530  168.6214       18.37933 18.38028      141.9  209.1143       23.32356 102.2814       29.85330 38.32124 2.187521 25.99565 4.257627 12.32559       4.786715 0.07 
1 1 1 -6  27 16 o 36.38563 1.875386  187.9933       19.00043 4.869403      -155.4 208.5414       23.99789 153.4710       31.10543 38.19060 2.259178 32.20554 3.513900 5.985054       4.177485 0.02 
1 1 1 -6  27 17 o 34.40657 1.905746  168.6633       18.24808 22.36670      19.1   191.5449       22.92049 129.0523       30.15698 36.53272 2.256608 29.24282 3.779418 7.289907       4.401849 0.08 
1 1 1 -6  27 18 o 14.65055 4.924337  33.71814       23.80833 7.344841      -10.8  0.000000       0.000000 33.71814       23.80833 ?        ?        14.65055 4.924337 ?              ?        0.01 
1 1 1 -6  27 19 o 19.88575 2.435971  58.24224       13.25165 5.255931      -144.2 77.68741       16.24789 19.60911       22.90188 22.93655 2.580170 12.20954 4.722179 10.72701       5.381102 0.01 
1 1 1 -6  27 20 o 6.443364 2.776819  0.2110431      9.075452 13.62610      111.7  -3.267531      10.16533 13.87380       20.14605 6.264585 2.808330 10.89005 4.361448 -4.625467      5.187383 0.01 
1 1 1 -6  27 21 o 7.069460 2.926079  3.267257       9.432085 9.828937      30.9   1.696977       10.72386 8.632643       19.82272 7.148998 3.048324 10.00708 4.199486 -2.858081      5.189216 0.01 
1 1 1 -6  27 22 o 6.609206 2.869060  0.3282041      9.829884 9.780725      -65.1  1.440311       12.27702 -1.658149      16.40771 7.443841 3.218917 8.009267 3.580823 -0.5654259     4.814948 0.01 
1 1 1 -6  27 23 o 8.156262 3.423889  5.461799       13.18336 12.82851      -134.6 5.461799       13.18336 0.000000       0.000000 8.156262 3.423889 ?        ?        ?              ?        0.01 
1 1 1 -6  27 24 o 11.07104 4.700371  18.49182       25.30713 7.439155      93.5   0.000000       0.000000 18.49182       25.30713 ?        ?        11.07104 4.700371 ?              ?        0.01 
1 1 1 -6  27 25 o 13.88425 5.310223  45.56592       28.73567 4.938190      -15.8  0.000000       0.000000 45.56592       28.73567 ?        ?        13.88425 5.310223 ?              ?        0.01 
1 1 1 -6  28 1  o 36.83887 1.473046  190.4553       15.13062 12.53506      46.8   221.7185       29.30835 179.0953       17.66701 39.55617 2.667556 35.68341 1.777688 3.872761       3.205624 0.03 
1 1 1 -6  28 2  o 40.03696 2.296646  226.3050       25.58232 27.79762      -147.2 243.2983       29.82047 178.9408       49.78521 41.46040 2.587260 34.76691 5.292090 6.693497       5.890682 0.07 
1 1 1 -6  28 3  o 58.94164 1.628242  487.5226       26.78772 25.74620      -39.5  0.000000       0.000000 487.5226       26.78772 ?        ?        58.94164 1.628242 ?              ?        0.10 
1 1 1 -6  28 4  o 79.20161 1.403876  878.8480       31.06516 36.62691      65.6   913.6100       58.88613 865.4427       36.56762 80.42020 2.624334 78.54858 1.666278 1.871613       3.108635 0.19 
1 1 1 -6  28 5  o 63.66309 1.345169  567.7763       23.92630 31.02246      132.9  644.9125       44.89388 537.1747       28.27682 67.60723 2.380463 61.86050 1.637527 5.746735       2.889307 0.14 
1 1 1 -6  28 6  o 16.72793 2.158502  40.02699       9.853098 8.754227      82.3   41.42183       13.30475 38.33287       14.66280 16.86778 2.929400 16.12706 3.363299 0.7407188      4.460176 0.01 
1 1 1 -6  28 7  o 56.85353 1.297948  452.8945       20.61701 21.89900      69.1   499.5541       26.56824 382.2661       32.68750 59.64378 1.595796 52.02856 2.254035 7.615219       2.761746 0.09 
1 1 1 -6  28 8  o 37.26589 1.438450  195.0696       14.94861 10.10076      125.4  244.2532       23.53958 161.8303       19.35149 41.59940 2.031497 33.83596 2.056748 7.763435       2.890881 0.03 
1 1 1 -6  28 9  o 7.812651 2.030929  8.921846       4.473475 28.56933      -77.1  8.526638       4.748953 12.03488       13.32835 7.664551 2.137490 10.04039 3.660371 -2.375838      4.238770 0.02 
1 1 1 -6  28 10 f 22.83008 1.266381  73.31615       8.045956 18.55817      59.5   109.0621       10.57561 24.19100       12.39779 27.84559 1.363518 12.75827 3.411931 15.08733       3.674297 0.04 
1 1 1 -6  28 11 o 5.835515 2.018258  4.347963       4.004170 23.19023      54.0   7.438360       7.476981 3.105246       4.741387 7.743796 2.751834 5.644207 2.157439 2.099590       3.496732 0.01 
1 1 1 -6  28 12 o 15.51227 2.292342  34.84721       9.636094 33.58521      177.5  34.39406       10.90184 36.46581       20.60387 15.32523 2.641494 15.49006 4.496896 -0.1648273     5.215321 0.05 
1 1 1 -6  28 13 o 12.07947 2.801612  21.73261       9.271318 19.09126      -9.8   21.73261       9.271318 0.000000       0.000000 12.07947 2.801612 ?        ?        ?              ?        0.02 
1 1 1 -6  28 14 o 6.602573 2.590482  3.809329       6.971008 24.58862      -137.3 5.549646       7.364467 -11.18436      21.61630 7.168433 2.700602 8.752852 3.992053 -1.584419      4.819724 0.02 
1 1 1 -6  28 15 f 13.51196 2.635265  27.12732       9.590963 17.37591      95.9   26.23955       10.50247 31.58602       23.53673 13.21302 2.922566 14.48274 4.896222 -1.269725      5.702138 0.03 
1 1 1 -6  28 16 o 2.888679 1.455948  -17.26189      5.448638 9.188613      -42.4  -16.92776      5.606024 -22.96336      23.15729 2.984178 1.500516 8.105414 3.838603 -5.121236      4.121458 0.00 
1 1 1 -6  28 17 o 7.246514 2.802018  5.364611       8.062189 7.528379      29.0   9.794954       8.609950 -26.16810      22.97008 8.495827 2.958343 7.795742 3.728571 0.7000852      4.759625 0.01 
1 1 1 -6  28 18 o 14.26797 2.819015  31.04512       10.83883 5.093530      129.8  22.91664       12.44086 56.65016       22.08049 12.08063 3.490539 18.54555 4.338977 -6.464917      5.568715 0.01 
1 1 1 -6  28 19 o 10.48845 3.189917  17.10154       10.17816 17.94888      -145.1 29.60066       11.74776 -20.52305      20.38220 13.71791 3.133993 7.424399 3.540298 6.293506       4.728173 0.03 
1 1 1 -6  28 20 f 8.609900 3.821341  -0.5247598     18.33731 4.041996      -48.6  0.000000       0.000000 -0.5247598     18.33731 ?        ?        8.609900 3.821341 ?              ?        0.00 
1 1 1 -6  28 21 o 9.891374 3.239435  15.46357       10.32023 14.14281      -48.5  24.23435       12.69416 -1.634640      17.72394 12.05594 3.538169 8.246590 3.701637 3.809350       5.120621 0.02 
1 1 1 -6  28 22 o 10.50600 3.362250  18.30887       11.15608 24.17391      84.0   34.05031       14.35827 -5.670440      17.72140 14.04969 3.631581 7.725542 3.557213 6.324149       5.083517 0.04 
1 1 1 -6  28 23 o 10.16259 4.493050  10.38124       25.11099 4.951377      -54.7  0.000000       0.000000 10.38124       25.11099 ?        ?        10.16259 4.493050 ?              ?        0.01 
1 1 1 -6  29 1  o 30.00392 1.877431  127.1559       15.65924 8.529082      -65.3  0.000000       0.000000 127.1559       15.65924 ?        ?        30.00392 1.877431 ?              ?        0.02 
1 1 1 -6  29 2  o 43.61296 1.399074  267.0609       17.02569 28.61310      -16.4  304.2184       31.22961 251.3463       20.30929 46.32470 2.421327 42.25315 1.724003 4.071552       2.972374 0.11 
1 1 1 -6  29 3  o 50.06564 1.370815  351.8050       19.15670 13.73224      101.3  419.9474       35.52711 323.8705       22.74686 54.46594 2.340121 47.97415 1.699770 6.491787       2.892298 0.06 
1 1 1 -6  29 4  o 27.62098 2.283419  108.4947       17.46391 10.86250      -169.9 106.6388       19.09262 118.0016       43.21177 27.32738 2.529370 27.63614 5.782491 -0.3087616     6.311491 0.03 
1 1 1 -6  29 5  o 33.68504 1.449665  159.5594       13.61124 9.267186      -15.9  172.9824       21.76626 150.9397       17.44238 34.92004 2.242852 32.67905 1.918848 2.240990       2.951671 0.03 
1 1 1 -6  29 6  o 44.76598 1.612114  282.0586       20.13006 17.60359      -114.1 324.2704       29.13073 243.4799       27.84892 47.85711 2.184443 41.39014 2.418785 6.466965       3.259190 0.07 
1 1 1 -6  29 7  o 33.00687 2.331497  155.0525       21.36222 4.366018      -15.3  0.000000       0.000000 155.0525       21.36222 ?        ?        33.00687 2.331497 ?              ?        0.01 
1 1 1 -6  29 8  o 20.25105 1.406886  57.87433       7.910586 18.91241      42.0   66.56700       9.070354 30.25346       16.16838 21.71064 1.504652 14.19394 3.938646 7.516698       4.216267 0.04 
1 1 1 -6  29 9  o 21.18139 1.281765  63.21076       7.549817 11.04133      -22.4  69.38380       9.008513 48.64310       13.83881 22.16783 1.462692 18.25029 2.803581 3.917547       3.162204 0.02 
1 1 1 -6  29 10 o 18.83278 1.529147  50.24641       7.976728 3.592904      3.4    67.81416       11.27399 32.63618       11.28761 21.83159 1.866218 14.86290 2.821406 6.968698       3.382766 0.01 
1 1 1 -6  29 11 o 31.96854 1.180146  143.6764       10.52260 10.46127      -131.5 175.5988       20.28531 131.9245       12.30803 35.12371 2.076407 30.58240 1.444559 4.541313       2.529470 0.04 
1 1 1 -6  29 12 o 30.77423 1.815907  134.5128       15.54379 20.58746      -94.3  166.9668       20.28939 88.40175       24.18452 34.19475 2.134371 24.27007 3.682046 9.924677       4.255937 0.07 
1 1 1 -6  29 13 o 25.57725 1.924111  93.43033       13.64894 4.903880      -137.7 109.1214       16.67157 61.53482       23.76921 27.56970 2.182165 19.79447 4.410813 7.775229       4.921090 0.01 
1 1 1 -6  29 14 o 26.48297 1.919170  100.3739       14.10374 17.18462      175.9  107.5554       17.03432 84.71919       25.14993 27.29785 2.253555 23.41360 3.987428 3.884249       4.580185 0.06 
1 1 1 -6  29 15 o 31.07961 2.257026  139.8297       19.46495 29.29135      31.7   139.8297       19.46495 0.000000       0.000000 31.07961 2.257026 ?        ?        ?              ?        0.12 
1 1 1 -6  29 16 o 6.416804 2.605715  2.894015       7.300889 3.135195      -59.3  5.626035       7.789598 -16.85213      20.94181 7.212600 2.763223 7.914247 3.717993 -0.7016463     4.632372 0.00 
1 1 1 -6  29 17 o 5.914599 2.532529  0.3910364      7.457623 10.15371      178.1  2.618226       8.103567 -11.93206      19.06153 6.582134 2.717113 7.792615 3.623268 -1.210481      4.528883 0.01 
1 1 1 -6  29 18 f 9.841182 3.026186  14.97457       9.127685 13.31586      -86.3  18.69616       10.38008 2.283443       19.16844 10.88007 3.201185 9.127085 3.983620 1.752984       5.110461 0.02 
1 1 1 -6  29 19 o 13.72576 2.932335  29.76778       10.90351 3.744712      -75.7  49.82459       13.76617 -3.996766      17.86129 17.91379 2.845568 8.094116 3.666873 9.819674       4.641467 0.01 
1 1 1 -6  29 20 o 13.97171 2.848674  31.04661       10.74249 14.16121      49.5   42.01384       13.76475 13.95902       17.18147 16.09346 3.174138 10.09798 4.033324 5.995480       5.132529 0.03 
1 1 1 -6  29 21 o 8.547652 3.698872  5.017315       16.23419 5.087067      -33.4  0.000000       0.000000 5.017315       16.23419 ?        ?        8.547652 3.698872 ?              ?        0.01 
1 1 1 -6  29 22 o 8.973645 4.176366  -3.429857      25.41948 9.240873      -96.1  0.000000       0.000000 -3.429857      25.41948 ?        ?        8.973645 4.176366 ?              ?        0.01 
1 1 1 -6  29 23 o 8.302233 3.944270  -9.453114      24.82890 9.140975      113.3  0.000000       0.000000 -9.453114      24.82890 ?        ?        8.302233 3.944270 ?              ?        0.01 
1 1 1 -6  30 1  o 8.578966 2.971181  9.597338       8.679204 11.85666      -158.5 22.51560       14.76097 2.771224       10.73000 12.41890 3.853450 7.584647 3.128332 4.834251       4.963420 0.01 
1 1 1 -6  30 2  o 55.63175 1.361727  434.6597       21.16527 20.02884      150.7  486.7876       39.61917 413.8418       25.03737 58.48570 2.429919 54.18945 1.655667 4.296246       2.940364 0.11 
1 1 1 -6  30 3  o 64.01385 1.373171  575.6150       24.55892 15.33780      -161.4 721.6832       48.52066 525.3043       28.47599 71.21381 2.442277 61.04916 1.671079 10.16465       2.959260 0.10 
1 1 1 -6  30 4  o 44.42908 1.371525  277.5765       17.00440 2.288850      60.3   341.6489       30.50828 248.7013       20.48071 49.03733 2.232651 41.96442 1.750684 7.072906       2.837187 0.01 
1 1 1 -6  30 5  o 32.94867 2.279291  154.8210       20.85276 19.15987      -21.8  154.8210       20.85276 0.000000       0.000000 32.94867 2.279291 ?        ?        ?              ?        0.07 
1 1 1 -6  30 6  o 13.23798 2.399639  25.67212       8.548489 23.18702      -70.8  37.33503       11.27259 9.887437       13.11408 15.97570 2.615991 9.500340 3.598270 6.475365       4.448703 0.03 
1 1 1 -6  30 7  o 15.46770 1.549172  34.02940       6.604774 4.248343      -26.5  39.28336       7.509743 16.08606       13.87820 16.61332 1.639261 10.88169 3.757684 5.731628       4.099679 0.01 
1 1 1 -6  30 8  o 35.82407 1.153977  180.3521       11.53495 11.91244      0.2    215.8307       15.73848 139.1760       16.95515 39.12954 1.442085 31.28536 1.949455 7.844179       2.424868 0.05 
1 1 1 -6  30 9  o 36.22664 1.355723  184.9486       13.69755 5.023069      -33.1  282.2566       24.67708 141.6169       16.46731 44.55291 1.987474 31.56205 1.875902 12.99085       2.732959 0.02 
1 1 1 -6  30 10 o 23.19569 1.164462  75.79974       7.522329 25.90116      -143.4 88.57892       9.927837 58.57308       11.52667 25.02917 1.425598 20.18540 2.073323 4.843775       2.516148 0.07 
1 1 1 -6  30 11 o 6.582908 2.072931  6.121067       4.255198 22.79537      -23.7  9.961100       7.462522 4.270996       5.179792 8.415688 2.754568 6.138284 2.274387 2.277404       3.572181 0.02 
1 1 1 -6  30 12 f 8.037357 3.694886  -10.95675      19.01341 20.90612      96.5   0.000000       0.000000 -10.95675      19.01341 ?        ?        8.037357 3.694886 ?              ?        0.02 
1 1 1 -6  30 13 f 35.76677 1.788179  182.7518       17.81238 9.167688      98.4   240.0518       24.14436 114.3203       26.38559 40.82347 2.124181 27.37473 3.532138 13.44874       4.121667 0.04 
1 1 1 -6  30 14 o 24.88009 1.936936  89.33037       13.35812 0.7241138     2.7    107.1735       16.58133 56.33687       22.54749 27.14047 2.205707 18.49056 4.423897 8.649910       4.943279 0.00 
1 1 1 -6  30 15 o 10.69105 2.716237  17.58931       8.128286 1.321526      -42.7  19.80380       9.016936 7.986550       18.77678 11.31023 2.853955 9.872529 4.110988 1.437701       5.004526 0.00 
1 1 1 -6  30 16 o 7.554910 2.800260  7.182897       7.853245 6.188321      -177.2 6.741312       8.190103 12.22221       27.66736 7.514686 2.844197 11.45259 4.890218 -3.937903      5.657180 0.01 
1 1 1 -6  30 17 o 5.060551 2.320948  -4.390446      7.442099 21.71974      -87.3  -4.390446      7.442099 0.000000       0.000000 5.060551 2.320948 ?        ?        ?              ?        0.01 
1 1 1 -6  30 18 o 13.98812 2.882566  31.05071       10.89062 5.401431      60.4   50.20654       13.83166 -0.1969030     17.66576 17.89262 2.863387 8.375307 3.731942 9.517311       4.703868 0.01 
1 1 1 -6  30 19 o 10.43670 3.085963  17.85484       9.626501 14.98375      86.6   20.56768       11.58675 11.80920       17.29700 11.06468 3.410820 9.692447 3.982105 1.372230       5.243172 0.03 
1 1 1 -6  30 20 o 6.739804 2.916139  1.578328       10.08754 11.09726      162.9  -0.6155028     13.29334 4.556687       15.48892 7.212117 3.223866 8.301973 3.602681 -1.089856      4.834523 0.01 
1 1 1 -6  30 21 o 7.544262 3.460347  -2.976166      16.54715 3.236378      -139.0 0.000000       0.000000 -2.976166      16.54715 ?        ?        7.544262 3.460347 ?              ?        0.00 
1 1 1 -6  30 22 o 8.585677 4.026798  -3.240795      24.39156 15.88969      -21.1  0.000000       0.000000 -3.240795      24.39156 ?        ?        8.585677 4.026798 ?              ?        0.02 
1 1 1 -6  31 1  o 9.564499 2.905293  13.31886       8.446437 28.63756      116.4  -4.060065      13.74138 23.87229       10.70819 7.424619 3.300900 12.60046 3.070307 -5.175845      4.508074 0.03 
1 1 1 -6  31 2  o 30.85458 1.499272  134.4739       12.88572 21.00664      -77.6  181.2133       22.74409 112.3796       15.63753 35.57852 2.300404 28.07322 2.006963 7.505306       3.052828 0.08 
1 1 1 -6  31 3  f 20.00293 1.868827  57.14616       10.32327 3.218273      -157.3 78.26032       16.56544 43.74002       13.19982 23.22491 2.597350 17.21320 2.843930 6.011711       3.851514 0.01 
1 1 1 -6  31 4  o 13.80093 2.458618  28.02634       9.132414 21.24963      159.6  44.34370       13.19773 13.03521       12.65004 17.33364 2.822207 10.01356 3.577107 7.320080       4.556375 0.04 
1 1 1 -6  31 5  o 14.85294 2.191859  32.07876       8.822715 12.28789      7.8    40.16141       12.46236 23.95748       12.49210 16.47325 2.808391 12.57213 3.451765 3.901126       4.449915 0.02 
1 1 1 -6  31 6  o 7.032391 2.613562  5.618988       6.849444 18.44821      -140.2 11.72377       8.514517 -5.576539      11.53047 9.084526 2.940136 6.523121 2.951572 2.561405       4.166074 0.01 
1 1 1 -6  31 7  o 27.55201 1.446998  107.3859       11.09959 13.28524      42.6   122.8066       12.26102 37.36303       26.12732 29.45687 1.494690 15.48708 5.157812 13.96980       5.370021 0.04 
1 1 1 -6  31 8  o 48.67102 1.118114  333.0471       15.20433 10.86357      -54.6  448.4918       23.30047 247.4390       20.06483 56.32524 1.481932 41.73458 1.724508 14.59066       2.273774 0.07 
1 1 1 -6  31 9  o 38.50445 1.114218  208.7344       11.97388 4.731599      137.5  290.2552       17.67044 139.5218       16.28191 45.31244 1.397457 31.24186 1.873951 14.07058       2.337644 0.03 
1 1 1 -6  31 10 o 19.30933 1.547766  53.18225       8.280069 12.75901      -114.8 94.09190       13.88894 30.62571       10.31317 25.58054 1.958225 14.28541 2.682459 11.29513       3.321180 0.03 
1 1 1 -6  31 11 o 14.07075 1.529002  28.41439       5.914320 38.77631      109.5  42.89231       10.70053 22.04602       7.096859 17.07876 2.301017 12.20353 2.160522 4.875227       3.156348 0.08 
1 1 1 -6  31 12 o 26.72430 1.860026  102.9035       13.80121 12.68477      -128.1 138.2446       18.25778 55.78778       21.08094 30.85217 2.131220 18.47695 4.181538 12.37522       4.693331 0.05 
1 1 1 -6  31 13 o 26.95503 1.948342  105.3853       14.57388 9.642563      -9.9   175.4078       20.05626 27.04872       21.21355 34.72512 2.076749 12.97686 4.632639 21.74826       5.076833 0.04 
1 1 1 -6  31 14 f 16.73415 4.208445  47.52594       19.65394 4.441939      -154.4 0.000000       0.000000 47.52594       19.65394 ?        ?        16.73415 4.208445 ?              ?        0.01 
1 1 1 -6  31 15 o 15.69489 2.329389  37.09837       9.904931 13.77285      -104.6 44.42009       11.65291 18.03612       18.80248 17.10344 2.513518 11.10807 4.283377 5.995378       4.966396 0.04 
1 1 1 -6  31 16 o 7.778142 2.796038  8.388356       7.741878 3.548947      49.7   11.17950       8.813936 -1.037176      16.19689 8.670689 2.994580 7.999182 3.568292 0.6715069      4.658349 0.00 
1 1 1 -6  31 17 o 17.68563 2.319698  47.64622       11.18601 5.349933      156.8  76.57977       14.79307 9.011671       17.09406 22.41305 2.399669 9.301240 3.901289 13.11181       4.580225 0.02 
1 1 1 -6  31 18 o 26.40729 2.677970  109.5224       19.48499 4.688210      7.0    109.5224       19.48499 0.000000       0.000000 26.40729 2.677970 ?        ?        ?              ?        0.02 
1 1 1 -6  31 19 f 22.49490 2.774565  81.20052       17.06859 10.56711      134.9  94.32107       21.03344 55.89751       29.20925 23.70665 3.262011 15.34219 5.440299 8.364461       6.343308 0.04 
1 1 1 -6  31 20 o 19.45782 2.782429  61.83231       14.69603 5.913347      -32.9  188.1074       26.20767 3.913708       17.74919 34.05455 2.778630 8.371470 3.734801 25.68308       4.655053 0.02 
1 1 1 -6  31 21 o 8.751826 4.120785  -2.060588      25.98277 6.198336      -107.3 0.000000       0.000000 -2.060588      25.98277 ?        ?        8.751826 4.120785 ?              ?        0.01 
1 1 1 -6  32 1  o 15.74452 2.220107  36.20527       9.495166 5.721487      -152.4 52.49820       15.23016 25.84599       12.14422 18.72143 3.014060 12.96872 3.333554 5.752709       4.494123 0.01 
1 1 1 -6  32 2  o 37.44820 1.498052  198.6547       15.64196 24.07983      125.1  237.7601       26.52536 177.8060       19.36789 40.57458 2.349950 35.24436 1.974796 5.330215       3.069541 0.12 
1 1 1 -6  32 3  o 26.78708 1.602744  102.0417       11.94015 7.986150      -68.9  159.0033       20.28351 71.83623       14.77049 33.21951 2.197797 22.19334 2.421337 11.02617       3.270044 0.03 
1 1 1 -6  32 4  o 12.71909 2.467350  24.12024       8.451528 16.32977      -33.3  37.41142       12.17175 11.74631       11.74424 15.77949 2.866437 9.493886 3.439641 6.285604       4.477453 0.03 
1 1 1 -6  32 5  o 34.70779 1.475569  170.7935       14.27596 0.9566582     0.8    228.7845       23.43838 136.5914       18.00008 39.88323 2.110940 30.79317 2.104886 9.090067       2.981042 0.00 
1 1 1 -6  32 6  o 24.67401 2.435737  88.99542       16.57239 13.87968      140.8  0.000000       0.000000 88.99542       16.57239 ?        ?        24.67401 2.435737 ?              ?        0.05 
1 1 1 -6  32 7  o 20.37904 1.734132  59.59081       9.779935 4.746403      174.8  97.07107       14.30183 26.67033       13.40366 25.94708 1.987981 13.04131 3.573449 12.90577       4.089206 0.01 
1 1 1 -6  32 8  o 11.57803 1.673452  19.47364       5.256399 9.025645      -42.0  19.68854       5.866066 18.59800       11.84100 11.58866 1.875833 11.02699 3.455944 0.5616722      3.932213 0.02 
1 1 1 -6  32 9  o 22.90141 1.337312  74.54723       8.519458 29.44578      -171.8 72.91545       9.507167 81.19906       19.19514 22.59373 1.514848 23.12016 3.045590 -0.5264244     3.401527 0.11 
1 1 1 -6  32 10 o 22.58943 1.455406  72.88294       9.136568 26.19090      62.6   117.9252       16.04930 51.28660       11.11312 28.48254 2.030126 18.67138 2.170763 9.811161       2.972141 0.09 
1 1 1 -6  32 11 o 9.096142 2.763450  12.60214       7.641421 20.14103      -109.7 18.04876       8.637139 -7.018940      16.39335 10.76132 2.834052 7.552389 3.456645 3.208933       4.469927 0.03 
1 1 1 -6  32 12 o 6.074207 2.482190  2.588439       6.675333 8.731100      -21.1  3.956940       7.255007 -4.963288      17.04270 6.579608 2.623273 7.869233 3.571686 -1.289625      4.431535 0.01 
1 1 1 -6  32 13 o 9.221107 2.756630  13.19853       7.648156 12.98469      -20.4  13.94668       8.618537 10.42610       16.59089 9.466661 2.945626 9.635183 3.922305 -0.1685219     4.905221 0.02 
1 1 1 -6  32 14 o 7.826725 2.767555  8.700746       7.554604 5.575041      -159.9 9.063531       8.640167 7.523021       15.56750 8.084826 2.947169 8.960453 3.738142 -0.8756275     4.760201 0.01 
1 1 1 -6  32 15 o 7.258131 3.279300  -2.739189      14.17125 11.02311      175.3  0.000000       0.000000 -2.739189      14.17125 ?        ?        7.258131 3.279300 ?              ?        0.01 
1 1 1 -6  32 16 o 8.125735 2.891044  9.853339       8.254900 14.82659      26.4   14.31144       9.853407 -0.6416333     15.11827 9.404818 3.167974 7.629075 3.422044 1.775743       4.663308 0.02 
1 1 1 -6  32 17 o 9.343265 3.109555  14.40226       9.496762 3.973545      150.0  23.41317       12.09907 -0.5847630E-01 15.32721 11.52772 3.472002 7.652541 3.438039 3.875177       4.886195 0.01 
1 1 1 -6  32 18 o 9.196495 3.377717  13.92980       11.38153 2.379926      -105.8 47.99126       16.12484 -19.88837      16.06715 16.32958 3.628546 6.067944 2.954208 10.26164       4.679070 0.00 
1 1 1 -6  32 19 o 8.646688 3.324381  11.85457       11.30199 5.166137      35.3   9.166656       15.41736 14.97699       16.61680 8.608236 3.662261 9.542733 3.909855 -0.9344969     5.357156 0.01 
1 1 1 -6  32 21 o 7.172071 3.521413  -22.32463      24.29963 5.374329      -148.0 0.000000       0.000000 -22.32463      24.29963 ?        ?        7.172071 3.521413 ?              ?        0.01 
1 1 1 -6  33 1  o 12.63496 2.697776  24.35091       9.233621 9.347382      5.3    23.48956       14.47515 24.94188       11.98979 12.20330 3.820546 12.59313 3.349704 -0.3898220     5.081052 0.02 
1 1 1 -6  33 2  o 14.69949 2.446803  32.32191       9.695668 22.61603      -170.7 64.31937       15.55802 12.00420       12.39749 20.69846 2.758978 9.533957 3.521165 11.16450       4.473316 0.05 
1 1 1 -6  33 3  o 15.98063 2.706229  38.61210       11.65206 11.66928      52.3   43.99995       14.26715 27.81980       20.19233 16.87781 3.141158 13.18194 4.533399 3.695867       5.515304 0.03 
1 1 1 -6  33 4  o 17.73314 2.805614  47.67180       13.43833 13.47395      68.8   0.000000       0.000000 47.67180       13.43833 ?        ?        17.73314 2.805614 ?              ?        0.04 
1 1 1 -6  33 5  o 24.15774 1.670348  83.84538       11.20448 3.386364      16.6   107.2308       16.97582 65.79417       14.91460 27.03227 2.268604 20.97003 2.601419 6.062243       3.451658 0.01 
1 1 1 -6  33 6  o 13.57017 2.204637  27.44217       8.071976 11.44864      -154.5 39.35933       11.78368 16.90618       11.07981 16.07834 2.720088 10.46942 3.350756 5.608923       4.315836 0.03 
1 1 1 -6  33 7  o 18.19275 1.815378  48.11796       9.104276 11.16632      10.0   79.10060       13.05897 18.81825       12.69934 23.26323 2.029521 10.96276 3.593662 12.30047       4.127149 0.03 
1 1 1 -6  33 8  o 15.32395 1.438331  33.76588       6.086023 26.52725      167.9  34.69001       6.938889 30.68448       12.67056 15.47278 1.629572 13.82220 3.322288 1.650573       3.700419 0.07 
1 1 1 -6  33 9  o 13.84174 1.568831  27.79190       5.960189 20.95444      -18.6  35.44265       6.906207 5.463006       11.79836 15.63890 1.603276 8.020764 3.291342 7.618131       3.661069 0.05 
1 1 1 -6  33 10 o 21.82673 1.825441  69.53075       11.03000 4.543580      104.3  142.6370       17.13280 17.78199       14.41455 31.20487 1.975285 10.68520 3.818287 20.51966       4.298961 0.02 
1 1 1 -6  33 11 o 19.09228 1.442629  52.52091       7.638317 21.31989      3.2    59.86972       12.96659 48.61559       9.452462 19.89740 2.379611 18.16834 1.889749 1.729065       3.038700 0.08 
1 1 1 -6  33 12 f 10.26926 2.775226  16.86303       8.150216 1.638061      -118.6 21.33157       9.746737 6.474585       14.86112 11.45125 3.008136 8.626053 3.629025 2.825199       4.713672 0.00 
1 1 1 -6  33 13 o 9.699894 2.867721  15.20130       8.313511 14.53059      167.1  14.51769       9.812833 16.93977       15.64863 9.503728 3.160820 10.32220 3.925729 -0.8184757     5.040052 0.03 
1 1 1 -6  33 14 o 9.480426 2.795946  14.61946       7.910598 1.639165      77.4   4.388536       9.209409 43.41225       15.44956 7.019576 2.897026 15.78959 3.584392 -8.770017      4.608755 0.00 
1 1 1 -6  33 15 o 10.37562 3.131677  18.31754       9.835865 3.596437      16.0   36.62843       12.36991 -13.16394      16.21956 14.75929 3.098637 6.614995 3.155398 8.144297       4.422452 0.01 
1 1 1 -6  33 16 o 7.565998 3.026638  7.143863       9.690132 7.008132      8.8    14.39547       12.54639 -3.576994      15.25515 9.345589 3.524022 7.177461 3.303241 2.168128       4.830128 0.01 
1 1 1 -6  33 17 o 8.234748 3.596561  6.180872       15.64717 4.926709      61.4   0.000000       0.000000 6.180872       15.64717 ?        ?        8.234748 3.596561 ?              ?        0.01 
1 1 1 -6  33 18 o 8.287416 3.263290  10.55162       11.09701 8.383270      -136.8 17.21231       14.60600 1.457433       17.06688 9.707687 3.766603 7.823171 3.559955 1.884517       5.182719 0.01 
1 1 1 -6  33 19 o 7.885139 3.793848  -9.382455      24.58791 9.836725      37.6   0.000000       0.000000 -9.382455      24.58791 ?        ?        7.885139 3.793848 ?              ?        0.01 
1 1 1 -6  33 20 o 10.42812 4.599312  25.53296       26.16147 4.913759      -101.2 0.000000       0.000000 25.53296       26.16147 ?        ?        10.42812 4.599312 ?              ?        0.01 
1 1 1 -6  34 1  o 16.17583 2.391840  39.41304       10.48411 8.545890      100.6  57.34889       16.72960 27.81374       13.45365 19.04079 3.262065 13.02081 3.585002 6.019989       4.846990 0.02 
1 1 1 -6  34 2  o 10.00875 4.810865  -29.75344      39.31295 17.05494      16.8   0.000000       0.000000 -29.75344      39.31295 ?        ?        10.00875 4.810865 ?              ?        0.02 
1 1 1 -6  34 3  o 18.59025 2.117929  51.15787       10.80442 6.277096      127.1  74.65096       16.76300 34.46221       14.13135 22.08741 2.777698 14.51307 3.521373 7.574341       4.485050 0.02 
1 1 1 -6  34 4  o 10.50511 2.866789  17.38986       8.646943 6.205538      -75.7  24.59719       12.37102 10.50508       12.09104 12.26572 3.460444 9.006330 3.444569 3.259390       4.882595 0.01 
1 1 1 -6  34 5  o 8.866275 2.757334  12.06353       7.553025 11.95137      -139.9 14.82325       10.42493 9.014249       10.95819 9.783689 3.258018 8.501918 3.272208 1.281771       4.617579 0.02 
1 1 1 -6  34 6  f 7.485307 2.675854  7.689240       7.079973 14.21837      84.7   4.304509       9.189692 12.63216       11.10532 7.143456 2.914946 9.286150 3.347412 -2.142694      4.438702 0.02 
1 1 1 -6  34 7  o 12.97217 2.326720  25.70918       8.122905 4.161297      147.1  61.72215       11.31190 -12.63048      11.67159 20.42569 2.008137 5.613572 2.677431 14.81212       3.346827 0.01 
1 1 1 -6  34 8  o 10.95767 2.444241  18.70290       7.292499 11.81248      -85.2  23.68053       8.486266 4.649452       14.25925 12.31333 2.550736 8.280667 3.522432 4.032665       4.348998 0.02 
1 1 1 -6  34 9  o 12.65408 1.614146  23.52943       5.576959 10.11773      73.4   24.78074       6.340886 19.25471       11.71986 12.91378 1.806843 10.75563 3.446572 2.158153       3.891470 0.03 
1 1 1 -6  34 10 o 5.814451 2.363718  2.766768       6.015535 8.188854      -76.4  0.2742358      7.113991 9.020762       11.26864 5.645933 2.445867 8.378760 3.291714 -2.732827      4.100933 0.01 
1 1 1 -6  34 11 o 7.024509 2.261173  7.441831       5.040441 7.885695      116.3  12.69391       8.495185 4.588357       6.261729 8.914683 2.940088 6.340627 2.464535 2.574056       3.836411 0.01 
1 1 1 -6  34 12 o 12.03329 2.859114  23.95212       9.469417 1.238153      54.6   35.06246       11.43844 -0.2477469     16.88144 14.59644 2.907026 7.918296 3.578217 6.678147       4.610253 0.00 
1 1 1 -6  34 13 o 17.01256 3.218796  49.28988       14.73917 16.05988      -123.6 49.28988       14.73917 0.000000       0.000000 17.01256 3.218796 ?        ?        ?              ?        0.06 
1 1 1 -6  34 14 o 13.56328 2.895533  30.91442       10.63846 4.692665      83.9   43.98085       14.20526 14.22582       16.05391 15.85584 3.313546 9.478582 3.858401 6.377261       5.085946 0.01 
1 1 1 -6  34 15 o 9.198735 3.217395  14.66055       10.19030 11.50023      35.7   13.57620       13.08784 16.32996       16.23925 9.059215 3.550936 9.673356 3.901280 -0.6141415     5.275332 0.02 
1 1 1 -6  34 16 o 6.189488 2.742322  0.4812929      9.403176 4.223600      -53.2  -2.051039      12.00521 4.500810       15.12503 6.487704 2.965076 7.845071 3.476811 -1.357368      4.569452 0.00 
1 1 1 -6  34 17 o 14.35439 3.222720  37.37865       12.60716 8.658505      -171.9 51.50515       17.85356 23.32894       17.80497 15.87465 4.021467 10.49136 4.132808 5.383297       5.766480 0.03 
1 1 1 -6  34 18 o 8.956982 4.201993  7.423081       26.58850 0.1991929     63.8   0.000000       0.000000 7.423081       26.58850 ?        ?        8.956982 4.201993 ?              ?        0.00 
1 1 1 -6  35 1  o 8.489713 3.158108  10.15404       10.00541 9.877395      -95.6  16.30137       15.86644 6.095644       12.89180 10.30547 3.944770 8.192978 3.408567 2.112495       5.213400 0.02 
1 1 1 -6  35 2  o 17.21312 2.399658  45.41626       11.22710 8.321194      62.1   67.58499       18.20537 31.81119       14.26197 20.30554 3.323933 13.57776 3.671943 6.727779       4.952949 0.03 
1 1 1 -6  35 3  o 7.226780 2.875647  5.625571       8.701321 5.121672      -55.6  5.683327       12.44936 5.570410       12.16656 8.024413 3.344889 7.950251 3.309746 0.7416248E-01  4.705603 0.01 
1 1 1 -6  35 4  o 18.78861 2.496617  54.53636       12.78156 10.75396      68.2   58.47563       15.34647 45.61623       23.09332 19.10411 2.971808 15.16800 4.835662 3.936106       5.675850 0.04 
1 1 1 -6  35 5  f 19.44766 1.828362  55.95615       9.817830 10.10238      -59.5  85.57455       15.69870 36.93092       12.58194 23.62564 2.412122 14.99247 3.105965 8.633173       3.932601 0.04 
1 1 1 -6  35 6  o 14.04093 2.416715  30.71635       9.138589 12.83788      151.6  47.93397       11.99331 6.880613       14.11130 17.53157 2.520935 8.438266 3.542308 9.093308       4.347765 0.04 
1 1 1 -6  35 7  o 15.92537 2.032486  38.34540       8.837512 7.233688      -28.6  78.24123       12.73367 1.270761       12.27519 22.83069 2.017016 7.228951 3.170679 15.60174       3.757866 0.02 
1 1 1 -6  35 8  o 16.97235 1.865095  43.12976       8.698539 8.245983      16.7   67.35583       12.22918 18.32131       12.37530 21.06477 2.106134 10.31730 3.548991 10.74748       4.126881 0.03 
1 1 1 -6  35 9  o 14.59200 2.095431  32.66188       8.298032 18.23663      -116.6 68.86450       12.90499 7.142054       10.83494 21.16840 2.214761 7.806465 3.172741 13.36194       3.869296 0.06 
1 1 1 -6  35 10 o 14.14579 3.244578  34.62575       12.54982 12.07824      119.9  0.000000       0.000000 34.62575       12.54982 ?        ?        14.14579 3.244578 ?              ?        0.04 
1 1 1 -6  35 11 o 8.176384 2.325030  10.71782       5.562375 4.386615      -12.1  25.17011       11.31397 6.111108       6.387662 11.90889 3.290989 6.706397 2.517570 5.202498       4.143521 0.01 
1 1 1 -6  35 12 o 7.549336 2.993798  7.675064       9.400377 6.940506      -147.6 8.322560       11.49726 6.369324       16.32691 7.972104 3.257649 8.335617 3.656371 -0.3635135     4.897073 0.01 
1 1 1 -6  35 13 o 22.27759 2.341596  78.92992       14.35678 8.844824      19.3   156.8835       21.12457 12.01817       19.57137 31.30810 2.434130 9.213794 4.023294 22.09431       4.702328 0.05 
1 1 1 -6  35 14 o 16.40239 2.918184  46.21745       12.88288 5.465061      -13.6  85.34538       17.69834 2.119336       18.78881 22.38807 2.897350 8.041708 3.688059 14.34636       4.690034 0.02 
1 1 1 -6  35 15 o 18.03374 3.754636  63.36451       18.30178 6.847096      170.4  63.36451       18.30178 0.000000       0.000000 18.03374 3.754636 ?        ?        ?              ?        0.03 
1 1 1 -6  35 16 o 8.581824 3.260281  13.14788       10.78587 2.736074      -131.3 7.973081       13.91956 20.92387       17.06304 7.918631 3.425860 9.922480 3.999979 -2.003849      5.266531 0.01 
1 1 1 -6  35 17 o 7.372137 3.443770  -0.8823026     17.54270 5.016686      26.5   0.000000       0.000000 -0.8823026     17.54270 ?        ?        7.372137 3.443770 ?              ?        0.01 
1 1 1 -6  36 1  o 6.743482 2.925889  1.695535       10.21269 3.579668      99.9   3.385933       17.89869 0.8795415      12.43570 8.457289 3.763211 7.150287 3.161538 1.307002       4.914985 0.00 
1 1 1 -6  36 2  o 9.788679 3.236690  16.21681       10.29351 9.726902      -83.0  34.39406       17.34171 6.328680       12.79042 13.30991 4.183877 8.005224 3.367212 5.304687       5.370563 0.02 
1 1 1 -6  36 3  o 5.974318 2.654013  -0.7488766     8.865537 7.952706      -49.6  -14.25415      12.93218 11.22589       12.17737 5.704059 2.746217 8.756626 3.427302 -3.052567      4.391823 0.01 
1 1 1 -6  36 4  f 13.13075 3.046676  29.19632       10.96056 3.070121      153.0  63.97562       16.77913 3.310058       14.47583 19.45711 3.197578 7.839705 3.440732 11.61740       4.697141 0.01 
1 1 1 -6  36 5  o 16.46912 2.200866  42.00610       9.873591 14.03983      155.6  59.52597       16.33072 31.91197       12.39579 18.67041 3.248615 13.50232 3.311543 5.168091       4.638945 0.05 
1 1 1 -6  36 6  o 6.783999 2.919833  2.603451       10.00937 11.59768      -18.9  7.127075       11.94604 -8.055264      18.33720 7.919650 3.286840 7.364318 3.465721 0.5553322      4.776457 0.01 
1 1 1 -6  36 7  o 5.720853 2.490923  0.6142253      7.456219 8.858179      16.3   -5.778813      10.01072 8.579883       11.17436 5.606583 2.613196 8.028843 3.236852 -2.422260      4.160049 0.01 
1 1 1 -6  36 8  o 8.848095 3.333559  12.88359       11.22144 15.42915      166.7  0.000000       0.000000 12.88359       11.22144 ?        ?        8.848095 3.333559 ?              ?        0.03 
1 1 1 -6  36 9  o 15.35409 2.103790  36.78197       8.787730 6.865291      43.2   88.70650       15.52850 12.31836       10.65868 23.60147 2.387748 8.640985 3.250326 14.96048       4.033109 0.03 
1 1 1 -6  36 10 o 8.632624 2.649224  12.54231       6.999664 3.702149      27.6   37.39232       13.20447 2.830230       8.254940 14.30737 3.360834 6.290768 2.678179 8.016603       4.297423 0.01 
1 1 1 -6  36 11 o 9.133810 2.302709  13.68894       5.873811 3.466791      -131.8 37.12495       13.94182 8.631281       6.476678 13.94981 3.564442 7.360705 2.565637 6.589110       4.391781 0.01 
1 1 1 -6  36 12 o 9.804195 3.999322  19.09777       17.29152 9.054798      -40.0  0.000000       0.000000 19.09777       17.29152 ?        ?        9.804195 3.999322 ?              ?        0.02 
1 1 1 -6  36 13 o 14.64159 3.160255  39.18795       12.54823 9.696546      148.2  81.44955       17.54176 -5.099554      17.95729 21.47192 3.006369 7.148522 3.383901 14.32340       4.526482 0.04 
1 1 1 -6  36 14 o 6.678627 2.945728  2.775836       10.73262 4.700263      67.6   14.50241       13.79811 -15.18687      17.07733 8.848436 3.586200 6.263668 3.048633 2.584768       4.706910 0.01 
1 1 1 -6  36 15 o 7.025186 3.002560  5.535747       10.44793 2.771264      -172.5 10.99808       13.46778 -2.720259      16.55740 8.216710 3.455639 7.032145 3.304339 1.184565       4.781223 0.00 
1 1 1 -6  37 1  f 11.02088 3.246417  21.90612       10.67024 11.80996      102.4  60.34715       19.24810 4.852091       12.82047 17.61526 4.002306 7.592950 3.286392 10.02231       5.178690 0.03 
1 1 1 -6  37 2  o 11.31299 3.351487  23.46912       11.34549 7.182030      -152.5 71.02248       18.95788 -3.065687      14.16143 19.72751 3.571024 6.878571 3.171793 12.84894       4.776242 0.02 
1 1 1 -6  37 3  o 11.00023 3.038362  21.34442       9.646332 5.940068      -127.9 48.54508       18.09363 10.54302       11.40187 15.49087 4.112395 8.321722 3.298088 7.169146       5.271544 0.02 
1 1 1 -6  37 4  o 6.603031 2.818204  3.278879       9.181372 10.48314      29.6   12.28141       16.23444 -0.9545996     11.13278 8.991918 3.788547 6.425840 2.904597 2.566077       4.773863 0.01 
1 1 1 -6  37 5  o 8.519922 3.099351  12.22949       9.548505 3.205107      2.1    50.81765       16.75775 -6.321894      11.61921 16.26582 3.762376 5.920716 2.777647 10.34510       4.676622 0.01 
1 1 1 -6  37 6  o 9.040953 3.400927  14.43111       11.66956 5.999970      146.5  0.000000       0.000000 14.43111       11.66956 ?        ?        9.040953 3.400927 ?              ?        0.01 
1 1 1 -6  37 7  o 9.172861 3.383247  15.21864       11.43873 11.95166      -67.4  0.000000       0.000000 15.21864       11.43873 ?        ?        9.172861 3.383247 ?              ?        0.03 
1 1 1 -6  37 8  o 5.219039 2.577192  -21.71213      13.64920 9.050139      46.3   0.000000       0.000000 -21.71213      13.64920 ?        ?        5.219039 2.577192 ?              ?        0.01 
1 1 1 -6  37 9  o 4.786197 2.306206  -10.04334      9.164441 10.83072      145.7  0.000000       0.000000 -10.04334      9.164441 ?        ?        4.786197 2.306206 ?              ?        0.01 
1 1 1 -6  37 10 o 11.96231 2.396550  23.85750       7.730254 3.221966      -43.7  72.49297       15.77200 8.480184       8.868508 20.42078 2.841264 7.429036 2.919713 12.99175       4.074004 0.01 
1 1 1 -6  37 11 o 9.633286 3.371619  18.24155       11.19179 6.124432      -97.5  40.84891       15.29058 -7.846200      16.42545 13.96421 3.812798 6.624530 3.164190 7.339683       4.954748 0.02 
1 1 1 -6  37 12 o 6.731761 2.952165  3.562661       10.63798 5.349357      119.2  17.80814       13.97990 -16.03249      16.39607 9.326426 3.665672 6.040492 2.950366 3.285934       4.705508 0.01 
1 1 1 -6  38 1  o 11.69179 3.269943  25.75895       11.09696 5.329608      61.2   32.40795       19.54783 22.59736       13.47950 11.62295 4.395187 10.52951 3.699074 1.093440       5.744634 0.02 
1 1 1 -6  38 2  o 6.028300 2.698134  0.1056360      9.343088 9.840959      -172.4 21.21699       17.35624 -8.508137      11.08649 10.01653 4.035501 5.490404 2.616109 4.526125       4.809292 0.01 
1 1 1 -6  38 3  o 13.25917 2.858507  30.90897       10.27716 1.887694      -168.4 64.94958       19.70893 18.19646       12.04425 17.61537 4.084236 9.660174 3.485550 7.955192       5.369362 0.01 
1 1 1 -6  38 4  o 10.49321 3.523037  22.09061       12.18642 7.457846      3.1    0.000000       0.000000 22.09061       12.18642 ?        ?        10.49321 3.523037 ?              ?        0.02 
1 1 1 -6  38 5  o 6.639615 2.968179  1.725339       11.27065 1.551420      154.1  0.000000       0.000000 1.725339       11.27065 ?        ?        6.639615 2.968179 ?              ?        0.00 
1 1 1 -6  38 6  o 6.069344 2.808173  -2.735714      11.23847 5.120034      -50.1  0.000000       0.000000 -2.735714      11.23847 ?        ?        6.069344 2.808173 ?              ?        0.01 
1 1 1 -6  38 7  o 10.72418 3.484397  23.37483       11.95185 2.307701      -87.9  0.000000       0.000000 23.37483       11.95185 ?        ?        10.72418 3.484397 ?              ?        0.01 
1 1 1 -6  38 8  o 7.374014 3.121685  7.242918       11.10803 6.264877      61.5   0.000000       0.000000 7.242918       11.10803 ?        ?        7.374014 3.121685 ?              ?        0.01 
1 1 1 -5  0  1  o 542.2733 7.987777  41149.39       1209.602 25.50536      0.0    41149.39       1209.602 41149.39       1209.602 542.2733 7.987777 542.2733 7.987777 0.000000       0.000000 0.24 
1 1 1 -5  0  3  o 508.0149 10.61562  36170.10       1505.236 64.11726      180.0  36170.10       1505.236 36170.10       1505.236 508.0149 10.61562 508.0149 10.61562 0.000000       0.000000 0.54 
1 1 1 -5  0  4  o 62.33768 2.256081  545.0341       39.17617 75.79166      180.0  545.0341       39.17617 545.0341       39.17617 62.33768 2.256081 62.33768 2.256081 0.000000       0.000000 0.09 
1 1 1 -5  0  5  o 372.6141 5.566016  19420.89       579.1567 110.0731      180.0  19420.89       579.1567 19420.89       579.1567 372.6141 5.566016 372.6141 5.566016 0.000000       0.000000 0.74 
1 1 1 -5  0  6  o 96.50331 1.912043  1302.612       51.50695 78.23638      0.0    1302.612       51.50695 1302.612       51.50695 96.50331 1.912043 96.50331 1.912043 0.000000       0.000000 0.21 
1 1 1 -5  0  8  o 82.93529 1.458788  961.8173       33.77842 16.91623      0.0    961.8173       33.77842 961.8173       33.77842 82.93529 1.458788 82.93529 1.458788 0.000000       0.000000 0.06 
1 1 1 -5  0  9  o 278.0703 4.247606  10814.97       329.8232 61.07219      0.0    10814.97       329.8232 10814.97       329.8232 278.0703 4.247606 278.0703 4.247606 0.000000       0.000000 0.56 
1 1 1 -5  0  10 o 117.1687 1.758998  1919.235       57.55289 154.5427      0.0    1919.235       57.55289 1919.235       57.55289 117.1687 1.758998 117.1687 1.758998 0.000000       0.000000 0.46 
1 1 1 -5  0  11 o 489.3247 7.238138  33500.79       989.0554 53.59644      0.0    33500.79       989.0554 33500.79       989.0554 489.3247 7.238138 489.3247 7.238138 0.000000       0.000000 0.42 
1 1 1 -5  0  12 o 174.3006 2.339620  4246.669       113.8882 237.7531      180.0  4246.669       113.8882 4246.669       113.8882 174.3006 2.339620 174.3006 2.339620 0.000000       0.000000 0.49 
1 1 1 -5  0  13 o 86.57915 1.538406  1048.177       37.18655 40.11765      180.0  1048.177       37.18655 1048.177       37.18655 86.57915 1.538406 86.57915 1.538406 0.000000       0.000000 0.04 
1 1 1 -5  0  14 o 360.0030 5.404437  18126.16       543.3089 322.2787      180.0  18126.16       543.3089 18126.16       543.3089 360.0030 5.404437 360.0030 5.404437 0.000000       0.000000 0.92 
1 1 1 -5  0  17 o 99.96271 2.064424  1397.920       57.60094 14.29222      180.0  1397.920       57.60094 1397.920       57.60094 99.96271 2.064424 99.96271 2.064424 0.000000       0.000000 0.03 
1 1 1 -5  0  18 o 29.17468 1.891786  120.4200       15.26945 133.6325      0.0    120.4200       15.26945 120.4200       15.26945 29.17468 1.891786 29.17468 1.891786 0.000000       0.000000 0.09 
1 1 1 -5  0  19 o 524.0450 11.04441  38805.51       1615.423 82.80581      180.0  38805.51       1615.423 38805.51       1615.423 524.0450 11.04441 524.0450 11.04441 0.000000       0.000000 0.80 
1 1 1 -5  0  20 o 163.7105 2.794323  3750.617       127.7258 124.3426      180.0  3750.617       127.7258 3750.617       127.7258 163.7105 2.794323 163.7105 2.794323 0.000000       0.000000 0.56 
1 1 1 -5  0  21 o 82.03724 1.965962  942.2682       45.00215 14.77521      0.0    942.2682       45.00215 942.2682       45.00215 82.03724 1.965962 82.03724 1.965962 0.000000       0.000000 0.04 
1 1 1 -5  0  22 o 5.715775 3.552783  2.937902       11.40739 4.339598      180.0  2.937902       11.40739 2.937902       11.40739 5.715775 3.552783 5.715775 3.552783 0.000000       0.000000 0.00 
1 1 1 -5  0  23 o 180.7195 3.034105  4573.748       153.0983 88.87907      0.0    4573.748       153.0983 4573.748       153.0983 180.7195 3.034105 180.7195 3.034105 0.000000       0.000000 0.47 
1 1 1 -5  0  24 o 7.421019 4.095170  10.64137       12.35053 24.51830      0.0    10.64137       12.35053 10.64137       12.35053 7.421019 4.095170 7.421019 4.095170 0.000000       0.000000 0.01 
1 1 1 -5  0  25 o 62.51238 3.389059  552.2910       58.79086 38.31802      0.0    552.2910       58.79086 552.2910       58.79086 62.51238 3.389059 62.51238 3.389059 0.000000       0.000000 0.07 
1 1 1 -5  0  26 f 29.77021 2.455071  126.5404       20.08953 11.33237      180.0  126.5404       20.08953 126.5404       20.08953 29.77021 2.455071 29.77021 2.455071 0.000000       0.000000 0.01 
1 1 1 -5  0  27 o 20.42092 8.018020  81.44955       43.82563 11.36183      0.0    81.44955       43.82563 81.44955       43.82563 20.42092 8.018020 20.42092 8.018020 0.000000       0.000000 0.01 
1 1 1 -5  0  28 o 67.94796 2.571091  650.2596       48.65063 17.23078      0.0    650.2596       48.65063 650.2596       48.65063 67.94796 2.571091 67.94796 2.571091 0.000000       0.000000 0.05 
1 1 1 -5  0  29 o 84.47018 2.735235  1006.231       64.39844 11.11104      0.0    1006.231       64.39844 1006.231       64.39844 84.47018 2.735235 84.47018 2.735235 0.000000       0.000000 0.05 
1 1 1 -5  0  30 o 23.17052 2.662049  78.49532       16.64362 14.29566      180.0  78.49532       16.64362 78.49532       16.64362 23.17052 2.662049 23.17052 2.662049 0.000000       0.000000 0.02 
1 1 1 -5  0  31 o 20.00404 2.870191  59.90858       15.08456 28.12426      0.0    59.90858       15.08456 59.90858       15.08456 20.00404 2.870191 20.00404 2.870191 0.000000       0.000000 0.04 
1 1 1 -5  0  32 o 12.20641 4.208043  27.76340       12.91969 6.030125      180.0  27.76340       12.91969 27.76340       12.91969 12.20641 4.208043 12.20641 4.208043 0.000000       0.000000 0.01 
1 1 1 -5  0  33 o 24.61334 2.686284  89.33582       17.91447 20.75368      180.0  89.33582       17.91447 89.33582       17.91447 24.61334 2.686284 24.61334 2.686284 0.000000       0.000000 0.04 
1 1 1 -5  0  34 o 14.54550 4.212989  37.64632       14.85370 4.669032      0.0    37.64632       14.85370 37.64632       14.85370 14.54550 4.212989 14.54550 4.212989 0.000000       0.000000 0.01 
1 1 1 -5  0  35 o 4.777845 3.233642  -5.051171      12.75294 12.52153      0.0    -5.051171      12.75294 -5.051171      12.75294 4.777845 3.233642 4.777845 3.233642 0.000000       0.000000 0.00 
1 1 1 -5  0  36 o 18.47202 3.267929  54.33586       15.29069 5.856549      180.0  54.33586       15.29069 54.33586       15.29069 18.47202 3.267929 18.47202 3.267929 0.000000       0.000000 0.01 
1 1 1 -5  0  37 o 4.888544 3.321725  -5.451578      13.72952 6.491652      180.0  -5.451578      13.72952 -5.451578      13.72952 4.888544 3.321725 4.888544 3.321725 0.000000       0.000000 0.00 
1 1 1 -5  1  1  o 668.8379 9.812554  62696.05       1833.639 161.2414      53.9   62696.05       1833.639 0.000000       0.000000 668.8379 9.812554 ?        ?        ?              ?        0.86 
1 1 1 -5  1  2  o 278.0430 3.457374  10803.93       268.5772 117.7344      -3.9   10796.63       328.7602 10818.56       465.6949 277.9208 4.233966 278.1177 5.993245 -0.1968689     7.337946 0.50 
1 1 1 -5  1  3  f 535.5424 7.885397  40153.11       1179.854 163.3765      -149.9 0.000000       0.000000 40153.11       1179.854 ?        ?        535.5424 7.885397 ?              ?        0.83 
1 1 1 -5  1  4  o 870.2997 8.996911  106131.2       2187.626 150.5532      100.0  105583.8       3076.959 106690.8       3110.860 866.7407 12.70638 871.2419 12.78000 -4.501282      18.02167 0.90 
1 1 1 -5  1  5  o 393.5068 4.779374  21652.34       525.4532 128.0774      -8.9   21503.45       903.9132 21728.33       645.7717 391.7763 8.258055 394.1006 5.864908 -2.324280      10.12880 0.76 
1 1 1 -5  1  6  o 325.4942 3.997260  14812.00       363.5102 44.99838      17.6   14896.15       447.8335 14649.46       622.3817 326.3513 4.911571 323.4500 6.887140 2.901337       8.459091 0.39 
1 1 1 -5  1  7  o 240.4829 2.632539  8082.255       176.8764 132.7670      21.9   8313.011       363.5216 8010.680       202.4579 243.7317 5.338354 239.3994 3.026919 4.332291       6.136796 0.78 
1 1 1 -5  1  8  f 357.4794 3.390099  17865.24       338.5901 95.08302      -116.9 19450.49       582.6812 17057.06       416.0403 372.7616 5.594858 349.2238 4.264035 23.53781       7.034517 0.81 
1 1 1 -5  1  9  o 280.0369 2.135380  10957.90       167.0711 151.2570      -47.6  11000.56       237.0221 10915.78       235.5333 280.5438 3.023969 279.4611 3.016617 1.082672       4.271343 0.82 
1 1 1 -5  1  10 o 451.2733 4.228497  28471.61       533.1341 61.31152      -17.1  28401.69       685.5104 28578.63       848.1122 450.5987 5.445193 451.8417 6.718250 -1.242981      8.647832 0.59 
1 1 1 -5  1  11 o 576.3089 4.890877  46435.39       787.5042 217.5233      99.9   46360.41       1111.885 46510.87       1115.522 575.6068 6.913899 576.5386 6.925306 -0.9317627     9.785799 0.87 
1 1 1 -5  1  12 o 462.7660 3.951246  29929.93       510.8653 68.55695      162.8  29737.62       717.6538 30127.50       727.3897 461.1711 5.569832 464.1814 5.608783 -3.010284      7.904522 0.38 
1 1 1 -5  1  13 o 507.2398 4.325865  35963.26       613.0517 102.2553      104.3  36761.34       885.6700 35229.14       849.4366 512.6822 6.183194 501.8962 6.057679 10.78598       8.656059 0.56 
1 1 1 -5  1  14 o 546.1143 5.095929  41700.41       777.5309 127.5779      -111.4 40316.18       967.0485 44231.48       1307.663 536.8281 6.447661 562.0199 8.327858 -25.19183      10.53212 0.69 
1 1 1 -5  1  15 o 163.6208 1.747277  3740.349       79.87505 152.9885      6.9    3641.195       122.7897 3813.084       105.1674 161.4230 2.722612 165.1967 2.278604 -3.773712      3.550303 0.36 
1 1 1 -5  1  16 o 231.0559 2.976413  7461.358       192.1414 44.75754      -148.6 0.000000       0.000000 7461.358       192.1414 ?        ?        231.0559 2.976413 ?              ?        0.16 
1 1 1 -5  1  17 o 257.2008 2.307698  9244.944       165.8296 130.0746      -165.2 9236.290       234.1788 9253.648       234.8596 257.0277 3.261046 257.2687 3.267463 -0.2409668     4.616355 0.54 
1 1 1 -5  1  18 o 146.8980 2.089396  3015.987       85.75264 96.47591      57.6   2942.878       144.5817 3055.662       106.5088 145.0373 3.567983 147.8417 2.578563 -2.804474      4.402214 0.31 
1 1 1 -5  1  19 o 91.83328 1.467445  1178.525       37.65067 106.8854      18.7   1280.333       57.67913 1102.938       49.69965 95.69748 2.157284 88.82558 2.002647 6.871902       2.943548 0.24 
1 1 1 -5  1  20 o 80.15641 1.370266  897.9377       30.68697 31.53096      -151.9 884.3918       42.94765 912.0670       43.86268 79.53241 1.932789 80.76682 1.943799 -1.234413      2.741173 0.08 
1 1 1 -5  1  21 o 109.2351 1.555829  1667.971       47.48263 40.43335      -6.1   1696.439       67.45224 1640.007       66.85292 110.1279 2.192240 108.2796 2.209850 1.848335       3.112772 0.14 
1 1 1 -5  1  22 o 194.8419 2.256520  5311.751       122.8379 21.37162      -145.8 5298.099       173.3681 5325.515       174.0719 194.4365 3.191396 194.9380 3.196107 -0.5014954     4.516647 0.14 
1 1 1 -5  1  23 o 118.4454 1.639311  1961.719       54.24881 64.81596      -87.1  1962.567       76.80148 1960.875       76.63758 118.4134 2.321442 118.3628 2.317479 0.5066681E-01  3.280214 0.24 
1 1 1 -5  1  24 o 111.1414 1.874034  1728.138       58.19212 21.72328      91.9   1738.701       70.32032 1705.189       103.6512 111.4431 2.258483 110.1672 3.371493 1.275833       4.058043 0.08 
1 1 1 -5  1  25 o 63.50969 1.413601  564.0391       25.08289 40.38363      159.7  560.1479       35.54572 567.8986       35.39985 63.22471 2.014858 63.66321 1.992678 -0.4384995     2.833800 0.08 
1 1 1 -5  1  26 o 63.53136 1.757219  565.3660       31.16073 8.211796      25.4   569.8605       61.71843 563.8284       36.09964 63.53299 3.490411 63.41510 2.040163 0.1178856      4.042924 0.02 
1 1 1 -5  1  27 o 98.93149 1.772870  1370.857       49.00296 11.00648      -123.7 1386.839       81.08110 1361.660       61.50712 99.23954 2.927515 98.52295 2.234483 0.7165909      3.682833 0.04 
1 1 1 -5  1  28 o 17.31060 2.299907  42.85118       10.84833 42.21936      -146.0 41.87231       15.30594 43.83929       15.37801 16.91119 3.357937 17.32428 3.297549 -0.4130859     4.706333 0.03 
1 1 1 -5  1  29 o 46.63048 1.608957  305.4621       20.93023 52.39880      33.4   279.4247       27.32698 342.4128       32.55402 44.48529 2.205570 49.21557 2.374513 -4.730282      3.240810 0.12 
1 1 1 -5  1  30 o 26.03725 1.765031  95.81904       12.76391 14.84252      97.6   91.97416       18.22929 99.51702       17.87764 25.33073 2.613260 26.39767 2.452040 -1.066931      3.583521 0.02 
1 1 1 -5  1  31 o 53.71946 1.474188  406.2764       22.10470 20.04091      59.9   400.2307       31.39957 412.2164       31.12379 53.09857 2.120824 53.90908 2.070273 -0.8105049     2.963769 0.07 
1 1 1 -5  1  32 o 27.86605 2.175486  111.4368       16.80310 49.82109      -145.5 123.6070       18.52147 54.82806       39.94554 29.31955 2.278919 18.33462 6.372831 10.98493       6.768046 0.10 
1 1 1 -5  1  33 o 9.015082 2.923463  11.71856       8.415752 13.69471      4.9    21.53948       12.23252 2.892679       11.59629 11.84697 3.472256 7.728110 3.225342 4.118858       4.739135 0.01 
1 1 1 -5  1  34 o 20.75110 1.864988  62.26100       10.69733 3.496590      -150.4 56.10372       14.05651 70.73454       16.48979 19.35127 2.671064 21.70338 2.783418 -2.352108      3.857719 0.01 
1 1 1 -5  1  35 o 27.71651 2.071364  112.3595       15.92405 2.382160      148.2  59.82212       23.12647 159.7259       21.95889 18.63103 4.494967 32.81855 2.411702 -14.18752      5.101082 0.01 
1 1 1 -5  1  36 o 9.262636 3.255981  12.74340       10.44473 13.53274      37.6   44.56571       14.30294 -23.61510      15.28842 16.70931 3.179907 5.867779 2.862286 10.84153       4.278375 0.01 
1 1 1 -5  1  37 o 19.98992 2.020831  59.31589       11.13148 7.968406      -143.8 47.60405       15.73882 71.03806       15.74576 16.98434 3.434921 21.43424 2.688301 -4.449900      4.361840 0.01 
1 1 1 -5  2  1  o 432.5210 5.235217  26158.65       632.6342 102.3837      -120.7 25823.18       764.2650 26888.86       1127.549 429.6391 6.366920 438.0724 9.212523 -8.433350      11.19858 0.64 
1 1 1 -5  2  2  o 1027.184 10.61294  147981.7       3045.755 293.5913      -61.0  147273.3       4283.603 148706.0       4331.493 1022.701 14.99166 1027.611 15.08683 -4.910706      21.26881 0.96 
1 1 1 -5  2  3  o 202.6013 2.269319  5735.184       128.4543 137.3347      63.8   5785.431       183.1779 5686.565       180.1826 203.4673 3.222313 201.7219 3.197047 1.745392       4.539208 0.48 
1 1 1 -5  2  4  o 276.8551 2.982974  10711.22       230.7346 130.8208      111.1  10675.36       325.4175 10747.47       327.2060 276.3429 4.214848 277.2742 4.223776 -0.9313660     5.967011 0.62 
1 1 1 -5  2  5  o 214.5627 4.763712  6437.666       285.5686 185.8465      -46.0  0.000000       0.000000 6437.666       285.5686 ?        ?        214.5627 4.763712 ?              ?        0.71 
1 1 1 -5  2  6  o 95.53201 1.549782  1275.069       41.36473 40.44533      -92.9  0.000000       0.000000 1275.069       41.36473 ?        ?        95.53201 1.549782 ?              ?        0.14 
1 1 1 -5  2  7  o 234.3739 2.572686  7676.768       168.4639 126.7238      -91.6  7726.271       239.8095 7628.537       236.7087 235.0793 3.651246 233.5890 3.627028 1.490280       5.146545 0.77 
1 1 1 -5  2  8  o 174.4012 1.523212  4249.571       74.21994 118.6410      -39.8  4349.490       100.2474 4128.359       110.4131 176.4293 2.033722 171.8795 2.299247 4.549789       3.069619 0.66 
1 1 1 -5  2  9  o 448.0151 3.837217  28062.63       480.3080 172.2467      -158.1 27350.29       661.1168 28858.90       698.9797 442.1182 5.352158 454.1260 5.509058 -12.00778      7.680841 0.90 
1 1 1 -5  2  10 o 177.3301 1.675243  4393.378       82.99866 91.17418      -90.9  4641.721       122.7661 4184.307       112.6420 182.2612 2.410868 173.0494 2.329803 9.211807       3.352651 0.38 
1 1 1 -5  2  11 o 277.9201 3.003897  10793.24       233.2469 185.3842      28.3   10946.37       273.3471 10383.15       447.3286 279.8697 3.495811 272.4729 5.876147 7.396790       6.837382 0.64 
1 1 1 -5  2  12 o 214.4240 2.399613  6423.950       143.7558 142.1723      -63.3  6669.895       209.7966 6206.268       197.3744 218.4704 3.437123 210.7425 3.352185 7.727905       4.801141 0.36 
1 1 1 -5  2  13 o 408.1087 3.508903  23275.58       400.0904 248.9456      -156.9 23218.99       563.6692 23333.04       567.9819 407.5343 4.950502 408.5323 4.976193 -0.9980164     7.019258 0.78 
1 1 1 -5  2  15 o 414.1180 3.561913  23969.56       412.1148 29.03666      -126.8 23810.13       578.2338 24134.15       587.5137 412.6306 5.015696 415.4247 5.061916 -2.794098      7.126022 0.18 
1 1 1 -5  2  16 o 148.3963 1.658938  3076.747       68.78029 81.86349      -112.8 3318.887       93.28456 2788.302       101.8142 154.1169 2.166450 141.2540 2.579864 12.86288       3.368858 0.19 
1 1 1 -5  2  17 o 338.9367 5.114840  16081.54       484.3523 67.79415      37.2   0.000000       0.000000 16081.54       484.3523 ?        ?        338.9367 5.114840 ?              ?        0.41 
1 1 1 -5  2  18 o 192.0133 1.983987  5152.824       106.4341 56.69152      174.0  5216.365       139.2873 5063.659       164.9994 193.1625 2.580939 190.2808 3.103679 2.881729       4.036591 0.25 
1 1 1 -5  2  19 o 164.2331 1.971999  3770.477       90.48532 115.0399      -26.1  3731.692       127.1060 3810.330       128.8428 163.3312 2.785391 165.0424 2.794175 -1.711258      3.945354 0.44 
1 1 1 -5  2  20 o 188.5361 1.970993  4970.132       103.8222 82.56950      -24.4  4860.115       131.9314 5149.082       168.2618 186.3820 2.533572 191.7650 3.140548 -5.382980      4.035100 0.44 
1 1 1 -5  2  21 o 107.8613 1.541045  1626.273       46.43998 152.6091      172.7  1572.450       64.31632 1684.900       67.12584 106.0277 2.171156 109.7522 2.189100 -3.724548      3.083193 0.47 
1 1 1 -5  2  22 o 50.73639 1.483188  360.1567       21.00198 24.33688      168.8  377.3743       27.42208 335.7288       32.66321 51.91133 1.893895 48.92072 2.397063 2.990620       3.054955 0.04 
1 1 1 -5  2  23 o 136.0212 2.061945  2588.605       78.36005 40.84944      -113.8 2588.155       94.72061 2589.580       139.4812 135.9609 2.493559 135.7687 3.680494 0.1921692      4.445658 0.17 
1 1 1 -5  2  24 f 36.87836 1.480700  190.4709       15.22530 55.57386      129.4  194.7630       21.73512 186.3358       21.33412 37.24532 2.097189 36.42731 2.105187 0.8180008      2.971534 0.06 
1 1 1 -5  2  25 o 103.2304 1.571550  1490.588       45.32593 23.01141      -113.3 1492.441       64.20730 1488.748       63.99433 103.2275 2.226272 103.1002 2.221626 0.1272354      3.145141 0.07 
1 1 1 -5  2  26 o 56.95969 1.592331  454.3136       25.31543 44.21189      -24.2  455.0863       40.55738 453.8204       32.40275 56.90097 2.557708 56.88493 2.042109 0.1603699E-01  3.272932 0.08 
1 1 1 -5  2  27 o 7.366255 3.191863  -1.703045      12.12102 19.88622      -110.2 -37.73607      40.31125 1.878593       12.70916 11.15703 5.214611 8.098840 3.378047 3.058186       6.213161 0.00 
1 1 1 -5  2  28 o 73.45872 1.849246  757.4576       37.92308 34.54183      -138.1 733.1897       43.20285 838.9400       79.16414 72.21185 2.143750 76.76743 3.701882 -4.555580      4.277803 0.11 
1 1 1 -5  2  29 o 45.44565 1.511588  289.9832       19.16601 10.81906      -50.3  280.2000       27.09771 299.7768       27.11195 44.54839 2.183812 46.09768 2.110692 -1.549286      3.037113 0.03 
1 1 1 -5  2  30 o 72.38693 1.642391  736.6568       33.21601 18.83891      81.4   749.7942       43.77058 718.8186       51.00374 72.83292 2.153381 71.13465 2.570542 1.698273       3.353317 0.08 
1 1 1 -5  2  31 o 6.065972 2.756242  -5.741412      10.18337 22.63992      -148.0 -3.962909      10.50743 -33.24823      41.32276 6.421668 2.868672 11.17995 5.242813 -4.758280      5.976317 0.01 
1 1 1 -5  2  32 o 7.265262 2.785506  5.406858       7.919779 6.034228      -120.5 -11.80376      11.56175 20.62155       10.87068 5.835203 2.747911 11.68287 3.224846 -5.847670      4.236821 0.00 
1 1 1 -5  2  33 o 14.08486 2.408110  29.40862       9.136066 23.25898      86.5   28.06762       12.43485 30.98162       13.46755 13.47467 3.323947 14.12648 3.443922 -0.6518068     4.786358 0.02 
1 1 1 -5  2  34 o 7.098659 2.885036  3.802442       8.958878 4.087649      -116.7 23.81421       13.68878 -11.19154      11.84897 12.25848 3.693272 5.910296 2.782829 6.348179       4.624327 0.00 
1 1 1 -5  2  35 o 20.85276 2.069051  63.85209       11.89560 15.12972      -90.0  67.68040       15.36426 58.12288       18.79555 21.15331 2.658252 18.94329 3.683994 2.210011       4.542920 0.03 
1 1 1 -5  2  36 o 8.428227 3.228649  8.975870       10.63405 13.40104      112.4  -3.193189      14.03361 25.38565       16.29643 7.284532 3.279782 12.25973 4.073202 -4.975203      5.229526 0.01 
1 1 1 -5  2  37 o 6.129235 2.908226  -12.46863      13.41453 10.13874      50.6   -12.46863      13.41453 0.000000       0.000000 6.129235 2.908226 ?        ?        ?              ?        0.00 
1 1 1 -5  3  1  o 600.5717 7.202784  50485.78       1208.582 102.4036      -89.1  50415.93       1478.110 50626.68       2099.287 599.8604 8.819536 600.2128 12.51860 -0.3523560     15.31338 0.78 
1 1 1 -5  3  2  o 284.1878 3.055419  11286.17       242.5979 101.4760      -171.7 11184.73       340.0211 11391.35       346.2338 282.8582 4.302554 285.4571 4.341280 -2.598938      6.112175 0.52 
1 1 1 -5  3  3  o 281.1791 3.025700  11048.54       237.6948 110.2415      -69.2  11292.24       343.5730 10824.81       329.1905 284.2092 4.326833 278.2691 4.234201 5.940125       6.053919 0.57 
1 1 1 -5  3  4  o 159.9921 2.167948  3576.563       96.90768 145.4131      -74.0  3625.515       120.1037 3485.239       164.0464 161.0749 2.668810 157.9053 3.718426 3.169617       4.577034 0.50 
1 1 1 -5  3  5  o 477.7987 5.761212  31942.78       769.0768 148.4960      96.6   32828.09       1370.935 31536.21       929.0335 483.5545 10.14754 474.5647 7.006887 8.989777       12.33162 0.87 
1 1 1 -5  3  6  o 304.4924 3.764791  12962.64       320.2788 130.2529      11.6   0.000000       0.000000 12962.64       320.2788 ?        ?        304.4924 3.764791 ?              ?        0.82 
1 1 1 -5  3  7  o 162.1160 2.195880  3672.551       99.45927 95.88010      -139.1 4027.600       186.0944 3530.581       117.6759 169.7136 3.924694 158.9404 2.649980 10.77328       4.735569 0.56 
1 1 1 -5  3  8  o 197.7223 2.261742  5463.019       124.9423 89.28976      119.3  6909.927       216.3609 4739.108       153.0386 222.3204 3.483281 184.1349 2.974774 38.18553       4.580668 0.58 
1 1 1 -5  3  9  o 725.4173 5.674545  73638.96       1150.084 202.9602      -141.3 74343.71       1537.142 72742.73       1733.420 728.3948 7.553296 720.1781 8.614954 8.216675       11.45730 0.95 
1 1 1 -5  3  10 o 415.4232 3.563122  24120.45       413.5540 132.3972      -120.7 23532.19       569.2909 24777.75       601.7668 410.2266 4.967062 420.9305 5.116901 -10.70383      7.131226 0.74 
1 1 1 -5  3  11 o 632.5315 5.870729  55953.04       1037.493 229.8507      18.7   55281.83       1322.058 57029.06       1673.903 628.5030 7.528913 638.0372 9.390167 -9.534241      12.03577 0.88 
1 1 1 -5  3  12 o 433.3063 4.543922  26244.53       550.0938 91.04622      -30.1  25710.23       621.1432 28187.47       1184.475 428.8329 5.184332 448.5991 9.450540 -19.76620      10.77915 0.44 
1 1 1 -5  3  13 o 177.8561 2.909950  4420.144       144.5990 89.84287      -118.2 4420.144       144.5990 0.000000       0.000000 177.8561 2.909950 ?        ?        ?              ?        0.20 
1 1 1 -5  3  14 o 421.1355 3.967688  24789.76       466.8422 30.77394      -106.0 26313.86       784.2236 23953.21       581.0042 433.6830 6.472272 413.8975 5.024301 19.78546       8.193528 0.18 
1 1 1 -5  3  15 o 148.1820 1.488085  3067.705       61.60754 149.9768      -53.3  3064.986       86.63306 3070.486       87.62790 148.1093 2.093584 148.2419 2.115732 -0.1325226     2.976477 0.33 
1 1 1 -5  3  16 o 444.2737 4.670320  27607.42       579.7064 10.56645      -33.3  27996.50       1173.778 27481.91       666.6897 446.5396 9.408384 443.1714 5.384449 3.368286       10.84020 0.08 
1 1 1 -5  3  17 o 377.2577 3.574861  19903.50       376.7975 62.59033      -1.3   19809.29       484.1059 20048.29       600.1424 376.2289 4.605507 378.3144 5.677938 -2.085510      7.310928 0.43 
1 1 1 -5  3  18 o 204.3458 2.084130  5836.429       118.9875 55.88343      -88.9  5829.842       153.8533 5846.232       187.6953 204.1931 2.696837 204.4351 3.286149 -0.2419434     4.251083 0.26 
1 1 1 -5  3  19 o 57.13092 1.603106  456.5287       25.56318 108.4121      -107.8 456.5287       25.56318 0.000000       0.000000 57.13092 1.603106 ?        ?        ?              ?        0.18 
1 1 1 -5  3  20 o 214.6429 2.177712  6443.383       130.5954 47.20198      -178.2 6419.442       168.3141 6479.599       207.0140 214.1614 2.812992 215.0593 3.445329 -0.8979187     4.447833 0.31 
1 1 1 -5  3  21 o 114.1234 1.436818  1820.452       45.81283 58.25278      35.0   1791.070       59.20793 1864.288       72.31968 113.1760 1.872470 115.4417 2.242245 -2.265701      2.921268 0.21 
1 1 1 -5  3  22 o 102.5658 1.386127  1470.462       39.72067 42.97544      162.2  1488.823       52.56759 1446.029       60.64038 103.1810 1.823508 101.6672 2.134864 1.513779       2.807637 0.15 
1 1 1 -5  3  23 o 75.21819 1.447548  790.9763       30.42053 12.16416      133.6  764.8691       36.42565 851.1622       55.30637 73.95258 1.762963 77.92319 2.543783 -3.970604      3.094975 0.03 
1 1 1 -5  3  24 o 79.84831 1.435252  891.4601       32.01877 37.05965      -32.2  877.7101       45.31086 905.1744       45.25195 79.16680 2.050284 80.39996 2.016106 -1.233154      2.875474 0.09 
1 1 1 -5  3  25 o 121.7488 2.398385  2077.054       81.58205 53.97124      -91.2  0.000000       0.000000 2077.054       81.58205 ?        ?        121.7488 2.398385 ?              ?        0.20 
1 1 1 -5  3  26 o 66.69415 1.461105  622.2446       27.22575 18.08936      109.1  623.9149       38.72481 620.6119       38.28501 66.70380 2.080459 66.52903 2.062203 0.1747742      2.929333 0.04 
1 1 1 -5  3  27 o 25.06732 1.853657  88.52185       12.89035 15.03202      156.6  90.77074       19.09316 86.63828       17.47371 25.26083 2.749646 24.70128 2.569456 0.5595570      3.763331 0.01 
1 1 1 -5  3  28 o 67.84583 1.787072  646.0778       33.84524 22.91015      101.0  544.2702       64.95531 684.0193       39.65355 61.74998 3.783176 69.76207 2.036653 -8.012085      4.296555 0.07 
1 1 1 -5  3  29 o 56.77760 1.479765  452.4159       23.45364 49.06462      -53.0  417.3492       32.74046 489.3781       33.61370 54.38879 2.158879 58.93129 2.044645 -4.542500      2.973438 0.14 
1 1 1 -5  3  30 o 27.99671 2.301861  111.6197       17.84627 22.13332      45.3   108.2306       19.27568 131.9617       47.22401 27.50943 2.536484 29.04809 6.016895 -1.538660      6.529685 0.04 
1 1 1 -5  3  31 o 52.39684 1.612109  387.2606       23.57183 18.60794      -54.8  372.7926       31.59083 405.4336       35.40557 51.18910 2.214119 53.31129 2.383092 -2.122189      3.252914 0.06 
1 1 1 -5  3  32 o 10.65512 2.695002  17.02603       8.027023 24.49183      132.9  22.44490       11.39477 11.68790       11.30956 12.15757 3.279706 9.467964 3.382267 2.689606       4.711284 0.02 
1 1 1 -5  3  33 o 22.85393 1.908953  75.10458       12.07773 9.556581      -38.0  85.93740       18.66480 67.30122       15.84138 24.06792 2.829710 21.31357 2.722331 2.754356       3.926620 0.02 
1 1 1 -5  3  34 o 17.20297 2.121147  43.42289       9.979282 8.622065      -160.9 37.56190       13.17984 51.29736       15.27691 15.55567 3.140896 18.26218 3.105191 -2.706513      4.416723 0.01 
1 1 1 -5  3  35 o 13.22365 3.010338  27.54288       10.87146 4.438980      -14.5  19.98713       14.13985 38.46691       17.00189 11.24202 3.795002 15.15253 3.969390 -3.910514      5.491638 0.00 
1 1 1 -5  3  36 o 8.262646 3.210486  8.227299       10.62303 13.68935      58.3   4.458413       13.81145 13.68655       16.62260 8.235751 3.483425 10.12240 3.991454 -1.886650      5.297731 0.01 
1 1 1 -5  3  37 o 19.39303 2.051300  55.98308       10.94612 14.66094      -134.4 48.21692       15.83233 63.09473       15.15049 17.08364 3.436249 20.12069 2.768393 -3.037048      4.412687 0.03 
1 1 1 -5  4  1  o 131.2434 1.637924  2406.498       60.05952 64.30579      74.5   2419.754       85.36772 2393.507       84.51272 131.5967 2.321870 130.8811 2.311182 0.7155304      3.276072 0.21 
1 1 1 -5  4  2  o 480.6062 5.798413  32313.72       778.5909 129.0113      -143.7 32960.14       973.5605 31166.63       1296.890 485.2025 7.181730 471.3581 9.847844 13.84445       12.18841 0.82 
1 1 1 -5  4  3  o 444.5598 6.591789  27662.22       818.7368 49.36499      109.1  29123.23       1221.026 26468.72       1103.597 455.6537 9.591335 434.4824 9.091328 21.17123       13.21537 0.50 
1 1 1 -5  4  4  o 296.1387 3.172537  12257.00       262.4900 55.43898      76.2   12517.07       379.2221 12017.78       363.6980 299.1873 4.536696 293.1657 4.440347 6.021545       6.348094 0.42 
1 1 1 -5  4  5  o 328.7115 3.131743  15102.47       287.6151 97.68734      -130.8 14566.90       438.1797 15507.89       381.2376 322.7062 4.859976 333.0295 4.097341 -10.32336      6.356695 0.76 
1 1 1 -5  4  6  o 401.1834 3.773449  22503.62       422.9532 88.49252      -170.5 23105.18       687.4409 22137.20       536.5206 406.2262 6.056986 397.7915 4.827475 8.434662       7.745424 0.81 
1 1 1 -5  4  7  o 243.3435 2.377958  8275.234       161.6720 93.32041      52.1   8338.182       257.4312 8234.237       207.7520 244.1992 3.773169 242.7106 3.063697 1.488602       4.860354 0.70 
1 1 1 -5  4  8  o 202.9556 1.858523  5755.360       105.3852 75.40498      -169.5 5820.588       150.3826 5692.416       147.7274 204.0812 2.637447 201.8223 2.619878 2.258926       3.717511 0.49 
1 1 1 -5  4  9  o 221.9496 2.459791  6883.602       152.5328 133.0686      69.2   6536.907       204.6972 7316.466       228.7253 216.2599 3.387857 228.7845 3.578301 -12.52463      4.927658 0.64 
1 1 1 -5  4  10 o 486.4878 4.542869  33086.91       617.4658 147.3858      19.2   32518.73       782.0451 34027.42       1006.164 482.1762 5.805173 493.0556 7.304025 -10.87939      9.329995 0.78 
1 1 1 -5  4  11 o 233.9399 2.102754  7646.255       137.4370 147.0842      -156.7 7593.370       192.7929 7700.902       195.9767 233.1138 2.960139 234.7581 2.987948 -1.644211      4.205978 0.43 
1 1 1 -5  4  12 o 52.12090 1.291151  379.5129       18.80182 129.1803      85.6   379.5129       18.80182 0.000000       0.000000 52.12090 1.291151 ?        ?        ?              ?        0.08 
1 1 1 -5  4  13 o 206.9088 1.903211  5981.236       110.0213 133.9116      6.9    5931.291       153.8841 6033.464       157.3614 206.0311 2.673314 207.7974 2.710487 -1.766296      3.807013 0.34 
1 1 1 -5  4  14 o 239.8486 3.042553  8039.092       203.8855 103.1854      -128.4 7930.360       246.7803 8272.907       361.8820 238.2009 3.708142 243.2240 5.325371 -5.023087      6.489213 0.33 
1 1 1 -5  4  15 o 135.6442 1.966582  2570.753       74.52882 91.95769      104.5  2593.400       129.3434 2559.497       91.18880 136.2164 3.398630 135.3409 2.411580 0.8755341      4.167302 0.20 
1 1 1 -5  4  16 o 216.5649 1.989726  6553.354       120.3904 30.77865      -26.5  6609.360       171.2144 6498.582       169.3170 217.4614 2.818041 215.6316 2.810460 1.829834       3.979955 0.12 
1 1 1 -5  4  17 f 44.61866 1.191912  278.3430       14.84508 61.76023      -145.0 252.7126       19.32487 315.2425       23.18720 42.49626 1.630653 47.46522 1.751489 -4.968964      2.393062 0.06 
1 1 1 -5  4  18 o 119.2874 1.440205  1988.342       47.99874 74.50694      132.4  2024.673       63.13895 1938.596       73.88064 120.3606 1.877596 117.7623 2.245502 2.598274       2.927054 0.21 
1 1 1 -5  4  19 o 24.91061 1.758163  87.16942       12.15781 14.59618      118.1  50.57242       20.88307 105.9334       14.95322 18.63360 4.120808 27.45746 1.962166 -8.823860      4.564116 0.01 
1 1 1 -5  4  20 o 34.68167 2.078059  168.8107       20.04344 40.33365      52.5   141.8381       24.34663 225.5379       35.30799 31.71337 2.775758 40.00453 3.185310 -8.291164      4.225048 0.05 
1 1 1 -5  4  21 f 116.8903 1.455361  1909.860       47.52914 79.14825      63.0   1936.269       62.63767 1874.019       72.97248 117.6702 1.905277 115.7390 2.256672 1.931206       2.953413 0.28 
1 1 1 -5  4  22 o 107.3628 1.415957  1611.295       42.47317 33.35188      11.3   1598.267       55.38206 1629.901       66.18314 106.9027 1.854256 107.9310 2.194777 -1.028328      2.873205 0.12 
1 1 1 -5  4  23 o 162.2685 1.792920  3682.798       81.28413 59.91729      -136.5 3620.306       104.2742 3779.585       129.7694 160.8197 2.320741 164.2383 2.828051 -3.418533      3.658376 0.29 
1 1 1 -5  4  24 o 90.06440 1.951966  1135.081       49.11750 45.07784      32.5   1109.547       69.64778 1160.346       69.27897 88.92106 2.806960 90.94678 2.729575 -2.025726      3.915304 0.13 
1 1 1 -5  4  25 o 42.76850 1.428694  256.0951       17.04763 25.97090      133.7  258.9151       23.78873 253.1180       24.44254 42.95896 1.987399 42.46681 2.066290 0.4921494      2.866934 0.04 
1 1 1 -5  4  26 o 36.52600 1.526560  186.9929       15.54420 13.62028      -163.3 188.9464       21.87827 185.0016       22.08888 36.65788 2.145545 36.26688 2.190188 0.3909950      3.065989 0.02 
1 1 1 -5  4  27 o 35.76804 1.541752  179.4390       15.37090 27.78996      -42.8  181.0437       21.81035 177.8555       21.66584 35.85552 2.187598 35.53655 2.192856 0.3189735      3.097450 0.04 
1 1 1 -5  4  28 o 34.07318 1.579573  163.0709       14.99615 18.17285      71.9   143.8134       21.24212 182.2042       21.17355 31.87421 2.403023 35.94613 2.117674 -4.071922      3.202978 0.03 
1 1 1 -5  4  29 o 12.84808 5.036107  15.56028       26.32545 26.99773      141.2  27.11339       34.40581 -0.7554852     40.88709 15.37177 5.826864 13.54051 5.864772 1.831264       8.267279 0.02 
1 1 1 -5  4  30 o 33.55093 1.527452  158.4952       14.28046 29.92676      -36.3  143.2430       20.17050 173.8235       20.22082 31.73358 2.290440 35.02572 2.075643 -3.292143      3.091021 0.06 
1 1 1 -5  4  31 o 44.60686 1.429446  280.2410       17.79177 25.38328      51.2   289.4876       24.84530 270.5085       25.48980 45.17243 1.973373 43.62017 2.097699 1.552265       2.880024 0.07 
1 1 1 -5  4  32 o 8.200426 2.877380  8.823778       8.154426 21.07741      140.1  6.315444       13.27180 10.34495       10.33539 8.781439 3.532029 8.983259 3.230431 -0.2018204     4.786535 0.01 
1 1 1 -5  4  33 o 11.65610 2.678114  20.58398       8.538054 19.05704      -43.9  32.49135       11.97278 8.262655       12.17912 14.58731 3.036587 8.821397 3.434777 5.765917       4.584599 0.02 
1 1 1 -5  4  34 o 18.23471 2.002716  48.52479       10.03530 7.542672      48.6   35.73006       13.47524 64.45708       15.03696 15.07687 3.291538 20.73676 2.656348 -5.659883      4.229705 0.01 
1 1 1 -5  4  35 o 18.80464 4.017122  59.04229       20.46415 17.20286      173.3  59.04229       20.46415 0.000000       0.000000 18.80464 4.017122 ?        ?        ?              ?        0.03 
1 1 1 -5  4  36 o 7.942825 3.324324  4.615540       12.37099 4.467612      -5.6   -21.55062      18.64047 25.21211       16.53805 6.822201 3.287705 12.18339 4.104220 -5.361189      5.258672 0.00 
1 1 1 -5  5  1  o 477.9766 4.994488  31955.21       666.9733 67.35322      -23.3  31786.79       937.9720 32127.47       948.6032 476.4181 7.046781 478.9572 7.088871 -2.539032      9.995460 0.73 
1 1 1 -5  5  2  o 227.4423 3.548392  7231.023       225.4829 49.13548      -50.4  7361.971       323.9609 7107.978       314.0327 229.4173 5.054237 225.4290 4.986024 3.988373       7.099701 0.32 
1 1 1 -5  5  3  o 328.2260 4.034824  15062.63       370.0057 77.49235      -16.6  15238.26       458.6762 14735.40       626.0818 330.0602 4.973960 324.3715 6.908401 5.688629       8.512713 0.67 
1 1 1 -5  5  4  o 83.28036 1.260800  968.9610       29.33591 67.45509      -173.5 928.8876       40.70177 1012.284       42.32003 81.53626 1.786700 85.11788 1.779567 -3.581619      2.521737 0.22 
1 1 1 -5  5  5  o 317.9199 3.387326  14129.46       300.8746 114.6551      -111.5 14005.52       421.8311 14257.82       429.2684 316.4115 4.771725 319.2449 4.812759 -2.833344      6.777316 0.82 
1 1 1 -5  5  6  o 422.9998 3.971292  25021.33       469.3349 79.81835      -120.3 25365.26       752.8705 24802.72       600.2430 425.5577 6.332148 421.0061 5.103028 4.551605       8.132465 0.81 
1 1 1 -5  5  7  o 214.2235 2.381524  6413.132       142.5388 21.96427      -40.8  6554.621       205.6719 6282.368       197.7235 216.5337 3.399684 211.9918 3.338324 4.541885       4.764688 0.18 
1 1 1 -5  5  8  o 121.8711 1.568175  2075.104       53.39566 57.10984      50.8   2163.743       78.32873 1998.156       72.98038 124.4380 2.252980 119.5827 2.184374 4.855286       3.138058 0.22 
1 1 1 -5  5  9  o 396.0602 3.728685  21925.96       412.5985 79.04229      25.3   21610.59       524.1917 22439.52       668.9258 393.1277 4.772496 400.4869 5.978316 -7.359131      7.649639 0.56 
1 1 1 -5  5  10 o 279.1386 2.694840  10887.48       210.1666 127.5847      138.6  11231.69       341.8492 10678.32       266.4762 283.4625 4.316464 276.4228 3.450435 7.039734       5.526062 0.50 
1 1 1 -5  5  11 o 909.4364 8.397016  115782.9       2133.576 119.3747      -105.9 116357.3       2769.340 114944.1       3346.641 911.0360 10.88002 904.7159 13.23994 6.320129       17.13683 0.80 
1 1 1 -5  5  12 o 238.5453 3.030308  7951.457       201.9615 202.5853      -43.9  7951.457       201.9615 0.000000       0.000000 238.5453 3.030308 ?        ?        ?              ?        0.54 
1 1 1 -5  5  13 o 341.1831 3.246247  16267.23       309.4424 136.9023      125.0  16616.90       499.3575 16049.25       394.2675 344.7333 5.184627 338.8497 4.164598 5.883636       6.650130 0.53 
1 1 1 -5  5  14 o 548.9353 5.117845  42138.26       784.9086 108.8466      35.0   41826.96       1229.572 42352.36       1019.708 546.4831 8.053163 550.1328 6.634336 -3.649658      10.43397 0.65 
1 1 1 -5  5  15 o 228.9537 2.956314  7325.946       189.1077 74.84617      88.0   6801.893       214.6680 9141.830       399.5982 220.5944 3.483068 255.6175 5.595283 -35.02316      6.590824 0.27 
1 1 1 -5  5  16 o 76.99715 1.182717  828.2701       25.44289 126.7010      127.7  802.1888       32.51488 869.4618       40.86222 75.77267 1.535885 78.88300 1.854077 -3.110329      2.407601 0.18 
1 1 1 -5  5  17 f 116.8625 2.223906  1908.743       72.61099 31.93730      -76.1  1908.743       72.61099 0.000000       0.000000 116.8625 2.223906 ?        ?        ?              ?        0.08 
1 1 1 -5  5  18 o 199.1033 2.040599  5541.196       113.5134 22.65413      -46.5  5399.470       143.1497 5781.276       186.3130 196.5026 2.607423 203.2723 3.280607 -6.769745      4.190589 0.11 
1 1 1 -5  5  19 o 177.7721 2.105517  4418.870       104.5763 42.78481      -78.0  4448.277       121.1948 4333.155       206.9129 178.3350 2.432408 175.7948 4.212799 2.540192       4.864594 0.23 
1 1 1 -5  5  20 o 77.81487 1.241658  846.2108       26.99451 29.67158      147.6  842.9200       35.44312 850.7565       41.65735 77.65213 1.633683 78.00236 1.911494 -0.3502274     2.514504 0.08 
1 1 1 -5  5  21 o 36.37465 1.567935  185.3104       15.89705 33.85189      -47.0  158.4454       27.10622 199.3950       19.62672 33.50928 2.924572 37.71474 1.868444 -4.205452      3.470476 0.04 
1 1 1 -5  5  22 o 25.48998 1.560683  91.18018       11.06135 22.09156      38.0   69.61526       15.56836 113.1643       15.71895 22.15207 2.562670 28.37287 1.995668 -6.220804      3.248071 0.02 
1 1 1 -5  5  23 o 190.7225 2.568720  5094.595       136.8767 50.78025      101.6  5062.668       233.9640 5111.208       168.7733 189.6451 4.415670 190.9055 3.164276 -1.260468      5.432383 0.29 
1 1 1 -5  5  24 o 145.3184 1.681439  2953.881       68.26727 56.05028      167.8  3006.124       90.20068 2883.832       104.4476 146.5288 2.203312 143.4529 2.606024 3.075897       3.412616 0.25 
1 1 1 -5  5  25 o 32.33920 1.649220  146.7046       14.85190 32.98414      -10.6  144.5252       20.10750 149.3210       22.03166 32.03856 2.260852 32.54773 2.440563 -0.5091629     3.326830 0.03 
1 1 1 -5  5  26 o 62.30033 1.500848  543.0782       26.12390 32.16724      -109.5 524.2303       32.76440 575.9716       43.28376 61.14843 1.920193 64.03109 2.423863 -2.882664      3.092289 0.07 
1 1 1 -5  5  27 o 33.76031 1.567530  159.9396       14.74503 17.39847      -9.2   170.7181       21.34937 150.1089       20.38902 34.80716 2.206720 32.62378 2.250719 2.183376       3.152039 0.02 
1 1 1 -5  5  28 f 18.81884 3.015715  51.31703       15.32072 50.10840      40.6   50.56224       16.40436 56.47042       42.86414 18.62209 3.272338 19.83904 6.606384 -1.216955      7.372416 0.04 
1 1 1 -5  5  29 o 45.37067 1.419849  288.9748       17.97601 35.03089      -93.8  304.7049       25.42363 273.2489       25.42021 46.48836 1.961823 43.99480 2.073916 2.493553       2.854799 0.09 
1 1 1 -5  5  30 o 52.94675 2.921269  401.5425       43.04624 27.73158      -96.7  370.4857       58.68747 437.7078       63.33046 50.17989 4.225271 54.59356 4.183911 -4.413677      5.946261 0.08 
1 1 1 -5  5  31 o 14.18110 2.422624  29.44864       9.254129 23.09033      175.7  26.73608       14.84899 31.17125       11.83317 13.30172 3.804156 14.44498 3.028988 -1.143262      4.862753 0.02 
1 1 1 -5  5  32 o 32.72025 1.509387  151.6367       13.76120 36.27600      32.7   136.4617       18.81018 169.1111       20.18503 30.79750 2.200583 34.33675 2.114320 -3.539251      3.051707 0.08 
1 1 1 -5  5  33 o 22.61239 1.800343  73.39729       11.28014 27.39277      -151.2 73.13004       14.76064 73.77248       17.48926 22.34163 2.402425 22.21950 2.885330 0.1221352      3.754567 0.05 
1 1 1 -5  5  34 o 9.621869 2.928720  14.11263       8.577254 27.73748      88.8   8.164408       11.71781 20.97836       12.58915 8.596391 3.362765 11.52992 3.555487 -2.933534      4.893841 0.02 
1 1 1 -5  5  35 o 21.71071 2.064592  69.35764       12.37276 13.16056      -65.3  38.54379       15.25972 128.4889       21.13890 15.31882 3.622689 29.18872 2.619970 -13.86990      4.470807 0.02 
1 1 1 -5  5  36 o 6.514229 2.882502  -1.193179      10.35656 9.653575      -96.0  9.610051       13.49121 -16.69377      16.16026 8.978932 3.578123 6.546681 3.130148 2.432251       4.754029 0.00 
1 1 1 -5  6  1  o 309.2220 3.825901  13369.03       330.5331 144.9505      -75.0  14137.66       603.8005 13040.13       394.9695 317.6883 6.802702 305.3330 4.629979 12.35526       8.228819 0.85 
1 1 1 -5  6  2  o 286.2597 3.080149  11453.76       246.3444 19.25299      -171.9 11493.35       349.6759 11414.75       347.1055 286.6718 4.365860 285.6911 4.348645 0.9806824      6.162098 0.22 
1 1 1 -5  6  3  o 332.2236 3.533544  15430.29       327.9834 47.01153      27.8   15796.12       474.9974 15096.93       453.4309 336.0038 5.059834 328.4953 4.940503 7.508484       7.071809 0.55 
1 1 1 -5  6  4  o 124.1938 2.229445  2155.352       77.35841 90.29617      -47.8  0.000000       0.000000 2155.352       77.35841 ?        ?        124.1938 2.229445 ?              ?        0.44 
1 1 1 -5  6  5  o 194.1458 2.537030  5267.667       137.6146 49.19809      169.3  5136.461       164.8958 5568.744       249.7885 191.6938 3.078866 199.5287 4.480806 -7.834930      5.436638 0.39 
1 1 1 -5  6  6  o 283.7036 3.051243  11250.32       241.8536 52.32862      54.0   11103.61       337.6298 11404.95       346.6124 281.7672 4.288836 285.5608 4.344450 -3.793518      6.104782 0.51 
1 1 1 -5  6  7  o 339.5817 3.225779  16118.38       306.0481 173.6369      106.7  16066.17       393.8612 16197.93       486.2195 338.9662 4.158876 340.2693 5.114449 -1.303040      6.591952 0.87 
1 1 1 -5  6  8  o 469.8840 4.015178  30866.13       527.1161 212.8286      -18.6  32097.27       775.8630 29810.71       718.3627 478.9719 5.797813 461.6234 5.569870 17.34848       8.039782 0.90 
1 1 1 -5  6  9  o 230.8577 2.080136  7446.264       134.1674 24.72819      146.8  7122.542       181.2359 7838.791       199.5688 225.7675 2.873240 236.8437 3.015922 -11.07617      4.165489 0.10 
1 1 1 -5  6  10 o 234.0196 2.307601  7651.695       150.8773 103.4149      -118.0 7653.252       194.3587 7649.333       239.3414 234.0306 2.972492 233.9539 3.661649 0.7662964E-01  4.716289 0.34 
1 1 1 -5  6  11 o 284.7731 3.079449  11331.91       245.0094 210.0179      -91.7  12023.78       365.5417 10767.54       330.1467 293.2916 4.460942 277.5549 4.257427 15.73666       6.166497 0.60 
1 1 1 -5  6  12 o 368.3818 4.508524  18969.87       464.0271 173.2851      72.5   20032.96       848.3010 18515.95       554.3086 378.2923 8.026232 363.8921 5.452155 14.40021       9.702906 0.64 
1 1 1 -5  6  13 o 184.9333 1.910984  4778.250       98.73772 110.5514      35.0   4919.813       129.7194 4583.263       152.2416 187.6443 2.474336 181.1029 3.008826 6.541443       3.895558 0.28 
1 1 1 -5  6  14 o 302.6245 2.656397  12797.36       224.5991 196.4171      -86.9  12833.77       317.9605 12761.11       317.3026 303.0089 3.755839 302.1497 3.758726 0.8591309      5.313601 0.68 
1 1 1 -5  6  15 o 242.8938 2.188447  8243.795       148.5126 76.23902      62.2   8429.442       213.7668 8070.588       206.4797 245.5805 3.115555 240.2979 3.075505 5.282593       4.377832 0.29 
1 1 1 -5  6  16 o 164.8203 1.950168  3796.044       89.80355 78.72794      -160.0 3892.993       106.2770 3553.989       167.9280 166.9027 2.279109 159.4142 3.770383 7.488556       4.405693 0.25 
1 1 1 -5  6  17 o 139.4469 1.563825  2717.181       60.92670 44.05133      162.1  2724.173       78.81280 2706.796       96.04771 139.6132 2.020503 139.1513 2.470523 0.4618988      3.191538 0.14 
1 1 1 -5  6  18 o 75.73325 1.568368  801.5475       33.18527 73.52088      43.1   802.5156       39.48270 799.2178       61.24899 75.77266 1.865020 75.53030 2.907896 0.2423553      3.454585 0.14 
1 1 1 -5  6  19 o 237.6588 2.364448  7900.217       156.9981 36.11480      -92.0  7812.471       200.5616 8039.066       252.2939 236.2377 3.038699 239.5042 3.770360 -3.266434      4.842448 0.27 
1 1 1 -5  6  20 o 128.2810 1.515170  2300.237       54.30437 48.09674      -149.8 2244.023       69.26830 2389.886       87.47527 126.6779 1.957145 130.6968 2.395574 -4.018929      3.093410 0.20 
1 1 1 -5  6  21 o 86.72338 1.292171  1051.182       31.30884 19.12041      32.9   1036.681       40.78492 1071.988       48.85436 86.10711 1.695313 87.54604 1.997358 -1.438934      2.619833 0.06 
1 1 1 -5  6  22 o 56.39636 1.864269  445.3341       29.33413 39.31126      3.0    0.000000       0.000000 445.3341       29.33413 ?        ?        56.39636 1.864269 ?              ?        0.07 
1 1 1 -5  6  23 o 62.25832 1.502077  541.9711       26.12765 49.34418      179.2  505.2460       41.08912 566.9006       33.85331 60.01587 2.455660 63.62776 1.906487 -3.611893      3.108852 0.10 
1 1 1 -5  6  24 o 152.9858 1.736692  3274.330       74.23090 31.47283      -134.1 3317.387       97.64854 3215.384       114.2529 153.9080 2.270877 151.4446 2.700241 2.463409       3.528198 0.15 
1 1 1 -5  6  25 o 52.30540 1.367099  382.8767       19.96111 20.92861      46.4   387.8654       27.40896 377.2426       29.12795 52.60435 1.867885 51.86382 2.014006 0.7405319      2.746855 0.04 
1 1 1 -5  6  26 o 117.6549 1.698262  1938.003       55.82458 34.10220      -73.9  1933.828       66.55009 1947.914       102.5461 117.4733 2.027676 117.6080 3.123608 -0.1346436     3.724030 0.15 
1 1 1 -5  6  27 o 78.46616 1.662115  862.5784       36.43797 29.33849      163.4  853.3819       40.92434 897.7594       80.04307 78.01575 1.877537 79.54681 3.610972 -1.531059      4.069922 0.09 
1 1 1 -5  6  28 o 52.48949 1.407798  386.3203       20.62678 12.37778      -111.1 383.0344       28.73871 389.8116       29.62270 52.17152 1.975186 52.62318 2.018565 -0.4516602     2.824175 0.03 
1 1 1 -5  6  29 o 26.05466 1.636116  95.72507       11.84983 17.07299      -113.6 95.44221       17.82223 95.94921       15.86448 25.85652 2.498142 25.98676 2.205882 -0.1302395     3.332661 0.02 
1 1 1 -5  6  30 o 50.99409 1.573940  366.1082       22.39745 19.62033      167.6  381.7530       36.31207 356.5011       28.45507 51.76279 2.518419 50.18945 2.033465 1.573341       3.236883 0.06 
1 1 1 -5  6  31 o 13.50018 2.999605  27.31693       11.02013 37.85583      -9.0   -19.76396      30.47119 34.40157       11.82023 9.974745 4.618225 15.21758 2.885725 -5.242834      5.445678 0.03 
1 1 1 -5  6  32 o 15.11472 2.191601  33.36560       8.985257 10.94014      59.3   29.02871       13.43624 36.87408       12.08504 13.71105 3.496972 15.68626 2.862974 -1.975207      4.519451 0.01 
1 1 1 -5  6  34 f 9.603321 3.530649  12.64230       12.44051 13.07824      -114.7 12.64230       12.44051 0.000000       0.000000 9.603321 3.530649 ?        ?        ?              ?        0.01 
1 1 1 -5  6  35 o 20.81633 3.791721  71.33624       21.23997 8.150658      153.9  71.33624       21.23997 0.000000       0.000000 20.81633 3.791721 ?        ?        ?              ?        0.01 
1 1 1 -5  6  36 o 16.66426 3.512204  46.01970       15.83579 3.410136      35.6   46.01970       15.83579 0.000000       0.000000 16.66426 3.512204 ?        ?        ?              ?        0.00 
1 1 1 -5  7  1  o 376.5031 4.593273  19828.52       483.1718 168.1689      85.4   20204.84       854.1517 19651.44       585.9265 379.5407 8.055005 374.6985 5.596937 4.842194       9.808609 0.90 
1 1 1 -5  7  2  o 56.54507 1.139073  446.6899       17.99523 94.81052      -116.4 474.2119       26.04221 421.5399       24.89474 58.23664 1.602077 54.90383 1.624696 3.332806       2.281729 0.23 
1 1 1 -5  7  3  o 245.6684 2.686815  8434.872       184.4157 108.7434      -148.7 8668.600       267.8611 8224.253       254.2752 248.9887 3.850519 242.5290 3.752577 6.459702       5.376647 0.75 
1 1 1 -5  7  4  o 153.9583 1.833155  3311.915       78.85210 24.00931      24.0   3267.121       110.4765 3358.432       112.5807 152.8976 2.586176 155.0192 2.599368 -2.121567      3.666746 0.16 
1 1 1 -5  7  5  o 94.54109 1.553624  1248.778       41.03717 63.97694      15.4   1353.037       74.90982 1204.073       49.05257 98.35579 2.728650 92.83017 1.891306 5.525620       3.320026 0.23 
1 1 1 -5  7  6  o 142.4185 2.461345  2834.380       97.93768 65.22619      165.6  2834.380       97.93768 0.000000       0.000000 142.4185 2.461345 ?        ?        ?              ?        0.30 
1 1 1 -5  7  7  o 164.7212 1.927161  3791.006       88.69071 84.42224      177.2  3686.072       122.2068 3907.779       128.9173 162.4121 2.693185 167.2238 2.759321 -4.811615      3.855788 0.36 
1 1 1 -5  7  8  o 217.4324 1.978053  6605.325       120.1636 160.4711      -16.0  6659.135       171.4904 6553.422       168.4251 218.2996 2.811746 216.5605 2.783663 1.739014       3.956601 0.56 
1 1 1 -5  7  9  o 255.7770 2.489714  9140.940       177.9188 51.03753      -12.5  9245.864       231.7909 8990.462       277.5865 257.2233 3.225338 253.6255 3.917370 3.597824       5.074306 0.20 
1 1 1 -5  7  10 o 403.1082 3.462255  22708.14       389.9344 58.30143      -173.8 22139.63       536.3511 23345.52       567.9015 397.9622 4.823880 408.6475 4.974086 -10.68524      6.929022 0.29 
1 1 1 -5  7  11 o 155.2525 1.869554  3367.483       81.09374 182.6427      -104.6 3162.496       152.7759 3447.894       95.68629 150.4301 3.635042 157.0920 2.180142 -6.661972      4.238697 0.35 
1 1 1 -5  7  12 o 642.2300 6.690832  57707.54       1200.553 53.30117      136.5  62424.29       1838.232 54199.18       1585.371 667.3583 9.858948 621.9894 9.122988 45.36890       13.43234 0.42 
1 1 1 -5  7  14 o 243.1655 2.687563  8262.914       182.5876 126.8523      119.5  8548.422       264.5098 8003.043       252.3547 247.2874 3.828503 239.2714 3.774937 8.016006       5.376578 0.45 
1 1 1 -5  7  15 o 366.1400 3.484164  18741.59       356.4155 117.2232      -125.2 19519.36       477.4574 17762.72       535.6406 373.5569 4.574746 356.2618 5.381377 17.29514       7.063110 0.60 
1 1 1 -5  7  16 o 122.2752 1.434658  2089.001       49.01144 35.23504      77.5   2012.294       61.51598 2222.321       81.09917 120.0021 1.834799 126.0980 2.301959 -6.095909      2.943722 0.09 
1 1 1 -5  7  17 o 213.8434 2.775156  6394.514       165.8037 82.33876      56.5   6394.514       165.8037 0.000000       0.000000 213.8434 2.775156 ?        ?        ?              ?        0.40 
1 1 1 -5  7  18 o 106.4741 1.345333  1584.215       40.02067 17.15452      110.3  1561.423       51.14596 1620.207       64.27206 105.6937 1.732014 107.6493 2.136979 -1.955551      2.750736 0.05 
1 1 1 -5  7  19 o 79.47649 1.211830  882.7023       26.90862 34.01325      -156.0 847.8458       34.34232 938.1329       43.30737 77.88173 1.578277 81.91274 1.892342 -4.031013      2.464126 0.09 
1 1 1 -5  7  20 o 35.70543 1.271276  178.3999       12.66168 35.46882      -166.3 142.0084       16.77679 226.5598       19.29975 31.81129 1.896234 40.21842 1.721558 -8.407131      2.561145 0.04 
1 1 1 -5  7  21 o 84.23244 1.600467  991.9686       37.66492 95.42645      -172.5 951.6135       62.48949 1014.995       47.20284 82.39276 2.718329 85.18563 1.983312 -2.792870      3.364942 0.27 
1 1 1 -5  7  22 o 126.3539 1.526981  2232.183       53.90547 58.15800      54.8   2180.219       69.06089 2313.206       86.23587 124.8381 1.980042 128.5456 2.401153 -3.707542      3.112250 0.24 
1 1 1 -5  7  23 o 244.5820 2.743372  8383.673       187.4649 69.50417      -58.4  8669.823       274.9400 8135.059       256.2739 248.2855 3.963471 240.5666 3.812925 7.718918       5.499773 0.48 
1 1 1 -5  7  24 o 49.94924 1.364520  349.1236       19.02448 74.89715      127.0  317.2498       25.57843 388.5869       28.46120 47.57064 1.928525 52.65512 1.937954 -5.084476      2.734021 0.12 
1 1 1 -5  7  25 o 63.41344 1.356410  562.4015       24.03162 35.62105      -94.4  547.5960       32.27870 580.8134       35.99606 62.51489 1.850120 64.36812 2.004023 -1.853230      2.727462 0.07 
1 1 1 -5  7  26 o 64.18037 1.674370  577.1242       29.99807 19.98130      129.9  574.0499       33.50941 589.5306       67.31490 63.98489 1.876497 64.48837 3.752313 -0.5034714     4.195366 0.05 
1 1 1 -5  7  27 o 36.09601 1.568349  182.8638       15.77884 12.75567      136.1  188.4044       21.84610 176.8210       22.81469 36.56628 2.147825 35.39452 2.319894 1.171761       3.161497 0.02 
1 1 1 -5  7  28 o 28.50815 1.614151  114.3793       12.80401 24.32274      -126.0 111.3056       19.10949 116.8836       17.24840 27.98163 2.469684 28.73576 2.164308 -0.7541332     3.283834 0.04 
1 1 1 -5  7  29 o 14.36148 2.372239  29.91073       9.186460 40.56137      175.6  32.86628       16.25714 28.52431       11.13454 14.82439 3.880530 13.90276 2.957553 0.9216280      4.879102 0.03 
1 1 1 -5  7  30 o 28.23567 2.382591  114.0197       18.62046 4.613888      -111.3 114.0197       18.62046 0.000000       0.000000 28.23567 2.382591 ?        ?        ?              ?        0.01 
1 1 1 -5  7  31 o 10.55219 2.706987  16.63015       8.019018 27.26459      19.4   24.28802       12.45570 11.20920       10.47976 12.66067 3.434785 9.248707 3.260572 3.411962       4.735934 0.02 
1 1 1 -5  7  32 o 37.28641 3.092550  205.9656       31.92693 12.18906      -128.5 205.9656       31.92693 0.000000       0.000000 37.28641 3.092550 ?        ?        ?              ?        0.04 
1 1 1 -5  7  33 o 8.837006 3.306293  9.687826       10.99767 21.97276      171.5  7.891690       11.76679 22.09546       30.92665 8.615424 3.369910 13.21221 5.363780 -4.596783      6.334543 0.01 
1 1 1 -5  7  34 o 9.135043 3.068944  12.31555       9.247297 20.00557      23.7   6.296329       12.41480 19.81713       13.85944 8.360158 3.396772 11.24500 3.756826 -2.884840      5.064761 0.01 
1 1 1 -5  7  35 o 30.30993 2.162445  135.7325       18.19192 20.23813      -164.6 66.25815       22.36026 271.7531       31.28721 19.66032 4.198437 42.37347 2.656147 -22.71314      4.968097 0.05 
1 1 1 -5  7  36 o 6.897353 2.978380  1.233038       10.48134 17.60488      33.0   -3.408371      14.03339 7.088718       15.76254 7.198285 3.256719 8.902195 3.740866 -1.703910      4.959869 0.01 
1 1 1 -5  8  1  o 232.2729 2.955102  7540.360       191.7705 147.5371      -157.0 7699.991       338.1284 7464.665       232.8407 234.6002 5.158725 231.0762 3.606558 3.524033       6.294418 0.76 
1 1 1 -5  8  2  o 186.7917 2.469525  4875.827       128.8789 130.9600      52.1   5039.751       230.8029 4801.558       155.3551 189.8356 4.351639 185.3481 3.000035 4.487457       5.285544 0.66 
1 1 1 -5  8  3  o 207.6309 2.326206  6024.189       134.9432 117.8164      77.3   5894.801       187.0849 6164.508       194.8276 205.3586 3.260733 210.0016 3.320603 -4.643051      4.653900 0.65 
1 1 1 -5  8  4  o 245.4862 2.407995  8421.178       165.1557 42.81169      -75.7  9037.508       279.2332 8089.561       204.8230 254.2437 3.931027 240.5812 3.047238 13.66254       4.973794 0.34 
1 1 1 -5  8  5  o 231.4187 2.550748  7483.751       164.9213 53.10885      -22.0  7563.948       235.9077 7407.089       230.6491 232.6164 3.629868 230.1936 3.586308 2.422791       5.102700 0.35 
1 1 1 -5  8  6  o 250.1890 2.228618  8746.061       155.7811 48.95826      -132.2 8730.527       220.1068 8761.651       220.5092 249.9394 3.152013 250.3845 3.152162 -0.4450836     4.457725 0.31 
1 1 1 -5  8  7  o 318.3563 3.396903  14164.36       302.1394 135.3435      -57.9  14385.56       354.5877 13578.11       577.2620 320.8076 3.956108 311.5078 6.632743 9.299805       7.722958 0.63 
1 1 1 -5  8  8  o 275.2725 2.667267  10587.85       205.1352 152.8495      -66.8  9834.231       299.9535 11250.03       281.1670 265.2548 4.047435 283.7245 3.546963 -18.46973      5.381698 0.55 
1 1 1 -5  8  9  o 392.5881 3.709888  21539.54       406.9197 162.8548      144.3  20543.18       498.7780 23522.59       703.6639 383.3544 4.656890 410.1131 6.141166 -26.75870      7.707175 0.64 
1 1 1 -5  8  10 o 170.2747 1.994900  4050.744       94.90347 33.08570      -172.4 3748.780       176.8266 4172.917       112.4754 163.7775 3.864405 172.8196 2.329452 -9.042114      4.512202 0.07 
1 1 1 -5  8  11 o 159.7873 1.698885  3567.035       75.84330 38.69328      5.9    3579.995       97.39654 3547.070       120.8873 160.0724 2.177792 159.3276 2.715682 0.7448120      3.481050 0.08 
1 1 1 -5  8  12 o 183.6906 2.427551  4714.651       124.5851 78.11530      -66.5  4714.651       124.5851 0.000000       0.000000 183.6906 2.427551 ?        ?        ?              ?        0.20 
1 1 1 -5  8  13 f 91.06806 1.412864  1158.646       35.94822 181.3452      -136.0 1189.824       49.42758 1123.634       52.37750 92.28188 1.917088 89.67698 2.090513 2.604904       2.836454 0.26 
1 1 1 -5  8  14 o 109.8275 2.972811  1687.047       91.13596 100.4481      43.6   1687.047       91.13596 0.000000       0.000000 109.8275 2.972811 ?        ?        ?              ?        0.18 
1 1 1 -5  8  15 o 65.29241 1.341505  595.6141       24.47180 59.79949      -168.8 531.4462       30.74648 706.5255       40.42259 61.64600 1.787056 71.07675 2.037672 -9.430752      2.710291 0.08 
1 1 1 -5  8  16 o 334.6320 3.574696  15664.09       334.2084 16.06191      152.0  15786.95       388.4580 15314.04       655.6835 335.8642 4.139707 330.2115 7.107079 5.652618       8.224825 0.12 
1 1 1 -5  8  17 o 124.7363 1.623264  2174.402       56.57088 90.02038      29.7   2122.706       78.25244 2230.998       81.87720 123.2210 2.273015 126.3230 2.319902 -3.101974      3.247852 0.27 
1 1 1 -5  8  18 o 118.2479 1.419184  1954.125       46.88597 93.59981      -138.0 1950.410       60.17318 1959.865       74.80269 118.1191 1.823359 118.3826 2.261614 -0.2635574     2.905088 0.33 
1 1 1 -5  8  19 o 124.0256 1.889239  2150.835       65.46497 22.73857      17.7   2150.835       65.46497 0.000000       0.000000 124.0256 1.889239 ?        ?        ?              ?        0.09 
1 1 1 -5  8  20 o 100.8503 1.699611  1422.026       47.88917 30.16926      91.2   1417.967       81.82101 1424.141       59.06244 100.5806 2.914727 100.9027 2.095065 -0.3220901     3.589559 0.10 
1 1 1 -5  8  21 o 108.0886 1.388983  1633.145       41.94574 23.40371      -81.4  1615.232       53.94011 1660.548       66.71658 107.4706 1.796434 108.9387 2.192001 -1.468079      2.834086 0.09 
1 1 1 -5  8  22 o 40.53193 1.304634  229.8848       14.75471 61.29007      -122.1 211.9954       19.82725 252.0863       22.08798 38.88777 1.830031 42.41031 1.868707 -3.522537      2.615546 0.08 
1 1 1 -5  8  23 o 47.91868 1.293478  321.2449       17.30124 76.20535      79.8   297.5526       23.16475 351.1341       26.01843 46.08298 1.802663 50.06158 1.863479 -3.978600      2.592710 0.12 
1 1 1 -5  8  24 o 56.24461 1.720353  443.0558       27.00215 16.79489      -111.7 385.7229       38.35535 499.3918       38.02045 52.38147 2.629228 59.66057 2.285192 -7.279102      3.483525 0.03 
1 1 1 -5  8  25 o 60.86389 1.637880  518.7900       27.82644 20.02094      12.5   504.9257       30.77421 580.9368       65.15488 60.02493 1.837198 64.10046 3.653230 -4.075527      4.089179 0.04 
1 1 1 -5  8  26 o 34.14468 1.511962  163.5123       14.38787 42.85302      166.6  156.7266       20.82561 169.7088       19.90091 33.34577 2.248499 34.72912 2.060272 -1.383350      3.049667 0.06 
1 1 1 -5  8  27 o 57.73124 1.384717  466.7127       22.33483 6.944026      -120.1 441.0402       30.48838 496.4474       32.81188 56.02114 1.950899 59.43498 1.978719 -3.413837      2.778729 0.02 
1 1 1 -5  8  28 o 37.39808 1.699658  196.7806       17.71271 5.023944      26.6   187.6682       27.10073 203.5762       23.40317 36.32447 2.689443 37.94616 2.217135 -1.621685      3.485512 0.01 
1 1 1 -5  8  29 o 28.80675 1.595292  116.9739       12.78928 35.03212      87.6   110.8867       18.78590 122.2324       17.46029 27.87649 2.436498 29.34478 2.144462 -1.468296      3.245803 0.06 
1 1 1 -5  8  30 o 43.52724 1.418983  266.6858       17.23329 11.54499      -101.4 267.7274       24.44060 265.6559       24.30309 43.44478 2.019077 43.27719 2.015515 0.1675911      2.852888 0.03 
1 1 1 -5  8  31 o 25.90906 1.630670  95.27130       11.74411 38.47669      -97.7  76.96440       16.29664 115.0507       16.93936 22.99504 2.581112 28.32263 2.156906 -5.327591      3.363686 0.07 
1 1 1 -5  8  32 o 13.77991 3.489130  29.50361       13.44430 21.77165      102.2  29.71185       14.40181 28.09198       37.49733 13.78638 3.673084 14.71010 5.929771 -0.9237242     6.975222 0.02 
1 1 1 -5  8  33 o 26.77432 3.461339  110.8431       25.28719 20.86142      -83.5  110.8431       25.28719 0.000000       0.000000 26.77432 3.461339 ?        ?        ?              ?        0.05 
1 1 1 -5  8  34 o 12.04535 2.985416  22.83216       9.995931 10.11303      100.2  14.49585       13.42869 33.19082       14.96920 10.05677 3.672922 14.21233 3.725265 -4.155560      5.231439 0.01 
1 1 1 -5  8  35 o 24.19304 2.508006  88.53539       16.70672 8.957911      31.3   88.53539       16.70672 0.000000       0.000000 24.19304 2.508006 ?        ?        ?              ?        0.02 
1 1 1 -5  8  36 o 11.29408 3.801088  21.44862       14.18542 10.08960      10.3   -10.28919      19.09468 60.53812       21.19113 7.674842 3.587695 18.49272 4.197845 -10.81788      5.522088 0.01 
1 1 1 -5  9  1  o 294.7800 3.169800  12144.32       261.0602 117.6056      -21.9  12153.33       369.5495 12135.35       368.8411 294.8224 4.486435 294.6045 4.481147 0.2178955      6.341039 0.68 
1 1 1 -5  9  2  o 217.8454 2.166522  6630.879       131.8628 204.1603      134.3  6728.892       211.6979 6568.745       168.5544 219.4130 3.453373 216.8071 2.782632 2.605881       4.434955 0.76 
1 1 1 -5  9  3  o 344.2887 4.232475  16572.12       407.1252 102.7786      -36.9  15174.63       642.6541 17508.95       526.1799 329.2228 6.986772 353.8030 5.323067 -24.58023      8.783508 0.69 
1 1 1 -5  9  4  o 124.7531 1.591798  2174.356       55.48175 58.10967      -72.0  2082.943       76.48920 2275.855       80.59805 122.0960 2.242270 127.6245 2.260370 -5.528564      3.183873 0.18 
1 1 1 -5  9  5  o 231.1106 2.080969  7462.675       134.3681 174.2333      -150.8 7626.988       194.1643 7311.662       186.1400 233.6203 2.974734 228.7416 2.912620 4.878662       4.163219 0.63 
1 1 1 -5  9  6  o 159.3099 1.543743  3545.707       68.71134 190.9990      21.6   3809.925       103.2925 3335.986       92.02557 165.1312 2.238869 154.5207 2.131626 10.61050       3.091337 0.48 
1 1 1 -5  9  7  o 101.2691 1.972507  1432.810       55.80926 101.7441      127.1  0.000000       0.000000 1432.810       55.80926 ?        ?        101.2691 1.972507 ?              ?        0.16 
1 1 1 -5  9  8  o 37.14350 1.268185  192.9628       13.14132 118.4031      -96.6  153.7707       20.91253 218.5381       16.89344 33.09701 2.275399 39.52131 1.532852 -6.424301      2.743552 0.06 
1 1 1 -5  9  9  o 620.9158 7.443233  53949.83       1291.235 275.8211      139.8  53681.39       1573.465 54503.41       2259.544 619.1077 9.096622 623.0059 12.98129 -3.898193      15.85126 0.88 
1 1 1 -5  9  10 o 314.4543 3.004997  13817.37       264.0052 57.59882      -43.0  13423.17       330.3688 14513.92       439.1537 309.9080 3.815535 322.2043 4.878366 -12.29626      6.193284 0.24 
1 1 1 -5  9  11 o 398.8484 3.758552  22234.06       418.8314 160.5838      168.2  22418.13       544.5176 21967.37       655.4138 400.4266 4.867188 396.2991 5.919455 4.127563       7.663515 0.67 
1 1 1 -5  9  12 o 359.0837 3.405908  18021.03       341.6956 113.1555      83.0   17958.38       438.5727 18117.79       545.0653 358.4032 4.379847 359.9148 5.420483 -1.511627      6.968837 0.52 
1 1 1 -5  9  13 o 419.4173 3.948926  24592.77       462.7391 60.51308      -87.7  25315.33       614.3444 23645.25       703.5034 425.4176 5.168751 411.0361 6.125978 14.38150       8.015210 0.40 
1 1 1 -5  9  14 o 211.6318 2.137767  6258.509       126.4015 85.54734      -9.4   6419.706       165.5375 6033.090       195.7554 214.3186 2.764558 207.7399 3.372743 6.578735       4.360983 0.31 
1 1 1 -5  9  15 o 64.86846 1.615243  587.9648       29.27402 24.79167      -54.2  617.0305       45.63914 567.6474       38.15762 66.39635 2.464545 63.69587 2.147239 2.700474       3.268734 0.03 
1 1 1 -5  9  16 o 155.8199 1.678837  3392.983       73.08733 86.88281      76.0   3351.395       93.07314 3459.881       118.0434 154.8442 2.151388 157.3046 2.685898 -2.460449      3.441296 0.32 
1 1 1 -5  9  17 o 156.7500 1.688147  3434.129       73.93133 53.17462      -150.8 3352.766       93.30529 3571.385       121.1881 154.8571 2.156574 159.7874 2.714604 -4.930313      3.466971 0.22 
1 1 1 -5  9  18 o 82.28790 1.868217  946.7031       42.95108 51.93725      15.4   946.7031       42.95108 0.000000       0.000000 82.28790 1.868217 ?        ?        ?              ?        0.14 
1 1 1 -5  9  19 o 35.27754 1.488548  174.2664       14.63845 50.00578      -159.3 156.4061       24.90870 183.6893       18.09247 33.31890 2.698859 36.20158 1.794383 -2.882683      3.240934 0.06 
1 1 1 -5  9  20 o 46.49457 1.255926  302.3562       16.29969 20.11826      63.1   285.6342       19.73794 338.2114       28.90242 45.17369 1.566256 49.12454 2.110763 -3.950848      2.628398 0.03 
1 1 1 -5  9  21 o 180.8050 2.134159  4574.156       107.8073 36.22444      -0.7   4387.519       146.8311 4792.450       158.7958 176.9428 2.970124 184.9070 3.073795 -7.964233      4.274324 0.22 
1 1 1 -5  9  22 o 71.29003 1.241277  710.4193       24.72342 24.41028      -12.5  691.1320       31.86504 739.5910       39.18867 70.29981 1.622368 72.68060 1.931596 -2.380791      2.522527 0.06 
1 1 1 -5  9  23 o 64.68847 1.251034  585.0145       22.61032 67.10688      161.1  573.8994       29.52861 600.7676       35.15354 64.03159 1.651965 65.49146 1.923288 -1.459877      2.535355 0.14 
1 1 1 -5  9  24 o 45.11840 1.671471  285.2391       21.03353 93.61658      24.8   285.0117       22.91218 286.4580       53.03916 45.08745 1.822619 44.83933 4.285857 0.2481194      4.657308 0.14 
1 1 1 -5  9  25 o 87.40626 1.583623  1069.221       38.67275 31.27673      135.2  1023.654       57.35751 1107.202       52.36577 85.38698 2.406696 88.88180 2.108744 -3.494820      3.199842 0.10 
1 1 1 -5  9  26 o 73.70834 1.354055  760.3206       27.88455 45.20789      -143.6 739.6281       36.94335 787.7180       42.50927 72.62281 1.822198 74.91286 2.032910 -2.290047      2.730042 0.13 
1 1 1 -5  9  27 o 58.95052 1.577182  487.5212       25.95314 17.22744      -78.0  455.6592       41.60472 507.8176       33.20592 56.77525 2.629991 60.09343 1.980484 -3.318172      3.292289 0.05 
1 1 1 -5  9  28 o 29.68826 1.570991  124.0609       12.98436 31.61634      38.4   110.0584       19.18637 135.8927       17.63668 27.79190 2.497557 30.99671 2.048005 -3.204803      3.229879 0.05 
1 1 1 -5  9  29 o 19.25014 1.884303  52.72849       10.00469 26.68902      -156.9 58.09333       15.92792 49.23258       12.85760 19.97048 2.942806 18.44933 2.563579 1.521149       3.902825 0.03 
1 1 1 -5  9  30 o 39.05415 1.435718  214.9286       15.63894 18.61362      106.8  212.8331       22.05790 217.0466       22.17618 38.69038 2.047858 39.07563 2.038328 -0.3852501     2.889378 0.05 
1 1 1 -5  9  31 o 40.20914 1.757070  229.7519       19.69132 5.480124      -139.9 231.9843       21.58253 218.6629       48.10269 40.33807 1.920550 37.35052 4.714407 2.987545       5.090594 0.02 
1 1 1 -5  9  32 f 16.97984 2.031345  41.88888       9.445705 1.638566      -132.8 30.08445       13.31226 53.85784       13.40471 13.89099 3.446629 19.07759 2.581062 -5.186599      4.305941 0.00 
1 1 1 -5  9  33 o 24.16963 1.697449  83.96615       11.38957 14.28726      28.9   58.96949       15.31731 114.8784       17.03361 19.71389 2.864777 28.03926 2.191753 -8.325371      3.607038 0.03 
1 1 1 -5  9  34 o 21.29759 2.888037  69.72318       16.74238 23.29391      -51.2  0.000000       0.000000 69.72318       16.74238 ?        ?        21.29759 2.888037 ?              ?        0.05 
1 1 1 -5  9  35 o 11.96870 3.806777  24.07412       14.31847 20.65609      87.9   16.82654       29.58741 26.29055       16.36206 11.73381 5.034685 12.39168 4.080005 -0.6578779     6.480316 0.02 
1 1 1 -5  9  36 o 11.81194 3.621502  23.72668       13.08416 7.233031      -78.3  26.60938       20.64695 21.79213       16.91395 12.24352 4.540040 11.36307 4.126275 0.8804483      6.134991 0.01 
1 1 1 -5  10 1  o 233.9753 2.584947  7649.313       168.9789 179.2311      115.3  7721.733       241.1850 7579.490       236.8194 235.0524 3.672611 232.8783 3.639799 2.174057       5.170706 0.60 
1 1 1 -5  10 2  o 270.4774 5.856902  10232.28       442.5984 227.3828      -104.7 10232.28       442.5984 0.000000       0.000000 270.4774 5.856902 ?        ?        ?              ?        0.73 
1 1 1 -5  10 3  o 210.2927 2.106719  6178.702       123.7775 168.2538      162.1  6457.561       204.1016 6016.481       155.6712 214.9589 3.398445 207.5036 2.685170 7.455276       4.331231 0.53 
1 1 1 -5  10 4  o 279.3882 3.021797  10907.67       235.8762 87.64301      72.6   11496.06       351.5851 10426.07       318.0839 286.7753 4.388114 273.1124 4.168592 13.66287       6.052496 0.39 
1 1 1 -5  10 5  o 265.4673 3.335211  9848.240       247.3689 144.5220      74.3   10868.22       471.0234 9459.784       290.6819 278.7616 6.047817 260.1587 3.999161 18.60294       7.250474 0.52 
1 1 1 -5  10 6  o 272.5256 2.409454  10377.04       183.4580 45.50136      173.8  10775.01       269.3937 10032.85       250.5298 277.6754 3.472476 267.9454 3.346588 9.729980       4.822628 0.17 
1 1 1 -5  10 7  o 228.9238 2.536770  7322.310       162.2494 39.55742      -47.2  8549.816       375.0354 7039.664       179.9623 247.2822 5.428360 224.4559 2.869720 22.82629       6.140227 0.12 
1 1 1 -5  10 8  o 214.1551 2.141126  6407.663       128.1095 94.20214      -99.5  6885.509       216.0552 6148.562       159.0947 221.9705 3.483844 209.7714 2.714554 12.19907       4.416556 0.25 
1 1 1 -5  10 9  o 338.4332 3.217525  16005.75       304.2326 88.39957      128.3  16094.23       483.2740 15947.67       391.5573 339.2792 5.098300 337.7801 4.149067 1.499115       6.573235 0.38 
1 1 1 -5  10 10 f 333.1174 3.540535  15508.57       329.5164 248.2905      -127.9 15406.50       378.0102 15831.58       672.4598 331.9951 4.075314 336.3343 7.156232 -4.339233      8.235280 0.76 
1 1 1 -5  10 11 o 129.8072 1.874478  2354.181       67.98138 76.62743      94.0   2354.181       67.98138 0.000000       0.000000 129.8072 1.874478 ?        ?        ?              ?        0.15 
1 1 1 -5  10 12 f 327.7448 3.130204  15012.48       286.6284 107.2636      142.5  15049.49       369.7716 14956.77       453.6860 328.0987 4.033836 327.0221 4.965551 1.076569       6.397541 0.51 
1 1 1 -5  10 13 o 160.9562 1.936943  3619.863       87.10342 64.40025      136.2  3570.109       119.0019 3677.280       127.8378 159.8304 2.664918 162.2076 2.820833 -2.377151      3.880578 0.18 
1 1 1 -5  10 14 o 204.9727 3.263048  5874.134       186.8660 130.3050      18.6   5874.134       186.8660 0.000000       0.000000 204.9727 3.263048 ?        ?        ?              ?        0.48 
1 1 1 -5  10 15 o 96.40232 1.460691  1298.551       39.34203 95.42394      176.2  1274.237       51.88986 1331.425       60.33671 95.48677 1.945040 97.59995 2.212693 -2.113174      2.946047 0.22 
1 1 1 -5  10 16 o 90.19079 1.595588  1136.779       40.20627 54.71990      -70.4  1106.320       47.09975 1218.592       77.19177 88.96710 1.894866 93.28797 2.965422 -4.320869      3.519126 0.13 
1 1 1 -5  10 17 f 35.31610 1.447888  174.6013       14.25597 104.2148      35.1   174.6013       14.25597 0.000000       0.000000 35.31610 1.447888 ?        ?        ?              ?        0.12 
1 1 1 -5  10 18 o 31.47791 1.987918  139.1121       17.39368 23.33660      34.1   139.1121       17.39368 0.000000       0.000000 31.47791 1.987918 ?        ?        ?              ?        0.03 
1 1 1 -5  10 19 o 67.29540 1.774971  633.6609       33.34327 35.82038      -13.7  633.6609       33.34327 0.000000       0.000000 67.29540 1.774971 ?        ?        ?              ?        0.09 
1 1 1 -5  10 20 o 220.3641 2.220796  6794.880       136.7289 54.47162      -169.1 6576.693       170.6216 7186.450       228.5726 216.6878 2.818311 226.3159 3.614917 -9.628113      4.583721 0.40 
1 1 1 -5  10 21 o 26.16404 1.464107  96.00644       10.65988 62.26921      7.1    78.42185       13.92218 120.9235       16.57254 23.57675 2.136727 29.32808 2.035152 -5.751333      2.950838 0.06 
1 1 1 -5  10 22 o 57.66586 1.205976  464.8354       19.42980 78.08053      152.9  456.3132       25.34886 476.9738       30.25276 57.09910 1.590529 58.35864 1.857816 -1.259537      2.445662 0.15 
1 1 1 -5  10 23 o 90.79254 1.533521  1152.977       38.90010 73.86820      -11.3  1135.509       43.21581 1227.568       89.30054 90.08794 1.716980 93.39019 3.428307 -3.302254      3.834228 0.23 
1 1 1 -5  10 24 o 36.03217 1.414863  181.8808       14.21577 9.158119      9.5    153.8043       19.55115 213.3748       20.70687 33.06542 2.127642 38.99055 1.906616 -5.925129      2.856930 0.01 
1 1 1 -5  10 25 o 80.90199 1.341719  915.6687       30.32716 17.97284      -163.5 862.9387       38.89257 997.4669       48.44059 78.49494 1.773430 84.35480 2.055364 -5.859856      2.714696 0.06 
1 1 1 -5  10 26 o 17.81312 2.049327  45.11321       10.01349 48.85064      156.5  25.83851       18.28370 53.37167       11.96795 13.55696 4.300501 19.36306 2.254364 -5.806097      4.855561 0.04 
1 1 1 -5  10 27 o 79.17229 1.357491  878.2345       30.02762 35.11668      28.9   861.1414       39.37280 901.9982       46.42398 78.31060 1.799554 80.05161 2.077441 -1.741013      2.748482 0.15 
1 1 1 -5  10 28 o 109.2867 1.485739  1676.371       45.36498 31.82368      -83.5  1727.897       60.14219 1608.359       69.09757 110.7679 1.943365 106.6863 2.318159 4.081581       3.024984 0.20 
1 1 1 -5  10 29 o 26.76181 1.582432  101.1092       11.77900 17.09002      155.6  89.31136       17.42908 111.0281       15.98101 24.93506 2.537099 27.94956 2.061029 -3.014498      3.268748 0.03 
1 1 1 -5  10 30 o 12.53872 3.569836  23.70685       13.10501 11.70690      -42.6  23.70685       13.10501 0.000000       0.000000 12.53872 3.569836 ?        ?        ?              ?        0.01 
1 1 1 -5  10 31 o 48.95211 2.573791  347.7984       35.07736 24.27992      -143.6 347.7984       35.07736 0.000000       0.000000 48.95211 2.573791 ?        ?        ?              ?        0.09 
1 1 1 -5  10 32 o 31.51490 1.445677  141.0569       12.69520 31.43283      33.5   125.4353       17.09343 160.2735       18.95854 29.45025 2.091044 33.32949 2.045799 -3.879240      2.925365 0.08 
1 1 1 -5  10 33 o 33.36246 2.904708  168.3991       26.80554 31.94483      -149.6 168.3991       26.80554 0.000000       0.000000 33.36246 2.904708 ?        ?        ?              ?        0.09 
1 1 1 -5  10 34 o 16.66179 2.417822  41.95776       10.92691 12.37640      9.7    26.67347       14.15127 64.52608       17.19581 12.66245 3.740926 20.25460 3.140299 -7.592150      4.884262 0.02 
1 1 1 -5  10 35 o 6.308152 2.885356  -5.018629      11.39865 13.03145      118.8  -20.66644      17.71467 6.038077       14.89084 6.632949 3.198635 8.620561 3.630026 -1.987612      4.838218 0.01 
1 1 1 -5  11 1  o 263.5595 2.867851  9706.103       211.1767 163.9949      -68.6  10413.64       320.2891 9161.986       280.8753 272.9584 4.199860 256.0380 3.926435 16.92041       5.749410 0.51 
1 1 1 -5  11 2  o 352.4609 4.315089  17363.91       424.9243 156.8369      13.3   0.000000       0.000000 17363.91       424.9243 ?        ?        352.4609 4.315089 ?              ?        0.60 
1 1 1 -5  11 3  o 410.8513 3.868515  23591.06       444.0581 93.78263      162.4  24702.45       736.9725 22957.56       556.4039 420.2619 6.276541 405.2410 4.914350 15.02097       7.971562 0.47 
1 1 1 -5  11 4  o 252.3470 2.467255  8897.266       173.9494 59.28848      -12.5  8753.757       271.5758 8997.102       226.5137 250.2697 3.883935 253.7431 3.195136 -3.473373      5.029299 0.20 
1 1 1 -5  11 5  o 224.5065 2.230958  7042.132       139.9365 110.8571      69.6   6805.852       214.7745 7216.431       184.4655 220.6840 3.483382 227.2559 2.905288 -6.571899      4.535929 0.31 
1 1 1 -5  11 6  o 185.6370 2.997963  4815.376       155.4897 271.5868      -162.1 0.000000       0.000000 4815.376       155.4897 ?        ?        185.6370 2.997963 ?              ?        0.55 
1 1 1 -5  11 7  o 326.2819 3.112622  14876.52       283.7463 243.8508      123.5  15707.34       474.0086 14412.56       354.2222 335.1838 5.061653 321.1233 3.948145 14.06052       6.419359 0.73 
1 1 1 -5  11 8  o 463.8701 4.343905  30078.21       562.9729 152.5194      -13.3  31265.59       927.5640 29385.72       708.3648 472.6931 7.023504 458.4079 5.530878 14.28516       8.939812 0.69 
1 1 1 -5  11 9  o 32.05658 1.607507  143.9284       14.35135 45.46518      -20.5  0.000000       0.000000 143.9284       14.35135 ?        ?        32.05658 1.607507 ?              ?        0.02 
1 1 1 -5  11 10 o 327.8506 3.132453  15021.22       286.9270 21.38857      -5.7   14349.01       352.7837 16334.84       493.1605 320.3937 3.941066 341.7690 5.164697 -21.37524      6.496621 0.11 
1 1 1 -5  11 11 o 347.5884 3.703721  16888.38       359.6785 117.3594      51.0   18032.27       442.3055 14655.19       618.0064 359.1195 4.408315 323.5450 6.836716 35.57449       8.134735 0.57 
1 1 1 -5  11 12 o 180.6835 1.880249  4561.464       94.91711 154.5440      30.3   4484.029       119.1356 4696.038       157.0551 179.1325 2.380435 183.2991 3.066769 -4.166565      3.882208 0.44 
1 1 1 -5  11 13 o 234.9725 2.334726  7716.000       153.2724 94.96430      135.9  7514.147       191.4387 8076.435       255.8149 231.8502 2.955367 240.3165 3.810056 -8.466309      4.821900 0.41 
1 1 1 -5  11 14 o 42.67778 1.150517  254.6586       13.70596 42.66759      -50.7  246.7764       15.62586 280.9519       28.53933 42.00526 1.333152 44.77589 2.288928 -2.770634      2.648865 0.04 
1 1 1 -5  11 15 o 63.66576 1.686829  566.8500       29.97817 51.73178      155.8  566.8500       29.97817 0.000000       0.000000 63.66576 1.686829 ?        ?        ?              ?        0.09 
1 1 1 -5  11 16 o 271.5203 4.205286  10333.29       319.0132 88.40639      4.9    10211.27       444.1220 10463.36       458.5283 269.4772 5.898880 272.7469 6.017213 -3.269775      8.426365 0.56 
1 1 1 -5  11 17 o 229.2258 2.556179  7351.964       163.7064 92.61948      -79.5  7278.156       186.4206 7600.686       342.2142 228.0156 2.926297 232.4675 5.268960 -4.451889      6.027036 0.59 
1 1 1 -5  11 18 o 61.05721 1.741092  521.6476       29.67057 50.38041      -106.3 521.6476       29.67057 0.000000       0.000000 61.05721 1.741092 ?        ?        ?              ?        0.11 
1 1 1 -5  11 19 o 167.3673 2.294142  3919.744       107.2758 94.59480      151.2  3919.744       107.2758 0.000000       0.000000 167.3673 2.294142 ?        ?        ?              ?        0.49 
1 1 1 -5  11 20 o 38.10316 1.186756  203.1164       12.61837 47.46155      11.4   178.9731       16.21731 240.1588       20.08768 35.73929 1.628414 41.40364 1.740404 -5.664352      2.383430 0.06 
1 1 1 -5  11 21 o 117.1627 1.833994  1920.272       60.03415 14.17096      76.7   1920.272       60.03415 0.000000       0.000000 117.1627 1.833994 ?        ?        ?              ?        0.06 
1 1 1 -5  11 22 o 65.25508 1.279694  595.3212       23.33089 32.67726      39.0   578.2371       27.67663 637.2736       43.37064 64.30058 1.540591 67.41654 2.305995 -3.115959      2.773271 0.07 
1 1 1 -5  11 23 o 169.2894 1.827122  4011.300       86.41877 71.18893      174.4  3927.262       109.2764 4151.606       141.1981 167.4033 2.336423 171.9595 2.938947 -4.556198      3.754502 0.39 
1 1 1 -5  11 24 o 93.74429 1.360625  1229.225       35.63642 54.21471      -64.8  1163.463       44.58361 1345.581       59.30407 91.16372 1.750420 97.98383 2.166303 -6.820114      2.785111 0.18 
1 1 1 -5  11 25 o 57.28035 1.560754  459.7054       24.95433 20.04561      -122.8 437.7078       40.97886 472.6705       31.46017 55.73730 2.638993 58.03624 1.942959 -2.298931      3.277099 0.05 
1 1 1 -5  11 26 o 44.91254 1.358693  282.7062       17.02943 47.54287      59.8   256.7945       23.10381 313.5304       25.19884 42.72856 1.940392 47.22619 1.913760 -4.497631      2.725362 0.10 
1 1 1 -5  11 27 o 18.97205 1.799367  51.02027       9.423720 9.542158      125.5  41.86448       15.54131 56.34414       11.85096 16.84558 3.419060 19.88453 2.168267 -3.038946      4.048624 0.01 
1 1 1 -5  11 28 o 36.97662 1.665680  192.6408       17.16379 17.84266      -65.2  136.1824       30.20004 219.5782       20.86032 30.56308 3.606058 39.43338 1.898999 -8.870293      4.075518 0.04 
1 1 1 -5  11 29 f 12.47235 3.515593  23.23844       12.77437 35.80298      112.3  23.67548       13.39867 18.87376       42.34270 12.59439 3.617336 15.06364 6.213901 -2.469244      7.190111 0.03 
1 1 1 -5  11 30 o 19.82345 1.772516  56.08566       9.713553 15.57392      -68.1  34.89577       14.48775 73.38961       13.09210 15.12001 3.498941 22.60963 2.096426 -7.489624      4.078920 0.02 
1 1 1 -5  11 31 o 9.501270 2.704895  13.52044       7.524100 6.380359      73.9   9.275112       11.67062 16.54008       9.842735 8.945373 3.392999 10.47990 3.125853 -1.534530      4.613393 0.00 
1 1 1 -5  11 32 o 25.83462 3.029744  100.8905       21.45347 5.549562      43.0   100.8905       21.45347 0.000000       0.000000 25.83462 3.029744 ?        ?        ?              ?        0.01 
1 1 1 -5  11 33 o 16.90728 3.207683  44.99633       14.59803 11.12792      -153.8 44.99633       14.59803 0.000000       0.000000 16.90728 3.207683 ?        ?        ?              ?        0.02 
1 1 1 -5  11 34 o 11.66650 4.299740  22.04445       18.46953 6.628027      151.7  22.04445       18.46953 0.000000       0.000000 11.66650 4.299740 ?        ?        ?              ?        0.01 
1 1 1 -5  11 35 o 7.307016 3.325202  -4.135584      14.89199 17.49379      -46.1  1.324876       17.52261 -18.33713      28.25869 8.459430 3.746013 8.742199 4.168663 -0.2827692     5.604495 0.01 
1 1 1 -5  12 1  o 649.5276 7.793582  59042.09       1414.313 206.2964      -65.7  58284.61       1708.576 60690.90       2520.775 645.0681 9.480208 657.2871 13.72676 -12.21899      16.68228 0.84 
1 1 1 -5  12 2  o 694.5817 6.431499  67478.89       1248.091 297.9826      69.2   67745.56       1982.389 67303.77       1606.444 695.2969 10.20488 693.3942 8.292289 1.902710       13.14920 0.90 
1 1 1 -5  12 3  o 296.7578 2.862111  12305.34       237.3009 85.31311      61.9   11485.93       349.4352 13006.67       323.2775 286.6595 4.363043 305.0684 3.792866 -18.40884      5.781175 0.31 
1 1 1 -5  12 4  o 385.6300 4.068156  20784.83       438.3078 128.4720      -34.8  20644.07       871.7228 20832.46       507.0664 384.0260 8.124693 386.0381 4.701363 -2.012146      9.386876 0.56 
1 1 1 -5  12 5  o 332.8846 3.170617  15484.91       294.8820 194.4014      -155.3 16083.05       484.8969 15133.88       371.4653 339.1650 5.117143 329.0568 4.040514 10.10822       6.520038 0.66 
1 1 1 -5  12 6  o 227.0934 2.249336  7205.492       142.7150 118.7833      -11.1  7474.418       233.6738 7045.503       180.2350 231.2613 3.616564 224.5461 2.872916 6.715256       4.618785 0.35 
1 1 1 -5  12 7  o 144.1207 2.033808  2901.998       81.89304 163.0499      151.0  3364.927       160.0655 2737.859       95.31195 155.1645 3.692279 139.9811 2.437065 15.18344       4.424049 0.32 
1 1 1 -5  12 8  o 281.1018 2.718576  11041.54       213.5089 42.87311      -174.5 11504.50       351.2043 10770.14       268.9070 286.8701 4.381914 277.6011 3.467130 9.268982       5.587679 0.18 
1 1 1 -5  12 9  o 184.5843 1.900650  4760.317       98.01842 130.6608      75.5   5042.916       162.4632 4598.576       122.9080 189.9614 3.061109 181.4128 2.424943 8.548630       3.905219 0.35 
1 1 1 -5  12 10 o 439.7927 3.780931  27037.77       464.5769 108.5581      170.4  29413.75       715.3162 25304.39       610.9745 458.5263 5.583712 425.3395 5.141343 33.18677       7.590207 0.63 
1 1 1 -5  12 11 o 277.2808 2.690928  10744.79       208.4648 194.4768      -41.0  10626.81       265.2195 10935.51       337.2043 275.7184 3.442935 279.6410 4.316000 -3.922516      5.521019 0.68 
1 1 1 -5  12 12 o 137.1109 1.738780  2626.762       66.60818 14.99895      -40.8  2796.840       78.57280 2192.359       125.5727 141.4754 1.987836 125.1649 3.594613 16.31050       4.107643 0.04 
1 1 1 -5  12 13 o 248.7899 2.733892  8652.914       190.0312 169.9702      120.0  8574.253       216.5397 8916.482       396.3712 247.6285 3.129868 252.2542 5.624098 -4.625687      6.436347 0.69 
1 1 1 -5  12 14 o 138.0505 1.564869  2663.139       60.35686 100.5486      -99.7  2665.933       75.98501 2658.364       99.35419 138.1101 1.969208 137.8893 2.578961 0.2208252      3.244814 0.34 
1 1 1 -5  12 15 o 65.01315 1.618102  590.7200       29.39123 56.21997      -152.1 522.4994       42.99977 650.5413       40.26576 61.07188 2.525528 68.18185 2.116326 -7.109966      3.295015 0.10 
1 1 1 -5  12 16 o 57.44909 2.898212  463.1071       46.36807 69.18507      148.4  0.000000       0.000000 463.1071       46.36807 ?        ?        57.44909 2.898212 ?              ?        0.14 
1 1 1 -5  12 17 o 29.95057 1.335962  125.6216       11.15105 54.19135      -102.2 120.2514       11.90994 163.7776       31.74655 29.29484 1.459749 34.02078 3.384817 -4.725941      3.686170 0.06 
1 1 1 -5  12 18 o 195.1139 2.241330  5326.302       122.1813 41.90154      -75.5  5305.260       139.6546 5394.959       252.2655 194.6813 2.567558 195.8814 4.609499 -1.200089      5.276347 0.28 
1 1 1 -5  12 19 o 78.96028 1.847677  871.9868       40.76106 16.45229      -109.6 871.9868       40.76106 0.000000       0.000000 78.96028 1.847677 ?        ?        ?              ?        0.05 
1 1 1 -5  12 20 f 29.44738 1.504880  121.5590       12.34004 34.20641      163.3  121.5520       13.15341 121.6110       35.64489 29.43945 1.605256 29.05000 4.540287 0.3894482      4.815709 0.04 
1 1 1 -5  12 21 o 90.64145 1.274545  1148.556       32.27697 46.37774      25.5   1083.398       39.87299 1272.416       54.97440 88.01296 1.621516 95.34720 2.063677 -7.334236      2.624515 0.15 
1 1 1 -5  12 22 o 27.13251 1.388484  103.2135       10.49048 19.09514      -177.0 78.70261       14.08800 133.7199       15.71684 23.60880 2.159717 30.85766 1.831255 -7.248856      2.831585 0.02 
1 1 1 -5  12 23 o 87.53611 1.405647  1071.788       34.37751 54.57305      -82.4  987.3243       38.91497 1371.943       73.35924 83.99520 1.658255 98.84040 2.658913 -14.84520      3.133629 0.17 
1 1 1 -5  12 24 f 111.9075 1.857281  1754.249       58.06945 36.06297      159.0  1626.318       93.02889 1835.917       74.32819 107.4429 3.102304 114.3938 2.325628 -6.950920      3.877221 0.16 
1 1 1 -5  12 25 o 52.21869 1.253982  381.5509       18.29482 64.09737      9.0    391.3387       24.53180 369.2863       27.46082 52.82496 1.664262 51.28002 1.920093 1.544937       2.540969 0.14 
1 1 1 -5  12 26 o 48.09623 1.286887  324.1854       17.27714 22.20232      79.2   324.1086       23.40234 324.2774       25.61435 48.02593 1.747016 48.01037 1.913410 0.1556015E-01  2.590985 0.06 
1 1 1 -5  12 27 o 9.510550 2.463471  13.26786       6.597669 14.20934      115.7  10.82489       12.75956 14.15940       7.708104 9.693534 3.573602 9.842697 2.714995 -0.1491632     4.487966 0.01 
1 1 1 -5  12 28 o 40.09622 1.772486  226.9146       19.80717 32.96632      -156.3 228.8390       21.26115 214.2706       54.49755 40.23645 1.896620 37.45712 5.360149 2.779327       5.685804 0.09 
1 1 1 -5  12 29 o 17.37463 2.159348  43.51428       10.25659 36.98894      17.5   26.28355       25.72846 46.76998       11.18367 13.95441 5.085872 17.99259 2.275551 -4.038174      5.571734 0.05 
1 1 1 -5  12 30 o 30.98521 1.431446  135.7822       12.35849 20.61989      131.3  114.2878       17.15225 158.9882       17.82206 28.18356 2.195595 33.37550 1.919353 -5.191935      2.916256 0.05 
1 1 1 -5  12 31 o 43.47380 2.618091  276.7184       31.65235 14.14217      146.3  276.7184       31.65235 0.000000       0.000000 43.47380 2.618091 ?        ?        ?              ?        0.05 
1 1 1 -5  12 32 o 19.55241 1.881835  55.46536       10.15317 42.01015      -65.2  29.11363       13.73658 87.19781       15.07391 13.47351 3.586122 24.38214 2.237739 -10.90863      4.227026 0.07 
1 1 1 -5  12 33 o 5.332007 2.469902  -6.155206      8.731784 34.34001      105.1  -16.70287      12.23370 4.798245       12.46681 5.494209 2.651642 8.069135 3.354052 -2.574925      4.275613 0.01 
1 1 1 -5  12 34 o 9.032889 3.877664  5.425601       17.56690 8.084594      -60.8  5.425601       17.56690 0.000000       0.000000 9.032889 3.877664 ?        ?        ?              ?        0.01 
1 1 1 -5  12 35 o 7.526794 3.720561  -44.53467      28.70347 4.261537      -15.4  -44.53467      28.70347 0.000000       0.000000 7.526794 3.720561 ?        ?        ?              ?        0.00 
1 1 1 -5  13 1  o 385.4778 3.645356  20766.78       392.5999 294.4330      -148.8 21512.38       644.5186 20326.92       495.0411 392.1996 5.881898 381.3216 4.646640 10.87796       7.495865 0.82 
1 1 1 -5  13 2  o 552.9394 6.650877  42773.25       1027.466 126.2881      1.3    42987.42       1264.760 42357.59       1761.987 554.1155 8.169532 549.4509 11.47791 4.664673       14.08843 0.69 
1 1 1 -5  13 3  o 225.8199 2.513826  7125.215       158.6018 8.811446      95.3   6342.180       284.6228 7477.854       191.0049 212.9910 4.782969 231.3311 2.955287 -18.34010      5.622323 0.03 
1 1 1 -5  13 4  o 58.18078 1.644527  473.2901       26.70518 15.33095      -110.9 0.000000       0.000000 473.2901       26.70518 ?        ?        58.18078 1.644527 ?              ?        0.01 
1 1 1 -5  13 5  o 208.9638 3.320178  6102.323       193.8399 163.7922      35.1   0.000000       0.000000 6102.323       193.8399 ?        ?        208.9638 3.320178 ?              ?        0.46 
1 1 1 -5  13 6  o 184.0552 2.995243  4733.958       154.0249 238.2095      168.3  0.000000       0.000000 4733.958       154.0249 ?        ?        184.0552 2.995243 ?              ?        0.55 
1 1 1 -5  13 7  o 261.7810 4.028368  9579.484       294.6308 124.4701      -54.1  0.000000       0.000000 9579.484       294.6308 ?        ?        261.7810 4.028368 ?              ?        0.45 
1 1 1 -5  13 8  o 417.6323 4.396080  24386.01       512.9446 138.4504      -100.1 25195.28       751.2390 23679.18       702.0800 424.3098 6.337008 411.3714 6.108600 12.93839       8.801855 0.69 
1 1 1 -5  13 9  o 185.6550 2.485232  4816.464       128.9093 105.7868      27.6   5226.904       237.0285 4644.076       153.6137 193.3403 4.388007 182.2889 3.016191 11.05142       5.324661 0.33 
1 1 1 -5  13 10 o 212.0622 1.952193  6283.556       115.6636 115.3207      168.3  7032.890       180.0733 5757.280       150.9100 224.3212 2.873215 202.9678 2.661214 21.35338       3.916303 0.41 
1 1 1 -5  13 11 o 147.6508 1.619060  3046.052       66.78970 92.25627      51.8   2976.098       83.27302 3172.210       111.8292 145.9371 2.042339 150.6524 2.656857 -4.715378      3.351125 0.27 
1 1 1 -5  13 12 o 153.2630 1.674646  3282.270       71.70863 76.15063      -35.4  3489.082       95.28924 3012.213       108.8886 158.0035 2.158571 146.7924 2.655021 11.21112       3.421778 0.26 
1 1 1 -5  13 13 o 128.0299 1.488297  2290.471       53.23678 118.6501      -156.5 2240.491       65.75648 2385.554       90.69685 126.6155 1.858836 130.6277 2.485112 -4.012283      3.103394 0.37 
1 1 1 -5  13 14 o 244.2708 5.397768  8376.032       368.3805 125.2946      19.8   8376.032       368.3805 0.000000       0.000000 244.2708 5.397768 ?        ?        ?              ?        0.64 
1 1 1 -5  13 15 o 178.9782 2.387867  4480.475       119.4046 9.351511      -18.0  4480.475       119.4046 0.000000       0.000000 178.9782 2.387867 ?        ?        ?              ?        0.06 
1 1 1 -5  13 16 o 127.8224 1.512593  2283.813       54.01819 50.13474      140.7  2326.732       68.05590 2210.730       88.80672 128.9959 1.888334 125.6918 2.528880 3.304184       3.156112 0.23 
1 1 1 -5  13 17 o 45.63615 1.237346  291.2826       15.76195 73.39313      -11.0  276.8555       17.07954 374.1141       40.92459 44.48433 1.375881 51.61005 2.849231 -7.125721      3.164043 0.12 
1 1 1 -5  13 18 o 131.9496 1.696197  2434.544       62.53097 104.1569      175.1  2417.263       70.77830 2496.004       133.4776 131.4619 1.927034 133.3332 3.586361 -1.871277      4.071295 0.45 
1 1 1 -5  13 19 o 91.59843 1.421703  1172.972       36.38376 67.81315      92.7   1163.512       40.68344 1210.762       81.31532 91.21927 1.596321 92.87312 3.138310 -1.653854      3.520970 0.22 
1 1 1 -5  13 20 o 41.08829 1.613306  236.4652       18.48421 57.69421      -26.9  242.2915       20.55076 211.7879       42.29393 41.58091 1.773051 38.60616 3.978006 2.974743       4.355254 0.08 
1 1 1 -5  13 21 o 22.94057 1.302885  73.81565       8.316336 33.45162      -116.9 72.62929       11.36209 75.18463       12.20528 22.71201 1.805419 23.10023 1.908131 -0.3882141     2.626880 0.03 
1 1 1 -5  13 22 o 146.0481 1.639124  2984.474       66.88345 34.65401      -27.2  2846.436       82.50760 3249.029       114.2227 142.5626 2.071465 152.1788 2.686503 -9.616211      3.392384 0.18 
1 1 1 -5  13 23 o 41.37077 2.619162  241.1976       30.11837 71.66239      45.3   241.1976       30.11837 0.000000       0.000000 41.37077 2.619162 ?        ?        ?              ?        0.11 
1 1 1 -5  13 24 o 37.08902 1.299336  192.6933       13.44331 50.71662      62.9   179.2253       17.93926 209.9438       20.30279 35.72086 1.803346 38.65906 1.885408 -2.938202      2.608988 0.08 
1 1 1 -5  13 25 o 33.87657 1.316474  160.9050       12.43641 19.13145      -176.9 162.4561       17.05554 159.1439       18.17308 33.98571 1.802663 33.61789 1.943130 0.3678246      2.650537 0.03 
1 1 1 -5  13 26 o 85.63716 1.313547  1027.593       31.42813 16.46399      -116.6 963.9920       39.13478 1143.114       52.74246 82.86244 1.690419 90.11246 2.094907 -7.250015      2.691868 0.08 
1 1 1 -5  13 27 o 39.96731 1.652453  224.9338       18.41226 8.011422      -14.4  230.9209       19.76666 185.6821       50.61205 40.47678 1.752049 34.99945 5.345088 5.477329       5.624913 0.02 
1 1 1 -5  13 28 o 24.52848 1.428868  84.85052       9.749649 14.24020      38.6   90.23592       14.67954 80.59991       13.04152 25.16141 2.107519 23.79946 1.979225 1.361952       2.891188 0.02 
1 1 1 -5  13 29 o 44.10815 1.306944  273.9542       16.08820 10.25820      86.5   272.6182       21.91209 275.5166       23.69689 43.84766 1.792433 44.02833 1.931106 -0.1806641     2.634765 0.03 
1 1 1 -5  13 30 o 7.253741 2.686846  6.178453       7.227823 6.881069      -10.9  0.000000       0.000000 6.178453       7.227823 ?        ?        7.253741 2.686846 ?              ?        0.00 
1 1 1 -5  13 31 o 6.158783 2.478998  2.873529       6.543060 6.783751      94.3   14.03234       11.11055 -3.051202      8.095820 9.858394 3.363596 5.582148 2.504010 4.276246       4.193310 0.00 
1 1 1 -5  13 32 o 14.17401 2.225475  29.96445       8.523023 6.789032      -94.7  22.47516       12.59329 36.29421       11.57744 11.84920 3.536091 15.37255 2.798676 -3.523347      4.509604 0.01 
1 1 1 -5  13 33 o 21.45571 2.277007  68.70411       13.44139 4.089651      -157.6 57.54611       18.73025 80.55199       19.30059 18.66781 3.721843 22.64180 3.135069 -3.973988      4.866290 0.01 
1 1 1 -5  13 34 o 11.77933 4.198698  23.64750       17.41896 9.642970      41.5   23.64750       17.41896 0.000000       0.000000 11.77933 4.198698 ?        ?        ?              ?        0.01 
1 1 1 -5  13 35 o 8.533183 3.410593  8.861321       12.29383 13.46145      -174.3 7.237203       17.34336 10.50155       17.42916 9.065551 3.871394 9.513624 3.961061 -0.4480734     5.538745 0.01 
1 1 1 -5  14 1  o 301.0125 3.240616  12662.55       272.5354 76.79908      3.4    11981.47       364.5047 13526.00       410.4133 292.7539 4.456455 311.0374 4.722784 -18.28348      6.493433 0.33 
1 1 1 -5  14 2  o 65.81581 1.416337  605.1656       26.04400 91.01878      12.0   614.9299       48.79211 601.2751       30.79846 66.28592 2.639897 65.58132 1.682274 0.7045975      3.130352 0.09 
1 1 1 -5  14 3  o 278.9404 3.497871  10874.50       272.6002 72.35268      177.6  11064.12       339.7990 10532.11       456.6149 281.3267 4.323150 274.3905 5.956212 6.936188       7.359762 0.30 
1 1 1 -5  14 4  o 257.4954 2.516762  9264.661       181.0599 68.51926      -54.6  9415.013       237.5698 9056.308       279.6638 259.5535 3.276072 254.5371 3.932552 5.016449       5.118361 0.26 
1 1 1 -5  14 5  o 138.9969 1.992812  2699.375       77.38951 119.4475      -175.2 0.000000       0.000000 2699.375       77.38951 ?        ?        138.9969 1.992812 ?              ?        0.25 
1 1 1 -5  14 6  o 131.3896 2.365669  2412.192       86.84121 112.8088      147.4  0.000000       0.000000 2412.192       86.84121 ?        ?        131.3896 2.365669 ?              ?        0.25 
1 1 1 -5  14 7  o 425.5929 3.998400  25322.60       475.4353 72.82049      -5.9   25469.50       755.7646 25226.40       611.6168 426.5736 6.341351 424.6741 5.154812 1.899475       8.172198 0.48 
1 1 1 -5  14 8  o 131.5252 1.678718  2416.941       61.68756 124.0171      -17.0  2652.351       92.17413 2225.964       83.02084 137.7707 2.394647 126.2125 2.354365 11.55811       3.358179 0.28 
1 1 1 -5  14 9  o 50.17535 1.610802  352.1128       22.55175 58.21420      -9.8   0.000000       0.000000 352.1128       22.55175 ?        ?        50.17535 1.610802 ?              ?        0.06 
1 1 1 -5  14 10 o 274.6674 2.665086  10544.93       204.5168 37.94682      -41.3  10516.11       321.6776 10564.49       264.9633 274.1754 4.199344 274.8687 3.450242 -0.6933594     5.434948 0.22 
1 1 1 -5  14 11 o 154.1869 2.594759  3323.321       111.7777 63.79633      176.8  3323.321       111.7777 0.000000       0.000000 154.1869 2.594759 ?        ?        ?              ?        0.23 
1 1 1 -5  14 12 o 126.1828 2.256830  2225.695       79.56281 91.07465      123.0  2225.695       79.56281 0.000000       0.000000 126.1828 2.256830 ?        ?        ?              ?        0.29 
1 1 1 -5  14 13 o 235.3449 3.042886  7749.290       200.0789 113.2541      -5.9   8047.560       355.2959 7610.778       242.1190 239.4531 5.310787 233.1435 3.717019 6.309631       6.482336 0.59 
1 1 1 -5  14 14 o 169.7954 1.804100  4030.295       85.58494 13.55323      29.1   3953.139       106.8355 4168.506       142.9888 168.1275 2.274396 172.5794 2.965529 -4.451874      3.737277 0.08 
1 1 1 -5  14 15 o 94.07851 1.571708  1237.211       41.31170 150.6964      92.4   1237.211       41.31170 0.000000       0.000000 94.07851 1.571708 ?        ?        ?              ?        0.46 
1 1 1 -5  14 16 o 86.33311 1.258394  1041.687       30.35322 66.41869      -42.9  1072.753       37.22923 980.0964       52.42080 87.60159 1.521112 83.66963 2.244488 3.931961       2.711367 0.21 
1 1 1 -5  14 17 o 14.99905 1.851427  31.93997       7.594050 16.12105      -173.7 32.17867       7.907204 29.10413       27.25427 15.04607 1.925040 15.16331 5.264370 -0.1172400     5.605299 0.01 
1 1 1 -5  14 18 o 77.21768 1.333337  833.4877       28.76521 58.29452      95.4   833.6938       32.06410 832.6379       65.10973 77.22110 1.486183 77.01408 3.031897 0.2070236      3.376557 0.18 
1 1 1 -5  14 19 o 191.7779 2.220835  5148.282       118.9941 51.36446      -144.9 5081.371       134.5056 5389.230       255.2414 190.4703 2.527564 195.5340 4.672165 -5.063644      5.312034 0.33 
1 1 1 -5  14 20 o 72.86015 1.497035  742.3723       30.47423 64.19566      62.7   742.3723       30.47423 0.000000       0.000000 72.86015 1.497035 ?        ?        ?              ?        0.17 
1 1 1 -5  14 21 o 55.09198 1.594633  424.9441       24.51900 74.17877      -87.6  424.2660       27.48560 427.5863       54.25721 55.03195 1.790019 55.02130 3.548442 0.1064682E-01  3.974369 0.15 
1 1 1 -5  14 22 o 59.89661 2.068864  503.2000       34.56946 40.36205      45.3   478.0029       42.49773 552.4820       59.43392 58.30465 2.615525 62.55373 3.413653 -4.249084      4.300465 0.09 
1 1 1 -5  14 23 o 40.71363 1.212645  232.0422       13.77844 17.63047      114.1  209.3881       17.64574 267.4317       22.05483 38.63861 1.638303 43.65786 1.812073 -5.019249      2.442877 0.03 
1 1 1 -5  14 24 o 55.89600 1.198282  437.1293       18.71331 60.59511      -116.1 427.6016       23.91178 452.1869       30.06023 55.23323 1.551068 56.75341 1.898459 -1.520172      2.451522 0.15 
1 1 1 -5  14 25 o 58.66475 1.288694  481.9672       21.12214 29.95170      117.7  522.4703       29.59960 439.9426       30.15045 60.99340 1.738744 55.92924 1.932400 5.064159       2.599500 0.09 
1 1 1 -5  14 26 o 46.87597 1.614469  308.9448       21.11262 19.49007      -75.5  308.9448       21.11262 0.000000       0.000000 46.87597 1.614469 ?        ?        ?              ?        0.06 
1 1 1 -5  14 27 o 15.99719 1.718294  36.43292       7.559595 35.55846      -6.6   30.62631       12.25830 39.99648       9.603088 14.35429 3.143820 16.69592 2.105405 -2.341627      3.783693 0.04 
1 1 1 -5  14 28 o 7.243484 2.293942  7.365584       5.204132 35.47908      124.9  3.257234       10.76221 8.619402       5.945450 7.656741 3.142899 7.803567 2.449318 -0.1468258     3.984592 0.02 
1 1 1 -5  14 29 o 18.40666 1.796724  48.50446       9.122391 23.59852      -101.6 57.04334       17.17281 45.14768       10.76719 19.48322 3.270561 17.63449 2.235554 1.848736       3.961599 0.04 
1 1 1 -5  14 30 o 21.31281 1.651365  64.92435       9.756535 16.04143      17.2   41.47482       14.11185 86.39686       13.50387 16.47176 3.181613 24.48614 1.991078 -8.014374      3.753272 0.03 
1 1 1 -5  14 31 o 19.75489 3.685417  61.93103       19.59297 11.03466      158.0  61.93103       19.59297 0.000000       0.000000 19.75489 3.685417 ?        ?        ?              ?        0.02 
1 1 1 -5  14 32 o 27.31636 2.744732  113.1652       20.66397 33.06152      -175.9 113.1652       20.66397 0.000000       0.000000 27.31636 2.744732 ?        ?        ?              ?        0.08 
1 1 1 -5  14 33 o 11.42405 3.159419  21.18208       10.42298 26.72340      1.0    3.399169       15.84317 34.75196       13.83976 8.467431 3.659091 14.48795 3.465720 -6.020515      5.039857 0.03 
1 1 1 -5  14 34 f 12.43592 3.483772  26.23950       12.58474 4.049543      -130.2 -9.996543      16.94326 70.83151       18.79555 7.197254 3.369342 20.77240 3.352734 -13.57515      4.753240 0.00 
1 1 1 -5  15 1  o 254.3229 2.800378  9038.715       198.9816 127.5860      75.4   8240.677       256.5425 10243.78       315.2484 242.8005 3.781803 270.6873 4.168446 -27.88680      5.628319 0.49 
1 1 1 -5  15 2  o 209.3262 2.116675  6122.339       123.7909 99.34075      -130.0 6548.849       208.9039 5891.524       153.6789 216.4578 3.454320 205.3298 2.678869 11.12802       4.371346 0.34 
1 1 1 -5  15 3  o 173.1843 2.044021  4190.665       98.90190 63.24923      169.3  4181.852       140.5575 4199.307       139.1894 172.9847 2.908276 173.3461 2.873962 -0.3614655     4.088731 0.19 
1 1 1 -5  15 4  o 240.9365 3.067973  8113.092       206.5214 47.28423      -29.8  9086.448       396.4038 7750.471       241.9517 254.8455 5.567371 235.4668 3.677800 19.37866       6.672469 0.20 
1 1 1 -5  15 5  o 79.85737 1.509888  890.9686       33.68765 108.9831      -39.3  944.0076       41.83211 793.1067       56.82233 82.19772 1.821542 75.28573 2.705842 6.911995       3.261839 0.16 
1 1 1 -5  15 6  o 240.5111 2.368579  8083.305       159.1600 160.3845      8.1    8132.168       252.4703 8051.078       205.0339 241.1793 3.746790 240.0057 3.057688 1.173599       4.836103 0.58 
1 1 1 -5  15 8  o 271.8271 2.640576  10327.48       200.5406 107.0863      -178.9 10580.86       324.4174 10170.78       255.1227 275.0292 4.221964 269.7115 3.385626 5.317719       5.411787 0.52 
1 1 1 -5  15 9  f 125.6476 1.890531  2206.125       66.36647 31.92556      -60.3  0.000000       0.000000 2206.125       66.36647 ?        ?        125.6476 1.890531 ?              ?        0.09 
1 1 1 -5  15 10 o 115.5973 2.172412  1867.681       70.16180 60.40443      4.7    0.000000       0.000000 1867.681       70.16180 ?        ?        115.5973 2.172412 ?              ?        0.18 
1 1 1 -5  15 11 o 217.4013 3.489509  6613.484       211.9519 77.37199      -62.7  0.000000       0.000000 6613.484       211.9519 ?        ?        217.4013 3.489509 ?              ?        0.42 
1 1 1 -5  15 12 o 143.4589 2.613904  2878.397       104.7678 49.13704      13.9   0.000000       0.000000 2878.397       104.7678 ?        ?        143.4589 2.613904 ?              ?        0.20 
1 1 1 -5  15 13 o 211.9385 2.795716  6285.544       165.5441 44.96632      -80.7  6443.396       289.1749 6208.595       201.9015 214.2201 4.831584 210.5460 3.432271 3.674103       5.926609 0.32 
1 1 1 -5  15 14 o 230.0015 3.022533  7407.759       194.2283 83.57375      -156.9 8866.830       390.5406 6928.280       223.8787 250.9137 5.570972 222.3207 3.604310 28.59299       6.635268 0.58 
1 1 1 -5  15 15 o 127.2786 1.497941  2264.531       53.26734 62.03566      -125.9 2247.718       66.08863 2295.705       89.99114 126.7822 1.865768 128.0749 2.514925 -1.292702      3.131443 0.29 
1 1 1 -5  15 16 o 94.88432 1.456195  1258.554       38.60333 29.35803      -175.4 1327.598       43.28534 990.1898       85.33707 97.44576 1.589890 83.93042 3.647925 13.51534       3.979335 0.11 
1 1 1 -5  15 17 o 136.3249 2.005787  2599.948       76.39601 40.21700      -134.5 2554.336       89.41558 2723.261       147.0206 135.0849 2.369167 139.2103 3.783544 -4.125458      4.464096 0.21 
1 1 1 -5  15 18 o 89.53060 1.397820  1120.643       34.96501 53.88503      33.4   1075.764       38.20754 1351.891       86.72943 87.71107 1.559135 98.12443 3.167729 -10.41335      3.530639 0.18 
1 1 1 -5  15 19 o 162.6117 1.962722  3700.444       89.17052 33.26838      48.4   3669.996       100.8138 3809.891       191.1370 161.8998 2.228758 164.4388 4.163695 -2.539001      4.722682 0.20 
1 1 1 -5  15 20 o 32.85823 1.446429  151.2831       13.24606 39.70453      -44.8  153.0612       14.01848 136.4686       40.46339 33.04576 1.522449 30.69776 4.881094 2.348009       5.113016 0.05 
1 1 1 -5  15 21 o 20.67594 2.613665  60.91978       14.76146 28.71280      166.8  72.09379       16.13148 3.391663       36.60243 22.51974 2.612302 13.47885 5.684358 9.040887       6.255881 0.02 
1 1 1 -5  15 22 o 19.83130 1.890291  55.58142       10.34692 19.65141      -134.3 55.81224       10.73431 52.55550       38.86553 19.86423 1.959654 19.36658 6.282685 0.4976444      6.581214 0.02 
1 1 1 -5  15 23 o 100.0995 1.796630  1404.053       50.24601 34.19994      -154.1 1419.406       58.92796 1363.158       96.17336 100.5893 2.096808 98.14507 3.512988 2.444252       4.091172 0.15 
1 1 1 -5  15 24 o 52.41897 1.167492  384.5273       17.09831 57.34266      -60.0  334.5701       21.16149 478.4771       29.01985 48.83779 1.552858 58.37763 1.781338 -9.539837      2.363162 0.14 
1 1 1 -5  15 25 o 45.05117 1.453478  284.9001       18.27076 31.08181      135.0  281.3717       19.45410 311.2844       53.19839 44.75492 1.558198 46.32040 4.154783 -1.565487      4.437365 0.08 
1 1 1 -5  15 26 o 68.86437 1.568950  666.3171       30.18663 36.93193      14.7   666.3171       30.18663 0.000000       0.000000 68.86437 1.568950 ?        ?        ?              ?        0.17 
1 1 1 -5  15 27 o 52.57579 1.266845  388.0509       18.60887 11.86796      116.4  388.0486       23.06983 388.0551       31.48424 52.48237 1.575113 52.28953 2.159750 0.1928368      2.673107 0.04 
1 1 1 -5  15 28 f 33.84288 1.555976  161.9402       14.67295 21.34005      -109.6 144.3748       24.93966 171.2390       18.14577 31.49802 2.865306 34.70910 1.878201 -3.211079      3.426021 0.05 
1 1 1 -5  15 29 o 31.56407 1.875144  142.4216       16.46178 16.74043      -140.5 142.4216       16.46178 0.000000       0.000000 31.56407 1.875144 ?        ?        ?              ?        0.04 
1 1 1 -5  15 30 o 34.57156 1.309234  169.2588       12.62297 1.564786      44.2   151.4507       16.95406 191.4097       18.90860 32.46638 1.877088 36.51985 1.859307 -4.053467      2.642060 0.00 
1 1 1 -5  15 31 o 5.109667 2.242428  -1.033241      6.147832 3.735054      -84.7  1.263859       10.67869 -2.172044      7.518869 7.086729 3.032364 5.465254 2.435012 1.621475       3.889024 0.00 
1 1 1 -5  15 32 o 5.372422 2.477791  -5.501455      8.648495 5.806087      -45.6  -36.75919      14.88313 10.43439       10.62682 5.060010 2.529963 8.769093 3.256098 -3.709083      4.123456 0.00 
1 1 1 -5  15 33 o 13.68504 3.142549  30.49568       11.76155 14.79915      96.0   27.76487       16.51598 33.30552       16.75324 12.58806 4.096459 13.72872 4.074016 -1.140667      5.777421 0.02 
1 1 1 -5  15 34 o 16.53112 4.118456  49.36626       18.95103 6.857536      -6.3   0.000000       0.000000 49.36626       18.95103 ?        ?        16.53112 4.118456 ?              ?        0.01 
1 1 1 -5  16 1  o 115.9413 1.825929  1878.213       59.14704 159.8575      116.8  1842.116       101.5206 1896.761       72.77387 114.7549 3.169482 116.5066 2.235704 -1.751648      3.878658 0.33 
1 1 1 -5  16 2  o 181.3293 2.112592  4594.461       107.0273 82.92313      -115.7 4401.670       147.2864 4810.157       155.7902 177.4606 2.970638 185.5112 3.005793 -8.050568      4.226048 0.27 
1 1 1 -5  16 3  o 291.0858 3.141855  11843.78       255.5160 174.0917      37.4   11450.68       494.5008 11986.96       298.4450 285.9610 6.189412 292.8086 3.648125 -6.847626      7.184542 0.69 
1 1 1 -5  16 4  o 252.8741 3.199318  8938.895       226.0334 103.6804      -131.3 0.000000       0.000000 8938.895       226.0334 ?        ?        252.8741 3.199318 ?              ?        0.46 
1 1 1 -5  16 5  f 75.36888 1.281792  793.6269       26.99109 69.61404      -107.1 829.8744       38.50683 758.6163       37.84411 77.06651 1.788386 73.68307 1.838314 3.383430       2.564707 0.11 
1 1 1 -5  16 6  o 184.3279 4.252028  4753.293       218.9768 175.1719      61.9   0.000000       0.000000 4753.293       218.9768 ?        ?        184.3279 4.252028 ?              ?        0.58 
1 1 1 -5  16 7  o 286.0670 2.774417  11439.94       221.7432 94.59238      -108.2 12748.47       388.2442 10806.43       270.1384 301.7976 4.604456 277.9773 3.478293 23.82028       5.770575 0.53 
1 1 1 -5  16 8  o 87.93537 1.213030  1080.379       29.80203 72.86584      -32.1  1163.445       47.90134 1027.921       38.06647 91.24323 1.879040 85.76914 1.588549 5.474091       2.460545 0.16 
1 1 1 -5  16 9  o 231.0679 2.294986  7463.606       148.1598 58.85278      -175.4 8006.504       249.1254 7166.505       184.2937 239.1940 3.727837 226.3761 2.913864 12.81792       4.731530 0.35 
1 1 1 -5  16 10 o 64.62005 1.262578  583.4737       22.79483 109.9183      153.9  667.0652       45.69615 555.7825       26.30081 69.03211 2.372814 63.06495 1.492692 5.967167       2.803279 0.19 
1 1 1 -5  16 11 o 160.1845 2.247743  3587.844       100.5953 43.70776      150.9  3678.121       174.3218 3542.772       123.1734 162.0387 3.850543 159.1360 2.770370 2.902710       4.743588 0.21 
1 1 1 -5  16 12 o 169.7375 2.355656  4029.875       111.7122 87.80479      -57.2  3838.537       181.7332 4146.085       141.6305 165.4703 3.931003 172.1055 2.945447 -6.635178      4.912071 0.48 
1 1 1 -5  16 13 o 93.56635 2.207263  1224.598       57.70117 19.02568      -14.6  0.000000       0.000000 1224.598       57.70117 ?        ?        93.56635 2.207263 ?              ?        0.07 
1 1 1 -5  16 14 o 191.1038 2.594319  5112.005       138.5172 86.75529      141.8  4858.328       224.1281 5268.780       176.1953 185.9732 4.313554 193.9010 3.252396 -7.927841      5.402298 0.54 
1 1 1 -5  16 15 o 88.26601 1.747131  1089.445       43.08537 81.50356      -1.6   1222.794       71.89325 1014.711       53.82125 93.40147 2.758034 85.12565 2.265002 8.275818       3.568891 0.27 
1 1 1 -5  16 16 o 163.3897 2.348913  3736.820       107.2266 65.59753      -60.5  4050.516       191.1814 3592.854       129.5150 169.7789 4.030427 160.1281 2.894954 9.650818       4.962369 0.40 
1 1 1 -5  16 17 o 119.4795 1.462144  1995.915       48.80838 44.73436      -129.8 1953.207       59.17747 2086.778       86.31716 118.1687 1.792434 122.0638 2.531042 -3.895164      3.101450 0.20 
1 1 1 -5  16 18 o 45.14604 1.315037  285.1859       16.56934 29.19702      -51.2  285.1859       16.56934 0.000000       0.000000 45.14604 1.315037 ?        ?        ?              ?        0.05 
1 1 1 -5  16 19 o 61.49604 1.290079  528.7477       22.16534 4.304514      -65.4  553.8040       24.48117 414.7912       52.20876 62.93180 1.392359 54.21451 3.464944 8.717293       3.734233 0.01 
1 1 1 -5  16 20 o 29.76205 1.457648  124.1953       12.08379 45.43628      -51.0  126.2267       12.65188 103.0867       40.78387 30.00072 1.514326 26.41754 5.693657 3.583174       5.891597 0.05 
1 1 1 -5  16 21 o 21.50208 1.739910  65.14685       10.36324 39.07320      133.1  68.30136       10.75463 24.15796       38.76702 22.01736 1.763034 15.88812 6.144111 6.129245       6.392057 0.03 
1 1 1 -5  16 22 o 11.48736 3.719149  18.10521       13.62349 44.23757      -152.1 19.42369       14.57043 8.939400       38.41687 11.88820 3.846012 14.23564 5.899948 -2.347440      7.042812 0.02 
1 1 1 -5  16 23 o 80.83356 1.427916  914.9310       32.24818 12.08478      -51.1  925.8556       35.55992 864.3393       76.52390 81.29536 1.565612 78.02616 3.519374 3.269203       3.851901 0.05 
1 1 1 -5  16 24 o 13.98793 2.715930  28.57493       10.23132 41.80151      107.9  24.62585       10.56881 87.46518       40.81311 12.93196 2.985575 23.87280 6.097914 -10.94085      6.789566 0.03 
1 1 1 -5  16 25 o 54.43443 1.566051  416.4356       23.79243 49.29759      -53.9  429.1962       26.14050 354.8260       57.43850 55.23428 1.695935 49.31635 4.208896 5.917931       4.537731 0.17 
1 1 1 -5  16 26 o 14.33887 2.456981  29.97907       9.489046 33.04125      115.2  29.44822       9.773260 38.71003       39.63556 14.18533 2.560161 16.99002 6.292145 -2.804692      6.793049 0.03 
1 1 1 -5  16 27 o 11.82819 1.971493  20.32991       6.285952 28.53003      -133.4 22.57289       14.54256 19.81456       6.970789 12.35177 3.823543 11.61909 2.228379 0.7326736      4.425512 0.03 
1 1 1 -5  16 28 o 30.11569 1.369456  128.1256       11.49248 13.57544      30.8   100.7013       14.75240 170.4616       18.32948 26.51565 2.006246 34.57412 1.904889 -8.058466      2.766518 0.04 
1 1 1 -5  16 29 o 19.59972 1.551337  54.82701       8.425827 25.65774      -134.3 39.65976       12.00914 69.53230       11.82483 16.26651 2.739703 21.96109 1.947383 -5.694578      3.361291 0.05 
1 1 1 -5  16 30 o 23.78347 2.046957  82.27778       13.46955 19.62826      2.4    82.27778       13.46955 0.000000       0.000000 23.78347 2.046957 ?        ?        ?              ?        0.04 
1 1 1 -5  16 31 o 14.47560 2.372880  31.64319       9.264513 10.53613      45.0   -0.3345363     16.23258 47.09181       11.28259 8.197228 3.618816 17.73827 2.333108 -9.541045      4.305720 0.01 
1 1 1 -5  16 32 o 7.976634 2.980681  8.389786       8.932527 11.50905      26.4   3.813836       14.72748 11.05275       11.23493 8.299316 3.556384 8.929485 3.341589 -0.6301689     4.879967 0.01 
1 1 1 -5  16 33 o 31.68523 2.723116  155.8904       23.87289 6.790229      -14.4  0.000000       0.000000 155.8904       23.87289 ?        ?        31.68523 2.723116 ?              ?        0.02 
1 1 1 -5  16 34 o 24.57486 3.232187  99.07627       21.65463 14.98805      -160.9 0.000000       0.000000 99.07627       21.65463 ?        ?        24.57486 3.232187 ?              ?        0.04 
1 1 1 -5  17 1  o 243.8492 2.410722  8310.877       164.2401 26.85845      -46.7  8101.367       254.0503 8461.316       215.2768 240.6657 3.778284 246.0027 3.132179 -5.336975      4.907747 0.15 
1 1 1 -5  17 2  o 160.9011 1.927907  3617.781       86.66740 90.73070      110.0  3941.662       187.1414 3529.352       97.78564 167.8579 3.990408 158.9144 2.202424 8.943451       4.557853 0.32 
1 1 1 -5  17 3  o 206.7704 2.338372  5975.517       135.0868 82.26672      132.6  6071.000       274.3301 5944.953       155.2088 208.2558 4.714824 206.2240 2.693805 2.031830       5.430116 0.37 
1 1 1 -5  17 5  o 249.6635 2.736636  8714.268       190.8899 26.66119      141.6  8614.747       375.8667 8748.859       221.5950 247.9497 5.425746 250.1250 3.170968 -2.175354      6.284407 0.16 
1 1 1 -5  17 6  o 49.91637 1.489840  348.4693       20.75426 67.60645      102.9  0.000000       0.000000 348.4693       20.75426 ?        ?        49.91637 1.489840 ?              ?        0.09 
1 1 1 -5  17 7  o 67.81503 1.127158  642.5463       21.35609 111.3377      -70.2  718.0568       33.94968 593.1003       27.47245 71.68163 1.695185 65.14925 1.509305 6.532387       2.269726 0.21 
1 1 1 -5  17 8  o 166.8064 3.898315  3895.829       181.6771 62.92591      160.4  0.000000       0.000000 3895.829       181.6771 ?        ?        166.8064 3.898315 ?              ?        0.28 
1 1 1 -5  17 9  f 145.5555 1.801533  2961.341       73.26252 53.33366      -110.4 3351.559       159.5883 2857.145       82.46577 154.7063 3.692174 142.9590 2.064674 11.74738       4.230252 0.23 
1 1 1 -5  17 10 o 62.81537 1.248288  551.3854       21.90744 73.86850      -174.2 522.5233       27.82917 598.4167       35.52461 61.12043 1.631140 65.39527 1.946506 -4.274841      2.539588 0.16 
1 1 1 -5  17 11 o 75.55496 1.588636  797.9579       33.53499 81.87333      -14.0  851.7351       54.77451 765.7145       42.41316 77.98196 2.517346 73.96868 2.054295 4.013283       3.249178 0.23 
1 1 1 -5  17 12 o 138.1654 3.460201  2677.427       133.4656 47.80271      168.9  2677.427       133.4656 0.000000       0.000000 138.1654 3.460201 ?        ?        ?              ?        0.25 
1 1 1 -5  17 13 o 170.3113 2.378273  4059.010       113.1660 30.81587      -95.8  4019.961       189.3058 4080.725       141.1665 169.2217 4.004029 170.6852 2.960227 -1.463486      4.979477 0.20 
1 1 1 -5  17 14 o 215.9480 3.533227  6541.951       213.1727 71.11684      30.2   0.000000       0.000000 6541.951       213.1727 ?        ?        215.9480 3.533227 ?              ?        0.52 
1 1 1 -5  17 15 o 166.9188 3.976640  3914.926       185.4523 65.28510      -130.9 3914.926       185.4523 0.000000       0.000000 166.9188 3.976640 ?        ?        ?              ?        0.42 
1 1 1 -5  17 16 o 82.16303 1.735072  944.2033       39.82948 68.59670      -5.5   917.0475       60.29291 965.2296       53.05375 80.86128 2.672464 83.00381 2.289931 -2.142532      3.519353 0.22 
1 1 1 -5  17 17 o 115.0465 1.943374  1852.133       62.46553 53.17130      119.3  1774.512       97.36447 1906.432       81.43398 112.4185 3.102897 116.6554 2.498560 -4.236893      3.983814 0.23 
1 1 1 -5  17 18 o 92.26353 2.245130  1192.236       57.87386 32.32870      -97.0  1256.978       74.93893 1096.561       91.09950 94.62062 2.837932 88.21239 3.704618 6.408226       4.666696 0.12 
1 1 1 -5  17 19 o 73.20119 1.426198  749.4526       29.16816 40.51614      -39.8  749.4526       29.16816 0.000000       0.000000 73.20119 1.426198 ?        ?        ?              ?        0.12 
1 1 1 -5  17 20 o 70.70773 1.436440  699.4341       28.37691 61.25713      -154.7 699.4341       28.37691 0.000000       0.000000 70.70773 1.436440 ?        ?        ?              ?        0.17 
1 1 1 -5  17 21 o 22.30590 1.597005  70.00961       9.886751 42.85119      71.8   71.13711       10.19125 51.98258       40.75022 22.48199 1.633635 19.37549 6.441130 3.106501       6.645068 0.04 
1 1 1 -5  17 22 o 90.07159 1.445631  1135.866       36.37946 33.22923      -71.5  1120.197       39.86845 1213.818       88.92451 89.42636 1.595706 92.56742 3.444376 -3.141060      3.796051 0.14 
1 1 1 -5  17 23 o 91.25674 1.471102  1166.989       37.50753 43.63616      64.5   1178.936       41.47610 1113.367       87.86805 91.69252 1.619024 88.39885 3.565048 3.293671       3.915457 0.21 
1 1 1 -5  17 24 o 76.46793 1.417909  820.0663       30.29273 23.99896      -137.2 829.6766       33.17796 771.9088       74.26962 76.88652 1.544503 73.30631 3.637623 3.580208       3.951935 0.12 
1 1 1 -5  17 25 o 57.59018 1.638907  466.8237       26.34340 16.41436      99.8   456.9174       29.18033 510.4682       61.24893 56.92044 1.837301 59.32258 3.714089 -2.402142      4.143686 0.07 
1 1 1 -5  17 26 o 25.28844 2.619299  92.23425       18.23860 21.60985      -117.4 78.33672       20.10940 156.6734       43.30174 23.10154 3.201591 31.91328 5.022272 -8.811749      5.955956 0.04 
1 1 1 -5  17 27 o 34.93501 1.506277  172.4899       14.66746 29.78325      -59.9  176.7366       15.52299 137.1179       44.79987 35.34395 1.575952 28.97593 5.736929 6.368027       5.949452 0.08 
1 1 1 -5  17 28 o 45.78835 1.456794  296.8307       18.61276 4.357912      42.3   313.5363       20.33309 210.4511       46.23579 47.01936 1.549921 36.37962 4.655479 10.63974       4.906703 0.02 
1 1 1 -5  17 29 o 17.68499 2.353200  46.16876       11.33889 21.49437      77.8   46.16876       11.33889 0.000000       0.000000 17.68499 2.353200 ?        ?        ?              ?        0.04 
1 1 1 -5  17 30 o 7.947918 2.461547  9.386076       6.026464 4.325226      91.7   0.9958615      9.897698 14.32909       7.597027 6.807568 2.916284 9.647434 2.708246 -2.839866      3.979863 0.00 
1 1 1 -5  17 31 o 17.06840 1.966899  42.97792       9.208307 13.26457      -62.0  32.43871       14.52787 50.05544       11.90525 13.93674 3.678050 18.21430 2.397625 -4.277554      4.390519 0.02 
1 1 1 -5  17 32 f 23.58516 2.862890  87.15962       18.47905 9.345155      104.4  0.000000       0.000000 87.15962       18.47905 ?        ?        23.58516 2.862890 ?              ?        0.02 
1 1 1 -5  17 33 o 9.360709 3.722942  12.09999       14.57739 0.4260171     16.0   0.000000       0.000000 12.09999       14.57739 ?        ?        9.360709 3.722942 ?              ?        0.00 
1 1 1 -5  18 1  o 224.9325 2.254512  7072.411       141.6823 97.85624      39.2   6989.335       223.3131 7128.382       183.2985 223.4975 3.576274 225.7723 2.905879 -2.274841      4.608022 0.52 
1 1 1 -5  18 2  o 304.3189 3.274496  12954.99       278.4095 121.5113      109.8  13383.32       575.8296 12824.31       318.0558 308.6382 6.677801 302.7137 3.760628 5.924469       7.663899 0.71 
1 1 1 -5  18 3  o 45.12608 1.397222  284.8158       17.59463 47.82499      -153.8 288.3677       32.88473 283.3912       20.82631 45.33913 2.607026 45.00171 1.659269 0.3374214      3.090268 0.06 
1 1 1 -5  18 4  o 86.81756 1.372309  1053.199       33.28668 107.0111      56.3   1136.092       68.86871 1027.931       38.02300 90.09246 2.739223 85.76598 1.586794 4.326477       3.165637 0.26 
1 1 1 -5  18 5  o 135.5874 1.700907  2569.265       64.43338 57.35175      -137.5 2602.812       91.52778 2536.306       90.72268 136.4402 2.401042 134.6853 2.410931 1.754913       3.402586 0.21 
1 1 1 -5  18 6  o 135.9604 1.531565  2583.300       58.17801 76.94144      -51.3  2738.711       95.13091 2490.450       73.53135 139.9489 2.432995 133.4776 1.971756 6.471283       3.131659 0.29 
1 1 1 -5  18 7  o 80.65141 1.326112  908.9646       29.88154 56.34465      -120.2 973.0023       59.05525 886.9268       34.64375 83.36922 2.538330 79.66279 1.556534 3.706436       2.977569 0.14 
1 1 1 -5  18 8  o 98.41610 2.096390  1354.308       57.64333 97.42551      122.0  0.000000       0.000000 1354.308       57.64333 ?        ?        98.41610 2.096390 ?              ?        0.33 
1 1 1 -5  18 9  o 152.5469 2.104561  3254.278       89.69653 24.31206      -57.7  3392.252       113.8814 3028.816       145.5765 155.7013 2.617879 147.0227 3.544020 8.678680       4.406061 0.14 
1 1 1 -5  18 10 o 113.5996 1.376290  1803.678       43.68150 80.57310      73.2   1881.639       69.28728 1752.252       56.27336 115.9864 2.138137 111.9480 1.799185 4.038429       2.794405 0.34 
1 1 1 -5  18 11 o 98.20579 1.732739  1348.474       47.54240 20.84951      -66.1  1467.047       81.10560 1286.404       58.68118 102.3165 2.839977 95.89340 2.190278 6.423073       3.586473 0.08 
1 1 1 -5  18 12 o 43.79200 1.656857  268.5157       20.23516 90.76050      100.9  278.2462       28.72400 258.9291       28.51087 44.53172 2.316650 42.94788 2.385434 1.583843       3.325231 0.16 
1 1 1 -5  18 13 o 44.46397 2.345972  277.4823       29.04039 26.72151      -43.2  277.4823       29.04039 0.000000       0.000000 44.46397 2.345972 ?        ?        ?              ?        0.05 
1 1 1 -5  18 14 o 28.77076 2.011759  116.3743       16.06914 71.50187      -52.9  132.2099       21.06596 94.33794       24.85049 30.62831 2.483046 25.68466 3.558456 4.943645       4.339139 0.09 
1 1 1 -5  18 15 o 92.07160 2.067391  1186.327       53.18132 22.74564      -71.6  1244.755       73.93275 1123.679       76.55529 94.19906 2.812329 89.46027 3.067447 4.738785       4.161541 0.09 
1 1 1 -5  18 16 o 49.37048 2.544418  342.4134       34.97833 42.45400      165.5  0.000000       0.000000 342.4134       34.97833 ?        ?        49.37048 2.544418 ?              ?        0.08 
1 1 1 -5  18 17 o 29.16667 2.115142  119.7338       17.11892 42.92312      82.0   101.6353       20.95061 156.0940       29.69536 26.76850 2.844831 33.18170 3.244580 -6.413202      4.315132 0.05 
1 1 1 -5  18 18 o 69.72753 1.806766  680.9567       35.16827 72.16638      -131.8 706.4055       50.95605 657.8082       48.59857 70.92528 2.575762 68.44305 2.545897 2.482224       3.621622 0.20 
1 1 1 -5  18 19 o 13.66981 3.656726  27.25888       14.23814 36.75792      28.4   38.15621       16.19835 -9.769007      29.85901 16.13442 3.675736 11.01242 4.882563 5.122001       6.111502 0.02 
1 1 1 -5  18 20 o 14.11919 4.103104  28.79858       17.14542 12.21575      -172.7 28.79858       17.14542 0.000000       0.000000 14.11919 4.103104 ?        ?        ?              ?        0.01 
1 1 1 -5  18 21 o 56.92620 1.346664  453.5310       21.41817 22.79669      87.8   453.5310       21.41817 0.000000       0.000000 56.92620 1.346664 ?        ?        ?              ?        0.06 
1 1 1 -5  18 22 o 32.10076 1.353355  144.5596       12.11051 29.11527      83.1   146.3950       12.59782 122.2030       43.96734 32.29959 1.399328 28.49930 5.720858 3.800287       5.889511 0.05 
1 1 1 -5  18 23 o 11.60709 2.407322  19.70989       7.550422 45.61506      -127.3 21.17505       7.712380 -14.08037      37.03745 12.04510 2.376192 11.88759 5.342253 0.1575136      5.846876 0.03 
1 1 1 -5  18 24 o 25.54777 1.552010  92.02636       11.02566 64.58721      47.4   90.42776       11.42392 113.7620       42.12428 25.31298 1.623895 27.07004 5.747553 -1.757055      5.972554 0.12 
1 1 1 -5  18 25 o 26.01955 2.643028  97.48812       18.94743 32.81153      -135.1 106.1040       21.43432 66.68742       40.52651 27.08371 2.876579 20.45511 6.391011 6.628597       7.008547 0.07 
1 1 1 -5  18 26 o 25.04906 1.954221  89.49953       13.56838 23.83254      14.6   87.77239       14.36683 103.7551       41.27513 24.76648 2.095940 25.10420 5.972063 -0.3377228     6.329178 0.05 
1 1 1 -5  18 27 o 17.90775 2.003166  46.27936       9.850821 10.53393      -165.2 51.51308       10.24971 -17.06335      35.65779 18.91418 1.968366 10.89114 5.025969 8.023030       5.397669 0.02 
1 1 1 -5  18 28 o 16.65562 2.074944  40.44898       9.446768 10.14432      -39.9  41.79762       9.822669 23.83331       34.47795 16.91800 2.124869 13.82498 5.644337 3.093013       6.031054 0.02 
1 1 1 -5  18 29 o 4.128054 1.999684  -11.19075      7.119836 17.63927      114.4  -10.40748      7.337400 -23.81421      29.45616 4.301927 2.070502 9.054161 4.299950 -4.752234      4.772478 0.01 
1 1 1 -5  18 30 o 8.012785 3.243594  6.080893       11.27211 9.155338      -115.6 6.080893       11.27211 0.000000       0.000000 8.012785 3.243594 ?        ?        ?              ?        0.01 
1 1 1 -5  18 31 o 7.905939 3.772704  -19.02463      23.23531 15.77240      -44.9  0.000000       0.000000 -19.02463      23.23531 ?        ?        7.905939 3.772704 ?              ?        0.01 
1 1 1 -5  19 1  o 104.2328 1.685722  1518.515       49.09093 33.02924      52.3   1646.752       91.72330 1467.036       58.11496 108.4388 3.030471 102.4386 2.030549 6.000221       3.647860 0.11 
1 1 1 -5  19 2  o 75.74223 1.321902  801.6759       27.97359 26.58071      118.5  764.4609       55.32746 814.4563       32.42308 73.87704 2.684994 76.33956 1.520176 -2.462524      3.085470 0.06 
1 1 1 -5  19 3  o 67.67651 1.282775  640.0208       24.25488 90.28065      -52.0  691.5096       49.93679 624.1232       27.74780 70.26739 2.547860 66.82710 1.486158 3.440292       2.949620 0.19 
1 1 1 -5  19 4  o 95.30898 1.258800  1269.368       33.51979 44.13950      81.4   1377.853       54.61967 1203.825       42.45465 99.27524 1.969234 92.80550 1.637347 6.469742       2.561013 0.13 
1 1 1 -5  19 5  o 107.4194 2.115697  1613.489       63.49609 64.32145      -71.6  0.000000       0.000000 1613.489       63.49609 ?        ?        107.4194 2.115697 ?              ?        0.25 
1 1 1 -5  19 6  o 101.0055 1.695518  1426.143       47.84737 26.74596      -7.8   0.000000       0.000000 1426.143       47.84737 ?        ?        101.0055 1.695518 ?              ?        0.10 
1 1 1 -5  19 7  o 101.4569 1.298812  1438.572       36.81620 24.71692      118.9  1659.861       62.16597 1319.034       45.69053 108.9467 2.042339 97.13602 1.683585 11.81067       2.646811 0.10 
1 1 1 -5  19 8  o 198.7867 2.027775  5526.519       112.6206 46.48595      80.4   5931.761       188.3654 5301.069       140.4978 205.7567 3.276697 194.6205 2.583867 11.13625       4.172902 0.35 
1 1 1 -5  19 9  o 98.68769 1.686412  1361.677       46.49835 3.811268      124.5  0.000000       0.000000 1361.677       46.49835 ?        ?        98.68769 1.686412 ?              ?        0.02 
1 1 1 -5  19 10 o 151.3150 1.514155  3200.802       64.01227 72.31075      103.7  3556.141       118.9009 3055.777       75.95995 159.3717 2.670319 147.8219 1.839226 11.54976       3.242430 0.41 
1 1 1 -5  19 11 o 101.3795 2.859852  1440.884       80.92272 61.06301      -81.9  1440.884       80.92272 0.000000       0.000000 101.3795 2.859852 ?        ?        ?              ?        0.25 
1 1 1 -5  19 12 o 130.7268 3.330685  2398.608       121.5501 72.40282      -126.1 2398.608       121.5501 0.000000       0.000000 130.7268 3.330685 ?        ?        ?              ?        0.37 
1 1 1 -5  19 13 o 99.08154 1.794744  1373.161       49.68279 29.91405      69.4   1502.759       83.67559 1302.594       61.74491 103.5056 2.896352 96.46325 2.291018 7.042351       3.692914 0.13 
1 1 1 -5  19 14 o 174.8992 4.246074  4306.418       207.4848 24.90731      160.7  0.000000       0.000000 4306.418       207.4848 ?        ?        174.8992 4.246074 ?              ?        0.18 
1 1 1 -5  19 15 o 88.25346 1.775918  1089.671       43.78905 39.72110      71.8   1085.485       67.21205 1092.758       57.72020 87.95093 2.738580 88.29877 2.341779 -0.3478394     3.603297 0.14 
1 1 1 -5  19 16 o 77.54562 1.748057  841.3885       37.87247 85.64254      -163.9 873.6969       57.60971 816.7988       50.25914 78.89857 2.617080 76.31733 2.359952 2.581245       3.523987 0.26 
1 1 1 -5  19 17 o 70.73342 2.504118  702.4331       49.40883 27.21953      -6.6   0.000000       0.000000 702.4331       49.40883 ?        ?        70.73342 2.504118 ?              ?        0.08 
1 1 1 -5  19 18 o 42.01132 1.962459  247.7611       22.97079 19.11922      155.7  253.8018       29.49813 238.4543       36.61434 42.45822 2.497725 41.04203 3.218829 1.416191       4.074247 0.03 
1 1 1 -5  19 19 o 10.51593 3.746999  13.42316       13.87145 4.094232      84.0   15.86595       15.53789 3.832377       30.78761 11.28527 3.970919 12.45238 5.230144 -1.167109      6.566780 0.00 
1 1 1 -5  19 20 o 9.644575 3.672275  9.256127       13.70315 4.442204      122.1  10.36405       15.22491 4.530230       31.44431 10.17296 3.871445 12.60967 5.290244 -2.436706      6.555515 0.00 
1 1 1 -5  19 21 o 50.16519 2.134339  354.2408       29.84579 44.92455      -7.9   376.4058       36.16300 306.8920       52.85477 51.63876 2.514115 46.19081 4.139443 5.447941       4.843114 0.12 
1 1 1 -5  19 22 o 36.36440 2.627569  187.8783       26.51568 33.84642      173.8  187.8783       26.51568 0.000000       0.000000 36.36440 2.627569 ?        ?        ?              ?        0.08 
1 1 1 -5  19 23 o 28.68950 1.334154  115.6870       10.66471 29.82528      -13.5  115.6870       10.66471 0.000000       0.000000 28.68950 1.334154 ?        ?        ?              ?        0.06 
1 1 1 -5  19 24 f 22.57847 2.819809  73.85759       17.40121 9.419068      149.8  84.60059       19.29254 26.98434       40.29851 24.15806 2.917365 15.73976 6.212213 8.418301       6.863133 0.02 
1 1 1 -5  19 25 o 32.27298 1.391457  146.7929       12.51693 20.97648      -83.2  147.2040       13.09791 142.4651       42.49862 32.30497 1.454916 30.14980 5.235020 2.155170       5.433435 0.05 
1 1 1 -5  19 26 o 8.988911 2.782791  11.73607       7.702994 23.92476      91.1   12.97148       7.907505 -11.22533      34.09044 9.386088 2.802273 11.09843 5.042922 -1.712346      5.769212 0.02 
1 1 1 -5  19 27 o 9.616402 2.742851  13.91380       7.729519 28.09385      -164.8 13.29593       7.923859 26.04858       35.11593 9.430823 2.802632 14.19983 5.733303 -4.769007      6.381654 0.02 
1 1 1 -5  19 28 o 11.69118 3.134638  21.30900       10.44788 4.638894      -103.0 22.98995       11.06935 7.587317       31.62622 12.11759 3.216424 11.74647 5.122073 0.3711233      6.048224 0.01 
1 1 1 -5  19 29 o 10.16122 3.310983  15.95395       10.78767 12.74035      -15.8  18.94251       11.51131 -5.599299      30.91362 10.93552 3.404515 10.31406 4.730375 0.6214666      5.828136 0.01 
1 1 1 -5  19 30 o 8.190424 3.903904  -19.70831      24.72914 3.176962      97.9   0.000000       0.000000 -19.70831      24.72914 ?        ?        8.190424 3.903904 ?              ?        0.00 
1 1 1 -5  20 1  o 93.98660 1.671993  1234.875       43.90472 50.12256      -40.7  1227.377       75.40096 1238.721       54.00428 93.59038 2.887051 94.11574 2.053786 -0.5253601     3.543036 0.18 
1 1 1 -5  20 2  o 221.4127 2.480121  6859.211       153.4215 65.45528      -64.5  7125.166       318.2515 6778.691       175.1129 225.1013 5.060362 220.0538 2.848253 5.047562       5.806876 0.49 
1 1 1 -5  20 3  f 198.8078 2.269485  5528.857       126.0583 31.27265      -46.1  5643.223       256.7087 5492.517       144.7070 200.4364 4.584091 198.1095 2.614408 2.326859       5.277217 0.24 
1 1 1 -5  20 4  o 144.8510 2.055708  2934.410       83.19431 38.79020      122.5  3322.913       157.1907 2783.241       98.05313 153.9516 3.654532 141.0330 2.488456 12.91862       4.421314 0.22 
1 1 1 -5  20 5  o 80.72406 1.187816  910.6689       26.78941 44.50596      -117.0 862.0036       39.95609 950.4107       36.10746 78.51632 1.821429 82.45444 1.567372 -3.938118      2.402969 0.15 
1 1 1 -5  20 6  o 123.3156 1.443862  2125.611       49.74557 26.17578      171.9  2280.248       81.40385 2033.446       62.84525 127.6636 2.282271 120.5877 1.865343 7.075897       2.947587 0.13 
1 1 1 -5  20 7  o 25.93963 1.519840  94.38461       10.96644 39.74858      -55.8  110.8592       18.29317 85.14256       13.70140 28.04840 2.356131 24.59071 2.011837 3.457691       3.098200 0.04 
1 1 1 -5  20 8  o 67.97298 1.519196  645.9156       28.85101 71.75114      -178.0 0.000000       0.000000 645.9156       28.85101 ?        ?        67.97298 1.519196 ?              ?        0.20 
1 1 1 -5  20 9  o 86.91669 1.214183  1055.859       29.48480 56.89635      62.6   1106.325       45.68089 1019.822       38.60272 88.94061 1.838331 85.40385 1.617818 3.536766       2.448835 0.20 
1 1 1 -5  20 10 o 150.7694 1.872984  3179.553       78.89656 26.67116      68.3   3614.301       120.3507 2851.917       104.4784 160.6384 2.681566 142.7024 2.620502 17.93597       3.749377 0.17 
1 1 1 -5  20 11 f 48.28462 1.585871  326.3546       21.36475 17.87335      -98.7  335.7288       31.30022 318.1771       29.23413 48.91976 2.296498 47.62924 2.202842 1.290520       3.182203 0.04 
1 1 1 -5  20 12 o 10.96975 3.281118  17.05571       10.83318 20.40459      166.5  17.05571       10.83318 0.000000       0.000000 10.96975 3.281118 ?        ?        ?              ?        0.01 
1 1 1 -5  20 13 o 17.44529 2.525712  43.51493       11.95266 89.11851      -73.3  52.17355       14.13571 21.79449       22.38864 19.10338 2.725682 13.38759 4.761366 5.715788       5.486341 0.07 
1 1 1 -5  20 14 o 78.64288 1.731401  865.2585       38.04239 34.57703      158.2  912.6552       58.95131 831.4357       49.79936 80.64874 2.619761 77.01065 2.317162 3.638084       3.497483 0.11 
1 1 1 -5  20 15 o 72.25400 1.737651  730.5082       35.07803 48.08184      -169.0 770.1901       52.85121 699.2644       46.89655 74.07529 2.557541 70.60091 2.380902 3.474388       3.494240 0.15 
1 1 1 -5  20 16 o 69.27550 1.771201  672.1555       34.25327 39.68542      87.2   671.6485       49.12641 672.6351       47.78434 69.15359 2.547018 69.21475 2.475003 -0.6115723E-01 3.551470 0.12 
1 1 1 -5  20 17 o 105.3873 1.929558  1555.708       56.81417 4.427835      -8.1   1510.016       86.09068 1590.960       75.61878 103.5937 2.977575 106.4692 2.542113 -2.875473      3.915136 0.02 
1 1 1 -5  20 18 o 36.45450 2.112758  186.9406       21.42629 37.11170      140.6  205.4859       27.30014 157.1939       34.57546 38.16434 2.575413 33.14027 3.803062 5.024078       4.593042 0.06 
1 1 1 -5  20 19 o 32.18963 3.981523  149.1610       35.04508 22.86923      -152.5 0.000000       0.000000 149.1610       35.04508 ?        ?        32.18963 3.981523 ?              ?        0.04 
1 1 1 -5  20 20 o 43.98773 1.999099  272.2149       24.50417 17.30228      -100.2 276.7184       31.08171 264.8188       39.83192 44.25906 2.524039 43.11497 3.332530 1.144093       4.180494 0.04 
1 1 1 -5  20 21 o 17.73199 3.185293  45.96220       15.20042 21.68956      -34.5  51.08501       17.33301 28.90214       31.63081 18.65651 3.452440 15.33300 5.631012 3.323511       6.605122 0.02 
1 1 1 -5  20 22 o 24.87827 2.657081  88.73236       18.18309 21.46972      13.2   94.37836       20.22192 64.89228       41.55331 25.61169 2.875622 20.56605 6.478024 5.045639       7.087594 0.04 
1 1 1 -5  20 23 o 40.11961 2.557290  229.7393       28.51549 28.71961      118.0  229.7393       28.51549 0.000000       0.000000 40.11961 2.557290 ?        ?        ?              ?        0.09 
1 1 1 -5  20 24 f 46.43402 2.575624  308.9927       33.28318 36.00320      -64.6  308.9927       33.28318 0.000000       0.000000 46.43402 2.575624 ?        ?        ?              ?        0.13 
1 1 1 -5  20 25 o 44.19853 1.243182  275.0290       15.33634 31.22862      118.8  281.6118       16.21003 218.8539       47.35336 44.70885 1.299093 37.61150 4.602050 7.097359       4.781894 0.12 
1 1 1 -5  20 26 o 38.26908 1.308701  206.9211       13.97204 13.61475      -42.5  213.6046       14.75635 149.0155       43.43488 38.86509 1.361067 29.90261 5.397556 8.962479       5.566517 0.05 
1 1 1 -5  20 27 o 7.803379 2.710643  8.284809       7.226285 7.108905      129.0  8.547066       7.393735 2.690795       34.14778 7.908863 2.742169 11.73792 5.211894 -3.829053      5.889256 0.01 
1 1 1 -5  20 28 o 7.286386 2.772641  6.139043       7.808510 7.472936      151.9  5.939225       8.082112 8.941309       30.26655 7.302324 2.810265 11.48027 5.008294 -4.177946      5.742874 0.01 
1 1 1 -5  20 29 o 13.01062 5.234244  28.14927       29.15373 4.457830      117.8  0.000000       0.000000 28.14927       29.15373 ?        ?        13.01062 5.234244 ?              ?        0.01 
1 1 1 -5  21 1  o 78.32660 1.344238  857.5063       29.41686 41.93018      -103.8 825.5720       57.96689 868.5832       34.13955 76.74261 2.707782 78.82375 1.550208 -2.081139      3.120133 0.13 
1 1 1 -5  21 2  o 142.5237 2.556297  2843.306       101.7910 89.71184      34.3   2908.504       144.2513 2778.643       143.6588 144.0094 3.585239 140.6997 3.657606 3.309738       5.121720 0.47 
1 1 1 -5  21 3  o 64.94201 1.487520  589.5643       26.98979 67.40891      169.5  0.000000       0.000000 589.5643       26.98979 ?        ?        64.94201 1.487520 ?              ?        0.18 
1 1 1 -5  21 4  o 42.92348 1.525055  257.8922       18.25999 31.43190      -76.9  0.000000       0.000000 257.8922       18.25999 ?        ?        42.92348 1.525055 ?              ?        0.06 
1 1 1 -5  21 5  o 181.2901 1.886611  4596.576       95.55806 54.06468      30.3   4928.164       159.3004 4410.193       119.4320 187.5411 3.040251 177.5116 2.408148 10.02948       3.878441 0.39 
1 1 1 -5  21 6  o 60.70218 1.123421  514.9634       19.05276 35.68139      -109.3 581.2963       29.44977 467.2135       24.98638 64.45707 1.636635 57.78753 1.548995 6.669540       2.253433 0.09 
1 1 1 -5  21 7  o 61.26408 1.121077  524.5518       19.18900 41.17384      144.2  593.5820       29.51857 474.0316       25.25272 65.15465 1.621583 58.20644 1.554229 6.948212       2.246143 0.11 
1 1 1 -5  21 8  o 9.482692 2.548325  13.01968       6.895327 88.12620      89.2   13.18280       8.837018 12.76579       11.02488 9.701410 2.976586 9.906150 3.350995 -0.2047396     4.482101 0.04 
1 1 1 -5  21 9  f 78.75049 1.333344  866.9453       29.33637 52.08990      -78.3  870.0303       38.97702 862.9139       44.55626 78.86949 1.768841 78.50457 2.033146 0.3649216      2.694900 0.19 
1 1 1 -5  21 10 o 64.51453 1.132775  581.7419       20.41794 31.21054      -28.2  724.1558       32.36713 487.6122       26.31427 71.95962 1.609921 59.02766 1.597071 12.93196       2.267704 0.09 
1 1 1 -5  21 11 o 143.0863 3.535543  2876.038       141.3400 23.19267      61.5   2876.038       141.3400 0.000000       0.000000 143.0863 3.535543 ?        ?        ?              ?        0.15 
1 1 1 -5  21 12 o 82.98452 1.704845  963.3508       39.52689 53.73811      136.8  1007.186       62.30120 933.8184       51.13670 84.72855 2.635021 81.63009 2.244316 3.098457       3.461256 0.19 
1 1 1 -5  21 13 o 72.30627 2.073750  732.6094       41.84990 10.34694      -161.9 725.5026       50.57847 748.0374       74.52221 71.90135 2.521684 72.82653 3.674437 -0.9251785     4.456498 0.03 
1 1 1 -5  21 14 o 102.3826 2.189242  1468.392       62.62252 21.03514      -74.8  1455.207       82.86098 1485.953       95.62798 101.7711 2.917180 102.7514 3.335510 -0.9803314     4.431204 0.10 
1 1 1 -5  21 15 f 145.5253 2.709587  2972.695       110.1672 38.36911      -26.8  2898.955       143.5202 3078.469       171.8892 143.4518 3.580933 147.5487 4.173871 -4.096909      5.499480 0.24 
1 1 1 -5  21 16 o 35.86828 2.056663  180.8815       20.52391 57.29573      113.6  204.5310       26.04895 142.1670       33.32854 38.09880 2.460347 31.49624 3.868612 6.602556       4.584699 0.09 
1 1 1 -5  21 17 o 11.74749 3.685471  19.30301       13.46266 50.46720      -76.7  16.07602       15.10543 31.76540       29.68487 11.25705 3.918540 15.71120 5.491613 -4.454145      6.746315 0.03 
1 1 1 -5  21 18 o 39.20604 2.016774  216.1851       22.01704 49.61097      118.5  210.4511       27.43601 226.5570       36.89989 38.60140 2.558377 39.90928 3.339935 -1.307877      4.207191 0.10 
1 1 1 -5  21 19 o 68.25404 1.839873  654.0667       35.05344 20.29135      -13.0  645.2944       48.81156 663.4084       50.37133 67.62857 2.588117 68.56033 2.634563 -0.9317551     3.693139 0.08 
1 1 1 -5  21 20 o 75.90488 2.618590  814.9852       55.44942 16.42956      -149.1 0.000000       0.000000 814.9852       55.44942 ?        ?        75.90488 2.618590 ?              ?        0.08 
1 1 1 -5  21 21 o 51.84814 1.923624  379.0379       27.81702 6.057257      -129.2 418.6106       37.52119 330.7441       41.45000 54.32804 2.478490 48.06747 3.103052 6.260563       3.971379 0.02 
1 1 1 -5  21 22 o 60.58102 1.891852  518.1202       31.98174 20.54868      52.7   544.0792       43.85056 488.6198       46.74618 61.82177 2.544204 58.43026 2.872305 3.391502       3.837070 0.10 
1 1 1 -5  21 23 o 23.87580 2.532381  82.19894       16.63537 40.81084      -83.2  86.70129       19.60908 70.63882       31.42095 24.40148 2.935136 21.11024 5.327942 3.291233       6.082926 0.08 
1 1 1 -5  21 24 o 28.14291 2.347002  114.0355       18.28627 24.05030      68.5   138.6266       22.20430 62.20241       32.23677 30.95057 2.591551 19.46871 5.616844 11.48186       6.185877 0.06 
1 1 1 -5  21 25 o 21.34212 3.390000  69.09367       19.53867 19.52187      136.2  69.09367       19.53867 0.000000       0.000000 21.34212 3.390000 ?        ?        ?              ?        0.04 
1 1 1 -5  21 26 o 22.67594 2.906119  77.22357       17.98883 17.16341      -42.4  80.59019       20.26320 64.70131       39.07985 22.98128 3.246189 18.63115 6.309001 4.350136       7.095156 0.04 
1 1 1 -5  21 27 o 16.36131 3.662005  43.12788       16.32137 13.87750      127.6  50.60758       18.67839 18.97498       33.56466 17.61300 3.898850 12.84178 5.430921 4.771221       6.685502 0.02 
1 1 1 -5  21 28 o 13.08477 5.430948  26.46872       32.61898 5.340410      149.5  0.000000       0.000000 26.46872       32.61898 ?        ?        13.08477 5.430948 ?              ?        0.01 
1 1 1 -5  21 29 f 10.31490 4.588656  6.071000       26.59521 2.306853      -85.7  0.000000       0.000000 6.071000       26.59521 ?        ?        10.31490 4.588656 ?              ?        0.00 
1 1 1 -5  22 1  o 54.11163 1.481539  409.6634       22.37719 93.68510      -30.7  0.000000       0.000000 409.6634       22.37719 ?        ?        54.11163 1.481539 ?              ?        0.21 
1 1 1 -5  22 2  f 143.4556 2.067517  2879.288       82.86618 45.85155      125.4  0.000000       0.000000 2879.288       82.86618 ?        ?        143.4556 2.067517 ?              ?        0.28 
1 1 1 -5  22 3  o 102.5910 2.137227  1472.739       61.25911 81.13486      -122.1 1533.887       86.32525 1410.710       86.94501 104.5778 2.957495 100.2663 3.107444 4.311424       4.289870 0.34 
1 1 1 -5  22 4  o 23.65580 1.275200  78.44731       8.396894 69.57325      -54.2  70.08991       10.87446 90.78891       13.21471 22.31764 1.758199 25.40779 1.874777 -3.090153      2.570224 0.07 
1 1 1 -5  22 5  o 56.32903 1.203686  443.4935       18.94333 60.03827      -11.1  449.8284       25.72101 435.9839       28.00422 56.69368 1.625515 55.80208 1.798581 0.8916016      2.424292 0.16 
1 1 1 -5  22 6  o 72.33604 1.168286  731.3499       23.61102 61.59480      113.0  832.2784       37.22649 663.4235       30.53970 77.14137 1.727245 68.87925 1.586959 8.262115       2.345594 0.20 
1 1 1 -5  22 7  o 93.78993 1.632091  1230.193       42.76725 14.04525      -21.9  1358.766       75.40778 1169.228       51.92615 98.43207 2.744688 91.40849 2.033240 7.023575       3.415754 0.06 
1 1 1 -5  22 8  o 107.9812 2.216748  1632.305       66.87681 53.28614      134.2  0.000000       0.000000 1632.305       66.87681 ?        ?        107.9812 2.216748 ?              ?        0.25 
1 1 1 -5  22 9  o 36.86581 1.120733  190.1419       11.53007 78.02413      -46.8  229.4568       16.06292 148.3540       16.56042 40.48484 1.422317 32.51198 1.830521 7.972858       2.318144 0.13 
1 1 1 -5  22 10 o 109.8853 1.358252  1688.300       41.69949 68.26642      -41.5  1821.300       93.48822 1655.267       46.59093 113.9059 2.940108 108.7916 1.532834 5.114227       3.315692 0.31 
1 1 1 -5  22 11 o 38.60640 1.705029  208.9306       18.34549 69.12208      127.3  218.0900       24.98792 198.2209       27.01996 39.39286 2.280140 37.51435 2.593933 1.878513       3.453625 0.12 
1 1 1 -5  22 12 o 112.9619 2.238319  1787.633       70.64228 56.64097      -21.2  1768.592       95.53402 1810.606       104.9326 112.1814 3.050912 113.4462 3.314176 -1.264793      4.504645 0.28 
1 1 1 -5  22 13 o 83.86126 1.737230  984.2947       40.70328 33.56445      -152.6 945.5024       60.66790 1016.051       54.89093 82.04711 2.650055 85.11050 2.310514 -3.063385      3.515859 0.13 
1 1 1 -5  22 14 o 42.92926 1.850251  258.5445       22.13982 39.52335      14.3   280.9198       28.82148 226.3344       34.58024 44.69984 2.315702 39.99574 3.119243 4.704102       3.884862 0.08 
1 1 1 -5  22 15 o 54.78168 2.449873  422.0481       37.40156 20.09633      -30.0  422.0481       37.40156 0.000000       0.000000 54.78168 2.449873 ?        ?        ?              ?        0.05 
1 1 1 -5  22 16 o 69.79194 1.808183  682.8948       35.22837 45.55736      121.3  608.8187       47.57804 772.7915       52.41307 65.76785 2.594388 74.12114 2.534698 -8.353287      3.627057 0.16 
1 1 1 -5  22 17 o 86.08978 2.756123  1044.808       66.20655 32.83836      -47.2  1044.808       66.20655 0.000000       0.000000 86.08978 2.756123 ?        ?        ?              ?        0.15 
1 1 1 -5  22 18 o 18.18950 3.099902  48.06419       15.18925 29.09319      71.7   60.97736       17.28647 4.321949       31.81563 20.53937 3.109551 12.59575 5.305106 7.943620       6.149264 0.03 
1 1 1 -5  22 19 o 46.17701 1.925346  300.2681       24.78515 21.88194      -153.7 283.5934       31.51486 327.3036       40.12864 44.74335 2.531344 47.94490 3.010922 -3.201557      3.933618 0.07 
1 1 1 -5  22 20 o 46.38468 1.912644  303.4676       24.73357 3.868612      1.0    313.3850       32.29639 289.4011       38.46336 46.98932 2.468711 44.95183 3.081224 2.037491       3.948225 0.01 
1 1 1 -5  22 21 o 22.24179 5.101062  76.53580       31.02242 8.175259      -145.5 0.000000       0.000000 76.53580       31.02242 ?        ?        22.24179 5.101062 ?              ?        0.01 
1 1 1 -5  22 22 o 21.39174 2.663255  66.36972       15.57357 25.53990      -69.0  59.90792       18.09579 84.82466       30.58137 20.09833 3.339768 23.38145 4.840911 -3.283125      5.881196 0.05 
1 1 1 -5  22 23 o 18.07638 2.942954  48.40131       14.35214 17.39354      88.0   41.70828       16.32939 71.12706       30.08968 16.52971 3.634959 21.02333 5.161426 -4.493612      6.312942 0.03 
1 1 1 -5  22 24 o 30.16308 2.176422  131.0197       18.21795 24.31035      -159.6 162.5936       24.02383 88.29126       27.94708 33.41539 2.593560 23.64394 4.392285 9.771442       5.100854 0.08 
1 1 1 -5  22 25 o 9.367596 3.420822  11.55146       11.64803 29.00376      -16.5  5.776903       13.67547 26.81137       22.23099 8.663261 3.547956 13.22521 4.740000 -4.561945      5.920776 0.03 
1 1 1 -5  22 26 o 11.29215 4.150821  18.59494       17.19357 17.68719      -157.2 18.59494       17.19357 0.000000       0.000000 11.29215 4.150821 ?        ?        ?              ?        0.02 
1 1 1 -5  22 28 o 16.79147 5.697663  59.65965       31.87436 2.658129      30.1   0.000000       0.000000 59.65965       31.87436 ?        ?        16.79147 5.697663 ?              ?        0.01 
1 1 1 -5  23 1  o 41.93595 1.330928  246.0983       15.57406 26.68260      170.5  266.5969       31.72754 239.5912       17.87587 43.54552 2.619965 41.36429 1.549527 2.181232       3.043887 0.05 
1 1 1 -5  23 2  o 23.64369 1.621560  78.54506       10.64686 24.53418      -39.0  64.09020       20.75867 83.70473       12.40234 21.06198 3.660469 24.39285 1.833242 -3.330864      4.093874 0.03 
1 1 1 -5  23 3  o 30.81487 1.445577  133.0573       12.41081 50.31827      -24.4  140.2116       23.26111 130.2102       14.67393 31.52213 2.666198 30.46201 1.731286 1.060120       3.178988 0.07 
1 1 1 -5  23 4  o 89.41063 1.242910  1117.506       31.04843 37.13401      99.6   1292.019       51.37047 1017.065       38.97231 96.09473 1.913388 85.27705 1.635736 10.81769       2.517278 0.15 
1 1 1 -5  23 5  o 42.45107 3.242805  254.3747       38.16987 29.82069      -110.5 0.000000       0.000000 254.3747       38.16987 ?        ?        42.45107 3.242805 ?              ?        0.06 
1 1 1 -5  23 6  o 25.86537 1.368379  93.80035       9.853438 43.87512      157.7  96.63845       11.83376 87.38437       17.79268 26.23584 1.622357 24.83719 2.602665 1.398649       3.066905 0.05 
1 1 1 -5  23 7  o 61.72311 1.134204  532.5319       19.55914 56.69184      21.2   534.4536       28.20616 530.7518       27.14592 61.79219 1.635239 61.58180 1.579064 0.2103844      2.273203 0.16 
1 1 1 -5  23 8  o 68.27251 1.252256  651.6561       23.88635 23.63678      -7.9   705.3347       33.05815 593.0161       34.55215 71.00699 1.666352 65.06679 1.902706 5.940201       2.529233 0.07 
1 1 1 -5  23 9  o 44.03338 1.039960  271.0182       12.79410 6.941339      -152.4 302.2429       19.07627 245.4899       17.24862 46.46407 1.471341 41.86991 1.476802 4.594162       2.084655 0.01 
1 1 1 -5  23 10 o 21.29536 1.274614  63.63638       7.548879 46.67522      -150.0 73.33325       14.72643 60.18021       8.791842 22.75583 2.350065 20.68523 1.532156 2.070602       2.805407 0.05 
1 1 1 -5  23 11 o 19.94449 5.104928  58.60931       28.56282 5.900202      131.9  0.000000       0.000000 58.60931       28.56282 ?        ?        19.94449 5.104928 ?              ?        0.01 
1 1 1 -5  23 12 o 47.91787 2.562850  323.1184       34.18604 71.95901      52.0   0.000000       0.000000 323.1184       34.18604 ?        ?        47.91787 2.562850 ?              ?        0.16 
1 1 1 -5  23 13 o 52.90126 1.763300  392.3134       26.02530 18.76758      -128.4 396.4579       34.96781 387.1667       38.96672 53.10686 2.362629 52.43436 2.668688 0.6725044      3.564254 0.05 
1 1 1 -5  23 14 o 36.55048 1.894165  187.6837       19.27692 40.83617      -155.1 186.7324       24.17587 189.3442       31.94180 36.39657 2.390682 36.53001 3.160738 -0.1334457     3.963032 0.07 
1 1 1 -5  23 15 o 68.04478 2.544814  651.7874       48.29430 5.379937      101.8  651.7874       48.29430 0.000000       0.000000 68.04478 2.544814 ?        ?        ?              ?        0.02 
1 1 1 -5  23 16 o 65.33813 2.218899  600.4286       40.44682 76.38458      77.8   607.2910       46.33386 578.4542       82.91305 65.64428 2.531077 63.38083 4.716043 2.263447       5.352328 0.26 
1 1 1 -5  23 17 o 46.07203 2.501835  300.0170       32.08294 56.27062      -115.8 300.0170       32.08294 0.000000       0.000000 46.07203 2.501835 ?        ?        ?              ?        0.15 
1 1 1 -5  23 18 f 34.58697 2.100417  169.0442       20.20118 6.702150      -11.9  167.5015       24.42616 172.3829       35.93509 34.33210 2.565042 34.49348 3.791243 -0.1613770     4.577440 0.02 
1 1 1 -5  23 19 o 44.84240 1.939924  283.8130       24.24687 19.69471      43.9   301.7357       31.33505 257.0677       38.27823 46.10326 2.441400 42.27321 3.266292 3.830051       4.077879 0.07 
1 1 1 -5  23 20 f 12.74835 3.408929  24.24424       12.37677 6.168419      149.6  21.90449       13.67670 34.82700       29.08676 12.22227 3.693668 15.67237 5.438617 -3.450097      6.574324 0.01 
1 1 1 -5  23 21 o 8.394763 3.337714  5.809097       11.71314 22.03349      -139.6 9.367176       12.83266 -11.95538      28.67379 9.335480 3.553926 10.25270 4.645276 -0.9172182     5.848845 0.02 
1 1 1 -5  23 22 o 57.05623 1.885877  462.1407       30.02134 3.486701      -52.9  487.9335       41.57087 434.0265       43.40145 58.23976 2.561073 54.73508 2.847895 3.504681       3.830091 0.02 
1 1 1 -5  23 23 o 14.95883 5.042984  35.09446       24.96874 18.79423      140.5  0.000000       0.000000 35.09446       24.96874 ?        ?        14.95883 5.042984 ?              ?        0.03 
1 1 1 -5  23 24 o 22.94241 2.476671  77.45777       15.62387 12.86163      -29.8  104.2898       20.33065 38.75401       24.41749 26.48658 2.789171 15.26629 4.981771 11.22029       5.709424 0.03 
1 1 1 -5  23 25 o 26.33159 2.247232  101.6397       16.37454 10.94809      -98.5  136.7359       22.69761 63.55036       23.64567 30.25531 2.713945 19.46391 4.445952 10.79140       5.208838 0.03 
1 1 1 -5  23 26 o 6.126347 2.856976  -8.862706      11.99114 5.247041      -43.3  -21.54164      15.82303 8.242323       18.37850 6.178742 2.990189 9.677792 4.051268 -3.499050      5.035276 0.00 
1 1 1 -5  24 1  o 114.9296 1.583024  1847.465       50.83118 27.83617      -159.0 1896.925       102.8615 1831.483       58.46933 116.2012 3.171303 114.4079 1.829200 1.793266       3.661029 0.14 
1 1 1 -5  24 2  o 55.61927 1.297733  432.5060       20.16608 86.18961      44.0   552.1000       42.47414 397.7014       22.91335 62.72862 2.428114 53.30323 1.540210 9.425388       2.875410 0.21 
1 1 1 -5  24 3  o 41.87968 1.361638  245.4985       15.91103 23.98016      -175.2 290.4684       30.76435 229.0772       18.59047 45.46772 2.430608 40.43387 1.649098 5.033852       2.937240 0.05 
1 1 1 -5  24 4  o 28.21035 1.241455  111.4755       9.760801 23.00275      124.3  112.7899       12.83314 109.6715       15.03447 28.34907 1.627089 27.92545 1.939022 0.4236240      2.531250 0.03 
1 1 1 -5  24 5  o 18.09428 1.549706  46.12918       7.758959 11.20224      -13.3  50.55057       9.207178 35.29618       14.41191 18.92578 1.761477 15.54840 3.411533 3.377375       3.839447 0.01 
1 1 1 -5  24 6  o 61.72867 1.434043  532.9009       24.73204 48.50705      -168.0 549.6880       28.67307 484.1140       48.88074 62.66119 1.639223 58.64882 2.992996 4.012375       3.412488 0.14 
1 1 1 -5  24 7  o 67.08240 1.295960  629.2412       24.28908 20.45327      129.3  726.9698       33.48541 520.7253       35.28510 72.08134 1.662731 60.94349 2.075330 11.13785       2.659261 0.06 
1 1 1 -5  24 8  o 100.8158 1.315846  1421.331       37.06333 43.72564      63.0   1509.168       58.01316 1360.753       48.17749 103.8126 2.000164 98.60419 1.748791 5.208427       2.656864 0.21 
1 1 1 -5  24 9  o 83.24710 1.257709  969.0955       29.25229 42.05175      -144.3 974.5301       60.42054 967.4316       33.43166 83.30001 2.599325 83.16238 1.438865 0.1376266      2.970997 0.17 
1 1 1 -5  24 10 o 101.6497 1.328844  1445.223       37.73904 8.909773      127.2  1502.377       83.64794 1430.617       42.28746 103.3582 2.899538 101.1178 1.496833 2.240433       3.263101 0.04 
1 1 1 -5  24 11 o 128.3622 2.020459  2309.033       72.45997 70.37834      -52.8  2280.206       116.6943 2327.123       92.44003 127.1866 3.286709 128.7384 2.570048 -1.551743      4.172242 0.40 
1 1 1 -5  24 12 o 87.09760 2.690480  1067.151       65.39217 46.69641      166.9  1067.151       65.39217 0.000000       0.000000 87.09760 2.690480 ?        ?        ?              ?        0.20 
1 1 1 -5  24 13 o 61.86975 2.519471  538.7762       43.45995 32.28799      125.0  0.000000       0.000000 538.7762       43.45995 ?        ?        61.86975 2.519471 ?              ?        0.10 
1 1 1 -5  24 14 o 45.55111 1.850207  291.4005       23.49770 8.968267      108.7  338.0204       31.29555 231.1554       35.57600 48.99876 2.292409 40.33673 3.182556 8.662033       3.922219 0.02 
1 1 1 -5  24 15 o 37.74926 1.979044  200.5981       20.79960 26.46369      172.9  216.9442       25.77324 170.0686       35.22255 39.19913 2.364315 34.39980 3.724154 4.799332       4.411270 0.06 
1 1 1 -5  24 16 o 15.50779 3.285916  35.40883       13.79385 52.16305      -14.7  28.32115       15.34729 65.19923       31.46426 13.86676 3.833320 20.75629 5.381421 -6.889532      6.607120 0.05 
1 1 1 -5  24 17 o 52.83996 1.884165  393.2367       27.77132 21.73707      -160.3 437.3259       37.60379 340.3375       41.18988 55.58055 2.427429 48.83140 3.034110 6.749146       3.885644 0.09 
1 1 1 -5  24 18 o 63.34035 2.525244  569.8605       44.59881 27.69893      -63.2  569.8605       44.59881 0.000000       0.000000 63.34035 2.525244 ?        ?        ?              ?        0.14 
1 1 1 -5  24 19 o 17.27436 2.925617  43.80232       13.61640 54.18956      84.5   51.25689       15.42805 17.53534       28.96042 18.68031 3.062079 13.30797 5.261949 5.372342       6.088057 0.08 
1 1 1 -5  24 20 o 8.623411 3.306565  7.663326       11.16064 13.45282      -137.8 17.57324       12.19927 -43.21306      27.64121 11.03597 3.514214 8.057248 3.911715 2.978723       5.258442 0.01 
1 1 1 -5  24 21 o 25.38652 2.374184  92.98054       16.64414 19.54189      141.4  104.7290       19.94979 66.07514       30.19025 26.83611 2.697316 20.17910 5.291007 6.657003       5.938878 0.05 
1 1 1 -5  24 22 o 15.38470 3.248319  36.12143       13.52350 11.00463      22.3   30.07809       15.68617 53.61747       26.68998 13.88163 3.889667 18.03066 5.081388 -4.149027      6.399220 0.02 
1 1 1 -5  24 23 o 10.98830 3.509917  18.31905       12.16194 25.54634      -84.9  31.93052       14.53455 -13.46662      22.21083 14.20771 3.644221 8.473206 3.929909 5.734503       5.359528 0.03 
1 1 1 -5  24 24 o 18.41503 4.392145  56.81147       22.27940 12.57375      139.2  0.000000       0.000000 56.81147       22.27940 ?        ?        18.41503 4.392145 ?              ?        0.03 
1 1 1 -5  24 25 o 8.194772 3.324713  6.274506       11.87343 16.83150      -129.3 9.516135       15.24650 1.278747       18.92732 9.365587 3.779088 8.930814 3.926492 0.4347734      5.449665 0.02 
1 1 1 -5  24 26 o 8.716603 4.120592  -15.38852      26.45759 11.41474      113.2  0.000000       0.000000 -15.38852      26.45759 ?        ?        8.716603 4.120592 ?              ?        0.01 
1 1 1 -5  24 27 o 7.400574 3.625494  -33.43920      25.31459 17.26843      12.8   0.000000       0.000000 -33.43920      25.31459 ?        ?        7.400574 3.625494 ?              ?        0.01 
1 1 1 -5  25 1  o 46.03332 1.350271  296.5961       17.34740 39.33374      -61.1  359.6003       35.14532 276.3020       19.94654 50.58263 2.494577 44.41045 1.610242 6.172180       2.969141 0.09 
1 1 1 -5  25 2  o 94.04202 1.455888  1237.011       38.25259 35.52047      -28.9  1341.578       78.12072 1204.031       43.87201 97.71790 2.864510 92.75935 1.692852 4.958549       3.327336 0.16 
1 1 1 -5  25 3  o 102.9614 1.700212  1483.519       48.90896 76.20993      -173.9 1654.581       90.10084 1412.057       58.23562 108.4995 2.975092 100.4078 2.075920 8.091721       3.627757 0.35 
1 1 1 -5  25 4  o 103.9690 1.342914  1511.741       39.00884 32.19313      -47.8  1647.154       62.56401 1425.617       49.89485 108.4424 2.064974 100.9222 1.769530 7.520203       2.719440 0.16 
1 1 1 -5  25 5  o 88.15796 1.700458  1087.711       41.88304 36.48964      133.3  0.000000       0.000000 1087.711       41.88304 ?        ?        88.15796 1.700458 ?              ?        0.16 
1 1 1 -5  25 6  f 135.8058 1.723039  2581.566       65.37689 36.07379      31.9   2590.333       90.78832 2572.123       94.22096 135.9110 2.390918 135.4104 2.490490 0.5005798      3.452394 0.24 
1 1 1 -5  25 7  o 25.24267 1.391873  89.40494       9.778255 72.33218      -127.4 100.3435       11.93398 67.05979       17.05680 26.72879 1.605468 21.65775 2.891000 5.071043       3.306873 0.09 
1 1 1 -5  25 8  o 47.66891 1.761658  318.6108       23.42178 42.19712      -71.1  344.3225       30.44072 281.3018       36.66874 49.50698 2.206328 44.63036 2.957408 4.876621       3.689735 0.10 
1 1 1 -5  25 9  o 87.88774 1.259242  1080.433       30.92063 16.12041      -68.9  1189.801       47.82951 1001.906       40.52857 92.15894 1.857580 84.58699 1.714932 7.571953       2.528161 0.07 
1 1 1 -5  25 10 o 116.7437 1.429303  1907.266       46.61960 52.94207      92.4   1896.925       100.2291 1910.121       52.66311 116.0110 3.095079 116.8028 1.613773 -0.7917633     3.490527 0.30 
1 1 1 -5  25 11 o 29.76384 1.928652  124.7048       15.95177 30.90839      -48.6  114.9651       19.30515 145.6668       28.32167 28.50367 2.447844 31.97956 3.213331 -3.475893      4.039485 0.05 
1 1 1 -5  25 12 o 36.67802 2.173779  189.5357       22.17583 48.81665      -15.0  200.9025       24.15163 128.4669       55.98036 37.74672 2.301042 29.02470 6.987639 8.722027       7.356759 0.11 
1 1 1 -5  25 13 o 50.82765 1.780133  362.7354       25.24016 10.54124      -178.7 398.5586       34.16945 319.7150       37.44497 53.19223 2.304681 47.52492 2.832935 5.667313       3.651996 0.03 
1 1 1 -5  25 14 o 29.27479 2.074251  121.0602       16.85560 45.69158      126.7  135.2655       20.02462 86.52829       31.22122 30.90907 2.336117 24.09488 4.806426 6.814188       5.344079 0.08 
1 1 1 -5  25 15 o 35.82631 3.472211  184.6903       34.31991 29.08554      -102.8 0.000000       0.000000 184.6903       34.31991 ?        ?        35.82631 3.472211 ?              ?        0.08 
1 1 1 -5  25 16 o 7.536414 3.097518  2.790533       10.47111 34.65863      -16.8  3.114753       11.21225 0.5784683      29.28676 7.815488 3.207986 11.63249 5.000397 -3.816998      5.940971 0.02 
1 1 1 -5  25 17 o 33.82998 2.016946  162.1148       18.97714 47.71644      119.3  162.3644       23.13526 161.6016       33.17808 33.74020 2.471378 33.27332 3.627664 0.4668732      4.389493 0.14 
1 1 1 -5  25 18 o 9.013362 3.279112  9.822021       10.68854 21.80464      -10.2  8.081935       11.48137 21.13202       29.27114 8.803315 3.359132 13.75752 5.333762 -4.954206      6.303395 0.02 
1 1 1 -5  25 19 o 14.08064 3.253089  29.85782       12.54025 10.85301      -126.2 37.64058       13.85771 -5.333614      29.46748 15.84608 3.239545 10.91009 4.843097 4.935993       5.826684 0.01 
1 1 1 -5  25 20 o 14.44838 3.403373  31.83503       13.51069 23.17947      118.0  31.83503       13.51069 0.000000       0.000000 14.44838 3.403373 ?        ?        ?              ?        0.03 
1 1 1 -5  25 21 o 15.27527 3.075859  35.40662       12.67243 23.49581      8.6    38.40447       14.49073 25.65934       26.12926 15.81099 3.382627 13.55319 5.090989 2.257801       6.112310 0.04 
1 1 1 -5  25 22 o 14.96675 3.195095  34.65453       12.95376 12.13377      -130.6 39.98954       15.92776 24.23217       22.26230 15.89657 3.661733 12.80470 4.720380 3.091872       5.974133 0.02 
1 1 1 -5  25 23 o 25.78399 2.260507  97.58831       16.11964 15.39309      147.4  129.0971       22.32004 63.23707       23.30507 29.35316 2.753789 19.43351 4.395544 9.919657       5.186923 0.05 
1 1 1 -5  25 24 o 21.25202 2.509307  67.98649       14.61228 12.18021      -91.3  110.1718       21.54142 32.03098       19.88733 26.78899 2.925609 13.61852 4.498746 13.17048       5.366368 0.03 
1 1 1 -5  25 25 o 14.43654 5.399365  41.13537       29.32400 7.568917      88.8   0.000000       0.000000 41.13537       29.32400 ?        ?        14.43654 5.399365 ?              ?        0.01 
1 1 1 -5  25 26 o 16.52645 5.459579  58.70479       29.28941 7.060439      -61.5  0.000000       0.000000 58.70479       29.28941 ?        ?        16.52645 5.459579 ?              ?        0.02 
1 1 1 -5  26 1  o 39.91209 1.407272  223.1347       15.66799 26.38814      13.0   207.3956       28.79389 229.7551       18.67476 38.33266 2.705954 40.47991 1.654707 -2.147251      3.171789 0.05 
1 1 1 -5  26 2  o 61.75126 1.463825  533.5456       25.25492 31.27263      -156.9 630.5895       46.21535 492.2281       30.15569 66.98773 2.473584 59.25798 1.823597 7.729755       3.073129 0.10 
1 1 1 -5  26 3  o 17.38190 2.214011  43.04121       10.50827 15.00110      22.6   45.87148       16.77857 41.21460       13.47925 17.73418 3.510644 16.87684 2.966913 0.8573380      4.596433 0.01 
1 1 1 -5  26 4  o 25.90333 1.695384  94.34435       12.20228 28.73944      29.4   113.3419       19.45306 82.02047       15.66798 28.30828 2.484778 24.06427 2.360743 4.244017       3.427423 0.04 
1 1 1 -5  26 5  o 43.73849 1.393295  267.9358       17.00448 51.31464      -135.4 282.0656       28.14313 259.8113       21.34038 44.78638 2.256404 43.03421 1.778749 1.752167       2.873205 0.11 
1 1 1 -5  26 6  o 79.03894 1.403561  874.1405       30.99439 18.61090      14.1   997.8287       59.36162 827.7830       36.34142 84.25324 2.524635 76.88583 1.691784 7.367409       3.039064 0.08 
1 1 1 -5  26 7  o 121.9047 1.466703  2079.874       49.95440 43.08839      68.9   2223.922       79.38549 1985.443       64.27549 125.8942 2.256964 119.0230 1.932874 6.871124       2.971513 0.26 
1 1 1 -5  26 8  f 16.64203 1.551001  39.11008       7.128525 56.52494      -1.6   44.02044       8.092196 22.09834       15.06205 17.65168 1.660351 12.52038 3.893784 5.131299       4.233004 0.05 
1 1 1 -5  26 9  o 20.52873 1.296391  59.20636       7.397503 9.374967      115.5  61.42426       8.731394 53.56495       13.92535 20.89105 1.506042 19.33710 2.646931 1.553955       3.045392 0.01 
1 1 1 -5  26 10 o 40.11251 1.286727  225.4202       14.40173 24.22823      52.7   216.9442       24.65158 229.8120       17.74483 39.23162 2.258589 40.47327 1.572242 -1.241646      2.751939 0.06 
1 1 1 -5  26 11 o 16.00069 2.516454  36.90133       10.87862 32.66877      -165.6 36.57114       11.93039 38.53020       26.49801 15.87581 2.791586 16.39781 5.174106 -0.5220041     5.879143 0.03 
1 1 1 -5  26 12 o 14.73791 2.827843  31.69573       11.22062 20.96416      55.2   29.33330       12.42059 42.18030       26.16607 14.11091 3.221561 16.95105 5.106013 -2.840142      6.037369 0.02 
1 1 1 -5  26 13 o 53.77879 1.830406  406.7931       27.46224 28.43427      -134.5 500.3466       38.18365 306.5459       39.52606 59.53586 2.299882 46.37673 3.067752 13.15913       3.834131 0.11 
1 1 1 -5  26 14 o 12.32600 3.028791  22.46704       10.35459 9.885472      -30.0  23.16490       11.19364 18.32859       27.25863 12.51028 3.192414 13.31737 5.151488 -0.8070936     6.060473 0.01 
1 1 1 -5  26 15 o 17.85629 2.564703  46.12749       12.42827 18.65240      19.9   52.99473       13.65498 12.97640       30.00191 19.14934 2.620974 13.00938 5.282413 6.139958       5.896897 0.03 
1 1 1 -5  26 16 o 21.05275 5.121612  68.95202       29.83300 5.974934      -55.1  0.000000       0.000000 68.95202       29.83300 ?        ?        21.05275 5.121612 ?              ?        0.01 
1 1 1 -5  26 17 o 31.84814 2.023563  144.1843       17.91265 26.03163      167.5  152.8731       21.94281 126.8275       31.01324 32.67815 2.420575 29.18099 3.901642 3.497156       4.591513 0.08 
1 1 1 -5  26 18 o 17.54343 2.778911  45.29456       13.16736 18.28293      -178.4 51.52424       14.90166 23.10693       28.12270 18.67851 2.953591 13.70302 5.250191 4.975492       6.023969 0.03 
1 1 1 -5  26 19 f 16.09252 2.994182  38.82873       12.96680 9.711517      17.8   46.59717       14.67313 11.13385       27.70483 17.63040 3.091518 12.04699 5.003114 5.583403       5.881211 0.02 
1 1 1 -5  26 20 o 10.32718 3.398263  15.58265       11.35152 12.39012      -20.8  8.943219       12.87003 38.84327       24.08933 9.112341 3.535666 15.46379 4.939812 -6.351448      6.074757 0.01 
1 1 1 -5  26 21 o 7.120748 3.145981  -2.033852      12.29016 8.964698      -134.3 -2.033852      12.29016 0.000000       0.000000 7.120748 3.145981 ?        ?        ?              ?        0.01 
1 1 1 -5  26 22 o 6.768406 2.976125  -1.238075      10.87676 9.509347      -125.0 0.1341578      12.99711 -4.445058      19.86924 7.559276 3.290082 8.632311 3.893165 -1.073035      5.097192 0.01 
1 1 1 -5  26 23 o 12.76278 3.359690  26.41426       12.14155 18.07912      112.2  34.87149       16.63168 16.76423       17.76586 14.34211 4.000268 10.83684 4.167585 3.505269       5.776755 0.03 
1 1 1 -5  26 24 o 10.49210 4.707377  5.066487       28.62672 10.29658      -17.6  0.000000       0.000000 5.066487       28.62672 ?        ?        10.49210 4.707377 ?              ?        0.01 
1 1 1 -5  26 25 o 7.891949 3.808834  -23.26039      25.24061 14.42276      136.9  0.000000       0.000000 -23.26039      25.24061 ?        ?        7.891949 3.808834 ?              ?        0.01 
1 1 1 -5  27 1  o 60.77845 1.360132  516.9216       23.09626 41.32359      101.4  542.5515       43.84273 507.0768       27.17237 62.08522 2.532861 60.15391 1.618257 1.931305       3.005685 0.14 
1 1 1 -5  27 2  o 102.3424 1.528651  1466.358       43.70941 53.89197      -117.9 1660.311       90.73357 1407.746       49.87850 108.5250 2.995317 100.2371 1.781041 8.287888       3.484828 0.29 
1 1 1 -5  27 3  o 24.60357 1.743434  85.22932       11.90672 75.87254      64.2   97.56760       19.32455 77.67887       15.11710 26.20491 2.677034 23.40456 2.343318 2.800352       3.557759 0.10 
1 1 1 -5  27 4  o 11.47151 3.726162  18.04412       13.66848 30.84036      -2.9   0.000000       0.000000 18.04412       13.66848 ?        ?        11.47151 3.726162 ?              ?        0.02 
1 1 1 -5  27 5  o 32.96358 2.059557  153.0422       18.87312 10.00336      -14.5  0.000000       0.000000 153.0422       18.87312 ?        ?        32.96358 2.059557 ?              ?        0.02 
1 1 1 -5  27 6  o 52.40010 1.194273  384.1663       17.48423 19.90665      33.5   440.1794       24.46422 325.6856       24.99727 56.03754 1.564107 48.15830 1.861355 7.879242       2.431270 0.06 
1 1 1 -5  27 7  o 70.64023 1.323024  698.4937       26.11142 34.02654      164.9  844.2872       51.53317 648.1340       30.28719 77.45190 2.384303 68.01513 1.593832 9.436768       2.867962 0.15 
1 1 1 -5  27 8  o 27.17550 1.636002  103.8817       12.36392 20.37642      -68.7  120.0450       16.23117 81.53836       19.08357 29.17367 2.003515 23.86032 2.923702 5.313349       3.544306 0.03 
1 1 1 -5  27 9  o 30.82158 1.156925  133.1370       9.944877 29.18172      126.9  153.3133       13.18662 106.5263       15.14405 33.05095 1.431428 27.46936 1.986676 5.581596       2.448646 0.06 
1 1 1 -5  27 10 o 25.00888 1.937668  88.39873       13.43339 33.68268      10.4   91.05545       15.95016 81.91582       24.91592 25.32886 2.278239 23.64608 3.907820 1.682775       4.523431 0.06 
1 1 1 -5  27 11 o 44.81427 2.256323  283.7844       28.15976 46.55738      -158.0 283.7844       28.15976 0.000000       0.000000 44.81427 2.256323 ?        ?        ?              ?        0.15 
1 1 1 -5  27 12 o 24.68445 2.128680  86.53937       14.53735 44.86591      -55.8  96.26899       17.00671 60.14176       28.01267 25.99655 2.367443 19.85771 5.041042 6.138838       5.569281 0.09 
1 1 1 -5  27 13 o 21.93791 2.239785  68.72511       13.53575 14.98621      145.8  83.76032       15.65857 24.27594       26.92335 24.21787 2.343472 14.01751 5.186853 10.20036       5.691687 0.03 
1 1 1 -5  27 14 o 10.34510 3.040388  15.61722       9.367902 21.68410      51.4   20.28123       10.06652 -14.52885      25.59264 11.68514 3.051035 9.469083 4.328246 2.216053       5.295519 0.02 
1 1 1 -5  27 15 o 17.98613 2.522311  46.94916       12.32709 10.29010      -31.9  60.06070       13.79146 -5.143396      27.48978 20.39647 2.470452 10.61484 4.696640 9.781631       5.306746 0.02 
1 1 1 -5  27 16 o 12.61260 2.925591  23.80299       10.10910 9.127591      -103.9 20.85414       10.94036 41.02563       26.43962 11.79689 3.226806 16.29503 5.171769 -4.498141      6.095857 0.01 
1 1 1 -5  27 17 o 34.22508 1.947008  166.8719       18.54077 13.99053      79.6   192.4998       23.22670 121.8595       30.78210 36.63821 2.280346 28.33639 3.999211 8.301813       4.603658 0.05 
1 1 1 -5  27 18 o 13.10274 5.003206  22.48466       25.48197 13.49712      -125.2 0.000000       0.000000 22.48466       25.48197 ?        ?        13.10274 5.003206 ?              ?        0.02 
1 1 1 -5  27 19 o 13.58721 3.191705  28.49151       11.90880 8.170617      -22.3  26.02948       13.98062 35.00114       22.73306 12.89227 3.692588 14.70611 4.807373 -1.813835      6.061851 0.01 
1 1 1 -5  27 20 o 18.41603 2.589732  50.73029       12.95723 22.94768      -26.9  68.61623       16.43080 21.31380       21.07163 21.33913 2.825302 12.14371 4.569613 9.195419       5.372494 0.05 
1 1 1 -5  27 21 o 14.81469 3.017918  34.22210       12.06673 10.91162      128.9  34.16489       15.31351 34.31580       19.59835 14.44581 3.758762 14.20764 4.445159 0.2381668      5.821317 0.02 
1 1 1 -5  27 22 o 10.45398 3.439427  17.26832       11.62838 9.569254      -85.4  25.60935       15.69270 7.111186       17.31704 12.35867 3.990807 9.297395 3.914790 3.061277       5.590359 0.01 
1 1 1 -5  27 23 o 10.65458 4.071630  17.50067       16.88487 18.86668      47.0   17.50067       16.88487 0.000000       0.000000 10.65458 4.071630 ?        ?        ?              ?        0.03 
1 1 1 -5  27 24 o 11.18926 4.763684  18.19581       26.11745 10.05349      -145.2 0.000000       0.000000 18.19581       26.11745 ?        ?        11.18926 4.763684 ?              ?        0.02 
1 1 1 -5  27 25 o 8.190498 3.963389  -21.61803      27.78175 2.478745      3.5    0.000000       0.000000 -21.61803      27.78175 ?        ?        8.190498 3.963389 ?              ?        0.00 
1 1 1 -5  28 1  o 60.68194 1.369697  515.6193       23.22175 20.10542      -80.6  602.1347       45.28196 484.7477       27.04944 65.35253 2.484527 58.78324 1.648630 6.569290       2.981754 0.08 
1 1 1 -5  28 2  o 22.27470 2.753949  71.01209       16.77407 31.22212      -10.5  71.95824       18.23039 65.78986       42.82955 22.37768 2.990691 21.09182 6.567048 1.285864       7.215980 0.04 
1 1 1 -5  28 3  o 51.02623 1.677042  365.4404       23.87580 29.99226      165.6  0.000000       0.000000 365.4404       23.87580 ?        ?        51.02623 1.677042 ?              ?        0.10 
1 1 1 -5  28 4  o 57.93279 1.378170  470.0432       22.30685 23.36508      -72.8  560.6938       40.83556 431.4882       26.63137 63.08390 2.320866 55.44009 1.721414 7.643810       2.889582 0.09 
1 1 1 -5  28 5  o 41.53862 1.196700  241.7239       13.87379 26.28042      136.0  279.5125       18.63393 194.7189       20.78243 44.63585 1.496319 37.17583 2.008354 7.460018       2.504488 0.07 
1 1 1 -5  28 6  o 68.48121 1.197742  656.5385       22.91635 22.19025      -103.9 720.0555       33.59581 601.2684       31.33897 71.64306 1.678418 65.43911 1.715581 6.203949       2.400064 0.10 
1 1 1 -5  28 7  o 55.53186 1.454106  432.5674       22.54112 16.47299      51.2   497.2911       36.36791 392.1925       28.72382 59.39187 2.195476 52.78689 1.950981 6.604980       2.937080 0.06 
1 1 1 -5  28 8  o 23.88200 1.591120  80.38469       10.55602 41.50977      -72.9  91.66656       14.15064 66.22954       15.85050 25.44769 2.006516 21.47240 2.701789 3.975281       3.365379 0.07 
1 1 1 -5  28 9  o 12.51810 1.674237  22.39732       5.708840 9.888269      117.4  24.28554       5.942401 -0.2166341     20.56478 13.04473 1.668639 9.771472 4.195130 3.273258       4.514806 0.01 
1 1 1 -5  28 10 o 10.97146 2.016019  17.49230       5.952080 20.10308      -86.7  27.48087       9.539037 11.12388       7.616735 13.70716 2.585628 8.874322 2.770360 4.832833       3.789508 0.02 
1 1 1 -5  28 11 o 25.35689 1.955026  91.21074       13.74343 12.73517      172.0  93.55718       16.19096 85.16148       25.99671 25.61216 2.286666 23.91463 4.034238 1.697529       4.637232 0.03 
1 1 1 -5  28 12 o 13.74786 2.673632  27.81339       9.899593 18.15036      -38.1  29.82983       10.89896 18.30608       23.66587 14.21143 2.844306 12.68048 4.826522 1.530946       5.602267 0.02 
1 1 1 -5  28 13 o 40.66925 2.290389  235.6595       25.91957 35.55346      140.7  235.6595       25.91957 0.000000       0.000000 40.66925 2.290389 ?        ?        ?              ?        0.15 
1 1 1 -5  28 14 o 11.59076 3.039702  20.10315       9.963184 21.99078      -13.0  23.52775       10.85594 1.813244       25.08813 12.51737 3.116307 10.77047 4.628951 1.746895       5.580193 0.03 
1 1 1 -5  28 15 o 41.04308 1.857968  239.2288       21.25012 10.89991      -73.2  299.6351       28.35710 161.8584       32.09284 45.78552 2.223429 33.01879 3.533742 12.76674       4.175041 0.05 
1 1 1 -5  28 16 o 17.50719 2.405212  44.79979       11.45407 15.19727      82.5   42.49127       12.64797 55.32502       27.00658 16.92327 2.770811 18.41110 5.083290 -1.487829      5.789406 0.03 
1 1 1 -5  28 17 o 9.662428 3.114521  13.61939       9.560607 10.92653      -55.2  7.612144       10.43502 45.02408       23.85903 8.341949 3.197615 16.56011 4.848120 -8.218158      5.807668 0.01 
1 1 1 -5  28 18 o 11.47160 3.236299  20.37574       10.82048 5.126136      86.3   29.29510       12.64542 -4.010223      20.90915 13.68878 3.337110 9.011892 4.034719 4.676891       5.235958 0.01 
1 1 1 -5  28 19 o 5.752044 2.612736  -4.371625      9.141224 21.04233      21.0   -6.762319      10.41393 3.655178       19.08201 5.892721 2.718184 9.364438 4.030988 -3.471717      4.861830 0.01 
1 1 1 -5  28 20 o 17.90408 4.164552  54.09159       20.43773 14.27048      -123.8 0.000000       0.000000 54.09159       20.43773 ?        ?        17.90408 4.164552 ?              ?        0.04 
1 1 1 -5  28 21 o 18.38769 2.495868  51.42521       12.49139 9.833541      131.6  60.84368       17.18846 40.88342       18.18460 19.49568 3.271410 15.31305 4.148420 4.182630       5.283135 0.03 
1 1 1 -5  28 22 o 8.335016 3.233884  8.903628       10.76634 8.965719      41.5   6.773777       14.56874 11.46638       15.98087 8.607009 3.605287 9.530456 3.860599 -0.9234467     5.282265 0.01 
1 1 1 -5  28 23 o 10.07889 4.487516  8.150685       25.49161 2.486740      -84.5  0.000000       0.000000 8.150685       25.49161 ?        ?        10.07889 4.487516 ?              ?        0.00 
1 1 1 -5  29 1  o 25.07677 2.079505  89.13638       14.43853 6.345281      5.3    0.000000       0.000000 89.13638       14.43853 ?        ?        25.07677 2.079505 ?              ?        0.01 
1 1 1 -5  29 2  o 50.59987 1.359038  359.1470       19.19546 26.12205      -174.5 408.4891       34.96124 337.8535       22.96685 53.75594 2.333379 49.02215 1.679346 4.733784       2.874867 0.11 
1 1 1 -5  29 3  o 9.392327 3.081919  12.06745       9.339076 16.49392      -33.2  25.39928       11.68551 -11.50269      15.53759 13.10121 3.216531 7.225441 3.328349 5.875765       4.628604 0.01 
1 1 1 -5  29 4  o 26.52112 1.978606  99.55060       14.55529 32.81499      -72.7  117.7151       18.11219 66.43139       24.45674 28.79641 2.269574 21.07565 4.299238 7.720751       4.861524 0.07 
1 1 1 -5  29 5  o 21.46107 1.367692  64.84901       8.158020 11.42852      144.6  64.56807       9.429820 65.68490       16.26569 21.38493 1.589652 21.33934 2.795376 0.4558945E-01  3.215761 0.02 
1 1 1 -5  29 6  o 62.36162 1.131326  544.8107       19.71134 21.42037      -95.2  618.7057       30.03138 488.8818       26.12679 66.35791 1.619839 58.97237 1.587163 7.385540       2.267811 0.12 
1 1 1 -5  29 7  o 54.55077 1.282239  417.3300       19.54252 32.60820      50.1   483.1163       25.34956 320.9532       30.68236 58.62049 1.549141 47.57571 2.315253 11.04478       2.785720 0.16 
1 1 1 -5  29 8  o 7.103198 2.023474  7.298352       4.209329 36.72138      155.0  7.140422       4.421876 8.823674       13.74217 7.059794 2.092541 9.472616 3.659460 -2.412822      4.215493 0.02 
1 1 1 -5  29 9  o 7.108191 1.907699  7.373758       3.867359 11.00090      -70.9  8.099998       4.081179 0.9826778      12.10689 7.439609 1.942756 7.693175 3.258009 -0.2535667     3.793273 0.01 
1 1 1 -5  29 10 o 15.98700 1.991584  36.67425       8.703266 27.55001      -64.6  0.000000       0.000000 36.67425       8.703266 ?        ?        15.98700 1.991584 ?              ?        0.05 
1 1 1 -5  29 11 o 21.78733 2.048612  67.82211       12.32390 37.25572      111.3  78.12665       14.46205 40.49575       23.55084 23.34771 2.244673 16.21583 4.834826 7.131878       5.330488 0.09 
1 1 1 -5  29 12 o 30.88244 1.907906  135.5661       16.38150 28.04423      -152.9 178.4251       21.04866 69.72829       26.08800 35.37056 2.139972 21.18159 4.544457 14.18897       5.023104 0.10 
1 1 1 -5  29 13 o 29.78864 1.974245  126.5589       16.33824 23.74121      36.4   154.4391       20.44745 77.32471       27.17225 32.82500 2.243062 22.24348 4.526482 10.58151       5.051768 0.08 
1 1 1 -5  29 14 o 54.23304 2.383855  423.1939       36.03232 14.01947      3.8    423.1939       36.03232 0.000000       0.000000 54.23304 2.383855 ?        ?        ?              ?        0.09 
1 1 1 -5  29 15 o 24.34280 2.404059  86.30025       16.13710 15.12845      -145.5 86.30025       16.13710 0.000000       0.000000 24.34280 2.404059 ?        ?        ?              ?        0.05 
1 1 1 -5  29 16 o 7.629429 2.920102  6.362766       8.693617 11.21601      -115.4 9.183844       9.479478 -8.566610      21.80709 8.471841 3.087187 8.808070 4.014307 -0.3362293     5.064127 0.01 
1 1 1 -5  29 17 o 13.83303 2.803452  29.30095       10.46329 11.77771      67.2   35.55899       12.00634 9.540403       21.33492 15.21871 2.930032 10.51284 4.380208 4.705871       5.269849 0.02 
1 1 1 -5  29 18 o 22.57234 2.146949  74.84317       13.37686 10.79886      48.0   82.06067       16.45706 60.78899       22.96475 23.41222 2.557478 18.89277 4.428272 4.519445       5.113735 0.04 
1 1 1 -5  29 19 o 21.99278 2.246455  71.88546       13.60982 20.67139      -179.1 118.0398       19.04712 23.73974       19.45369 28.07697 2.452709 12.09710 4.420332 15.97987       5.055207 0.07 
1 1 1 -5  29 20 f 7.624952 3.077704  5.758108       10.11584 11.41998      -125.1 26.96525       12.99798 -26.81796      16.10958 12.68006 3.536264 5.859520 2.874982 6.820543       4.557487 0.01 
1 1 1 -5  29 21 o 7.545658 3.397936  -1.806002      15.07032 20.69357      -16.8  0.000000       0.000000 -1.806002      15.07032 ?        ?        7.545658 3.397936 ?              ?        0.02 
1 1 1 -5  29 22 o 9.232120 4.303081  -3.892009      27.14547 17.62655      174.1  0.000000       0.000000 -3.892009      27.14547 ?        ?        9.232120 4.303081 ?              ?        0.02 
1 1 1 -5  29 23 o 11.19319 4.802233  22.57289       26.91327 6.151809      -56.5  0.000000       0.000000 22.57289       26.91327 ?        ?        11.19319 4.802233 ?              ?        0.01 
1 1 1 -5  30 1  o 34.93024 1.450356  171.6776       14.12346 28.94860      -163.5 201.0935       24.52798 157.0869       17.27464 37.59977 2.346585 33.33132 1.862414 4.268452       2.995838 0.10 
1 1 1 -5  30 2  o 69.00075 1.388275  668.5024       26.76334 13.84420      58.0   764.8428       51.12954 632.1442       31.41010 73.34858 2.498641 66.99873 1.679324 6.349854       3.010538 0.09 
1 1 1 -5  30 3  o 23.75508 1.701133  79.84401       11.21556 7.662677      49.5   120.7707       17.70053 52.39027       14.49718 29.13534 2.190520 18.97010 2.821018 10.16524       3.571627 0.02 
1 1 1 -5  30 4  o 52.14952 1.378245  382.1937       20.06351 10.39773      -93.6  506.6487       36.89185 329.9240       23.90833 59.77533 2.212829 48.35383 1.772733 11.42150       2.835348 0.05 
1 1 1 -5  30 5  o 44.29910 1.528616  276.3305       18.89092 22.50660      141.8  276.3305       18.89092 0.000000       0.000000 44.29910 1.528616 ?        ?        ?              ?        0.10 
1 1 1 -5  30 6  o 36.66807 1.197988  188.8518       12.25655 9.743554      -2.7   238.1399       16.53052 128.6723       18.26586 41.13269 1.440654 30.05301 2.190450 11.07967       2.621747 0.04 
1 1 1 -5  30 7  o 47.74127 1.157067  319.7836       15.43346 12.24153      -51.5  462.1372       23.38973 210.0108       20.53943 57.29964 1.462236 38.49807 1.915600 18.80158       2.409908 0.06 
1 1 1 -5  30 8  o 30.90199 1.250581  134.3420       10.77485 17.38414      -153.8 163.3902       13.47471 82.83158       17.94353 34.05141 1.419472 23.89731 2.736811 10.15410       3.083024 0.06 
1 1 1 -5  30 9  o 23.83443 1.705373  80.62394       11.28121 10.82283      165.3  82.04157       15.08691 78.82606       16.99022 23.89667 2.287603 23.30791 2.656425 0.5887604      3.505670 0.03 
1 1 1 -5  30 10 o 21.74174 1.349068  66.78298       8.154445 22.31642      67.3   83.01553       14.34971 59.04099       9.910056 24.05504 2.158048 20.35479 1.759874 3.700253       2.784659 0.06 
1 1 1 -5  30 11 o 41.06781 2.255221  241.7706       25.77692 15.59752      -162.0 241.7706       25.77692 0.000000       0.000000 41.06781 2.255221 ?        ?        ?              ?        0.08 
1 1 1 -5  30 12 o 20.99608 4.181176  68.99621       23.66496 9.476064      -21.5  0.000000       0.000000 68.99621       23.66496 ?        ?        20.99608 4.181176 ?              ?        0.03 
1 1 1 -5  30 13 o 20.11620 2.130186  58.64784       11.79051 17.95909      31.9   64.16660       13.77129 43.49557       22.81880 20.95466 2.395226 16.32064 4.730796 4.634020       5.302598 0.05 
1 1 1 -5  30 14 o 12.39026 2.794178  23.39397       9.441214 19.59590      -147.8 27.40448       10.64177 8.567283       20.46144 13.38753 2.926938 10.38085 4.304384 3.006681       5.205256 0.03 
1 1 1 -5  30 15 o 14.29047 2.791852  31.17247       10.74689 7.022403      109.7  49.07980       12.81177 -11.34336      19.74100 18.10386 2.608096 8.035151 3.719153 10.06871       4.542496 0.02 
1 1 1 -5  30 16 o 20.79908 2.465465  64.56013       14.04862 15.10886      -46.1  82.44261       15.82856 -1.806786      30.49322 23.54575 2.441518 10.63247 4.806496 12.91328       5.391050 0.05 
1 1 1 -5  30 17 o 22.13585 2.745813  74.67005       16.61771 17.74056      128.1  74.67005       16.61771 0.000000       0.000000 22.13585 2.745813 ?        ?        ?              ?        0.06 
1 1 1 -5  30 18 o 18.33004 2.417108  50.89773       12.07718 10.67974      52.7   68.55894       15.89163 26.75167       18.58152 21.07450 2.765663 12.47626 4.345891 8.598236       5.151277 0.03 
1 1 1 -5  30 19 o 11.65669 3.097925  22.28156       10.26071 17.92256      -93.8  25.85761       12.28347 14.02538       18.66419 12.39165 3.430903 10.21604 4.159645 2.175608       5.392007 0.03 
1 1 1 -5  30 20 o 14.64997 3.017444  35.17809       11.93920 2.082885      95.1   44.99300       16.90027 25.39954       16.86893 15.91443 3.844427 11.83406 4.139534 4.080371       5.649369 0.01 
1 1 1 -5  30 21 o 12.86525 5.072516  35.78815       26.84392 7.393267      52.5   0.000000       0.000000 35.78815       26.84392 ?        ?        12.86525 5.072516 ?              ?        0.02 
1 1 1 -5  30 22 o 7.395642 3.611213  -24.80726      24.51207 6.496988      -128.0 0.000000       0.000000 -24.80726      24.51207 ?        ?        7.395642 3.611213 ?              ?        0.01 
1 1 1 -5  31 1  o 26.76941 1.593675  101.3665       11.86531 8.614076      -153.3 122.3558       19.92283 89.82957       14.77055 29.18058 2.466777 25.06904 2.128980 4.111540       3.258457 0.03 
1 1 1 -5  31 2  o 35.09309 1.452872  173.6441       14.21410 22.04963      91.3   198.4199       23.95209 160.1756       17.65993 37.26097 2.312190 33.59391 1.889170 3.667053       2.985831 0.09 
1 1 1 -5  31 3  o 38.99051 1.412347  214.2128       15.36006 25.23991      -54.5  257.0483       26.24978 191.9091       18.94140 42.45576 2.220704 36.78799 1.848798 5.667763       2.889565 0.11 
1 1 1 -5  31 4  o 46.31900 2.275359  306.3191       29.35545 25.32589      163.6  306.3191       29.35545 0.000000       0.000000 46.31900 2.275359 ?        ?        ?              ?        0.14 
1 1 1 -5  31 5  o 16.66631 2.115167  40.08630       9.627535 18.23191      141.5  41.23085       11.18169 36.80598       18.92985 16.81709 2.451950 15.42773 4.254362 1.389357       4.910362 0.04 
1 1 1 -5  31 6  o 40.50303 1.170582  230.6718       13.23257 3.622123      48.2   331.6078       19.24348 140.1338       18.22536 48.49664 1.421773 31.32003 2.094823 17.17661       2.531743 0.02 
1 1 1 -5  31 7  o 46.21191 1.357487  301.0169       17.50772 20.34304      -63.7  416.8000       22.28403 114.2854       28.29959 54.34377 1.469034 27.53811 3.777656 26.80566       4.053239 0.11 
1 1 1 -5  31 8  o 36.87220 1.229684  191.4994       12.65014 33.46501      123.1  267.5985       17.03265 97.88512       18.89137 43.54213 1.401936 25.92146 2.645566 17.62067       2.994068 0.15 
1 1 1 -5  31 9  o 38.04123 1.358545  204.3592       14.41589 37.30041      -25.0  294.4788       25.60826 162.5513       17.44213 45.38726 2.024556 33.76092 1.856303 11.62635       2.746760 0.19 
1 1 1 -5  31 10 o 9.522131 2.178119  13.51003       5.668554 33.22070      -171.2 12.07325       8.548475 14.63761       7.572970 9.138973 2.944984 9.866072 2.678912 -0.7270985     3.981143 0.04 
1 1 1 -5  31 11 o 10.33967 2.761610  16.21094       8.128503 35.48241      -6.0   15.33123       8.896466 20.65654       19.99930 10.08303 2.962772 12.14034 4.474284 -2.057316      5.366305 0.05 
1 1 1 -5  31 12 o 6.189315 2.517901  2.589019       6.831644 6.573462      -110.6 1.078419       7.289404 13.49574       19.58684 6.018363 2.537330 10.88317 4.319677 -4.864805      5.009756 0.01 
1 1 1 -5  31 13 o 6.979325 3.311334  -17.17435      17.38471 7.323972      133.9  0.000000       0.000000 -17.17435      17.38471 ?        ?        6.979325 3.311334 ?              ?        0.01 
1 1 1 -5  31 14 f 11.16715 2.824190  19.41033       8.815750 5.252574      -34.0  19.23088       9.932219 20.07663       19.13838 11.06116 3.093582 11.63077 4.359515 -0.5696087     5.345617 0.01 
1 1 1 -5  31 15 o 10.88906 2.985001  18.71160       9.350389 8.730711      34.9   24.36803       10.93524 3.329178       18.03307 12.35376 3.156883 9.000556 3.896637 3.353202       5.014947 0.02 
1 1 1 -5  31 16 o 10.88571 3.074183  18.99596       9.758380 11.70669      158.4  26.54511       11.50244 -0.3910525     18.43302 12.78987 3.221211 8.560251 3.813378 4.229620       4.991798 0.02 
1 1 1 -5  31 17 o 18.43939 2.382793  51.78155       11.98892 4.868060      19.7   77.85928       15.72373 15.56694       18.52945 22.53657 2.541493 10.46227 4.185280 12.07430       4.896504 0.02 
1 1 1 -5  31 18 o 24.74107 2.747511  96.24989       18.67204 10.21568      -44.9  96.24989       18.67204 0.000000       0.000000 24.74107 2.747511 ?        ?        ?              ?        0.05 
1 1 1 -5  31 19 o 11.33220 3.651926  22.73171       13.14507 7.637159      26.4   31.49128       15.20989 -3.120482      26.12963 13.11428 3.879336 9.113105 4.238914 4.001175       5.746099 0.01 
1 1 1 -5  31 20 o 12.93509 3.401371  29.60299       12.45338 10.69968      141.7  18.44217       19.46162 37.34166       16.20556 10.39772 4.242323 14.03390 3.961057 -3.636186      5.804075 0.03 
1 1 1 -5  31 21 o 19.03162 5.337399  85.07803       29.52224 7.959468      -122.9 0.000000       0.000000 85.07803       29.52224 ?        ?        19.03162 5.337399 ?              ?        0.03 
1 1 1 -5  32 1  o 12.12287 2.649174  22.01988       8.721499 25.58784      99.0   36.05552       13.80575 12.69851       11.25081 15.38348 3.310335 9.678044 3.380973 5.705437       4.731733 0.04 
1 1 1 -5  32 2  o 43.81238 1.477264  271.4138       18.05695 17.22592      -23.4  379.8433       31.67902 219.2316       21.97653 51.46819 2.208175 39.16505 2.015173 12.30314       2.989475 0.10 
1 1 1 -5  32 3  o 8.499868 2.779845  10.20500       7.600821 4.508969      -20.9  12.35207       10.22183 7.549620       11.36760 9.443696 3.226171 8.569488 3.323481 0.8742085      4.631815 0.00 
1 1 1 -5  32 4  o 10.08634 2.780790  15.26844       8.088530 6.475874      113.8  12.81422       8.887431 27.10771       19.52010 9.401965 3.000129 13.36594 4.458360 -3.963977      5.373802 0.01 
1 1 1 -5  32 5  o 29.38106 1.491117  122.3967       12.20022 15.60572      95.0   170.0988       19.21326 90.16743       15.79275 34.45411 2.004605 24.94548 2.291558 9.508631       3.044615 0.06 
1 1 1 -5  32 6  o 25.69100 1.638736  94.02648       11.70121 17.46620      -78.8  178.6352       18.22390 34.67739       15.26303 35.35772 1.851236 14.89207 3.687915 20.46565       4.126474 0.06 
1 1 1 -5  32 7  o 12.63764 1.601269  23.01194       5.527078 9.552382      -174.7 27.57094       6.166699 4.391809       12.46262 13.84426 1.625220 8.193199 3.374596 5.651059       3.745563 0.02 
1 1 1 -5  32 8  o 21.50080 1.305936  65.55350       7.807900 11.29911      -131.5 82.72356       9.547672 30.88705       13.56645 24.13019 1.422515 14.04766 3.475801 10.08252       3.755628 0.03 
1 1 1 -5  32 9  o 21.70500 1.736357  67.67115       10.44180 20.20230      23.2   92.56413       14.71502 42.42368       14.81942 25.25339 2.104714 16.52576 3.324940 8.727623       3.935105 0.07 
1 1 1 -5  32 10 o 7.902809 2.395708  9.240806       5.747274 13.83303      -81.5  12.38453       8.434277 6.515739       7.852608 9.131688 2.923574 7.428782 2.790817 1.702907       4.041775 0.02 
1 1 1 -5  32 11 o 10.27143 2.836154  16.32882       8.406604 11.56118      116.1  14.13002       9.455648 24.62156       18.36314 9.656450 3.095937 12.41556 4.320552 -2.759113      5.315261 0.02 
1 1 1 -5  32 12 o 13.52884 2.548952  27.94911       9.281250 6.620662      177.5  31.47219       10.65850 16.89808       18.87715 14.27441 2.772513 11.04130 4.282606 3.233111       5.101719 0.02 
1 1 1 -5  32 13 f 18.10030 2.127445  48.56892       10.55340 6.280601      18.4   52.65098       12.67856 39.36044       19.04251 18.66221 2.493999 15.03737 4.310337 3.624835       4.979863 0.02 
1 1 1 -5  32 14 o 16.52697 2.262474  41.11654       10.17296 0.2918623     -176.9 52.07807       12.57580 20.36342       17.30380 18.49297 2.497789 11.28607 4.161434 7.206896       4.853502 0.00 
1 1 1 -5  32 15 o 6.879887 3.224359  -10.23909      15.58947 4.527513      -19.6  0.000000       0.000000 -10.23909      15.58947 ?        ?        6.879887 3.224359 ?              ?        0.00 
1 1 1 -5  32 16 o 6.090115 2.621430  0.9486165      8.069473 3.272259      106.9  10.46145       9.344487 -26.95031      16.00274 8.432874 3.066301 5.757353 2.832919 2.675520       4.174641 0.00 
1 1 1 -5  32 17 o 7.922434 3.056082  8.436618       9.573847 9.029284      -148.3 16.30710       12.49175 -2.767744      14.90446 9.905869 3.552791 7.305234 3.325248 2.600634       4.866169 0.01 
1 1 1 -5  32 18 o 8.058370 3.245827  8.201642       11.22536 4.334841      -4.3   29.77253       15.98618 -12.77972      15.76622 12.48730 4.027568 6.523592 3.111574 5.963704       5.089518 0.01 
1 1 1 -5  32 19 o 9.638431 3.566900  16.09724       12.73287 5.530492      -120.4 24.97914       19.48136 9.473501       16.82357 11.18738 4.347453 8.866881 3.800350 2.320494       5.774341 0.01 
1 1 1 -5  32 21 o 8.010980 3.871789  -11.92429      26.31076 3.178102      -115.0 0.000000       0.000000 -11.92429      26.31076 ?        ?        8.010980 3.871789 ?              ?        0.00 
1 1 1 -5  33 1  o 32.58886 1.506516  151.0861       13.67972 0.6336485     -109.9 198.9928       23.75679 127.3219       16.73209 36.97496 2.311248 29.69040 2.029281 7.284563       3.075687 0.00 
1 1 1 -5  33 2  o 34.63038 1.500598  170.5675       14.48440 9.962198      2.6    260.4858       25.66804 128.5573       17.54469 42.41184 2.173429 29.78558 2.122184 12.62626       3.037673 0.05 
1 1 1 -5  33 3  o 15.93721 2.091691  37.18560       9.089074 18.23201      -140.2 53.30029       12.98758 21.71775       12.72425 18.95392 2.514527 11.80240 3.561858 7.151524       4.360009 0.05 
1 1 1 -5  33 4  o 14.91605 2.966356  34.12838       11.92668 17.79610      128.1  0.000000       0.000000 34.12838       11.92668 ?        ?        14.91605 2.966356 ?              ?        0.04 
1 1 1 -5  33 5  o 8.881837 2.622740  11.86179       6.957190 16.95856      13.7   17.12446       8.807557 3.129501       11.34532 10.54786 2.899293 7.624815 3.186832 2.923043       4.308341 0.02 
1 1 1 -5  33 6  o 18.49519 1.831795  49.56170       9.341352 1.058614      -27.2  88.61101       13.55898 14.28216       12.88789 24.71195 1.980418 10.04688 3.608038 14.66507       4.115822 0.00 
1 1 1 -5  33 7  o 10.95124 1.698393  17.55447       5.028328 14.03749      177.8  19.36790       5.549149 9.231509       11.88817 11.48818 1.786950 8.829125 3.405580 2.659058       3.845929 0.02 
1 1 1 -5  33 8  o 11.74121 1.633343  20.09448       5.213109 25.55452      18.1   24.23932       5.820240 3.278884       11.72312 12.90879 1.651563 7.681477 3.226900 5.227309       3.624988 0.05 
1 1 1 -5  33 9  o 7.310402 2.451535  7.614723       5.901047 25.09291      -129.1 3.998954       7.516771 13.42250       9.526555 6.671588 2.666760 9.420430 3.113730 -2.748842      4.099624 0.03 
1 1 1 -5  33 10 o 20.20459 1.691457  59.16902       9.460661 21.83375      100.5  83.87491       14.75315 41.91379       12.32948 23.77038 2.248169 16.47362 2.777509 7.296762       3.573349 0.08 
1 1 1 -5  33 11 o 14.23850 1.484652  29.34902       5.819423 13.63073      -109.0 32.73260       11.12792 28.07533       6.827433 14.42558 2.862084 13.80573 1.813894 0.6198530      3.388471 0.04 
1 1 1 -5  33 12 o 6.523742 2.617691  3.934561       7.271410 9.850156      -177.6 7.793568       8.161934 -10.91136      16.00880 7.676889 2.853016 6.953304 3.261536 0.7235856      4.333280 0.01 
1 1 1 -5  33 13 o 22.86888 1.996000  77.72337       12.62545 8.937015      -5.1   123.0624       17.20023 24.75648       18.59091 28.66481 2.163678 11.86306 4.323298 16.80175       4.834502 0.04 
1 1 1 -5  33 14 o 4.693822 2.156991  -3.737113      6.471138 5.315931      84.8   -1.107829      7.135271 -15.92139      15.36001 5.391140 2.388709 6.288880 3.018756 -0.8977399     3.849522 0.00 
1 1 1 -5  33 15 o 7.061601 2.811794  5.653233       8.324598 10.65949      -121.1 7.020131       9.924627 2.409161       15.28943 7.665450 3.064180 7.953855 3.511711 -0.2884049     4.660613 0.01 
1 1 1 -5  33 16 o 9.726673 3.269626  16.07209       10.49612 10.28930      141.1  22.17185       14.29603 8.938920       15.45969 11.01864 3.813408 8.761192 3.694501 2.257452       5.309559 0.02 
1 1 1 -5  33 17 o 5.900686 2.877113  -19.52895      15.40070 7.006334      13.2   0.000000       0.000000 -19.52895      15.40070 ?        ?        5.900686 2.877113 ?              ?        0.01 
1 1 1 -5  33 18 o 7.146704 3.098748  3.450746       11.43927 10.40165      -60.5  -2.068227      15.97436 9.259758       16.38874 7.345835 3.380542 8.683005 3.736660 -1.337171      5.038918 0.01 
1 1 1 -5  33 19 o 12.09365 4.944667  38.02253       26.50734 8.455638      177.5  0.000000       0.000000 38.02253       26.50734 ?        ?        12.09365 4.944667 ?              ?        0.02 
1 1 1 -5  33 20 o 8.028609 3.858527  -7.812665      25.26827 7.583519      45.3   0.000000       0.000000 -7.812665      25.26827 ?        ?        8.028609 3.858527 ?              ?        0.01 
1 1 1 -5  34 1  o 16.03074 2.208339  38.23592       9.628261 13.38705      -40.9  51.71521       14.85435 28.46968       12.64399 18.25047 3.018625 13.28738 3.394117 4.963095       4.542260 0.04 
1 1 1 -5  34 2  o 12.42779 5.585974  9.246864       40.51326 9.069971      157.0  0.000000       0.000000 9.246864       40.51326 ?        ?        12.42779 5.585974 ?              ?        0.02 
1 1 1 -5  34 3  o 19.88113 1.877126  57.65463       10.30323 11.99763      29.6   92.41135       15.70051 31.36563       13.65468 24.97980 2.274566 13.87739 3.517695 11.10241       4.189013 0.04 
1 1 1 -5  34 4  o 7.338923 2.686872  6.959092       7.192901 10.23221      -105.4 15.89460       9.328323 -6.144833      11.29652 10.08028 3.051372 6.209306 2.852124 3.870978       4.176779 0.01 
1 1 1 -5  34 5  o 16.53042 2.021955  40.36026       9.144094 3.455662      42.4   55.24820       12.04696 20.12370       14.04522 19.23994 2.285728 11.21328 3.782281 8.026652       4.419299 0.01 
1 1 1 -5  34 6  o 15.58580 1.940373  35.83508       8.266927 14.59970      -104.5 51.96348       11.15009 16.14586       12.31960 18.69051 2.175876 10.22506 3.539943 8.465446       4.155193 0.04 
1 1 1 -5  34 7  o 10.09998 1.909252  15.29369       5.190248 6.764807      30.3   17.12454       5.759147 7.375919       11.97660 10.66812 2.005845 8.349473 3.356313 2.318644       3.910019 0.01 
1 1 1 -5  34 8  o 8.634051 2.364671  11.51436       5.870976 20.84310      158.8  9.785405       6.393919 20.80583       14.82239 8.038774 2.542289 11.24042 3.883322 -3.201648      4.641489 0.03 
1 1 1 -5  34 9  o 7.531816 2.476014  8.430904       6.026798 1.036358      -88.0  11.26544       8.095415 4.906611       9.026810 8.595863 2.871218 7.182012 2.904310 1.413851       4.083982 0.00 
1 1 1 -5  34 10 o 7.793224 2.468238  9.271320       6.024902 7.465804      -1.2   12.75693       8.707572 6.069950       8.344987 9.015110 2.976762 7.247652 2.837045 1.767458       4.112170 0.01 
1 1 1 -5  34 11 o 6.544949 2.339290  5.882362       5.410725 5.029887      136.2  9.588704       8.637272 3.488473       6.941541 8.118182 2.948554 6.266605 2.542227 1.851577       3.893185 0.01 
1 1 1 -5  34 12 o 10.11447 2.984550  16.98819       9.011807 11.03948      -7.2   19.44095       10.39977 9.594852       18.05578 10.70211 3.217984 9.293225 3.958794 1.408886       5.101712 0.02 
1 1 1 -5  34 13 o 14.14540 3.401392  34.90968       13.27680 3.957397      149.1  34.90968       13.27680 0.000000       0.000000 14.14540 3.401392 ?        ?        ?              ?        0.01 
1 1 1 -5  34 14 o 8.369352 3.116794  10.74384       9.750538 0.8999490     -99.1  4.674994       12.47305 20.28012       15.63541 7.640362 3.273425 10.55937 3.943969 -2.919012      5.125446 0.00 
1 1 1 -5  34 15 o 13.08561 3.180855  30.04273       11.51429 10.93792      -135.5 60.72910       16.15220 -1.663353      16.41838 18.76608 3.195062 7.510836 3.445698 11.25525       4.699069 0.03 
1 1 1 -5  34 16 o 7.759328 3.196387  7.577426       11.18337 11.13365      6.5    20.49130       15.02602 -8.459212      16.74451 10.33684 3.865238 6.905448 3.268480 3.431389       5.061920 0.02 
1 1 1 -5  34 17 o 6.438165 2.904690  -0.5431065     11.07244 3.809725      68.4   0.9074989      14.66689 -2.465342      16.88366 7.328458 3.321135 7.364331 3.419305 -0.3587246E-01 4.766716 0.00 
1 1 1 -5  34 18 o 9.784559 4.411646  17.60189       25.49423 6.474492      -153.6 0.000000       0.000000 17.60189       25.49423 ?        ?        9.784559 4.411646 ?              ?        0.01 
1 1 1 -5  34 19 o 8.613298 4.074189  2.715622       25.93759 3.174844      44.4   0.000000       0.000000 2.715622       25.93759 ?        ?        8.613298 4.074189 ?              ?        0.01 
1 1 1 -5  35 1  o 9.055073 3.505240  10.98679       12.62717 8.436331      59.6   0.000000       0.000000 10.98679       12.62717 ?        ?        9.055073 3.505240 ?              ?        0.01 
1 1 1 -5  35 2  o 18.98908 2.291796  54.52502       11.91319 11.13741      -64.8  74.80373       16.92557 34.61483       16.77107 21.86385 2.837683 13.98254 4.056507 7.881303       4.950525 0.04 
1 1 1 -5  35 3  o 15.60694 2.262400  36.98978       9.577709 14.58861      152.1  73.16138       14.92678 11.67543       12.48722 21.87131 2.486869 9.150363 3.500327 12.72095       4.293810 0.04 
1 1 1 -5  35 4  o 16.31164 2.506384  41.11288       11.05748 12.96864      49.5   40.44787       12.75273 43.12726       22.19529 15.87283 2.985206 14.96706 4.737067 0.9057646      5.599220 0.04 
1 1 1 -5  35 5  o 18.28208 1.889911  49.54433       9.514332 21.85230      -37.3  75.83498       14.05905 27.33023       12.92319 22.37988 2.280292 12.64917 3.525494 9.730712       4.198671 0.08 
1 1 1 -5  35 6  o 13.96431 2.280017  29.94538       8.588788 8.857223      105.4  36.72392       10.46822 15.98431       15.02326 15.34370 2.530026 10.11616 3.846694 5.227539       4.604138 0.03 
1 1 1 -5  35 7  o 23.01891 1.374591  76.48175       8.800079 7.276625      123.1  130.1125       11.72028 7.172691       13.32373 30.02562 1.400987 8.359685 3.470483 21.66593       3.742595 0.04 
1 1 1 -5  35 8  o 12.09190 2.390602  22.96373       7.789975 5.661305      5.8    40.46696       10.84276 4.290609       11.19926 16.07262 2.495479 7.449287 3.143058 8.623337       4.013257 0.01 
1 1 1 -5  35 9  o 7.447511 2.534440  8.387459       6.307356 4.680735      142.5  8.782803       8.696525 7.948708       9.161528 7.852666 2.939682 7.726095 2.987089 0.1265712      4.190994 0.01 
1 1 1 -5  35 10 o 15.56065 2.226418  37.49437       9.403801 4.967171      -61.8  0.000000       0.000000 37.49437       9.403801 ?        ?        15.56065 2.226418 ?              ?        0.02 
1 1 1 -5  35 11 o 9.036599 3.172847  13.48822       9.916188 2.640300      -102.0 12.17828       12.04035 16.25000       17.48268 8.876729 3.426416 9.945277 4.034535 -1.068548      5.293184 0.00 
1 1 1 -5  35 12 o 5.421214 2.532504  -5.951314      9.488126 5.229411      105.4  -4.077252      11.57723 -9.784998      16.55849 6.234584 2.872317 6.839935 3.241246 -0.6053510     4.330806 0.01 
1 1 1 -5  35 13 o 8.918084 3.328912  13.40109       11.13563 1.656807      -142.7 25.17011       14.56167 -3.175336      17.28170 11.31972 3.850935 7.459894 3.462199 3.859829       5.178467 0.00 
1 1 1 -5  35 14 o 5.552485 2.611645  -6.710174      10.38812 6.237119      177.6  -11.27308      12.85331 1.883943       17.63985 5.793272 2.775726 7.922058 3.610476 -2.128786      4.554140 0.01 
1 1 1 -5  35 15 o 12.93749 4.180877  36.34197       17.22105 6.273645      -38.3  36.34197       17.22105 0.000000       0.000000 12.93749 4.180877 ?        ?        ?              ?        0.02 
1 1 1 -5  35 16 o 10.05686 3.457411  19.65025       11.74434 12.04615      44.5   26.77427       15.48213 9.994722       18.02419 11.14729 3.959962 8.603307 3.804994 2.543981       5.491746 0.03 
1 1 1 -5  35 17 o 6.080996 2.970293  -17.37658      16.62414 6.096261      -115.9 0.000000       0.000000 -17.37658      16.62414 ?        ?        6.080996 2.970293 ?              ?        0.01 
1 1 1 -5  36 1  o 12.99581 2.758489  27.47664       9.705626 12.17537      -130.9 44.82113       16.50678 18.31193       11.99889 15.78159 3.791239 10.32290 3.495864 5.458692       5.156991 0.03 
1 1 1 -5  36 2  o 16.71457 2.195580  42.89969       10.00542 6.853480      -23.4  76.48428       17.25714 25.89366       12.28006 21.69918 2.920614 12.13729 3.455685 9.561891       4.524571 0.02 
1 1 1 -5  36 3  o 4.122259 2.002893  -11.08019      7.284740 9.267364      -20.4  2.644962       10.06185 -26.19972      10.56059 6.869154 2.941467 4.230522 2.117583 2.638632       3.624416 0.01 
1 1 1 -5  36 4  o 30.79205 1.770633  140.5076       15.16850 2.389341      107.6  263.3504       24.50270 64.17978       19.31437 41.69452 2.110273 18.92615 3.784980 22.76837       4.333512 0.02 
1 1 1 -5  36 5  o 15.55752 2.251686  37.57549       9.502942 4.166470      124.5  79.53984       14.37354 4.988549       12.66617 22.67058 2.301138 7.760397 3.311077 14.91018       4.032179 0.01 
1 1 1 -5  36 6  o 14.87122 2.708417  35.96491       10.83866 4.477180      145.8  53.60584       13.25672 0.3958223      18.82398 18.23899 2.681485 8.224835 3.741169 10.01415       4.602902 0.01 
1 1 1 -5  36 7  o 7.079760 2.631193  7.053750       6.942199 9.384682      127.4  9.118913       8.682909 3.394442       11.55813 7.856414 2.938136 7.254623 3.130118 0.6017909      4.293050 0.01 
1 1 1 -5  36 8  o 15.37893 2.152495  36.74566       8.995733 11.85668      61.0   95.75336       15.27324 5.402448       11.13137 24.84578 2.223715 7.457587 3.139310 17.38819       3.847100 0.04 
1 1 1 -5  36 9  o 7.300602 2.670799  7.953915       7.105027 10.49689      -82.6  24.17706       11.56957 -1.868937      9.002616 11.51827 3.377112 5.775699 2.611226 5.742574       4.268886 0.02 
1 1 1 -5  36 10 o 5.895783 2.433066  3.076531       6.495252 8.953123      -159.7 8.622386       12.45531 1.005016       7.612271 8.096079 3.357774 5.795439 2.520204 2.300640       4.198341 0.01 
1 1 1 -5  36 11 o 9.555522 3.347885  16.58075       11.03658 5.765899      44.1   35.61628       14.43620 -10.19409      17.12119 13.54363 3.707507 6.791869 3.240363 6.751758       4.923978 0.01 
1 1 1 -5  36 12 o 9.458273 3.956513  16.03135       17.50974 4.877215      -113.2 0.000000       0.000000 16.03135       17.50974 ?        ?        9.458273 3.956513 ?              ?        0.01 
1 1 1 -5  36 13 o 13.04962 3.438756  32.58425       12.71126 6.712816      78.4   65.88534       17.68009 -3.047011      18.28819 18.71449 3.510308 7.414189 3.480350 11.30030       4.943187 0.02 
1 1 1 -5  36 14 o 13.32342 3.400196  34.08570       12.69742 5.592957      -81.8  46.21523       17.57817 20.85156       18.36114 14.53743 4.132968 9.879292 4.085206 4.658140       5.811224 0.02 
1 1 1 -5  36 15 o 8.742206 3.323220  14.09691       11.21049 2.281083      64.5   24.10067       14.72174 0.2895746      17.29548 10.55301 3.846995 7.444951 3.458112 3.108057       5.172805 0.00 
1 1 1 -5  37 1  o 11.18973 3.021527  21.78853       9.665781 11.60770      -154.9 38.76731       17.36980 14.17252       11.63336 13.80036 4.160867 9.141157 3.404401 4.659204       5.376129 0.03 
1 1 1 -5  37 2  o 16.27622 2.582925  43.09761       11.35378 4.794516      -12.3  102.5711       19.62226 13.16445       13.92078 24.80466 2.885209 9.060751 3.626624 15.74391       4.634310 0.02 
1 1 1 -5  37 3  o 7.163283 2.993170  5.242559       10.00452 9.684030      15.2   44.47738       16.04572 -19.71083      12.79641 15.29473 3.777565 5.198977 2.553203 10.09576       4.559478 0.01 
1 1 1 -5  37 4  o 11.56668 2.960259  23.24770       9.605340 3.596626      13.6   60.84368       16.53720 4.106502       11.79983 18.53520 3.315109 7.295300 3.155213 11.23990       4.576606 0.01 
1 1 1 -5  37 5  f 17.65328 2.108673  48.58360       10.19486 19.74246      -119.4 105.2447       17.22305 18.02252       12.64888 25.63178 2.434210 9.874482 3.570746 15.75730       4.321528 0.09 
1 1 1 -5  37 6  o 6.169192 2.838081  -3.206787      11.24555 3.997524      42.9   0.000000       0.000000 -3.206787      11.24555 ?        ?        6.169192 2.838081 ?              ?        0.00 
1 1 1 -5  37 7  o 7.852968 3.191792  8.648138       10.96606 6.518684      46.3   0.000000       0.000000 8.648138       10.96606 ?        ?        7.852968 3.191792 ?              ?        0.01 
1 1 1 -5  37 8  o 8.551876 3.033804  12.58931       9.084298 7.885902      -105.3 17.50640       12.89391 7.742914       12.80087 9.638420 3.585164 7.895545 3.347176 1.742876       4.904793 0.02 
1 1 1 -5  37 9  o 10.83581 2.820419  20.58818       8.620112 1.837502      -24.2  44.40099       14.58738 7.811065       10.68534 15.33208 3.484700 7.594923 3.126092 7.737153       4.681409 0.00 
1 1 1 -5  37 10 o 4.665778 2.143828  -2.789326      6.389571 1.978172      105.5  -6.508326      12.25590 -1.401197      7.487676 5.966957 2.815841 5.268105 2.381605 0.6988521      3.687954 0.00 
1 1 1 -5  37 11 o 10.51935 3.413958  21.87757       11.47533 2.453917      -173.8 31.16663       15.26912 9.821799       17.39505 11.92010 3.942113 8.421851 3.730712 3.498254       5.427566 0.01 
1 1 1 -5  37 12 o 13.09339 3.296268  32.78357       12.04835 6.675764      60.0   38.36627       16.15322 25.78312       18.08839 13.15261 4.022243 10.47777 4.153596 2.674840       5.781938 0.03 
1 1 1 -5  38 1  o 9.405053 3.312198  16.38227       10.81212 11.98425      113.5  92.12489       20.32416 -13.51436      12.76890 22.50035 3.333765 5.537168 2.681246 16.96318       4.278209 0.03 
1 1 1 -5  38 2  o 15.70145 2.681030  41.65412       11.33931 11.40483      -84.8  73.84888       20.31901 27.09253       13.66515 19.27677 3.906703 11.54095 3.723848 7.735819       5.397164 0.04 
1 1 1 -5  38 3  o 8.783914 3.159554  13.80065       9.887563 9.423016      -124.1 23.66143       17.26700 8.989774       12.06072 10.45077 4.083856 7.934628 3.298627 2.516140       5.249650 0.02 
1 1 1 -5  38 4  o 8.599361 3.388440  12.88462       11.97173 6.042429      143.3  0.000000       0.000000 12.88462       11.97173 ?        ?        8.599361 3.388440 ?              ?        0.01 
1 1 1 -5  38 5  o 6.487056 2.932637  0.2030556      11.35300 9.416220      12.3   0.000000       0.000000 0.2030556      11.35300 ?        ?        6.487056 2.932637 ?              ?        0.01 
1 1 1 -5  38 6  f 8.051950 3.278196  10.40174       11.59096 5.998736      158.7  0.000000       0.000000 10.40174       11.59096 ?        ?        8.051950 3.278196 ?              ?        0.01 
1 1 1 -5  38 7  o 12.61197 3.376867  30.93327       12.13525 3.251921      -35.7  0.000000       0.000000 30.93327       12.13525 ?        ?        12.61197 3.376867 ?              ?        0.01 
1 1 1 -5  38 8  o 8.767948 2.928273  13.98930       8.420395 6.576493      -59.6  18.62741       14.30757 11.53156       10.41513 9.498964 3.715835 8.147202 3.175159 1.351762       4.887644 0.02 
1 1 1 -5  38 9  o 17.20499 2.755078  51.61768       12.79669 9.702303      70.7   95.88704       18.46313 10.69146       17.75229 23.24799 2.905841 8.426349 3.748716 14.82164       4.743077 0.05 
1 1 1 -4  0  1  o 645.3372 9.467026  58293.48       1706.084 189.3615      180.0  58293.48       1706.084 58293.48       1706.084 645.3372 9.467026 645.3372 9.467026 0.000000       0.000000 0.93 
1 1 1 -4  0  3  o 147.9387 3.543277  3063.191       146.2631 39.97531      0.0    3063.191       146.2631 3063.191       146.2631 147.9387 3.543277 147.9387 3.543277 0.000000       0.000000 0.09 
1 1 1 -4  0  4  o 671.9834 9.852159  63219.29       1848.802 153.3786      0.0    63219.29       1848.802 63219.29       1848.802 671.9834 9.852159 671.9834 9.852159 0.000000       0.000000 0.92 
1 1 1 -4  0  5  o 271.8521 4.150907  10334.30       315.1071 96.55981      0.0    10334.30       315.1071 10334.30       315.1071 271.8521 4.150907 271.8521 4.150907 0.000000       0.000000 0.45 
1 1 1 -4  0  6  o 445.2662 5.381871  27724.69       669.3002 51.21078      180.0  27724.69       669.3002 27724.69       669.3002 445.2662 5.381871 445.2662 5.381871 0.000000       0.000000 0.48 
1 1 1 -4  0  7  o 126.1001 2.243270  2223.714       78.97647 79.36476      0.0    2223.714       78.97647 2223.714       78.97647 126.1001 2.243270 126.1001 2.243270 0.000000       0.000000 0.29 
1 1 1 -4  0  8  f 85.79885 1.835560  1029.876       43.95538 24.32726      180.0  1029.876       43.95538 1029.876       43.95538 85.79885 1.835560 85.79885 1.835560 0.000000       0.000000 0.09 
1 1 1 -4  0  9  o 146.2063 3.528311  2992.531       143.9369 19.27201      180.0  2992.531       143.9369 2992.531       143.9369 146.2063 3.528311 146.2063 3.528311 0.000000       0.000000 0.12 
1 1 1 -4  0  10 o 231.8947 2.953452  7517.417       191.2815 30.49778      0.0    7517.417       191.2815 7517.417       191.2815 231.8947 2.953452 231.8947 2.953452 0.000000       0.000000 0.21 
1 1 1 -4  0  11 o 222.8504 3.502614  6944.262       217.9589 28.10120      0.0    6944.262       217.9589 6944.262       217.9589 222.8504 3.502614 222.8504 3.502614 0.000000       0.000000 0.11 
1 1 1 -4  0  12 o 638.6815 7.661362  57057.71       1366.659 134.8763      0.0    57057.71       1366.659 57057.71       1366.659 638.6815 7.661362 638.6815 7.661362 0.000000       0.000000 0.81 
1 1 1 -4  0  13 o 360.9507 5.412997  18220.41       545.6026 138.1362      180.0  18220.41       545.6026 18220.41       545.6026 360.9507 5.412997 360.9507 5.412997 0.000000       0.000000 0.54 
1 1 1 -4  0  14 o 113.9707 2.170819  1816.658       69.06724 141.5059      0.0    1816.658       69.06724 1816.658       69.06724 113.9707 2.170819 113.9707 2.170819 0.000000       0.000000 0.20 
1 1 1 -4  0  15 o 879.3187 18.29835  108854.0       4491.015 118.7680      180.0  108854.0       4491.015 108854.0       4491.015 879.3187 18.29835 879.3187 18.29835 0.000000       0.000000 0.90 
1 1 1 -4  0  16 f 153.1940 2.644530  3281.919       113.1121 102.9957      180.0  3281.919       113.1121 3281.919       113.1121 153.1940 2.644530 153.1940 2.644530 0.000000       0.000000 0.24 
1 1 1 -4  0  17 o 105.9140 2.140669  1569.249       63.28683 122.9880      0.0    1569.249       63.28683 1569.249       63.28683 105.9140 2.140669 105.9140 2.140669 0.000000       0.000000 0.24 
1 1 1 -4  0  19 o 313.1818 6.746540  13770.99       589.7029 19.87803      180.0  13770.99       589.7029 13770.99       589.7029 313.1818 6.746540 313.1818 6.746540 0.000000       0.000000 0.15 
1 1 1 -4  0  20 o 113.8830 2.245945  1814.879       71.39829 150.5433      0.0    1814.879       71.39829 1814.879       71.39829 113.8830 2.245945 113.8830 2.245945 0.000000       0.000000 0.48 
1 1 1 -4  0  21 o 152.0553 2.671402  3235.824       113.4095 118.2594      180.0  3235.824       113.4095 3235.824       113.4095 152.0553 2.671402 152.0553 2.671402 0.000000       0.000000 0.51 
1 1 1 -4  0  22 o 48.76298 1.965591  333.9778       26.67992 34.86111      0.0    333.9778       26.67992 333.9778       26.67992 48.76298 1.965591 48.76298 1.965591 0.000000       0.000000 0.05 
1 1 1 -4  0  23 o 72.07687 1.995636  727.8903       40.11757 105.3472      180.0  727.8903       40.11757 727.8903       40.11757 72.07687 1.995636 72.07687 1.995636 0.000000       0.000000 0.23 
1 1 1 -4  0  24 o 66.13770 1.995025  613.2103       36.78851 80.10541      180.0  613.2103       36.78851 613.2103       36.78851 66.13770 1.995025 66.13770 1.995025 0.000000       0.000000 0.16 
1 1 1 -4  0  25 o 18.33083 7.624726  66.70652       38.94633 74.81702      0.0    66.70652       38.94633 66.70652       38.94633 18.33083 7.624726 18.33083 7.624726 0.000000       0.000000 0.04 
1 1 1 -4  0  26 o 137.2921 2.587503  2641.272       99.17204 42.83458      180.0  2641.272       99.17204 2641.272       99.17204 137.2921 2.587503 137.2921 2.587503 0.000000       0.000000 0.18 
1 1 1 -4  0  27 o 44.60661 2.242082  280.6226       27.78040 8.239000      180.0  280.6226       27.78040 280.6226       27.78040 44.60661 2.242082 44.60661 2.242082 0.000000       0.000000 0.01 
1 1 1 -4  0  28 o 116.9081 3.191012  1924.998       104.0523 37.25869      0.0    1924.998       104.0523 1924.998       104.0523 116.9081 3.191012 116.9081 3.191012 0.000000       0.000000 0.18 
1 1 1 -4  0  29 o 105.0745 3.022707  1557.950       88.57067 7.198900      0.0    1557.950       88.57067 1557.950       88.57067 105.0745 3.022707 105.0745 3.022707 0.000000       0.000000 0.04 
1 1 1 -4  0  30 o 21.29445 3.038597  67.68856       17.01416 0.1548700     0.0    67.68856       17.01416 67.68856       17.01416 21.29445 3.038597 21.29445 3.038597 0.000000       0.000000 0.00 
1 1 1 -4  0  31 o 13.34368 4.040020  31.32024       13.13754 58.35421      180.0  31.32024       13.13754 31.32024       13.13754 13.34368 4.040020 13.34368 4.040020 0.000000       0.000000 0.05 
1 1 1 -4  0  32 o 9.044993 4.375515  17.46342       12.88362 21.91224      0.0    17.46342       12.88362 17.46342       12.88362 9.044993 4.375515 9.044993 4.375515 0.000000       0.000000 0.01 
1 1 1 -4  0  34 o 8.132454 4.455616  14.28223       14.50637 18.97729      180.0  14.28223       14.50637 14.28223       14.50637 8.132454 4.455616 8.132454 4.455616 0.000000       0.000000 0.01 
1 1 1 -4  0  36 o 8.605556 4.799358  16.88185       17.17261 7.539046      180.0  16.88185       17.17261 16.88185       17.17261 8.605556 4.799358 8.605556 4.799358 0.000000       0.000000 0.00 
1 1 1 -4  1  1  o 354.0183 5.294909  17522.63       523.7150 33.06058      -89.6  17522.63       523.7150 0.000000       0.000000 354.0183 5.294909 ?        ?        ?              ?        0.16 
1 1 1 -4  1  2  o 298.4411 3.685253  12447.37       307.2817 121.4860      134.2  12497.15       377.8514 12350.16       528.0333 299.0060 4.523039 297.1520 6.360214 1.853943       7.804499 0.45 
1 1 1 -4  1  3  o 407.8894 6.058960  23267.74       690.4804 53.55956      174.3  0.000000       0.000000 23267.74       690.4804 ?        ?        407.8894 6.058960 ?              ?        0.30 
1 1 1 -4  1  4  o 228.9744 2.517608  7325.610       161.0593 47.67568      -16.7  7361.554       228.8373 7290.327       226.7220 229.5117 3.568708 228.3992 3.552944 1.112595       5.035781 0.17 
1 1 1 -4  1  5  o 439.2281 4.595945  26970.41       563.9957 158.7972      -55.1  26526.01       1107.864 27125.87       655.2626 435.1156 9.113204 440.4356 5.325032 -5.320007      10.55492 0.78 
1 1 1 -4  1  6  o 265.6520 2.572800  9861.118       190.9545 149.1616      -176.0 10331.04       315.8675 9590.456       239.7195 271.8479 4.158801 261.9586 3.275366 9.889313       5.293737 0.67 
1 1 1 -4  1  7  o 221.4867 2.191976  6854.625       135.6420 73.28488      -124.4 6982.885       218.3305 6774.001       173.1017 223.5064 3.496339 220.1625 2.814149 3.343887       4.488187 0.44 
1 1 1 -4  1  8  o 315.7985 3.389048  13941.63       299.0189 106.4289      72.5   15838.97       478.2802 12724.14       383.1278 336.4503 5.088041 301.6078 4.546638 34.84253       6.823494 0.80 
1 1 1 -4  1  9  o 321.1347 3.423805  14416.89       307.1900 48.55967      -84.3  14214.65       428.0929 14631.58       441.0618 318.7615 4.806858 323.3953 4.881519 -4.633759      6.850921 0.52 
1 1 1 -4  1  10 o 205.2566 2.304837  5886.929       132.1746 102.7078      42.4   6017.785       155.8418 5551.556       249.4880 207.5155 2.687959 199.2516 4.481639 8.263855       5.225917 0.53 
1 1 1 -4  1  11 o 354.2699 3.068145  17538.65       303.6833 145.3809      -95.0  17313.59       423.6599 17776.50       435.5322 351.9316 4.308720 356.6019 4.371453 -4.670258      6.137969 0.67 
1 1 1 -4  1  12 o 452.7740 4.241743  28653.30       536.5828 27.99301      -31.6  29072.68       861.3061 28387.30       685.9637 455.8887 6.762197 450.5897 5.448904 5.299072       8.684346 0.16 
1 1 1 -4  1  13 o 243.0748 2.392886  8255.335       162.5073 62.97943      53.1   8292.009       210.6626 8201.439       255.3789 243.6001 3.095273 242.2493 3.773215 1.350784       4.880356 0.19 
1 1 1 -4  1  14 o 261.7521 3.298060  9574.554       241.1902 115.6023      -169.3 9486.979       292.5043 9760.579       426.3115 260.5295 4.018506 264.1840 5.775768 -3.654480      7.036184 0.36 
1 1 1 -4  1  15 o 174.6063 2.047470  4259.628       99.88224 141.9039      -162.6 4295.904       142.2630 4224.363       140.2677 175.3336 2.904129 173.8679 2.887537 1.465729       4.095343 0.33 
1 1 1 -4  1  16 o 173.5019 2.364444  4206.406       114.6157 49.03197      -14.1  4228.120       200.2654 4195.830       139.7699 173.8994 4.121896 173.2717 2.887189 0.6277161      5.032483 0.13 
1 1 1 -4  1  17 o 228.4429 3.607518  7297.141       230.2487 42.79591      -170.4 7297.141       230.2487 0.000000       0.000000 228.4429 3.607518 ?        ?        ?              ?        0.18 
1 1 1 -4  1  18 o 326.3419 4.035964  14904.02       367.9857 210.4683      -26.1  14534.88       620.2303 15104.55       457.1378 321.7228 6.900178 328.3762 4.982699 -6.653381      8.511154 0.81 
1 1 1 -4  1  19 o 143.5466 1.803843  2880.029       72.34399 37.20169      -99.5  2863.023       101.8700 2897.333       102.7554 143.0843 2.548258 143.9387 2.555150 -0.8543854     3.608657 0.13 
1 1 1 -4  1  20 o 54.81714 1.332253  419.9386       20.40393 90.55020      111.9  399.0964       28.37893 442.2421       29.35695 53.39454 1.905395 56.21208 1.871874 -2.817539      2.671038 0.15 
1 1 1 -4  1  21 o 94.82899 1.481119  1256.926       39.24117 85.96952      -141.4 1288.507       55.91119 1226.267       55.08875 95.98617 2.084871 93.63816 2.105713 2.348007       2.963227 0.24 
1 1 1 -4  1  22 o 204.3060 2.348195  5840.654       134.0375 113.1846      -176.5 5886.605       190.8736 5795.949       188.2685 204.9362 3.333621 203.3561 3.313672 1.580139       4.700367 0.59 
1 1 1 -4  1  23 o 51.69720 1.399677  373.8751       20.19788 41.48412      57.3   391.8107       28.85684 356.6493       28.28011 52.88894 1.956240 50.45266 2.010280 2.436287       2.805013 0.06 
1 1 1 -4  1  24 o 158.3398 2.288531  3509.822       101.2413 50.65137      -102.1 3468.897       121.7115 3601.732       182.3988 157.3365 2.768799 159.9776 4.084202 -2.641144      4.934263 0.23 
1 1 1 -4  1  25 o 36.42773 1.587778  185.9570       16.12087 68.39957      -0.8   184.8587       23.30117 186.9653       22.32674 36.25576 2.312381 36.47391 2.201193 -0.2181511     3.192547 0.07 
1 1 1 -4  1  26 o 59.89069 1.828802  502.5569       30.56522 24.35793      23.8   550.9542       63.37262 487.8857       34.89177 62.44460 3.648310 58.97887 2.120916 3.465721       4.220006 0.05 
1 1 1 -4  1  27 o 62.62941 1.632260  549.5145       28.53699 9.183716      124.4  533.3848       44.80466 560.5240       37.01633 61.56522 2.610742 63.19543 2.099424 -1.630211      3.350157 0.02 
1 1 1 -4  1  28 o 11.98199 3.179513  21.01386       10.81871 16.87322      85.1   42.77221       15.89498 2.233724       14.76714 17.08112 3.449617 8.710932 3.637919 8.370186       5.013413 0.01 
1 1 1 -4  1  29 o 79.47748 1.693719  886.6842       37.60939 10.96948      -81.4  879.1331       48.44277 898.1413       59.67086 78.97852 2.197513 79.65562 2.685074 -0.6771088     3.469681 0.04 
1 1 1 -4  1  30 o 22.75676 1.912274  73.44641       12.04590 11.97769      158.6  76.94214       17.21980 70.09646       16.85693 23.12470 2.717047 22.03754 2.801017 1.087164       3.902313 0.01 
1 1 1 -4  1  31 o 36.79277 1.566137  190.9207       16.06232 5.346856      135.5  198.3599       22.90546 183.7232       22.53029 37.33172 2.205924 35.90750 2.257219 1.424221       3.156127 0.01 
1 1 1 -4  1  32 o 39.11393 1.933063  217.7978       21.05914 18.58285      20.8   236.7388       24.08268 156.2533       43.41084 40.70471 2.124985 31.37953 5.128535 9.325178       5.551345 0.05 
1 1 1 -4  1  33 o 21.97037 1.924308  69.38365       11.69285 17.89114      -145.5 72.48976       16.39287 66.16649       16.68334 22.16782 2.702599 21.07814 2.910556 1.089674       3.971823 0.03 
1 1 1 -4  1  34 o 25.21178 1.882813  91.66685       13.16661 4.398987      -130.8 84.82349       18.35279 98.92445       18.90007 23.79554 2.814997 25.80730 2.659289 -2.011761      3.872470 0.01 
1 1 1 -4  1  35 o 23.54162 2.163214  81.41367       14.06915 16.10625      26.3   77.48154       20.09999 85.19070       19.69962 22.24485 3.336934 23.52774 3.070019 -1.282887      4.534330 0.03 
1 1 1 -4  1  36 o 6.995410 3.134640  -2.794557      12.65046 8.803914      172.4  -23.93294      15.98307 32.65621       20.69842 6.048739 2.945220 13.63877 4.591515 -7.590026      5.454937 0.00 
1 1 1 -4  2  1  o 707.2255 8.457870  70021.93       1671.205 148.3189      64.5   70985.62       2077.214 68253.39       2813.969 711.6724 10.44697 696.7960 14.45449 14.87640       17.83456 0.81 
1 1 1 -4  2  2  o 254.3644 2.762053  9040.544       196.2905 50.17176      26.4   9039.159       277.5970 9041.929       277.5963 254.3154 3.906892 254.3544 3.906283 -0.3897095E-01 5.524748 0.19 
1 1 1 -4  2  3  f 528.1630 5.493872  39005.70       810.6946 87.17814      -110.6 39196.62       1152.385 38818.64       1140.695 529.2004 7.794112 526.6479 7.752439 2.552429       10.99311 0.58 
1 1 1 -4  2  5  o 809.7051 9.674455  91905.16       2188.589 158.5901      70.5   0.000000       0.000000 91905.16       2188.589 ?        ?        809.7051 9.674455 ?              ?        0.90 
1 1 1 -4  2  6  o 541.3338 6.504063  41012.17       983.6956 117.2182      -120.2 0.000000       0.000000 41012.17       983.6956 ?        ?        541.3338 6.504063 ?              ?        0.82 
1 1 1 -4  2  7  o 344.6652 2.766340  16601.90       266.3875 173.8502      57.2   17171.16       364.7019 15950.83       390.0297 350.4647 3.724628 337.7521 4.133223 12.71262       5.563847 0.88 
1 1 1 -4  2  8  o 448.1944 3.550994  28084.36       444.6591 169.4985      -164.8 28567.52       690.7648 27742.49       581.0555 451.7825 5.472553 445.3269 4.670117 6.455597       7.194361 0.92 
1 1 1 -4  2  9  o 60.89938 1.130037  518.1319       19.22722 84.36479      -23.5  532.3176       27.43551 504.4401       26.95367 61.70451 1.592754 60.06545 1.607581 1.639053       2.263003 0.19 
1 1 1 -4  2  10 f 117.9489 1.771372  1943.715       58.37333 101.5814      -2.6   1943.715       58.37333 0.000000       0.000000 117.9489 1.771372 ?        ?        ?              ?        0.32 
1 1 1 -4  2  11 o 356.4908 3.774769  17762.03       375.9668 128.6225      -163.5 17539.34       428.4847 18507.10       783.7559 354.2212 4.329622 363.6048 7.715080 -9.383545      8.846926 0.61 
1 1 1 -4  2  12 o 258.9355 2.822957  9368.393       204.2239 105.0458      -52.5  9348.188       235.2474 9430.197       411.4537 258.6462 3.255426 259.6965 5.670797 -1.050293      6.538788 0.33 
1 1 1 -4  2  13 o 340.1967 3.624783  16173.81       344.5266 101.4364      121.3  15804.42       476.4458 16578.66       498.7903 336.2258 5.071911 344.3570 5.184398 -8.131165      7.252742 0.40 
1 1 1 -4  2  14 o 400.9341 3.783172  22466.56       423.7795 183.8949      -32.3  22698.01       553.5672 22138.89       658.6720 402.9269 4.917375 397.8600 5.925543 5.066956       7.700171 0.70 
1 1 1 -4  2  15 o 48.38222 1.258265  327.2453       16.99417 160.6821      -7.4   352.7563       24.35789 303.0499       23.72153 50.21815 1.738696 46.53750 1.827992 3.680656       2.522820 0.12 
1 1 1 -4  2  16 o 136.5229 2.449252  2604.514       93.42217 84.51788      49.6   0.000000       0.000000 2604.514       93.42217 ?        ?        136.5229 2.449252 ?              ?        0.18 
1 1 1 -4  2  17 o 41.96751 1.904579  246.6155       22.27356 125.2453      -113.7 0.000000       0.000000 246.6155       22.27356 ?        ?        41.96751 1.904579 ?              ?        0.10 
1 1 1 -4  2  18 o 115.2307 1.584111  1855.413       50.99932 95.16413      164.5  1885.625       72.91888 1826.484       71.35443 116.1483 2.247068 114.3127 2.234167 1.835594       3.168725 0.24 
1 1 1 -4  2  19 o 186.9180 2.176501  4884.600       113.6634 87.72956      116.0  4835.433       159.4097 4935.447       162.1131 185.9017 3.069167 187.8125 3.089462 -1.910736      4.354832 0.38 
1 1 1 -4  2  20 o 114.5738 2.248911  1835.913       71.98941 12.16183      46.5   1835.913       71.98941 0.000000       0.000000 114.5738 2.248911 ?        ?        ?              ?        0.04 
1 1 1 -4  2  21 o 137.8870 1.772871  2658.187       68.29855 47.57713      32.3   2672.473       97.08646 2644.191       96.09858 138.1994 2.514442 137.4674 2.502111 0.7320709      3.547249 0.20 
1 1 1 -4  2  22 o 117.2150 1.853872  1921.317       60.71189 30.79240      122.8  1923.466       75.41273 1917.359       102.3479 117.2475 2.302133 116.9395 3.135444 0.3079910      3.889836 0.12 
1 1 1 -4  2  23 o 245.4885 3.881565  8463.005       266.2250 41.80616      -10.2  8463.005       266.2250 0.000000       0.000000 245.4885 3.881565 ?        ?        ?              ?        0.29 
1 1 1 -4  2  24 o 62.29970 1.418754  542.6405       24.69470 37.96827      -51.2  543.8750       35.12917 541.4346       34.72157 62.31145 2.020523 62.17293 2.001490 0.1385231      2.844024 0.07 
1 1 1 -4  2  25 o 50.77234 1.482431  360.8173       21.00619 12.09327      63.6   352.6384       29.66318 369.0450       29.75148 50.14108 2.122250 51.30026 2.080079 -1.159180      2.971645 0.02 
1 1 1 -4  2  26 f 107.2474 1.835875  1610.117       55.00989 7.833496      113.4  1620.970       92.40347 1604.159       68.46398 107.3619 3.083738 106.9870 2.290448 0.3749313      3.841301 0.03 
1 1 1 -4  2  27 o 17.41539 3.307192  44.14176       15.50346 28.73797      30.6   98.40787       47.41851 37.64663       16.40505 25.60278 6.590277 16.00776 3.736430 9.595024       7.575795 0.02 
1 1 1 -4  2  28 o 61.49472 1.856423  530.9636       31.85871 21.14120      -88.7  536.3094       36.46285 513.7147       65.49762 61.75701 2.116390 59.95858 3.931569 1.798428       4.465014 0.06 
1 1 1 -4  2  29 o 64.15523 1.488591  577.1571       26.68198 15.64561      -141.5 559.4808       37.54535 595.1933       37.92558 63.00357 2.136036 64.99734 2.091180 -1.993771      2.989261 0.05 
1 1 1 -4  2  30 o 75.05946 1.859374  793.3273       38.99267 11.21995      -177.8 796.3533       55.76788 790.4331       54.54053 74.84200 2.671314 74.58701 2.621326 0.2549820      3.742629 0.05 
1 1 1 -4  2  31 o 23.42445 2.485783  79.00217       16.02030 47.92976      81.7   73.16418       17.07890 121.7637       46.22271 22.44778 2.782720 27.43924 6.178560 -4.991457      6.776292 0.07 
1 1 1 -4  2  32 o 38.61016 1.545651  210.8410       16.63969 18.97853      -98.6  208.6092       23.62669 213.0373       23.43858 38.15468 2.226049 38.57697 2.183581 -0.4222832     3.118224 0.05 
1 1 1 -4  2  33 o 17.33645 2.301273  43.97909       10.87147 16.67894      -118.3 36.86701       14.92485 52.01804       15.86760 15.40806 3.541294 18.53315 3.178827 -3.125091      4.758750 0.02 
1 1 1 -4  2  34 o 15.26170 2.716249  35.24922       11.15742 12.79428      84.3   34.18399       15.79333 36.31059       15.76465 14.56733 3.830355 15.04287 3.761240 -0.4755363     5.368291 0.01 
1 1 1 -4  2  35 o 6.414104 2.906653  -4.515181      11.23314 9.480608      100.5  -12.58971      16.21677 2.932683       15.57477 6.998849 3.282820 8.517748 3.653758 -1.518898      4.911910 0.00 
1 1 1 -4  2  36 o 22.25069 2.297814  73.85495       14.07938 9.667762      -169.3 76.99451       20.58817 71.09683       19.29700 21.87930 3.484793 21.08304 3.390987 0.7962685      4.862363 0.02 
1 1 1 -4  3  1  o 550.7503 6.614578  42431.83       1017.812 145.7994      148.1  42227.02       1240.321 42854.12       1780.958 549.2320 8.082902 552.7043 11.53321 -3.472290      14.08361 0.77 
1 1 1 -4  3  2  o 329.9325 3.506660  15212.55       323.2433 96.58891      -19.4  15520.64       466.4877 14927.99       448.3233 333.1883 5.011176 326.7703 4.910638 6.418030       7.016142 0.45 
1 1 1 -4  3  3  o 125.8957 1.580168  2214.312       55.58084 92.79234      -67.6  2283.388       80.44982 2151.232       76.87812 127.8388 2.252431 124.0845 2.217555 3.754295       3.160853 0.19 
1 1 1 -4  3  4  o 380.9749 4.012316  20287.25       427.0732 61.23659      74.9   20486.93       610.1594 20095.48       597.9705 382.7328 5.706067 379.0632 5.646214 3.669556       8.027386 0.40 
1 1 1 -4  3  5  o 167.5183 3.900239  3922.565       182.5426 44.29813      56.8   3922.565       182.5426 0.000000       0.000000 167.5183 3.900239 ?        ?        ?              ?        0.16 
1 1 1 -4  3  6  o 432.0236 4.059940  26093.80       490.0473 92.43542      -160.0 27934.78       830.2094 25109.38       607.0905 446.7083 6.652008 423.6968 5.128466 23.01157       8.399426 0.73 
1 1 1 -4  3  7  o 359.5821 3.398820  18074.96       341.4578 37.43286      -9.6   18111.78       540.6498 18050.52       440.4092 359.7611 5.378870 359.2562 4.387744 0.5049744      6.941508 0.48 
1 1 1 -4  3  8  o 205.6336 1.880123  5908.379       108.0168 28.55401      162.6  6002.198       154.6881 5819.099       150.8999 207.2356 2.671663 204.0511 2.646910 3.184509       3.760840 0.25 
1 1 1 -4  3  9  o 228.2393 2.252139  7279.283       143.6139 121.2985      -112.0 7181.001       182.8441 7437.561       232.0352 226.6720 2.887169 230.6550 3.600642 -3.983002      4.615232 0.69 
1 1 1 -4  3  10 f 120.2005 1.550938  2018.550       52.08487 12.84261      -173.8 2066.625       75.00279 1973.772       72.38517 121.6169 2.207357 118.8537 2.179847 2.763184       3.102283 0.04 
1 1 1 -4  3  11 o 253.3668 2.481526  8969.511       175.6626 97.75386      50.1   8932.066       225.3889 9027.446       280.3619 252.8205 3.190872 254.1440 3.948464 -1.323517      5.076616 0.37 
1 1 1 -4  3  12 o 209.3039 2.352818  6120.764       137.5867 89.00988      45.1   6387.625       165.3064 5519.091       248.2147 213.8114 2.767248 198.7087 4.470950 15.10268       5.258046 0.23 
1 1 1 -4  3  14 o 158.1457 1.699564  3494.128       75.09406 102.7991      174.8  3584.847       99.20414 3372.394       114.9184 160.1799 2.216721 155.3553 2.647602 4.824600       3.453064 0.22 
1 1 1 -4  3  15 o 405.6541 4.273853  23004.93       484.3802 120.9285      113.7  22554.99       670.7358 23495.33       700.2510 401.5225 5.979031 409.7929 6.116155 -8.270447      8.553138 0.59 
1 1 1 -4  3  16 f 390.9950 4.773060  21382.72       521.4094 36.29226      -108.8 20815.95       876.7667 21692.85       648.5589 385.3210 8.144238 393.6916 5.896339 -8.370544      10.05462 0.22 
1 1 1 -4  3  17 o 154.1735 1.880601  3321.431       81.00601 109.9487      132.3  3305.222       114.2157 3337.836       114.9070 153.7748 2.658459 154.5315 2.661451 -0.7567291     3.761745 0.31 
1 1 1 -4  3  18 o 340.7512 3.641623  16245.93       346.6915 32.84972      153.7  16339.79       493.5951 16154.54       487.0618 341.4586 5.173948 339.5256 5.134530 1.932953       7.289248 0.25 
1 1 1 -4  3  19 f 116.6148 1.597501  1900.566       52.04819 46.52196      45.9   1804.576       71.20795 2010.679       76.26669 113.6070 2.243431 119.9176 2.276360 -6.310661      3.196060 0.15 
1 1 1 -4  3  20 o 181.5961 2.131791  4611.634       108.1588 50.09780      -4.7   4614.752       152.9382 4608.513       152.9812 181.5612 3.014964 181.4380 3.017858 0.1231537      4.265850 0.27 
1 1 1 -4  3  21 o 52.60098 1.343177  386.9553       19.72343 17.60616      -11.2  372.6796       27.82992 401.3614       27.95681 51.58888 1.934260 53.54384 1.871697 -1.954960      2.691582 0.03 
1 1 1 -4  3  22 o 78.35210 1.413138  858.1225       30.93472 41.66988      -130.2 880.2188       44.32539 837.1406       43.19316 79.30472 2.002120 77.33862 2.000657 1.966095       2.830391 0.11 
1 1 1 -4  3  23 o 44.84348 1.580211  281.5153       19.76724 25.52993      28.7   261.2464       25.62790 311.2844       31.05853 43.15766 2.132017 47.09900 2.367847 -3.941338      3.186252 0.03 
1 1 1 -4  3  24 o 98.89012 1.548764  1367.487       42.79066 78.31042      165.2  1392.184       61.18935 1343.850       59.86272 99.72846 2.196069 97.98282 2.186733 1.745644       3.099116 0.22 
1 1 1 -4  3  25 o 48.33152 1.642966  327.1505       22.15327 11.09666      -57.8  350.8156       36.91138 313.8268       27.69613 49.95210 2.654346 47.29704 2.101163 2.655056       3.385327 0.02 
1 1 1 -4  3  26 o 41.73762 1.583030  244.0891       18.42636 36.14112      -28.6  239.3799       26.57912 248.4469       25.56791 41.26108 2.314911 42.05237 2.183656 -0.7912941     3.182321 0.05 
1 1 1 -4  3  27 o 42.91415 1.674995  258.2769       20.04425 42.83268      10.0   259.3117       27.20630 257.0483       29.64404 42.92925 2.276463 42.71002 2.495125 0.2192345      3.377563 0.06 
1 1 1 -4  3  28 o 52.51985 1.852616  387.4683       27.14182 43.79636      -170.6 386.5273       57.10768 387.7429       30.84867 51.94717 3.964747 52.49587 2.107580 -0.5487061     4.490113 0.10 
1 1 1 -4  3  29 o 65.68829 1.485239  605.1210       27.25806 23.61806      8.0    586.6729       38.42020 623.8181       38.67854 64.51185 2.134557 66.53907 2.083137 -2.027222      2.982582 0.08 
1 1 1 -4  3  30 o 27.46801 2.339025  107.5051       17.77976 8.762961      39.3   94.27057       18.90840 208.5414       52.24440 25.62775 2.680381 37.19284 5.167059 -11.56508      5.820906 0.01 
1 1 1 -4  3  31 o 27.11380 1.779313  104.2078       13.40439 17.94351      -61.0  86.84381       18.29304 124.3419       19.69820 24.49579 2.718632 29.45778 2.414573 -4.961990      3.636087 0.03 
1 1 1 -4  3  32 o 9.961614 2.989904  14.65149       8.983825 11.32060      -48.5  13.15626       12.86886 16.07293       12.54734 10.03730 3.605278 10.64035 3.574848 -0.6030512     5.077161 0.01 
1 1 1 -4  3  33 o 17.97420 2.324657  47.29134       11.40085 23.08534      119.6  46.73085       16.49788 47.80366       15.77300 17.39176 3.516294 17.68340 3.314294 -0.2916412     4.832067 0.03 
1 1 1 -4  3  34 o 11.05895 3.184743  18.97281       10.37261 10.56946      122.7  13.62435       14.20376 25.08446       15.18338 10.10631 3.762156 12.55311 3.910300 -2.446808      5.426257 0.01 
1 1 1 -4  3  35 o 11.32531 3.881912  20.09293       14.80224 14.74715      -86.6  5.859021       28.19575 25.50841       17.39161 10.91359 4.795506 12.49225 4.208803 -1.578660      6.380509 0.01 
1 1 1 -4  3  36 o 17.69740 2.766371  48.34979       13.23076 16.41249      -43.1  40.89348       18.61935 55.95494       18.80426 15.33707 4.215386 18.35093 3.793079 -3.013856      5.670708 0.02 
1 1 1 -4  4  1  f 463.7614 4.847323  30069.24       628.0691 117.0487      -176.3 30803.78       910.7635 29403.16       867.2788 469.1912 6.947763 458.4193 6.771502 10.77182       9.701786 0.70 
1 1 1 -4  4  2  o 180.6695 2.388861  4560.757       120.5831 47.13865      22.4   4596.757       148.7151 4491.662       206.0271 181.3719 2.934771 179.2605 4.113664 2.111374       5.053228 0.16 
1 1 1 -4  4  3  o 563.8955 6.767394  44494.17       1066.181 92.95781      -88.6  45183.98       1876.811 44165.48       1295.524 567.2753 11.84175 561.5800 8.257016 5.695251       14.43625 0.71 
1 1 1 -4  4  4  o 106.7678 1.425817  1592.563       42.53191 129.3394      -163.8 1628.410       61.15701 1558.986       59.18964 107.9583 2.027586 105.6321 2.005575 2.326187       2.851918 0.29 
1 1 1 -4  4  5  o 152.4533 2.563465  3247.758       109.1880 43.05160      -154.5 3247.758       109.1880 0.000000       0.000000 152.4533 2.563465 ?        ?        ?              ?        0.17 
1 1 1 -4  4  6  o 425.3814 3.646448  25296.03       433.3705 146.2513      24.9   25725.71       624.4304 24896.74       601.9448 428.8172 5.211959 421.8640 5.107088 6.953186       7.297045 0.88 
1 1 1 -4  4  7  o 263.5034 2.330376  9702.904       171.5627 100.6423      -91.0  9642.677       240.9134 9764.875       244.3764 262.6401 3.283137 264.2976 3.309446 -1.657471      4.661697 0.74 
1 1 1 -4  4  8  f 225.9450 2.039595  7133.458       128.7530 106.0109      63.0   7361.007       187.2459 6929.378       177.3273 229.4888 2.920383 222.6617 2.850488 6.827103       4.080922 0.70 
1 1 1 -4  4  9  f 187.0543 1.908551  4888.780       99.74297 102.3828      147.3  5026.173       161.0081 4803.217       127.0604 189.6362 3.038893 185.3984 2.452978 4.237854       3.905378 0.53 
1 1 1 -4  4  10 o 467.1891 5.651680  30529.29       737.7021 74.05221      152.9  30529.29       737.7021 0.000000       0.000000 467.1891 5.651680 ?        ?        ?              ?        0.57 
1 1 1 -4  4  11 o 261.8012 2.852658  9577.100       208.6566 141.4730      119.6  9334.730       286.9159 9849.181       303.9941 258.4365 3.973653 265.4582 4.098814 -7.021729      5.708783 0.48 
1 1 1 -4  4  12 o 353.8199 3.358875  17493.98       332.0373 164.0057      122.8  17183.68       420.8974 18005.30       540.2953 350.6310 4.296502 358.8602 5.388837 -8.229187      6.891988 0.58 
1 1 1 -4  4  13 o 392.3721 3.699309  21516.17       405.5361 113.7428      80.8   21310.07       518.1182 21842.14       651.5819 390.4335 4.749752 395.2011 5.901196 -4.767578      7.575240 0.50 
1 1 1 -4  4  14 f 24.85506 1.369620  86.56776       9.474226 62.86587      175.1  125.3121       12.51649 34.58503       14.49800 29.91172 1.502530 15.42748 3.450191 14.48424       3.763165 0.02 
1 1 1 -4  4  15 o 215.7798 2.793927  6506.538       168.4367 93.00354      -120.8 6428.118       288.0254 6547.295       207.6443 214.4041 4.808248 216.4358 3.433841 -2.031693      5.908512 0.30 
1 1 1 -4  4  16 o 225.7264 3.563129  7123.104       224.7112 176.3691      -118.3 7123.104       224.7112 0.000000       0.000000 225.7264 3.563129 ?        ?        ?              ?        0.55 
1 1 1 -4  4  17 o 63.21983 1.300082  558.4085       22.96333 23.05355      78.6   551.0743       32.39123 565.8191       32.55952 62.77133 1.848966 63.60685 1.834075 -0.8355255     2.604324 0.03 
1 1 1 -4  4  18 o 114.7529 1.578701  1840.126       50.61441 72.06296      -32.8  1791.020       70.29798 1892.983       72.93393 113.1935 2.222852 116.3703 2.243244 -3.176804      3.158040 0.19 
1 1 1 -4  4  19 o 247.2542 2.734889  8552.188       188.9270 45.41646      157.0  8493.171       265.3450 8612.869       269.0601 246.2289 3.857100 247.9532 3.883907 -1.724243      5.473751 0.31 
1 1 1 -4  4  20 o 94.12070 2.143570  1238.884       56.36813 67.80809      -110.5 1275.502       80.08516 1202.933       79.35303 95.40343 3.008295 92.64078 3.070088 2.762650       4.298288 0.20 
1 1 1 -4  4  21 o 66.82713 1.354834  624.1747       25.29587 43.72825      162.3  607.2672       35.62545 641.3669       35.92396 65.86999 1.937913 67.69802 1.901199 -1.828033      2.714787 0.09 
1 1 1 -4  4  22 o 97.76154 1.508381  1336.073       41.19931 16.06840      98.6   1335.573       58.38092 1336.569       58.14901 97.70766 2.138610 97.74469 2.129307 -0.3703308E-01 3.017880 0.05 
1 1 1 -4  4  23 o 98.57609 1.526469  1358.605       42.04074 66.20863      28.8   1347.827       59.51319 1369.341       59.39615 98.14167 2.170446 98.92350 2.149057 -0.7818298     3.054387 0.19 
1 1 1 -4  4  24 o 152.9038 2.651819  3275.945       113.2852 51.62885      -90.3  3206.420       158.9380 3347.739       161.5120 151.0398 3.766391 154.3376 3.745608 -3.297745      5.311805 0.23 
1 1 1 -4  4  25 o 18.65549 2.279595  49.47297       11.63508 56.78981      -108.6 56.92280       17.96554 44.09090       15.27010 19.85813 3.357670 17.43960 3.253616 2.418537       4.675464 0.03 
1 1 1 -4  4  26 f 21.78139 2.170952  67.13570       13.03558 28.95287      13.0   50.63832       19.90064 79.53384       17.25195 18.59805 3.951909 23.65914 2.655720 -5.061085      4.761348 0.02 
1 1 1 -4  4  27 o 36.58852 1.666851  187.8664       16.99457 25.85434      163.1  182.7539       25.06910 192.2138       23.11727 35.98169 2.509441 36.94210 2.250451 -0.9604111     3.370730 0.03 
1 1 1 -4  4  28 o 30.71457 1.725923  132.7186       14.75116 28.63860      -167.6 135.9338       22.03799 130.1089       19.85496 30.95501 2.571375 30.31665 2.362750 0.6383648      3.492070 0.04 
1 1 1 -4  4  29 o 35.86920 3.722855  186.0773       36.76661 29.49001      -8.8   216.9442       51.09389 152.9304       52.94730 38.31721 4.883521 31.53174 6.231167 6.785473       7.916831 0.05 
1 1 1 -4  4  30 o 22.26883 1.942091  70.43114       11.96232 11.41404      -174.7 51.86976       17.02771 88.51865       16.80895 18.74497 3.375449 24.87481 2.450418 -6.129837      4.171115 0.01 
1 1 1 -4  4  31 o 12.48338 2.765152  23.17234       9.389826 42.58680      37.7   26.32775       13.87531 20.50637       12.75389 13.21690 3.641436 11.78896 3.567773 1.427944       5.097947 0.03 
1 1 1 -4  4  32 o 46.85814 1.743508  311.6454       22.78567 28.63814      -163.9 312.2392       32.82953 311.0934       31.65042 46.49651 2.536774 46.46378 2.446738 0.3272629E-01  3.524450 0.09 
1 1 1 -4  4  33 o 5.619442 2.534474  -3.763219      8.421824 19.31679      83.8   -4.672202      11.63097 -2.761368      12.21068 6.617841 2.982183 7.047029 3.123494 -0.4291873     4.318522 0.01 
1 1 1 -4  4  34 o 10.48804 3.234717  16.89030       10.41958 2.898178      4.6    10.63994       14.48873 23.58540       14.99534 9.583137 3.742040 12.20422 3.897287 -2.621081      5.402936 0.00 
1 1 1 -4  4  35 o 7.534346 3.126950  3.825842       10.81216 14.84268      -52.6  -4.555548      15.13108 12.57048       15.45549 7.484061 3.384271 9.940631 3.869657 -2.456570      5.140772 0.01 
1 1 1 -4  4  36 o 13.27609 3.936900  29.98606       15.64897 20.13959      72.6   19.86109       32.27368 33.09829       17.89315 12.33989 5.275694 13.78436 4.236689 -1.444468      6.766275 0.02 
1 1 1 -4  5  1  o 42.48271 1.502678  252.4567       17.80756 94.55225      48.9   252.4567       17.80756 0.000000       0.000000 42.48271 1.502678 ?        ?        ?              ?        0.09 
1 1 1 -4  5  2  o 80.17771 1.429199  898.0979       32.01528 84.50951      -58.7  972.2385       57.53721 864.8489       38.53102 83.37812 2.472669 78.67795 1.752858 4.700172       3.030941 0.15 
1 1 1 -4  5  3  o 207.1494 2.675272  5996.241       154.8326 95.11144      -19.5  6252.501       196.9963 5582.111       250.4296 211.5119 3.333592 199.8134 4.485906 11.69846       5.588934 0.43 
1 1 1 -4  5  4  o 435.3530 4.561055  26502.24       554.7761 196.3842      105.6  27272.73       808.6375 25817.10       762.5344 441.4093 6.556945 429.4941 6.354646 11.91519       9.130995 0.88 
1 1 1 -4  5  5  o 566.0850 5.274661  44832.09       834.2322 96.79120      132.9  45466.88       1093.819 43949.42       1289.828 569.7839 6.871071 559.8851 8.245598 9.898804       10.73320 0.86 
1 1 1 -4  5  6  o 359.4311 3.108541  18058.02       312.1642 55.60333      -137.4 18437.64       451.1616 17709.37       432.3712 363.0764 4.447575 355.8431 4.348979 7.233307       6.220494 0.64 
1 1 1 -4  5  7  o 506.6755 4.725685  35914.29       668.9683 71.36302      -95.8  36399.36       1072.490 35605.38       855.8718 509.5197 7.533930 504.2546 6.075024 5.265137       9.678121 0.82 
1 1 1 -4  5  8  o 153.8894 1.638232  3308.771       70.43604 82.32183      166.2  3535.982       95.72459 3040.506       104.0141 159.0763 2.153809 147.5032 2.523947 11.57312       3.318011 0.42 
1 1 1 -4  5  9  o 319.4699 3.047833  14263.57       272.0394 108.5367      -121.4 14131.11       347.2811 14473.93       437.6490 317.9387 3.909551 321.7093 4.869132 -3.770599      6.244440 0.68 
1 1 1 -4  5  10 o 319.8239 3.418428  14294.95       305.4556 58.23559      171.2  14492.75       437.0374 14106.04       427.0933 321.9609 4.858526 317.6390 4.812581 4.321930       6.838583 0.31 
1 1 1 -4  5  11 o 167.3387 1.602787  3912.073       74.93472 118.6407      64.5   3894.046       105.1754 3930.658       106.7905 166.9464 2.254894 167.7291 2.278837 -0.7827148     3.205877 0.25 
1 1 1 -4  5  12 o 373.7126 4.562628  19522.10       476.3911 238.2489      -78.7  19572.82       584.6074 19421.85       821.9096 374.1392 5.592684 372.5206 7.897014 1.618591       9.676826 0.72 
1 1 1 -4  5  13 o 228.8251 2.542889  7316.116       162.5705 26.94636      -41.7  7071.707       222.4494 7596.301       238.1741 224.9479 3.539472 233.1390 3.656527 -8.191071      5.089013 0.08 
1 1 1 -4  5  14 o 253.4000 2.779734  8972.663       196.7980 76.44022      98.8   8566.870       265.9498 9463.796       292.5813 247.5706 3.844943 260.2010 4.024637 -12.63045      5.566084 0.26 
1 1 1 -4  5  15 o 324.8591 4.011301  14753.60       364.0752 46.45789      -110.8 14353.59       433.7503 15707.45       669.7892 320.3694 4.845938 334.9207 7.157897 -14.55121      8.643992 0.23 
1 1 1 -4  5  16 o 141.3055 2.505188  2790.470       98.90316 71.96973      161.1  2790.470       98.90316 0.000000       0.000000 141.3055 2.505188 ?        ?        ?              ?        0.18 
1 1 1 -4  5  17 f 218.8666 2.459539  6695.648       150.3987 186.1678      -33.8  6622.260       210.3342 6772.427       215.1388 217.6019 3.459684 220.0523 3.499306 -2.450439      4.920829 0.65 
1 1 1 -4  5  18 o 97.29256 1.459684  1322.728       39.67796 173.8093      -149.8 1286.518       55.21294 1361.400       57.05880 95.93730 2.059883 98.68958 2.069381 -2.752281      2.919838 0.37 
1 1 1 -4  5  19 o 133.2404 2.005841  2482.019       74.66949 40.55407      35.2   2506.226       91.25800 2432.983       129.8827 133.8625 2.440064 131.7585 3.531456 2.103989       4.292446 0.16 
1 1 1 -4  5  20 o 38.00511 1.390773  202.1404       14.74267 56.96371      -69.1  202.3844       21.52177 201.9248       20.23614 37.98878 2.035167 37.95396 1.914541 0.3481293E-01  2.794167 0.07 
1 1 1 -4  5  21 o 50.22515 1.617128  353.0180       22.66262 61.02411      124.6  314.3399       41.89476 369.0177       26.94530 47.26065 3.191565 51.33608 1.881850 -4.075436      3.705057 0.10 
1 1 1 -4  5  22 o 40.03644 1.456752  224.3706       16.26774 24.36879      116.7  198.3032       22.93386 250.7688       23.07895 37.58365 2.193610 42.29719 1.958276 -4.713543      2.940539 0.03 
1 1 1 -4  5  23 f 69.68925 1.574903  679.0765       30.66411 82.39731      -96.2  668.7839       51.25917 684.8126       38.26632 69.04831 2.662086 69.93767 1.960304 -0.8893585     3.305978 0.17 
1 1 1 -4  5  24 f 98.74483 1.545097  1363.567       42.62664 32.22564      46.4   1339.679       59.99163 1387.924       60.57899 97.82259 2.195031 99.57013 2.177620 -1.747536      3.091956 0.10 
1 1 1 -4  5  25 o 29.04298 1.875580  118.5525       15.13767 20.90765      -101.1 134.0048       21.81942 104.2134       21.01882 30.81098 2.557742 27.10929 2.816089 3.701685       3.804261 0.02 
1 1 1 -4  5  26 o 45.41542 1.542461  288.9394       19.54329 71.77644      159.4  309.7503       28.98350 271.5884       26.46469 46.95642 2.215498 43.96833 2.160969 2.988083       3.094870 0.11 
1 1 1 -4  5  27 o 111.2798 1.670030  1734.476       51.92199 45.67641      -95.0  1744.273       73.66859 1724.806       73.19130 111.4446 2.365988 110.8215 2.363876 0.6231232      3.344519 0.18 
1 1 1 -4  5  28 o 31.35845 2.282749  139.0878       19.86274 31.37839      8.6    147.0376       21.91844 102.5711       46.97624 32.21657 2.453569 25.85409 6.508741 6.362480       6.955840 0.05 
1 1 1 -4  5  29 o 27.87116 1.779628  109.6061       13.78543 37.51277      -152.9 111.6306       20.61265 107.9678       18.54237 27.95691 2.671415 27.54193 2.434734 0.4149876      3.614469 0.05 
1 1 1 -4  5  30 o 23.76447 2.442105  80.90266       15.98399 21.92247      6.3    125.3540       49.05512 75.62269       16.90666 28.04263 6.402400 22.90559 2.693238 5.137041       6.945808 0.03 
1 1 1 -4  5  31 o 22.79420 1.957013  74.10049       12.34267 15.10991      127.0  67.06937       19.34021 78.93188       16.03191 21.25284 3.369388 23.38684 2.491931 -2.134005      4.190763 0.02 
1 1 1 -4  5  32 o 18.67545 2.189603  50.52295       11.20806 26.15292      -178.0 36.28468       16.65492 62.30834       15.15256 15.26104 3.893930 20.59019 2.698906 -5.329149      4.737804 0.03 
1 1 1 -4  5  33 o 3.785992 1.888927  -20.83459      8.103352 22.23668      12.5   -16.03870      11.28806 -25.93400      11.63977 5.316825 2.561285 4.736584 2.346344 0.5802412      3.473544 0.00 
1 1 1 -4  5  34 o 9.014235 3.240588  11.09497       10.39958 10.17806      -159.5 9.786080       14.49552 12.48321       14.92850 9.419799 3.723306 9.961622 3.823054 -0.5418234     5.336549 0.01 
1 1 1 -4  5  35 o 19.13811 2.517907  55.19259       13.13696 8.726400      167.0  50.88033       18.10975 59.98209       19.08558 17.59144 3.796193 19.21928 3.688424 -1.627836      5.292972 0.01 
1 1 1 -4  5  36 o 7.995331 3.166120  7.025812       10.49958 14.48381      -154.1 16.47579       13.99359 -5.147399      15.88241 10.37408 3.755159 7.516745 3.425812 2.857335       5.083051 0.01 
1 1 1 -4  6  1  o 281.3071 3.496536  11061.05       274.8081 33.70751      -76.9  10982.80       472.2252 11101.13       337.9219 280.1482 6.033239 281.7744 4.292438 -1.626190      7.404390 0.26 
1 1 1 -4  6  2  o 511.2736 5.327929  36566.69       761.0666 81.86542      -135.4 36781.39       1083.161 36357.34       1069.589 512.4141 7.565906 509.4613 7.514411 2.952759       10.66346 0.75 
1 1 1 -4  6  3  o 271.3777 2.933342  10292.51       222.4066 24.69988      133.3  10762.83       328.6960 9895.340       302.0515 277.4421 4.240443 266.0362 4.063772 11.40588       5.873295 0.20 
1 1 1 -4  6  4  o 420.8866 3.605078  24764.74       423.9265 160.6842      -40.2  24755.76       599.1388 24773.74       599.9072 420.6541 5.097902 420.8063 5.102594 -0.1521912     7.212841 0.90 
1 1 1 -4  6  5  o 245.1156 3.092738  8398.083       211.7995 46.64161      49.4   8612.691       266.0286 8026.553       350.0270 248.1882 3.836510 239.5004 5.230996 8.687744       6.487074 0.44 
1 1 1 -4  6  6  o 180.1939 1.853080  4536.889       93.29214 82.79296      -91.7  4718.399       124.8242 4307.194       140.4183 183.7483 2.431445 175.5460 2.863003 8.202301       3.756156 0.55 
1 1 1 -4  6  7  o 122.1045 1.813493  2083.203       61.86689 72.58778      -109.6 1921.350       70.75620 2608.677       127.4909 117.2602 2.159748 136.6063 3.340392 -19.34615      3.977780 0.33 
1 1 1 -4  6  8  f 452.6713 4.240295  28651.54       536.2779 60.00828      137.2  29448.60       711.9527 27606.18       815.3403 458.7730 5.554468 444.0493 6.571990 14.72369       8.604834 0.64 
1 1 1 -4  6  9  o 329.8819 2.866451  15206.87       264.1885 164.3569      -31.2  15427.94       378.6062 14997.08       368.8238 332.2155 4.079031 327.5462 4.030283 4.669312       5.734255 0.73 
1 1 1 -4  6  10 o 169.9314 2.279618  4034.595       108.2297 192.9926      -68.0  4034.595       108.2297 0.000000       0.000000 169.9314 2.279618 ?        ?        ?              ?        0.45 
1 1 1 -4  6  11 o 285.0618 4.342575  11357.97       345.8574 60.12429      -39.7  11357.97       345.8574 0.000000       0.000000 285.0618 4.342575 ?        ?        ?              ?        0.21 
1 1 1 -4  6  12 o 307.8069 3.811163  13241.40       327.7530 99.14445      -135.3 13581.93       582.2772 13083.46       396.5372 311.5934 6.688530 305.9325 4.639248 5.660919       8.139967 0.37 
1 1 1 -4  6  13 o 307.8389 2.951130  13242.17       253.8181 140.2462      -44.8  13333.82       329.9700 13109.35       397.2181 308.8707 3.823728 306.2228 4.642807 2.647858       6.014695 0.51 
1 1 1 -4  6  14 o 319.7159 3.058410  14284.81       273.1937 91.53101      135.7  14274.47       352.2273 14300.42       432.8142 319.5598 3.945119 319.7987 4.844110 -0.2389221     6.247349 0.41 
1 1 1 -4  6  15 o 284.8102 3.087413  11337.19       245.6751 64.51506      69.7   10973.12       335.5053 11758.08       360.7395 280.1361 4.286665 289.9719 4.452737 -9.835785      6.180806 0.28 
1 1 1 -4  6  16 o 167.6499 2.296350  3927.872       107.5604 78.50184      51.5   3710.307       125.8238 4518.397       207.2949 162.9264 2.764142 179.7329 4.128099 -16.80647      4.968067 0.24 
1 1 1 -4  6  17 o 73.03082 1.869652  745.8331       38.11717 44.56675      160.9  0.000000       0.000000 745.8331       38.11717 ?        ?        73.03082 1.869652 ?              ?        0.07 
1 1 1 -4  6  18 f 61.06009 1.385323  520.9870       23.63303 39.47548      9.1    493.6010       26.43035 630.2076       52.78258 59.40934 1.593785 67.06504 2.823294 -7.655697      3.242089 0.06 
1 1 1 -4  6  19 o 158.4221 1.929364  3508.854       85.39663 35.68069      8.6    3475.358       119.6278 3543.659       121.9436 157.6011 2.716828 159.1398 2.742643 -1.538681      3.860472 0.17 
1 1 1 -4  6  20 o 163.9964 1.981773  3760.863       90.80274 70.52986      -162.4 3798.074       129.5106 3724.885       127.3457 164.7213 2.814133 163.1289 2.794104 1.592468       3.965648 0.34 
1 1 1 -4  6  21 o 102.5517 1.526771  1470.169       43.74492 59.71900      70.8   1470.754       61.77279 1469.580       61.95693 102.5368 2.156287 102.4954 2.163589 0.4141998E-01  3.054618 0.19 
1 1 1 -4  6  22 o 129.8833 2.436583  2361.337       88.41896 55.36127      -56.8  0.000000       0.000000 2361.337       88.41896 ?        ?        129.8833 2.436583 ?              ?        0.22 
1 1 1 -4  6  23 o 62.55365 1.665200  547.6038       29.07658 45.08758      140.8  538.9230       53.99608 551.1490       34.50697 61.91401 3.131664 62.73343 1.971226 -0.8194237     3.700412 0.09 
1 1 1 -4  6  24 o 87.22227 1.499239  1063.886       36.53500 55.60382      -159.7 1071.522       51.84535 1056.353       51.49303 87.48843 2.121037 86.86692 2.121696 0.6215134      3.000066 0.15 
1 1 1 -4  6  25 o 34.27243 1.683781  164.7497       16.07348 26.46951      -173.8 151.6289       23.72507 175.8815       21.85285 32.77843 2.612246 35.36314 2.223051 -2.584705      3.430129 0.03 
1 1 1 -4  6  26 o 92.70149 1.739118  1203.171       45.04293 7.745269      100.4  1234.808       58.64865 1157.672       70.33186 93.84373 2.236876 90.73279 2.777722 3.110939       3.566421 0.03 
1 1 1 -4  6  27 o 55.15412 1.924684  427.0839       29.61298 35.16479      -130.2 426.8815       33.65914 427.7773       62.29557 55.10038 2.190807 54.71869 4.104760 0.3816986      4.652816 0.07 
1 1 1 -4  6  28 o 16.22050 2.453775  37.89662       10.77302 9.342278      178.3  32.16195       16.80884 41.89444       14.03443 14.75051 3.985171 16.94617 3.077552 -2.195657      5.035168 0.01 
1 1 1 -4  6  29 o 36.68529 1.618541  189.3569       16.54840 30.42414      5.1    203.9433       24.83327 177.7058       22.19439 37.92685 2.355182 35.41601 2.254726 2.510834       3.260471 0.06 
1 1 1 -4  6  30 o 51.40450 1.626506  372.1575       23.33032 29.55243      57.7   359.2183       36.82441 380.8337       30.15434 50.17123 2.636312 51.86603 2.085174 -1.694801      3.361264 0.09 
1 1 1 -4  6  31 o 11.23870 3.461564  18.56559       11.93708 32.27642      -108.1 -8.544087      40.92241 21.08686       12.47983 12.53000 5.624457 11.89001 3.513150 0.6399879      6.631496 0.02 
1 1 1 -4  6  32 f 37.28714 2.330245  200.4591       24.15433 12.94869      82.6   200.4591       24.15433 0.000000       0.000000 37.28714 2.330245 ?        ?        ?              ?        0.03 
1 1 1 -4  6  33 o 22.25584 1.955883  71.49976       12.03822 14.57492      -80.5  53.15253       16.76055 91.05058       17.30157 18.58130 3.351796 24.88417 2.523430 -6.302870      4.195502 0.02 
1 1 1 -4  6  34 o 8.594857 3.585149  5.006623       14.31652 7.117889      93.4   5.006623       14.31652 0.000000       0.000000 8.594857 3.585149 ?        ?        ?              ?        0.00 
1 1 1 -4  6  35 o 18.28990 2.360859  50.10216       11.78290 16.33942      -31.2  52.95086       15.20009 45.81279       18.65172 18.41267 3.062248 16.45193 4.078328 1.960733       5.100012 0.02 
1 1 1 -4  6  36 o 15.55622 3.068535  38.57941       12.86264 4.320918      -156.5 9.910689       18.18324 67.29411       18.19781 9.742880 4.050299 20.48755 3.290590 -10.74467      5.218516 0.01 
1 1 1 -4  7  1  o 229.8645 5.088960  7392.526       326.8224 36.27127      -42.5  7392.526       326.8224 0.000000       0.000000 229.8645 5.088960 ?        ?        ?              ?        0.33 
1 1 1 -4  7  3  o 223.4781 2.210941  6978.813       138.0457 93.68843      -157.8 7043.541       220.2948 6936.961       177.1388 224.4605 3.512801 222.7849 2.845883 1.675568       4.520932 0.66 
1 1 1 -4  7  4  f 152.6313 1.628197  3254.931       69.43226 105.7198      -49.1  3233.783       109.4493 3269.174       89.81914 152.1151 2.575313 152.9561 2.101799 -0.8410034     3.324123 0.58 
1 1 1 -4  7  5  o 232.5563 2.089371  7557.164       135.7546 61.47949      -156.3 7721.448       196.1059 7405.996       188.1154 235.0361 2.986382 230.1876 2.925038 4.848450       4.180230 0.53 
1 1 1 -4  7  7  o 279.8902 4.265552  10954.08       333.5598 71.85516      -107.4 10954.08       333.5598 0.000000       0.000000 279.8902 4.265552 ?        ?        ?              ?        0.55 
1 1 1 -4  7  8  o 328.8456 3.128420  15112.82       287.4272 77.34363      107.9  14750.87       361.5663 15734.28       473.7750 324.8419 3.983869 335.4266 5.055496 -10.58472      6.436556 0.49 
1 1 1 -4  7  9  o 463.9390 3.972764  30084.10       514.9493 98.37845      72.8   32318.31       782.9118 28380.57       683.6381 480.7083 5.829353 450.5065 5.431432 30.20178       7.967547 0.61 
1 1 1 -4  7  10 o 667.2437 6.188208  62265.63       1153.613 25.94808      30.6   61139.30       1458.356 64148.77       1885.701 660.9429 7.897486 676.6383 9.974827 -15.69537      12.72271 0.22 
1 1 1 -4  7  11 o 418.1647 6.222145  24455.87       726.9396 71.97572      93.2   25151.01       1057.583 23833.30       1000.857 423.8036 8.931798 412.5797 8.682670 11.22397       12.45656 0.35 
1 1 1 -4  7  12 o 221.9649 2.465664  6883.928       152.9076 242.4669      146.0  6690.548       209.9302 7102.457       223.1640 218.8044 3.434062 225.4364 3.543148 -6.632004      4.934235 0.58 
1 1 1 -4  7  13 o 259.1556 3.263734  9385.871       236.3122 59.08921      41.9   9385.871       236.3122 0.000000       0.000000 259.1556 3.263734 ?        ?        ?              ?        0.21 
1 1 1 -4  7  14 o 434.0305 4.077642  26335.64       494.4702 42.83166      -62.0  26446.43       640.7835 26172.55       777.4330 434.8338 5.274450 432.4452 6.434593 2.388611       8.320086 0.28 
1 1 1 -4  7  15 o 139.0819 2.481678  2703.212       96.43332 38.44202      58.7   0.000000       0.000000 2703.212       96.43332 ?        ?        139.0819 2.481678 ?              ?        0.09 
1 1 1 -4  7  16 o 326.4312 3.122639  14898.06       284.7898 102.6624      -16.2  14776.63       364.5868 15088.13       456.1247 325.0088 4.015087 328.2948 4.972889 -3.286011      6.391443 0.56 
1 1 1 -4  7  17 o 279.9890 3.517351  10968.04       275.1488 158.0632      -157.5 10968.04       275.1488 0.000000       0.000000 279.9890 3.517351 ?        ?        ?              ?        0.72 
1 1 1 -4  7  18 o 28.48848 1.372120  113.6764       10.88914 66.71152      109.9  111.4335       15.22813 116.0231       15.57693 28.16685 1.947055 28.74343 1.951258 -0.5765858     2.756525 0.05 
1 1 1 -4  7  19 o 134.8594 1.734284  2542.440       65.34497 59.09612      90.2   2460.135       90.22721 2633.227       94.76304 132.6129 2.435235 137.1959 2.472219 -4.583008      3.470192 0.24 
1 1 1 -4  7  20 o 102.3458 1.509539  1464.153       43.16434 60.38595      163.9  1425.617       60.13683 1505.105       61.99267 100.9593 2.131982 103.7352 2.138963 -2.775970      3.020018 0.20 
1 1 1 -4  7  21 o 25.43722 1.779829  90.91983       12.56926 31.20187      -66.5  78.48949       21.32939 97.53300       15.55757 23.42830 3.354150 26.31868 2.134054 -2.890385      3.975488 0.03 
1 1 1 -4  7  22 o 99.69223 1.518771  1389.497       42.30235 34.08087      -14.9  1362.344       59.23301 1417.764       60.43418 98.67304 2.148595 100.6600 2.148893 -1.986992      3.038783 0.11 
1 1 1 -4  7  23 o 102.5351 1.811522  1470.669       51.89517 39.20787      175.9  1450.623       91.89108 1480.056       62.88308 101.6316 3.240329 102.8298 2.188790 -1.198181      3.910311 0.12 
1 1 1 -4  7  24 o 32.53218 1.642780  148.4205       14.88317 6.651832      -59.8  130.3908       21.63656 164.6135       20.50496 30.39376 2.572088 34.22042 2.155634 -3.826658      3.355949 0.01 
1 1 1 -4  7  25 o 124.1715 1.726987  2157.777       59.91308 30.75818      125.2  2123.308       83.76060 2193.889       85.73363 123.0662 2.436073 125.0917 2.453080 -2.025581      3.457175 0.12 
1 1 1 -4  7  26 o 108.1292 1.970548  1638.325       59.53067 57.78635      -27.3  1595.534       69.48782 1756.370       115.4133 106.6423 2.332214 111.4630 3.711253 -4.820686      4.383221 0.22 
1 1 1 -4  7  27 o 68.52469 1.623229  657.8958       31.07689 42.78354      155.3  643.6318       40.73428 677.7596       48.06975 67.66757 2.157367 69.37090 2.484194 -1.703323      3.290205 0.12 
1 1 1 -4  7  28 o 17.72531 2.217256  44.90789       10.74093 19.23262      -22.2  73.85839       17.51995 27.47431       13.59560 22.68081 2.825928 13.63565 3.538509 9.045156       4.528456 0.02 
1 1 1 -4  7  29 o 41.05253 1.657107  237.1929       18.96741 9.411931      -70.7  246.7358       30.68226 231.2903       24.13063 41.63374 2.651513 40.43634 2.143583 1.197399       3.409615 0.02 
1 1 1 -4  7  30 o 38.54724 1.567943  209.4114       16.85105 21.90405      -133.8 208.0899       25.02972 210.5070       22.78946 38.21538 2.355717 38.50697 2.126540 -0.2915916     3.173574 0.05 
1 1 1 -4  7  31 o 20.90941 2.859016  64.16795       16.26505 6.115127      121.4  79.52340       17.83921 -11.50033      39.60057 23.33753 2.791252 12.07055 5.464974 11.26699       6.136532 0.01 
1 1 1 -4  7  32 f 37.61432 2.019902  202.6154       21.14942 9.927262      15.6   110.3245       43.55254 231.0947       24.19352 25.12257 6.234540 40.10448 2.167264 -14.98191      6.600494 0.03 
1 1 1 -4  7  33 o 16.51168 2.849975  41.24375       12.67248 24.25797      -2.1   43.28761       13.80404 30.28816       31.95936 16.83871 3.046288 14.28409 5.563393 2.554617       6.342808 0.03 
1 1 1 -4  7  34 o 12.40796 2.991827  24.06286       10.25004 9.184554      67.7   18.14026       13.52248 32.06151       15.71479 10.89304 3.710890 13.97999 3.884414 -3.086952      5.372093 0.01 
1 1 1 -4  7  35 o 32.80967 2.149311  158.4229       19.59359 13.85417      16.6   64.57256       23.49457 372.7773       35.50714 19.26408 4.454209 49.88008 2.556399 -30.61600      5.135675 0.04 
1 1 1 -4  7  36 o 11.33696 3.650183  21.22124       13.13449 23.37834      165.3  19.39754       20.03922 22.59477       17.39098 11.28023 4.401946 11.67373 4.191364 -0.3934984     6.078212 0.02 
1 1 1 -4  8  1  o 90.61230 1.545248  1147.150       39.11976 155.6805      78.4   1139.278       47.48365 1163.783       69.01899 90.29755 1.882164 91.21236 2.711355 -0.9148178     3.300604 0.52 
1 1 1 -4  8  2  o 222.1110 2.464663  6894.268       152.9461 44.42790      95.7   7340.964       324.9499 6767.147       173.3481 229.0505 5.077785 220.0406 2.819715 9.009872       5.808157 0.40 
1 1 1 -4  8  3  o 239.6952 2.350692  8028.810       157.4222 103.4413      -137.9 7780.043       241.6003 8212.350       207.5225 235.8936 3.665813 242.3899 3.064361 -6.496231      4.777918 0.72 
1 1 1 -4  8  4  o 133.3461 1.481103  2484.280       55.17932 30.55985      -137.4 2503.176       87.87730 2471.981       70.89875 133.8384 2.350094 133.0096 1.907853 0.8287811      3.027019 0.16 
1 1 1 -4  8  5  o 283.8564 2.736963  11260.70       217.0593 32.22423      -124.9 11485.80       285.7828 10953.81       333.6922 286.6362 3.568570 279.8752 4.267472 6.760925       5.562914 0.32 
1 1 1 -4  8  6  o 172.3810 2.821293  4152.749       135.8778 66.20771      -157.7 0.000000       0.000000 4152.749       135.8778 ?        ?        172.3810 2.821293 ?              ?        0.34 
1 1 1 -4  8  7  o 163.1165 2.202913  3717.629       100.3936 29.32299      90.5   3807.329       125.7142 3559.718       166.7997 165.0636 2.725978 159.5836 3.741072 5.479935       4.628885 0.11 
1 1 1 -4  8  8  o 261.4210 2.319512  9548.691       169.4135 123.3902      -2.6   9234.987       231.1408 9912.839       249.0320 257.0684 3.218230 266.3318 3.346734 -9.263458      4.643020 0.49 
1 1 1 -4  8  9  o 348.5907 3.305220  16980.81       321.9044 181.9865      -156.4 17036.84       416.7066 16897.88       506.9210 349.1261 4.272059 347.6514 5.218979 1.474731       6.744497 0.65 
1 1 1 -4  8  10 o 266.0016 5.781725  9894.260       429.6874 87.99036      9.1    9894.260       429.6874 0.000000       0.000000 266.0016 5.781725 ?        ?        ?              ?        0.28 
1 1 1 -4  8  11 o 235.4261 2.599792  7744.329       171.0031 84.22929      -65.5  8029.593       203.7261 7064.054       314.6047 239.7133 3.041892 224.7825 5.009470 14.93076       5.860708 0.25 
1 1 1 -4  8  12 o 324.3345 3.462463  14701.15       313.7539 145.2310      121.9  14852.45       365.6801 14278.98       610.8344 325.9754 4.015187 319.4467 6.844065 6.528625       7.934920 0.55 
1 1 1 -4  8  13 o 303.7724 3.761551  12898.19       319.2465 128.7169      -97.6  12898.19       319.2465 0.000000       0.000000 303.7724 3.761551 ?        ?        ?              ?        0.52 
1 1 1 -4  8  14 o 191.5862 3.090469  5130.025       165.4243 108.2513      90.0   5130.025       165.4243 0.000000       0.000000 191.5862 3.090469 ?        ?        ?              ?        0.33 
1 1 1 -4  8  15 o 474.5720 4.447119  31505.73       589.6465 11.18241      -40.5  30564.64       736.1511 33190.28       984.9052 467.2329 5.639267 486.5345 7.245528 -19.30151      9.181449 0.10 
1 1 1 -4  8  16 o 164.0717 1.965936  3761.984       90.11848 99.92917      -117.7 3747.758       103.1169 3807.982       185.4194 163.7512 2.253900 164.9696 4.022912 -1.218384      4.611278 0.34 
1 1 1 -4  8  17 o 167.5025 1.788074  3921.244       83.67921 80.02550      29.6   3814.860       105.3833 4102.779       137.6625 165.1906 2.283367 171.2731 2.876838 -6.082504      3.672868 0.31 
1 1 1 -4  8  18 o 150.1032 1.669380  3149.247       70.00935 76.95811      -110.1 3023.095       87.19426 3378.121       117.4462 147.0405 2.122463 155.3906 2.705226 -8.350098      3.438473 0.33 
1 1 1 -4  8  19 o 150.9231 1.681800  3184.196       70.91547 79.39481      54.9   3127.139       90.24764 3276.294       114.6579 149.5305 2.160207 153.0067 2.682147 -3.476212      3.443894 0.36 
1 1 1 -4  8  20 o 127.9958 1.938082  2291.071       69.30728 40.30406      5.2    2243.921       117.4596 2316.254       85.84380 126.4967 3.326407 128.6616 2.388081 -2.164917      4.094864 0.16 
1 1 1 -4  8  21 o 111.7105 1.445466  1744.474       45.11414 43.25917      151.2  1654.076       56.88649 1897.696       74.06087 108.7525 1.872230 116.4545 2.276260 -7.701973      2.947305 0.16 
1 1 1 -4  8  22 o 102.9265 1.413281  1481.012       40.64122 26.06869      113.1  1411.552       51.67497 1593.646       65.80312 100.4579 1.841134 106.7116 2.207110 -6.253723      2.874215 0.08 
1 1 1 -4  8  23 o 17.59471 2.238734  44.03544       10.75627 96.96937      -20.6  40.36489       17.09761 46.43973       13.83769 16.62058 3.769039 17.98321 2.848981 -1.362625      4.724654 0.05 
1 1 1 -4  8  24 o 83.70945 2.042625  981.0661       47.77205 88.36607      132.6  907.4990       72.98337 1036.214       63.18976 80.30660 3.259608 85.92656 2.635252 -5.619957      4.191610 0.23 
1 1 1 -4  8  25 o 10.16271 3.960504  8.949291       16.20398 18.60756      -151.5 7.154635       17.45831 20.10935       43.53564 10.15441 4.062381 16.12786 6.427431 -5.973445      7.603604 0.01 
1 1 1 -4  8  26 o 23.72617 1.950528  79.42500       12.81569 46.30349      -30.5  82.09508       20.24186 77.63863       16.55674 23.94878 3.097710 23.36831 2.578762 0.5804615      4.030610 0.04 
1 1 1 -4  8  27 o 21.36302 2.023404  64.64196       11.93297 27.27246      74.6   57.41541       18.64618 69.65467       15.52961 19.84501 3.490379 22.09567 2.563102 -2.250664      4.330386 0.03 
1 1 1 -4  8  28 o 48.24008 1.725771  327.1817       23.22211 23.66789      95.8   327.7079       34.66117 326.7531       31.28045 48.08713 2.589455 48.08078 2.335564 0.6355286E-02  3.487139 0.06 
1 1 1 -4  8  29 o 23.78510 1.795042  80.06341       11.84059 27.43659      -160.3 72.00802       18.45505 85.69925       15.43658 22.27284 3.045385 24.51894 2.279510 -2.246101      3.804015 0.04 
1 1 1 -4  8  30 o 62.41420 1.409541  547.6705       24.57944 24.91644      -65.4  555.2241       33.71146 539.0977       35.91417 62.64111 1.928523 61.65628 2.087876 0.9848289      2.842257 0.10 
1 1 1 -4  8  31 o 32.50524 2.134405  151.2088       19.27665 14.99942      7.8    151.2088       19.27665 0.000000       0.000000 32.50524 2.134405 ?        ?        ?              ?        0.03 
1 1 1 -4  8  32 o 7.670710 3.214881  2.511833       11.59420 12.97907      -31.0  -0.6517570     12.31052 27.34719       34.49224 7.382782 3.207750 14.43118 5.730898 -7.048401      6.567561 0.01 
1 1 1 -4  8  33 o 22.01551 2.290063  71.07173       13.88036 2.365335      60.1   42.90205       23.90950 85.39179       17.04716 15.88206 4.900298 24.00400 2.582470 -8.121941      5.539139 0.00 
1 1 1 -4  8  34 o 5.811735 2.677080  -6.272103      10.05118 3.947169      12.8   -1.441919      14.42492 -10.83040      14.01306 7.694751 3.403519 6.564356 3.070171 1.130395       4.583655 0.00 
1 1 1 -4  8  35 o 9.190572 3.251937  12.34755       10.43185 29.04391      -155.1 9.583887       13.76131 16.08126       15.99514 9.094591 3.617189 10.52248 3.976512 -1.427894      5.375565 0.02 
1 1 1 -4  8  36 o 14.64516 3.738454  36.43740       15.34672 13.77674      78.6   4.106954       20.75763 75.41484       22.79180 9.384632 4.119443 20.99646 4.031805 -11.61183      5.764136 0.02 
1 1 1 -4  9  1  o 221.1985 2.463192  6837.401       152.2268 79.16756      -115.2 6329.833       199.7478 7540.603       235.1120 212.7992 3.359706 232.2495 3.623341 -19.45029      4.941278 0.52 
1 1 1 -4  9  2  o 325.8729 3.105093  14842.62       282.7051 70.09164      93.5   14405.10       433.4182 15166.60       372.9679 320.9114 4.834051 329.3480 4.053271 -8.436523      6.308491 0.62 
1 1 1 -4  9  3  o 243.5784 3.079286  8292.452       209.5558 59.08124      100.5  8759.886       383.2674 8093.126       250.2790 250.2091 5.482617 240.6044 3.723145 9.604691       6.627285 0.44 
1 1 1 -4  9  5  o 143.4990 1.742047  2876.994       69.84245 56.76825      -2.5   2991.396       101.8071 2775.284       95.99341 146.3137 2.490475 140.9303 2.437959 5.383408       3.485127 0.22 
1 1 1 -4  9  6  o 241.5392 3.741888  8154.517       252.5162 124.7017      172.8  0.000000       0.000000 8154.517       252.5162 ?        ?        241.5392 3.741888 ?              ?        0.53 
1 1 1 -4  9  7  o 205.5627 2.063347  5903.824       118.5025 68.53028      173.5  5760.036       182.7974 6008.056       155.6358 203.0226 3.222662 207.3588 2.686434 -4.336212      4.195531 0.24 
1 1 1 -4  9  8  f 225.5312 2.892363  7107.329       182.2511 95.48040      -6.0   7491.832       330.8209 6939.784       218.3779 231.4877 5.115101 222.8435 3.507502 8.644180       6.202163 0.29 
1 1 1 -4  9  9  o 653.4454 6.069828  59714.57       1108.145 254.9330      -169.2 58972.65       1409.938 60913.43       1792.285 649.1434 7.774069 659.4001 9.728530 -10.25671      12.45313 0.87 
1 1 1 -4  9  10 o 321.7169 3.957745  14465.83       355.7399 67.81779      -66.6  14465.83       355.7399 0.000000       0.000000 321.7169 3.957745 ?        ?        ?              ?        0.28 
1 1 1 -4  9  11 o 142.3498 1.748163  2831.002       69.52638 300.9034      13.6   2824.724       79.59617 2851.212       142.8105 142.1895 2.003613 142.7880 3.582619 -0.5985107     4.104829 0.50 
1 1 1 -4  9  12 o 212.8852 2.389185  6332.399       142.1039 86.08569      46.9   6531.340       168.1909 5836.104       265.6498 216.1948 2.784495 204.3093 4.653831 11.88550       5.423243 0.26 
1 1 1 -4  9  13 o 199.5451 2.019651  5563.462       112.5974 139.6846      -45.7  5702.750       148.4658 5374.876       172.7530 202.0143 2.630471 196.1073 3.152979 5.906998       4.106173 0.42 
1 1 1 -4  9  14 o 111.2347 1.757379  1728.789       54.61556 119.7482      -173.3 1660.010       63.89019 1915.449       105.2525 108.9952 2.098051 117.0159 3.222482 -8.020714      3.845284 0.23 
1 1 1 -4  9  15 o 200.8138 3.250315  5638.472       182.3601 38.50888      -18.0  5585.931       253.5402 5694.785       262.4847 199.7899 4.542161 201.7180 4.657454 -1.928116      6.505621 0.16 
1 1 1 -4  9  16 o 40.46097 1.147482  228.9134       12.95848 63.63385      -47.8  237.7431       17.05549 216.8558       19.93071 41.22165 1.483327 39.35016 1.817776 1.871483       2.346182 0.06 
1 1 1 -4  9  17 o 299.7798 3.734239  12583.93       312.7629 54.63650      84.3   12583.93       312.7629 0.000000       0.000000 299.7798 3.734239 ?        ?        ?              ?        0.39 
1 1 1 -4  9  18 o 56.16005 1.791072  441.3619       28.06698 22.69379      -41.0  0.000000       0.000000 441.3619       28.06698 ?        ?        56.16005 1.791072 ?              ?        0.04 
1 1 1 -4  9  19 o 116.0332 1.832681  1882.487       59.41280 64.55388      -48.9  1743.192       97.23843 1965.467       75.05125 111.5200 3.123938 118.5352 2.266209 -7.015152      3.859364 0.24 
1 1 1 -4  9  20 o 154.6651 1.897927  3345.354       82.01299 41.89258      70.1   3328.521       95.25865 3393.573       161.2243 154.2454 2.210454 155.5354 3.710142 -1.289993      4.318711 0.21 
1 1 1 -4  9  21 o 155.7473 1.948546  3393.042       84.78951 87.44280      108.7  3344.983       119.4009 3441.931       120.4266 154.5381 2.765421 156.7639 2.749574 -2.225845      3.899707 0.40 
1 1 1 -4  9  22 o 98.95761 1.394884  1369.036       38.56544 49.89040      -33.3  1320.973       49.48872 1443.354       61.53936 97.17850 1.822742 101.5525 2.168960 -4.374001      2.833156 0.15 
1 1 1 -4  9  23 o 41.92160 1.404878  246.0060       16.43135 67.93914      119.2  230.3838       22.77586 262.9622       23.72827 40.52147 2.018123 43.30288 1.966407 -2.781406      2.817725 0.09 
1 1 1 -4  9  24 o 64.88985 1.647848  589.5169       29.85062 35.90242      -83.0  569.3271       33.20721 674.5131       68.13448 63.74814 1.866474 69.14809 3.538526 -5.399956      4.000611 0.07 
1 1 1 -4  9  25 o 34.62465 1.874527  168.3850       18.06614 16.04157      -130.3 136.5073       35.89661 179.1984       20.90694 30.77375 4.291633 35.69787 2.105574 -4.924118      4.780330 0.02 
1 1 1 -4  9  26 o 18.51013 2.161242  48.72252       10.96687 16.39989      99.4   35.17340       17.87038 56.90816       13.89007 15.46740 4.077993 19.96270 2.548463 -4.495300      4.808814 0.01 
1 1 1 -4  9  27 o 69.94447 1.616101  685.9192       31.58150 20.55887      145.4  666.4923       51.81514 697.4020       39.83622 68.67003 2.706012 70.42547 2.026700 -1.755440      3.380831 0.07 
1 1 1 -4  9  28 o 71.35407 1.411379  713.9357       28.13671 16.90747      -161.6 684.7335       37.97412 749.4832       41.89714 69.73323 1.951031 72.92580 2.058387 -3.192574      2.836103 0.07 
1 1 1 -4  9  29 o 16.21345 2.180889  37.80556       9.628851 1.372012      6.0    46.21789       15.55525 32.57982       12.26006 17.69111 3.267441 14.83823 3.059031 2.852880       4.475918 0.00 
1 1 1 -4  9  30 o 46.64985 1.418122  306.4307       18.46164 9.568007      176.1  308.2195       25.89630 304.5820       26.32641 46.60686 1.993339 46.31374 2.039565 0.2931252      2.851881 0.03 
1 1 1 -4  9  31 o 11.53499 3.554943  19.91400       12.58754 22.12106      29.1   23.21051       13.41620 -4.325516      36.38011 12.35392 3.640564 11.95181 5.338541 0.4021130      6.461712 0.02 
1 1 1 -4  9  32 o 30.39578 1.547734  131.3317       13.10052 24.22364      -149.4 106.2153       17.40973 164.1178       19.89110 27.02753 2.328222 33.74081 2.120776 -6.713280      3.149335 0.06 
1 1 1 -4  9  33 o 18.62609 2.038270  50.63714       10.43405 9.172703      -34.6  51.62773       14.49507 49.57188       15.03151 18.41846 2.913616 17.94151 3.111432 0.4769478      4.262647 0.01 
1 1 1 -4  9  34 o 10.41319 3.557204  16.59748       12.42711 23.24805      88.8   20.06494       21.20834 14.78448       15.33560 11.73279 4.542483 10.31157 3.894365 1.421220       5.983330 0.02 
1 1 1 -4  9  35 o 7.171166 3.158422  -0.5681053     12.29685 27.60452      -119.4 -32.95351      19.26772 21.68808       15.97280 6.330646 3.113730 11.52557 4.028330 -5.194928      5.091440 0.01 
1 1 1 -4  9  36 o 15.85898 3.204176  40.75597       13.70802 25.38878      44.1   10.18407       20.62578 64.94310       18.34599 10.03117 4.250494 19.94695 3.414667 -9.915783      5.452215 0.04 
1 1 1 -4  10 1  o 541.0794 5.042767  40942.45       762.3260 157.8522      105.5  43051.70       1270.504 39755.89       952.9239 554.3475 8.203199 533.0049 6.399060 21.34253       10.40387 0.88 
1 1 1 -4  10 3  o 385.8051 3.322138  20802.51       358.0935 181.7817      13.4   21065.13       513.7202 20554.30       499.4238 388.1409 4.737251 383.4114 4.662226 4.729492       6.646646 0.82 
1 1 1 -4  10 4  o 158.9561 1.689168  3530.073       75.01723 91.84405      88.7   3726.661       124.5373 3418.120       93.98078 163.3077 2.729493 156.4099 2.150622 6.897797       3.474954 0.28 
1 1 1 -4  10 5  o 661.7960 6.860857  61285.50       1268.567 103.7247      -141.6 61645.76       2553.728 61167.48       1461.663 662.0485 13.80619 660.9752 7.915004 1.073303       15.91409 0.76 
1 1 1 -4  10 6  o 290.4347 2.794720  11786.59       226.7763 68.81969      33.6   11949.17       363.1143 11682.62       290.3667 292.3743 4.445221 289.1270 3.594574 3.247314       5.716726 0.30 
1 1 1 -4  10 7  o 63.02490 1.328700  554.9177       23.39645 38.00100      -153.0 522.1174       39.83741 572.1880       28.90697 61.08570 2.338533 63.97683 1.618520 -2.891121      2.844001 0.03 
1 1 1 -4  10 8  o 261.0165 2.540353  9519.228       185.2563 248.9127      -81.6  9761.598       299.7606 9369.450       235.6449 264.2785 4.059774 258.9387 3.257244 5.339783       5.204941 0.64 
1 1 1 -4  10 9  o 319.7111 2.788478  14282.46       249.0782 35.74491      129.9  14112.94       347.4736 14461.64       357.2286 317.7701 3.913795 321.6693 3.974896 -3.899261      5.578314 0.15 
1 1 1 -4  10 10 o 141.8990 1.992945  2813.188       79.01063 90.65250      115.8  2813.188       79.01063 0.000000       0.000000 141.8990 1.992945 ?        ?        ?              ?        0.17 
1 1 1 -4  10 11 o 129.5472 1.691491  2344.682       61.22213 90.77157      -32.1  2946.890       81.18475 1550.693       93.21989 145.2307 2.000807 105.2913 3.172496 39.93941       3.750728 0.17 
1 1 1 -4  10 12 o 465.6246 4.877604  30318.61       634.5316 216.4492      128.1  30772.38       743.6836 29104.13       1216.654 469.0088 5.675399 455.5237 9.559721 13.48508       11.11748 0.83 
1 1 1 -4  10 13 o 243.2308 2.679591  8267.780       182.0949 111.7865      -94.9  8482.052       214.7263 7719.088       343.6115 246.3452 3.119826 234.8909 5.235892 11.45432       6.094906 0.42 
1 1 1 -4  10 14 o 142.9844 2.025802  2856.885       80.92756 82.90951      -138.6 2856.885       80.92756 0.000000       0.000000 142.9844 2.025802 ?        ?        ?              ?        0.23 
1 1 1 -4  10 15 o 124.0515 1.854385  2150.509       64.27063 96.51251      -45.7  2150.509       64.27063 0.000000       0.000000 124.0515 1.854385 ?        ?        ?              ?        0.27 
1 1 1 -4  10 16 o 92.81051 2.052080  1204.046       53.21111 42.78251      136.2  1196.058       72.39012 1213.436       78.48225 92.43487 2.806312 93.08935 3.021596 -0.6544800     4.123764 0.10 
1 1 1 -4  10 17 o 92.62939 1.262593  1198.999       32.67556 65.63624      -176.0 1146.513       40.96530 1290.796       54.17626 90.56987 1.618906 96.08576 2.018084 -5.515892      2.587183 0.19 
1 1 1 -4  10 18 o 187.2201 2.185676  4902.398       114.3271 109.5045      118.2  4559.098       151.5248 5356.146       174.2026 180.4493 3.005507 195.5601 3.188333 -15.11076      4.381614 0.56 
1 1 1 -4  10 19 o 113.4385 1.413637  1798.656       44.80322 49.61423      -157.1 1731.314       56.50090 1912.727       73.53617 111.2740 1.817401 116.9294 2.250953 -5.655373      2.893049 0.18 
1 1 1 -4  10 20 o 56.44875 1.208161  445.3425       19.05417 43.77018      -25.3  419.5289       24.82163 482.3780       29.73142 54.75392 1.624369 58.70375 1.814934 -3.949833      2.435685 0.09 
1 1 1 -4  10 21 o 139.6212 1.785652  2726.419       69.65607 18.99978      -42.1  2627.717       79.10790 3067.010       146.9508 137.0434 2.066098 147.8286 3.557973 -10.78517      4.114357 0.09 
1 1 1 -4  10 22 o 118.5160 1.494655  1964.035       49.49131 26.55351      -114.0 1878.504       62.28799 2110.496       81.50869 115.8704 1.924071 122.7661 2.376373 -6.895752      3.057646 0.10 
1 1 1 -4  10 23 o 81.31112 1.355380  924.4614       30.79086 61.59410      -131.4 867.2786       39.63936 1011.454       48.89157 78.72785 1.802135 84.99868 2.058785 -6.270828      2.736108 0.16 
1 1 1 -4  10 24 f 42.21779 1.459780  249.6081       17.19253 56.38009      95.5   236.6550       24.34098 262.5038       24.28694 41.04713 2.129768 43.24812 2.015538 -2.200981      2.932286 0.08 
1 1 1 -4  10 25 o 12.19406 2.769987  21.72571       9.221469 83.00059      77.8   19.79755       16.06234 22.67367       11.26243 12.15026 4.044043 12.45658 3.214562 -0.3063231     5.166013 0.04 
1 1 1 -4  10 26 o 24.63299 1.867431  85.57107       12.75630 61.63837      -125.7 81.06761       22.40594 87.73084       15.51651 23.68962 3.489707 24.89072 2.255704 -1.201097      4.155269 0.06 
1 1 1 -4  10 27 o 64.36876 1.386299  580.5502       24.93119 22.73084      -62.6  573.7778       34.28847 588.1467       36.31476 63.87496 1.923542 64.65013 2.012948 -0.7751732     2.784237 0.07 
1 1 1 -4  10 28 o 84.32051 1.418257  997.4084       33.41173 26.91145      85.5   984.7187       44.52973 1013.756       50.54187 83.64125 1.905543 84.75743 2.136037 -1.116180      2.862473 0.13 
1 1 1 -4  10 29 o 27.19836 1.638528  104.4824       12.39335 33.14621      -81.0  88.83958       18.58057 117.0197       16.63420 24.82296 2.723824 28.69516 2.089141 -3.872200      3.432743 0.05 
1 1 1 -4  10 30 o 39.35056 2.010584  220.2445       22.03139 23.25990      96.8   220.2445       22.03139 0.000000       0.000000 39.35056 2.010584 ?        ?        ?              ?        0.06 
1 1 1 -4  10 31 o 29.36050 1.565503  122.3292       12.79544 13.77887      -142.2 94.65300       17.64679 153.0109       18.58025 25.49449 2.509986 32.67297 2.045676 -7.178482      3.238027 0.03 
1 1 1 -4  10 32 o 22.02975 1.801646  69.72507       10.99216 12.36308      176.6  58.99163       15.12651 81.73517       16.00085 19.86097 2.803923 23.59312 2.463698 -3.732147      3.732531 0.02 
1 1 1 -4  10 33 o 18.93402 2.377842  53.25080       12.30201 11.37072      26.5   33.07635       19.59179 66.38288       15.80666 14.04594 4.451202 20.96229 2.766383 -6.916352      5.240809 0.02 
1 1 1 -4  10 34 o 20.83499 2.079848  63.95625       11.94537 18.63182      -116.9 47.46991       15.81888 85.83049       18.22133 17.18429 3.415184 23.69357 2.807039 -6.509279      4.420741 0.03 
1 1 1 -4  10 35 o 7.817039 3.307186  3.755599       12.45462 7.811161      94.0   13.57147       19.92537 -2.538717      15.95572 10.44248 4.280303 7.788057 3.502629 2.654419       5.530768 0.00 
1 1 1 -4  11 1  o 341.2036 4.180897  16272.67       398.5602 49.76509      68.3   16364.39       694.5228 16227.64       486.6709 341.9641 7.269343 340.6824 5.112989 1.281738       8.887407 0.27 
1 1 1 -4  11 2  o 167.3301 1.964396  3911.874       91.83624 53.37754      137.6  4318.839       141.6830 3617.008       120.6013 175.8057 2.884522 160.8912 2.682928 14.91451       3.939362 0.15 
1 1 1 -4  11 3  o 208.5650 3.307235  6078.812       192.7157 271.2299      -106.8 0.000000       0.000000 6078.812       192.7157 ?        ?        208.5650 3.307235 ?              ?        0.67 
1 1 1 -4  11 4  o 143.6582 2.476800  2883.539       99.41045 134.1590      171.5  0.000000       0.000000 2883.539       99.41045 ?        ?        143.6582 2.476800 ?              ?        0.29 
1 1 1 -4  11 5  o 559.6723 5.214952  43793.63       815.4456 95.31081      77.0   45923.50       1354.754 42583.56       1021.144 572.7297 8.466422 551.7448 6.624268 20.98492       10.74994 0.59 
1 1 1 -4  11 6  o 498.1613 6.004771  34705.23       835.7517 132.9602      48.9   0.000000       0.000000 34705.23       835.7517 ?        ?        498.1613 6.004771 ?              ?        0.65 
1 1 1 -4  11 7  o 338.3582 3.224535  15998.28       304.8278 174.4527      -79.0  17188.51       517.2503 15364.96       377.3102 350.6245 5.280167 331.5616 4.073085 19.06290       6.668596 0.60 
1 1 1 -4  11 8  o 191.7664 1.959691  5137.832       104.9956 75.83208      -32.4  5503.860       176.0208 4935.664       130.8166 198.4598 3.174540 187.9485 2.491227 10.51131       4.035334 0.20 
1 1 1 -4  11 9  o 145.0850 1.576300  2940.786       63.89578 161.8850      93.1   3076.173       85.19032 2766.680       96.60726 148.3826 2.054927 140.7160 2.457285 7.666626       3.203275 0.31 
1 1 1 -4  11 10 o 278.8451 2.701431  10864.95       210.4591 84.91483      -112.4 10794.78       269.0302 10975.63       337.8605 277.9182 3.464761 280.2011 4.315753 -2.282928      5.534465 0.33 
1 1 1 -4  11 11 o 346.6716 4.251237  16801.96       411.7603 8.758023      175.0  16801.96       411.7603 0.000000       0.000000 346.6716 4.251237 ?        ?        ?              ?        0.05 
1 1 1 -4  11 12 o 135.6296 1.977033  2570.272       74.91682 45.00232      155.4  2698.942       93.77232 2343.227       124.5636 138.9760 2.415038 129.4278 3.447783 9.548233       4.209468 0.10 
1 1 1 -4  11 13 o 445.5340 4.676107  27771.64       582.0713 227.4508      -147.4 27891.04       674.5598 27423.58       1151.725 446.3763 5.408893 441.7353 9.332027 4.641022       10.78623 0.86 
1 1 1 -4  11 14 o 43.23304 1.249778  261.3604       15.08007 155.2798      19.5   270.5724       16.59514 217.7081       36.12503 43.98539 1.352003 39.31715 3.319620 4.668247       3.584382 0.15 
1 1 1 -4  11 15 o 22.65472 1.520845  72.04109       9.570419 48.36551      -175.6 68.12465       10.13136 104.4999       29.16672 22.01685 1.659241 27.03564 3.980358 -5.018789      4.312346 0.03 
1 1 1 -4  11 16 o 66.79350 2.544371  624.8604       47.39480 107.4516      -102.9 624.8604       47.39480 0.000000       0.000000 66.79350 2.544371 ?        ?        ?              ?        0.19 
1 1 1 -4  11 17 o 163.1577 2.277993  3723.282       103.8414 96.96161      82.6   3689.596       124.9656 3798.433       186.6538 162.3721 2.754660 164.5778 4.059336 -2.205643      4.905748 0.46 
1 1 1 -4  11 18 o 114.7773 1.561248  1841.531       50.06551 46.64298      -169.1 1826.355       70.00591 1857.420       71.62863 114.2668 2.192825 115.2323 2.224855 -0.9654922     3.123853 0.18 
1 1 1 -4  11 19 o 139.9720 1.586934  2739.060       62.05989 17.14748      44.6   2630.240       77.26778 2936.859       104.1732 137.1306 2.016756 144.8460 2.574180 -7.715408      3.270124 0.08 
1 1 1 -4  11 20 o 110.8459 1.400234  1717.578       43.36419 37.90874      -36.2  1654.682       54.45445 1826.602       71.69400 108.7738 1.791835 114.2486 2.246059 -5.474747      2.873231 0.14 
1 1 1 -4  11 21 o 114.6924 1.436767  1839.105       46.03963 38.87617      -28.7  1773.408       57.72144 1953.990       76.33026 112.5962 1.834859 118.1435 2.312469 -5.547356      2.951986 0.14 
1 1 1 -4  11 22 o 55.46237 1.359538  430.0804       21.06690 59.46413      154.9  389.5166       25.45362 518.2980       37.53683 52.73989 1.729766 60.80251 2.213352 -8.062614      2.809096 0.11 
1 1 1 -4  11 23 o 108.8197 1.453606  1656.201       44.19420 19.14342      -20.6  1572.786       55.61067 1799.186       72.80843 106.0018 1.877733 113.3187 2.299690 -7.316849      2.968915 0.07 
1 1 1 -4  11 24 f 55.59250 1.360742  432.2713       21.13503 50.36243      26.8   420.5591       28.67955 446.1919       31.26664 54.77141 1.876937 56.40594 1.987122 -1.634529      2.733413 0.10 
1 1 1 -4  11 25 o 51.06030 1.605018  365.4028       22.86832 38.13362      66.8   345.4684       37.59123 377.1144       28.81320 49.49131 2.729175 51.82735 1.993574 -2.336048      3.379753 0.07 
1 1 1 -4  11 26 o 70.59168 1.373062  697.7783       27.08037 55.00185      -129.8 673.5888       36.43566 727.6317       40.47725 69.25959 1.884689 71.95993 2.015289 -2.700340      2.759247 0.18 
1 1 1 -4  11 27 o 32.33254 1.544139  146.9749       13.90849 27.70166      95.9   135.0386       20.98197 156.3310       18.57618 30.83455 2.455832 33.27649 2.007393 -2.441940      3.171867 0.05 
1 1 1 -4  11 28 f 62.06770 1.385921  540.5590       24.03339 34.03220      22.3   489.2497       32.26305 604.5271       36.02375 58.88530 1.963793 65.46008 1.971955 -6.574780      2.783000 0.12 
1 1 1 -4  11 29 f 20.15468 2.827049  59.20974       15.48205 33.08133      172.7  65.11205       16.34039 7.415443       48.40525 21.14913 2.836889 14.85981 6.408531 6.289328       7.008367 0.04 
1 1 1 -4  11 30 o 34.01493 2.132222  165.4444       20.16149 9.879509      87.3   165.4444       20.16149 0.000000       0.000000 34.01493 2.132222 ?        ?        ?              ?        0.02 
1 1 1 -4  11 31 o 40.06491 1.526185  227.5645       17.05247 25.63352      -87.0  169.5133       20.91707 342.6038       29.44544 34.29740 2.194386 48.82388 2.163990 -14.52647      3.081912 0.08 
1 1 1 -4  11 32 o 23.06808 1.951876  76.94696       12.46186 34.83905      85.2   52.19265       19.60700 93.72427       16.14161 17.99855 4.002578 25.31082 2.307964 -7.312267      4.620317 0.07 
1 1 1 -4  11 33 o 21.56324 2.676949  70.11658       15.78125 31.01893      -98.2  70.11658       15.78125 0.000000       0.000000 21.56324 2.676949 ?        ?        ?              ?        0.05 
1 1 1 -4  11 34 o 11.77801 4.486803  21.64766       20.46247 4.533776      3.2    15.20710       30.48800 26.92705       27.60317 11.81933 5.091547 12.88245 5.123210 -1.063119      7.222959 0.00 
1 1 1 -4  11 35 o 8.768888 3.737597  5.535376       16.11081 11.18201      98.8   1.382285       19.30575 15.06196       29.23948 8.837283 3.921677 11.44120 4.957520 -2.603921      6.321119 0.01 
1 1 1 -4  12 1  o 942.7559 11.25893  124624.3       2965.563 280.3642      -1.5   126671.8       3695.973 120923.5       4968.957 949.5283 13.93189 925.3543 19.21969 24.17401       23.73803 0.93 
1 1 1 -4  12 2  o 420.0595 5.096388  24668.26       598.1143 83.26775      -42.9  25418.37       1069.076 24326.50       721.6179 426.0515 8.981229 417.0627 6.192915 8.988831       10.90938 0.42 
1 1 1 -4  12 3  o 281.3577 2.726434  11061.03       214.3210 268.3926      -122.5 11917.28       364.8181 10609.77       264.8412 291.9898 4.471959 275.5405 3.440244 16.44934       5.642136 0.70 
1 1 1 -4  12 4  o 190.0200 2.166068  5044.768       114.9959 194.0723      -85.7  5232.633       236.7519 4986.759       131.5572 193.4834 4.379646 188.9200 2.492447 4.563370       5.039206 0.44 
1 1 1 -4  12 5  o 272.8255 3.411904  10401.76       260.0714 184.8876      12.5   0.000000       0.000000 10401.76       260.0714 ?        ?        272.8255 3.411904 ?              ?        0.55 
1 1 1 -4  12 6  o 409.7271 3.858627  23462.63       441.7112 240.2576      -168.9 24761.32       738.0386 22737.83       551.3617 420.7491 6.278342 403.2905 4.893366 17.45862       7.960063 0.79 
1 1 1 -4  12 7  o 222.7731 2.868210  6934.685       178.5191 136.4254      154.7  6483.500       288.1653 7215.686       227.4143 215.3509 4.789433 227.2242 3.582222 -11.87331      5.980885 0.39 
1 1 1 -4  12 8  o 214.0391 3.382223  6402.444       202.2582 148.5974      101.4  0.000000       0.000000 6402.444       202.2582 ?        ?        214.0391 3.382223 ?              ?        0.43 
1 1 1 -4  12 9  o 317.0170 2.775340  14043.57       245.8157 213.1080      138.6  14399.99       356.1832 13719.42       339.6759 320.9638 3.971974 313.2918 3.880654 7.672028       5.553022 0.70 
1 1 1 -4  12 10 o 220.4281 2.215816  6789.052       136.4619 139.7166      -41.0  7196.049       184.6215 6298.921       202.6018 226.9211 2.912035 212.2904 3.415877 14.63078       4.488670 0.46 
1 1 1 -4  12 11 o 228.9695 2.545871  7326.282       162.8639 24.08368      -150.8 7587.018       193.6191 6695.479       301.1582 232.9939 2.974355 218.7884 4.926739 14.20546       5.754959 0.10 
1 1 1 -4  12 12 o 382.0707 4.664934  20422.27       497.9665 69.94157      134.2  20422.27       497.9665 0.000000       0.000000 382.0707 4.664934 ?        ?        ?              ?        0.45 
1 1 1 -4  12 13 o 245.3860 2.701913  8417.199       185.2387 27.89032      151.9  8397.109       212.3836 8481.066       378.6811 245.0672 3.101880 246.0584 5.508389 -0.9912567     6.321709 0.15 
1 1 1 -4  12 14 o 93.72494 1.399831  1227.422       36.65570 44.32954      157.9  1231.108       41.45039 1214.200       78.51401 93.86247 1.580614 93.12954 3.021510 0.7329330      3.409965 0.10 
1 1 1 -4  12 15 o 106.8858 2.185745  1597.212       65.27248 27.35150      -2.7   1545.536       87.73624 1661.265       97.68094 105.0640 2.991968 108.9110 3.213679 -3.847038      4.390855 0.08 
1 1 1 -4  12 16 o 31.03670 1.339950  134.8685       11.59179 28.03928      -9.5   127.8860       12.38455 184.2307       32.92834 30.21372 1.471544 36.12305 3.299057 -5.909327      3.612370 0.03 
1 1 1 -4  12 17 o 52.51015 1.800538  385.9626       26.37627 36.63184      -170.7 385.9626       26.37627 0.000000       0.000000 52.51015 1.800538 ?        ?        ?              ?        0.07 
1 1 1 -4  12 18 o 174.6039 1.841438  4263.070       89.83014 112.6579      -6.1   4034.284       110.0359 4720.221       155.5425 169.8044 2.319395 183.5706 3.032740 -13.76620      3.817997 0.56 
1 1 1 -4  12 19 o 58.31395 1.272369  475.2903       20.72986 41.27931      -88.1  485.4246       29.34272 465.1921       29.29026 58.89008 1.785456 57.64628 1.820900 1.243801       2.550202 0.09 
1 1 1 -4  12 20 o 130.8219 1.722983  2393.458       62.97560 26.09350      112.3  2348.593       70.58347 2568.573       139.4463 129.5697 1.949794 135.2027 3.695031 -5.632996      4.177912 0.12 
1 1 1 -4  12 21 o 17.81075 1.758533  44.80430       8.636654 34.74664      -74.1  31.85596       13.08404 54.80260       11.49736 14.78096 3.256377 19.67360 2.125419 -4.892645      3.888623 0.02 
1 1 1 -4  12 22 o 30.64423 1.434399  131.6076       12.24680 85.71787      46.1   119.8727       17.12785 143.8831       17.51792 29.18411 2.114961 32.00153 1.968831 -2.817423      2.889525 0.09 
1 1 1 -4  12 23 o 80.38926 1.409096  903.8807       31.64824 31.10990      158.9  861.4028       37.27976 1013.488       59.88418 78.45555 1.700743 84.97147 2.525285 -6.515915      3.044600 0.08 
1 1 1 -4  12 24 o 51.35128 1.586589  369.4363       22.73554 8.125847      -33.7  364.1836       38.20953 372.3154       28.28827 50.84525 2.699414 51.51112 1.969224 -0.6658707     3.341359 0.02 
1 1 1 -4  12 25 o 130.0598 1.592357  2369.207       57.86211 69.72512      -61.3  2334.595       74.27109 2422.655       92.29269 128.9926 2.060839 131.2621 2.516617 -2.269501      3.252755 0.35 
1 1 1 -4  12 26 o 27.41735 1.604290  105.7658       12.23537 57.59535      147.1  87.18452       18.20748 121.0659       16.52192 24.71127 2.680064 29.28047 2.032241 -4.569202      3.363442 0.08 
1 1 1 -4  12 27 o 67.07343 1.350056  630.7353       25.29956 24.60016      -5.8   597.9866       33.49776 674.2207       38.60030 65.18274 1.841228 69.17054 1.999469 -3.987801      2.718087 0.09 
1 1 1 -4  12 28 o 16.27479 3.217396  39.23746       14.11085 10.22495      30.5   39.14841       14.90331 40.00863       43.85714 16.21333 3.398864 17.51582 6.592204 -1.302488      7.416834 0.01 
1 1 1 -4  12 29 o 24.25873 1.944026  83.83358       13.06572 23.34797      168.1  93.41171       31.15347 81.78925       14.39269 24.56887 4.709824 23.89989 2.179389 0.6689835      5.189622 0.04 
1 1 1 -4  12 30 o 33.78991 1.466528  161.4845       13.81188 28.33760      -39.9  138.1888       18.72739 189.2692       20.45227 31.02092 2.174560 36.39132 2.019479 -5.370396      2.967660 0.07 
1 1 1 -4  12 31 o 22.23590 3.337004  75.20477       20.09190 15.26680      -151.9 75.20477       20.09190 0.000000       0.000000 22.23590 3.337004 ?        ?        ?              ?        0.03 
1 1 1 -4  12 32 o 5.402817 2.437919  -3.365373      7.802959 16.44771      101.4  3.840139       11.72142 -9.099816      10.45667 7.832180 3.253616 5.653021 2.646587 2.179159       4.194096 0.01 
1 1 1 -4  12 33 f 9.483361 3.357024  13.04444       11.11798 14.80998      -87.0  6.700710       18.34733 16.72562       13.97635 9.509830 4.018236 10.55298 3.761039 -1.043151      5.503784 0.01 
1 1 1 -4  12 34 f 12.86940 3.452423  27.30191       12.66941 25.83562      125.8  0.5205877E-02  18.93015 49.44894       17.05127 8.701772 3.871174 17.28745 3.645305 -8.585677      5.317353 0.03 
1 1 1 -4  12 35 o 26.46046 2.871210  109.3757       20.88644 11.34045      -44.2  75.28117       34.34572 129.3835       26.31056 18.55703 5.895084 28.21835 3.406063 -9.661327      6.808325 0.03 
1 1 1 -4  13 1  o 358.5389 4.394432  17968.61       440.1998 182.9179      -93.7  17410.92       737.5438 18277.20       548.6340 352.7297 7.484020 361.5472 5.431338 -8.817535      9.247161 0.66 
1 1 1 -4  13 2  o 74.43574 1.522336  774.0615       31.65940 73.48273      -116.7 813.1313       39.70231 705.8325       52.46616 76.28976 1.862682 71.02496 2.648616 5.264801       3.238016 0.07 
1 1 1 -4  13 3  f 355.4612 3.783906  17658.93       375.7885 96.61322      118.5  20815.95       884.1700 16962.91       415.1511 385.6024 8.207015 348.3640 4.265423 37.23840       9.249267 0.43 
1 1 1 -4  13 4  o 238.3677 3.712345  7940.949       247.2330 95.69106      122.4  0.000000       0.000000 7940.949       247.2330 ?        ?        238.3677 3.712345 ?              ?        0.30 
1 1 1 -4  13 5  o 341.5913 3.639064  16307.62       347.3021 90.81810      84.0   17399.13       524.2127 15453.71       463.6610 352.7474 5.319036 332.4616 4.991697 20.28580       7.294463 0.40 
1 1 1 -4  13 6  o 235.6675 2.599768  7760.417       171.1769 237.7694      -28.4  8152.620       253.7008 7432.658       231.9236 241.5174 3.759781 230.6116 3.599590 10.90587       5.205094 0.62 
1 1 1 -4  13 7  o 609.6236 5.665417  51979.71       964.9492 105.4112      -141.6 53957.71       1586.901 50819.27       1215.481 620.5059 9.153624 602.5513 7.220105 17.95465       11.65842 0.69 
1 1 1 -4  13 8  o 141.2112 2.526905  2786.338       99.69395 75.12236      27.6   0.000000       0.000000 2786.338       99.69395 ?        ?        141.2112 2.526905 ?              ?        0.16 
1 1 1 -4  13 9  o 302.0738 3.768249  12755.37       318.0266 225.4601      68.1   0.000000       0.000000 12755.37       318.0266 ?        ?        302.0738 3.768249 ?              ?        0.75 
1 1 1 -4  13 10 f 47.82883 1.613880  319.9748       21.53522 41.98269      -173.4 396.0759       34.19712 269.9617       27.72271 53.18982 2.306662 43.89566 2.268186 9.294159       3.235020 0.04 
1 1 1 -4  13 11 o 242.0664 3.106397  8190.996       210.0885 68.38447      -80.3  7866.137       346.9400 8379.089       263.9935 237.0733 5.237944 244.7859 3.860077 -7.712616      6.506631 0.30 
1 1 1 -4  13 12 o 22.33134 2.527953  70.59547       15.49523 122.6411      -69.8  76.02596       19.41010 61.05375       25.72890 23.11538 3.082241 20.48266 4.607848 2.632719       5.543687 0.06 
1 1 1 -4  13 13 o 294.0278 3.176646  12091.31       260.9565 141.4090      109.3  12170.77       302.6910 11861.27       515.0104 294.9334 3.673371 290.7032 6.340966 4.230225       7.328131 0.71 
1 1 1 -4  13 14 o 187.6353 4.340379  4932.807       227.5375 93.71490      -5.6   4932.807       227.5375 0.000000       0.000000 187.6353 4.340379 ?        ?        ?              ?        0.42 
1 1 1 -4  13 15 o 51.03699 1.234434  363.9893       17.60208 4.803690      142.1  417.5252       20.00282 180.2585       37.05611 54.66048 1.309806 35.67156 3.775381 18.98892       3.996135 0.01 
1 1 1 -4  13 16 o 74.40564 1.555900  773.8593       32.34435 89.94551      -176.4 759.0473       37.71180 815.0685       62.90257 73.68130 1.831931 76.24226 2.958604 -2.560959      3.479844 0.23 
1 1 1 -4  13 17 o 138.7095 1.750268  2690.121       67.82995 22.47891      103.1  2621.758       75.67200 2969.615       153.0075 136.9191 1.978156 145.4586 3.768151 -8.539551      4.255827 0.11 
1 1 1 -4  13 18 f 33.59590 1.124174  157.9124       10.53703 54.28979      -19.9  105.1137       12.90535 263.5016       18.25020 27.36574 1.696258 43.38904 1.507777 -16.02330      2.269512 0.07 
1 1 1 -4  13 19 o 70.56779 1.338803  696.1061       26.39576 21.55770      151.7  681.6762       29.09170 763.3151       62.78428 69.82710 1.491194 73.73299 3.054356 -3.905891      3.398934 0.05 
1 1 1 -4  13 20 o 53.46093 1.296767  399.5345       19.36909 59.01591      -86.7  334.2369       26.01562 480.7449       29.01291 48.84058 1.910209 58.59868 1.774161 -9.758095      2.607019 0.11 
1 1 1 -4  13 21 o 89.09090 1.278874  1109.650       31.83260 27.24838      77.6   1053.198       39.63721 1212.204       53.42422 86.77367 1.634949 93.05953 2.054785 -6.285866      2.625871 0.08 
1 1 1 -4  13 22 o 93.42996 1.694277  1221.427       44.22638 16.18930      95.7   1221.427       44.22638 0.000000       0.000000 93.42996 1.694277 ?        ?        ?              ?        0.05 
1 1 1 -4  13 23 o 76.44744 1.617619  817.8615       34.55015 34.74935      -72.6  787.7595       57.29192 835.0654       43.31221 74.85305 2.744156 77.18402 2.010212 -2.330971      3.401668 0.10 
1 1 1 -4  13 24 o 76.36318 1.467036  816.1572       31.29937 37.18039      -139.4 756.7283       42.97128 883.3169       45.68088 73.42827 2.096762 79.34300 2.062450 -5.914734      2.941107 0.11 
1 1 1 -4  13 25 o 45.82816 1.329952  294.2700       17.01060 17.05692      -100.3 287.1602       23.24933 302.4608       24.95432 45.20797 1.844580 46.38622 1.929725 -1.178249      2.669516 0.03 
1 1 1 -4  13 26 o 42.97815 1.320910  259.0462       15.84222 28.69392      9.9    268.0273       22.05557 249.4737       22.77008 43.64295 1.812758 42.07973 1.942019 1.563221       2.656601 0.07 
1 1 1 -4  13 27 o 43.09773 1.758590  261.6955       21.13084 34.60052      110.1  259.6196       22.86369 273.8539       55.33285 42.89287 1.912688 43.01764 4.679208 -0.1247673     5.055033 0.09 
1 1 1 -4  13 28 o 23.57701 1.564694  78.55435       10.24860 36.29497      -110.1 74.63557       15.60635 81.52570       13.58948 22.77664 2.493137 23.92369 2.052954 -1.147055      3.229605 0.05 
1 1 1 -4  13 29 o 13.82043 2.056880  27.70094       7.700537 11.34173      -24.3  35.82462       13.09662 23.40842       9.520041 15.45195 3.140826 12.51402 2.793693 2.937921       4.203511 0.01 
1 1 1 -4  13 30 o 22.87839 2.249222  75.83537       14.19134 15.13870      110.9  0.000000       0.000000 75.83537       14.19134 ?        ?        22.87839 2.249222 ?              ?        0.03 
1 1 1 -4  13 31 o 38.43881 2.255462  214.4451       24.11591 16.87370      127.9  214.4451       24.11591 0.000000       0.000000 38.43881 2.255462 ?        ?        ?              ?        0.05 
1 1 1 -4  13 32 o 26.31733 1.604949  99.35152       11.74475 28.60861      -41.6  66.50475       15.78016 140.1427       17.58525 20.96510 2.761090 31.03416 2.039441 -10.06905      3.432628 0.06 
1 1 1 -4  13 33 o 14.83712 3.279538  35.38136       13.23271 15.99235      150.1  13.82286       18.02283 60.59541       19.49105 10.38803 4.136952 19.17996 3.771755 -8.791925      5.598259 0.02 
1 1 1 -4  13 34 o 12.70142 4.383516  28.33699       18.88487 10.94579      1.5    28.33699       18.88487 0.000000       0.000000 12.70142 4.383516 ?        ?        ?              ?        0.01 
1 1 1 -4  14 1  o 370.5856 3.509619  19193.14       363.3785 173.4293      179.0  20076.59       602.4636 18687.96       455.5760 378.8849 5.691316 365.6273 4.459758 13.25760       7.230527 0.68 
1 1 1 -4  14 2  f 101.9105 1.673740  1450.983       47.65604 127.5630      126.9  1991.838       104.4891 1308.927       53.54998 119.3469 3.136358 96.79148 1.980211 22.55537       3.709175 0.19 
1 1 1 -4  14 3  o 172.0263 4.044373  4136.454       194.3824 81.88476      84.3   0.000000       0.000000 4136.454       194.3824 ?        ?        172.0263 4.044373 ?              ?        0.21 
1 1 1 -4  14 4  o 73.95300 1.844389  764.0955       38.10826 79.13988      -87.7  0.000000       0.000000 764.0955       38.10826 ?        ?        73.95300 1.844389 ?              ?        0.09 
1 1 1 -4  14 5  o 89.75545 1.919881  1125.551       48.14443 211.2748      11.3   0.000000       0.000000 1125.551       48.14443 ?        ?        89.75545 1.919881 ?              ?        0.28 
1 1 1 -4  14 6  o 366.9652 3.477029  18821.28       356.4873 62.45023      170.4  19231.91       575.3760 18565.44       454.1591 370.8022 5.553907 364.4035 4.460819 6.398682       7.123538 0.34 
1 1 1 -4  14 7  f 225.7788 2.504194  7123.116       157.9654 186.9947      116.5  7431.154       232.2850 6858.094       215.4566 230.5739 3.605788 221.5095 3.481421 9.064392       5.012185 0.59 
1 1 1 -4  14 8  o 297.4566 4.557806  12373.24       378.7827 118.1149      -47.8  0.000000       0.000000 12373.24       378.7827 ?        ?        297.4566 4.557806 ?              ?        0.53 
1 1 1 -4  14 9  o 204.1653 2.699764  5825.479       153.9993 67.16148      -51.9  6664.923       297.7427 5518.895       179.9371 218.2739 4.882346 198.7014 3.241222 19.57246       5.860275 0.24 
1 1 1 -4  14 10 o 142.5683 2.582683  2840.784       102.8738 105.2644      -176.4 0.000000       0.000000 2840.784       102.8738 ?        ?        142.5683 2.582683 ?              ?        0.29 
1 1 1 -4  14 11 o 98.93371 1.745441  1367.707       48.24588 47.11276      49.2   1455.971       82.22502 1321.365       59.58010 102.0101 2.887935 97.23516 2.193144 4.774895       3.626300 0.11 
1 1 1 -4  14 12 o 109.1376 2.173320  1664.848       66.26877 116.5224      -36.6  1675.779       92.35007 1653.245       95.14898 109.4249 3.023618 108.6783 3.136931 0.7465134      4.356903 0.31 
1 1 1 -4  14 13 o 128.3196 2.381814  2302.236       85.39089 90.29877      125.5  2222.914       115.8208 2396.698       126.3925 125.9962 3.292991 130.8160 3.461237 -4.819809      4.777442 0.30 
1 1 1 -4  14 14 o 61.94492 1.382228  536.2421       23.92192 28.19260      145.7  516.5079       27.02510 607.6729       51.41625 60.76971 1.593104 65.84272 2.801402 -5.073013      3.222706 0.06 
1 1 1 -4  14 15 o 175.0563 2.348504  4286.834       114.8629 85.77052      2.5    4286.834       114.8629 0.000000       0.000000 175.0563 2.348504 ?        ?        ?              ?        0.47 
1 1 1 -4  14 16 o 115.3158 1.570374  1858.918       50.59440 76.36011      134.6  2005.294       59.87397 1493.401       94.61449 119.7574 1.789472 103.1857 3.286106 16.57178       3.741751 0.30 
1 1 1 -4  14 17 o 93.57153 1.419009  1223.901       37.09709 44.19150      12.0   1173.096       40.51253 1487.672       92.30981 91.60165 1.582979 102.9776 3.212371 -11.37598      3.581222 0.15 
1 1 1 -4  14 18 o 52.21195 1.254235  381.0332       18.29615 25.12849      -42.4  358.8474       19.55112 537.3952       51.90373 50.64725 1.382966 61.85151 3.012630 -11.20426      3.314895 0.05 
1 1 1 -4  14 19 o 192.2715 1.987147  5172.390       106.7470 62.74772      -174.7 5028.233       133.4848 5428.124       177.7909 189.4827 2.521455 196.7133 3.234931 -7.230560      4.101525 0.39 
1 1 1 -4  14 20 o 64.25072 1.236063  577.0838       22.18859 24.66757      32.6   523.9125       25.45726 745.1727       45.26294 61.20967 1.488610 72.92040 2.224288 -11.71074      2.676456 0.06 
1 1 1 -4  14 21 f 139.4729 1.776749  2722.028       69.23514 15.18018      -108.6 2658.055       95.04265 2794.358       101.0608 137.7160 2.470150 141.1854 2.562016 -3.469437      3.558871 0.07 
1 1 1 -4  14 22 f 98.46013 2.971692  1363.158       81.65403 55.16953      -139.0 1363.158       81.65403 0.000000       0.000000 98.46013 2.971692 ?        ?        ?              ?        0.19 
1 1 1 -4  14 23 o 51.29935 1.228345  368.0651       17.60529 76.87945      -71.2  368.7178       23.14220 367.1685       27.12461 51.29704 1.616755 51.15915 1.901014 0.1378860      2.495546 0.16 
1 1 1 -4  14 24 o 77.39133 1.281411  838.1251       27.70713 96.46540      80.0   777.8573       34.51193 947.4022       46.47200 74.51400 1.657756 82.17707 2.024091 -7.663071      2.616313 0.30 
1 1 1 -4  14 25 o 101.6997 1.394806  1448.985       39.63183 30.95755      -83.5  1411.127       50.25379 1511.266       64.45631 100.2686 1.793879 103.6333 2.226156 -3.364685      2.858981 0.16 
1 1 1 -4  14 26 o 95.98569 1.779216  1295.103       47.71401 26.24713      71.6   1295.103       47.71401 0.000000       0.000000 95.98569 1.779216 ?        ?        ?              ?        0.15 
1 1 1 -4  14 27 o 65.34953 1.290078  599.1379       23.55426 53.06117      -135.4 610.6339       31.13134 583.7453       36.02299 65.85051 1.693512 64.27896 2.008322 1.571548       2.627040 0.22 
1 1 1 -4  14 28 o 33.09531 1.412237  154.3483       13.02823 19.11536      62.6   143.1449       18.59708 165.1458       18.25703 31.69776 2.111980 34.11102 1.923480 -2.413263      2.856613 0.04 
1 1 1 -4  14 29 o 23.14766 1.744306  76.34129       11.19782 15.61527      58.9   84.69608       20.45828 72.76763       13.38004 23.89541 3.140320 22.48023 2.156752 1.415180       3.809618 0.03 
1 1 1 -4  14 30 o 28.35706 1.508560  114.2086       11.90883 9.491019      -81.1  101.9650       16.81808 126.5209       16.86526 26.50275 2.293862 29.64993 2.048503 -3.147175      3.075414 0.02 
1 1 1 -4  14 31 o 21.25083 1.985643  65.56393       11.65281 14.13968      103.2  35.27034       20.72672 79.56451       14.09057 14.55330 4.573925 23.33680 2.186573 -8.783502      5.069703 0.03 
1 1 1 -4  14 32 o 10.29878 4.013098  13.75643       16.63577 6.837162      -25.1  13.75643       16.63577 0.000000       0.000000 10.29878 4.013098 ?        ?        ?              ?        0.01 
1 1 1 -4  14 33 o 9.537912 3.339380  13.71346       10.97936 3.134128      -145.3 15.92627       17.03150 12.13997       14.36192 10.54252 4.073639 9.594066 3.731514 0.9484549      5.524376 0.00 
1 1 1 -4  14 34 o 6.612517 2.998067  -3.705274      11.96891 6.765485      19.7   12.52887       17.31259 -18.56821      16.56532 9.890552 4.013935 6.475570 3.115228 3.414981       5.080976 0.00 
1 1 1 -4  15 1  o 324.7577 3.102878  14739.17       281.5367 94.10276      -77.1  14529.52       439.4113 14885.17       366.6891 322.3450 4.879097 326.3178 4.022040 -3.972809      6.323164 0.43 
1 1 1 -4  15 2  o 354.1148 3.757745  17527.74       371.7767 180.8532      42.3   18039.21       766.2217 17370.25       425.1798 358.9118 7.641101 352.4870 4.317365 6.424805       8.776449 0.70 
1 1 1 -4  15 3  f 197.0950 2.593499  5428.221       142.8145 76.54491      178.9  0.000000       0.000000 5428.221       142.8145 ?        ?        197.0950 2.593499 ?              ?        0.25 
1 1 1 -4  15 4  o 241.8905 3.078965  8177.165       208.0819 90.70646      -56.1  0.000000       0.000000 8177.165       208.0819 ?        ?        241.8905 3.078965 ?              ?        0.36 
1 1 1 -4  15 5  o 163.8401 3.884751  3752.600       177.8256 140.8480      40.0   0.000000       0.000000 3752.600       177.8256 ?        ?        163.8401 3.884751 ?              ?        0.38 
1 1 1 -4  15 6  o 369.0390 3.498034  19037.02       360.6676 224.7061      -161.2 19686.91       589.0987 18647.37       456.1516 375.0985 5.621238 365.1698 4.470988 9.928650       7.182482 0.81 
1 1 1 -4  15 7  o 359.2769 3.827034  18047.04       384.1514 65.67806      16.1   19803.44       594.2377 16786.02       503.5099 376.1667 5.654172 346.3738 5.202980 29.79288       7.683792 0.40 
1 1 1 -4  15 8  o 219.9646 2.199297  6761.269       135.1598 50.78394      -137.2 7016.070       220.1662 6607.163       171.2217 224.0140 3.517748 217.4206 2.818691 6.593430       4.507723 0.22 
1 1 1 -4  15 9  o 138.5695 2.041155  2683.271       79.02321 77.94279      28.3   2834.024       139.2646 2611.681       95.96947 142.3618 3.501358 136.6965 2.512840 5.665314       4.309741 0.23 
1 1 1 -4  15 10 o 66.72091 1.585019  622.0359       29.54659 99.95970      -90.0  699.7214       48.19996 575.2714       37.39682 70.71019 2.443470 64.12383 2.090187 6.586365       3.215497 0.16 
1 1 1 -4  15 11 o 295.5129 4.548172  12231.13       375.5123 47.85220      -30.1  0.000000       0.000000 12231.13       375.5123 ?        ?        295.5129 4.548172 ?              ?        0.35 
1 1 1 -4  15 12 o 99.44979 3.023057  1384.929       83.89896 60.76869      113.2  0.000000       0.000000 1384.929       83.89896 ?        ?        99.44979 3.023057 ?              ?        0.16 
1 1 1 -4  15 13 o 26.25238 2.247273  97.07970       16.32457 32.26816      126.9  88.61101       20.13943 113.3037       27.87519 24.99211 2.940453 28.21258 3.619718 -3.220465      4.663542 0.03 
1 1 1 -4  15 14 o 174.8844 2.947046  4281.826       143.9955 131.1608      -47.3  4600.516       213.9770 4018.051       194.6702 181.0672 4.229768 169.2370 4.117119 11.83023       5.902678 0.63 
1 1 1 -4  15 15 o 133.5739 2.461569  2496.705       91.86382 29.84900      177.5  2538.018       128.8444 2453.990       131.0129 134.5229 3.430939 132.2575 3.548752 2.265427       4.936090 0.14 
1 1 1 -4  15 16 o 186.6589 2.476401  4876.586       129.1459 13.96201      -76.2  4876.586       129.1459 0.000000       0.000000 186.6589 2.476401 ?        ?        ?              ?        0.10 
1 1 1 -4  15 17 o 184.6652 2.493631  4774.101       128.6554 22.70016      2.1    4696.190       151.9925 4971.001       241.6272 183.0689 2.971642 187.9463 4.601518 -4.877365      5.477648 0.16 
1 1 1 -4  15 18 o 38.51906 1.294774  207.6369       13.91434 2.696946      59.6   195.7744       14.66479 314.7219       44.06083 37.39510 1.406128 47.24363 3.360023 -9.848530      3.642383 0.00 
1 1 1 -4  15 19 o 46.64386 1.292887  304.3852       16.83243 48.04946      37.2   293.4955       17.94096 384.4266       48.64023 45.79497 1.403881 52.22319 3.351350 -6.428223      3.633514 0.08 
1 1 1 -4  15 20 o 86.46325 1.416570  1045.420       34.22004 18.63551      116.1  1020.627       37.47337 1169.895       83.96526 85.42179 1.570158 91.19990 3.300741 -5.778107      3.655172 0.06 
1 1 1 -4  15 21 o 47.63770 1.372595  317.6457       18.24950 18.51062      25.0   256.6925       25.86721 378.0504       25.75057 42.74975 2.172861 51.94118 1.777069 -9.191429      2.807009 0.03 
1 1 1 -4  15 22 o 44.43499 1.180931  276.2947       14.64790 40.06584      -150.3 241.0538       18.43037 336.7285       24.13517 41.47166 1.593606 49.00982 1.765495 -7.538162      2.378351 0.07 
1 1 1 -4  15 23 o 75.42350 1.397097  796.1235       29.44043 33.63527      4.8    821.2530       41.67139 771.0815       41.59882 76.51433 1.950917 74.12913 2.010400 2.385201       2.801390 0.10 
1 1 1 -4  15 24 o 51.18663 1.219017  366.7004       17.43321 5.524873      -106.9 336.3865       22.26443 414.7373       28.02709 48.96222 1.629842 54.33875 1.848802 -5.376534      2.464641 0.01 
1 1 1 -4  15 25 o 40.15148 1.572159  226.5270       17.60226 42.40993      85.0   226.9035       18.78636 223.8192       50.37732 40.16870 1.677649 39.02413 4.716063 1.144577       5.005572 0.10 
1 1 1 -4  15 26 o 19.04347 1.665016  51.36282       8.769796 30.65576      -147.4 32.95814       13.29971 65.52158       11.66515 14.89956 3.283570 21.47518 1.965997 -6.575617      3.827137 0.04 
1 1 1 -4  15 27 o 56.34578 1.323451  445.8307       20.83435 48.41870      32.7   433.4319       25.80861 469.0272       35.30104 55.44754 1.667883 57.48888 2.201894 -2.041340      2.762276 0.18 
1 1 1 -4  15 28 o 39.74257 1.542730  223.0991       17.09743 13.18379      -158.4 193.4546       28.11082 240.5038       21.53948 36.55237 2.773322 41.15818 1.878080 -4.605808      3.349403 0.04 
1 1 1 -4  15 29 o 19.09183 1.711831  52.13847       9.034205 15.28607      -6.0   47.80536       14.02102 55.21448       11.81335 17.88820 2.905020 19.50542 2.206435 -1.617218      3.647944 0.02 
1 1 1 -4  15 30 o 20.02077 2.505936  59.21397       13.71103 16.43788      46.6   59.21397       13.71103 0.000000       0.000000 20.02077 2.505936 ?        ?        ?              ?        0.03 
1 1 1 -4  15 31 o 34.61650 1.885685  173.1518       18.16854 15.41533      14.2   173.1518       18.16854 0.000000       0.000000 34.61650 1.885685 ?        ?        ?              ?        0.05 
1 1 1 -4  15 32 o 12.87919 3.016015  26.29773       10.66053 23.10097      157.4  15.96804       17.01849 32.96851       13.67621 10.63161 4.081466 14.21648 3.473336 -3.584879      5.359331 0.03 
1 1 1 -4  15 33 o 29.72873 2.027291  130.3154       16.73774 5.507281      -122.3 33.19601       20.13701 347.3781       30.10472 13.55818 4.528385 48.33510 2.235315 -34.77692      5.050040 0.02 
1 1 1 -4  15 34 o 7.907652 3.554698  -1.467047      16.41137 11.33725      -69.1  0.000000       0.000000 -1.467047      16.41137 ?        ?        7.907652 3.554698 ?              ?        0.01 
1 1 1 -4  16 1  o 40.24355 1.407974  226.5426       15.80637 63.37884      -30.3  184.1543       29.99899 242.8330       18.59728 36.17571 2.994915 41.65948 1.600787 -5.483768      3.395885 0.05 
1 1 1 -4  16 2  o 279.2485 2.705511  10897.63       211.0819 108.7736      -43.7  11449.81       350.1529 10582.42       264.5562 286.1453 4.379860 275.1471 3.441457 10.99826       5.570171 0.49 
1 1 1 -4  16 3  o 283.8152 2.748363  11257.26       217.9317 67.12168      -179.4 11694.90       357.3753 10998.16       274.9767 289.1840 4.423230 280.4933 3.508832 8.690704       5.645960 0.33 
1 1 1 -4  16 4  o 364.3157 3.455638  18554.04       351.7361 57.68927      -145.0 18583.37       556.8748 18534.58       453.6926 364.4128 5.469569 364.0403 4.460683 0.3725281      7.057894 0.36 
1 1 1 -4  16 5  o 153.0399 1.857370  3272.537       79.41705 196.5897      99.8   3657.640       121.7436 2987.271       104.7809 161.7748 2.693546 146.2032 2.565160 15.57156       3.719575 0.50 
1 1 1 -4  16 6  o 229.8927 2.949721  7387.540       189.4597 95.38002      -132.5 7900.997       246.4621 6645.826       296.2213 237.7048 3.711089 217.9309 4.865043 19.77390       6.118891 0.41 
1 1 1 -4  16 7  o 252.7046 2.482331  8925.361       175.2603 117.0167      -22.7  9806.080       301.7258 8476.898       215.3065 264.7659 4.078867 246.2375 3.129623 18.52841       5.141177 0.54 
1 1 1 -4  16 8  o 160.4629 1.716175  3597.941       76.93909 81.18102      -160.8 3898.048       128.5100 3430.269       96.05708 166.9835 2.754562 156.6652 2.194553 10.31837       3.521885 0.30 
1 1 1 -4  16 9  o 263.2809 3.336115  9695.642       245.3981 115.1231      102.4  9817.870       427.1301 9635.417       299.8200 264.5965 5.777837 262.3774 4.090000 2.219055       7.078948 0.62 
1 1 1 -4  16 10 o 65.52131 1.591488  599.9301       29.13377 42.63464      -179.8 695.7110       47.66309 542.7995       36.81099 70.49998 2.423419 62.27900 2.118643 8.220982       3.218946 0.08 
1 1 1 -4  16 11 o 160.4055 2.265749  3597.550       101.5411 69.85666      -12.4  3418.399       164.5941 3707.627       129.0185 156.2374 3.770671 162.7999 2.836529 -6.562515      4.718459 0.31 
1 1 1 -4  16 12 o 145.3846 2.128196  2955.577       86.44520 56.21785      106.1  2711.802       135.9402 3121.078       112.0096 139.1005 3.500689 149.3566 2.684231 -10.25612      4.411340 0.28 
1 1 1 -4  16 13 o 85.99729 2.931110  1036.596       70.32221 58.93152      -11.9  0.000000       0.000000 1036.596       70.32221 ?        ?        85.99729 2.931110 ?              ?        0.18 
1 1 1 -4  16 14 o 117.7501 2.286903  1939.787       75.23499 39.56647      -149.3 2007.116       106.2569 1872.099       106.5404 119.6506 3.181390 115.5367 3.303922 4.113876       4.586627 0.17 
1 1 1 -4  16 15 o 52.74476 1.883621  389.5640       27.71315 16.58195      82.0   375.4510       35.82640 410.5898       43.72901 51.73256 2.486001 54.06462 2.905655 -2.332058      3.824008 0.03 
1 1 1 -4  16 16 o 78.06594 2.003425  853.0966       43.66028 54.76716      178.2  851.3531       58.07058 855.3636       66.21859 77.92378 2.671271 78.06514 3.041893 -0.1413574     4.048309 0.17 
1 1 1 -4  16 17 o 28.40560 2.405722  113.7736       18.91301 40.79941      -42.1  96.70822       21.94265 163.0901       37.30162 26.08585 3.069418 33.82843 4.025577 -7.742575      5.062272 0.04 
1 1 1 -4  16 18 o 97.11646 1.608598  1319.033       43.64667 41.55165      -106.9 1319.033       43.64667 0.000000       0.000000 97.11646 1.608598 ?        ?        ?              ?        0.15 
1 1 1 -4  16 19 o 61.70567 1.522666  532.5141       26.25069 39.07143      -177.7 569.5842       30.08968 414.4092       53.70807 63.78653 1.689898 54.17966 3.567931 9.606876       3.947896 0.09 
1 1 1 -4  16 20 o 64.77071 1.320652  586.6552       23.89890 63.53161      -1.2   573.5488       25.66786 672.0305       65.51090 64.03721 1.434652 69.04196 3.406692 -5.004753      3.696454 0.15 
1 1 1 -4  16 21 o 20.97004 1.734293  61.97468       10.07013 57.85234      175.6  59.93074       10.36751 96.07802       42.34863 20.60961 1.819159 25.41399 6.051496 -4.804379      6.319015 0.05 
1 1 1 -4  16 22 o 28.39509 2.230441  113.8024       17.55282 57.12305      94.9   121.8781       19.02172 67.48950       45.55237 29.37708 2.336801 21.59783 6.779769 7.779253       7.171186 0.07 
1 1 1 -4  16 23 f 62.42659 1.496954  545.7822       26.10892 58.97173      -177.7 545.7822       26.10892 0.000000       0.000000 62.42659 1.496954 ?        ?        ?              ?        0.16 
1 1 1 -4  16 24 o 23.42758 2.182560  77.89832       14.12145 61.70868      6.1    77.04381       14.90572 85.38358       44.11611 23.27319 2.323395 23.56194 6.493631 -0.2887459     6.896768 0.08 
1 1 1 -4  16 25 o 60.01516 1.560104  506.0309       26.13706 47.91018      -159.2 506.0309       26.13706 0.000000       0.000000 60.01516 1.560104 ?        ?        ?              ?        0.18 
1 1 1 -4  16 26 o 70.42226 1.246397  695.6693       24.52320 26.89542      -8.5   709.5695       31.77636 675.1982       38.56251 71.02673 1.601296 69.12589 1.998803 1.900833       2.561125 0.13 
1 1 1 -4  16 27 o 24.23222 1.676617  83.23738       11.28111 29.98777      70.9   76.36971       20.62482 86.16911       13.47555 22.71669 3.350065 24.58845 1.978257 -1.871761      3.890557 0.05 
1 1 1 -4  16 28 o 26.03481 1.475993  95.97795       10.69220 14.46537      -15.5  91.44908       15.01089 100.6422       15.23368 25.22075 2.150788 26.49151 2.074738 -1.270760      2.988382 0.03 
1 1 1 -4  16 29 o 19.35416 1.639941  53.56713       8.784346 15.13005      -78.4  45.99751       13.32887 59.37948       11.67972 17.52880 2.817062 20.24204 2.095494 -2.713240      3.510973 0.03 
1 1 1 -4  16 30 o 10.89533 2.441768  17.99515       7.248434 15.76831      -159.6 7.103281       11.47294 25.23079       9.351089 8.374951 3.311779 12.86204 2.688889 -4.487085      4.265912 0.02 
1 1 1 -4  16 31 o 12.84019 4.052835  27.36631       16.25655 10.06020      58.5   27.36631       16.25655 0.000000       0.000000 12.84019 4.052835 ?        ?        ?              ?        0.01 
1 1 1 -4  16 32 o 20.05088 3.254709  64.22778       17.60830 12.18541      173.5  64.22778       17.60830 0.000000       0.000000 20.05088 3.254709 ?        ?        ?              ?        0.02 
1 1 1 -4  16 33 o 25.31239 3.255986  103.3540       22.49372 8.140982      -162.8 0.000000       0.000000 103.3540       22.49372 ?        ?        25.31239 3.255986 ?              ?        0.02 
1 1 1 -4  17 1  o 56.95266 1.262024  453.1701       20.08133 30.31623      -75.6  511.6140       42.66379 436.5370       22.76022 60.44987 2.531720 55.87752 1.459151 4.572350       2.922110 0.04 
1 1 1 -4  17 2  o 178.7113 2.923663  4464.469       145.9789 77.40497      161.7  0.000000       0.000000 4464.469       145.9789 ?        ?        178.7113 2.923663 ?              ?        0.29 
1 1 1 -4  17 3  o 428.5580 4.507113  25698.19       539.6582 82.18302      -8.9   27060.73       1138.803 25303.60       612.8382 438.6216 9.292827 425.1484 5.159344 13.47318       10.62899 0.61 
1 1 1 -4  17 4  o 266.4977 2.899743  9928.320       215.9055 102.6833      93.6   10082.71       309.4012 9781.789       301.4279 268.4643 4.125006 264.4319 4.079986 4.032379       5.801892 0.52 
1 1 1 -4  17 5  o 228.3005 2.269045  7284.535       144.7308 70.01133      -88.4  7561.502       236.1985 7118.026       183.1395 232.5133 3.635955 225.6418 2.905036 6.871460       4.653966 0.35 
1 1 1 -4  17 6  o 112.8469 1.371955  1779.282       43.25542 125.7906      173.7  1890.936       69.75385 1709.521       55.13680 116.3174 2.146410 110.6052 1.784249 5.712234       2.791168 0.33 
1 1 1 -4  17 7  o 67.55875 1.800812  638.2892       33.96043 68.04755      178.9  0.000000       0.000000 638.2892       33.96043 ?        ?        67.55875 1.800812 ?              ?        0.12 
1 1 1 -4  17 8  o 48.28491 1.256669  325.9801       16.93846 101.4346      0.1    348.3873       21.13037 285.6941       28.33283 49.90825 1.517150 45.15141 2.253109 4.756832       2.716292 0.14 
1 1 1 -4  17 9  o 55.60801 1.261572  432.0833       19.60019 17.18321      88.5   501.8744       38.30949 407.3369       22.81195 59.86931 2.294542 53.96785 1.514419 5.901459       2.749252 0.03 
1 1 1 -4  17 10 o 126.5612 1.974095  2239.298       69.80387 36.26546      -114.4 2648.782       130.5495 2075.358       82.60358 137.5449 3.397190 121.8167 2.427064 15.72823       4.175109 0.14 
1 1 1 -4  17 11 o 98.14944 1.758348  1346.699       48.21737 34.73103      16.9   1536.561       84.15112 1253.897       58.83284 104.7372 2.878459 94.68679 2.223922 10.05041       3.637494 0.12 
1 1 1 -4  17 12 o 177.6716 2.449652  4416.939       121.5999 76.93257      -125.2 4249.127       199.1333 4516.723       153.5539 174.0106 4.095974 179.5856 3.060401 -5.575012      5.113029 0.46 
1 1 1 -4  17 13 o 160.5417 2.762398  3608.548       123.9039 68.69292      7.3    3691.489       176.1112 3527.253       174.3551 162.1981 3.886248 158.5398 3.936277 3.658295       5.531474 0.39 
1 1 1 -4  17 14 o 108.6789 3.206767  1656.873       97.26315 109.9128      178.4  0.000000       0.000000 1656.873       97.26315 ?        ?        108.6789 3.206767 ?              ?        0.42 
1 1 1 -4  17 15 o 171.9066 2.922363  4140.787       140.3582 126.1981      87.0   4182.287       197.2940 4098.259       199.7211 172.5150 4.093326 170.7499 4.186515 1.765091       5.855103 0.66 
1 1 1 -4  17 16 o 174.5515 2.967791  4270.918       144.7330 48.48830      -114.3 4266.314       201.1291 4275.863       208.4331 174.1767 4.133080 174.3299 4.279411 -0.1531372     5.949430 0.31 
1 1 1 -4  17 17 o 103.7364 2.220364  1506.525       64.35261 40.06523      -148.9 1522.429       87.17615 1487.481       95.39483 104.1478 2.999089 102.8890 3.322881 1.258743       4.476168 0.15 
1 1 1 -4  17 18 o 94.63524 2.883584  1257.360       76.15340 52.15691      -2.7   1257.360       76.15340 0.000000       0.000000 94.63524 2.883584 ?        ?        ?              ?        0.18 
1 1 1 -4  17 19 o 107.6204 1.696765  1620.641       51.01841 52.73653      -158.9 1620.641       51.01841 0.000000       0.000000 107.6204 1.696765 ?        ?        ?              ?        0.21 
1 1 1 -4  17 20 f 39.50834 1.364132  218.5853       15.03502 27.25358      72.6   218.5853       15.03502 0.000000       0.000000 39.50834 1.364132 ?        ?        ?              ?        0.04 
1 1 1 -4  17 21 o 44.09762 1.340297  272.2985       16.49387 30.67805      -6.0   272.8662       17.35165 266.9789       53.11605 44.13810 1.408877 43.14761 4.470850 0.9904861      4.687583 0.06 
1 1 1 -4  17 22 o 116.3137 1.619190  1895.056       52.61862 9.738516      82.7   1845.590       57.59795 2144.615       129.3712 114.7496 1.796573 122.9451 3.770762 -8.195435      4.176879 0.05 
1 1 1 -4  17 23 o 41.15862 1.641865  237.9187       18.84243 16.04305      32.2   249.1141       20.43871 174.5293       48.63435 42.10352 1.741256 34.34621 5.233334 7.757309       5.515410 0.04 
1 1 1 -4  17 24 o 88.03076 1.469803  1086.995       36.14967 23.17532      -152.5 1079.006       39.58574 1127.117       88.70792 87.66921 1.616147 88.67980 3.587768 -1.010590      3.934973 0.13 
1 1 1 -4  17 25 o 65.34872 1.342997  599.1833       24.52014 55.47956      -57.7  602.5436       34.12236 595.5953       35.25901 65.37150 1.870193 64.96882 1.944659 0.4026794      2.698021 0.24 
1 1 1 -4  17 26 o 19.93492 1.666034  56.38164       9.194396 8.455445      118.3  61.97041       18.35410 54.50930       10.62348 20.47337 3.322523 19.53796 1.973160 0.9354134      3.864262 0.01 
1 1 1 -4  17 27 o 25.13678 1.353303  89.20554       9.469161 21.03253      -32.3  78.44859       13.00428 101.3461       13.81532 23.41644 2.007056 26.67591 1.865420 -3.259462      2.740084 0.04 
1 1 1 -4  17 28 o 20.62076 2.204383  61.69213       12.50319 27.02014      128.6  61.69213       12.50319 0.000000       0.000000 20.62076 2.204383 ?        ?        ?              ?        0.05 
1 1 1 -4  17 29 o 24.72074 1.518657  87.09448       10.43833 19.45272      -137.3 55.87317       13.71933 130.0137       16.08545 19.38791 2.598078 30.05238 1.925908 -10.66447      3.234058 0.04 
1 1 1 -4  17 30 o 11.54539 3.947587  20.80747       15.30512 5.997382      -44.9  20.80747       15.30512 0.000000       0.000000 11.54539 3.947587 ?        ?        ?              ?        0.01 
1 1 1 -4  17 31 o 12.43913 3.853159  25.75548       14.76588 9.380605      -103.0 25.75548       14.76588 0.000000       0.000000 12.43913 3.853159 ?        ?        ?              ?        0.01 
1 1 1 -4  17 32 o 33.22394 2.648150  168.8765       24.37799 14.12162      -39.1  0.000000       0.000000 168.8765       24.37799 ?        ?        33.22394 2.648150 ?              ?        0.05 
1 1 1 -4  17 33 o 11.79889 4.131003  24.48261       16.80185 12.49978      62.5   0.000000       0.000000 24.48261       16.80185 ?        ?        11.79889 4.131003 ?              ?        0.01 
1 1 1 -4  18 1  o 51.82909 1.258838  375.3224       18.22864 52.37453      40.5   342.2218       36.16943 386.5923       21.10490 49.40646 2.629749 52.58042 1.437992 -3.173954      2.997232 0.07 
1 1 1 -4  18 2  o 78.68741 1.548264  865.1841       34.03777 48.57271      -68.5  0.000000       0.000000 865.1841       34.03777 ?        ?        78.68741 1.548264 ?              ?        0.10 
1 1 1 -4  18 3  o 259.9134 2.840351  9445.979       206.2583 107.1905      29.6   10146.99       312.1437 8902.669       274.7986 269.2416 4.149556 252.2229 3.899592 17.01871       5.694351 0.59 
1 1 1 -4  18 4  o 180.0705 2.098659  4532.127       105.5833 117.4000      -88.0  5018.744       229.5180 4401.508       118.9125 189.3226 4.339136 177.4418 2.398615 11.88081       4.957969 0.50 
1 1 1 -4  18 5  o 142.2832 1.578062  2829.000       62.73194 58.21352      28.4   2858.372       98.70403 2809.095       81.25323 142.9854 2.470770 141.7655 2.051442 1.219910       3.211404 0.23 
1 1 1 -4  18 6  f 177.5100 1.855710  4404.014       92.03301 63.80857      146.6  4794.667       155.0771 4191.619       114.3468 185.1393 2.998045 173.1490 2.363703 11.99026       3.817770 0.32 
1 1 1 -4  18 7  o 115.4147 1.783741  1861.814       57.51800 103.2889      20.0   1915.449       100.2934 1835.529       70.21175 116.9635 3.071760 114.5813 2.193234 2.382172       3.774386 0.33 
1 1 1 -4  18 8  o 56.31666 1.104580  443.1566       17.37980 27.07301      -90.4  528.3443       26.69530 380.4855       22.89706 61.46494 1.555771 52.15277 1.573216 9.312172       2.212562 0.05 
1 1 1 -4  18 9  o 132.5227 1.653249  2454.873       61.21239 59.77007      41.5   2659.781       92.50134 2295.236       81.64613 137.8956 2.400970 128.1058 2.281162 9.789871       3.311851 0.28 
1 1 1 -4  18 10 o 179.3416 2.458476  4500.087       123.1850 64.87430      -78.7  4785.758       220.1643 4369.900       148.6268 184.6567 4.267474 176.6595 3.011267 7.997238       5.222936 0.41 
1 1 1 -4  18 11 o 101.6819 1.777994  1445.642       50.51086 40.33010      -48.5  1410.137       80.28709 1468.900       64.98232 100.3123 2.867654 102.4674 2.269857 -2.155159      3.657279 0.16 
1 1 1 -4  18 12 o 16.99622 2.693332  41.43279       12.36358 17.96427      -175.2 42.64405       15.14847 39.01625       21.39672 17.15968 3.279232 16.41085 4.522151 0.7488308      5.585983 0.01 
1 1 1 -4  18 13 o 116.2859 1.907006  1891.324       61.95691 39.71550      -18.8  1908.383       102.0817 1881.375       77.95757 116.6461 3.135167 115.9376 2.406707 0.7084808      3.952405 0.18 
1 1 1 -4  18 14 o 28.34126 2.205323  113.0825       17.32498 57.21171      70.1   110.5346       21.20882 118.1926       30.03569 27.95682 2.750894 28.76108 3.833202 -0.8042583     4.718141 0.07 
1 1 1 -4  18 15 o 29.75277 4.099260  126.7863       33.17095 65.68928      -156.2 0.000000       0.000000 126.7863       33.17095 ?        ?        29.75277 4.099260 ?              ?        0.08 
1 1 1 -4  18 16 o 87.23897 3.160615  1069.252       76.90855 79.76647      -51.2  0.000000       0.000000 1069.252       76.90855 ?        ?        87.23897 3.160615 ?              ?        0.26 
1 1 1 -4  18 17 o 73.20599 2.046400  750.7805       41.81399 15.67273      -58.3  797.8810       55.33220 688.0721       63.84504 75.40025 2.630632 69.92039 3.277349 5.479851       4.202528 0.04 
1 1 1 -4  18 18 o 61.76836 2.031350  534.8094       35.00826 18.53711      106.8  520.3987       43.85599 560.1208       58.12237 60.86477 2.584890 63.03934 3.311667 -2.174572      4.201047 0.05 
1 1 1 -4  18 19 o 91.85752 2.180280  1182.507       55.95486 32.71912      97.5   1158.818       72.72657 1216.874       87.59599 90.78156 2.870986 92.91421 3.379991 -2.132645      4.434738 0.12 
1 1 1 -4  18 20 o 45.47858 2.614958  291.4233       33.08625 22.94400      -81.3  291.4233       33.08625 0.000000       0.000000 45.47858 2.614958 ?        ?        ?              ?        0.04 
1 1 1 -4  18 21 o 18.14722 1.587880  46.46874       7.969763 20.04584      157.4  46.46874       7.969763 0.000000       0.000000 18.14722 1.587880 ?        ?        ?              ?        0.02 
1 1 1 -4  18 22 o 28.45888 1.433101  113.7291       11.35810 54.61043      -36.1  116.7605       11.70826 65.31242       46.79198 28.83401 1.458104 21.16950 6.895551 7.664507       7.048028 0.08 
1 1 1 -4  18 23 o 40.34565 1.355799  228.3890       15.26109 41.15596      81.2   231.0740       16.07169 203.7671       48.66821 40.57384 1.419955 37.17204 4.797967 3.401802       5.003675 0.10 
1 1 1 -4  18 24 o 34.91750 1.421389  171.3842       13.83752 41.68344      -77.3  172.2975       14.49667 162.0206       46.41721 35.00053 1.485840 32.70786 5.257578 2.292664       5.463502 0.10 
1 1 1 -4  18 25 o 9.566461 3.663396  9.505766       13.68746 33.59413      138.2  8.469608       14.64683 16.64703       38.45194 9.580523 3.756119 14.46448 5.939383 -4.883956      7.027425 0.02 
1 1 1 -4  18 26 o 35.97239 1.774760  183.4054       17.78184 8.948549      -120.1 180.8941       19.16080 198.9928       47.73655 35.67812 1.929389 35.87827 4.889298 -0.2001572     5.256213 0.03 
1 1 1 -4  18 27 o 20.04813 2.025712  57.87705       11.19103 7.875896      -68.4  60.59152       11.71039 29.29510       37.99924 20.50317 2.072710 15.10142 6.009292 5.401749       6.356706 0.01 
1 1 1 -4  18 28 o 26.27369 1.343864  97.82766       9.832003 10.88758      -30.6  85.60625       13.32150 112.4503       14.57154 24.36994 1.973404 27.99083 1.874081 -3.620897      2.721489 0.03 
1 1 1 -4  18 29 o 21.35966 2.129874  66.72429       12.54114 16.17612      -135.1 66.72429       12.54114 0.000000       0.000000 21.35966 2.129874 ?        ?        ?              ?        0.03 
1 1 1 -4  18 31 o 27.72646 2.472438  116.1874       18.95201 16.19077      -82.0  0.000000       0.000000 116.1874       18.95201 ?        ?        27.72646 2.472438 ?              ?        0.05 
1 1 1 -4  18 32 o 7.909643 3.315564  5.001557       12.33488 10.97590      30.2   0.000000       0.000000 5.001557       12.33488 ?        ?        7.909643 3.315564 ?              ?        0.01 
1 1 1 -4  19 1  o 96.03294 1.618870  1288.865       43.43531 74.19831      -93.9  1377.481       79.54886 1251.222       51.84623 99.19232 2.873446 94.61068 1.961400 4.581642       3.479049 0.20 
1 1 1 -4  19 2  o 256.0881 2.507038  9170.881       179.3747 51.13914      74.6   9184.799       283.3003 9161.568       231.7443 256.0836 3.959627 255.8688 3.241761 0.2148743      5.117388 0.36 
1 1 1 -4  19 3  o 212.7672 2.141151  6328.937       127.2807 38.37276      -122.6 6736.294       212.1509 6099.854       159.0940 219.3689 3.461458 208.8300 2.726780 10.53882       4.406475 0.24 
1 1 1 -4  19 4  o 57.81445 1.513215  467.4443       24.42162 49.18094      15.4   0.000000       0.000000 467.4443       24.42162 ?        ?        57.81445 1.513215 ?              ?        0.09 
1 1 1 -4  19 5  o 118.6151 1.844107  1966.743       61.11347 73.58831      68.1   0.000000       0.000000 1966.743       61.11347 ?        ?        118.6151 1.844107 ?              ?        0.27 
1 1 1 -4  19 6  o 81.11433 1.358614  919.4900       30.78962 36.95951      119.6  1126.353       64.98221 859.6045       34.96342 89.69207 2.595893 78.42256 1.595740 11.26951       3.047137 0.11 
1 1 1 -4  19 7  o 83.78422 1.204036  980.9669       28.18465 19.72973      -167.9 1040.867       43.81028 938.6696       36.81451 86.28541 1.817305 81.94700 1.607960 4.338409       2.426547 0.06 
1 1 1 -4  19 8  o 34.35273 1.109794  165.0806       10.63761 12.59221      -67.1  179.0922       14.62443 149.3377       15.50157 35.76527 1.466659 32.63910 1.705834 3.126171       2.249657 0.02 
1 1 1 -4  19 9  o 32.81089 1.255935  150.6770       11.49194 75.08660      -82.8  0.000000       0.000000 150.6770       11.49194 ?        ?        32.81089 1.255935 ?              ?        0.10 
1 1 1 -4  19 10 o 28.16554 2.221856  111.6727       17.34266 32.85409      112.2  117.8679       18.87963 78.20303       43.88229 28.92774 2.356367 23.18990 6.508605 5.737839       6.922024 0.04 
1 1 1 -4  19 11 o 92.82480 2.759271  1207.707       71.48039 46.82744      -154.4 1207.707       71.48039 0.000000       0.000000 92.82480 2.759271 ?        ?        ?              ?        0.18 
1 1 1 -4  19 12 o 61.23246 1.666552  524.6770       28.48443 43.36434      -114.7 643.9576       44.94258 444.5926       36.82536 67.78584 2.376734 56.31106 2.345820 11.47478       3.339422 0.11 
1 1 1 -4  19 13 o 195.4673 2.664965  5351.815       145.5380 33.91703      -97.2  6061.451       274.1548 5073.357       171.7345 207.4227 4.730736 190.1936 3.231847 17.22911       5.729284 0.28 
1 1 1 -4  19 14 f 143.1177 3.743593  2879.858       149.5615 37.46077      176.0  0.000000       0.000000 2879.858       149.5615 ?        ?        143.1177 3.743593 ?              ?        0.21 
1 1 1 -4  19 15 o 106.7647 2.224345  1595.939       66.34996 33.74842      -40.1  1615.432       90.62455 1573.418       97.40831 107.2697 3.026860 105.8152 3.298892 1.454521       4.477117 0.14 
1 1 1 -4  19 16 o 48.07101 2.041350  324.0723       27.35405 21.79300      92.9   322.9337       33.44952 326.3712       47.52736 47.93899 2.506114 48.05107 3.565625 -0.1120796     4.358244 0.04 
1 1 1 -4  19 17 o 15.14194 5.889517  20.77775       35.77782 67.29395      86.3   0.000000       0.000000 20.77775       35.77782 ?        ?        15.14194 5.889517 ?              ?        0.04 
1 1 1 -4  19 18 o 45.05466 2.135625  285.0814       26.80634 54.87783      -124.3 300.3990       32.95720 255.1386       46.07888 46.19915 2.563371 42.33646 3.940877 3.862690       4.701211 0.10 
1 1 1 -4  19 19 o 50.20423 2.136916  353.9744       29.90503 24.73882      -63.7  380.0343       37.11532 305.7462       50.49143 51.96350 2.564411 46.34505 3.936668 5.618454       4.698250 0.05 
1 1 1 -4  19 20 o 69.69769 2.129263  682.1852       41.41417 56.17092      -55.9  716.5269       52.67242 626.5792       67.02438 71.33092 2.647579 66.46031 3.623310 4.870613       4.487544 0.18 
1 1 1 -4  19 21 o 10.59255 3.947996  12.32003       15.65095 25.89595      -77.3  10.85676       16.81898 21.77081       42.74368 10.56181 4.056756 15.99013 6.369967 -5.428313      7.552069 0.01 
1 1 1 -4  19 22 o 51.09800 2.574927  369.7218       36.64188 36.57937      86.8   369.7218       36.64188 0.000000       0.000000 51.09800 2.574927 ?        ?        ?              ?        0.11 
1 1 1 -4  19 23 o 62.50113 1.384362  547.9774       24.17399 35.57287      -115.7 547.9774       24.17399 0.000000       0.000000 62.50113 1.384362 ?        ?        ?              ?        0.15 
1 1 1 -4  19 24 o 15.09511 3.714038  34.29217       15.55483 29.51529      74.9   37.54510       16.89924 16.25363       39.79522 15.77195 3.865609 14.64281 6.030543 1.129139       7.163127 0.03 
1 1 1 -4  19 25 o 37.23169 1.365794  195.1870       14.18313 13.84272      -178.1 194.9251       14.86514 197.8470       47.36814 37.19181 1.433258 35.92466 4.842571 1.267159       5.050220 0.04 
1 1 1 -4  19 26 o 19.28969 2.570747  54.43667       13.51004 16.18584      173.5  56.55654       14.45761 39.83676       37.94180 19.62013 2.709718 16.39623 6.139794 3.223902       6.711158 0.03 
1 1 1 -4  19 27 o 9.122891 2.791238  12.30088       7.777670 12.27422      -100.5 12.85925       7.955359 0.2184720      37.00610 9.306360 2.818051 12.14128 5.406244 -2.834919      6.096629 0.01 
1 1 1 -4  19 28 o 22.31746 2.149998  72.63960       13.24011 9.869402      31.8   86.83944       14.36150 -7.782109      34.17786 24.42886 2.125327 10.93393 4.999326 13.49494       5.432337 0.02 
1 1 1 -4  19 29 o 9.877620 3.320118  14.73442       10.82281 0.5436239     156.8  17.53280       11.57761 -4.652078      30.47300 10.60855 3.428033 10.36537 4.732220 0.2431803      5.843400 0.00 
1 1 1 -4  19 30 o 8.842461 4.111400  -10.14443      24.54337 7.955231      133.1  0.000000       0.000000 -10.14443      24.54337 ?        ?        8.842461 4.111400 ?              ?        0.01 
1 1 1 -4  19 31 f 23.53049 2.685590  85.63184       17.33981 10.45627      10.7   0.000000       0.000000 85.63184       17.33981 ?        ?        23.53049 2.685590 ?              ?        0.03 
1 1 1 -4  19 32 o 15.07439 3.508322  38.78642       14.49759 8.179480      -144.8 0.000000       0.000000 38.78642       14.49759 ?        ?        15.07439 3.508322 ?              ?        0.01 
1 1 1 -4  20 1  o 59.24767 1.273066  490.5551       21.07332 84.09732      -14.5  486.4057       41.60856 491.9867       24.43964 58.90932 2.533988 59.33023 1.474375 -0.4209061     2.931702 0.19 
1 1 1 -4  20 2  o 103.8691 1.312976  1507.755       38.10256 67.90756      144.5  1511.326       59.12759 1505.219       49.82824 103.9624 2.035650 103.7667 1.718727 0.1956863      2.664187 0.26 
1 1 1 -4  20 3  o 236.7945 2.348238  7843.387       155.3548 54.44755      -140.7 8528.683       264.6532 7483.094       191.8960 246.6472 3.840520 231.1993 2.970767 15.44791       4.855415 0.45 
1 1 1 -4  20 4  o 153.2040 1.866850  3281.732       79.90799 20.50150      -60.1  3704.857       173.4318 3167.701       90.03391 162.5536 3.818753 150.4978 2.141238 12.05573       4.378101 0.12 
1 1 1 -4  20 5  o 56.60933 1.101186  447.8131       17.41645 43.50949      81.9   394.6991       24.53568 501.7569       24.72660 53.10974 1.655556 59.91428 1.477145 -6.804543      2.218743 0.10 
1 1 1 -4  20 6  o 83.80373 1.209942  981.4915       28.32948 21.44922      127.3  1090.833       45.06281 910.0369       36.42843 88.32526 1.826091 80.68251 1.616033 7.642746       2.438478 0.07 
1 1 1 -4  20 7  o 115.3046 1.570181  1858.618       50.58329 35.86674      -166.0 2083.505       104.9056 1790.494       57.73869 121.9160 3.082305 113.1572 1.826307 8.758835       3.582736 0.17 
1 1 1 -4  20 8  o 89.89342 1.243146  1129.391       31.22200 34.67205      -145.2 1250.184       49.58004 1050.010       40.19233 94.54966 1.876878 86.66051 1.660012 7.889153       2.505656 0.13 
1 1 1 -4  20 9  o 165.8855 1.609248  3847.380       74.58340 53.71452      -17.9  3756.479       124.7850 3897.901       93.02885 163.7845 2.726959 166.9332 1.994638 -3.148682      3.378592 0.35 
1 1 1 -4  20 10 o 81.07978 1.673220  919.2498       37.90324 3.520452      -96.4  995.9190       61.55397 872.4231       48.10519 84.29302 2.616857 78.93036 2.183507 5.362663       3.408173 0.01 
1 1 1 -4  20 11 o 61.80151 1.632726  534.4595       28.16713 27.72157      149.5  552.1000       42.03141 520.0790       37.94931 62.75291 2.401772 60.91843 2.233471 1.834484       3.279772 0.08 
1 1 1 -4  20 12 o 98.42807 2.853474  1358.957       78.38717 52.65010      -109.4 1358.957       78.38717 0.000000       0.000000 98.42807 2.853474 ?        ?        ?              ?        0.23 
1 1 1 -4  20 13 o 37.82619 1.825943  200.6326       19.24004 43.11816      -151.2 205.1039       25.40849 194.6227       29.45733 38.19556 2.393001 37.15077 2.860014 1.044792       3.729093 0.07 
1 1 1 -4  20 14 o 47.99043 1.836321  322.7149       24.57604 39.57594      25.3   389.5829       34.71824 255.5570       34.79343 52.68645 2.364591 42.58339 2.942558 10.10306       3.774909 0.08 
1 1 1 -4  20 15 o 28.27688 2.401257  112.8365       18.79135 67.47375      61.9   121.6874       21.70985 86.39573       37.52328 29.33830 2.678066 24.19258 5.653676 5.145725       6.255884 0.08 
1 1 1 -4  20 16 o 27.03678 2.438908  103.3010       18.22517 65.18616      -146.9 88.72559       20.28018 164.4842       41.55054 24.96403 2.965559 33.82267 4.509260 -8.858639      5.397033 0.07 
1 1 1 -4  20 17 o 34.15160 2.306018  164.2692       21.87412 40.96671      137.3  173.6317       25.93036 141.1665       40.73269 35.06897 2.666507 31.18903 4.830500 3.879936       5.517607 0.06 
1 1 1 -4  20 18 o 50.43682 2.133020  357.2667       29.98969 21.18213      115.1  356.7357       37.12836 358.2635       50.86853 50.32669 2.649901 50.25190 3.647986 0.7478714E-01  4.508856 0.05 
1 1 1 -4  20 19 o 21.95347 6.336307  71.61450       41.01628 38.82029      -71.5  0.000000       0.000000 71.61450       41.01628 ?        ?        21.95347 6.336307 ?              ?        0.04 
1 1 1 -4  20 20 o 31.82604 2.462601  143.3760       21.72691 31.92661      -144.6 139.6960       24.71583 155.8904       45.57822 31.34168 2.853819 32.51124 5.192383 -1.169561      5.924958 0.05 
1 1 1 -4  20 21 o 40.79813 2.282333  235.2020       25.91167 34.17894      59.2   245.9719       30.35082 206.2498       49.76296 41.64993 2.621525 37.43173 4.873980 4.218197       5.534263 0.08 
1 1 1 -4  20 22 o 32.78789 2.430492  152.8363       22.10646 25.54951      -77.8  154.1717       25.00680 148.0606       47.29133 32.85245 2.749653 31.14044 5.643318 1.712004       6.277549 0.06 
1 1 1 -4  20 23 o 49.11566 2.607868  343.9406       35.65800 10.94627      70.5   343.9406       35.65800 0.000000       0.000000 49.11566 2.607868 ?        ?        ?              ?        0.04 
1 1 1 -4  20 24 o 25.07214 3.141492  91.97211       21.52410 22.81717      -178.5 91.97211       21.52410 0.000000       0.000000 25.07214 3.141492 ?        ?        ?              ?        0.04 
1 1 1 -4  20 25 o 56.27845 1.291658  445.7092       20.30955 22.16296      -11.0  463.8346       21.79052 325.7982       56.04712 57.38892 1.359029 46.20896 4.394086 11.17996       4.599452 0.10 
1 1 1 -4  20 26 o 32.16100 1.379502  146.3527       12.36664 18.48775      155.4  148.3451       12.95307 125.8315       41.57061 32.36238 1.436166 27.27557 5.641391 5.086809       5.821329 0.05 
1 1 1 -4  20 27 o 16.55268 1.970143  39.85376       8.932645 8.930004      -151.6 39.59967       9.192834 44.15273       37.81295 16.47583 2.040646 16.13095 6.109958 0.3448772      6.441725 0.01 
1 1 1 -4  20 28 o 6.197730 2.654328  0.5661930      8.195420 6.707354      -90.6  2.422668       8.467226 -26.96525      32.60701 6.643371 2.763013 9.357526 4.466461 -2.714155      5.252001 0.00 
1 1 1 -4  20 29 o 11.73117 4.994820  15.87168       28.71763 10.88384      -154.5 0.000000       0.000000 15.87168       28.71763 ?        ?        11.73117 4.994820 ?              ?        0.01 
1 1 1 -4  21 1  o 146.7718 1.814046  3012.195       74.38781 29.13382      78.4   3187.323       155.2727 2960.027       84.74615 150.7520 3.686560 145.4729 2.085101 5.279114       4.235371 0.18 
1 1 1 -4  21 2  o 72.11992 2.876380  729.5131       57.84161 61.10448      -115.5 0.000000       0.000000 729.5131       57.84161 ?        ?        72.11992 2.876380 ?              ?        0.18 
1 1 1 -4  21 3  o 15.64781 1.749053  34.66241       7.515944 19.32066      166.8  37.62148       10.10758 31.00262       11.24080 16.23878 2.291453 14.63007 2.852560 1.608708       3.658942 0.01 
1 1 1 -4  21 4  o 144.0760 1.600937  2902.050       64.44318 18.20293      15.1   3077.207       104.8824 2795.817       81.68023 148.2731 2.531799 141.3774 2.067883 6.895721       3.268967 0.11 
1 1 1 -4  21 5  o 104.2400 1.324182  1518.759       38.56496 23.86672      -54.6  1587.327       60.80962 1472.626       49.87864 106.5266 2.043165 102.6241 1.739620 3.902496       2.683431 0.11 
1 1 1 -4  21 6  o 169.9776 2.019106  4041.471       95.88742 56.50778      64.2   4184.196       194.2871 3995.512       110.2501 172.6126 4.028659 168.9706 2.335378 3.642075       4.656618 0.38 
1 1 1 -4  21 7  o 83.21554 1.213359  967.8508       28.21009 36.63013      -66.0  1000.274       42.68678 942.7105       37.58803 84.57202 1.806574 82.11063 1.638473 2.461395       2.438915 0.13 
1 1 1 -4  21 8  o 138.6223 1.569300  2686.796       60.77850 57.04465      -54.2  3128.121       147.8038 2596.983       66.67670 149.3019 3.543312 136.2708 1.751300 13.03105       3.952482 0.33 
1 1 1 -4  21 9  o 49.09203 2.173916  337.9312       29.74309 36.41990      152.2  0.000000       0.000000 337.9312       29.74309 ?        ?        49.09203 2.173916 ?              ?        0.08 
1 1 1 -4  21 10 o 41.16634 1.683841  237.4030       19.32576 4.765789      5.4    262.7775       27.06014 210.9875       27.60965 43.26939 2.246092 38.72736 2.566188 4.542034       3.410316 0.01 
1 1 1 -4  21 11 o 82.04247 1.726257  941.4859       39.56898 11.15420      6.1    1096.179       65.30272 851.7388       49.73998 88.41084 2.646697 77.96339 2.285985 10.44744       3.497246 0.04 
1 1 1 -4  21 12 o 65.16209 1.711886  594.3710       31.13898 82.74368      125.7  626.7701       45.93699 566.8275       42.35511 66.84403 2.463956 63.57096 2.388964 3.273075       3.431942 0.22 
1 1 1 -4  21 13 o 62.46991 2.154906  547.0859       37.55427 15.12835      96.1   569.8605       43.73516 483.1591       73.27361 63.72477 2.461098 58.33771 4.531101 5.387058       5.156343 0.04 
1 1 1 -4  21 14 o 70.17437 1.997576  690.0039       39.12465 17.77987      114.3  670.6937       49.09947 723.5929       64.75614 69.11897 2.546901 71.68935 3.241458 -2.570374      4.122348 0.05 
1 1 1 -4  21 15 f 109.5874 2.398335  1683.731       73.43135 8.289399      72.4   1791.890       97.01759 1538.661       112.3584 112.8794 3.079150 104.3921 3.859004 8.487305       4.936910 0.04 
1 1 1 -4  21 16 o 30.91346 2.373181  134.8215       20.34021 19.29970      -75.1  138.3019       23.54699 124.5901       40.37263 31.26449 2.722844 29.18026 5.139753 2.084230       5.816437 0.03 
1 1 1 -4  21 17 o 22.25829 2.961740  70.89993       17.96162 45.50865      3.3    76.98081       20.10576 46.86453       39.97263 23.16725 3.190903 18.67872 6.379793 4.488531       7.133276 0.05 
1 1 1 -4  21 18 o 31.05650 2.456638  136.3680       21.14244 25.79034      169.5  137.4998       24.39728 132.9547       42.36789 31.12436 2.836773 30.04617 5.237334 1.078186       5.956253 0.04 
1 1 1 -4  21 19 o 58.59008 2.124542  482.8286       34.72007 27.73418      162.3  476.8571       42.28251 495.1904       60.83561 58.12551 2.610313 58.92952 3.713886 -0.8040085     4.539459 0.09 
1 1 1 -4  21 20 o 21.84591 6.266372  72.81762       40.23340 26.99494      131.3  0.000000       0.000000 72.81762       40.23340 ?        ?        21.84591 6.266372 ?              ?        0.04 
1 1 1 -4  21 21 o 19.84477 3.225306  57.54541       17.26902 32.93568      -123.2 71.82457       19.31278 0.5891486      38.57130 22.22655 3.202286 13.23785 5.714901 8.988700       6.550934 0.05 
1 1 1 -4  21 22 o 27.42757 2.640992  107.9252       19.98798 15.14673      -56.9  98.98079       22.54344 140.8036       43.22145 26.10838 3.154371 30.31013 5.296575 -4.201750      6.164719 0.03 
1 1 1 -4  21 23 o 16.10989 3.626397  39.18347       15.92739 4.995685      -166.0 39.60759       17.69509 37.37322       36.55759 16.12584 3.957539 16.43983 6.050945 -0.3139915     7.230218 0.01 
1 1 1 -4  21 24 o 27.90962 2.717164  113.1718       20.91963 21.01034      -48.5  137.1179       23.96317 36.45655       42.89120 30.69741 2.825720 16.49249 6.438861 14.20491       7.031617 0.05 
1 1 1 -4  21 25 o 11.03915 4.048893  16.11804       16.34512 22.77253      155.1  16.11804       16.34512 0.000000       0.000000 11.03915 4.048893 ?        ?        ?              ?        0.02 
1 1 1 -4  21 26 o 11.45201 3.998116  19.30225       15.73151 26.45529      50.5   28.56941       17.43717 -21.23609      36.46999 13.39259 4.193316 10.52398 4.932047 2.868611       6.473715 0.03 
1 1 1 -4  21 27 o 13.73792 1.778776  27.49471       6.667247 6.839815      112.8  29.72302       6.783026 -36.11281      36.24015 14.30624 1.732262 9.516237 4.585533 4.789998       4.901821 0.01 
1 1 1 -4  21 28 o 15.42958 5.814023  46.38710       34.13671 4.094212      -32.6  0.000000       0.000000 46.38710       34.13671 ?        ?        15.42958 5.814023 ?              ?        0.01 
1 1 1 -4  21 29 o 9.105651 4.285848  -13.27064      28.06123 1.778286      -148.5 0.000000       0.000000 -13.27064      28.06123 ?        ?        9.105651 4.285848 ?              ?        0.00 
1 1 1 -4  22 1  o 107.3205 1.524166  1610.240       45.70100 17.96761      -167.8 1824.547       98.66532 1551.702       51.56626 114.0558 3.099125 105.3382 1.752140 8.717537       3.560136 0.08 
1 1 1 -4  22 2  o 186.9407 2.160123  4889.753       112.8219 38.52039      35.3   4909.890       223.4333 4882.862       130.7093 186.8866 4.279163 186.7572 2.505062 0.1294556      4.958485 0.30 
1 1 1 -4  22 3  o 33.37544 3.682899  158.2203       33.77177 43.80828      152.7  0.000000       0.000000 158.2203       33.77177 ?        ?        33.37544 3.682899 ?              ?        0.06 
1 1 1 -4  22 4  o 168.0119 1.784497  3947.836       83.76581 45.99084      146.2  4028.343       133.0056 3894.912       107.8394 169.5731 2.807386 166.8168 2.313805 2.756287       3.638009 0.32 
1 1 1 -4  22 5  o 101.4478 1.316401  1438.617       37.31142 6.756546      91.3   1636.060       61.49797 1323.603       46.93712 108.1374 2.035513 97.28561 1.726859 10.85181       2.669337 0.03 
1 1 1 -4  22 6  o 130.7626 1.505632  2390.698       55.00639 55.55300      -43.0  2512.249       87.99736 2312.743       70.47118 133.9621 2.351132 128.5741 1.961766 5.387939       3.062082 0.32 
1 1 1 -4  22 7  f 119.0647 1.432199  1981.984       47.64279 20.28981      -78.3  2144.677       76.76088 1880.038       60.76299 123.7846 2.219538 115.9284 1.876024 7.856148       2.906168 0.11 
1 1 1 -4  22 8  o 81.47294 1.347604  927.9772       30.67514 74.16747      92.6   864.5956       39.09544 1029.494       49.47806 78.61919 1.779863 85.76984 2.064749 -7.150650      2.726005 0.27 
1 1 1 -4  22 9  o 26.52891 1.225099  98.58899       9.055811 11.69185      -83.9  146.8766       18.50611 83.38579       10.38401 32.33021 2.059489 24.37125 1.532786 7.958961       2.567280 0.01 
1 1 1 -4  22 10 o 106.3858 2.333082  1585.074       69.34650 70.60983      -156.8 0.000000       0.000000 1585.074       69.34650 ?        ?        106.3858 2.333082 ?              ?        0.31 
1 1 1 -4  22 11 o 64.87147 1.706366  589.1441       30.90007 74.96943      33.8   634.6000       45.83023 551.2582       41.84041 67.25530 2.443076 62.68307 2.393500 4.572231       3.420155 0.21 
1 1 1 -4  22 12 o 103.4427 3.256008  1504.859       93.98418 69.97894      125.5  0.000000       0.000000 1504.859       93.98418 ?        ?        103.4427 3.256008 ?              ?        0.30 
1 1 1 -4  22 13 o 80.95772 1.790756  917.3461       40.50470 21.07207      -106.7 939.0093       60.58644 899.8387       54.46576 81.77133 2.655461 80.07922 2.437242 1.692108       3.604389 0.08 
1 1 1 -4  22 14 o 7.795588 3.230869  2.135442       11.52029 31.60343      -170.4 7.174818       12.59459 -23.68078      28.50639 9.009860 3.497149 9.640075 4.464524 -0.6302147     5.671157 0.01 
1 1 1 -4  22 15 o 108.6026 3.041811  1660.502       92.20521 27.27696      51.8   1660.502       92.20521 0.000000       0.000000 108.6026 3.041811 ?        ?        ?              ?        0.13 
1 1 1 -4  22 16 o 111.2982 1.987088  1736.312       61.78970 45.48688      -62.7  1730.970       95.77757 1740.120       80.86952 110.8176 3.096495 111.2861 2.600957 -0.4685516     4.043916 0.23 
1 1 1 -4  22 17 o 20.74076 3.077389  61.95407       17.29277 16.33635      -152.8 70.29679       19.35320 28.91316       38.51456 22.08912 3.231503 16.29518 6.167696 5.793943       6.962980 0.02 
1 1 1 -4  22 18 o 26.41768 2.646748  99.31835       19.27239 23.13038      33.9   105.1874       22.01854 80.09366       39.85061 27.13573 2.951776 22.99414 6.102522 4.141582       6.778920 0.03 
1 1 1 -4  22 19 o 34.04107 2.389680  164.1767       22.58323 27.40261      89.1   168.7429       26.11546 150.6387       44.96767 34.43947 2.736615 31.76301 5.250482 2.676464       5.920864 0.06 
1 1 1 -4  22 20 o 24.82703 2.715658  88.43120       18.53004 26.69487      -99.2  94.11100       21.06464 68.99818       38.96345 25.54708 3.008861 21.11617 6.199204 4.430916       6.890818 0.05 
1 1 1 -4  22 21 o 38.70733 4.316329  221.7185       45.88532 9.061692      111.2  0.000000       0.000000 221.7185       45.88532 ?        ?        38.70733 4.316329 ?              ?        0.03 
1 1 1 -4  22 22 f 24.70364 2.813672  88.46413       19.07409 12.81652      135.3  104.5190       21.70463 34.01212       39.97204 26.83288 2.943429 16.33277 6.258902 10.50010       6.916475 0.03 
1 1 1 -4  22 23 o 31.44484 2.432125  142.2909       21.20116 21.20592      -52.1  128.3523       24.15685 189.0241       44.23267 29.64884 2.955562 35.03904 4.631677 -5.390198      5.494340 0.06 
1 1 1 -4  22 24 o 23.56189 2.806195  81.78725       18.11048 9.454872      49.8   78.37491       20.44432 94.22559       39.03263 22.83950 3.299390 23.43164 5.951758 -0.5921459     6.805101 0.02 
1 1 1 -4  22 25 o 15.82716 3.801047  39.79416       16.59617 2.474286      -119.6 38.06072       18.65640 46.36800       36.33146 15.31971 4.223111 16.48004 6.037785 -1.160323      7.368142 0.00 
1 1 1 -4  22 26 o 7.550167 3.459098  -7.868047      16.47164 18.77148      52.6   -7.868047      16.47164 0.000000       0.000000 7.550167 3.459098 ?        ?        ?              ?        0.01 
1 1 1 -4  22 28 o 25.18510 5.238176  119.8349       35.65574 2.742650      -141.4 0.000000       0.000000 119.8349       35.65574 ?        ?        25.18510 5.238176 ?              ?        0.01 
1 1 1 -4  23 1  o 71.28510 1.317334  710.3611       26.23648 58.17420      70.3   881.9087       56.60126 663.4152       29.60959 79.31059 2.557716 68.88063 1.538596 10.42996       2.984827 0.19 
1 1 1 -4  23 2  o 46.14403 1.549106  298.0708       19.94304 13.11155      140.3  0.000000       0.000000 298.0708       19.94304 ?        ?        46.14403 1.549106 ?              ?        0.03 
1 1 1 -4  23 3  o 46.92501 1.112946  307.7587       14.59114 12.54265      -82.3  332.4536       21.20237 285.5410       20.11086 48.73457 1.559177 45.15924 1.596456 3.575333       2.231525 0.03 
1 1 1 -4  23 4  o 62.52811 1.136968  546.4704       19.86252 70.19603      -157.8 589.4471       29.71639 511.7650       26.70414 64.90067 1.640152 60.47408 1.581873 4.426594       2.278688 0.19 
1 1 1 -4  23 5  o 98.47710 1.650617  1356.311       45.41426 63.89455      -152.3 1370.379       54.31592 1323.627       82.78864 98.96243 1.964473 97.09829 3.055549 1.864143       3.632566 0.27 
1 1 1 -4  23 6  o 66.26727 1.278415  613.8947       23.66911 46.12712      16.9   663.8621       31.87443 552.4730       35.33944 68.89449 1.655950 62.79877 2.016793 6.095718       2.609525 0.14 
1 1 1 -4  23 7  o 156.1932 1.700355  3412.611       74.20148 29.61449      25.1   3553.850       118.5699 3321.690       95.13245 159.2376 2.665129 154.0274 2.210650 5.210205       3.462641 0.21 
1 1 1 -4  23 8  o 37.05190 1.078290  192.0502       11.15051 46.32903      -145.9 198.6326       15.68950 185.3323       15.85013 37.65810 1.494179 36.36867 1.563545 1.289436       2.162694 0.08 
1 1 1 -4  23 9  o 83.52654 1.227783  975.3677       28.65213 4.330544      -26.2  1047.481       63.28381 956.7737       32.13439 86.39979 2.624659 82.71746 1.390471 3.682327       2.970227 0.02 
1 1 1 -4  23 10 o 83.72507 1.690116  980.7892       39.53510 12.70772      -115.1 911.7003       59.04473 1036.938       53.22865 80.59053 2.625829 86.01124 2.216877 -5.420708      3.436498 0.05 
1 1 1 -4  23 11 o 78.17355 2.338685  857.2460       51.02156 42.09004      122.5  0.000000       0.000000 857.2460       51.02156 ?        ?        78.17355 2.338685 ?              ?        0.15 
1 1 1 -4  23 12 o 63.23231 2.517517  561.7551       44.38674 17.60927      -136.6 0.000000       0.000000 561.7551       44.38674 ?        ?        63.23231 2.517517 ?              ?        0.05 
1 1 1 -4  23 13 o 129.7617 2.100922  2359.859       76.16707 7.343800      80.7   2322.219       119.5457 2385.580       98.82201 128.3639 3.336173 130.3255 2.714022 -1.961685      4.300694 0.04 
1 1 1 -4  23 14 o 120.6258 2.042393  2039.488       68.83199 45.24856      22.1   1953.644       104.7906 2104.633       91.28681 117.7343 3.188665 122.3918 2.669592 -4.657532      4.158642 0.25 
1 1 1 -4  23 15 o 68.26954 1.867521  653.6859       35.58730 54.92866      -69.5  711.5616       50.96552 598.6180       49.71391 71.10542 2.569672 65.17747 2.736129 5.927940       3.753614 0.19 
1 1 1 -4  23 16 o 124.0414 2.596208  2165.350       89.97398 39.49362      138.8  2221.004       116.0799 2081.595       142.4014 125.2905 3.319027 120.8174 4.225157 4.473038       5.372885 0.25 
1 1 1 -4  23 17 o 62.56784 2.121980  550.8422       37.04029 27.39861      -42.0  589.5306       45.91766 478.7668       62.67337 64.62849 2.547985 57.82264 3.902343 6.805851       4.660526 0.10 
1 1 1 -4  23 18 o 18.32104 3.237193  49.07800       15.96441 45.85189      60.2   53.12841       17.54011 29.52427       38.53870 19.03605 3.423824 16.15512 6.156742 2.880936       7.044717 0.06 
1 1 1 -4  23 19 o 29.59167 2.450785  124.7374       20.08059 29.09948      -147.1 123.8262       22.92466 127.7412       41.62445 29.38958 2.826714 28.97088 5.339187 0.4186954      6.041294 0.06 
1 1 1 -4  23 20 o 14.26229 3.662440  30.52269       14.66863 4.501567      86.1   22.47740       15.96219 74.21172       37.19701 12.51731 4.023381 21.67047 5.958911 -9.153155      7.190008 0.01 
1 1 1 -4  23 21 o 32.69857 2.449687  153.0938       22.21682 1.551365      126.6  170.2325       26.00552 106.7915       42.74427 34.39140 2.728835 25.71057 6.051743 8.680830       6.638534 0.00 
1 1 1 -4  23 22 o 41.78260 2.310322  249.9529       26.86488 10.37000      -171.7 287.7948       32.57019 169.4113       47.51645 44.69030 2.620025 32.63404 5.400198 12.05626       6.002222 0.04 
1 1 1 -4  23 23 o 27.18051 5.488938  122.1839       40.24551 9.051789      129.8  0.000000       0.000000 122.1839       40.24551 ?        ?        27.18051 5.488938 ?              ?        0.02 
1 1 1 -4  23 24 o 25.93312 2.786173  99.84309       19.87086 26.81917      -162.4 113.8384       23.15751 60.76729       38.69497 27.54587 3.060626 18.30142 6.276276 9.244450       6.982769 0.07 
1 1 1 -4  23 25 o 11.24069 4.015957  18.66870       15.94481 24.15865      40.2   11.89756       18.14914 41.57460       33.38094 10.35169 4.141748 15.48214 5.766660 -5.130451      7.099891 0.03 
1 1 1 -4  23 26 o 11.86328 5.076298  14.49286       29.92693 25.28131      -20.3  0.000000       0.000000 14.49286       29.92693 ?        ?        11.86328 5.076298 ?              ?        0.03 
1 1 1 -4  24 1  o 75.33540 1.343546  793.4968       28.27890 47.13524      -177.8 892.0302       57.91229 762.6462       32.40493 79.74149 2.602902 73.84498 1.570650 5.896507       3.040073 0.16 
1 1 1 -4  24 2  f 16.68241 2.140699  39.59685       9.747912 41.91483      157.1  67.33673       16.78190 25.47174       11.97526 21.73306 2.831046 13.21064 3.263793 8.522426       4.320551 0.03 
1 1 1 -4  24 3  o 152.6103 1.671144  3257.847       71.25388 37.24801      -27.1  3566.614       119.2634 3086.457       88.85561 159.5115 2.676112 148.4779 2.141964 11.03365       3.427767 0.25 
1 1 1 -4  24 4  o 41.98850 1.710562  247.0490       20.02487 47.70526      70.0   0.000000       0.000000 247.0490       20.02487 ?        ?        41.98850 1.710562 ?              ?        0.09 
1 1 1 -4  24 5  o 110.0902 1.522950  1695.075       46.84307 48.51014      -77.7  1699.400       64.23033 1690.161       68.46441 110.1738 2.086656 109.8567 2.230630 0.3171539      3.054479 0.24 
1 1 1 -4  24 6  o 124.8435 1.872324  2181.295       65.30668 22.56640      -172.4 2205.637       79.13952 2129.338       115.6225 125.4856 2.257296 123.0493 3.366359 2.436295       4.053117 0.13 
1 1 1 -4  24 7  o 107.0442 1.771562  1603.464       52.98227 50.66145      -32.5  1738.227       92.23060 1537.088       64.72803 111.2387 2.970278 104.7547 2.211607 6.484001       3.703209 0.25 
1 1 1 -4  24 8  o 24.52737 1.243438  84.33027       8.493111 16.41296      127.3  98.75842       10.78187 60.73901       13.78682 26.53227 1.460112 20.67525 2.433263 5.857016       2.837727 0.02 
1 1 1 -4  24 9  o 85.73463 1.352092  1027.988       32.38719 41.52790      66.3   1056.457       64.35593 1018.332       37.47909 86.73217 2.658954 85.31393 1.572382 1.418236       3.089081 0.17 
1 1 1 -4  24 10 o 47.80774 1.128891  319.5585       15.07860 29.72550      -86.5  320.6420       31.04593 319.2240       17.24979 47.76535 2.333442 47.75882 1.293957 0.6534576E-02  2.668197 0.07 
1 1 1 -4  24 11 o 52.97261 1.775224  393.3485       26.23622 32.06546      -122.3 448.9752       36.58751 334.4685       37.64222 56.53230 2.321401 48.71494 2.777187 7.817360       3.619623 0.08 
1 1 1 -4  24 12 o 38.67627 1.955232  210.1373       21.05923 59.84912      20.2   244.2532       26.85281 155.6306       33.94193 41.66128 2.316109 32.98667 3.749326 8.674614       4.407017 0.11 
1 1 1 -4  24 13 o 42.85208 5.615141  267.7427       65.61111 31.13383      123.7  0.000000       0.000000 267.7427       65.61111 ?        ?        42.85208 5.615141 ?              ?        0.07 
1 1 1 -4  24 14 o 29.35676 2.182048  121.6413       17.76914 19.87948      -67.4  114.2967       20.41647 144.5811       36.08222 28.38819 2.603089 31.62672 4.186158 -3.238525      4.929502 0.03 
1 1 1 -4  24 15 o 86.30574 1.867916  1044.951       45.04097 30.86764      -23.7  967.8461       63.19755 1124.544       64.20961 82.81720 2.735048 89.32663 2.575502 -6.509430      3.756820 0.15 
1 1 1 -4  24 16 o 62.76978 1.889471  553.8278       33.09838 78.05538      124.4  598.5062       45.98281 505.7910       47.67966 65.09650 2.533126 59.74135 2.864936 5.355152       3.824210 0.29 
1 1 1 -4  24 17 f 36.39371 2.119208  187.1991       21.45497 35.45489      -75.6  204.1491       26.52636 155.1346       36.48432 37.92283 2.517865 32.58467 4.098001 5.338161       4.809704 0.09 
1 1 1 -4  24 18 o 19.57986 3.251796  56.20306       17.16495 9.281468      -176.4 56.20306       17.16495 0.000000       0.000000 19.57986 3.251796 ?        ?        ?              ?        0.01 
1 1 1 -4  24 19 o 39.97144 2.193517  226.8311       24.40246 6.832420      -33.8  229.1664       28.16926 219.8088       48.84800 40.07228 2.528956 38.29752 4.661141 1.774761       5.303004 0.02 
1 1 1 -4  24 20 o 8.849027 3.501388  6.793091       12.83148 4.934224      -160.8 8.586101       13.63531 -7.083151      37.93235 9.356228 3.636769 12.26498 5.466631 -2.908752      6.565832 0.00 
1 1 1 -4  24 21 o 19.16755 3.192338  54.76064       16.49468 13.36614      105.5  68.78812       18.42029 -2.005206      37.05531 21.54578 3.153363 12.35652 5.460747 9.189265       6.305827 0.02 
1 1 1 -4  24 22 o 18.42884 3.404473  51.67174       16.88351 11.77820      -102.2 66.82110       19.08446 -2.877948      36.21420 21.03520 3.360319 11.96440 5.336455 9.070800       6.306306 0.02 
1 1 1 -4  24 23 o 7.317189 3.215353  -1.603519      12.67686 23.25941      -147.6 1.799720       13.68190 -22.24824      33.69804 8.065958 3.441359 10.05219 4.720461 -1.986234      5.841721 0.02 
1 1 1 -4  24 24 o 13.98755 5.663738  28.28296       34.37897 18.21455      14.0   0.000000       0.000000 28.28296       34.37897 ?        ?        13.98755 5.663738 ?              ?        0.03 
1 1 1 -4  24 25 o 9.673185 3.849945  10.91618       15.59965 5.638444      167.6  12.77794       17.53716 3.859544       34.14257 10.24006 4.079907 11.41388 5.129311 -1.173815      6.554043 0.01 
1 1 1 -4  24 26 o 12.48250 5.200926  23.81421       30.07940 6.292410      -71.4  0.000000       0.000000 23.81421       30.07940 ?        ?        12.48250 5.200926 ?              ?        0.01 
1 1 1 -4  24 27 o 10.18020 4.602200  3.901558       27.95891 7.369550      -138.0 0.000000       0.000000 3.901558       27.95891 ?        ?        10.18020 4.602200 ?              ?        0.01 
1 1 1 -4  25 1  o 49.35907 1.323777  340.9212       18.23897 12.06386      -107.0 452.9856       36.93861 304.7908       20.97408 56.81023 2.332209 46.64828 1.611719 10.16195       2.834932 0.03 
1 1 1 -4  25 2  o 47.56910 1.330620  316.6693       17.66701 37.83660      97.3   316.4406       31.78781 316.7715       21.25150 47.45613 2.405338 47.55776 1.601686 -0.1016350     2.889818 0.08 
1 1 1 -4  25 3  o 57.43461 1.464024  461.6848       23.47354 34.50149      27.6   578.8361       41.30036 405.7825       28.52959 64.23126 2.305161 53.80658 1.900781 10.42468       2.987765 0.09 
1 1 1 -4  25 4  o 96.36159 1.305210  1298.455       35.13945 36.58092      131.0  1439.369       55.82087 1205.961       45.22468 101.3904 1.970557 92.82939 1.743730 8.560966       2.631290 0.17 
1 1 1 -4  25 5  o 38.20528 1.227900  204.3039       13.08979 65.91548      17.7   222.4284       16.95076 177.5291       20.60249 39.84537 1.525469 35.54080 2.083970 4.304569       2.582632 0.12 
1 1 1 -4  25 6  o 66.10661 1.189369  611.0327       21.96708 16.74938      -69.7  648.6281       31.51503 575.5056       30.63590 68.08092 1.656843 64.10216 1.712128 3.978767       2.382543 0.05 
1 1 1 -4  25 7  o 113.7756 1.296477  1810.389       41.21208 43.70845      27.9   1894.165       69.64300 1765.243       51.12446 116.2639 2.143985 112.3111 1.629278 3.952820       2.692809 0.23 
1 1 1 -4  25 8  f 23.44036 1.290203  77.07953       8.416954 30.08122      177.2  69.65164       9.581815 102.1786       17.61344 22.25634 1.550630 26.88793 2.368836 -4.631590      2.831225 0.03 
1 1 1 -4  25 9  o 35.36957 1.247903  175.1884       12.31234 11.99797      167.2  181.4998       22.92348 172.6294       14.59647 35.89891 2.297599 35.09138 1.492207 0.8075218      2.739642 0.02 
1 1 1 -4  25 10 o 97.80728 1.328984  1338.318       36.31630 35.56207      86.3   1468.766       81.61456 1306.113       40.55223 102.1522 2.862448 96.60363 1.502486 5.548531       3.232812 0.17 
1 1 1 -4  25 11 o 91.37984 1.810624  1169.923       46.22634 30.27792      -55.8  1193.002       71.04105 1152.975       60.87734 92.05649 2.765265 90.58214 2.407618 1.474350       3.666512 0.14 
1 1 1 -4  25 12 o 77.01743 2.166357  833.2527       46.56915 17.70202      -50.0  853.0719       56.56916 791.5789       82.02903 77.83283 2.605065 74.58344 3.950629 3.249397       4.732212 0.08 
1 1 1 -4  25 13 o 58.39396 1.824475  478.6480       29.72922 36.52044      86.7   470.7460       39.30186 489.2169       45.45256 57.79966 2.439239 58.85156 2.772118 -1.051899      3.692496 0.12 
1 1 1 -4  25 14 o 43.20430 1.927282  262.6020       23.20538 16.55193      -92.9  261.8226       28.99001 263.9920       38.71533 43.05306 2.419831 43.04439 3.243109 0.8670807E-02  4.046398 0.04 
1 1 1 -4  25 15 o 23.68104 5.066059  84.52059       32.50465 22.54247      -177.9 0.000000       0.000000 84.52059       32.50465 ?        ?        23.68104 5.066059 ?              ?        0.04 
1 1 1 -4  25 16 o 25.07492 2.256059  89.45196       15.63642 33.11636      96.4   80.41831       17.74993 120.7534       33.04054 23.66050 2.735427 28.58986 4.266829 -4.929359      5.068371 0.06 
1 1 1 -4  25 17 o 20.15662 2.742021  58.80936       15.04184 30.95465      -137.4 62.06590       16.89035 46.32668       33.06850 20.64419 3.017531 17.64228 5.799860 3.001915       6.537879 0.05 
1 1 1 -4  25 18 o 10.70900 3.483901  16.17380       11.94638 48.21333      -47.8  14.06891       12.96791 27.97699       30.70825 10.35893 3.629037 14.82187 5.528969 -4.462938      6.613578 0.04 
1 1 1 -4  25 19 o 34.64708 2.122323  170.9921       20.44562 18.11341      78.4   171.3019       24.50855 170.2831       37.07772 34.52888 2.558712 33.76450 4.008584 0.7643776      4.755602 0.06 
1 1 1 -4  25 20 f 18.31686 3.348089  50.49300       16.50281 11.01909      20.9   50.49300       16.50281 0.000000       0.000000 18.31686 3.348089 ?        ?        ?              ?        0.02 
1 1 1 -4  25 21 o 6.575052 2.973991  -5.348447      11.69371 13.79347      -153.1 -1.472394      12.49069 -32.84718      33.26962 7.333236 3.207868 9.531735 4.538989 -2.198499      5.558133 0.01 
1 1 1 -4  25 22 o 15.04502 3.638436  35.74347       15.12477 24.49561      83.1   33.55378       16.83682 44.89752       34.42513 14.45424 4.022386 16.24397 5.888428 -1.789722      7.131142 0.04 
1 1 1 -4  25 23 o 25.91813 2.743950  100.5802       19.56826 3.819803      -62.0  121.5919       23.03588 46.11974       37.08648 28.37756 2.948416 16.04529 6.056939 12.33227       6.736443 0.01 
1 1 1 -4  25 24 o 15.00342 3.870592  37.47639       16.33185 18.54747      61.7   44.59196       18.61031 13.63731       34.06382 16.24479 4.100645 12.17460 5.312156 4.070194       6.710759 0.03 
1 1 1 -4  25 25 o 11.91964 5.136400  17.59998       31.04670 14.34577      -58.3  0.000000       0.000000 17.59998       31.04670 ?        ?        11.91964 5.136400 ?              ?        0.02 
1 1 1 -4  25 26 o 11.29964 4.897537  15.98054       28.55226 22.50772      -144.4 0.000000       0.000000 15.98054       28.55226 ?        ?        11.29964 4.897537 ?              ?        0.03 
1 1 1 -4  26 1  o 110.4110 1.569214  1705.912       48.40671 15.57595      -94.0  1836.578       98.12609 1663.886       55.64931 114.2405 3.077154 109.0090 1.827202 5.231476       3.578763 0.08 
1 1 1 -4  26 2  o 113.3743 1.793000  1799.701       56.79444 73.03516      19.0   1980.380       103.2369 1721.286       68.01125 118.6163 3.117859 110.8137 2.196729 7.802544       3.814009 0.38 
1 1 1 -4  26 3  o 32.01159 1.249884  143.5308       11.15713 31.69331      -108.2 158.3511       14.45043 121.6551       17.55632 33.60402 1.543262 29.38309 2.153536 4.220934       2.649410 0.05 
1 1 1 -4  26 4  o 16.10345 1.694494  36.70196       7.509656 13.52380      -34.1  43.85986       8.586221 13.40652       15.48976 17.61072 1.769009 10.80622 3.945025 6.804504       4.323496 0.01 
1 1 1 -4  26 5  o 73.85963 1.411696  763.2460       29.13125 29.31300      -150.7 806.8567       51.86699 743.1492       35.20934 75.78358 2.452887 72.85262 1.729824 2.930962       3.001491 0.11 
1 1 1 -4  26 6  o 91.50150 1.513108  1171.765       38.68201 63.57821      117.3  1479.651       79.40519 1075.965       44.29305 102.5623 2.773635 87.64658 1.808797 14.91569       3.311313 0.28 
1 1 1 -4  26 7  o 99.10445 1.228268  1373.783       34.00925 22.58626      -149.8 1523.595       58.08283 1295.624       41.95303 104.2603 1.993966 96.20649 1.560803 8.053848       2.532194 0.11 
1 1 1 -4  26 8  o 61.53715 1.098617  529.5646       18.88837 23.12607      -83.7  661.4896       30.55778 447.9937       24.02845 68.73618 1.591203 56.55159 1.522177 12.18458       2.202033 0.08 
1 1 1 -4  26 9  o 85.39380 1.611084  1021.220       38.43752 54.21841      -66.1  0.000000       0.000000 1021.220       38.43752 ?        ?        85.39380 1.611084 ?              ?        0.25 
1 1 1 -4  26 10 o 72.66113 1.405047  739.0973       28.52357 41.41396      126.0  660.9541       48.38478 780.7190       35.31207 68.50474 2.532360 74.64345 1.693248 -6.138710      3.046299 0.18 
1 1 1 -4  26 11 o 61.34918 1.801050  528.2540       30.83719 33.46426      -96.6  618.7493       44.12995 441.8986       43.10874 66.28623 2.386760 55.92212 2.767722 10.36411       3.654710 0.12 
1 1 1 -4  26 12 o 53.15393 1.803129  396.8917       26.73892 26.34421      -14.2  390.5378       35.20597 405.5531       41.10469 52.61314 2.401363 53.53408 2.757504 -0.9209366     3.656552 0.09 
1 1 1 -4  26 13 o 9.584513 3.340457  11.73012       10.97913 30.87916      74.3   9.038705       11.81826 28.68934       29.66645 9.150854 3.426664 15.10233 5.467469 -5.951472      6.452538 0.02 
1 1 1 -4  26 14 o 17.19960 2.742054  42.92189       12.73456 19.69511      -155.2 29.77253       13.99593 106.1661       30.69446 14.15446 3.546728 26.81025 4.238506 -12.65579      5.526682 0.03 
1 1 1 -4  26 15 o 13.97723 3.109605  28.95712       11.83000 17.74749      -85.0  32.92357       12.87788 7.517045       29.94032 14.90573 3.188726 12.42396 5.183665 2.481770       6.085915 0.02 
1 1 1 -4  26 16 f 14.55876 5.540232  25.14744       31.17817 16.20369      67.2   0.000000       0.000000 25.14744       31.17817 ?        ?        14.55876 5.540232 ?              ?        0.02 
1 1 1 -4  26 17 o 33.76715 2.110549  162.1567       19.81179 12.85896      166.5  193.2637       24.54420 103.9905       33.56256 36.78270 2.401462 26.01108 4.794959 10.77162       5.362709 0.04 
1 1 1 -4  26 18 o 38.42136 2.049827  210.1101       21.92432 8.704381      -9.0   221.9095       27.09939 187.7543       37.30135 39.32218 2.479291 35.50990 3.819794 3.812279       4.553868 0.03 
1 1 1 -4  26 19 o 29.09980 2.178256  121.5776       17.58113 20.06479      -4.7   127.9512       21.32763 108.0630       31.05652 29.69131 2.597123 26.39064 4.364459 3.300674       5.078735 0.06 
1 1 1 -4  26 20 o 8.090937 3.256817  5.320339       11.29353 25.59063      169.6  2.129338       12.73856 17.04007       24.41270 7.919691 3.347356 12.18279 4.826699 -4.263102      5.873825 0.02 
1 1 1 -4  26 21 o 26.64449 2.912006  106.2759       21.32503 16.10104      27.2   106.2759       21.32503 0.000000       0.000000 26.64449 2.912006 ?        ?        ?              ?        0.05 
1 1 1 -4  26 22 o 6.012615 2.793784  -8.342649      11.30386 14.36735      65.8   -21.29338      13.61061 20.45084       20.29447 5.619514 2.732054 11.88114 4.481558 -6.261623      5.248664 0.01 
1 1 1 -4  26 23 o 14.87221 3.205574  35.20786       12.92675 17.00376      152.0  20.49130       17.37032 53.47425       19.35223 11.47840 4.179591 17.89334 3.974432 -6.414937      5.767590 0.03 
1 1 1 -4  26 24 o 9.598590 4.483660  -9.705197      29.73237 3.965271      -116.2 0.000000       0.000000 -9.705197      29.73237 ?        ?        9.598590 4.483660 ?              ?        0.00 
1 1 1 -4  26 25 o 11.64278 4.898620  20.54859       27.08204 4.270605      -175.5 0.000000       0.000000 20.54859       27.08204 ?        ?        11.64278 4.898620 ?              ?        0.01 
1 1 1 -4  27 1  o 40.83490 1.409963  233.6189       16.06194 41.70526      -29.2  290.8503       29.05530 208.4325       19.27486 45.46835 2.294624 38.53172 1.795386 6.936634       2.913539 0.09 
1 1 1 -4  27 2  o 49.04193 1.389351  336.8198       19.01746 29.47483      110.1  394.5482       34.39026 311.3904       22.82493 52.96814 2.329557 47.11897 1.736787 5.849174       2.905730 0.08 
1 1 1 -4  27 3  o 35.76151 1.220173  179.0992       12.17338 41.40104      -93.2  188.1265       15.76842 165.7818       19.15228 36.62593 1.544417 34.32949 2.005571 2.296448       2.531312 0.08 
1 1 1 -4  27 4  o 69.46429 1.382265  675.2531       26.82649 46.37871      102.8  732.9506       47.93513 648.9417       32.37041 72.20841 2.379297 68.04533 1.704044 4.163078       2.926572 0.18 
1 1 1 -4  27 5  o 60.22046 1.207150  507.3169       20.31028 37.42869      -136.5 557.9133       28.43688 454.6310       29.01809 63.09669 1.614438 56.92721 1.826841 6.169479       2.437983 0.13 
1 1 1 -4  27 6  o 49.18254 1.354672  338.8013       18.59697 36.24842      -84.9  391.3016       31.39015 310.4084       23.08433 52.76021 2.133895 47.03147 1.759886 5.728745       2.765991 0.11 
1 1 1 -4  27 7  o 43.76405 1.175023  268.1532       14.35428 36.51526      -77.3  329.6093       20.03284 203.3056       20.57819 48.49405 1.480308 38.02152 1.943615 10.47252       2.443143 0.10 
1 1 1 -4  27 8  o 30.96398 2.498607  135.7737       21.43210 27.42007      135.3  0.000000       0.000000 135.7737       21.43210 ?        ?        30.96398 2.498607 ?              ?        0.05 
1 1 1 -4  27 9  o 43.51334 1.239854  265.2413       15.05778 27.61976      -13.0  332.1003       29.23851 241.1080       17.56641 48.56383 2.160329 41.45506 1.519252 7.108765       2.641051 0.08 
1 1 1 -4  27 10 o 33.84001 1.945662  161.3760       18.31783 11.41648      41.8   180.5640       22.35994 122.2185       31.94201 35.75127 2.249968 28.97331 4.057009 6.777962       4.639146 0.03 
1 1 1 -4  27 11 o 26.94376 2.415441  103.2013       17.99028 15.70557      139.2  103.2013       17.99028 0.000000       0.000000 26.94376 2.415441 ?        ?        ?              ?        0.03 
1 1 1 -4  27 12 o 22.71258 2.300395  73.53035       14.39647 32.73209      112.0  79.53984       16.41577 53.51209       29.96096 23.58395 2.530892 18.78946 5.413138 4.794489       5.975574 0.06 
1 1 1 -4  27 13 f 33.27907 1.926589  156.5381       17.83654 34.93721      -58.6  147.9078       21.37348 176.3360       32.37230 32.24342 2.389577 34.93102 3.358382 -2.687595      4.121747 0.10 
1 1 1 -4  27 14 f 36.39039 1.918586  187.3010       19.43756 15.80697      128.4  180.0102       23.38044 203.6172       34.97631 35.55853 2.366887 37.47792 3.376482 -1.919399      4.123444 0.05 
1 1 1 -4  27 15 o 35.88352 1.982697  182.5783       19.80025 18.80442      -1.7   203.1942       24.21202 140.9529       34.40397 37.76484 2.305725 30.75111 4.106987 7.013727       4.709959 0.06 
1 1 1 -4  27 16 o 8.892725 3.204428  9.829690       10.17575 14.06083      18.9   12.88297       10.91825 -10.35609      28.07323 9.750576 3.334179 10.24095 4.622322 -0.4903717     5.699351 0.01 
1 1 1 -4  27 17 o 28.99178 2.160148  120.3493       17.37147 11.40097      67.2   136.5832       20.61357 80.57006       32.26790 30.80434 2.414418 22.36505 5.253901 8.439287       5.782118 0.03 
1 1 1 -4  27 18 o 10.72576 4.645856  2.085953       25.66013 12.02009      -127.7 0.000000       0.000000 2.085953       25.66013 ?        ?        10.72576 4.645856 ?              ?        0.01 
1 1 1 -4  27 19 o 7.873805 3.191672  4.756627       10.93106 22.31290      169.6  0.5064577      12.59852 17.70042       21.98605 7.615135 3.276646 11.91396 4.621621 -4.298821      5.665314 0.02 
1 1 1 -4  27 20 o 28.98808 2.076205  121.8573       16.70379 5.434219      101.9  144.7377       22.90223 95.85283       24.41580 31.25756 2.647353 24.77688 3.635117 6.480682       4.496949 0.02 
1 1 1 -4  27 21 o 26.07644 2.213355  99.79667       15.97318 6.345456      -50.1  135.9530       22.48943 62.98965       22.69090 30.12342 2.700798 19.40261 4.299018 10.72082       5.076993 0.02 
1 1 1 -4  27 22 o 13.27579 3.410278  28.69100       12.71530 2.148235      -53.8  47.80029       17.82144 8.876544       18.14728 16.92932 3.854529 9.699714 4.040454 7.229608       5.584144 0.00 
1 1 1 -4  27 23 o 8.048502 3.556885  0.4443918      15.72110 4.131582      -173.1 0.4443918      15.72110 0.000000       0.000000 8.048502 3.556885 ?        ?        ?              ?        0.00 
1 1 1 -4  27 24 o 11.25070 4.798557  17.65918       26.58609 10.37500      -6.4   0.000000       0.000000 17.65918       26.58609 ?        ?        11.25070 4.798557 ?              ?        0.02 
1 1 1 -4  28 1  o 50.59709 1.385379  358.6978       19.56572 28.82492      100.9  437.1349       36.27670 326.5207       23.23489 55.71384 2.335707 48.23183 1.727021 7.482006       2.904845 0.09 
1 1 1 -4  28 2  o 10.58759 3.532892  15.03327       12.25704 36.54649      -118.4 15.56422       12.91729 10.23419       38.83509 10.80168 3.627150 14.34933 5.938136 -3.547646      6.958281 0.02 
1 1 1 -4  28 3  o 37.27639 1.447887  194.8931       15.05056 18.49257      -155.2 244.0622       23.31033 159.7419       19.70938 41.64921 2.009156 33.66085 2.106296 7.988361       2.910875 0.04 
1 1 1 -4  28 4  o 48.01745 1.181636  322.6541       15.85236 17.63462      113.1  368.6904       21.79274 270.9214       23.10172 51.27689 1.522863 43.90054 1.887904 7.376354       2.425550 0.05 
1 1 1 -4  28 5  o 42.26362 1.180445  250.1758       13.92508 13.10266      -108.6 289.9610       18.91246 203.0701       20.57899 45.46897 1.490767 37.98357 1.945660 7.485401       2.451118 0.04 
1 1 1 -4  28 6  o 99.58087 1.256891  1388.329       34.96909 63.63841      29.1   1601.539       60.03881 1278.866       43.01913 106.7702 2.012664 95.50654 1.612196 11.26363       2.578758 0.39 
1 1 1 -4  28 7  o 35.82230 1.224740  179.8784       12.23965 30.95360      -179.8 240.4686       16.45691 104.8753       18.30996 41.40150 1.424850 27.17131 2.437820 14.23020       2.823679 0.08 
1 1 1 -4  28 8  o 15.44415 1.680001  33.86657       7.132418 23.92551      1.6    34.48954       8.633004 32.52696       12.65947 15.52897 2.039010 14.86574 3.146262 0.6632280      3.749204 0.03 
1 1 1 -4  28 9  o 11.75142 2.881354  20.35700       9.386292 29.71629      -157.9 20.10935       10.10779 21.90827       25.29775 11.68430 3.060446 13.57525 5.026982 -1.890951      5.885311 0.03 
1 1 1 -4  28 10 f 38.63269 1.485615  209.7754       16.00523 23.25213      94.2   265.8330       25.90376 175.1591       20.35569 43.35990 2.144934 35.18892 2.079745 8.170975       2.987655 0.08 
1 1 1 -4  28 11 o 6.858896 2.796089  2.649817       8.445524 35.63441      174.8  1.564443       8.933004 11.78806       25.92024 6.804084 2.834579 12.22323 4.929118 -5.419148      5.686039 0.02 
1 1 1 -4  28 12 o 54.80215 2.360858  426.6314       36.06272 23.14825      -12.4  426.6314       36.06272 0.000000       0.000000 54.80215 2.360858 ?        ?        ?              ?        0.12 
1 1 1 -4  28 13 o 38.69547 2.311797  213.3157       24.87918 28.11681      -17.4  213.3157       24.87918 0.000000       0.000000 38.69547 2.311797 ?        ?        ?              ?        0.11 
1 1 1 -4  28 14 o 29.66755 2.000451  125.2138       16.48443 33.99751      149.8  127.3019       19.49175 119.9693       30.89065 29.81107 2.359480 28.28373 4.022391 1.527336       4.663344 0.10 
1 1 1 -4  28 15 o 54.04696 1.820807  413.9921       27.45526 2.420891      125.2  434.8432       36.49627 386.8082       41.67160 55.11784 2.375562 51.67545 2.897934 3.442387       3.747174 0.01 
1 1 1 -4  28 16 o 25.46252 2.174698  93.24774       15.32280 21.14005      -26.9  104.1752       17.88629 63.11025       29.70392 26.83736 2.411119 19.61367 5.297075 7.223692       5.820008 0.06 
1 1 1 -4  28 17 o 16.63836 2.773842  41.30158       12.44075 24.27309      127.7  44.87842       14.12756 28.94889       26.25416 17.25658 3.041312 14.02633 5.133581 3.230251       5.966845 0.05 
1 1 1 -4  28 18 o 5.506565 2.572591  -8.517159      9.794248 11.32360      -173.4 -12.58697      11.26540 4.083902       19.82272 5.606182 2.661511 9.697099 4.139922 -4.090917      4.921646 0.01 
1 1 1 -4  28 19 o 20.15303 2.462085  60.33575       13.57540 12.02149      -100.5 71.82457       17.67754 43.82072       21.19453 21.72133 2.992315 16.08646 4.526275 5.634865       5.425966 0.03 
1 1 1 -4  28 20 o 8.148706 3.679615  -4.381893      17.81315 7.095815      42.1   0.000000       0.000000 -4.381893      17.81315 ?        ?        8.148706 3.679615 ?              ?        0.01 
1 1 1 -4  28 21 o 16.69550 2.808073  43.27910       12.63398 6.970248      -143.2 56.77597       17.29022 27.81747       18.50597 18.74792 3.427184 12.74167 4.341151 6.006248       5.530930 0.02 
1 1 1 -4  28 22 o 7.511456 3.127609  4.379900       10.86704 12.33962      -56.0  10.72499       14.57886 -3.553422      16.30168 9.263497 3.710139 7.694949 3.492816 1.568548       5.095575 0.01 
1 1 1 -4  28 23 o 14.54142 5.381422  45.64231       28.98283 11.90944      57.0   0.000000       0.000000 45.64231       28.98283 ?        ?        14.54142 5.381422 ?              ?        0.03 
1 1 1 -4  29 1  f 15.92740 3.091397  37.18821       13.26035 3.512452      62.6   0.000000       0.000000 37.18821       13.26035 ?        ?        15.92740 3.091397 ?              ?        0.00 
1 1 1 -4  29 2  o 13.16323 2.589486  25.31023       9.183875 17.92389      -85.0  24.25344       12.61064 26.50369       13.40132 12.82777 3.445796 13.39225 3.531725 -0.5644751     4.934226 0.02 
1 1 1 -4  29 3  o 20.80335 6.182943  65.80895       38.56354 13.81170      -138.0 0.000000       0.000000 65.80895       38.56354 ?        ?        20.80335 6.182943 ?              ?        0.02 
1 1 1 -4  29 4  o 14.21726 3.646127  30.00033       14.55124 19.95634      65.8   0.000000       0.000000 30.00033       14.55124 ?        ?        14.21726 3.646127 ?              ?        0.02 
1 1 1 -4  29 5  o 10.72588 1.883797  16.64692       5.439309 21.60694      -73.8  14.22622       5.831777 32.83735       15.08202 9.857422 2.175843 14.85529 3.658424 -4.997868      4.256567 0.02 
1 1 1 -4  29 6  o 41.10054 1.204272  236.8854       13.81384 6.476162      -50.0  295.1047       18.70384 167.0191       20.48947 45.83815 1.462341 34.35015 2.145684 11.48800       2.596613 0.02 
1 1 1 -4  29 7  o 62.54783 1.625697  550.1047       28.38536 49.74261      172.4  550.1047       28.38536 0.000000       0.000000 62.54783 1.625697 ?        ?        ?              ?        0.27 
1 1 1 -4  29 8  o 9.855928 1.803271  14.09729       4.782644 31.70484      -5.0   17.10881       5.308851 1.125195       11.01825 10.88165 1.809742 7.401129 3.119866 3.480524       3.606762 0.03 
1 1 1 -4  29 9  o 29.11831 1.412049  119.3436       11.45328 10.53692      123.9  164.2741       19.33157 95.04221       14.21715 34.04575 2.041706 25.87619 1.981610 8.169559       2.845232 0.03 
1 1 1 -4  29 10 o 28.51127 1.543840  114.6766       12.25199 6.395280      -52.7  0.000000       0.000000 114.6766       12.25199 ?        ?        28.51127 1.543840 ?              ?        0.02 
1 1 1 -4  29 11 o 18.08834 2.429838  47.35987       11.96937 15.67534      -49.1  51.31418       13.57395 33.53773       25.37806 18.77859 2.661715 15.12686 5.084078 3.651728       5.738691 0.03 
1 1 1 -4  29 12 o 10.80461 3.089790  17.30278       9.796098 28.52784      13.9   20.30032       10.73248 2.338440       23.97985 11.65273 3.199478 10.62021 4.544189 1.032520       5.557546 0.03 
1 1 1 -4  29 13 o 42.04326 2.345881  253.2289       27.44655 20.90071      -171.9 253.2289       27.44655 0.000000       0.000000 42.04326 2.345881 ?        ?        ?              ?        0.09 
1 1 1 -4  29 14 o 37.69384 1.889695  202.3106       19.83744 5.315617      176.9  228.9754       25.52325 161.6251       31.52723 39.92965 2.297561 32.93456 3.478790 6.995094       4.169025 0.02 
1 1 1 -4  29 15 o 28.92209 2.380426  121.2672       19.06502 25.73470      -93.2  121.2672       19.06502 0.000000       0.000000 28.92209 2.380426 ?        ?        ?              ?        0.09 
1 1 1 -4  29 16 o 28.04196 2.068239  113.4789       16.08989 24.57820      79.3   154.5536       20.68686 50.58095       25.59912 32.63857 2.282969 17.34689 5.005473 15.29167       5.501518 0.09 
1 1 1 -4  29 17 o 28.04679 1.960204  113.6851       15.26344 16.30648      -60.5  129.7846       20.31794 92.82986       23.12500 29.69143 2.471672 24.47231 3.480163 5.219130       4.268571 0.06 
1 1 1 -4  29 18 o 27.43688 1.998670  109.4756       15.21591 25.05536      -129.3 120.3315       20.06162 94.77273       23.34729 28.42727 2.553088 24.55413 3.502465 3.873138       4.334226 0.10 
1 1 1 -4  29 19 f 18.77663 2.552608  53.34726       13.04455 31.33341      44.1   84.98254       18.02646 18.57130       18.90010 23.60043 2.787619 11.25792 4.306386 12.34250       5.129890 0.09 
1 1 1 -4  29 20 o 14.24508 3.051776  32.49546       11.78022 5.882854      48.1   34.39406       15.68178 30.03640       17.84694 14.17604 3.857410 13.08742 4.258276 1.088623       5.745652 0.01 
1 1 1 -4  29 21 o 7.200895 3.317105  -6.106599      15.43382 20.62827      -146.0 0.000000       0.000000 -6.106599      15.43382 ?        ?        7.200895 3.317105 ?              ?        0.02 
1 1 1 -4  29 22 o 10.71003 4.763994  12.29478       28.65974 13.88878      12.7   0.000000       0.000000 12.29478       28.65974 ?        ?        10.71003 4.763994 ?              ?        0.02 
1 1 1 -4  29 23 o 6.666787 3.306493  -38.53815      23.37903 12.40740      109.2  0.000000       0.000000 -38.53815      23.37903 ?        ?        6.666787 3.306493 ?              ?        0.01 
1 1 1 -4  30 1  o 48.73542 1.357747  333.5613       18.46932 24.20838      20.1   393.0204       33.51006 307.6183       22.13482 52.65604 2.283230 46.72984 1.698219 5.926197       2.845538 0.11 
1 1 1 -4  30 2  o 17.93377 1.991861  45.91294       9.812104 32.35278      -133.0 58.07458       14.18962 34.76880       13.58307 20.06442 2.591721 15.29612 3.277022 4.768296       4.178025 0.06 
1 1 1 -4  30 3  o 7.412180 2.716233  6.337792       7.353618 22.00590      119.4  10.19600       8.930840 -1.785290      12.95866 8.796875 3.015283 7.547543 3.285090 1.249332       4.459119 0.01 
1 1 1 -4  30 4  o 54.02896 1.140117  409.1799       17.21024 15.25101      -3.8   477.5195       25.19773 349.4231       23.56239 58.26264 1.549338 49.79730 1.696044 8.465343       2.297174 0.08 
1 1 1 -4  30 5  o 61.40873 1.617198  530.9214       27.72209 23.16550      11.8   530.9214       27.72209 0.000000       0.000000 61.40873 1.617198 ?        ?        ?              ?        0.14 
1 1 1 -4  30 6  o 46.60720 1.261640  305.0697       16.41345 25.53895      -70.5  370.5254       21.32315 209.8936       25.71237 51.31556 1.488850 38.36860 2.410771 12.94696       2.833459 0.12 
1 1 1 -4  30 7  o 27.58866 1.274667  107.0830       9.798573 29.95383      59.4   132.6563       12.24442 61.54078       16.33997 30.68624 1.432133 20.52939 2.932007 10.15685       3.263077 0.09 
1 1 1 -4  30 8  o 28.87758 1.405264  117.5274       11.30378 51.66404      -104.9 159.2706       18.85572 94.10933       14.12295 33.48037 2.025246 25.71546 1.980972 7.764906       2.832997 0.16 
1 1 1 -4  30 9  o 27.50875 1.330563  106.6234       10.19594 32.89191      99.6   112.9408       17.36319 103.2985       12.59643 28.10184 2.229751 27.00707 1.677680 1.094772       2.790411 0.10 
1 1 1 -4  30 10 o 13.15089 1.787912  24.89361       6.399225 30.59695      -17.8  25.53296       10.48393 24.51397       8.078753 13.05419 2.944832 12.92541 2.322482 0.1287766      3.750461 0.05 
1 1 1 -4  30 11 o 20.91344 2.265522  63.14187       13.02632 17.60086      156.2  66.30548       15.24514 54.58421       25.07366 21.32647 2.613134 18.51425 4.805849 2.812223       5.470343 0.04 
1 1 1 -4  30 12 o 15.16370 5.034585  35.82389       24.89808 10.51459      -111.6 0.000000       0.000000 35.82389       24.89808 ?        ?        15.16370 5.034585 ?              ?        0.02 
1 1 1 -4  30 13 o 20.67668 2.315284  62.23124       13.14566 5.744816      -58.3  68.11971       15.26910 45.36636       25.84067 21.53926 2.589149 16.61878 5.088312 4.920477       5.709169 0.02 
1 1 1 -4  30 14 o 6.063806 2.600976  0.1212337      7.891694 15.64916      23.6   -4.627252      8.462035 31.82743       21.86600 5.503656 2.505332 14.14052 4.718703 -8.636864      5.342551 0.01 
1 1 1 -4  30 15 o 19.63446 2.332209  56.76345       12.54407 2.411178      -117.7 74.24991       15.22700 19.83351       22.12853 22.42161 2.471693 12.06949 4.648730 10.35212       5.264975 0.01 
1 1 1 -4  30 16 o 29.27060 2.152259  125.2008       17.47791 6.257695      88.3   145.2151       20.96798 79.63532       31.63764 31.36162 2.411530 20.95616 5.377315 10.40546       5.893300 0.03 
1 1 1 -4  30 17 o 20.83866 2.887294  66.63013       16.35907 15.57796      -40.3  66.63013       16.35907 0.000000       0.000000 20.83866 2.887294 ?        ?        ?              ?        0.05 
1 1 1 -4  30 18 o 6.381028 2.775970  -0.9126749E-02 9.243542 8.186972      41.2   -2.188539      11.23356 4.560595       16.26645 6.657627 2.970646 8.748461 3.742963 -2.090834      4.778546 0.01 
1 1 1 -4  30 19 o 10.60239 3.233212  18.34851       10.44698 9.279184      94.3   25.81941       13.26631 6.152524       16.95009 12.33313 3.616347 8.957934 3.826393 3.375195       5.264907 0.02 
1 1 1 -4  30 20 o 8.244414 3.271309  8.365479       11.22995 17.50287      -155.3 -1.372898      16.06895 17.66244       15.70055 7.784986 3.506948 10.44145 3.941094 -2.656462      5.275501 0.02 
1 1 1 -4  30 21 o 16.56450 5.397750  62.18048       28.67057 7.056418      35.4   0.000000       0.000000 62.18048       28.67057 ?        ?        16.56450 5.397750 ?              ?        0.02 
1 1 1 -4  30 22 o 8.373806 3.964311  -8.893566      24.65744 2.768657      28.4   0.000000       0.000000 -8.893566      24.65744 ?        ?        8.373806 3.964311 ?              ?        0.00 
1 1 1 -4  31 1  f 72.76469 1.395998  744.5161       28.38025 6.023150      -80.7  892.2212       55.91151 693.2516       32.93910 79.02596 2.535614 70.11147 1.681558 8.914482       3.042528 0.05 
1 1 1 -4  31 2  o 48.69361 1.390920  333.6798       18.90339 10.61801      -13.8  458.3328       34.58788 280.5879       22.57289 56.77904 2.184419 44.53071 1.818155 12.24833       2.842072 0.06 
1 1 1 -4  31 3  o 36.89183 1.386230  191.6606       14.26275 15.30348      92.7   278.8191       24.81431 148.6598       17.42954 44.32197 2.009106 32.35559 1.936951 11.96638       2.790750 0.06 
1 1 1 -4  31 4  o 10.36287 1.940016  15.67910       5.410507 9.652290      3.7    15.60097       5.809054 16.19057       14.86331 10.30868 2.088584 11.02374 3.883356 -0.7150669     4.409380 0.01 
1 1 1 -4  31 5  o 20.57478 1.697987  60.16458       9.673875 11.12609      -157.9 66.82110       12.71933 51.03020       14.89980 21.58759 2.136875 18.60210 2.966426 2.985493       3.655943 0.03 
1 1 1 -4  31 6  o 33.13105 1.217949  154.4408       11.25473 13.60266      -170.3 202.8026       14.90157 90.21913       17.17202 37.92804 1.408692 24.99404 2.492276 12.93400       2.862840 0.05 
1 1 1 -4  31 7  f 19.71819 1.396915  55.02628       7.645875 34.39397      113.0  56.30084       8.361095 48.51804       18.89365 19.92426 1.513319 17.76717 3.912204 2.157087       4.194696 0.08 
1 1 1 -4  31 8  o 7.645103 2.479452  8.173100       6.053447 37.33353      -61.2  11.16040       7.659231 3.201739       9.880598 8.818159 2.781681 7.355631 3.014480 1.462528       4.101810 0.03 
1 1 1 -4  31 9  o 26.91265 1.725494  103.0645       12.90585 7.913950      169.6  140.7846       18.25625 65.38250       18.24701 31.34268 2.096863 20.89837 3.229109 10.44431       3.850192 0.03 
1 1 1 -4  31 10 o 35.40472 1.234325  176.7843       12.19093 12.91785      40.6   235.2775       23.75524 155.8718       14.20398 40.49661 2.106813 33.15424 1.537604 7.342365       2.608234 0.06 
1 1 1 -4  31 11 o 34.08177 1.907036  166.3554       18.08657 9.733992      -149.3 233.7497       24.12318 79.83273       27.33304 40.28700 2.150978 22.24225 4.551922 18.04474       5.034551 0.04 
1 1 1 -4  31 12 o 13.71650 2.916162  28.73600       10.83102 8.026148      -39.3  54.38882       12.62611 -42.73214      21.07454 19.22214 2.403402 6.445146 3.186281 12.77699       3.991081 0.02 
1 1 1 -4  31 13 o 12.75214 4.512603  25.29463       20.08818 5.074552      -133.7 0.000000       0.000000 25.29463       20.08818 ?        ?        12.75214 4.512603 ?              ?        0.01 
1 1 1 -4  31 14 f 9.907168 3.092269  15.02744       9.490090 2.214098      85.6   16.41213       10.90331 10.70033       19.27435 10.33732 3.325490 10.27261 4.210136 0.6471348E-01  5.365085 0.00 
1 1 1 -4  31 15 o 8.863774 3.030971  11.47299       9.022749 7.382078      143.1  13.76717       10.28859 3.832633       18.77582 9.578391 3.237177 9.227861 3.985527 0.3505297      5.134563 0.01 
1 1 1 -4  31 16 o 14.20161 2.775378  31.44319       10.61715 6.792656      -57.9  32.06420       13.39197 30.39244       17.41996 13.98710 3.448992 13.28247 4.195729 0.7046251      5.431361 0.02 
1 1 1 -4  31 17 o 7.604588 2.979595  6.631691       9.211977 9.399881      161.3  11.05155       11.32805 -1.997731      15.82858 8.912670 3.351195 7.782057 3.495218 1.130613       4.842216 0.01 
1 1 1 -4  31 18 o 15.68622 3.510604  41.74648       15.00080 4.843875      94.3   41.74648       15.00080 0.000000       0.000000 15.68622 3.510604 ?        ?        ?              ?        0.01 
1 1 1 -4  31 19 o 10.55949 3.749982  19.06302       13.88279 8.477518      -87.5  34.26038       15.93823 -28.72219      28.26200 13.69028 3.949364 7.988918 3.895799 5.701364       5.547498 0.01 
1 1 1 -4  31 20 o 7.397780 3.224201  2.613600       12.51803 5.911303      -147.6 33.36281       20.14277 -16.73521      15.97826 12.80177 4.519775 6.294650 3.036077 6.507118       5.444826 0.01 
1 1 1 -4  31 21 o 16.17880 5.609632  67.50860       30.94178 9.882086      45.8   0.000000       0.000000 67.50860       30.94178 ?        ?        16.17880 5.609632 ?              ?        0.03 
1 1 1 -4  32 1  o 27.63314 1.604497  108.3013       12.33412 31.71314      -88.8  143.9929       19.94561 86.20175       15.69480 31.65126 2.270600 24.43180 2.327351 7.219458       3.251490 0.11 
1 1 1 -4  32 2  o 5.345137 2.337463  -1.205043      6.627452 34.14650      136.7  2.664059       8.153996 -8.736470      11.37638 6.705553 2.742151 6.091321 2.820794 0.6142311      3.933989 0.02 
1 1 1 -4  32 3  o 31.31972 1.436405  138.6741       12.53568 22.88088      34.2   181.7099       20.47996 112.8901       15.85221 35.64541 2.065277 28.07955 2.034436 7.565859       2.899018 0.09 
1 1 1 -4  32 4  o 11.24579 2.422324  18.83882       7.385839 17.64794      -101.0 23.87150       9.019001 8.591799       12.86938 12.63609 2.639909 9.103022 3.534599 3.533072       4.411633 0.02 
1 1 1 -4  32 5  o 8.044632 2.062155  9.588680       4.656045 12.49915      -167.7 11.72809       5.015190 -3.764268      12.52936 8.892477 2.059209 7.046974 3.141300 1.845503       3.756077 0.01 
1 1 1 -4  32 6  o 17.13375 1.985081  42.42625       9.326957 8.479979      176.8  78.45129       12.73829 0.7919258      13.69414 23.36972 1.969259 7.984258 3.425513 15.38546       3.951217 0.02 
1 1 1 -4  32 7  o 34.51526 1.182179  167.9922       11.38319 18.69699      -52.0  236.5808       15.85580 95.04189       16.35218 40.89602 1.389722 25.58615 2.312429 15.30986       2.697898 0.09 
1 1 1 -4  32 8  o 33.39107 1.440997  158.0966       13.41161 41.72623      -179.1 230.8851       22.48442 117.8957       16.70969 40.09295 2.013703 28.57813 2.107610 11.51482       2.914964 0.19 
1 1 1 -4  32 9  o 17.97763 1.702944  46.44312       8.451524 16.72376      27.8   32.38885       11.72722 61.63043       12.19078 14.55299 2.984489 20.57427 2.152605 -6.021278      3.679794 0.04 
1 1 1 -4  32 10 o 7.464684 2.429575  7.954560       5.809494 15.45396      -112.8 1.806595       8.438972 13.49278       8.009567 6.547993 2.743448 9.451092 2.819970 -2.903099      3.934303 0.02 
1 1 1 -4  32 11 o 14.78557 2.704512  33.28540       10.76060 11.22494      65.0   46.99821       12.66478 -2.310903      20.40501 17.65804 2.648715 8.972989 4.003733 8.685048       4.800580 0.03 
1 1 1 -4  32 12 o 4.437339 2.099040  -7.403865      6.886729 5.537230      -75.4  -5.589751      7.369006 -19.91810      19.35436 4.881377 2.263873 7.207071 3.440320 -2.325695      4.118364 0.00 
1 1 1 -4  32 13 o 19.51996 2.342903  56.91441       12.52240 8.605519      158.3  83.55025       15.70272 10.38415       20.75436 23.65189 2.409911 10.31137 4.310027 13.34053       4.938016 0.03 
1 1 1 -4  32 14 o 22.04031 2.148541  72.05938       13.06261 14.36346      -89.2  113.7811       17.52204 19.86307       19.59852 27.63101 2.290303 11.39315 4.378366 16.23786       4.941212 0.05 
1 1 1 -4  32 15 o 10.59139 4.091661  16.89555       17.17988 15.06930      78.2   0.000000       0.000000 16.89555       17.17988 ?        ?        10.59139 4.091661 ?              ?        0.03 
1 1 1 -4  32 16 o 15.29168 2.639990  36.72462       10.87137 15.50284      -53.4  53.24299       13.77641 9.459526       17.69929 18.37570 2.769320 9.410395 3.959798 8.965309       4.832094 0.04 
1 1 1 -4  32 17 o 11.44789 3.207669  22.18021       10.66780 11.52510      -120.4 24.46351       14.20852 19.23011       16.15047 11.71135 3.798680 10.64475 4.001647 1.066595       5.517530 0.02 
1 1 1 -4  32 18 f 8.598644 3.324240  10.71721       11.34586 6.996264      130.0  27.84372       16.40511 -4.985650      15.70848 12.12456 4.087699 7.210129 3.330337 4.914429       5.272611 0.01 
1 1 1 -4  32 19 o 7.213237 3.116089  3.229219       11.48245 6.576774      -52.2  9.497038       16.96832 -2.065543      15.59566 8.941833 3.824210 7.389886 3.378198 1.551946       5.102627 0.01 
1 1 1 -4  32 21 o 6.670394 3.331741  -41.59370      25.51874 1.609210      46.9   0.000000       0.000000 -41.59370      25.51874 ?        ?        6.670394 3.331741 ?              ?        0.00 
1 1 1 -4  33 1  o 27.98953 1.576288  111.5886       12.27675 3.621951      87.2   144.2793       19.54497 90.28558       15.77766 31.54570 2.232016 24.89438 2.294246 6.651323       3.200853 0.01 
1 1 1 -4  33 2  o 21.49287 1.696625  66.16675       10.10548 6.182727      130.9  94.64572       15.59876 45.56986       13.26565 25.52644 2.208919 17.41264 2.823409 8.113796       3.584823 0.02 
1 1 1 -4  33 3  o 17.10685 1.874343  42.32990       8.811893 5.392917      -73.6  63.23083       12.51310 21.76760       12.41132 20.83366 2.182086 11.84686 3.504290 8.986798       4.128140 0.01 
1 1 1 -4  33 4  o 12.23026 3.472631  23.37807       12.41775 1.529374      -11.1  0.000000       0.000000 23.37807       12.41775 ?        ?        12.23026 3.472631 ?              ?        0.00 
1 1 1 -4  33 5  o 13.96701 1.542116  28.05206       5.917634 11.55943      168.3  31.98856       6.660359 13.29613       12.89515 14.90289 1.625962 9.896329 3.601517 5.006559       3.951541 0.03 
1 1 1 -4  33 6  o 16.52039 2.035139  39.89892       9.195131 10.68283      64.8   64.91138       11.64679 -1.489156      14.98185 21.14146 1.995393 7.898730 3.482255 13.24273       4.013440 0.03 
1 1 1 -4  33 7  o 11.64218 1.555177  19.63821       4.932130 13.61535      52.7   17.23451       5.459546 30.30687       11.50195 10.80607 1.876364 13.96617 3.034622 -3.160102      3.567867 0.03 
1 1 1 -4  33 8  f 13.55344 2.088645  27.21687       7.655352 19.93701      -163.2 34.66142       10.54831 18.93234       11.12750 15.12209 2.589758 10.98480 3.334239 4.137286       4.221848 0.04 
1 1 1 -4  33 9  o 6.549673 2.430107  5.187013       5.917021 15.53193      -3.7   10.70589       7.869345 -1.991844      8.975132 8.533884 2.830318 6.017464 2.671932 2.516420       3.892290 0.02 
1 1 1 -4  33 10 o 5.757532 2.366589  2.075876       6.113066 8.606335      -161.6 -1.629946      8.129642 6.897524       9.273141 5.762653 2.551705 7.764209 3.004310 -2.001555      3.941710 0.01 
1 1 1 -4  33 11 o 11.61438 3.137166  21.67532       10.41785 3.662026      -1.3   21.67532       10.41785 0.000000       0.000000 11.61438 3.137166 ?        ?        ?              ?        0.01 
1 1 1 -4  33 12 o 9.588511 2.967114  14.47305       8.758343 6.308619      -92.9  22.19095       10.27416 -6.048048      16.75317 11.71295 3.093967 7.600086 3.484416 4.112867       4.659806 0.01 
1 1 1 -4  33 13 o 8.979320 3.013659  12.48421       8.917295 6.760103      140.3  15.44964       10.70755 5.772497       16.10879 9.835754 3.302358 8.741966 3.732074 1.093788       4.983367 0.01 
1 1 1 -4  33 14 o 13.83429 2.735284  30.51678       10.19752 8.186145      -131.0 37.77426       12.79460 17.87781       16.88455 15.16242 3.124258 10.55422 4.061862 4.608193       5.124423 0.02 
1 1 1 -4  33 15 o 17.27484 2.623003  47.19925       12.26231 19.47194      5.4    86.66309       16.92697 3.617965       17.78810 23.47883 2.625317 8.556302 3.782295 14.92253       4.604133 0.06 
1 1 1 -4  33 16 o 9.201234 3.364773  13.60719       11.27534 5.915839      124.4  22.43921       15.97645 4.842736       15.91522 11.08366 4.012342 8.324277 3.631608 2.759388       5.411790 0.01 
1 1 1 -4  33 17 o 8.419234 3.667571  6.221492       16.18050 1.430780      121.9  0.000000       0.000000 6.221492       16.18050 ?        ?        8.419234 3.667571 ?              ?        0.00 
1 1 1 -4  33 18 o 6.110990 2.869473  -7.252808      12.44790 3.944308      117.6  25.34198       17.68401 -39.26426      17.52505 11.22490 4.194022 5.376445 2.696434 5.848454       4.986038 0.00 
1 1 1 -4  33 19 f 13.27454 5.249258  48.48779       28.82355 5.616955      -161.5 0.000000       0.000000 48.48779       28.82355 ?        ?        13.27454 5.249258 ?              ?        0.02 
1 1 1 -4  33 20 o 9.853515 4.522843  15.08106       28.33912 7.268901      58.6   0.000000       0.000000 15.08106       28.33912 ?        ?        9.853515 4.522843 ?              ?        0.01 
1 1 1 -4  34 1  o 25.64596 1.566918  94.35184       11.17373 18.42752      -146.3 138.1873       18.63088 69.72742       13.96379 30.69280 2.186959 21.67594 2.342954 9.016857       3.205031 0.08 
1 1 1 -4  34 2  o 21.63420 2.294730  69.33176       13.65895 20.69620      58.3   91.99122       16.36723 17.34546       24.79105 24.89598 2.382090 11.73701 4.788341 13.15896       5.348136 0.08 
1 1 1 -4  34 3  o 10.52711 2.880818  17.30273       8.717693 15.79727      -32.4  23.79511       9.991368 -3.403301      17.84314 12.31494 2.943928 8.246447 3.706795 4.068491       4.733607 0.03 
1 1 1 -4  34 4  o 18.25792 1.891401  48.69281       9.508609 12.88212      -133.9 74.19262       13.20291 21.21431       13.70558 22.45288 2.130163 11.50400 3.730798 10.94888       4.296097 0.04 
1 1 1 -4  34 5  o 18.78004 1.399192  50.52718       7.288744 8.252319      76.3   60.86132       8.586896 23.88787       13.78671 20.58225 1.503623 12.08985 3.719439 8.492397       4.011871 0.03 
1 1 1 -4  34 6  o 13.90693 1.586506  28.07423       6.054170 7.165345      131.7  34.02571       6.843607 6.650193       12.98445 15.31279 1.624379 8.471506 3.461853 6.841283       3.824008 0.02 
1 1 1 -4  34 7  o 12.07446 2.323762  22.21185       7.554669 9.182796      115.1  37.71697       9.862549 0.1970864      11.75191 15.83327 2.296444 7.146772 3.119231 8.686502       3.873404 0.02 
1 1 1 -4  34 8  o 9.206596 3.848702  7.762453       16.55216 18.41000      105.4  0.000000       0.000000 7.762453       16.55216 ?        ?        9.206596 3.848702 ?              ?        0.03 
1 1 1 -4  34 9  o 16.43456 1.773108  39.63815       8.012782 13.71688      -31.6  47.53293       12.26612 33.76146       10.58287 17.58027 2.573509 14.71731 2.672124 2.862961       3.709878 0.04 
1 1 1 -4  34 10 f 12.39765 1.972284  23.09108       6.602947 14.84366      171.0  30.46003       11.00605 18.94738       8.253203 13.75252 2.952687 10.89909 2.719337 2.853432       4.014119 0.03 
1 1 1 -4  34 11 o 5.497546 2.413098  -0.5619321     7.122241 1.020729      51.8   -2.616316      7.841618 9.118964       17.02247 5.416630 2.444069 9.250548 3.887390 -3.833918      4.591871 0.00 
1 1 1 -4  34 12 o 23.62729 2.600201  87.31240       16.88110 3.164503      138.1  87.31240       16.88110 0.000000       0.000000 23.62729 2.600201 ?        ?        ?              ?        0.01 
1 1 1 -4  34 13 o 7.411061 3.076679  5.171522       10.47160 9.176881      4.9    5.171522       10.47160 0.000000       0.000000 7.411061 3.076679 ?        ?        ?              ?        0.01 
1 1 1 -4  34 14 o 12.19643 3.289158  25.95175       11.46272 5.189667      -115.4 43.86627       15.98565 6.991509       16.44560 15.55405 3.727290 8.630039 3.728681 6.924008       5.272168 0.01 
1 1 1 -4  34 15 f 9.373131 3.388437  14.95366       11.38918 18.07280      15.9   36.03642       16.09364 -6.197810      16.11984 13.61886 3.980281 7.070251 3.302226 6.548612       5.171783 0.03 
1 1 1 -4  34 16 o 9.064403 3.398343  13.86175       11.63093 19.52142      -156.8 24.46351       16.38192 3.085526       16.51616 11.08558 4.055466 7.984160 3.579391 3.101424       5.409144 0.03 
1 1 1 -4  34 17 o 9.042098 3.453546  14.05758       12.14334 14.62937      141.3  -1.855675      17.11719 30.18110       17.22991 7.503206 3.469508 11.92480 4.182684 -4.421591      5.434366 0.03 
1 1 1 -4  34 18 o 7.886316 3.800190  -10.13106      24.89202 13.42971      -1.1   0.000000       0.000000 -10.13106      24.89202 ?        ?        7.886316 3.800190 ?              ?        0.02 
1 1 1 -4  34 19 o 7.552704 3.688382  -17.08054      25.59478 5.697895      -170.0 0.000000       0.000000 -17.08054      25.59478 ?        ?        7.552704 3.688382 ?              ?        0.01 
1 1 1 -4  35 1  o 5.957979 2.745810  -5.944546      10.59255 14.00425      -92.8  0.000000       0.000000 -5.944546      10.59255 ?        ?        5.957979 2.745810 ?              ?        0.01 
1 1 1 -4  35 2  o 13.16503 2.491773  26.78439       8.829635 0.6998312     -119.1 44.91661       12.80621 10.35376       12.19051 16.94835 2.802318 8.907427 3.445179 8.040924       4.440974 0.00 
1 1 1 -4  35 3  o 6.545690 2.636037  3.864412       7.402248 7.974432      55.7   18.76873       9.261388 -22.49633      12.31683 10.79934 2.974880 5.061792 2.489619 5.737551       3.879190 0.01 
1 1 1 -4  35 4  o 9.174308 2.849842  13.22069       8.070905 8.548256      95.8   12.91353       8.745428 14.98462       20.95749 9.108218 2.981998 10.63506 4.377780 -1.526840      5.296911 0.01 
1 1 1 -4  35 5  o 28.86180 1.304942  119.3391       10.49544 11.48317      102.8  208.9464       14.66399 25.22424       15.02829 38.15256 1.377944 12.05893 3.906357 26.09363       4.142264 0.06 
1 1 1 -4  35 6  o 19.95665 1.513793  57.77077       8.377479 8.084267      -22.9  72.40071       9.590161 10.64795       17.21156 22.33525 1.546372 9.533858 3.949996 12.80139       4.241902 0.03 
1 1 1 -4  35 7  o 17.39710 1.923818  45.09052       9.194825 8.536019      -22.9  85.49817       14.07553 15.01143       12.14410 23.85379 2.134550 9.730230 3.501372 14.12356       4.100720 0.03 
1 1 1 -4  35 8  o 6.932928 2.530836  6.551470       6.374741 5.703503      -147.2 8.853462       8.527151 3.634966       9.598057 7.907979 2.920328 6.994604 2.927853 0.9133759      4.135292 0.01 
1 1 1 -4  35 9  o 13.75837 2.079875  28.87590       7.745635 7.316431      -136.1 45.26036       11.94221 16.97847       10.17642 16.91274 2.611311 10.06156 3.210298 6.851186       4.138231 0.02 
1 1 1 -4  35 10 o 15.84778 2.077655  38.31005       8.977922 3.823340      39.7   0.000000       0.000000 38.31005       8.977922 ?        ?        15.84778 2.077655 ?              ?        0.01 
1 1 1 -4  35 11 o 9.793729 3.294576  16.37672       10.65682 8.512186      -133.5 35.15795       13.34136 -16.73112      17.71347 14.13847 3.415948 6.659743 3.208281 7.478723       4.686338 0.02 
1 1 1 -4  35 12 o 10.17168 3.350328  18.23017       11.03256 7.271878      40.7   30.70830       14.10168 -1.458704      17.71359 12.82070 3.719769 7.813648 3.582541 5.007053       5.164425 0.02 
1 1 1 -4  35 13 o 7.924711 3.171858  8.614710       10.64824 3.872200      165.0  16.00345       13.63212 -2.948771      17.05385 9.574297 3.658562 7.481333 3.460692 2.092964       5.036017 0.01 
1 1 1 -4  35 14 o 6.993652 3.112341  1.373875       12.24676 7.926031      40.4   4.501210       14.34656 -7.025860      23.51220 7.772071 3.417715 8.057543 3.830953 -0.2854714     5.133905 0.01 
1 1 1 -4  35 15 o 20.87775 3.981776  85.21171       22.37848 13.61747      -149.2 85.21171       22.37848 0.000000       0.000000 20.87775 3.981776 ?        ?        ?              ?        0.07 
1 1 1 -4  35 16 o 4.885034 2.398747  -17.13598      11.28459 8.353961      52.3   -10.64287      14.89984 -25.87058      17.28132 6.246964 2.991888 5.805096 2.872660 0.4418688      4.147718 0.01 
1 1 1 -4  35 17 o 6.753758 3.221523  -8.605606      16.90469 6.944860      -17.5  0.000000       0.000000 -8.605606      16.90469 ?        ?        6.753758 3.221523 ?              ?        0.01 
1 1 1 -4  36 1  o 20.28567 1.904943  61.44308       10.67014 17.24595      81.5   114.0867       18.35291 34.56332       13.11429 27.15939 2.444796 14.21051 3.356915 12.94888       4.152819 0.07 
1 1 1 -4  36 2  o 26.58017 1.651567  103.6348       12.20433 13.66294      -33.3  218.8539       21.77102 50.83566       14.73770 38.19190 2.047800 17.52210 3.125095 20.66980       3.736269 0.08 
1 1 1 -4  36 3  o 30.20824 1.549917  133.1096       13.03738 10.10191      -123.4 305.9371       24.62163 65.77216       15.36876 45.28788 1.950488 20.25798 2.789352 25.02990       3.403658 0.07 
1 1 1 -4  36 4  o 19.23276 1.871682  55.31127       9.930302 22.46466      172.1  78.05026       14.43384 34.87550       13.68333 22.48693 2.331201 14.10474 3.491223 8.382197       4.197991 0.09 
1 1 1 -4  36 5  o 5.350411 2.348112  -0.3269611     6.741180 13.05552      -16.8  0.6768048      7.403625 -5.195037      16.30448 5.767683 2.496892 7.308618 3.381854 -1.540936      4.203737 0.01 
1 1 1 -4  36 6  o 11.29489 2.147255  19.85484       6.528446 3.289649      81.9   22.74314       7.111106 4.365005       16.46795 12.08583 2.186423 8.321217 3.660356 3.764617       4.263643 0.01 
1 1 1 -4  36 7  o 6.166862 2.551337  3.106012       7.166411 10.85529      -47.5  -1.988019      9.869454 8.787312       10.42284 6.075638 2.741633 8.033523 3.162827 -1.957885      4.185693 0.01 
1 1 1 -4  36 8  o 12.59024 2.394917  25.27215       8.116586 4.593983      0.1    38.32808       13.23754 17.40673       10.27459 14.83899 3.280278 10.01468 3.228781 4.824306       4.602744 0.01 
1 1 1 -4  36 9  o 4.280759 2.028924  -6.352886      6.494382 8.556056      99.5   3.861454       10.83597 -12.07860      8.112926 7.135471 3.053949 4.319085 2.101971 2.816386       3.707409 0.01 
1 1 1 -4  36 10 o 6.080046 2.439013  3.979725       6.310889 3.186927      37.6   5.152424       12.89041 3.610031       7.237605 7.659753 3.305262 6.231131 2.569591 1.428622       4.186593 0.00 
1 1 1 -4  36 11 o 12.36518 3.411454  28.31107       12.16862 1.990191      88.7   60.84368       16.62725 -9.209511      17.85648 18.45671 3.347694 7.032651 3.342204 11.42406       4.730474 0.01 
1 1 1 -4  36 12 o 9.115707 3.897090  12.89246       17.60912 2.540376      -27.7  0.000000       0.000000 12.89246       17.60912 ?        ?        9.115707 3.897090 ?              ?        0.00 
1 1 1 -4  36 13 f 13.14315 3.414160  32.60030       12.64827 7.339112      -69.4  44.70655       17.09921 17.97279       18.79561 14.64744 4.045068 9.697165 4.080538 4.950273       5.745726 0.02 
1 1 1 -4  36 14 o 10.48280 3.554515  21.85919       12.40515 10.38419      158.4  21.88539       16.94299 21.82891       18.21283 10.14853 4.020940 10.09902 4.110143 0.4951000E-01  5.749889 0.03 
1 1 1 -4  36 15 o 8.886221 3.452618  14.53075       12.28537 7.026539      -82.3  35.55899       16.60265 -10.91707      18.26423 12.60801 4.107491 6.777935 3.263333 5.830080       5.246029 0.01 
1 1 1 -4  37 1  o 13.07815 3.272316  30.27872       11.92639 9.879692      -100.0 40.44787       17.19434 20.84985       16.55666 14.28281 4.096394 10.52894 4.029821 3.753866       5.746294 0.03 
1 1 1 -4  37 2  o 14.28726 2.673698  33.53006       10.28046 7.723920      131.1  108.6822       18.38067 -0.6817571     12.40163 26.03821 2.559668 6.828698 3.078103 19.20952       4.003326 0.03 
1 1 1 -4  37 3  o 22.84140 2.345204  82.19604       14.75394 6.245771      12.4   152.7203       20.35155 4.073433       21.41986 31.16587 2.354681 8.746678 3.983300 22.41920       4.627224 0.04 
1 1 1 -4  37 4  o 6.319778 2.678721  2.809058       8.196304 11.29238      -30.5  7.990269       11.83466 -1.966902      11.36241 7.960321 3.284563 6.401020 2.909638 1.559301       4.387978 0.01 
1 1 1 -4  37 5  o 16.36447 2.155179  41.86605       9.614341 1.480536      105.0  96.55544       15.11168 4.675233       12.46175 24.87974 2.196518 7.506464 3.244515 17.37328       3.918108 0.01 
1 1 1 -4  37 6  o 11.42105 2.795657  22.27379       8.847436 10.37589      -12.0  33.32462       13.86427 14.68190       11.49145 13.22176 3.638894 9.169879 3.389454 4.051877       4.972921 0.03 
1 1 1 -4  37 7  o 7.321809 2.786146  7.867634       7.884810 13.23421      -149.6 16.23644       12.17746 1.826196       10.34654 9.471432 3.491238 6.620613 2.907187 2.850819       4.543180 0.02 
1 1 1 -4  37 8  o 11.90207 2.951030  24.86423       9.764242 17.16156      57.5   54.15966       15.43020 5.298374       12.61017 17.34773 3.304225 7.534976 3.260314 9.812757       4.641934 0.05 
1 1 1 -4  37 9  o 4.664593 2.173147  -4.341247      6.910490 4.671536      -124.4 -2.150345      12.40877 -5.326218      8.320107 6.515582 2.991491 5.038790 2.359586 1.476791       3.810074 0.00 
1 1 1 -4  37 10 o 4.545276 2.098778  -3.241714      6.231411 8.643783      166.8  -9.384364      13.74383 -1.652230      6.991304 6.080314 2.901531 5.077425 2.297782 1.002889       3.701174 0.01 
1 1 1 -4  37 11 o 6.324190 2.866145  -0.3719788     10.92495 4.019990      104.5  9.313704       14.17120 -14.56189      17.15266 8.140018 3.488356 6.356248 3.084860 1.783771       4.656715 0.01 
1 1 1 -4  37 12 o 5.656736 2.659743  -5.639901      10.75759 9.960654      -58.7  -15.66734      13.62073 10.98557       17.53849 5.533358 2.699707 8.571525 3.773704 -3.038167      4.639963 0.01 
1 1 1 -4  37 13 o 8.054802 3.295438  10.52219       11.78322 9.310435      124.6  13.99443       15.59109 5.897195       17.99401 8.802212 3.710895 8.023812 3.652856 0.7783995      5.207120 0.02 
1 1 1 -4  38 1  o 17.98604 2.647026  53.89985       12.90419 4.681026      -59.7  132.3436       22.14732 13.58231       15.87776 27.85423 2.887744 9.027413 3.771324 18.82682       4.749942 0.02 
1 1 1 -4  38 2  o 9.480011 3.085556  16.19553       9.370090 3.104475      -1.5   21.96178       15.32141 12.75028       11.84301 10.37474 3.898129 8.659424 3.382644 1.715315       5.161172 0.01 
1 1 1 -4  38 3  o 11.20720 3.023323  22.59765       9.682901 3.139602      165.4  69.47561       15.67742 -6.313835      12.31191 20.13396 2.867978 6.042565 2.842484 14.09139       4.037947 0.01 
1 1 1 -4  38 4  o 10.70452 3.509790  22.43179       12.11320 7.535031      85.6   0.000000       0.000000 22.43179       12.11320 ?        ?        10.70452 3.509790 ?              ?        0.02 
1 1 1 -4  38 5  o 6.945159 3.043618  3.452729       11.28956 5.311503      -106.2 0.000000       0.000000 3.452729       11.28956 ?        ?        6.945159 3.043618 ?              ?        0.01 
1 1 1 -4  38 6  o 8.128506 3.253195  10.76427       11.20053 4.097605      105.4  0.000000       0.000000 10.76427       11.20053 ?        ?        8.128506 3.253195 ?              ?        0.01 
1 1 1 -4  38 7  o 11.26345 2.848114  22.65274       8.966702 2.872790      -15.4  42.30030       15.48077 12.73329       10.99973 14.32141 3.804794 8.472028 3.273718 5.849379       5.019331 0.01 
1 1 1 -4  38 8  o 9.618239 2.916831  16.87297       8.518442 4.563352      97.8   51.82980       15.43754 1.569540       10.21425 16.40343 3.476595 6.395785 2.844556 10.00765       4.492016 0.01 
1 1 1 -4  38 9  o 7.863057 3.192245  9.915991       10.95453 5.458401      -73.3  12.09426       13.81847 6.231684       17.97142 8.416721 3.517386 8.027425 3.652969 0.3892965      5.071113 0.01 
1 1 1 -4  39 1  o 6.581865 2.849253  3.634230       9.639944 11.15026      140.9  18.02394       16.88380 -3.325569      11.74201 9.368563 3.899464 6.109310 2.841668 3.259253       4.825028 0.02 
1 1 1 -4  39 2  o 8.930233 4.020194  13.58880       21.07686 3.609381      20.6   0.000000       0.000000 13.58880       21.07686 ?        ?        8.930233 4.020194 ?              ?        0.01 
1 1 1 -4  39 3  o 5.741789 2.720975  -6.688844      11.67157 9.673958      -107.9 0.000000       0.000000 -6.688844      11.67157 ?        ?        5.741789 2.720975 ?              ?        0.01 
1 1 1 -4  39 4  o 6.090833 2.830637  -2.995474      11.61211 2.363325      -170.6 0.000000       0.000000 -2.995474      11.61211 ?        ?        6.090833 2.830637 ?              ?        0.00 
1 1 1 -3  0  1  o 82.13419 1.751519  943.7147       40.15167 24.59215      180.0  943.7147       40.15167 943.7147       40.15167 82.13419 1.751519 82.13419 1.751519 0.000000       0.000000 0.02 
1 1 1 -3  0  3  o 1327.100 27.64434  249218.5       10239.89 119.8126      180.0  249218.5       10239.89 249218.5       10239.89 1327.100 27.64434 1327.100 27.64434 0.000000       0.000000 0.95 
1 1 1 -3  0  4  o 219.2083 3.429979  6718.802       209.9518 21.60341      0.0    6718.802       209.9518 6718.802       209.9518 219.2083 3.429979 219.2083 3.429979 0.000000       0.000000 0.06 
1 1 1 -3  0  5  o 96.84497 1.911591  1311.799       51.67743 191.1627      180.0  1311.799       51.67743 1311.799       51.67743 96.84497 1.911591 96.84497 1.911591 0.000000       0.000000 0.28 
1 1 1 -3  0  6  o 138.5226 2.390104  2683.212       92.43932 6.800699      180.0  2683.212       92.43932 2683.212       92.43932 138.5226 2.390104 138.5226 2.390104 0.000000       0.000000 0.02 
1 1 1 -3  0  8  o 32.12674 1.256094  144.8499       11.23534 38.25818      180.0  144.8499       11.23534 144.8499       11.23534 32.12674 1.256094 32.12674 1.256094 0.000000       0.000000 0.05 
1 1 1 -3  0  9  o 146.2522 3.538396  2994.441       144.3926 7.918993      0.0    2994.441       144.3926 2994.441       144.3926 146.2522 3.538396 146.2522 3.538396 0.000000       0.000000 0.05 
1 1 1 -3  0  10 o 328.2604 4.952742  15072.66       453.9962 80.23604      180.0  15072.66       453.9962 15072.66       453.9962 328.2604 4.952742 328.2604 4.952742 0.000000       0.000000 0.68 
1 1 1 -3  0  11 o 198.0089 3.175085  5482.331       175.5493 90.00793      180.0  5482.331       175.5493 5482.331       175.5493 198.0089 3.175085 198.0089 3.175085 0.000000       0.000000 0.32 
1 1 1 -3  0  12 o 42.43081 1.655665  252.6601       19.55948 51.14864      180.0  252.6601       19.55948 252.6601       19.55948 42.43081 1.655665 42.43081 1.655665 0.000000       0.000000 0.03 
1 1 1 -3  0  14 o 252.5180 3.919577  8916.333       276.3800 121.3380      0.0    8916.333       276.3800 8916.333       276.3800 252.5180 3.919577 252.5180 3.919577 0.000000       0.000000 0.36 
1 1 1 -3  0  15 o 450.6418 9.490354  28454.83       1193.685 31.98298      0.0    28454.83       1193.685 28454.83       1193.685 450.6418 9.490354 450.6418 9.490354 0.000000       0.000000 0.19 
1 1 1 -3  0  16 o 283.5686 4.353919  11246.15       344.7613 26.49093      0.0    11246.15       344.7613 11246.15       344.7613 283.5686 4.353919 283.5686 4.353919 0.000000       0.000000 0.11 
1 1 1 -3  0  17 o 42.91078 1.988561  258.9152       23.72354 35.19268      180.0  258.9152       23.72354 258.9152       23.72354 42.91078 1.988561 42.91078 1.988561 0.000000       0.000000 0.03 
1 1 1 -3  0  18 o 285.7940 4.396350  11430.03       350.8525 77.62883      180.0  11430.03       350.8525 11430.03       350.8525 285.7940 4.396350 285.7940 4.396350 0.000000       0.000000 0.45 
1 1 1 -3  0  19 o 12.29676 5.001666  29.48608       16.85489 121.6781      0.0    29.48608       16.85489 29.48608       16.85489 12.29676 5.001666 12.29676 5.001666 0.000000       0.000000 0.04 
1 1 1 -3  0  20 o 94.14751 2.089077  1240.639       54.88973 164.4374      180.0  1240.639       54.88973 1240.639       54.88973 94.14751 2.089077 94.14751 2.089077 0.000000       0.000000 0.42 
1 1 1 -3  0  21 o 30.89720 2.270872  135.5909       19.35427 80.09866      180.0  135.5909       19.35427 135.5909       19.35427 30.89720 2.270872 30.89720 2.270872 0.000000       0.000000 0.07 
1 1 1 -3  0  22 o 33.78080 2.252457  161.6429       21.03856 59.79125      0.0    161.6429       21.03856 161.6429       21.03856 33.78080 2.252457 33.78080 2.252457 0.000000       0.000000 0.06 
1 1 1 -3  0  23 o 37.82136 2.204107  202.0159       23.10798 49.33305      180.0  202.0159       23.10798 202.0159       23.10798 37.82136 2.204107 37.82136 2.204107 0.000000       0.000000 0.05 
1 1 1 -3  0  24 o 44.07287 2.159185  273.5416       26.44099 141.4537      0.0    273.5416       26.44099 273.5416       26.44099 44.07287 2.159185 44.07287 2.159185 0.000000       0.000000 0.17 
1 1 1 -3  0  25 o 8.249449 5.618592  -22.78296      39.76372 26.52762      180.0  -22.78296      39.76372 -22.78296      39.76372 8.249449 5.618592 8.249449 5.618592 0.000000       0.000000 0.01 
1 1 1 -3  0  26 o 128.0436 2.515197  2297.306       89.90057 2.096233      180.0  2297.306       89.90057 2297.306       89.90057 128.0436 2.515197 128.0436 2.515197 0.000000       0.000000 0.01 
1 1 1 -3  0  27 o 15.42714 4.863591  42.05569       18.41610 45.82315      180.0  42.05569       18.41610 42.05569       18.41610 15.42714 4.863591 15.42714 4.863591 0.000000       0.000000 0.02 
1 1 1 -3  0  28 o 139.7835 3.573362  2755.726       139.3484 31.32589      0.0    2755.726       139.3484 2755.726       139.3484 139.7835 3.573362 139.7835 3.573362 0.000000       0.000000 0.18 
1 1 1 -3  0  29 o 94.44706 2.292888  1253.752       60.42318 13.50748      180.0  1253.752       60.42318 1253.752       60.42318 94.44706 2.292888 94.44706 2.292888 0.000000       0.000000 0.06 
1 1 1 -3  0  30 o 56.49395 2.167371  450.1469       34.09492 16.63381      180.0  450.1469       34.09492 450.1469       34.09492 56.49395 2.167371 56.49395 2.167371 0.000000       0.000000 0.05 
1 1 1 -3  0  31 o 27.56834 2.619899  110.1136       19.73492 21.61281      0.0    110.1136       19.73492 110.1136       19.73492 27.56834 2.619899 27.56834 2.619899 0.000000       0.000000 0.03 
1 1 1 -3  0  32 o 24.21987 2.650023  86.04707       17.38688 35.03743      180.0  86.04707       17.38688 86.04707       17.38688 24.21987 2.650023 24.21987 2.650023 0.000000       0.000000 0.05 
1 1 1 -3  0  33 o 5.749477 3.666006  1.825576       13.02676 0.8006282E-01 0.0    1.825576       13.02676 1.825576       13.02676 5.749477 3.666006 5.749477 3.666006 0.000000       0.000000 0.00 
1 1 1 -3  0  34 o 5.237259 3.516606  -4.561936      14.52379 1.540860      0.0    -4.561936      14.52379 -4.561936      14.52379 5.237259 3.516606 5.237259 3.516606 0.000000       0.000000 0.00 
1 1 1 -3  0  35 o 14.55641 5.896289  45.66141       23.45193 14.13381      180.0  45.66141       23.45193 45.66141       23.45193 14.55641 5.896289 14.55641 5.896289 0.000000       0.000000 0.02 
1 1 1 -3  0  36 o 4.060444 2.913330  -23.71937      15.68899 11.71637      180.0  -23.71937      15.68899 -23.71937      15.68899 4.060444 2.913330 4.060444 2.913330 0.000000       0.000000 0.00 
1 1 1 -3  1  1  o 300.1394 4.536848  12592.07       380.4417 58.34381      -135.8 12592.07       380.4417 0.000000       0.000000 300.1394 4.536848 ?        ?        ?              ?        0.21 
1 1 1 -3  1  2  o 219.5592 2.800342  6735.778       171.7804 72.82101      -178.1 6793.978       212.0989 6624.819       292.8615 220.4922 3.442978 217.6925 4.815131 2.799759       5.919425 0.19 
1 1 1 -3  1  3  o 369.0383 5.506129  19042.60       567.7128 120.0739      89.9   0.000000       0.000000 19042.60       567.7128 ?        ?        369.0383 5.506129 ?              ?        0.47 
1 1 1 -3  1  4  o 397.0382 3.731745  22030.85       413.9569 120.9827      -84.5  21816.52       647.4989 22179.01       538.3450 394.9779 5.867531 398.3132 4.837547 -3.335266      7.604590 0.54 
1 1 1 -3  1  5  o 116.9542 2.128871  1911.066       69.56262 62.73150      36.7   0.000000       0.000000 1911.066       69.56262 ?        ?        116.9542 2.128871 ?              ?        0.11 
1 1 1 -3  1  6  o 313.3958 3.371271  13726.18       295.1874 40.33862      -72.3  12337.33       370.9172 16125.23       487.4949 297.0710 4.468955 339.5869 5.138168 -42.51599      6.809722 0.24 
1 1 1 -3  1  7  o 287.4595 3.089102  11548.46       248.0959 101.4049      -29.0  11582.45       497.3820 11537.21       286.2486 287.6926 6.188003 287.2984 3.566147 0.3941956      7.142043 0.61 
1 1 1 -3  1  8  o 402.7912 5.998322  22712.81       675.0261 40.37090      106.7  0.000000       0.000000 22712.81       675.0261 ?        ?        402.7912 5.998322 ?              ?        0.55 
1 1 1 -3  1  9  o 267.1181 2.590329  9971.686       193.3166 39.82048      51.7   10013.54       250.7385 9910.346       303.5518 267.6404 3.353193 266.2130 4.081245 1.427368       5.282089 0.41 
1 1 1 -3  1  10 o 117.0364 1.765373  1913.779       57.72558 63.79080      -140.6 1964.309       72.13300 1823.783       96.26621 118.5665 2.177516 114.1940 3.019959 4.372437       3.723134 0.23 
1 1 1 -3  1  11 f 155.2377 1.859840  3366.895       80.66471 184.5480      -22.5  3377.816       114.2204 3356.029       113.9344 155.4795 2.629418 154.9772 2.631335 0.5022430      3.719915 0.46 
1 1 1 -3  1  12 o 752.6982 7.791921  79284.25       1638.613 134.1701      19.0   77901.30       2274.357 80776.95       2362.873 745.4733 10.91983 759.0540 11.14184 -13.58069      15.60074 0.77 
1 1 1 -3  1  13 o 502.9018 5.249620  35358.41       737.6017 195.1236      -103.6 34974.58       1030.651 35761.41       1056.066 499.9709 7.378294 505.5529 7.476764 -5.582062      10.50434 0.74 
1 1 1 -3  1  14 o 582.0684 6.994228  47403.85       1137.430 91.91638      23.0   46713.97       1371.024 48927.03       2037.208 577.6011 8.495840 590.3616 12.35112 -12.76044      14.99098 0.55 
1 1 1 -3  1  15 o 251.7378 3.919386  8857.904       275.6623 53.86352      -156.5 0.000000       0.000000 8857.904       275.6623 ?        ?        251.7378 3.919386 ?              ?        0.19 
1 1 1 -3  1  16 o 188.4784 2.528862  4964.098       133.1673 53.86868      -148.2 5018.744       233.6144 4937.795       162.0781 189.4521 4.413563 187.9639 3.086307 1.488159       5.385613 0.15 
1 1 1 -3  1  17 o 160.7925 1.945941  3612.706       87.41909 138.4131      93.8   3657.838       124.7040 3569.097       122.5818 161.7712 2.759107 159.7972 2.745656 1.973953       3.892466 0.37 
1 1 1 -3  1  18 o 341.9238 4.216887  16363.68       402.8395 101.8641      -168.7 16114.22       685.7332 16495.13       497.7907 338.6677 7.247205 343.1230 5.192615 -4.455292      8.915449 0.60 
1 1 1 -3  1  19 o 73.27085 1.368228  750.1971       28.00918 23.56489      5.7    767.8994       40.10284 733.3376       39.13676 74.09361 1.938907 72.40596 1.936376 1.687645       2.740239 0.04 
1 1 1 -3  1  20 o 222.8340 2.517628  6946.206       156.7414 105.4407      18.0   6977.268       222.3285 6915.512       221.0092 223.1757 3.565639 222.1868 3.560256 0.9889069      5.038770 0.56 
1 1 1 -3  1  21 o 113.9660 1.610380  1815.577       51.27601 22.18844      -88.1  1858.756       73.40015 1774.420       71.66157 115.2754 2.279027 112.6301 2.277305 2.645370       3.221813 0.08 
1 1 1 -3  1  22 f 173.4928 2.080662  4210.073       100.8541 79.03358      2.0    4184.968       141.8100 4235.767       143.4630 172.8671 2.936185 173.9107 2.952587 -1.043594      4.164007 0.39 
1 1 1 -3  1  23 f 98.10740 1.535007  1345.635       42.07490 31.15095      70.9   1365.948       59.88377 1325.830       59.12921 98.80626 2.169271 97.34413 2.174110 1.462128       3.071236 0.09 
1 1 1 -3  1  24 o 97.97746 1.823656  1342.777       49.92060 69.77485      -152.1 1335.168       59.78737 1360.294       90.71576 97.67103 2.190952 98.41235 3.303988 -0.7413177     3.964418 0.19 
1 1 1 -3  1  25 o 104.0894 1.604042  1515.446       46.64802 26.46440      88.1   1553.639       67.25140 1480.030       64.75964 105.3248 2.285388 102.8029 2.254697 2.521851       3.210399 0.08 
1 1 1 -3  1  26 o 43.55368 2.054682  266.2513       24.93184 20.84620      -153.5 330.5725       57.11106 251.1071       27.71190 48.19562 4.285984 42.26172 2.356303 5.933895       4.890995 0.03 
1 1 1 -3  1  27 o 84.06154 2.204511  991.7350       51.73036 13.08594      -156.6 959.0614       64.48388 1050.728       86.64669 82.54643 2.800085 86.19621 3.605896 -3.649780      4.565409 0.04 
1 1 1 -3  1  28 o 29.55340 1.939793  123.0837       15.92818 30.06355      -134.5 128.6255       21.83412 116.7794       23.28779 30.10840 2.621713 28.61540 2.955316 1.492998       3.950604 0.04 
1 1 1 -3  1  29 o 26.83760 1.953394  101.7824       14.54658 37.06927      119.6  96.86160       19.55419 107.8801       21.76723 26.03350 2.728924 27.45560 2.880507 -1.422094      3.967915 0.05 
1 1 1 -3  1  30 o 39.58359 1.613785  220.5274       17.80984 35.85302      36.1   210.1104       25.12112 231.0542       25.25323 38.47476 2.348148 40.37949 2.247304 -1.904732      3.250258 0.07 
1 1 1 -3  1  31 o 9.040016 3.047202  11.07730       9.116414 31.89196      -122.5 23.77993       13.17350 -0.5966952     12.62886 12.61779 3.574749 7.592852 3.273944 5.024934       4.847426 0.01 
1 1 1 -3  1  32 o 34.34342 1.654028  167.1439       15.82408 8.078186      -176.7 157.3504       22.28447 177.1047       22.47399 33.04765 2.430523 35.12374 2.302876 -2.076099      3.348236 0.02 
1 1 1 -3  1  33 o 33.49088 1.650818  159.4960       15.39913 38.46108      39.6   157.8546       22.00876 161.0702       21.55369 32.99566 2.403906 33.36992 2.326398 -0.3742599     3.345279 0.08 
1 1 1 -3  1  34 o 14.86907 2.987788  33.92573       11.98093 14.01423      -137.1 35.39275       16.55929 32.31416       17.35596 14.80756 3.935627 14.11056 4.136054 0.6970043      5.709300 0.01 
1 1 1 -3  1  35 o 8.397534 3.350665  7.083075       11.84530 10.88425      -124.6 13.61200       16.68107 0.4422516      16.82341 10.33970 4.021523 8.495152 3.719348 1.844546       5.477792 0.01 
1 1 1 -3  1  36 o 18.38008 3.017147  52.67360       14.95657 11.68531      -59.4  41.48454       19.16051 70.12492       23.92901 15.49162 4.283396 20.20951 4.365734 -4.717891      6.116136 0.01 
1 1 1 -3  2  1  o 322.1066 3.955991  14500.59       356.0129 82.36101      -17.4  14686.05       441.7121 14156.75       601.4368 324.1199 4.877787 318.1198 6.766881 6.000153       8.341671 0.29 
1 1 1 -3  2  2  o 317.5509 3.379113  14091.54       299.7968 65.07740      20.7   14043.90       422.4781 14139.86       425.4912 316.9589 4.770792 318.0391 4.788497 -1.080231      6.759449 0.23 
1 1 1 -3  2  3  o 350.7036 3.707607  17188.73       363.2826 85.07351      19.9   16997.91       507.8503 17388.71       519.8793 348.6797 5.213126 352.6616 5.276349 -3.981903      7.417314 0.35 
1 1 1 -3  2  4  o 352.6578 3.044212  17378.47       299.9434 78.96937      66.4   17360.61       424.0115 17396.37       424.3566 352.4263 4.306243 352.7891 4.305315 -0.3628540     6.089292 0.38 
1 1 1 -3  2  5  o 305.4497 2.662734  13036.56       227.2366 135.6943      -106.7 13357.70       329.2126 12744.33       314.0457 309.1506 3.811497 301.9727 3.722326 7.177887       5.327590 0.57 
1 1 1 -3  2  6  o 328.0949 4.034528  15047.11       369.8308 101.0273      -40.5  0.000000       0.000000 15047.11       369.8308 ?        ?        328.0949 4.034528 ?              ?        0.57 
1 1 1 -3  2  7  o 57.44361 1.558883  461.3546       24.99565 97.82874      150.4  0.000000       0.000000 461.3546       24.99565 ?        ?        57.44361 1.558883 ?              ?        0.16 
1 1 1 -3  2  8  o 261.8711 2.546423  9583.574       186.3070 65.23095      33.1   9426.955       236.8071 9837.997       301.8205 259.6896 3.263844 265.2429 4.072810 -5.553284      5.219240 0.58 
1 1 1 -3  2  9  o 196.6176 1.989146  5401.709       109.2698 52.60909      -49.7  5492.146       143.2527 5275.879       168.9749 198.2401 2.586429 194.2798 3.113033 3.960205       4.047295 0.39 
1 1 1 -3  2  10 o 251.8969 3.890464  8870.462       273.8010 51.63608      -99.7  8870.462       273.8010 0.000000       0.000000 251.8969 3.890464 ?        ?        ?              ?        0.36 
1 1 1 -3  2  11 o 505.1616 6.085404  35694.67       858.8762 137.8201      -8.7   35555.80       1047.749 35979.13       1499.582 504.0168 7.440492 506.5055 10.59681 -2.488708      12.94810 0.76 
1 1 1 -3  2  12 o 334.7372 4.119294  15660.30       385.2455 149.7329      -70.2  15329.14       461.1331 16425.50       700.9649 331.1417 4.984271 342.6378 7.322346 -11.49606      8.857748 0.53 
1 1 1 -3  2  13 o 257.5467 3.249153  9268.865       233.7960 52.66626      -142.1 9413.010       410.5940 9199.707       284.4045 259.4603 5.664099 256.5648 3.967608 2.895538       6.915485 0.17 
1 1 1 -3  2  14 o 276.3073 3.000113  10668.26       231.6012 122.4510      21.3   10422.67       319.8187 10939.05       335.8350 273.0702 4.191975 279.7488 4.296817 -6.678650      6.002940 0.40 
1 1 1 -3  2  15 f 411.3270 4.334769  23652.23       498.1545 150.1629      -165.9 23781.28       708.5928 23526.12       700.4710 412.2953 6.151451 410.0811 6.113776 2.214172       8.672867 0.66 
1 1 1 -3  2  16 o 91.90910 1.437328  1180.167       36.90840 84.99699      16.0   1196.068       52.55075 1164.688       51.84906 92.52135 2.032947 91.29958 2.032644 1.221771       2.874807 0.12 
1 1 1 -3  2  17 o 182.8886 3.022840  4675.785       154.4588 79.85149      108.3  0.000000       0.000000 4675.785       154.4588 ?        ?        182.8886 3.022840 ?              ?        0.26 
1 1 1 -3  2  18 o 190.4258 2.209622  5068.404       117.5587 133.8866      -45.8  5038.849       165.3437 5098.618       167.1776 189.8181 3.117734 190.9395 3.133801 -1.121368      4.420518 0.49 
1 1 1 -3  2  19 o 260.6738 2.866670  9505.411       208.7786 122.0025      -89.1  9456.069       293.7253 9555.796       296.8139 259.8199 4.046301 261.1826 4.067515 -1.362732      5.737354 0.64 
1 1 1 -3  2  20 o 72.78930 1.382256  740.4584       28.11038 80.24503      55.2   732.5144       39.56155 748.5589       39.94946 72.35585 1.958793 73.14468 1.956625 -0.7888260     2.768619 0.17 
1 1 1 -3  2  21 o 192.1909 2.239874  5166.571       120.2728 35.23438      111.5  5163.007       169.9763 5170.145       170.2068 192.0018 3.168636 192.1341 3.170746 -0.1323395     4.482620 0.19 
1 1 1 -3  2  22 o 90.79295 1.669299  1152.499       42.34450 30.94539      148.3  1167.772       53.29610 1126.353       69.73206 91.37149 2.087728 89.64861 2.787444 1.722885       3.482593 0.09 
1 1 1 -3  2  23 o 271.4391 2.991616  10323.81       226.8762 27.78192      156.5  10478.30       325.4402 10177.73       316.4515 273.0366 4.266184 269.1141 4.208816 3.922485       5.992867 0.21 
1 1 1 -3  2  24 o 53.87396 1.445628  406.0819       21.73970 40.88176      -87.2  396.0723       30.83451 415.9757       30.65543 53.16069 2.080054 54.48716 2.017218 -1.326469      2.897549 0.06 
1 1 1 -3  2  25 o 118.7086 1.703767  1971.383       56.50715 18.24312      -101.8 1965.411       80.15013 1977.285       79.67832 118.4417 2.422082 118.8020 2.400521 -0.3603287     3.410129 0.06 
1 1 1 -3  2  26 o 40.49696 1.769920  229.9771       19.97730 52.42429      -32.5  238.3331       31.26872 224.2139       25.96825 41.12059 2.737283 39.92802 2.338077 1.192570       3.599906 0.06 
1 1 1 -3  2  27 o 26.95352 2.612777  103.0056       19.42913 56.09883      136.7  38.19440       48.55735 115.3600       21.20021 18.46575 6.939298 28.52614 2.691859 -10.06039      7.443115 0.05 
1 1 1 -3  2  28 o 61.24357 1.553990  525.8587       26.56859 24.67367      112.6  525.6566       37.77252 526.0566       37.37792 61.11834 2.215710 61.14647 2.191472 -0.2812958E-01 3.116395 0.06 
1 1 1 -3  2  29 o 34.53182 1.718605  167.8212       16.52873 14.99945      -46.5  152.3970       23.03948 184.1782       23.72594 32.75589 2.537287 36.06364 2.367839 -3.307751      3.470516 0.02 
1 1 1 -3  2  30 o 83.71507 1.762109  985.9775       41.21423 21.25805      -48.9  951.6180       52.78237 1039.652       65.97029 82.00621 2.306018 85.48041 2.765942 -3.474197      3.601133 0.09 
1 1 1 -3  2  31 o 35.12476 2.163158  175.5629       21.12518 7.128745      116.3  180.3071       23.20883 152.6439       51.01207 35.53968 2.350585 30.85460 6.133636 4.685081       6.568618 0.01 
1 1 1 -3  2  32 o 20.36747 2.036502  59.58388       11.43341 21.81301      82.5   74.16271       16.49967 46.11696       15.85798 22.53966 2.672013 17.46982 3.371118 5.069838       4.301638 0.03 
1 1 1 -3  2  33 o 23.68328 1.961606  80.60973       12.86337 7.285404      136.1  71.61624       17.89777 90.21893       18.50030 21.90604 3.003297 24.75890 2.719159 -2.852859      4.051372 0.01 
1 1 1 -3  2  34 o 23.14929 5.880185  97.45301       38.09882 17.10401      -128.8 97.45301       38.09882 0.000000       0.000000 23.14929 5.880185 ?        ?        ?              ?        0.03 
1 1 1 -3  2  35 o 17.00321 2.750018  44.04267       12.61828 18.87170      -12.2  35.96999       17.77733 52.23934       17.91333 14.65739 4.152709 18.00551 3.685143 -3.348123      5.552051 0.02 
1 1 1 -3  2  36 o 18.28071 2.647797  50.95042       13.13019 31.26382      69.4   48.01199       18.51552 53.92297       18.62273 16.88955 3.988049 18.06019 3.810699 -1.170645      5.515973 0.04 
1 1 1 -3  3  1  f 568.5728 6.822032  45223.65       1083.704 131.8657      24.2   44623.42       1307.659 46539.88       1936.430 564.5974 8.289817 575.9309 12.03429 -11.33350      14.61319 0.68 
1 1 1 -3  3  2  f 252.3636 2.742562  8898.851       193.3722 82.98534      -73.9  9015.605       277.0742 8787.979       270.0020 253.9838 3.904624 250.7585 3.853900 3.225296       5.486222 0.26 
1 1 1 -3  3  3  o 671.0867 6.212965  62987.18       1164.899 177.1868      -145.4 64074.67       1876.585 62305.42       1485.832 676.2333 9.932555 667.1902 7.970932 9.043091       12.73544 0.84 
1 1 1 -3  3  4  o 870.4169 8.063734  106057.2       1960.985 180.2807      -29.7  113187.4       3322.028 102244.0       2429.410 897.6142 13.24655 854.0980 10.18081 43.51624       16.70688 0.89 
1 1 1 -3  3  5  o 384.7544 5.730532  20704.05       616.0123 120.7472      139.1  0.000000       0.000000 20704.05       616.0123 ?        ?        384.7544 5.730532 ?              ?        0.65 
1 1 1 -3  3  6  o 146.2243 1.434644  2987.154       58.61040 84.46558      -2.7   2926.587       81.33114 3052.591       84.53704 144.7283 2.011373 147.8106 2.047060 -3.082367      2.869857 0.28 
1 1 1 -3  3  7  o 313.7361 2.733981  13755.70       239.6464 82.47890      -2.1   13854.30       417.4353 13707.22       292.6834 314.7325 4.747191 313.1519 3.345277 1.580597       5.807469 0.68 
1 1 1 -3  3  8  o 26.46459 1.221428  98.05641       9.006815 86.29993      167.7  98.05641       9.006815 0.000000       0.000000 26.46459 1.221428 ?        ?        ?              ?        0.10 
1 1 1 -3  3  9  o 297.8058 2.863340  12395.34       238.2412 99.77939      -103.6 12077.33       299.3255 12945.03       393.5316 293.9163 3.645097 304.2178 4.630033 -10.30151      5.892703 0.73 
1 1 1 -3  3  10 o 127.2551 1.446808  2262.416       51.43954 66.82641      122.4  2210.034       65.24394 2348.466       83.62263 125.7695 1.856753 129.6431 2.308679 -3.873642      2.962689 0.22 
1 1 1 -3  3  11 o 270.2238 3.385531  10204.53       255.6002 148.8899      -169.9 10124.38       310.3292 10373.60       450.7065 269.1356 4.127060 272.3463 5.923269 -3.210754      7.219262 0.55 
1 1 1 -3  3  12 o 68.82220 1.404605  661.7017       27.00807 121.7523      -1.6   629.5985       32.71039 730.4679       47.87396 67.10822 1.746097 72.26720 2.374309 -5.158989      2.947235 0.10 
1 1 1 -3  3  13 o 148.1105 1.810560  3064.748       74.92204 73.24897      -154.1 3054.717       105.6593 3074.893       106.2547 147.8607 2.557669 148.3481 2.563629 -0.4874268     3.621307 0.13 
1 1 1 -3  3  14 o 310.3904 3.330374  13463.52       288.8098 253.0311      -130.8 13270.03       402.4602 13668.96       414.6920 308.0963 4.675475 312.6894 4.746809 -4.593170      6.662751 0.71 
1 1 1 -3  3  15 o 222.0114 2.486869  6887.148       154.2549 59.29532      -108.2 6820.143       216.0550 6956.817       220.3058 220.9018 3.500695 223.1032 3.534349 -2.201385      4.974584 0.19 
1 1 1 -3  3  16 o 213.7424 2.785364  6384.724       166.3349 99.05405      -12.0  6240.965       281.2660 6462.041       206.2702 211.2379 4.765785 215.0095 3.433745 -3.771515      5.873952 0.32 
1 1 1 -3  3  17 o 49.05901 1.339999  336.5153       18.34962 155.6057      -30.9  327.5127       26.16498 345.2282       25.74078 48.37371 1.939911 49.67057 1.858139 -1.296852      2.686249 0.14 
1 1 1 -3  3  18 o 114.1264 1.838735  1820.238       58.62952 36.83040      78.8   1764.772       100.8418 1848.561       72.06034 112.2816 3.217875 114.9996 2.242792 -2.718002      3.922351 0.09 
1 1 1 -3  3  19 o 117.2647 1.612940  1921.820       52.84404 93.08073      -146.5 1842.869       72.66596 2010.439       76.98659 114.8053 2.265470 119.9097 2.297999 -5.104469      3.226942 0.29 
1 1 1 -3  3  20 o 64.06017 1.351255  573.5049       24.18446 48.30096      15.0   560.9063       33.98696 586.4274       34.42115 63.31002 1.923681 64.73665 1.905185 -1.426632      2.707449 0.09 
1 1 1 -3  3  21 o 102.5532 1.535458  1470.098       43.99445 28.38888      -43.3  1444.304       61.31012 1497.478       63.16652 101.6190 2.159466 103.4712 2.185025 -1.852226      3.072072 0.09 
1 1 1 -3  3  22 o 133.3817 1.755695  2487.568       65.42687 42.35107      -16.4  2514.014       93.26415 2461.942       91.80817 134.0261 2.490660 132.6322 2.477545 1.393982       3.513064 0.17 
1 1 1 -3  3  23 o 57.16526 1.581957  457.2484       25.24178 93.20364      -121.9 466.1741       32.95692 444.5828       39.25888 57.68953 2.047992 56.29778 2.502201 1.391750       3.233463 0.15 
1 1 1 -3  3  24 o 128.3448 1.746308  2303.983       62.61953 39.46535      -23.4  2364.840       90.21797 2247.409       86.98524 129.9457 2.484964 126.6818 2.457653 3.263939       3.495012 0.14 
1 1 1 -3  3  25 o 38.05414 1.793630  203.0737       19.01611 13.47443      -113.4 189.4060       29.18240 213.1602       25.06944 36.63383 2.874200 38.94150 2.314648 -2.307663      3.690341 0.01 
1 1 1 -3  3  26 o 100.3994 1.616659  1410.460       45.34822 25.86692      -171.0 1389.264       64.02393 1431.799       64.24075 99.55771 2.301742 101.0742 2.274884 -1.516533      3.236219 0.08 
1 1 1 -3  3  27 o 64.40079 1.530979  580.5497       27.54680 14.86111      10.0   555.6646       38.53634 606.5519       39.39186 62.90060 2.196199 65.72849 2.147958 -2.827885      3.071972 0.03 
1 1 1 -3  3  28 o 47.54210 1.966102  317.8309       26.05895 35.77127      11.7   255.1386       54.75192 336.1913       29.63014 41.89147 4.762473 48.86283 2.175880 -6.971355      5.235991 0.07 
1 1 1 -3  3  29 o 66.91792 1.521946  628.0757       28.45460 20.91588      -38.2  624.0018       40.43761 632.0713       40.04701 66.52593 2.178561 66.96505 2.143240 -0.4391174     3.056077 0.07 
1 1 1 -3  3  30 o 51.05859 1.994764  368.1287       28.40107 38.05182      -51.5  373.8819       31.67225 344.5135       64.16836 51.39398 2.210919 48.15497 4.834802 3.239014       5.316340 0.10 
1 1 1 -3  3  31 o 18.26288 2.311732  48.12366       11.53168 53.62169      141.1  58.60222       16.49180 38.09892       16.13072 19.97013 3.052589 15.86062 3.707094 4.109506       4.802171 0.05 
1 1 1 -3  3  32 o 5.797571 2.588088  -3.089275      8.536946 7.727730      -144.6 -1.265707      12.51655 -4.675492      11.67361 7.404202 3.225551 6.680934 3.001063 0.7232676      4.405742 0.00 
1 1 1 -3  3  33 o 13.38107 2.877036  27.14020       10.43595 30.30806      -49.2  19.95830       14.51577 34.82374       15.01416 11.58349 3.844099 14.93743 3.633028 -3.353933      5.289233 0.03 
1 1 1 -3  3  34 o 10.33933 3.385370  16.04173       11.27131 3.416072      94.6   16.97635       15.59973 15.02085       16.30363 10.92903 3.963578 10.65068 4.016953 0.2783461      5.643214 0.00 
1 1 1 -3  3  35 o 10.77628 3.812992  17.43374       14.34195 9.047112      122.0  23.45136       28.35723 15.36541       16.62499 12.82077 5.160715 10.61110 4.043780 2.209666       6.556305 0.01 
1 1 1 -3  3  36 o 9.560579 3.759786  11.32708       14.71404 19.13821      -160.7 13.49843       16.98145 4.785758       29.47428 10.21983 4.032934 10.83345 4.824296 -0.6136189     6.287956 0.01 
1 1 1 -3  4  1  o 769.7244 7.958491  82925.44       1711.500 102.0844      -38.8  84626.17       2473.547 81363.34       2370.587 776.7927 11.39736 761.7379 11.13883 15.05481       15.93654 0.75 
1 1 1 -3  4  2  o 437.0991 5.286260  26712.63       645.5639 112.4900      113.6  26920.92       797.2287 26315.94       1100.216 438.7024 6.504323 433.4752 9.084538 5.227173       11.17296 0.60 
1 1 1 -3  4  3  o 216.5821 2.400067  6554.009       145.2301 61.67473      -124.2 6562.909       205.8396 6545.187       204.9361 216.7087 3.399709 216.4162 3.389362 0.2925720      4.800604 0.21 
1 1 1 -3  4  4  o 252.4681 2.243619  8905.746       158.2583 42.51513      -13.8  9048.748       227.3241 8771.254       220.4560 254.4639 3.197484 250.5331 3.149531 3.930832       4.488146 0.19 
1 1 1 -3  4  5  o 280.8708 4.284376  11028.31       336.2057 79.78938      -46.5  0.000000       0.000000 11028.31       336.2057 ?        ?        280.8708 4.284376 ?              ?        0.44 
1 1 1 -3  4  6  o 95.63287 1.353442  1277.712       36.16243 96.01167      -117.5 1093.729       46.19506 1568.901       58.11578 88.47660 1.868772 105.9662 1.962979 -17.48963      2.710276 0.25 
1 1 1 -3  4  7  o 165.7727 1.581426  3839.475       73.24412 55.80240      11.7   3787.584       102.0493 3894.607       105.1877 164.6368 2.218565 166.9458 2.255166 -2.308990      3.163511 0.36 
1 1 1 -3  4  8  o 145.8892 1.762717  2973.805       71.84831 118.7945      91.3   2888.049       99.14468 3068.650       104.2664 143.7567 2.468485 148.1822 2.518474 -4.425507      3.526490 0.59 
1 1 1 -3  4  9  o 230.5438 3.604074  7430.145       232.1442 62.32794      115.6  0.000000       0.000000 7430.145       232.1442 ?        ?        230.5438 3.604074 ?              ?        0.44 
1 1 1 -3  4  10 o 246.2789 2.698829  8475.481       185.7006 61.76137      110.1  8527.822       215.4928 8324.470       366.0307 247.0257 3.122338 243.9676 5.370004 3.058136       6.211757 0.31 
1 1 1 -3  4  11 o 413.8524 3.892304  23937.37       450.0524 81.07779      -127.2 24048.92       584.0010 23774.23       706.2136 414.7496 5.039841 412.2961 6.130785 2.453522       7.936405 0.45 
1 1 1 -3  4  12 o 267.2724 2.904631  9981.448       216.8982 127.9645      -55.4  9921.625       304.8038 10042.82       308.7143 266.4387 4.094608 268.0601 4.122054 -1.621460      5.810090 0.38 
1 1 1 -3  4  13 o 192.0317 2.198307  5152.180       117.9430 112.8203      -69.2  5155.121       166.7739 5149.238       166.8192 192.0723 3.107796 191.9626 3.110415 0.1096649      4.396940 0.26 
1 1 1 -3  4  14 o 243.7816 3.101362  8304.778       211.2342 93.17638      -60.8  8045.855       251.0904 8931.761       390.7265 239.9329 3.745670 252.7243 5.533693 -12.79137      6.682200 0.29 
1 1 1 -3  4  15 o 401.2984 4.892435  22519.32       548.5336 126.9783      138.5  21809.00       917.6002 22914.31       684.2545 394.5404 8.324366 404.6939 6.051738 -10.15347      10.29168 0.60 
1 1 1 -3  4  16 o 178.9166 2.097882  4472.936       104.8679 142.3395      -45.2  4370.985       145.3434 4583.643       151.4566 176.8441 2.941669 181.0934 2.993470 -4.249237      4.196937 0.38 
1 1 1 -3  4  17 o 258.0346 2.833896  9307.621       204.3020 93.22930      177.1  9146.528       283.8922 9480.669       294.2389 255.7061 3.973760 260.3284 4.045457 -4.622345      5.670670 0.43 
1 1 1 -3  4  18 o 261.5765 2.871502  9568.301       209.8547 122.6416      57.5   9334.703       289.5937 9826.612       304.5278 258.2344 4.013878 264.9373 4.114082 -6.702972      5.747772 0.57 
1 1 1 -3  4  19 o 165.7558 1.996579  3840.958       92.46258 51.76464      -163.8 3722.308       127.2704 3973.585       134.5574 163.1179 2.792640 168.5279 2.857754 -5.410049      3.995697 0.24 
1 1 1 -3  4  20 o 133.0894 2.509426  2478.013       93.31008 56.99856      93.5   2492.185       131.2708 2463.539       132.6610 133.3280 3.527096 132.5511 3.585486 0.7769165      5.029524 0.22 
1 1 1 -3  4  21 o 110.5945 1.585788  1709.783       48.99928 74.00785      -21.5  1693.994       69.03872 1725.810       69.55506 110.0454 2.245483 111.0743 2.241322 -1.028862      3.172652 0.24 
1 1 1 -3  4  22 f 33.94521 1.597314  161.4494       15.10637 37.18939      -73.4  145.1491       21.55938 177.1709       21.17311 32.11467 2.420644 35.52337 2.143309 -3.408695      3.233155 0.04 
1 1 1 -3  4  23 o 93.85489 1.515261  1231.539       39.73335 16.76240      64.5   1212.764       56.02213 1250.543       56.36230 93.09806 2.153814 94.53843 2.133878 -1.440369      3.031888 0.04 
1 1 1 -3  4  24 o 68.81925 2.578805  664.3916       49.49603 57.22936      170.5  0.000000       0.000000 664.3916       49.49603 ?        ?        68.81925 2.578805 ?              ?        0.11 
1 1 1 -3  4  25 o 49.65691 1.528881  345.2095       21.18588 70.61534      127.7  332.8260       29.97563 357.5694       29.94710 48.69904 2.208866 50.48845 2.127780 -1.789410      3.067008 0.10 
1 1 1 -3  4  26 o 57.33192 1.552483  460.2342       24.84473 20.14620      -58.9  469.1606       35.60880 451.7669       34.68108 57.81777 2.208434 56.73627 2.191991 1.081493       3.111592 0.04 
1 1 1 -3  4  27 o 108.1309 1.675452  1637.503       50.61657 71.39124      -4.5   1602.331       70.77513 1674.328       72.41842 106.8277 2.371297 109.2008 2.373626 -2.373131      3.355167 0.26 
1 1 1 -3  4  28 o 43.33030 1.613857  263.5476       19.50330 19.82795      -91.1  278.0123       28.21918 250.3198       26.98580 44.40017 2.282490 42.12137 2.301843 2.278797       3.241642 0.04 
1 1 1 -3  4  29 o 27.92930 4.621933  115.7857       34.80537 15.93689      159.0  71.13707       46.55402 172.3713       52.40899 21.63872 6.862000 33.73881 5.766903 -12.10009      8.963494 0.02 
1 1 1 -3  4  30 o 45.77999 1.561143  294.8454       19.93854 42.85897      138.7  274.3771       27.94435 316.0722       28.45735 43.98372 2.281806 47.25117 2.161338 -3.267456      3.142932 0.10 
1 1 1 -3  4  31 o 23.67756 1.983423  79.90134       13.00042 6.219551      -40.1  82.92004       19.65144 77.55203       17.33620 23.82311 3.020248 23.11904 2.736964 0.7040691      4.075889 0.01 
1 1 1 -3  4  32 o 14.63514 2.747294  31.89486       10.82099 19.77962      -32.2  27.28990       15.86291 35.90274       14.79882 13.34188 3.965546 15.30575 3.532363 -1.963861      5.310663 0.02 
1 1 1 -3  4  33 o 8.112933 3.113053  7.147097       9.897353 1.719479      -133.1 23.16500       14.48671 -6.874138      13.55377 12.26937 3.819164 6.948398 3.165987 5.320971       4.960794 0.00 
1 1 1 -3  4  35 o 26.88898 2.844516  109.6412       21.04585 15.79130      -149.5 109.6412       21.04585 0.000000       0.000000 26.88898 2.844516 ?        ?        ?              ?        0.03 
1 1 1 -3  4  36 o 8.400211 3.567321  4.178928       14.58304 30.41054      -46.6  23.06942       29.89952 -1.717521      16.70467 12.59863 5.211713 8.112061 3.620874 4.486565       6.346076 0.02 
1 1 1 -3  5  1  o 519.3095 5.413441  37710.70       785.4355 126.4686      -114.1 39457.48       1164.258 36251.68       1064.042 530.9105 7.849049 508.9345 7.483175 21.97598       10.84461 0.74 
1 1 1 -3  5  2  o 634.6595 6.584717  56352.46       1167.586 107.7861      71.8   58322.85       2420.019 55754.65       1332.994 644.1334 13.44721 631.1340 7.559545 12.99933       15.42641 0.76 
1 1 1 -3  5  3  o 553.6729 5.756238  42875.57       890.4362 135.3152      -165.4 43116.89       1034.519 42185.71       1749.142 555.1144 6.670296 548.2338 11.41954 6.880615       13.22493 0.80 
1 1 1 -3  5  4  o 183.2092 2.094538  4689.771       107.2127 186.0157      -178.1 4558.156       147.9901 4835.149       155.5345 180.6049 2.932867 186.0102 2.992809 -5.405334      4.190300 0.60 
1 1 1 -3  5  5  o 431.6371 6.399840  26075.87       771.7894 119.8404      157.1  26075.87       771.7894 0.000000       0.000000 431.6371 6.399840 ?        ?        ?              ?        0.79 
1 1 1 -3  5  6  o 323.1982 2.809391  14598.65       253.6833 54.49752      -71.2  14910.84       366.4083 14311.22       351.5760 326.5598 4.015982 319.9322 3.933240 6.627594       5.621253 0.56 
1 1 1 -3  5  7  o 320.4520 2.793337  14352.34       250.0905 60.78111      146.1  15115.28       371.8129 13721.98       337.9674 328.7691 4.047834 313.2649 3.861467 15.50421       5.594273 0.64 
1 1 1 -3  5  8  o 410.6196 4.313504  23580.61       494.8581 98.24062      -116.1 23791.18       576.7542 22993.03       963.4318 412.3675 5.006054 404.8037 8.518550 7.563782       9.880601 0.82 
1 1 1 -3  5  9  o 412.4659 4.334139  23787.82       499.4612 16.57160      -130.2 23675.74       573.6808 24138.86       1015.276 411.4317 4.990704 414.9131 8.758224 -3.481354      10.08036 0.20 
1 1 1 -3  5  10 o 320.0486 3.413275  14315.15       305.2095 143.7742      20.3   14019.14       422.2743 14638.92       441.6394 316.6586 4.773013 323.5762 4.885178 -6.917664      6.829833 0.64 
1 1 1 -3  5  11 o 65.64980 1.205633  602.0966       22.11358 82.30527      145.4  518.9303       29.74470 704.8651       33.06479 60.92079 1.749376 71.03048 1.666135 -10.10969      2.415848 0.07 
1 1 1 -3  5  12 f 320.5762 3.959244  14362.86       354.6127 193.3823      175.7  14329.06       432.9470 14431.75       618.1180 320.1628 4.840086 321.1962 6.887953 -1.033417      8.418452 0.59 
1 1 1 -3  5  13 o 166.9098 2.279421  3892.393       106.2961 134.7245      129.8  3960.759       186.7092 3859.607       129.2950 168.3409 3.969770 166.1986 2.784477 2.142242       4.848958 0.27 
1 1 1 -3  5  14 o 158.7541 1.908469  3521.186       84.64883 220.8539      35.4   3452.774       117.7438 3594.370       121.7813 157.1941 2.680964 160.3844 2.717739 -3.190247      3.817548 0.43 
1 1 1 -3  5  15 f 176.8202 2.912145  4369.307       143.8652 93.22784      12.0   4155.551       195.5464 4621.522       212.4106 172.4094 4.059552 181.8148 4.181539 -9.405396      5.827970 0.25 
1 1 1 -3  5  16 o 141.4407 1.779696  2795.231       70.32844 60.59986      -126.3 2735.684       97.82631 2858.928       101.1772 139.9121 2.502589 143.0283 2.531919 -3.116165      3.559995 0.15 
1 1 1 -3  5  17 o 64.51379 1.881953  582.1040       33.88502 45.58331      -124.1 582.1040       33.88502 0.000000       0.000000 64.51379 1.881953 ?        ?        ?              ?        0.06 
1 1 1 -3  5  18 f 131.3580 1.709735  2411.414       62.74747 95.31078      23.4   2329.526       86.36958 2502.945       91.31329 129.0829 2.394866 133.7992 2.442697 -4.716278      3.420841 0.27 
1 1 1 -3  5  19 f 58.77740 1.599689  483.2185       26.24537 65.08372      167.0  468.4321       30.81194 522.3084       50.09808 57.85488 1.908812 61.02328 2.947139 -3.168400      3.511295 0.11 
1 1 1 -3  5  20 o 109.9026 1.570168  1688.317       48.21310 39.43909      87.6   1695.824       68.43398 1680.919       67.93598 110.1139 2.224430 109.6293 2.218004 0.4845810      3.141278 0.13 
1 1 1 -3  5  21 o 103.8404 1.802360  1507.666       52.28999 54.11363      -124.7 1573.991       94.53798 1478.431       62.76498 105.9495 3.197375 102.8069 2.185166 3.142654       3.872746 0.17 
1 1 1 -3  5  22 o 143.8933 1.839323  2895.512       73.94511 70.61425      -144.9 2822.832       102.5152 2974.339       106.7624 142.0022 2.583941 145.7586 2.621640 -3.756470      3.680998 0.29 
1 1 1 -3  5  23 o 73.42163 1.637811  753.7996       33.59686 98.50935      101.2  740.9714       55.66972 761.1484       42.13510 72.67809 2.746546 73.73000 2.047433 -1.051910      3.425711 0.20 
1 1 1 -3  5  24 o 90.81841 1.527407  1153.382       38.75605 19.68661      -14.9  1131.078       54.60895 1176.016       55.01193 89.88883 2.174439 91.65937 2.148173 -1.770538      3.056604 0.05 
1 1 1 -3  5  25 o 53.33839 1.654510  398.3999       24.62605 17.85321      111.1  415.5771       33.12265 377.1697       36.82359 54.42902 2.182555 51.80769 2.551876 2.621334       3.357919 0.03 
1 1 1 -3  5  26 o 44.56916 1.596380  278.3348       19.84630 18.13150      4.8    272.5776       28.49234 283.7606       27.65998 44.03002 2.324393 44.94028 2.209729 -0.9102669     3.207134 0.03 
1 1 1 -3  5  27 o 81.60052 1.554701  932.3415       35.44465 31.30196      -112.2 904.4233       49.74703 961.1275       50.51439 80.24244 2.221110 82.72825 2.187417 -2.485809      3.117391 0.09 
1 1 1 -3  5  28 o 22.88432 2.912550  75.17059       18.20048 18.92656      81.1   78.14858       19.51099 55.21001       50.51310 23.30633 3.071022 20.16976 7.154049 3.136570       7.785346 0.02 
1 1 1 -3  5  29 o 75.28506 1.546945  795.3391       32.53828 18.98980      88.3   817.9207       46.99524 774.5461       45.09568 76.13699 2.211606 74.09930 2.180634 2.037697       3.105860 0.07 
1 1 1 -3  5  30 o 49.93958 1.932382  352.2328       26.91091 42.61745      -122.2 380.2253       62.14045 345.7710       29.85582 50.75051 4.426772 49.40908 2.168053 1.341423       4.929175 0.11 
1 1 1 -3  5  31 o 34.78829 1.715650  171.2553       16.62382 46.11368      43.6   161.9061       25.81116 177.8824       21.73108 33.47375 2.785102 35.30815 2.214049 -1.834400      3.557921 0.10 
1 1 1 -3  5  32 o 6.303839 2.713264  -0.2450102     8.643770 5.603667      -83.9  4.235785       12.90940 -3.886398      11.63756 8.344503 3.435490 6.763390 3.020324 1.581114       4.574380 0.00 
1 1 1 -3  5  33 o 12.14114 3.090683  22.64964       10.50941 10.62573      -134.2 12.40231       14.19955 35.06246       15.62804 9.977765 3.751908 14.90972 3.754488 -4.931956      5.307824 0.01 
1 1 1 -3  5  34 o 28.42115 1.890538  116.5518       14.92663 3.927029      118.3  88.91759       20.45950 147.9993       21.82555 24.15993 3.102544 31.68767 2.485137 -7.527742      3.975133 0.01 
1 1 1 -3  5  35 o 20.05423 2.385368  59.94925       13.10351 2.483621      57.1   43.20038       18.20466 77.95598       18.87588 16.06546 4.055891 22.45810 3.090148 -6.392639      5.098948 0.00 
1 1 1 -3  5  36 o 10.07304 3.511094  15.49590       12.12963 10.18008      116.7  9.637243       17.31711 21.13877       16.99519 9.657124 3.977768 11.50742 4.141928 -1.850292      5.742665 0.01 
1 1 1 -3  6  1  o 388.1016 4.722358  21059.92       512.0533 164.2543      -139.0 22515.60       949.3035 20462.60       608.1030 400.8961 8.475444 382.4816 5.690571 18.41452       10.20861 0.80 
1 1 1 -3  6  2  o 82.13863 1.120157  942.5358       25.70615 40.62343      -20.7  941.6995       40.84677 943.0843       33.07802 82.09897 1.780776 82.16114 1.440994 -0.6217194E-01 2.290770 0.08 
1 1 1 -3  6  3  o 392.2343 3.372728  21502.38       369.6049 277.5732      -62.3  21825.81       530.8562 21198.09       514.9089 395.0724 4.809383 389.3558 4.733397 5.716553       6.747978 0.90 
1 1 1 -3  6  4  o 325.9837 4.018823  14856.34       366.0206 166.2986      46.6   15790.23       476.1555 13507.45       572.2562 335.9956 5.072293 310.6276 6.593860 25.36807       8.319083 0.82 
1 1 1 -3  6  5  o 362.2506 4.426070  18352.00       447.9590 125.1767      101.1  18293.45       547.3061 18470.81       779.6891 361.5720 5.417820 363.0138 7.687542 -1.441803      9.404843 0.84 
1 1 1 -3  6  6  o 249.1334 2.725245  8674.563       189.6916 42.05980      -91.2  9228.215       283.8201 8227.590       255.0148 256.8945 3.954373 242.5786 3.762722 14.31592       5.458493 0.41 
1 1 1 -3  6  7  o 38.54860 1.449547  207.9068       15.58394 119.2942      19.9   207.9068       15.58394 0.000000       0.000000 38.54860 1.449547 ?        ?        ?              ?        0.19 
1 1 1 -3  6  8  o 262.5901 2.848062  9636.704       208.9482 71.85793      -8.5   9600.681       240.1034 9749.121       424.1540 262.0801 3.279090 263.9388 5.751875 -1.858704      6.620914 0.53 
1 1 1 -3  6  9  o 183.3187 1.877514  4695.242       96.16142 144.5002      2.4    4746.606       125.1144 4621.104       150.3123 184.3096 2.429677 181.8459 2.958559 2.463699       3.828368 0.50 
1 1 1 -3  6  10 o 80.81184 1.796415  912.3808       40.55950 102.1730      -60.1  912.3808       40.55950 0.000000       0.000000 80.81184 1.796415 ?        ?        ?              ?        0.13 
1 1 1 -3  6  11 o 192.0770 2.190046  5154.558       117.5274 201.6592      135.8  5483.561       175.4216 4886.609       158.3102 198.0971 3.169524 187.0062 3.029997 11.09091       4.384833 0.43 
1 1 1 -3  6  12 o 159.1591 2.194832  3539.213       97.59860 83.92943      -59.7  3447.045       165.6904 3588.185       120.7750 157.0507 3.776128 160.2505 2.697534 -3.199829      4.640671 0.17 
1 1 1 -3  6  13 o 68.23561 2.683329  651.5964       51.05619 78.37653      -151.4 0.000000       0.000000 651.5964       51.05619 ?        ?        68.23561 2.683329 ?              ?        0.07 
1 1 1 -3  6  14 o 321.7402 3.443765  14467.53       309.5634 64.46630      -128.8 14303.48       432.5764 14639.74       443.1942 319.8378 4.840857 323.5717 4.902445 -3.733856      6.889692 0.30 
1 1 1 -3  6  15 o 150.6218 1.848647  3169.793       77.79516 93.46703      -17.7  3082.235       107.4887 3266.110       112.7367 148.5146 2.590496 152.8794 2.639402 -4.364792      3.698258 0.21 
1 1 1 -3  6  16 o 126.2574 1.895237  2227.450       66.85460 161.7429      173.0  2274.972       83.86736 2144.615       110.7257 127.5882 2.352728 123.8162 3.203503 3.771927       3.974640 0.35 
1 1 1 -3  6  17 o 62.47794 1.850789  545.9756       32.27123 59.30971      37.0   0.000000       0.000000 545.9756       32.27123 ?        ?        62.47794 1.850789 ?              ?        0.08 
1 1 1 -3  6  18 o 134.3981 2.018397  2524.895       75.78979 70.51662      -151.3 2476.914       90.52898 2637.323       138.5770 133.0958 2.434515 137.2141 3.617933 -4.118256      4.360768 0.22 
1 1 1 -3  6  19 o 318.8326 3.436626  14236.47       306.1299 47.61443      96.4   14021.38       426.1406 14465.84       440.0611 316.0279 4.826327 320.9708 4.907233 -4.942902      6.882904 0.41 
1 1 1 -3  6  20 o 100.0598 1.513587  1399.419       42.31340 97.88726      -43.5  1366.893       59.15845 1433.489       60.54606 98.86195 2.141790 101.2417 2.140503 -2.379707      3.028038 0.29 
1 1 1 -3  6  21 o 79.20124 1.415073  876.7890       31.31279 104.7865      175.6  838.5517       43.63562 917.3826       44.96001 77.40563 2.019430 80.99126 1.986906 -3.585632      2.833001 0.26 
1 1 1 -3  6  22 o 55.82561 1.944233  436.4242       30.27814 15.90090      132.3  0.000000       0.000000 436.4242       30.27814 ?        ?        55.82561 1.944233 ?              ?        0.03 
1 1 1 -3  6  23 o 45.76004 1.486124  293.0741       18.97475 40.51808      -47.4  278.1220       27.10480 307.4439       26.57183 44.52573 2.185513 46.83176 2.035676 -2.306023      2.986711 0.05 
1 1 1 -3  6  24 o 87.04291 1.510841  1059.507       36.74202 14.41533      -121.3 1030.131       51.52802 1089.892       52.40522 85.75459 2.152378 88.23684 2.125758 -2.482246      3.025158 0.04 
1 1 1 -3  6  25 o 103.3629 1.807109  1495.216       52.18669 53.76577      5.9    1490.185       65.84540 1503.714       85.58157 103.1324 2.285174 103.4549 2.963920 -0.3224106     3.742572 0.16 
1 1 1 -3  6  26 o 62.06901 1.660813  539.6495       28.77504 47.54184      167.5  541.3307       38.01974 537.3952       44.02579 62.10290 2.194672 61.82465 2.554295 0.2782478      3.367641 0.10 
1 1 1 -3  6  27 o 86.87017 1.916114  1058.202       46.50535 48.84216      -97.7  1035.344       53.64826 1127.308       93.27978 85.83881 2.238886 89.10870 3.755184 -3.269890      4.371958 0.16 
1 1 1 -3  6  28 o 43.14114 1.581913  261.3073       19.03482 40.89125      86.9   241.0408       27.32276 280.4194       26.53321 41.29910 2.378008 44.60280 2.135405 -3.303703      3.196072 0.08 
1 1 1 -3  6  29 o 25.33454 1.925293  90.82943       13.52560 4.366778      -23.5  73.93244       20.15177 104.6817       18.24607 22.54178 3.297251 27.11023 2.434845 -4.568445      4.098821 0.01 
1 1 1 -3  6  30 o 47.11081 2.326657  315.3587       30.52938 24.41850      -25.2  328.2809       35.31080 277.1004       60.75776 47.95122 2.645964 42.74794 5.193594 5.203285       5.828768 0.07 
1 1 1 -3  6  31 o 26.93261 2.290918  104.0653       17.07503 20.23944      19.9   102.3419       46.01432 104.3406       18.38791 24.64379 6.565382 26.91055 2.473319 -2.266764      7.015807 0.04 
1 1 1 -3  6  32 o 18.59324 2.201064  50.11516       11.21253 17.36280      -111.4 43.19369       16.58562 55.94109       15.21651 16.74231 3.649007 19.41832 2.892910 -2.676018      4.656628 0.02 
1 1 1 -3  6  33 o 8.568721 3.168133  9.124135       10.04096 29.05038      57.1   0.7986499      14.29269 17.23725       14.10921 8.084873 3.484494 10.91423 3.787823 -2.829359      5.146776 0.02 
1 1 1 -3  6  34 o 13.61949 3.511464  29.57786       13.44724 9.809389      -87.1  27.94510       16.78537 32.50343       22.46854 13.12435 4.114903 13.99810 4.783086 -0.8737478     6.309544 0.01 
1 1 1 -3  6  35 o 16.22701 4.055451  44.20470       18.33351 23.08558      157.3  44.20470       18.33351 0.000000       0.000000 16.22701 4.055451 ?        ?        ?              ?        0.03 
1 1 1 -3  6  36 o 30.06178 3.715508  147.0484       30.54288 17.02802      -94.7  147.0484       30.54288 0.000000       0.000000 30.06178 3.715508 ?        ?        ?              ?        0.04 
1 1 1 -3  7  1  o 268.6183 3.357693  10085.49       251.9924 128.1384      -130.8 10301.03       446.2959 9984.608       305.3181 271.3149 5.887602 267.2351 4.089293 4.079803       7.168415 0.71 
1 1 1 -3  7  2  o 276.3376 2.433772  10670.70       187.9016 57.77343      -108.7 10971.42       273.2444 10400.91       258.8089 280.1593 3.490884 272.7826 3.395875 7.376709       4.870138 0.49 
1 1 1 -3  7  3  o 204.7710 2.297233  5859.283       131.4269 180.6862      32.7   5666.643       180.1756 6078.337       192.1314 201.3489 3.202844 208.5314 3.297738 -7.182419      4.597096 0.80 
1 1 1 -3  7  4  o 170.6166 1.977411  4067.484       94.26035 68.73219      122.9  4116.458       134.7815 4020.599       131.8746 171.6200 2.810940 169.6108 2.782894 2.009216       3.955488 0.44 
1 1 1 -3  7  5  o 366.9611 3.468586  18825.91       355.6176 74.86999      115.2  18696.79       558.0333 18914.21       461.4569 365.4917 5.464769 367.7247 4.491563 -2.233063      7.073743 0.76 
1 1 1 -3  7  6  o 354.7697 5.322942  17613.63       527.6052 128.3197      6.0    17613.63       527.6052 0.000000       0.000000 354.7697 5.322942 ?        ?        ?              ?        0.86 
1 1 1 -3  7  7  o 94.66637 1.207988  1252.010       31.94988 110.0190      -85.4  1414.156       43.89457 1069.307       46.59408 100.6071 1.561606 87.48155 1.906354 13.12554       2.464304 0.34 
1 1 1 -3  7  8  o 452.1500 4.733860  28587.99       598.0106 257.1205      101.3  28768.56       694.9646 28072.88       1173.798 453.4975 5.485004 447.3972 9.390516 6.100281       10.87507 0.92 
1 1 1 -3  7  9  o 203.1556 2.284110  5766.577       129.6453 139.0536      67.7   5751.020       148.9873 5815.097       263.1113 202.8754 2.628506 203.9509 4.617458 -1.075500      5.313188 0.44 
1 1 1 -3  7  10 o 101.6343 1.972988  1443.152       56.02419 25.35303      -86.5  1443.152       56.02419 0.000000       0.000000 101.6343 1.972988 ?        ?        ?              ?        0.03 
1 1 1 -3  7  11 o 193.0793 2.541396  5208.760       137.0941 88.40948      -164.5 5293.744       241.5394 5168.372       166.5148 194.6101 4.442339 192.3204 3.098965 2.289749       5.416453 0.20 
1 1 1 -3  7  12 o 560.2318 5.826611  43892.07       911.9995 128.1600      -96.7  43823.78       1287.412 43960.86       1292.125 559.4940 8.235902 560.3659 8.253195 -0.8718872     11.65956 0.67 
1 1 1 -3  7  13 o 367.4950 3.483387  18874.42       357.6546 131.8056      20.8   19281.53       471.9335 18325.12       548.1890 371.3799 4.548326 361.9955 5.420213 9.384430       7.075731 0.55 
1 1 1 -3  7  14 o 101.5863 1.463578  1441.755       41.53957 86.10937      -98.2  1428.553       58.56318 1455.123       58.93019 101.1154 2.072986 102.0515 2.066844 -0.9360275     2.927306 0.13 
1 1 1 -3  7  15 o 63.57324 1.851294  565.1753       32.84715 123.1792      -174.5 565.1753       32.84715 0.000000       0.000000 63.57324 1.851294 ?        ?        ?              ?        0.13 
1 1 1 -3  7  16 o 239.5735 2.654897  8022.650       177.7040 67.99140      119.3  7950.050       248.9758 8098.040       253.7141 238.4171 3.737739 240.6231 3.773952 -2.206055      5.311630 0.31 
1 1 1 -3  7  17 o 106.9445 2.150360  1598.613       64.25108 88.20232      -167.4 1598.613       64.25108 0.000000       0.000000 106.9445 2.150360 ?        ?        ?              ?        0.21 
1 1 1 -3  7  18 o 36.84419 1.414726  189.9812       14.53599 88.17835      61.6   161.7529       20.51723 218.4293       20.59698 33.94440 2.174856 39.48614 1.872350 -5.541737      2.869790 0.09 
1 1 1 -3  7  19 o 95.29259 1.470855  1269.156       39.15973 72.75967      -87.2  1210.534       53.97227 1334.320       56.90444 93.04288 2.076236 97.68387 2.085031 -4.640984      2.942466 0.21 
1 1 1 -3  7  20 o 155.3064 1.919982  3372.695       83.31003 57.32469      -5.5   3208.923       113.0752 3567.150       123.2129 151.4205 2.672833 159.6387 2.762532 -8.218201      3.843906 0.27 
1 1 1 -3  7  21 o 70.64325 1.577089  697.6618       31.12702 55.47700      -144.5 691.8915       52.19038 700.8475       38.77898 70.25201 2.663841 70.76277 1.963363 -0.5107574     3.309206 0.12 
1 1 1 -3  7  22 o 36.21028 1.846043  183.8546       18.61440 24.95048      -138.9 184.7654       39.92806 183.6017       21.04083 36.04667 4.033712 36.16608 2.091253 -0.1194153     4.543586 0.03 
1 1 1 -3  7  23 o 138.0575 2.107171  2667.306       81.27752 83.70627      81.1   2734.719       145.4052 2636.671       98.02083 139.4771 3.734714 137.2048 2.557044 2.272293       4.526208 0.32 
1 1 1 -3  7  24 o 38.26829 1.596976  205.1884       17.03699 39.92347      -79.3  198.4412       24.78611 211.2312       23.45669 37.56390 2.373853 38.78035 2.173630 -1.216457      3.218672 0.05 
1 1 1 -3  7  25 o 105.2016 1.630941  1548.490       47.93705 66.54572      -89.5  1473.684       65.96820 1632.187       69.77863 102.5490 2.302461 107.9214 2.314218 -5.372337      3.264495 0.21 
1 1 1 -3  7  26 o 82.80070 1.899581  960.4624       43.94432 35.28538      107.5  978.4125       51.26715 910.7455       85.32135 83.50200 2.199428 80.19695 3.818903 3.305046       4.406984 0.10 
1 1 1 -3  7  27 o 15.50114 2.873749  34.93632       11.98764 40.10382      127.0  31.20034       18.21033 37.79336       15.92478 14.63287 4.221558 16.01843 3.641117 -1.385554      5.574880 0.03 
1 1 1 -3  7  28 o 29.20476 1.769747  120.1736       14.37251 54.11993      -127.5 112.2307       21.64301 126.4395       19.22309 28.03598 2.800498 29.86965 2.321687 -1.833662      3.637722 0.07 
1 1 1 -3  7  29 o 76.47385 1.697670  821.9917       36.27245 40.42319      -41.6  755.2943       56.97818 867.4403       47.03426 72.87108 2.803843 78.38673 2.149667 -5.515656      3.533073 0.16 
1 1 1 -3  7  30 o 32.78914 1.678557  151.8256       15.32602 31.89129      99.9   140.6941       22.84508 160.9355       20.66679 31.31214 2.635824 33.63020 2.211822 -2.318060      3.440891 0.06 
1 1 1 -3  7  31 o 32.87704 1.685631  153.1429       15.43170 7.532678      -60.5  154.5209       22.50871 151.9207       21.19770 32.76196 2.477425 32.53261 2.347959 0.2293434      3.413290 0.02 
1 1 1 -3  7  32 o 26.99733 2.365701  105.6091       17.66383 3.818038      92.6   46.92182       41.78275 118.3802       19.49125 17.15702 6.439250 28.54988 2.467772 -11.39286      6.895929 0.01 
1 1 1 -3  7  33 o 6.896190 3.133188  -6.019724      13.15548 28.65978      -162.1 -6.040444      14.39150 -5.914402      32.44613 7.248352 3.286811 10.90841 4.941981 -3.660056      5.935175 0.01 
1 1 1 -3  7  34 o 19.53132 3.594578  60.50476       18.89252 11.50335      134.1  60.50476       18.89252 0.000000       0.000000 19.53132 3.594578 ?        ?        ?              ?        0.02 
1 1 1 -3  7  35 o 32.76997 2.096593  157.2887       19.09487 8.858669      36.0   113.9164       23.86199 234.5136       31.84045 27.03012 3.223143 39.21246 2.927451 -12.18234      4.354150 0.02 
1 1 1 -3  7  36 o 14.45238 5.612618  39.66488       32.45365 4.728921      -24.0  39.66488       32.45365 0.000000       0.000000 14.45238 5.612618 ?        ?        ?              ?        0.01 
1 1 1 -3  8  1  o 572.5322 5.326302  45871.11       851.9940 78.90891      72.2   45654.83       1339.539 46018.05       1104.105 570.4398 8.404943 573.1106 6.895429 -2.670837      10.87152 0.86 
1 1 1 -3  8  2  o 463.1288 4.845101  30006.88       626.9247 120.7779      -158.4 30383.64       1270.104 29885.52       720.8613 464.9825 9.776690 462.0803 5.583718 2.902222       11.25884 0.89 
1 1 1 -3  8  3  o 425.0309 3.640717  25257.61       432.3329 79.30909      -24.1  25595.15       620.1055 24938.36       603.0723 427.6734 5.189704 422.1612 5.113052 5.512146       7.285350 0.81 
1 1 1 -3  8  4  o 340.7356 3.237593  16229.60       308.2127 77.47439      -147.6 16836.84       505.5324 15870.35       388.8392 346.8653 5.216477 336.8721 4.131371 9.993164       6.654312 0.75 
1 1 1 -3  8  5  o 247.8559 2.709343  8585.737       187.6178 110.4718      -159.3 8481.275       261.6347 8696.319       269.1899 246.2890 3.802239 249.3882 3.863421 -3.099197      5.420613 0.73 
1 1 1 -3  8  6  o 132.9353 1.481148  2468.959       55.01099 74.19439      48.1   2538.326       88.44683 2425.194       70.25278 134.7774 2.348845 131.7465 1.908594 3.030899       3.026516 0.32 
1 1 1 -3  8  7  o 22.64053 1.094138  71.77790       6.900523 153.3788      -111.0 49.99836       8.316441 119.9113       12.36336 18.85018 1.594034 29.25725 1.517677 -10.40707      2.200974 0.09 
1 1 1 -3  8  8  o 319.8317 3.410552  14295.81       304.7593 71.15445      -146.9 14308.43       351.9236 14257.97       609.4256 319.9501 3.936908 319.2031 6.833494 0.7470398      7.886437 0.39 
1 1 1 -3  8  9  o 189.5309 2.160361  5018.842       114.3977 76.20148      -110.2 5099.140       133.5230 4797.217       221.8263 191.0364 2.501665 185.2599 4.285691 5.776566       4.962406 0.21 
1 1 1 -3  8  10 f 370.6931 4.529781  19207.49       469.1401 175.8062      -83.2  19269.07       815.0959 19176.98       573.6917 371.0629 7.862313 370.3433 5.544511 0.7196655      9.620685 0.63 
1 1 1 -3  8  11 o 574.2945 5.340211  46113.97       856.8482 137.8909      140.0  46951.05       1127.357 44968.98       1318.504 579.3047 6.965359 566.7632 8.326625 12.54156       10.85582 0.71 
1 1 1 -3  8  12 o 619.2822 5.748209  53635.06       994.5622 86.85808      -131.4 53707.70       1285.639 53526.80       1569.498 619.4670 7.428308 618.1335 9.087988 1.333435       11.73760 0.59 
1 1 1 -3  8  13 o 452.5287 5.478820  28640.99       692.6981 87.65398      127.6  28640.99       692.6981 0.000000       0.000000 452.5287 5.478820 ?        ?        ?              ?        0.51 
1 1 1 -3  8  15 o 268.6347 2.933500  10087.01       220.1705 71.39294      145.9  9574.236       295.1258 10730.57       330.6258 261.6484 4.037181 276.9798 4.272458 -15.33142      5.878157 0.33 
1 1 1 -3  8  16 o 271.6227 3.427514  10318.52       260.1095 75.35217      52.9   10301.02       317.0930 10354.50       454.7826 271.3154 4.183131 271.7725 5.989459 -0.4570923     7.305628 0.41 
1 1 1 -3  8  17 o 203.8436 2.686482  5810.609       153.0002 73.97220      -69.1  5528.640       252.9904 5973.207       192.1141 198.6443 4.558448 206.6192 3.327957 -7.974854      5.644001 0.33 
1 1 1 -3  8  18 o 109.2360 1.756996  1667.940       53.62255 12.60093      19.7   1631.174       65.73055 1741.092       92.71749 108.0075 2.178223 111.5018 2.978916 -3.494240      3.690338 0.04 
1 1 1 -3  8  19 o 200.6711 2.311859  5632.656       129.6155 20.19615      112.6  5582.854       181.3905 5684.616       185.2794 199.6556 3.251789 201.4606 3.291746 -1.805023      4.627064 0.13 
1 1 1 -3  8  20 o 20.22901 2.037660  57.80921       11.35965 33.42210      145.6  47.59022       18.86411 63.62315       14.22878 18.07942 3.852509 21.18314 2.449241 -3.103714      4.565151 0.02 
1 1 1 -3  8  21 o 149.2802 1.877988  3116.519       78.32594 92.32216      51.9   3016.527       107.8819 3227.982       113.9024 146.7871 2.630569 151.8378 2.684986 -5.050735      3.758862 0.41 
1 1 1 -3  8  22 o 42.52042 1.449828  253.0521       17.19844 78.46632      -148.3 229.9482       24.64502 274.9842       24.01187 40.47799 2.187337 44.29447 1.945027 -3.816479      2.927042 0.10 
1 1 1 -3  8  23 o 96.90620 1.542464  1313.180       41.76163 41.65386      -94.0  1281.518       58.41043 1346.290       59.73145 95.68203 2.184989 98.07074 2.179981 -2.388710      3.086502 0.12 
1 1 1 -3  8  24 o 16.21295 3.209771  38.20184       14.02474 34.00439      -125.0 133.9287       40.03592 24.81180       14.97352 30.40771 4.877383 13.15493 3.837744 17.25278       6.206217 0.02 
1 1 1 -3  8  25 o 98.15779 1.912068  1349.124       52.43713 32.31164      124.9  1329.871       61.43707 1400.780       100.6322 97.40981 2.257444 99.65311 3.620411 -2.243301      4.266548 0.10 
1 1 1 -3  8  26 o 82.00459 1.535284  941.3262       35.17529 63.31180      55.4   924.1348       49.97891 958.1999       49.51506 81.13492 2.206844 82.62869 2.146662 -1.493774      3.078688 0.18 
1 1 1 -3  8  27 o 43.23899 1.576914  262.3340       19.01807 35.75835      169.2  259.1646       28.14524 264.9970       25.79890 42.85941 2.359537 43.37880 2.135254 -0.5193901     3.182251 0.07 
1 1 1 -3  8  28 o 48.93331 1.774840  336.7471       24.22449 41.08931      -109.4 329.0448       36.21247 342.9857       32.59030 48.15772 2.702259 49.25576 2.375212 -1.098042      3.597755 0.10 
1 1 1 -3  8  29 o 40.15390 1.594291  226.9026       17.85016 36.68760      -18.6  202.2074       26.04116 248.7894       24.51572 37.70035 2.486194 41.93829 2.098967 -4.237946      3.253740 0.08 
1 1 1 -3  8  30 o 45.53004 1.552647  292.1464       19.72177 11.16673      76.8   279.1894       28.80185 303.5845       27.06106 44.26223 2.337321 46.24728 2.099821 -1.985046      3.142024 0.03 
1 1 1 -3  8  31 f 22.37344 2.007344  71.71977       12.41452 40.29156      -141.8 75.86707       18.22640 68.13049       16.95592 22.70408 2.942476 21.51602 2.893962 1.188066       4.127127 0.06 
1 1 1 -3  8  32 o 7.052634 3.136890  -3.328960      12.42356 10.73088      101.5  -1.979338      13.28626 -12.72064      35.04842 7.482724 3.289788 11.01284 5.045615 -3.530111      6.023366 0.00 
1 1 1 -3  8  33 o 9.532681 3.677512  10.68900       13.86399 14.77585      5.6    -2.392879      38.48054 12.64040       14.86209 11.91718 5.392164 10.04684 3.824659 1.870348       6.610858 0.01 
1 1 1 -3  8  34 o 11.68739 3.475721  21.72198       12.18347 22.66677      -133.2 2.587065       17.37176 40.24494       17.09172 8.870964 3.832505 15.63234 3.920733 -6.761378      5.482722 0.02 
1 1 1 -3  8  35 o 10.46649 3.825424  16.27582       14.57104 43.36177      24.0   80.85754       31.93579 -0.7029373     16.37479 20.61215 5.459586 8.174891 3.620567 12.43726       6.550999 0.03 
1 1 1 -3  9  1  o 137.9909 1.703987  2660.479       65.69427 72.66816      -1.4   3096.482       104.6803 2377.190       84.37921 148.8534 2.517072 130.4276 2.315556 18.42580       3.420153 0.39 
1 1 1 -3  9  2  o 230.5451 2.277042  7427.325       146.6688 31.69416      -155.2 7219.745       225.5137 7579.495       193.0839 227.2483 3.551907 232.8687 2.967727 -5.620407      4.628547 0.28 
1 1 1 -3  9  3  o 151.2618 3.624878  3198.781       153.1910 14.43002      -167.8 3198.781       153.1910 0.000000       0.000000 151.2618 3.624878 ?        ?        ?              ?        0.08 
1 1 1 -3  9  4  o 383.7371 5.739061  20609.07       615.2979 105.0789      -7.7   0.000000       0.000000 20609.07       615.2979 ?        ?        383.7371 5.739061 ?              ?        0.80 
1 1 1 -3  9  5  o 272.6799 2.946929  10391.54       224.5089 131.5919      68.0   10508.63       320.8405 10279.18       314.2686 274.1499 4.188806 271.1427 4.148510 3.007141       5.895442 0.74 
1 1 1 -3  9  6  o 161.3987 2.685537  3640.130       121.0994 118.9567      -132.5 0.000000       0.000000 3640.130       121.0994 ?        ?        161.3987 2.685537 ?              ?        0.45 
1 1 1 -3  9  7  o 297.9105 2.612166  12401.09       217.4190 264.9099      -121.7 12518.01       310.0590 12287.99       304.9583 299.2740 3.708211 296.5127 3.681174 2.761322       5.225120 0.80 
1 1 1 -3  9  8  o 109.2026 2.956894  1667.568       90.13216 245.2974      12.5   1667.568       90.13216 0.000000       0.000000 109.2026 2.956894 ?        ?        ?              ?        0.37 
1 1 1 -3  9  9  o 371.4425 4.548437  19285.42       472.0245 94.29980      -87.1  18569.36       554.1395 21178.79       901.0813 364.4336 5.442393 388.9736 8.291498 -24.54004      9.918094 0.41 
1 1 1 -3  9  10 o 484.1207 5.206142  32767.78       704.1747 106.6636      -56.3  40395.50       983.0961 24730.88       1009.121 537.3934 6.547761 420.2819 8.593926 117.1115       10.80411 0.56 
1 1 1 -3  9  11 o 174.8153 2.339269  4269.911       114.2537 115.8153      62.1   4269.911       114.2537 0.000000       0.000000 174.8153 2.339269 ?        ?        ?              ?        0.26 
1 1 1 -3  9  12 o 286.1387 2.759501  11440.84       220.6063 151.9633      -178.4 11389.53       283.2607 11519.95       351.6983 285.4695 3.551533 287.0635 4.385119 -1.594055      5.642930 0.52 
1 1 1 -3  9  13 o 96.15258 1.994446  1291.755       53.57893 157.4506      -100.6 0.000000       0.000000 1291.755       53.57893 ?        ?        96.15258 1.994446 ?              ?        0.23 
1 1 1 -3  9  14 o 202.0918 2.302993  5707.063       130.0326 69.67641      59.6   5649.491       148.2461 5899.125       270.7687 201.0602 2.639042 205.3626 4.719176 -4.302460      5.406956 0.23 
1 1 1 -3  9  15 o 206.0151 3.325400  5934.455       191.4052 127.4168      143.1  5992.701       270.6879 5876.208       270.6879 206.9297 4.682041 204.9048 4.728309 2.024872       6.654202 0.47 
1 1 1 -3  9  16 o 263.4904 2.885770  9708.170       212.4406 52.03950      -149.4 9374.728       289.9766 10094.47       312.1162 258.8076 4.010284 268.5395 4.160038 -9.731903      5.778261 0.31 
1 1 1 -3  9  17 o 57.68684 1.302059  465.0055       20.98545 99.65989      4.0    451.5654       29.67806 478.4453       29.67775 56.80763 1.872457 58.47840 1.818666 -1.670769      2.610295 0.14 
1 1 1 -3  9  18 o 89.51456 1.634226  1120.023       40.87114 67.46788      -153.7 1116.231       70.04021 1121.980       50.32862 89.26685 2.811826 89.57906 2.010933 -0.3122101     3.456908 0.18 
1 1 1 -3  9  19 o 110.6071 1.804225  1710.448       55.75513 44.46466      7.1    1630.328       92.82626 1755.666       69.73576 107.8554 3.083644 112.0351 2.227874 -4.179718      3.804245 0.15 
1 1 1 -3  9  20 o 201.2184 2.660954  5667.905       149.5946 31.85167      -115.3 5526.433       180.0591 5983.153       268.7850 198.5904 3.245233 206.2935 4.663465 -7.703079      5.681500 0.20 
1 1 1 -3  9  21 o 45.97186 1.677211  295.9020       21.50612 44.28100      142.3  246.1629       40.74009 315.1170       25.32173 41.74474 3.526029 47.42726 1.914910 -5.682518      4.012450 0.06 
1 1 1 -3  9  22 f 43.46740 1.467063  264.4612       17.79100 53.04750      141.4  227.3176       25.36055 300.4542       24.96467 40.23593 2.265120 46.30296 1.934031 -6.067028      2.978463 0.07 
1 1 1 -3  9  23 o 79.44022 1.630554  882.6546       36.18982 82.01496      -9.5   849.6547       45.80397 937.4816       59.03964 77.88099 2.106978 81.75417 2.588037 -3.873177      3.337258 0.20 
1 1 1 -3  9  24 o 132.3192 2.104856  2451.918       77.81367 63.20355      128.9  2399.638       91.76084 2585.761       146.8216 130.8323 2.510334 135.4246 3.884458 -4.592285      4.625018 0.25 
1 1 1 -3  9  25 o 68.79111 1.778442  662.9876       34.15219 72.85523      -153.2 645.4854       66.33655 669.2996       39.83733 67.58926 3.525071 69.08311 2.066313 -1.493843      4.086047 0.17 
1 1 1 -3  9  26 o 71.12907 1.504134  708.3123       29.89128 53.62416      -10.1  689.5327       42.82458 726.1541       41.74154 70.06038 2.190502 71.91814 2.079580 -1.857758      3.020422 0.14 
1 1 1 -3  9  27 o 98.69398 1.797593  1366.849       49.56703 11.55074      15.5   1223.749       78.00163 1463.774       64.19497 92.96283 3.007152 102.0025 2.252575 -9.039703      3.757267 0.05 
1 1 1 -3  9  28 o 47.48579 1.508337  316.6583       19.98580 7.680380      -70.2  322.2013       29.64196 312.0381       27.06226 47.75316 2.227885 47.03010 2.064605 0.7230568      3.037443 0.02 
1 1 1 -3  9  29 o 47.81912 1.626552  321.9198       21.69940 17.98901      163.7  316.7304       29.88358 327.7079       31.56020 47.25933 2.269896 48.04483 2.358367 -0.7854996     3.273274 0.05 
1 1 1 -3  9  30 o 40.78722 1.579673  234.7591       17.96720 14.36012      -152.3 203.7696       25.86291 263.6666       24.97905 37.71882 2.467743 43.07252 2.081867 -5.353703      3.228611 0.03 
1 1 1 -3  9  31 o 11.30200 3.703039  18.63892       13.48487 7.401264      31.5   20.10091       14.47415 9.027246       37.11240 11.70290 3.836586 13.14780 5.639995 -1.444906      6.821212 0.01 
1 1 1 -3  9  32 o 25.52599 2.431909  95.08475       17.13432 19.56985      -19.6  99.19031       19.47967 81.04852       36.01813 25.93559 2.729134 21.51145 5.842902 4.424137       6.448851 0.04 
1 1 1 -3  9  33 o 15.25032 2.931471  35.66458       12.03672 20.19569      125.3  21.48068       17.00822 49.89618       17.03680 11.87448 4.156382 17.78060 3.553848 -5.906120      5.468578 0.02 
1 1 1 -3  9  34 o 10.25876 3.526131  15.89439       12.21566 11.95447      -36.7  -1.459970      17.75331 31.49874       16.83440 8.444966 3.753392 13.72573 4.086534 -5.280762      5.548668 0.01 
1 1 1 -3  9  35 o 18.00648 5.744137  65.44611       32.58147 12.84699      -26.6  65.44611       32.58147 0.000000       0.000000 18.00648 5.744137 ?        ?        ?              ?        0.02 
1 1 1 -3  10 1  o 370.7791 3.504145  19216.77       363.0013 136.8535      54.2   18835.77       562.2584 19489.09       475.3411 366.9203 5.484706 373.3170 4.557396 -6.396729      7.131050 0.82 
1 1 1 -3  10 2  o 223.8783 2.220308  7003.444       138.8788 72.76672      -72.4  7095.083       181.7289 6874.790       215.3264 225.3191 2.886789 221.7729 3.475185 3.546234       4.517794 0.45 
1 1 1 -3  10 3  o 276.5187 2.670816  10685.06       206.3381 82.85679      106.8  11114.21       338.9256 10432.33       260.0932 281.9410 4.302643 273.1999 3.407514 8.741089       5.488523 0.55 
1 1 1 -3  10 4  o 212.7811 2.126155  6326.050       126.3976 37.91930      -29.7  6620.325       207.9700 6153.680       159.1680 217.6398 3.420200 209.8491 2.714800 7.790680       4.366682 0.21 
1 1 1 -3  10 5  o 226.1617 2.887220  7147.589       182.4357 89.03265      -117.0 7587.317       333.9827 6960.584       217.8006 232.9333 5.131939 223.1667 3.493163 9.766556       6.207978 0.38 
1 1 1 -3  10 6  o 331.9501 3.161602  15398.39       293.2182 195.9841      -161.6 15812.25       475.9991 15145.31       372.2264 336.2910 5.066174 329.1749 4.047340 7.116150       6.484372 0.73 
1 1 1 -3  10 7  o 322.6439 3.450366  14547.48       311.0280 76.92982      47.6   14380.19       612.9639 14605.49       360.9466 320.6103 6.843001 323.2662 3.996427 -2.655914      7.924525 0.35 
1 1 1 -3  10 8  o 130.6250 1.898343  2383.858       69.28066 151.0502      3.1    2270.912       81.09918 2688.886       133.2760 127.4900 2.276824 138.7137 3.438919 -11.22366      4.124329 0.25 
1 1 1 -3  10 9  o 379.9561 4.019508  20177.29       426.6947 271.2697      158.1  20226.38       493.9508 20032.96       847.0107 380.3863 4.647806 378.3163 8.013515 2.070007       9.263829 0.79 
1 1 1 -3  10 10 o 389.3740 4.743313  21195.26       516.0118 83.38062      -114.1 21195.26       516.0118 0.000000       0.000000 389.3740 4.743313 ?        ?        ?              ?        0.40 
1 1 1 -3  10 11 o 77.11497 1.504798  830.7957       32.42110 122.1433      92.7   1007.463       41.97329 569.4785       51.04804 84.91789 1.769143 63.77390 2.872376 21.14399       3.373487 0.13 
1 1 1 -3  10 12 o 283.0736 2.741724  11197.44       216.8372 32.21136      141.0  10799.35       269.0458 11935.29       366.2887 277.9697 3.464320 292.1729 4.487173 -14.20319      5.668883 0.14 
1 1 1 -3  10 13 o 104.4694 1.730910  1524.852       50.52129 164.0117      4.1    1510.975       60.39725 1557.186       92.19342 103.9893 2.078824 105.5058 3.131074 -1.516525      3.758342 0.27 
1 1 1 -3  10 14 o 67.58080 1.465689  638.1104       27.67426 15.60387      168.6  638.1104       27.67426 0.000000       0.000000 67.58080 1.465689 ?        ?        ?              ?        0.02 
1 1 1 -3  10 15 o 168.0396 1.784586  3945.896       83.78378 28.59603      144.0  3803.959       104.6516 4199.279       139.8255 164.9730 2.270502 173.3052 2.887778 -8.332199      3.673478 0.11 
1 1 1 -3  10 16 o 152.7112 2.677035  3261.144       114.2183 49.00414      27.0   3114.753       153.0544 3445.135       171.5880 149.1766 3.672266 156.8681 3.915087 -7.691483      5.367815 0.18 
1 1 1 -3  10 17 o 111.3050 2.200273  1732.320       68.42298 62.07555      -125.8 1732.320       68.42298 0.000000       0.000000 111.3050 2.200273 ?        ?        ?              ?        0.21 
1 1 1 -3  10 18 o 125.5128 1.669430  2202.179       58.54193 28.83509      99.4   2039.153       78.34712 2408.262       88.08791 120.7392 2.322543 131.2065 2.402981 -10.46722      3.341934 0.12 
1 1 1 -3  10 19 o 97.30066 1.483748  1323.356       40.33544 131.4075      -23.7  1263.465       55.39687 1390.934       58.84501 95.04520 2.086144 99.72296 2.112047 -4.677765      2.968626 0.38 
1 1 1 -3  10 20 o 47.30019 1.379048  312.9920       18.20494 85.52135      -152.7 288.4195       25.72635 337.6385       25.76504 45.36345 2.035018 49.09956 1.881685 -3.736111      2.771649 0.13 
1 1 1 -3  10 21 o 129.8746 1.959978  2359.523       71.11910 45.26427      50.8   2232.661       84.80387 2660.240       130.5654 126.2915 2.403427 137.7145 3.393419 -11.42308      4.158336 0.18 
1 1 1 -3  10 22 o 46.98504 1.994545  309.4508       26.12313 77.64083      -23.1  0.000000       0.000000 309.4508       26.12313 ?        ?        46.98504 1.994545 ?              ?        0.11 
1 1 1 -3  10 23 o 95.57729 1.540550  1277.631       41.13781 101.6129      107.7  1205.329       56.58804 1358.669       59.90923 92.77811 2.183073 98.50365 2.176860 -5.725540      3.082942 0.29 
1 1 1 -3  10 24 o 72.81771 1.476537  741.6888       30.03946 27.27199      134.3  694.6237       41.80323 791.9410       43.19542 70.38813 2.128132 75.16989 2.058695 -4.781761      2.960941 0.06 
1 1 1 -3  10 25 o 69.20274 1.489827  670.1627       28.80513 65.78130      -91.7  663.0765       41.56606 676.7101       39.95491 68.73577 2.167146 69.45476 2.061286 -0.7189865     2.990890 0.16 
1 1 1 -3  10 26 o 64.59975 1.652663  585.0892       29.80364 49.17774      -13.2  530.3292       48.48277 618.3521       37.78638 61.28022 2.839478 66.34930 2.040821 -5.069080      3.496796 0.12 
1 1 1 -3  10 27 o 70.55620 1.503500  697.8704       29.63804 20.04462      69.5   680.1730       42.71984 714.2934       41.15309 69.48226 2.203404 71.24059 2.069783 -1.758331      3.023077 0.07 
1 1 1 -3  10 28 o 47.67534 1.534353  319.3793       20.41098 42.36454      137.0  307.4742       29.80297 329.8960       28.01125 46.60883 2.295720 48.33801 2.078975 -1.729179      3.097171 0.11 
1 1 1 -3  10 29 o 34.53396 1.639425  168.2166       15.77274 15.46991      -109.2 153.9412       23.24691 180.3941       21.47084 32.80452 2.556592 35.63955 2.166518 -2.835037      3.351114 0.03 
1 1 1 -3  10 30 o 23.02281 3.103809  78.01495       19.45666 21.00731      -101.8 78.01495       19.45666 0.000000       0.000000 23.02281 3.103809 ?        ?        ?              ?        0.03 
1 1 1 -3  10 31 o 19.24546 2.190520  53.65538       11.56902 18.16763      77.8   38.09451       17.18208 66.56081       15.64750 15.60637 3.940522 21.28257 2.691640 -5.676197      4.772069 0.02 
1 1 1 -3  10 32 o 8.115520 3.090028  7.449854       9.702222 33.32943      -107.5 -4.078802      14.32893 17.21040       13.18444 7.468910 3.342260 10.82197 3.664503 -3.353065      4.959766 0.02 
1 1 1 -3  10 33 o 11.78255 3.387267  21.89662       11.74338 9.653857      -26.7  6.614047       17.07416 35.61599       16.17739 9.389699 3.915856 14.78693 3.871134 -5.397231      5.506324 0.01 
1 1 1 -3  10 34 o 9.071758 3.651402  8.677138       14.19494 18.20668      86.6   -0.1032777     30.64426 11.07584       16.01695 10.67659 4.823176 9.756487 3.895137 0.9200983      6.199606 0.01 
1 1 1 -3  10 35 o 9.749692 3.707662  13.24949       13.95764 18.41488      -118.0 -2.295484      25.70609 19.74839       16.62115 9.630898 4.377274 11.17984 4.085757 -1.548942      5.987815 0.01 
1 1 1 -3  11 1  o 524.2642 5.471536  38438.58       801.4385 164.0860      131.9  41105.65       1215.156 36385.28       1066.206 541.7980 8.027565 509.8210 7.485355 31.97699       10.97599 0.83 
1 1 1 -3  11 2  o 408.6082 3.843466  23336.35       438.7740 255.8664      -168.3 23043.12       684.2776 23541.10       571.8002 405.8700 6.034407 410.3199 4.987822 -4.449921      7.828949 0.86 
1 1 1 -3  11 3  o 312.6860 2.992636  13662.71       261.4407 14.14920      117.1  13891.78       420.1085 13517.93       333.9962 315.2186 4.770225 310.9925 3.843977 4.226044       6.126272 0.08 
1 1 1 -3  11 4  o 451.3727 4.227915  28478.28       533.1782 148.8671      28.5   29558.27       876.9088 27844.84       671.5753 459.6288 6.828674 446.2407 5.386600 13.38809       8.697486 0.74 
1 1 1 -3  11 5  f 195.3820 1.984669  5333.396       108.3386 50.64842      -168.9 5424.147       173.5308 5275.428       138.6878 197.0186 3.152524 194.3094 2.554664 2.709259       4.057674 0.15 
1 1 1 -3  11 6  o 311.7267 3.862051  13580.75       336.3587 96.07651      54.4   0.000000       0.000000 13580.75       336.3587 ?        ?        311.7267 3.862051 ?              ?        0.37 
1 1 1 -3  11 7  o 602.6478 5.626188  50783.25       947.3023 278.9928      95.9   54232.87       1606.427 48944.15       1172.947 622.2787 9.239859 591.4687 7.097996 30.81000       11.65146 0.88 
1 1 1 -3  11 8  o 203.1288 3.257781  5765.908       184.8860 126.0338      114.7  6118.743       275.0751 5475.167       249.6997 209.2139 4.705979 197.9110 4.515825 11.30284       6.522186 0.33 
1 1 1 -3  11 9  o 356.3246 5.354800  17753.76       533.0891 231.5508      -80.9  18436.44       782.5531 17162.65       728.1835 362.9226 7.717719 350.1854 7.442724 12.73718       10.72182 0.73 
1 1 1 -3  11 10 o 240.8285 2.668737  8104.199       179.5661 56.02310      -2.2   8074.360       206.5570 8196.519       363.3234 240.3744 3.075678 242.0997 5.371410 -1.725342      6.189656 0.19 
1 1 1 -3  11 11 o 216.7744 2.789550  6566.570       168.9480 86.32981      -14.7  6566.570       168.9480 0.000000       0.000000 216.7744 2.789550 ?        ?        ?              ?        0.29 
1 1 1 -3  11 12 o 111.2340 1.759763  1728.715       54.68930 131.8053      50.8   1906.668       69.14249 1431.335       89.38187 116.8148 2.118538 101.1482 3.166765 15.66663       3.810066 0.24 
1 1 1 -3  11 13 o 284.8800 2.754099  11342.93       219.2059 54.14358      52.5   11492.48       286.2856 11130.99       340.7997 286.7022 3.574026 282.1012 4.323978 4.600983       5.609853 0.27 
1 1 1 -3  11 14 o 70.63519 1.453639  697.1204       28.68722 88.75232      -71.9  697.1204       28.68722 0.000000       0.000000 70.63519 1.453639 ?        ?        ?              ?        0.13 
1 1 1 -3  11 15 o 172.3117 2.334052  4150.611       112.3663 98.62719      67.3   4150.611       112.3663 0.000000       0.000000 172.3117 2.334052 ?        ?        ?              ?        0.39 
1 1 1 -3  11 16 o 65.73798 1.477050  603.9217       27.12828 126.0716      113.5  632.1173       48.31209 590.9374       32.78492 67.17929 2.578795 64.99617 1.807163 2.183121       3.148972 0.21 
1 1 1 -3  11 17 o 66.77892 1.193057  623.1622       22.25928 111.2231      -44.7  596.9849       28.61822 663.2521       35.41594 65.35355 1.567338 68.85335 1.842695 -3.499802      2.419106 0.23 
1 1 1 -3  11 18 o 88.14223 1.435894  1085.884       35.36040 11.64037      146.0  1001.775       48.96362 1177.566       51.12040 84.63515 2.070675 91.76482 1.993918 -7.129662      2.874613 0.03 
1 1 1 -3  11 19 o 203.8667 2.341051  5815.476       133.3423 36.85299      127.9  5498.022       178.5965 6215.317       200.4364 198.0782 3.227196 210.5658 3.407046 -12.48758      4.692841 0.24 
1 1 1 -3  11 20 o 101.9027 1.519225  1451.741       43.25325 5.729523      -160.3 1380.359       59.15239 1533.764       63.40775 99.32851 2.131511 104.6998 2.167632 -5.371300      3.040061 0.02 
1 1 1 -3  11 21 o 109.7074 1.586874  1682.960       48.63951 29.09287      86.5   1558.227       65.00757 1841.597       73.31207 105.5161 2.205131 114.7017 2.287678 -9.185555      3.177432 0.10 
1 1 1 -3  11 22 o 42.35722 1.547356  251.2367       18.28092 26.47054      -42.8  244.3138       24.89390 259.3400       26.93251 41.72200 2.142764 42.97908 2.250738 -1.257088      3.107613 0.04 
1 1 1 -3  11 23 o 41.08403 1.527021  236.4192       17.49736 46.31025      -47.3  229.7365       25.92745 242.0081       23.71087 40.42881 2.304949 41.52375 2.050146 -1.094948      3.084784 0.06 
1 1 1 -3  11 24 o 112.8885 1.656339  1783.526       52.24082 33.53510      -96.5  1734.140       72.69040 1836.282       75.12930 111.2130 2.339434 114.4395 2.349754 -3.226563      3.315765 0.13 
1 1 1 -3  11 25 o 125.8324 2.008133  2219.818       70.59854 120.1167      119.4  2075.866       114.0508 2309.240       89.89053 121.2465 3.370076 128.2135 2.509397 -6.967010      4.201724 0.49 
1 1 1 -3  11 26 o 47.62798 1.518302  318.1331       20.17790 31.81142      -92.0  283.9068       29.37122 348.7248       27.76796 44.86420 2.351418 49.79770 1.999899 -4.933495      3.086870 0.07 
1 1 1 -3  11 27 o 49.65309 1.513914  346.0990       20.97736 19.89529      28.1   315.5551       30.85697 372.3453       28.60390 47.24570 2.344982 51.41199 1.995149 -4.166283      3.078889 0.05 
1 1 1 -3  11 28 o 37.66743 1.576434  199.6797       16.55357 39.19276      161.0  179.2519       24.93421 215.7791       22.13546 35.47431 2.532425 39.06482 2.035130 -3.590504      3.248835 0.08 
1 1 1 -3  11 29 o 15.16678 3.665579  34.76234       15.35871 32.84764      -66.3  29.89392       16.32954 72.09193       45.21750 14.07548 3.977350 21.10546 6.770531 -7.029983      7.852351 0.03 
1 1 1 -3  11 30 o 25.86475 1.809796  95.22376       12.99570 31.38827      129.0  79.71494       19.48313 107.6547       17.44302 23.23967 3.076139 27.35710 2.303511 -4.117430      3.843019 0.06 
1 1 1 -3  11 31 o 49.42049 1.653886  346.8237       22.80401 14.76825      38.7   264.8998       28.64805 488.5064       37.67456 42.79185 2.405891 58.21455 2.321012 -15.42270      3.342963 0.05 
1 1 1 -3  11 32 o 19.55029 2.242735  55.99101       12.02862 31.73661      -112.0 35.55899       18.97363 69.72123       15.55369 14.74218 4.325418 21.66887 2.622422 -6.926695      5.058293 0.05 
1 1 1 -3  11 33 o 8.475179 3.168775  9.082537       10.09836 43.56096      67.5   -6.696873      13.73675 27.63778       14.89607 6.918705 3.165703 13.03275 3.834905 -6.114040      4.972743 0.03 
1 1 1 -3  11 34 o 9.398432 3.497027  12.18507       12.26963 15.67656      -71.6  -10.67666      19.49239 27.18745       15.79031 7.884690 3.665369 12.75038 3.990115 -4.865691      5.418113 0.01 
1 1 1 -3  11 35 o 7.354270 3.493393  -16.49611      19.46268 14.17565      -139.0 -16.49611      19.46268 0.000000       0.000000 7.354270 3.493393 ?        ?        ?              ?        0.01 
1 1 1 -3  12 1  o 501.5447 5.236413  35169.40       733.7604 105.7387      -77.6  35459.63       854.6824 34355.86       1430.937 503.5367 6.075232 495.1068 10.34453 8.429901       11.99657 0.60 
1 1 1 -3  12 2  o 195.7178 3.141658  5352.699       171.7908 155.4179      117.8  0.000000       0.000000 5352.699       171.7908 ?        ?        195.7178 3.141658 ?              ?        0.39 
1 1 1 -3  12 3  o 187.8463 3.037970  4930.693       159.4399 99.29930      -143.7 0.000000       0.000000 4930.693       159.4399 ?        ?        187.8463 3.037970 ?              ?        0.25 
1 1 1 -3  12 4  f 409.1113 4.302086  23394.05       491.7353 92.34081      -53.6  23260.39       976.8781 23439.42       569.0930 407.6036 8.578109 409.4694 4.974518 -1.865784      9.916138 0.45 
1 1 1 -3  12 5  o 317.7759 3.928150  14113.18       348.7545 118.2892      110.6  0.000000       0.000000 14113.18       348.7545 ?        ?        317.7759 3.928150 ?              ?        0.44 
1 1 1 -3  12 6  o 192.8414 2.197999  5195.727       118.4237 66.33216      64.5   5735.818       182.3572 4801.845       155.7299 202.5991 3.221622 185.3757 3.006827 17.22337       4.406797 0.16 
1 1 1 -3  12 7  o 106.3558 1.707590  1580.317       50.74058 42.27780      101.2  1594.234       84.87281 1572.576       63.29806 106.7762 2.847549 106.0922 2.135484 0.6839981      3.559330 0.06 
1 1 1 -3  12 8  f 446.5310 6.628798  27896.17       826.9843 79.52893      140.8  28493.02       1194.760 27347.19       1145.838 450.9241 9.483449 441.7930 9.283113 9.131165       13.27072 0.44 
1 1 1 -3  12 9  o 220.7618 3.508756  6811.297       216.4153 75.20999      -94.0  7518.568       333.7701 6298.256       284.2697 231.8785 5.152003 212.2424 4.793885 19.63611       7.037362 0.24 
1 1 1 -3  12 10 o 382.5904 5.729372  20476.40       612.4235 107.2396      -41.3  21102.41       892.0867 19918.38       842.2551 388.1080 8.227040 377.0929 7.994375 11.01517       11.47145 0.55 
1 1 1 -3  12 11 o 355.4405 5.351605  17674.12       531.4493 163.7199      109.7  17552.24       744.8583 17800.50       758.4926 353.9640 7.531886 356.4471 7.616323 -2.483124      10.71157 0.70 
1 1 1 -3  12 12 o 170.3115 2.296507  4053.365       109.2755 41.14395      37.3   4053.365       109.2755 0.000000       0.000000 170.3115 2.296507 ?        ?        ?              ?        0.13 
1 1 1 -3  12 13 o 189.0067 2.178243  4992.462       115.0255 47.87668      178.8  5022.439       132.4248 4900.341       232.1425 189.5608 2.500402 187.1327 4.440114 2.428131       5.095746 0.19 
1 1 1 -3  12 14 o 123.1970 1.838930  2121.060       63.29597 69.67542      134.6  2121.060       63.29597 0.000000       0.000000 123.1970 1.838930 ?        ?        ?              ?        0.20 
1 1 1 -3  12 15 o 253.3379 3.226028  8980.621       228.3385 55.00065      -63.9  8673.948       381.7423 9151.469       284.9297 248.5804 5.496580 255.6234 3.989571 -7.042984      6.791838 0.34 
1 1 1 -3  12 16 o 178.6027 2.402011  4461.619       119.8598 39.37988      -124.5 4461.619       119.8598 0.000000       0.000000 178.6027 2.402011 ?        ?        ?              ?        0.22 
1 1 1 -3  12 17 o 117.4562 1.420369  1928.215       46.61097 1.344125      -17.7  1848.308       58.17491 2071.484       77.89677 114.9783 1.810960 121.6917 2.291120 -6.713371      2.920412 0.01 
1 1 1 -3  12 18 o 66.42088 1.335948  616.6120       24.79162 50.51434      128.6  527.4823       33.70334 721.6998       36.59636 61.38339 1.967763 71.81930 1.825315 -10.43591      2.684002 0.11 
1 1 1 -3  12 19 o 26.05871 1.704737  95.35444       12.34326 38.97132      -112.9 77.48654       21.58370 104.0380       15.04656 23.26260 3.423167 27.20005 1.993813 -3.937449      3.961484 0.04 
1 1 1 -3  12 20 o 117.3232 1.674399  1924.829       54.88504 2.876317      160.8  1841.744       60.55875 2306.942       129.8710 114.7473 1.888965 128.1494 3.630970 -13.40215      4.092937 0.01 
1 1 1 -3  12 21 o 49.44122 1.297338  341.9514       17.90513 23.17892      58.6   300.9677       23.58558 397.7001       27.50790 46.34800 1.824964 53.28619 1.850511 -6.938194      2.599016 0.04 
1 1 1 -3  12 22 o 61.84812 1.319231  534.8246       22.79598 70.28948      -157.7 501.6753       30.19038 578.7914       34.76908 59.85078 1.807532 64.27873 1.938258 -4.427948      2.650285 0.14 
1 1 1 -3  12 23 o 74.42274 1.461559  774.7266       30.39015 51.18431      -66.9  736.1340       36.73470 858.4191       54.09626 72.49769 1.815027 78.20688 2.478907 -5.709190      3.072345 0.12 
1 1 1 -3  12 24 o 77.47450 1.678425  840.2877       36.33052 47.88287      99.5   817.9331       60.06752 853.1825       45.62094 76.23646 2.824997 77.99228 2.095538 -1.755821      3.517369 0.14 
1 1 1 -3  12 25 o 37.46964 1.592443  196.9946       16.63270 51.80062      83.4   164.6086       24.99681 222.7258       22.28111 34.10381 2.644078 39.79636 2.010443 -5.692547      3.321600 0.08 
1 1 1 -3  12 26 o 87.94369 1.540734  1084.192       37.85675 36.42411      -99.9  1072.891       53.68421 1095.370       53.39204 87.29832 2.202809 88.24603 2.165562 -0.9477005     3.089017 0.16 
1 1 1 -3  12 27 o 87.96452 1.549359  1085.998       38.07767 36.49280      -136.9 1032.776       52.86387 1143.384       54.89337 85.54647 2.213661 90.05226 2.181798 -4.505791      3.108140 0.17 
1 1 1 -3  12 28 o 28.23415 2.367698  113.7269       18.50533 22.09766      3.3    123.9756       20.13569 58.01729       46.94595 29.46110 2.468971 19.72341 6.905221 9.737690       7.333342 0.04 
1 1 1 -3  12 29 o 43.62589 3.042123  275.7734       36.84700 15.61179      62.0   275.7734       36.84700 0.000000       0.000000 43.62589 3.042123 ?        ?        ?              ?        0.04 
1 1 1 -3  12 30 o 22.31544 1.825000  71.14834       11.27905 6.522681      91.6   47.80067       15.94596 94.52543       15.95601 17.77184 3.333932 25.60395 2.253492 -7.832117      4.024093 0.01 
1 1 1 -3  12 31 o 12.88368 2.906770  25.27502       10.21347 8.380184      126.8  15.73609       16.47269 31.23218       13.01771 10.92582 4.054507 14.20973 3.336362 -3.283913      5.250747 0.01 
1 1 1 -3  12 32 o 15.32671 2.567469  35.32433       10.60574 13.29427      155.9  41.24678       14.50075 28.51212       15.55192 16.24813 3.306902 13.29341 3.920223 2.954729       5.128718 0.02 
1 1 1 -3  12 33 o 14.66268 3.196194  34.01928       12.72316 20.63656      -62.2  32.21862       20.13414 35.21633       16.41627 13.75396 4.525808 14.54778 3.941753 -0.7938185     6.001696 0.03 
1 1 1 -3  12 34 o 9.960104 3.902445  13.00612       15.80174 9.504345      173.6  33.57876       19.93297 -21.78991      25.92339 13.80669 4.500816 8.338699 3.980802 5.467987       6.008671 0.01 
1 1 1 -3  12 35 o 19.91198 3.000655  62.46997       16.17524 4.967927      -175.1 25.27003       21.46834 111.3176       24.60078 12.22546 4.609805 26.23698 3.438705 -14.01153      5.751087 0.01 
1 1 1 -3  13 1  o 525.1420 6.328812  38570.94       928.5594 141.5071      35.4   0.000000       0.000000 38570.94       928.5594 ?        ?        525.1420 6.328812 ?              ?        0.69 
1 1 1 -3  13 2  o 386.8052 4.713212  20915.10       509.3545 206.1809      29.0   21484.28       640.6952 19937.48       839.6795 391.9613 5.850560 377.4198 7.963024 14.54147       9.881234 0.71 
1 1 1 -3  13 3  o 90.88081 1.557214  1153.872       39.53952 116.0843      -153.6 1284.096       71.40298 1096.281       47.48455 95.82792 2.669542 88.58205 1.918650 7.245872       3.287503 0.14 
1 1 1 -3  13 4  o 375.1375 3.546977  19666.84       371.7574 124.2051      -92.2  20205.33       604.3279 19339.01       471.5319 380.1195 5.690384 371.9506 4.537482 8.168945       7.277996 0.54 
1 1 1 -3  13 5  o 418.3693 3.943590  24463.69       460.9591 98.39012      -72.9  26561.20       791.7166 23388.02       566.9673 435.7450 6.503191 409.0073 4.961536 26.73773       8.179751 0.50 
1 1 1 -3  13 6  o 466.3594 4.374825  30402.41       570.0228 115.5650      149.1  32887.26       976.5547 29118.25       702.0300 484.7698 7.210248 456.3162 5.506542 28.45361       9.072468 0.60 
1 1 1 -3  13 7  o 568.9930 5.322989  45273.39       846.2005 226.1261      -13.5  49861.64       1477.395 43033.27       1032.305 596.5845 8.863672 554.5756 6.662489 42.00891       11.08844 0.86 
1 1 1 -3  13 8  o 90.64417 1.956520  1147.959       49.54900 132.7971      -128.1 1139.339       68.72440 1157.290       71.50397 90.25555 2.728507 90.96088 2.817011 -0.7053299     3.921773 0.18 
1 1 1 -3  13 9  o 253.1440 5.571234  8964.226       394.0305 190.6065      179.5  0.000000       0.000000 8964.226       394.0305 ?        ?        253.1440 5.571234 ?              ?        0.62 
1 1 1 -3  13 10 o 186.2976 3.058525  4850.707       159.1952 161.5542      -46.2  5095.133       233.5873 4638.710       217.5404 190.8852 4.379920 182.1391 4.274899 8.746048       6.120331 0.47 
1 1 1 -3  13 11 o 166.8302 2.829489  3890.051       131.8844 59.27757      -135.3 4102.079       193.1505 3704.857       180.5154 171.2704 4.036478 162.7697 3.969444 8.500687       5.661240 0.18 
1 1 1 -3  13 12 o 131.5450 2.423863  2418.512       89.08263 150.2470      118.0  2274.477       118.6154 2604.858       134.9168 127.4957 3.332785 136.4338 3.542425 -8.938118      4.863768 0.39 
1 1 1 -3  13 13 o 197.5771 2.256776  5456.381       124.5764 41.52297      -81.0  5440.435       142.6468 5507.632       255.7270 197.2702 2.588152 198.3206 4.615278 -1.050476      5.291439 0.20 
1 1 1 -3  13 14 o 75.06204 2.649928  788.9053       55.48601 105.7480      161.9  788.9053       55.48601 0.000000       0.000000 75.06204 2.649928 ?        ?        ?              ?        0.20 
1 1 1 -3  13 15 o 104.5396 1.512389  1527.367       44.17281 44.95334      -61.2  1810.730       54.58745 989.8079       75.18561 113.8170 1.716623 84.02702 3.208511 29.78993       3.638865 0.15 
1 1 1 -3  13 16 f 204.8026 2.078430  5865.678       118.9274 42.22207      20.0   5974.715       155.5240 5712.135       184.5551 206.6220 2.694077 201.9444 3.271023 4.677628       4.237646 0.28 
1 1 1 -3  13 17 f 166.4757 1.773161  3874.891       82.47264 36.63982      -129.8 3758.068       103.1919 4081.451       137.2158 163.9033 2.253446 170.7345 2.876549 -6.831223      3.654115 0.21 
1 1 1 -3  13 18 o 108.9952 1.541399  1660.809       46.93895 21.51876      -175.3 1628.147       65.15801 1696.045       67.67702 107.8793 2.161816 110.1029 2.200046 -2.223541      3.084421 0.08 
1 1 1 -3  13 19 o 32.02000 1.612052  143.7189       14.37513 31.80062      14.2   146.8294       15.51080 124.7811       38.27247 32.35781 1.721912 29.39293 4.827982 2.964878       5.125855 0.03 
1 1 1 -3  13 20 o 93.73819 1.494958  1228.573       39.15221 12.51470      39.5   1078.746       51.56761 1432.482       60.15916 87.79845 2.102226 101.1725 2.128279 -13.37401      2.991475 0.04 
1 1 1 -3  13 21 o 110.2289 1.607788  1699.390       49.51481 28.00857      -53.1  1629.919       68.40347 1775.861       71.76657 107.8881 2.269309 112.6133 2.280980 -4.725197      3.217551 0.10 
1 1 1 -3  13 22 o 116.9720 1.497650  1913.777       48.94440 18.41205      178.1  1839.745       61.94431 2036.804       79.85287 114.6391 1.934006 120.5590 2.370718 -5.919968      3.059524 0.07 
1 1 1 -3  13 23 o 108.6690 1.844314  1653.409       55.99530 44.67754      30.8   1497.030       89.68928 1753.298       71.68185 103.1393 3.116046 111.8339 2.294165 -8.694664      3.869488 0.17 
1 1 1 -3  13 24 o 31.06644 1.578118  135.4630       13.65265 52.12842      169.5  139.5933       20.87189 132.3742       18.04966 31.44287 2.393897 30.65031 2.120848 0.7925606      3.198241 0.06 
1 1 1 -3  13 25 o 117.5491 1.532021  1935.797       50.31471 91.39999      19.2   1880.536       64.35617 2022.681       80.69608 115.7458 1.990097 119.9067 2.408785 -4.160957      3.124537 0.44 
1 1 1 -3  13 26 o 60.47314 1.353147  512.4390       22.86222 69.60504      -164.0 504.0713       31.16788 522.1853       33.63726 59.86603 1.865720 60.90750 1.979321 -1.041466      2.720041 0.21 
1 1 1 -3  13 27 f 41.79974 1.900436  246.5189       22.13605 42.69618      16.6   251.7022       24.24649 220.5727       54.24820 42.20082 2.062694 38.32416 5.200489 3.876667       5.594622 0.10 
1 1 1 -3  13 28 o 38.83074 1.464834  212.2726       15.86337 12.11330      64.8   202.4199       22.97590 221.2480       21.92908 37.73785 2.188527 39.51622 1.992683 -1.778374      2.959803 0.03 
1 1 1 -3  13 29 o 35.20793 1.469427  174.9858       14.42260 11.45292      76.1   163.2397       20.29972 186.9589       20.49496 33.79851 2.161040 36.22503 2.033171 -2.426514      2.967134 0.03 
1 1 1 -3  13 30 o 21.78033 2.434327  69.15189       14.56034 22.16717      50.6   0.000000       0.000000 69.15189       14.56034 ?        ?        21.78033 2.434327 ?              ?        0.04 
1 1 1 -3  13 31 o 25.91254 2.376588  98.19521       17.01436 28.51139      -95.6  98.19521       17.01436 0.000000       0.000000 25.91254 2.376588 ?        ?        ?              ?        0.06 
1 1 1 -3  13 32 o 20.60067 1.955380  61.75383       11.11966 16.80040      116.3  47.86857       15.34678 77.09990       16.13389 17.50322 3.258123 22.71697 2.588118 -5.213743      4.160976 0.03 
1 1 1 -3  13 33 o 21.59572 2.668937  70.80902       15.76104 29.01620      -40.6  36.50285       20.65799 118.5936       24.38068 14.41978 4.570845 27.54305 3.229544 -13.12327      5.596658 0.05 
1 1 1 -3  13 34 o 13.39972 3.775595  30.43192       14.73656 23.92732      163.7  4.413558       20.00504 61.30201       21.79056 9.345046 4.074346 18.74365 4.258262 -9.398601      5.893478 0.03 
1 1 1 -3  14 2  o 308.6298 3.305692  13311.23       285.0435 44.47096      137.4  13780.54       588.6987 13167.50       325.7783 313.8412 6.713861 306.9409 3.798888 6.900299       7.714109 0.19 
1 1 1 -3  14 3  f 79.73209 1.484007  888.1376       33.05826 107.4781      -81.5  896.9005       40.01679 869.3046       58.66500 80.12308 1.787614 78.83039 2.667476 1.292686       3.211074 0.12 
1 1 1 -3  14 4  o 93.61715 1.991913  1224.484       52.09987 62.04102      87.0   0.000000       0.000000 1224.484       52.09987 ?        ?        93.61715 1.991913 ?              ?        0.09 
1 1 1 -3  14 5  o 155.3441 2.643738  3371.968       114.7424 231.7400      170.3  0.000000       0.000000 3371.968       114.7424 ?        ?        155.3441 2.643738 ?              ?        0.48 
1 1 1 -3  14 6  o 381.5034 3.610138  20342.36       384.7982 157.9461      -41.0  21845.89       653.3092 19543.68       476.1565 395.1793 5.917167 373.8819 4.558316 21.29736       7.469345 0.67 
1 1 1 -3  14 7  o 310.9021 2.999854  13508.14       260.5761 34.60892      41.2   15116.79       458.6038 12741.19       316.6580 328.7817 4.992512 301.9142 3.754015 26.86749       6.246424 0.18 
1 1 1 -3  14 8  o 110.2236 2.147152  1697.563       66.12235 98.97192      -42.6  1579.529       88.03590 1850.328       100.1540 106.2706 2.967984 115.0201 3.119501 -8.749481      4.305835 0.19 
1 1 1 -3  14 9  o 81.47298 1.906139  927.4604       43.38894 48.87018      104.4  983.8878       61.51567 871.5962       61.20793 83.86607 2.628604 78.92332 2.780164 4.942749       3.826077 0.07 
1 1 1 -3  14 10 o 62.48329 2.771699  546.7528       48.26570 33.14772      72.9   0.000000       0.000000 546.7528       48.26570 ?        ?        62.48329 2.771699 ?              ?        0.04 
1 1 1 -3  14 11 o 227.1544 3.600481  7216.430       228.5032 15.37990      12.5   7428.811       330.5449 7022.041       316.2346 230.3357 5.136395 223.9492 5.054162 6.386566       7.206046 0.08 
1 1 1 -3  14 12 o 109.1159 2.191876  1664.163       66.82130 31.01739      -3.5   1736.890       95.11236 1593.279       93.89851 111.4039 3.058700 106.6890 3.153590 4.714905       4.393265 0.08 
1 1 1 -3  14 13 o 126.2510 2.377504  2228.529       83.86234 42.39970      138.6  2196.178       115.2548 2264.928       122.2528 125.2392 3.296747 127.1724 3.443937 -1.933189      4.767520 0.14 
1 1 1 -3  14 14 o 44.94026 1.190640  282.4085       14.93634 67.58614      -37.5  295.7022       16.23447 209.1143       38.11964 45.98375 1.264840 38.47594 3.587426 7.507816       3.803872 0.10 
1 1 1 -3  14 15 o 208.5529 2.708678  6086.805       157.8282 57.44736      159.7  6086.805       157.8282 0.000000       0.000000 208.5529 2.708678 ?        ?        ?              ?        0.38 
1 1 1 -3  14 16 o 58.59842 1.260444  479.8894       20.63576 47.66776      72.9   520.8925       23.15470 321.5969       45.49470 61.04840 1.357544 47.78203 3.430723 13.26638       3.689551 0.10 
1 1 1 -3  14 17 o 53.45299 1.380949  399.6409       20.60614 18.75290      113.0  399.6409       20.60614 0.000000       0.000000 53.45299 1.380949 ?        ?        ?              ?        0.04 
1 1 1 -3  14 18 o 94.14278 1.449808  1238.993       38.13365 97.97453      26.7   1250.261       42.84630 1196.058       83.63734 94.56130 1.621769 92.30676 3.248129 2.254539       3.630493 0.32 
1 1 1 -3  14 19 o 106.8533 1.360457  1596.119       40.61473 47.31361      -95.2  1559.176       51.14442 1659.191       66.82661 105.5861 1.733728 108.8818 2.196763 -3.295761      2.798496 0.17 
1 1 1 -3  14 20 f 75.38062 1.321837  794.3917       27.83867 10.50151      29.4   763.4583       32.65067 876.7524       53.27681 73.88613 1.581679 79.08434 2.414047 -5.198212      2.886058 0.03 
1 1 1 -3  14 21 o 119.7205 1.651108  2005.104       55.22742 40.26034      -174.5 1933.008       75.66102 2087.324       80.79862 117.4690 2.305357 122.0583 2.369331 -4.589355      3.305813 0.16 
1 1 1 -3  14 22 o 74.45190 1.617789  775.6015       33.65181 31.76691      87.7   716.7179       56.00816 808.8683       42.09785 71.39807 2.813228 75.97491 1.984957 -4.576836      3.443008 0.08 
1 1 1 -3  14 23 o 69.69592 1.311702  679.4835       25.54191 44.02241      83.2   675.1509       33.99001 685.1035       38.71242 69.41467 1.754031 69.89525 1.984411 -0.4805756     2.648492 0.12 
1 1 1 -3  14 24 o 31.19727 1.526326  136.6142       13.26339 35.16637      -41.2  122.3172       19.82320 148.2022       17.84665 29.40121 2.435044 32.44590 1.978130 -3.044699      3.137266 0.04 
1 1 1 -3  14 25 o 44.43098 1.396598  276.8343       17.31523 15.23170      -39.0  235.0726       23.78944 323.8838       25.25070 40.83783 2.091994 47.98902 1.886984 -7.151188      2.817294 0.03 
1 1 1 -3  14 26 o 79.26592 1.813044  883.3265       40.15187 27.17204      36.1   883.3265       40.15187 0.000000       0.000000 79.26592 1.813044 ?        ?        ?              ?        0.12 
1 1 1 -3  14 27 o 65.63615 1.351057  604.6176       24.77580 32.53520      104.7  586.2802       33.07256 628.0703       37.40209 64.48105 1.837672 66.68091 2.009924 -2.199860      2.723386 0.13 
1 1 1 -3  14 28 o 15.62647 2.010480  35.13085       8.574359 4.979785      -42.0  40.22096       15.17978 32.74583       10.39076 16.35822 3.431098 14.93999 2.582755 1.418221       4.294538 0.01 
1 1 1 -3  14 29 o 12.23278 2.723695  22.42835       9.069629 22.23005      -71.4  1.384738       16.36747 31.75311       10.89532 8.782479 3.755971 14.59515 2.773265 -5.812666      4.668867 0.02 
1 1 1 -3  14 30 o 7.961946 2.891640  7.951357       8.306888 25.67906      -146.4 8.363930       13.05105 7.670388       10.77022 9.038821 3.545049 8.424201 3.243572 0.6146202      4.805011 0.01 
1 1 1 -3  14 31 f 20.57320 2.203681  61.96362       12.46952 15.96019      104.0  53.47630       22.89052 65.54498       14.86944 17.84830 4.570857 20.98867 2.590629 -3.140371      5.253960 0.03 
1 1 1 -3  14 32 o 24.09504 3.231353  90.14976       21.20530 6.057364      -20.4  90.14976       21.20530 0.000000       0.000000 24.09504 3.231353 ?        ?        ?              ?        0.01 
1 1 1 -3  14 33 o 11.32262 4.347794  19.22563       19.31516 10.63506      -150.9 19.22563       19.31516 0.000000       0.000000 11.32262 4.347794 ?        ?        ?              ?        0.01 
1 1 1 -3  14 34 o 20.82713 2.813697  67.46622       15.95418 17.92606      74.0   4.517115       20.79418 157.5519       24.87568 9.431584 4.132043 31.92965 2.817368 -22.49806      5.001134 0.03 
1 1 1 -3  15 1  o 582.3972 5.418056  47436.92       881.6040 110.4685      107.6  45370.96       1327.880 49065.37       1178.922 569.1260 8.351023 592.0620 7.127006 -22.93591      10.97879 0.69 
1 1 1 -3  15 2  o 157.3142 2.659601  3458.103       116.8948 52.96158      -169.0 0.000000       0.000000 3458.103       116.8948 ?        ?        157.3142 2.659601 ?              ?        0.13 
1 1 1 -3  15 3  o 400.1612 3.770647  22382.12       421.5622 140.5748      163.3  23030.51       685.7487 21988.23       534.4863 405.7320 6.049436 396.5517 4.824207 9.180328       7.737484 0.65 
1 1 1 -3  15 4  o 354.4220 3.363596  17556.14       333.0699 70.57559      108.9  17848.70       535.0345 17371.04       425.5920 357.2318 5.360693 352.4940 4.321465 4.737854       6.885643 0.37 
1 1 1 -3  15 5  o 429.6906 5.208000  25823.70       625.2269 85.95284      -42.5  26090.35       773.9760 25322.89       1060.712 431.7680 6.416027 425.0043 8.932920 6.763702       10.99829 0.54 
1 1 1 -3  15 6  o 159.9849 1.902468  3576.143       85.03687 198.4143      -40.2  3791.940       125.5017 3392.975       115.6251 164.7261 2.726945 155.8210 2.655923 8.905106       3.806594 0.49 
1 1 1 -3  15 7  o 432.8041 4.554166  26196.80       550.6950 150.3897      -170.6 26149.40       776.0131 26244.88       781.6179 432.1736 6.426877 432.9567 6.461588 -0.7830505     9.113554 0.74 
1 1 1 -3  15 8  o 318.5821 4.834373  14199.03       430.3009 194.5452      6.5    14849.98       635.1732 13646.86       584.9938 325.5446 6.983464 312.1152 6.708503 13.42938       9.683635 0.75 
1 1 1 -3  15 9  o 56.53271 1.801386  447.0225       28.41599 124.6854      164.8  484.1140       39.21320 406.0065       41.23559 58.80705 2.391658 53.82500 2.751189 4.982052       3.645418 0.15 
1 1 1 -3  15 10 o 183.3284 3.023811  4699.179       154.8799 33.74657      -126.8 4652.078       215.5287 4749.474       222.7146 182.3306 4.230920 184.2220 4.327094 -1.891434      6.051812 0.14 
1 1 1 -3  15 11 o 176.7460 4.209274  4373.259       207.8585 87.95119      109.4  0.000000       0.000000 4373.259       207.8585 ?        ?        176.7460 4.209274 ?              ?        0.37 
1 1 1 -3  15 12 o 207.4322 3.369192  6021.341       195.2597 139.5095      -57.3  6695.479       301.8511 5536.278       256.0459 218.5157 4.944236 198.7500 4.611050 19.76572       6.760714 0.61 
1 1 1 -3  15 13 o 149.4071 2.641513  3122.653       110.2642 35.05626      109.4  3364.927       162.9574 2918.052       149.7525 154.9845 3.763354 144.2842 3.717974 10.70027       5.290195 0.17 
1 1 1 -3  15 14 o 35.48632 2.106859  176.7234       20.79448 57.24910      167.9  163.6057       25.89915 200.5206       34.88356 34.08150 2.743071 37.68843 3.347644 -3.606926      4.327951 0.07 
1 1 1 -3  15 15 o 136.8801 2.518878  2621.897       96.32925 99.64485      -59.4  2652.601       134.5206 2589.580       138.0065 137.5236 3.503925 135.8577 3.639115 1.665924       5.051797 0.44 
1 1 1 -3  15 16 o 115.0452 1.756778  1850.663       56.46722 59.46693      -8.5   1850.663       56.46722 0.000000       0.000000 115.0452 1.756778 ?        ?        ?              ?        0.24 
1 1 1 -3  15 17 o 112.1115 1.790787  1757.729       56.09254 39.46694      -160.8 1719.100       64.63795 1875.536       112.8802 110.8513 2.087065 115.5790 3.499682 -4.727745      4.074754 0.16 
1 1 1 -3  15 18 o 31.16881 1.102366  135.9448       9.584564 53.52622      60.2   130.1127       12.24798 145.1584       15.39450 30.47291 1.442695 32.17154 1.718946 -1.698631      2.244136 0.06 
1 1 1 -3  15 19 o 56.61149 1.256759  448.0070       19.87776 48.79863      -95.0  359.7261       25.26130 591.5494       32.21162 50.67913 1.786882 65.00547 1.775246 -14.32634      2.518819 0.10 
1 1 1 -3  15 20 o 55.06309 1.157126  423.8299       17.80131 69.12059      126.7  390.9189       22.34925 480.9434       29.44164 52.84781 1.515213 58.60066 1.800380 -5.752850      2.353133 0.13 
1 1 1 -3  15 21 o 92.24512 1.486344  1190.262       38.30658 16.31437      101.7  1123.665       52.35245 1267.005       56.19927 89.56925 2.092027 95.10799 2.114963 -5.538742      2.974835 0.05 
1 1 1 -3  15 22 o 51.37526 1.644126  369.7988       23.56896 1.837691      -42.5  369.7988       23.56896 0.000000       0.000000 51.37526 1.644126 ?        ?        ?              ?        0.00 
1 1 1 -3  15 23 o 42.24027 1.615258  250.2092       19.02735 60.07979      -32.9  303.6455       39.71984 234.2948       21.67634 46.31989 3.086844 40.84150 1.904897 5.478382       3.627291 0.10 
1 1 1 -3  15 24 o 79.59113 1.304041  886.8304       28.99791 43.85589      151.3  882.0232       37.72025 893.7766       45.34222 79.31541 1.702183 79.75396 2.036551 -0.4385529     2.654235 0.16 
1 1 1 -3  15 25 o 88.01506 1.574254  1086.805       38.71175 46.93154      -44.7  1114.746       43.53337 981.2141       84.62787 89.09480 1.748876 82.77616 3.668406 6.318642       4.063960 0.23 
1 1 1 -3  15 26 o 38.39294 1.417965  207.1182       15.18382 50.09752      78.3   188.2336       21.74570 225.0850       21.21062 36.45944 2.144243 39.93385 1.906591 -3.474411      2.869298 0.12 
1 1 1 -3  15 27 o 35.94304 1.488178  181.9607       14.91214 58.64880      -104.3 172.8621       20.72079 191.7359       21.47745 34.87927 2.136569 36.75067 2.100483 -1.871399      2.996157 0.13 
1 1 1 -3  15 28 o 12.26998 2.522125  22.31156       8.356988 19.05399      -149.8 2.730900       16.59753 28.96157       9.672544 9.063014 3.825243 14.01077 2.565485 -4.947753      4.605887 0.02 
1 1 1 -3  15 29 o 28.45324 1.526168  114.8416       12.08796 19.17662      125.0  90.71111       16.97832 139.6467       17.21402 24.96398 2.466475 31.22647 1.983347 -6.262486      3.164990 0.04 
1 1 1 -3  15 30 o 31.99932 2.843516  151.8770       25.15741 22.53506      21.7   151.8770       25.15741 0.000000       0.000000 31.99932 2.843516 ?        ?        ?              ?        0.06 
1 1 1 -3  15 31 o 30.63581 2.919790  141.8111       24.68959 10.45640      144.3  141.8111       24.68959 0.000000       0.000000 30.63581 2.919790 ?        ?        ?              ?        0.03 
1 1 1 -3  15 32 o 28.91088 4.495275  142.5606       35.13078 7.669499      -52.5  142.5606       35.13078 0.000000       0.000000 28.91088 4.495275 ?        ?        ?              ?        0.02 
1 1 1 -3  15 33 f 31.24571 2.456900  146.9485       21.27567 8.535024      -123.3 79.50164       33.42630 192.8817       27.58486 19.74346 5.726568 35.43805 2.809021 -15.69459      6.378415 0.02 
1 1 1 -3  15 34 o 13.65196 4.546674  34.27947       20.30258 10.41185      94.5   0.000000       0.000000 34.27947       20.30258 ?        ?        13.65196 4.546674 ?              ?        0.01 
1 1 1 -3  16 1  o 223.1393 2.489039  6957.660       155.1738 62.16967      106.1  7377.249       327.5871 6836.276       176.1951 229.6586 5.105441 221.1739 2.851341 8.484711       5.847706 0.24 
1 1 1 -3  16 2  o 129.1724 2.336306  2331.507       84.31605 35.76819      47.1   0.000000       0.000000 2331.507       84.31605 ?        ?        129.1724 2.336306 ?              ?        0.08 
1 1 1 -3  16 3  o 285.8953 3.089386  11423.66       246.7687 178.2744      69.4   12067.52       518.9957 11235.58       280.5051 293.6147 6.326667 283.5104 3.541284 10.10431       7.250339 0.67 
1 1 1 -3  16 4  o 76.31496 1.880915  813.7340       40.10418 75.38158      -173.1 0.000000       0.000000 813.7340       40.10418 ?        ?        76.31496 1.880915 ?              ?        0.11 
1 1 1 -3  16 5  f 263.4347 2.875049  9699.180       211.6065 61.01019      94.5   9909.273       304.5029 9502.965       294.2729 266.2069 4.094126 260.6955 4.040228 5.511444       5.751983 0.29 
1 1 1 -3  16 6  o 168.5808 2.296899  3971.420       108.1834 39.10445      -107.8 4464.319       145.1475 3355.378       162.2692 178.7179 2.906905 154.9109 3.749241 23.80695       4.744144 0.13 
1 1 1 -3  16 7  o 270.0956 2.933875  10197.60       221.3961 5.212252      -160.7 10685.63       327.0005 9784.548       300.8362 276.3858 4.234692 264.4894 4.071092 11.89642       5.874215 0.03 
1 1 1 -3  16 8  o 228.0022 2.925590  7267.643       186.3645 38.33036      -81.2  7302.770       323.9232 7250.262       227.8525 228.3757 5.076697 227.6857 3.581850 0.6900787      6.213091 0.20 
1 1 1 -3  16 9  o 180.3065 2.987334  4545.918       150.4894 107.4405      26.3   4776.210       220.3525 4344.613       206.0182 184.7245 4.269555 176.1875 4.185233 8.537018       5.978735 0.44 
1 1 1 -3  16 10 o 92.59137 2.026084  1198.279       52.41296 7.206725      -65.9  1231.769       73.09097 1162.828       75.20028 93.81203 2.791759 91.13563 2.957303 2.676399       4.066885 0.02 
1 1 1 -3  16 11 o 159.3825 2.740700  3553.069       122.0430 50.71786      168.0  3723.954       177.3333 3399.302       168.2171 163.0670 3.892366 155.7996 3.864496 7.267334       5.484965 0.22 
1 1 1 -3  16 12 o 154.2453 2.683773  3328.540       115.6561 63.68505      47.3   3324.823       161.4281 3332.461       165.7836 154.0495 3.750664 154.2146 3.847736 -0.1650848     5.373319 0.32 
1 1 1 -3  16 13 o 138.6126 3.624281  2694.615       140.2370 84.51135      -174.5 0.000000       0.000000 2694.615       140.2370 ?        ?        138.6126 3.624281 ?              ?        0.39 
1 1 1 -3  16 14 o 23.95864 2.478609  81.17836       16.35200 91.83857      7.8    73.39054       19.48788 99.70647       30.05886 22.67285 3.162361 26.32492 4.230177 -3.652069      5.281565 0.08 
1 1 1 -3  16 15 o 80.87171 2.019443  914.7825       45.62881 27.59349      -135.6 913.4191       61.31447 916.4746       68.30839 80.72460 2.722502 80.82695 3.030238 -0.1023483     4.073617 0.08 
1 1 1 -3  16 16 o 90.94167 2.114232  1157.083       53.71881 90.96692      -52.5  1187.273       73.43977 1122.342       78.78088 92.01861 2.860042 89.42760 3.158062 2.591011       4.260657 0.30 
1 1 1 -3  16 17 o 67.95945 1.263842  645.5666       23.99681 10.19800      49.2   630.4471       25.94100 735.2422       63.17645 67.15495 1.382604 72.34758 3.132933 -5.192635      3.424451 0.03 
1 1 1 -3  16 18 o 75.19826 1.452434  790.6484       30.51512 118.3413      -125.8 790.6484       30.51512 0.000000       0.000000 75.19826 1.452434 ?        ?        ?              ?        0.30 
1 1 1 -3  16 19 o 99.32986 1.503767  1379.797       41.73218 34.70378      148.1  1489.551       48.12249 1046.908       83.80846 103.1917 1.669139 86.24712 3.485201 16.94459       3.864279 0.12 
1 1 1 -3  16 20 o 16.01599 1.461381  36.17471       6.467290 17.18732      -18.5  40.53201       9.625550 32.58895       8.731878 16.88563 2.084526 15.10707 2.127652 1.778554       2.978616 0.01 
1 1 1 -3  16 21 o 57.28871 1.161624  458.8914       18.59283 37.74149      37.1   422.6283       23.10483 525.5223       31.31900 54.94114 1.506623 61.23871 1.832567 -6.297573      2.372386 0.08 
1 1 1 -3  16 22 o 74.68635 1.226747  780.2130       25.59806 5.174248      94.6   763.8123       32.37893 807.5491       41.80217 73.86750 1.568911 75.88189 1.973416 -2.014389      2.521081 0.02 
1 1 1 -3  16 23 o 23.61798 1.458809  78.40506       9.579161 47.26685      -70.7  70.91393       14.10980 84.80974       13.04655 22.34979 2.292064 24.51465 1.920154 -2.164858      2.990076 0.05 
1 1 1 -3  16 24 o 33.45311 2.693983  159.0881       24.96646 43.00979      -140.6 164.5797       29.07427 143.6682       48.71920 33.93566 3.100714 30.80861 5.874355 3.127052       6.642475 0.08 
1 1 1 -3  16 25 f 33.17505 1.341951  154.5589       12.41257 15.56077      145.4  179.7022       18.45363 133.7834       16.77435 35.69400 1.856827 30.76518 1.961751 4.928820       2.701161 0.03 
1 1 1 -3  16 26 o 66.14888 1.269006  613.8557       23.45292 44.13809      -59.9  611.3004       30.63654 617.4731       36.45094 65.88991 1.665552 66.11626 1.975500 -0.2263565     2.583924 0.19 
1 1 1 -3  16 27 o 63.71321 1.599636  572.5696       28.45233 19.58596      129.9  535.2945       46.68508 594.5961       35.88738 61.03544 2.744718 64.76057 1.985792 -3.725128      3.387750 0.09 
1 1 1 -3  16 28 o 16.98364 1.902982  41.47286       8.874667 3.506437      -171.4 34.74109       14.02622 45.96696       11.46034 15.08495 3.408593 17.76021 2.368609 -2.675262      4.150761 0.00 
1 1 1 -3  16 29 o 24.51228 2.288230  87.28637       15.48984 9.059035      -64.1  87.28637       15.48984 0.000000       0.000000 24.51228 2.288230 ?        ?        ?              ?        0.02 
1 1 1 -3  16 30 o 19.53815 1.785729  55.06967       9.640217 11.74046      165.2  32.77317       13.84343 76.06213       13.43251 14.39145 3.481237 22.84571 2.128972 -8.454264      4.080629 0.02 
1 1 1 -3  16 31 o 7.974571 3.072477  7.330118       9.668468 16.53431      -8.0   -3.448349      16.73081 12.73432       11.84689 8.005266 3.594624 9.519703 3.453840 -1.514437      4.985010 0.01 
1 1 1 -3  16 32 o 9.125955 3.430198  11.32470       11.86622 11.94398      101.0  23.29547       16.37948 -1.897498      17.21436 11.87478 4.083045 8.180152 3.661736 3.694626       5.484484 0.01 
1 1 1 -3  16 33 o 15.70606 4.287488  44.28641       19.33728 14.07794      166.5  0.000000       0.000000 44.28641       19.33728 ?        ?        15.70606 4.287488 ?              ?        0.02 
1 1 1 -3  17 1  f 124.8662 2.271260  2178.816       79.23600 48.90706      119.0  0.000000       0.000000 2178.816       79.23600 ?        ?        124.8662 2.271260 ?              ?        0.12 
1 1 1 -3  17 2  o 81.22898 1.567475  921.8826       35.57316 20.20657      -28.7  0.000000       0.000000 921.8826       35.57316 ?        ?        81.22898 1.567475 ?              ?        0.03 
1 1 1 -3  17 3  o 254.1581 2.785327  9028.795       197.7839 70.34177      -55.8  9684.190       422.0579 8844.367       223.8892 262.9840 5.744230 251.5274 3.185935 11.45660       6.568589 0.34 
1 1 1 -3  17 5  o 303.0649 2.915021  12839.92       246.8244 130.5644      166.0  13256.88       401.9405 12587.50       312.7360 307.7738 4.674329 300.0027 3.731142 7.771088       5.980867 0.66 
1 1 1 -3  17 6  o 113.7107 1.554930  1806.689       49.39955 66.51990      28.1   1954.997       71.32972 1669.993       68.48038 118.2731 2.158607 109.3107 2.242295 8.962440       3.112470 0.18 
1 1 1 -3  17 7  o 19.44329 1.277122  53.04763       6.899247 58.69321      84.9   52.52168       8.786909 53.89310       11.14083 19.31747 1.643672 19.52737 2.073702 -0.2098999     2.646110 0.03 
1 1 1 -3  17 8  o 109.8565 1.692263  1686.518       51.94032 83.76008      -116.6 1599.581       88.66936 1731.932       64.08639 106.9059 2.971546 111.3160 2.060617 -4.410080      3.616107 0.24 
1 1 1 -3  17 9  o 131.6134 2.401405  2421.939       88.30318 57.04123      0.8    2438.712       123.4029 2404.337       126.4105 131.9712 3.349549 131.0273 3.456131 0.9439850      4.812932 0.20 
1 1 1 -3  17 10 o 142.0348 2.533840  2821.532       100.5507 15.55993      -94.4  2967.705       145.7802 2688.886       138.8715 145.5813 3.584115 138.5271 3.591152 7.054199       5.073683 0.07 
1 1 1 -3  17 11 o 51.18626 1.836987  366.7531       26.22802 13.11754      -171.2 375.0690       34.52151 355.3989       40.33809 51.72767 2.395171 50.31029 2.881830 1.417385       3.747237 0.02 
1 1 1 -3  17 12 o 127.8028 2.390728  2285.124       85.36530 26.65457      -33.6  2345.136       120.5805 2224.824       120.8695 129.3357 3.339731 125.9586 3.437832 3.377083       4.792963 0.13 
1 1 1 -3  17 13 o 78.93311 1.979398  871.8812       43.61748 26.48164      67.4   888.2108       59.07368 852.3080       64.67503 79.61385 2.659528 77.95538 2.974934 1.658463       3.990404 0.08 
1 1 1 -3  17 14 o 64.73228 2.964689  588.1938       53.47568 59.62568      -54.6  0.000000       0.000000 588.1938       53.47568 ?        ?        64.73228 2.964689 ?              ?        0.14 
1 1 1 -3  17 15 o 45.16544 2.009816  285.9249       25.29788 52.24250      -139.2 286.6490       32.10666 284.7393       41.08389 45.17623 2.554153 44.94431 3.294688 0.2319221      4.168773 0.09 
1 1 1 -3  17 16 o 44.22911 2.062648  274.3058       25.41829 33.78629      176.3  259.7219       31.57414 301.1628       42.84750 42.98124 2.642078 46.21457 3.341009 -3.233322      4.259450 0.06 
1 1 1 -3  17 17 o 123.6205 2.422500  2140.131       83.66913 42.61578      78.5   2188.539       115.8360 2087.324       120.9839 124.8307 3.324283 121.8603 3.557291 2.970367       4.868796 0.19 
1 1 1 -3  17 18 o 59.25766 2.615822  493.0897       43.20082 34.87438      -123.5 493.0897       43.20082 0.000000       0.000000 59.25766 2.615822 ?        ?        ?              ?        0.07 
1 1 1 -3  17 19 o 98.68365 1.625717  1362.428       44.82301 30.52402      -43.9  1362.428       44.82301 0.000000       0.000000 98.68365 1.625717 ?        ?        ?              ?        0.11 
1 1 1 -3  17 20 o 86.58266 1.548886  1048.881       37.46806 82.89344      -5.5   1048.881       37.46806 0.000000       0.000000 86.58266 1.548886 ?        ?        ?              ?        0.26 
1 1 1 -3  17 21 o 63.92318 1.348289  571.6482       24.07976 36.47335      -47.0  561.0746       25.62984 651.2145       70.30722 63.32214 1.448704 67.80221 3.725785 -4.480072      3.997526 0.10 
1 1 1 -3  17 22 o 77.32250 1.213815  836.4669       26.22221 31.82035      150.2  818.6113       32.81709 867.9999       43.61094 76.45805 1.536265 78.64215 1.986447 -2.184105      2.511191 0.11 
1 1 1 -3  17 23 o 70.73183 1.400627  700.8170       27.67886 62.72739      -125.6 696.3925       29.97194 726.4575       72.15237 70.49073 1.521851 71.36904 3.630437 -0.8783112     3.936509 0.23 
1 1 1 -3  17 24 o 105.4459 1.391965  1558.865       41.00803 36.56392      66.1   1565.847       52.35273 1547.779       65.96741 105.5628 1.775079 104.7647 2.253739 0.7980881      2.868841 0.22 
1 1 1 -3  17 25 o 43.67859 1.500668  268.2603       18.28599 17.85338      -94.9  247.3087       30.34526 280.2061       22.91348 41.65612 2.620641 44.56833 1.844137 -2.912201      3.204466 0.05 
1 1 1 -3  17 26 o 40.87995 1.560642  235.5736       17.79205 10.20664      -32.8  220.9546       30.73117 242.9445       21.82117 39.18813 2.825790 41.42916 1.890196 -2.241028      3.399696 0.03 
1 1 1 -3  17 27 o 8.971858 2.299511  11.92645       5.790132 13.33897      104.4  -2.884418      11.70382 16.72611       6.662588 6.943117 3.068647 10.62696 2.310060 -3.683838      3.840960 0.01 
1 1 1 -3  17 28 o 9.148496 2.395158  12.50674       6.192762 18.45752      139.3  7.326426       12.02165 14.37796       7.225169 8.648429 3.399235 9.786563 2.598993 -1.138134      4.278968 0.01 
1 1 1 -3  17 29 o 10.77770 2.569227  17.61133       7.626665 26.92343      4.0    -2.368360      12.14706 30.61281       9.798810 7.052812 3.121238 14.29530 2.546797 -7.242485      4.028437 0.02 
1 1 1 -3  17 30 o 33.16651 2.436150  162.5103       22.41681 23.03689      -96.0  162.5103       22.41681 0.000000       0.000000 33.16651 2.436150 ?        ?        ?              ?        0.07 
1 1 1 -3  17 31 o 10.38005 3.162864  16.98359       9.999983 15.15683      21.1   6.069558       15.48972 24.78310       13.09437 8.869880 3.716589 12.30271 3.588785 -3.432826      5.166470 0.01 
1 1 1 -3  17 32 o 34.51491 2.805126  183.2949       26.81717 1.702019      -38.1  0.000000       0.000000 183.2949       26.81717 ?        ?        34.51491 2.805126 ?              ?        0.01 
1 1 1 -3  17 33 o 29.81235 3.033038  140.7082       24.91162 23.17993      142.7  0.000000       0.000000 140.7082       24.91162 ?        ?        29.81235 3.033038 ?              ?        0.07 
1 1 1 -3  18 1  o 131.9724 1.499478  2433.575       55.28839 84.98550      -48.7  2604.858       90.99458 2333.335       69.61149 136.5143 2.385759 129.2164 1.928202 7.297943       3.067541 0.26 
1 1 1 -3  18 2  o 163.6771 1.743447  3743.611       79.72736 23.55177      110.5  3923.195       129.7974 3634.801       101.0338 167.5173 2.773291 161.2645 2.242421 6.252792       3.566454 0.09 
1 1 1 -3  18 3  o 121.0865 2.272267  2049.318       76.87161 88.27517      -87.1  0.000000       0.000000 2049.318       76.87161 ?        ?        121.0865 2.272267 ?              ?        0.26 
1 1 1 -3  18 4  o 201.3611 3.246190  5670.835       182.6250 132.0237      29.7   0.000000       0.000000 5670.835       182.6250 ?        ?        201.3611 3.246190 ?              ?        0.57 
1 1 1 -3  18 5  o 145.0099 1.603156  2938.420       64.95079 108.4028      77.1   3003.384       102.7993 2895.255       83.79517 146.5705 2.510340 143.9252 2.083873 2.645264       3.262566 0.39 
1 1 1 -3  18 6  o 114.6302 1.389660  1836.091       44.50599 58.84583      -163.6 1814.024       67.68195 1852.903       59.07440 113.9190 2.126502 115.1424 1.836341 -1.223381      2.809654 0.19 
1 1 1 -3  18 7  o 115.7429 1.599092  1872.162       51.71046 37.52315      153.2  2352.775       117.3237 1756.288       57.60779 129.6709 3.238414 112.0965 1.839409 17.57440       3.724345 0.12 
1 1 1 -3  18 8  o 53.31284 1.105267  397.1378       16.46304 16.71447      -63.5  384.6176       34.53013 400.8210       18.72872 52.39169 2.365083 53.55782 1.251625 -1.166130      2.675851 0.03 
1 1 1 -3  18 9  o 61.00600 2.402475  521.3536       40.86883 20.03338      -107.1 521.3536       40.86883 0.000000       0.000000 61.00600 2.402475 ?        ?        ?              ?        0.04 
1 1 1 -3  18 10 o 147.4716 2.598810  3043.164       107.0764 41.44865      169.2  3248.434       156.9841 2864.580       146.4246 152.2347 3.690892 142.9137 3.670193 9.321014       5.205093 0.23 
1 1 1 -3  18 11 o 100.5494 2.103418  1414.071       59.09025 30.88531      4.9    1434.200       81.70277 1391.995       85.56331 101.1662 2.893590 99.64482 3.077108 1.521362       4.223915 0.12 
1 1 1 -3  18 12 o 231.9647 3.685890  7547.022       238.8774 43.22747      -75.9  7738.186       343.3552 7367.700       332.5511 234.4021 5.242898 228.7358 5.203715 5.666336       7.386922 0.36 
1 1 1 -3  18 13 o 33.32299 2.153400  156.0002       19.94105 14.13676      1.6    168.3418       24.47289 131.6179       34.39824 34.58409 2.550733 30.33026 4.169505 4.253834       4.887843 0.02 
1 1 1 -3  18 14 o 66.43668 1.955877  617.9583       36.26497 25.41288      -120.4 651.4055       48.41584 575.2076       54.73669 68.16109 2.546857 63.98885 3.070667 4.172234       3.989421 0.07 
1 1 1 -3  18 15 o 147.2308 2.658644  3036.445       109.3628 61.21110      83.5   2908.504       147.0151 3194.962       163.6422 143.8741 3.660340 150.7415 3.888792 -6.867401      5.340487 0.33 
1 1 1 -3  18 16 o 147.8727 3.890545  3076.559       160.5949 20.46504      -42.3  0.000000       0.000000 3076.559       160.5949 ?        ?        147.8727 3.890545 ?              ?        0.11 
1 1 1 -3  18 17 o 72.46119 2.087371  735.6304       42.21464 52.45810      -164.4 753.5755       54.26515 708.1242       67.18359 73.27496 2.655053 70.92014 3.400557 2.354820       4.314290 0.14 
1 1 1 -3  18 18 o 35.52574 2.423964  177.6947       23.91501 20.64418      7.1    194.4095       28.55573 138.4356       43.76352 37.12391 2.773180 30.83122 5.269723 6.292690       5.954873 0.03 
1 1 1 -3  18 19 o 72.75807 2.138309  742.3566       43.42012 16.43000      34.3   757.3950       55.85583 719.3915       69.02432 73.40409 2.728311 71.39831 3.470614 2.005783       4.414617 0.05 
1 1 1 -3  18 20 o 81.19034 1.487052  922.4225       33.73195 24.48978      172.1  922.4225       33.73195 0.000000       0.000000 81.19034 1.487052 ?        ?        ?              ?        0.08 
1 1 1 -3  18 21 o 43.63477 1.348580  266.7004       16.42096 26.23089      68.8   266.7004       16.42096 0.000000       0.000000 43.63477 1.348580 ?        ?        ?              ?        0.05 
1 1 1 -3  18 22 o 30.65498 1.417753  131.8959       12.10974 15.88793      -102.8 132.7312       12.51891 119.7394       47.75595 30.74760 1.461468 28.07213 6.249622 2.675467       6.418229 0.02 
1 1 1 -3  18 23 o 29.03409 1.491524  118.5273       12.05844 18.60038      111.7  122.3175       12.50927 68.76902       45.32455 29.49179 1.523332 21.33519 6.771391 8.156595       6.940625 0.03 
1 1 1 -3  18 24 o 19.80291 2.684779  56.62644       14.47193 34.51579      99.4   54.60047       15.35880 72.66485       43.21369 19.38047 2.927688 21.57877 6.574887 -2.198298      7.197256 0.04 
1 1 1 -3  18 25 o 20.80692 1.672289  61.34660       9.639622 17.69871      -21.7  55.47737       19.82763 63.16326       11.03104 19.22267 3.826449 21.07328 1.893761 -1.850607      4.269431 0.02 
1 1 1 -3  18 26 o 36.60687 2.037606  190.7348       20.75758 37.25562      -139.6 190.7348       20.75758 0.000000       0.000000 36.60687 2.037606 ?        ?        ?              ?        0.10 
1 1 1 -3  18 27 o 36.23883 1.697774  186.5464       17.14178 26.44146      40.3   186.5464       17.14178 0.000000       0.000000 36.23883 1.697774 ?        ?        ?              ?        0.08 
1 1 1 -3  18 28 o 21.88798 1.514171  68.22222       9.202513 2.550802      -106.9 62.22068       13.47918 73.46178       12.59446 20.60881 2.384957 22.55441 2.020018 -1.945601      3.125459 0.00 
1 1 1 -3  18 29 o 19.99910 2.426892  59.27394       13.28320 1.913031      -115.9 59.27394       13.28320 0.000000       0.000000 19.99910 2.426892 ?        ?        ?              ?        0.00 
1 1 1 -3  18 30 o 16.90115 2.185057  42.38648       10.07664 10.36242      88.3   22.42946       15.16843 58.15097       13.48133 11.79935 3.929971 19.66454 2.511004 -7.865182      4.663669 0.02 
1 1 1 -3  18 31 o 13.49870 3.679339  30.57462       14.25319 7.712717      -127.0 0.000000       0.000000 30.57462       14.25319 ?        ?        13.49870 3.679339 ?              ?        0.01 
1 1 1 -3  18 32 o 12.46560 4.032375  27.19441       16.01696 3.729318      111.6  0.000000       0.000000 27.19441       16.01696 ?        ?        12.46560 4.032375 ?              ?        0.00 
1 1 1 -3  19 1  o 126.0106 1.616621  2219.022       56.91490 20.73260      127.6  2226.675       80.36978 2211.323       80.61040 126.2037 2.279344 125.7673 2.294101 0.4364395      3.233931 0.08 
1 1 1 -3  19 2  o 324.8552 3.112294  14763.50       282.4758 65.81147      -126.2 15818.29       477.1963 14194.53       350.4769 335.8541 5.085522 318.3951 3.939873 17.45901       6.433128 0.51 
1 1 1 -3  19 3  o 169.7798 2.003305  4029.249       95.02631 93.55042      51.9   4314.427       141.0408 3792.179       128.5949 175.6273 2.874364 164.6608 2.795263 10.96657       4.009422 0.41 
1 1 1 -3  19 4  o 26.03442 1.290827  94.94275       9.359881 71.02927      100.7  95.19585       11.90245 94.53258       15.15183 26.04711 1.643944 25.91842 2.110660 0.1286812      2.675339 0.05 
1 1 1 -3  19 5  o 82.70977 1.365549  955.9604       31.55550 51.88434      119.2  992.6725       59.89792 941.8571       37.12516 84.20952 2.548825 82.09182 1.618667 2.117699       3.019369 0.13 
1 1 1 -3  19 6  o 185.5412 2.160954  4813.546       112.0203 107.5495      -121.2 4455.377       206.4641 4962.969       133.3553 178.2831 4.144991 188.3662 2.533942 -10.08308      4.858170 0.53 
1 1 1 -3  19 7  o 39.59050 1.027424  219.1580       11.35493 26.38338      -65.8  211.7796       16.59393 225.6552       15.57140 38.89584 1.529972 40.15865 1.389930 -1.262806      2.067056 0.04 
1 1 1 -3  19 8  o 83.63657 1.311178  977.5969       30.63857 56.45616      -42.8  993.4363       61.75265 972.4246       35.28827 84.21609 2.627734 83.40903 1.514281 0.8070526      3.032826 0.18 
1 1 1 -3  19 9  o 141.8488 2.105679  2814.254       83.45046 101.1070      162.5  3057.462       148.5657 2702.146       100.8665 147.6777 3.600750 138.9505 2.598220 8.727203       4.440287 0.49 
1 1 1 -3  19 10 o 79.95848 2.606994  895.8497       58.16135 33.47395      31.7   895.8497       58.16135 0.000000       0.000000 79.95848 2.606994 ?        ?        ?              ?        0.11 
1 1 1 -3  19 11 o 70.96681 2.520120  705.8325       49.88815 27.61347      -64.1  705.8325       49.88815 0.000000       0.000000 70.96681 2.520120 ?        ?        ?              ?        0.08 
1 1 1 -3  19 12 o 151.2710 2.667221  3204.447       112.7263 75.04900      -156.7 3397.392       163.7699 3030.726       155.3976 155.5697 3.767892 146.8828 3.789879 8.686844       5.344174 0.42 
1 1 1 -3  19 13 o 85.20483 2.046888  1015.734       48.72693 59.03217      55.4   1117.950       68.45399 910.7455       69.37582 89.29227 2.747205 80.54346 3.088678 8.748802       4.133650 0.21 
1 1 1 -3  19 14 o 70.13012 3.062818  690.9367       59.86707 8.930218      -170.3 0.000000       0.000000 690.9367       59.86707 ?        ?        70.13012 3.062818 ?              ?        0.02 
1 1 1 -3  19 15 o 65.24628 2.008544  596.3155       36.57046 39.60923      126.5  641.2840       48.49266 537.0132       55.68748 67.60658 2.571988 61.77469 3.237837 5.831886       4.135059 0.10 
1 1 1 -3  19 16 o 39.41792 2.167619  218.2088       23.78003 44.84787      146.1  221.5275       28.75226 211.0241       42.30540 39.67084 2.608593 38.51498 3.989159 1.155853       4.766356 0.07 
1 1 1 -3  19 17 o 71.34763 3.338317  717.0999       66.36088 21.53776      -7.0   0.000000       0.000000 717.0999       66.36088 ?        ?        71.34763 3.338317 ?              ?        0.06 
1 1 1 -3  19 18 o 54.58393 2.145160  418.1136       32.65043 58.85329      -56.7  413.4544       39.87984 427.5863       56.86322 54.21471 2.640790 54.95050 3.725845 -0.7357941     4.566803 0.13 
1 1 1 -3  19 19 o 50.75122 2.206238  361.8110       31.20835 45.91022      -135.8 355.3989       37.75574 375.6419       55.45086 50.22926 2.700317 51.42033 3.888603 -1.191071      4.734231 0.10 
1 1 1 -3  19 20 o 65.35612 2.149299  599.9305       39.19249 41.46340      78.5   581.1278       48.14002 636.8916       67.49467 64.22451 2.688787 67.01572 3.618224 -2.791214      4.507895 0.12 
1 1 1 -3  19 21 o 51.43929 2.224126  372.5674       31.88877 36.77481      -103.5 374.1141       38.11398 368.9579       58.22205 51.45932 2.660026 50.69953 4.146481 0.7597961      4.926362 0.09 
1 1 1 -3  19 22 o 63.98552 1.381869  573.7501       24.70356 13.17784      105.5  573.7501       24.70356 0.000000       0.000000 63.98552 1.381869 ?        ?        ?              ?        0.05 
1 1 1 -3  19 23 o 7.686072 2.428803  8.240377       5.836875 14.23392      117.9  8.240377       5.836875 0.000000       0.000000 7.686072 2.428803 ?        ?        ?              ?        0.01 
1 1 1 -3  19 24 o 38.89774 2.366499  215.3186       25.59657 25.21840      -17.2  220.7636       29.60219 199.1838       50.95724 39.27568 2.714369 36.18119 5.189297 3.094494       5.856330 0.07 
1 1 1 -3  19 25 o 43.19190 1.355847  262.5502       16.34126 45.60597      177.8  265.6360       17.21708 234.5136       51.89630 43.42949 1.420853 39.15999 4.846682 4.269497       5.050659 0.15 
1 1 1 -3  19 26 o 25.67162 1.229436  92.92119       8.792369 7.687803      -3.6   97.43284       11.85684 87.40945       13.10526 26.19925 1.627870 24.73419 1.911247 1.465063       2.510543 0.02 
1 1 1 -3  19 27 o 27.67847 1.710284  109.3152       13.16117 9.589836      -47.1  109.3152       13.16117 0.000000       0.000000 27.67847 1.710284 ?        ?        ?              ?        0.02 
1 1 1 -3  19 28 o 41.82726 1.952322  251.9028       22.75212 18.60635      58.4   251.9028       22.75212 0.000000       0.000000 41.82726 1.952322 ?        ?        ?              ?        0.07 
1 1 1 -3  19 29 o 8.404664 2.520028  10.64277       6.384440 14.37042      -27.0  18.27489       13.06585 8.248919       7.317511 10.86182 3.647953 7.753895 2.725331 3.107923       4.553569 0.01 
1 1 1 -3  19 30 o 6.722811 2.821838  2.368888       8.953193 15.46791      173.4  0.000000       0.000000 2.368888       8.953193 ?        ?        6.722811 2.821838 ?              ?        0.01 
1 1 1 -3  19 31 o 19.46173 3.045053  60.09889       16.01484 10.05294      -65.9  0.000000       0.000000 60.09889       16.01484 ?        ?        19.46173 3.045053 ?              ?        0.02 
1 1 1 -3  19 32 o 34.05698 2.606953  178.6352       24.61706 5.570049      -163.7 0.000000       0.000000 178.6352       24.61706 ?        ?        34.05698 2.606953 ?              ?        0.02 
1 1 1 -3  20 1  o 77.60773 1.167117  841.6239       25.30639 30.38865      -110.8 853.9414       38.79990 832.5046       33.38474 78.15851 1.776820 77.17756 1.548268 0.9809494      2.356740 0.09 
1 1 1 -3  20 2  o 90.63408 1.238912  1147.914       31.37205 69.44633      -167.6 1224.476       49.70834 1097.230       40.44440 93.58654 1.901101 88.59963 1.633863 4.986908       2.506729 0.23 
1 1 1 -3  20 3  o 114.0969 1.386574  1819.352       44.20054 60.65002      -54.7  1952.060       71.49826 1737.261       56.23354 118.1480 2.165998 111.4763 1.805519 6.671745       2.819831 0.25 
1 1 1 -3  20 4  o 70.53382 1.279524  695.2552       25.21487 26.55488      -72.1  792.7604       35.95030 600.8453       35.37508 75.30612 1.708683 65.52541 1.934428 9.780708       2.581009 0.07 
1 1 1 -3  20 5  o 237.1738 2.638844  7871.830       174.8604 29.08705      41.4   8855.372       388.0267 7621.198       195.8768 250.8083 5.537438 233.3070 3.005000 17.50130       6.300258 0.26 
1 1 1 -3  20 6  o 161.9520 1.743532  3666.969       78.89092 46.06968      -71.8  3958.287       130.3596 3498.619       99.09811 168.1572 2.774704 158.1486 2.242794 10.00864       3.567787 0.29 
1 1 1 -3  20 7  o 161.8799 1.924485  3664.596       87.03987 18.80361      -12.7  3813.711       177.1387 3617.135       99.93632 164.8798 3.845343 160.7996 2.224475 4.080200       4.442404 0.12 
1 1 1 -3  20 8  o 79.17680 1.206348  876.1252       26.68587 62.65282      92.7   959.6343       59.49660 855.0941       29.85769 82.76025 2.576255 78.21590 1.366313 4.544357       2.916145 0.20 
1 1 1 -3  20 9  o 130.8807 1.669141  2395.047       61.03506 95.76599      -98.5  2331.768       119.2487 2417.508       71.04644 128.9316 3.313170 131.4732 1.934169 -2.541611      3.836418 0.46 
1 1 1 -3  20 10 o 86.10085 1.736047  1036.671       41.76186 29.14718      175.9  1131.318       67.79538 978.7950       53.01428 89.83957 2.704059 83.60174 2.271797 6.237831       3.531713 0.10 
1 1 1 -3  20 11 o 141.7979 2.552850  2815.465       101.1360 64.17366      120.4  2973.434       146.0141 2669.789       140.2178 145.5531 3.590562 137.8642 3.643526 7.688889       5.115410 0.37 
1 1 1 -3  20 12 o 133.7794 3.420384  2513.191       127.7375 16.81530      170.9  2513.191       127.7375 0.000000       0.000000 133.7794 3.420384 ?        ?        ?              ?        0.10 
1 1 1 -3  20 13 o 44.61957 1.961645  279.1061       24.39461 26.40150      -30.4  278.2462       30.17383 280.7289       41.44944 44.50800 2.435792 44.59906 3.350964 -0.9106064E-01 4.142710 0.05 
1 1 1 -3  20 14 o 96.34045 2.141787  1299.323       57.64952 15.94732      -106.1 1308.922       77.93522 1287.724       85.67005 96.56896 2.891845 95.73091 3.207597 0.8380508      4.318732 0.06 
1 1 1 -3  20 15 o 24.68705 2.623577  86.38958       17.81885 35.13680      -61.5  82.32803       20.50746 98.90440       35.99803 24.01670 3.130691 25.99394 5.138933 -1.977245      6.017462 0.03 
1 1 1 -3  20 16 o 16.04022 3.662490  37.65387       16.05152 8.170178      -86.3  28.70309       17.73486 78.20303       37.74749 14.15914 4.189124 22.99679 5.859244 -8.837647      7.202742 0.01 
1 1 1 -3  20 17 o 117.2025 2.400301  1926.391       78.59832 92.09499      159.7  1885.276       103.5451 1982.289       120.7338 115.7257 3.205588 118.5345 3.649985 -2.808830      4.857796 0.40 
1 1 1 -3  20 18 o 52.57853 3.752313  392.2565       54.75885 24.99652      45.9   0.000000       0.000000 392.2565       54.75885 ?        ?        52.57853 3.752313 ?              ?        0.06 
1 1 1 -3  20 19 o 47.26169 2.300512  314.3122       30.28572 24.65646      123.6  305.5552       36.62571 333.2462       53.85543 46.50970 2.832012 48.31605 4.026139 -1.806351      4.922407 0.06 
1 1 1 -3  20 20 o 61.58189 2.136191  533.3152       36.69828 24.86329      -102.7 539.1140       45.48409 522.4994       62.11911 61.80833 2.639995 60.55595 3.689122 1.252384       4.536430 0.08 
1 1 1 -3  20 21 o 57.44210 2.184065  465.1320       34.98766 11.11831      -27.0  504.1661       43.53913 393.9753       58.78487 59.69157 2.617054 52.27322 4.056823 7.418354       4.827710 0.04 
1 1 1 -3  20 22 o 39.10514 2.362900  216.8457       25.69560 7.439406      -66.0  207.0136       29.62183 246.7358       51.64785 38.08941 2.803172 40.92038 4.596942 -2.830978      5.384204 0.02 
1 1 1 -3  20 23 o 38.80746 2.727238  215.4164       29.38158 2.663716      -148.0 215.4164       29.38158 0.000000       0.000000 38.80746 2.727238 ?        ?        ?              ?        0.01 
1 1 1 -3  20 24 o 31.08411 1.334208  136.0156       11.56007 18.46000      40.8   136.0156       11.56007 0.000000       0.000000 31.08411 1.334208 ?        ?        ?              ?        0.04 
1 1 1 -3  20 25 o 37.80924 1.301523  201.4037       13.72817 24.62209      19.7   201.3002       14.29977 202.6213       49.04549 37.78568 1.356739 35.93402 5.022178 1.851662       5.202212 0.07 
1 1 1 -3  20 26 o 16.03713 1.876438  37.12337       8.248827 18.51124      169.8  38.54310       8.451982 8.651031       37.85022 16.34216 1.885676 13.00499 5.637763 3.337171       5.944758 0.03 
1 1 1 -3  20 27 o 21.18004 2.296491  65.67973       13.37227 11.17048      -58.7  65.17242       14.48833 68.59715       34.74436 21.00138 2.519454 19.47056 5.887864 1.530825       6.404263 0.02 
1 1 1 -3  20 28 o 8.861546 3.108503  11.06587       9.516600 3.083989      -109.7 11.00004       9.947181 11.77724       32.69948 8.903862 3.172973 12.09194 5.241052 -3.188079      6.126694 0.00 
1 1 1 -3  20 29 f 22.67475 2.107610  75.78436       13.19906 3.946821      -157.5 0.000000       0.000000 75.78436       13.19906 ?        ?        22.67475 2.107610 ?              ?        0.01 
1 1 1 -3  20 30 o 20.15599 2.648301  62.50513       14.55315 12.23548      -159.9 0.000000       0.000000 62.50513       14.55315 ?        ?        20.15599 2.648301 ?              ?        0.03 
1 1 1 -3  20 31 o 7.681025 3.173255  5.272737       11.06459 12.33951      63.4   0.000000       0.000000 5.272737       11.06459 ?        ?        7.681025 3.173255 ?              ?        0.01 
1 1 1 -3  21 1  o 121.6044 1.431591  2066.952       48.63835 84.36854      110.9  2172.015       78.25446 2000.816       62.08768 124.6039 2.247847 119.6194 1.857774 4.984459       2.916187 0.39 
1 1 1 -3  21 2  o 93.92178 1.622133  1233.216       42.56609 11.94210      83.5   1276.803       51.54174 1139.721       75.48782 95.55222 1.930667 90.15993 3.000945 5.392281       3.568354 0.05 
1 1 1 -3  21 3  o 147.9838 1.822734  3062.163       75.36129 30.29554      -121.9 2799.649       137.2824 3175.392       90.16076 141.3188 3.476995 150.6673 2.141843 -9.348480      4.083746 0.18 
1 1 1 -3  21 4  o 39.19166 1.163773  214.8448       12.72891 86.52922      -26.8  226.3168       17.15982 200.8095       18.98034 40.20718 1.530353 37.85336 1.799843 2.353825       2.362502 0.14 
1 1 1 -3  21 5  o 39.30064 1.168562  216.0450       12.81680 56.53206      -22.0  228.5563       17.17413 200.3177       19.25523 40.40586 1.524048 37.80439 1.828460 2.601471       2.380333 0.09 
1 1 1 -3  21 6  f 145.3275 1.479097  2952.406       60.05583 9.242561      -10.8  3165.420       107.1758 2854.909       72.50873 150.3765 2.550973 142.8827 1.816351 7.493729       3.131548 0.06 
1 1 1 -3  21 7  o 82.59206 1.179534  953.3596       27.21821 78.71289      103.5  995.2507       42.35587 923.8925       35.52386 84.36157 1.797041 81.29151 1.564099 3.070061       2.382386 0.27 
1 1 1 -3  21 8  o 114.2202 1.580649  1824.091       50.44165 23.82527      -163.7 0.000000       0.000000 1824.091       50.44165 ?        ?        114.2202 1.580649 ?              ?        0.12 
1 1 1 -3  21 9  o 93.66454 1.744350  1226.929       45.64779 49.23425      167.1  1357.429       77.01308 1156.250       56.67696 98.39276 2.804360 90.89413 2.231824 7.498627       3.584058 0.20 
1 1 1 -3  21 10 o 55.57062 1.686631  432.2669       26.15611 55.34540      20.5   528.9924       39.77596 358.5753       34.71837 61.42847 2.321787 50.54433 2.465975 10.88414       3.386994 0.14 
1 1 1 -3  21 11 o 59.42648 1.895306  494.5718       31.42783 55.43363      146.4  518.4890       40.84446 459.8606       49.20553 60.80191 2.409160 57.17878 3.091623 3.623138       3.919462 0.14 
1 1 1 -3  21 12 o 52.66857 1.927828  388.6733       28.32026 19.97169      -127.7 365.7114       34.87607 433.1245       48.52503 51.03849 2.452970 55.47160 3.143879 -4.433109      3.987611 0.04 
1 1 1 -3  21 13 o 56.27394 2.488638  444.5828       39.03052 40.27908      -54.4  444.5828       39.03052 0.000000       0.000000 56.27394 2.488638 ?        ?        ?              ?        0.09 
1 1 1 -3  21 14 o 49.69604 2.049258  346.3700       28.39204 22.32682      37.3   351.3885       34.86662 336.4927       48.91482 50.00719 2.503514 48.77646 3.615077 1.230724       4.397313 0.05 
1 1 1 -3  21 15 o 76.40490 2.668837  820.0338       56.88356 22.51815      -36.7  820.0338       56.88356 0.000000       0.000000 76.40490 2.668837 ?        ?        ?              ?        0.07 
1 1 1 -3  21 16 o 45.51986 2.164535  291.0572       27.44924 21.57560      51.5   285.1212       32.84983 304.7913       49.96748 44.99370 2.624582 46.30531 3.898470 -1.311611      4.699628 0.04 
1 1 1 -3  21 17 o 14.91767 3.951998  32.58625       16.73175 20.38387      -6.4   30.89927       18.26249 41.40273       41.74962 14.61467 4.231006 18.16980 6.497608 -3.555127      7.753730 0.01 
1 1 1 -3  21 18 o 49.53532 2.163142  344.9606       29.86500 30.90119      153.1  334.3920       35.63276 369.9128       54.75136 48.69517 2.628851 50.95252 3.875145 -2.257347      4.682692 0.07 
1 1 1 -3  21 19 o 33.91063 2.477909  162.6758       23.31438 35.75735      146.9  183.0658       27.32923 108.1665       44.68424 35.93540 2.742760 26.73154 6.115885 9.203857       6.702745 0.06 
1 1 1 -3  21 20 o 24.24911 6.098784  90.21517       41.27355 28.46636      -84.1  0.000000       0.000000 90.21517       41.27355 ?        ?        24.24911 6.098784 ?              ?        0.04 
1 1 1 -3  21 21 o 52.70799 2.183856  392.5070       32.08998 24.28728      -126.0 403.7148       39.14187 369.5308       56.04294 53.32066 2.635623 50.47123 4.007222 2.849430       4.796284 0.09 
1 1 1 -3  21 22 o 32.76576 2.447691  153.0632       22.24530 6.476298      23.8   143.2863       25.36094 185.6821       46.32316 31.56439 2.908473 35.15631 4.844786 -3.591923      5.650767 0.02 
1 1 1 -3  21 23 o 28.65584 2.682966  118.2977       21.23047 7.454832      -33.8  127.1683       24.12371 87.82802       44.70984 29.62689 2.953704 23.11455 6.597960 6.512335       7.228930 0.02 
1 1 1 -3  21 24 o 37.94832 2.390475  206.7224       25.21595 2.410961      125.6  192.6908       28.67625 254.5657       52.95143 36.43216 2.839672 40.61591 4.756257 -4.183754      5.539469 0.01 
1 1 1 -3  21 25 o 47.73594 2.797156  332.8642       37.14204 26.04790      60.8   332.8642       37.14204 0.000000       0.000000 47.73594 2.797156 ?        ?        ?              ?        0.12 
1 1 1 -3  21 26 o 28.46266 1.334269  114.7797       10.58082 5.318596      -156.9 119.9686       10.93107 37.67878       42.13598 29.09595 1.348347 15.74414 6.306868 13.35181       6.449389 0.01 
1 1 1 -3  21 27 o 4.658393 2.101757  -2.644089      5.797400 13.57409      -129.1 -2.964102      5.881391 8.320650       34.42672 4.641096 2.103196 12.05527 5.298004 -7.414171      5.700200 0.01 
1 1 1 -3  21 28 o 10.11813 4.634499  -4.957633      29.54403 5.131758      101.4  0.000000       0.000000 -4.957633      29.54403 ?        ?        10.11813 4.634499 ?              ?        0.00 
1 1 1 -3  22 1  o 141.3867 1.579180  2794.817       62.38079 51.00943      -56.7  3028.007       103.5235 2661.875       78.16540 147.0740 2.519372 137.9464 2.028119 9.127609       3.234270 0.30 
1 1 1 -3  22 2  o 153.4210 1.868508  3291.950       80.09228 44.99881      136.6  3437.496       162.5398 3245.278       92.04229 156.5083 3.717163 152.2995 2.163107 4.208755       4.300736 0.29 
1 1 1 -3  22 3  o 40.34609 1.387324  227.8129       15.61506 41.32420      152.6  230.6733       17.45815 216.3713       34.91647 40.59021 1.542257 39.15651 3.220080 1.433697       3.570361 0.07 
1 1 1 -3  22 4  o 83.62483 1.226153  977.4127       28.64778 57.74403      -125.4 1068.370       44.49848 913.0288       37.43827 87.40176 1.822276 80.80618 1.658289 6.595581       2.463861 0.20 
1 1 1 -3  22 5  o 19.51855 1.422878  53.54115       7.706067 36.77709      -7.3   40.78910       8.924462 90.91358       15.27804 16.96910 1.915861 25.39684 2.174056 -8.427740      2.897766 0.03 
1 1 1 -3  22 6  o 111.7513 1.568475  1746.154       48.97122 84.19577      39.8   1823.592       96.33987 1719.174       56.86592 114.0208 3.026881 110.8658 1.835877 3.154984       3.540121 0.38 
1 1 1 -3  22 7  o 65.31708 1.055382  596.2393       19.25960 101.9819      -114.5 712.9600       32.38502 532.3682       23.95644 71.40390 1.623347 61.70982 1.389496 9.694084       2.136809 0.29 
1 1 1 -3  22 8  o 44.78572 1.634962  280.8710       20.42342 11.69966      31.9   277.8643       28.21345 284.1812       29.60278 44.49446 2.277122 44.99064 2.363334 -0.4961853     3.281864 0.02 
1 1 1 -3  22 9  o 42.99669 1.129482  258.5743       13.55654 78.09481      132.6  283.9754       28.00824 250.8028       15.49218 44.98392 2.235530 42.33595 1.311343 2.647972       2.591759 0.15 
1 1 1 -3  22 10 o 92.97725 2.323309  1210.581       60.35238 42.60891      30.2   0.000000       0.000000 1210.581       60.35238 ?        ?        92.97725 2.323309 ?              ?        0.17 
1 1 1 -3  22 11 o 12.80245 3.203109  23.91193       11.42783 23.20064      -61.5  17.71647       12.86544 47.07919       24.87857 11.33956 3.608662 17.95568 4.847110 -6.616126      6.042923 0.01 
1 1 1 -3  22 12 o 68.14429 3.168015  653.5062       60.15023 37.12356      46.8   0.000000       0.000000 653.5062       60.15023 ?        ?        68.14429 3.168015 ?              ?        0.11 
1 1 1 -3  22 13 o 23.74523 2.560680  79.97215       16.71971 35.40611      -37.5  89.89053       19.02538 46.32981       35.03934 25.16370 2.750889 18.31663 5.967126 6.847069       6.570691 0.04 
1 1 1 -3  22 14 o 47.13198 2.061315  311.7733       27.07817 48.08971      -109.1 301.5448       32.50562 334.9649       48.94583 46.29665 2.522562 48.62709 3.628853 -2.330437      4.419490 0.10 
1 1 1 -3  22 15 o 95.24734 2.889117  1276.266       76.79386 22.69363      70.8   1276.266       76.79386 0.000000       0.000000 95.24734 2.889117 ?        ?        ?              ?        0.09 
1 1 1 -3  22 16 o 43.54168 2.202757  266.5904       26.70972 27.60215      -132.9 264.3052       31.58530 272.3261       50.04094 43.29484 2.623500 43.65032 4.153232 -0.3554840     4.912442 0.06 
1 1 1 -3  22 17 o 33.69979 2.468020  160.4532       23.07622 53.50304      47.5   172.1040       26.73629 126.4235       45.69325 34.85928 2.767895 29.11886 5.820153 5.740419       6.444798 0.09 
1 1 1 -3  22 18 o 20.57894 3.298334  61.40165       18.32359 10.72206      149.0  69.07458       20.45488 30.23087       41.22782 21.81569 3.472225 16.68307 6.365508 5.132618       7.250933 0.01 
1 1 1 -3  22 19 o 16.80053 3.635530  41.75938       16.56848 29.06035      -61.0  43.27426       18.17680 34.31767       40.28701 17.06490 3.898113 16.91573 6.328261 0.1491680      7.432508 0.03 
1 1 1 -3  22 20 o 12.69127 3.859408  23.37955       14.89943 38.87716      125.3  25.39928       16.22214 12.48766       37.67159 13.21380 4.028839 14.17330 5.855302 -0.9594994     7.107469 0.03 
1 1 1 -3  22 21 o 15.15385 6.024781  22.87845       38.16242 13.31490      -49.3  0.000000       0.000000 22.87845       38.16242 ?        ?        15.15385 6.024781 ?              ?        0.01 
1 1 1 -3  22 22 o 17.09381 3.736084  44.12482       17.34361 16.51914      128.3  59.52597       19.30071 -20.47220      39.52781 19.96869 3.591531 11.64958 5.345153 8.319105       6.439702 0.02 
1 1 1 -3  22 23 o 35.52312 2.484041  181.5362       24.49825 15.07383      -134.9 211.0241       28.75228 103.4113       46.79991 38.20900 2.710974 24.60445 6.650640 13.60455       7.181949 0.05 
1 1 1 -3  22 24 o 24.00049 3.006047  85.39656       19.71614 32.90406      -34.2  105.3593       22.65291 23.03122       40.03926 26.64460 3.100888 14.62986 6.039487 12.01474       6.789029 0.08 
1 1 1 -3  22 25 o 19.92280 3.378758  60.92349       18.13566 14.99364      -120.2 80.80025       21.22791 7.214922       34.89444 22.98521 3.408713 12.34482 5.381648 10.64039       6.370358 0.03 
1 1 1 -3  22 26 o 8.150831 3.700217  -6.363187      18.30227 7.790623      -140.5 -6.363187      18.30227 0.000000       0.000000 8.150831 3.700217 ?        ?        ?              ?        0.01 
1 1 1 -3  22 28 o 11.88315 5.100701  17.06717       30.38997 11.03163      -172.6 0.000000       0.000000 17.06717       30.38997 ?        ?        11.88315 5.100701 ?              ?        0.01 
1 1 1 -3  23 1  o 114.6140 1.830341  1837.456       58.61122 24.27114      16.5   0.000000       0.000000 1837.456       58.61122 ?        ?        114.6140 1.830341 ?              ?        0.13 
1 1 1 -3  23 2  o 65.90687 1.145595  607.1051       21.09466 33.53236      24.2   658.4976       31.98131 567.5272       28.06550 68.62015 1.668145 63.70785 1.576773 4.912300       2.295413 0.10 
1 1 1 -3  23 3  o 118.5242 1.423214  1964.004       47.12897 41.55820      -143.6 2111.101       76.10707 1872.514       60.02182 122.8124 2.218054 115.6981 1.856830 7.114243       2.892677 0.23 
1 1 1 -3  23 4  o 95.72334 1.422603  1281.070       38.04628 41.83372      -133.8 1308.315       52.41504 1250.730       55.31299 96.70175 1.940040 94.53777 2.094165 2.163986       2.854695 0.19 
1 1 1 -3  23 5  f 69.48946 2.068248  676.3583       40.10963 45.39528      55.2   0.000000       0.000000 676.3583       40.10963 ?        ?        69.48946 2.068248 ?              ?        0.14 
1 1 1 -3  23 6  o 86.20963 1.391469  1039.092       33.51508 44.06821      -134.6 1087.243       45.25671 980.6149       49.87392 88.15720 1.837445 83.67448 2.135132 4.482719       2.816912 0.17 
1 1 1 -3  23 7  o 71.09788 1.072119  706.5093       21.29660 7.531380      38.7   709.9180       33.66173 704.2343       27.49987 71.24187 1.691182 70.97100 1.386880 0.2708740      2.187129 0.02 
1 1 1 -3  23 8  o 77.62357 1.223992  842.3143       26.54502 12.73366      96.8   871.9781       56.34392 833.8518       30.09413 78.84357 2.561218 77.22453 1.394812 1.619049       2.916392 0.04 
1 1 1 -3  23 9  o 51.36420 1.152268  368.7993       16.53579 44.94381      73.8   403.9058       34.46358 358.3004       18.84689 53.65093 2.304550 50.60456 1.334191 3.046371       2.662897 0.10 
1 1 1 -3  23 10 f 69.67435 1.703396  679.2047       33.15884 53.90232      -149.2 663.6277       47.82602 693.6235       46.01384 68.76516 2.493473 70.32250 2.345262 -1.557343      3.423107 0.16 
1 1 1 -3  23 11 o 136.8527 2.705992  2627.375       103.4643 77.48341      -20.6  0.000000       0.000000 2627.375       103.4643 ?        ?        136.8527 2.705992 ?              ?        0.43 
1 1 1 -3  23 12 o 90.42968 1.838047  1144.818       46.43853 62.82072      93.5   1074.790       68.14159 1205.547       63.45643 87.45368 2.792418 92.68750 2.452593 -5.233818      3.716559 0.25 
1 1 1 -3  23 13 o 86.77402 2.118598  1055.238       51.36285 28.38613      -109.4 1071.735       66.83553 1031.440       80.27272 87.31304 2.743195 85.51738 3.366294 1.795662       4.342471 0.11 
1 1 1 -3  23 14 o 64.85019 2.073968  590.0665       37.52887 22.00502      -158.0 605.3812       46.55564 561.6487       63.41812 65.61553 2.544361 62.98517 3.619066 2.630363       4.423959 0.06 
1 1 1 -3  23 15 o 120.0166 2.437414  2023.011       81.73001 81.02586      131.5  1959.373       106.5298 2114.060       127.4235 117.8290 3.239070 122.1913 3.736882 -4.362259      4.945287 0.43 
1 1 1 -3  23 16 o 136.4450 3.537074  2637.323       134.7244 49.56431      -53.5  2637.323       134.7244 0.000000       0.000000 136.4450 3.537074 ?        ?        ?              ?        0.33 
1 1 1 -3  23 17 o 87.19726 2.244601  1069.969       54.63760 24.84580      -114.8 1156.717       71.77964 950.4677       84.24780 90.46729 2.843404 81.66453 3.702074 8.802757       4.668008 0.12 
1 1 1 -3  23 18 o 10.18146 3.842790  11.02717       14.92669 21.08405      -143.8 24.55900       16.20957 -64.45305      38.28333 13.07018 4.035174 9.382700 4.566235 3.687481       6.093696 0.01 
1 1 1 -3  23 19 o 32.09619 2.462869  146.5838       21.91669 19.30015      68.4   145.3488       25.20718 150.4095       44.36580 31.85866 2.862435 31.56959 5.211707 0.2890682      5.946043 0.05 
1 1 1 -3  23 20 o 49.60786 2.175802  348.6649       30.08313 13.19028      72.9   371.8225       36.94139 303.0726       51.83374 51.08178 2.596951 45.41733 4.130009 5.664448       4.878640 0.05 
1 1 1 -3  23 21 o 26.04149 2.711018  97.92931       19.43622 25.77057      -156.6 86.72039       21.69276 143.5536       43.76543 24.30530 3.277989 30.35706 5.355834 -6.051758      6.279344 0.06 
1 1 1 -3  23 22 o 18.45306 3.402443  51.16948       16.89551 6.808929      107.9  47.15099       18.48291 71.59541       41.67056 17.53662 3.875662 20.67097 6.483845 -3.134346      7.553874 0.01 
1 1 1 -3  23 23 f 11.81465 5.304514  -5.589751      36.42124 3.058769      -107.4 0.000000       0.000000 -5.589751      36.42124 ?        ?        11.81465 5.304514 ?              ?        0.00 
1 1 1 -3  23 24 o 12.21098 4.055579  22.76787       16.15606 6.580255      -54.7  35.78815       18.23803 -24.69268      34.82043 14.90305 4.200636 10.11540 4.765159 4.787650       6.352329 0.01 
1 1 1 -3  23 25 o 9.631541 3.861978  9.544569       15.81540 17.39379      -23.0  9.611621       18.10858 9.328982       32.47069 10.02642 4.091680 11.99910 5.211604 -1.972681      6.625908 0.02 
1 1 1 -3  23 26 o 16.86851 5.871167  55.63014       33.90993 9.042430      163.6  0.000000       0.000000 55.63014       33.90993 ?        ?        16.86851 5.871167 ?              ?        0.02 
1 1 1 -3  24 1  o 107.2091 1.778478  1607.927       53.27102 60.38897      75.9   0.000000       0.000000 1607.927       53.27102 ?        ?        107.2091 1.778478 ?              ?        0.28 
1 1 1 -3  24 2  o 65.84615 1.340650  606.1760       24.66361 34.94877      -21.9  716.3360       48.05256 566.7760       28.73772 71.47385 2.409795 63.63789 1.617625 7.835968       2.902382 0.10 
1 1 1 -3  24 3  o 38.63218 1.170529  208.8110       12.61946 54.42350      45.5   203.5452       16.56073 216.1026       19.48758 38.11832 1.558302 39.26226 1.781166 -1.143940      2.366613 0.09 
1 1 1 -3  24 4  o 67.85748 1.178795  643.6693       22.34842 22.63935      -62.3  696.3736       32.94277 598.7318       30.41879 70.55746 1.671115 65.40327 1.666039 5.154182       2.359727 0.07 
1 1 1 -3  24 5  o 13.11305 1.799818  24.50779       6.420129 71.36702      -130.0 14.88935       6.757648 113.6434       20.57164 10.10799 2.424162 28.35401 2.626687 -18.24602      3.574360 0.04 
1 1 1 -3  24 6  f 111.0222 1.527424  1723.916       47.37837 34.10385      19.8   1868.947       68.56557 1591.390       65.54287 115.5339 2.124153 106.6014 2.200654 8.932541       3.058578 0.17 
1 1 1 -3  24 7  o 47.63050 1.119538  317.1333       14.89823 71.00494      162.0  371.1180       21.51492 267.4007       20.65023 51.49000 1.497157 43.68503 1.695144 7.804966       2.261635 0.15 
1 1 1 -3  24 8  o 65.09365 1.270756  592.4502       23.11062 13.67115      -131.5 746.3186       48.33487 546.8486       26.31332 72.93858 2.375045 62.52686 1.506254 10.41172       2.812408 0.04 
1 1 1 -3  24 9  o 146.3342 1.647693  2996.278       67.36481 52.40257      29.9   3002.080       147.0376 2994.736       75.78648 146.0257 3.604029 146.2648 1.854561 -0.2390900     4.053199 0.34 
1 1 1 -3  24 10 o 114.7845 3.102244  1853.383       99.39667 19.25023      -122.0 1853.383       99.39667 0.000000       0.000000 114.7845 3.102244 ?        ?        ?              ?        0.10 
1 1 1 -3  24 11 o 54.23499 1.772942  412.2624       26.82878 16.18998      -4.7   389.3919       35.50573 442.6979       40.95920 52.63129 2.421077 56.09653 2.620635 -3.465244      3.567820 0.04 
1 1 1 -3  24 12 o 100.8820 1.908474  1425.748       53.79114 25.21499      112.1  1458.644       83.13237 1402.055       70.55093 101.8031 2.925830 99.90146 2.529703 1.901634       3.867800 0.12 
1 1 1 -3  24 14 o 92.62196 2.183546  1204.146       56.50503 33.47989      167.4  1204.842       73.26576 1203.124       88.76733 92.45443 2.839734 92.19225 3.452358 0.2621765      4.470220 0.17 
1 1 1 -3  24 15 o 65.94958 2.116569  611.4080       38.94865 7.330639      143.3  651.0236       48.78731 541.7875       64.67590 67.95403 2.574346 61.65190 3.772853 6.302128       4.567459 0.03 
1 1 1 -3  24 16 o 41.76782 2.269261  246.2339       26.38170 29.28518      -131.4 265.8330       31.21870 197.2741       49.34201 43.33711 2.590181 36.63984 4.946280 6.697269       5.583433 0.07 
1 1 1 -3  24 17 o 26.40722 2.693985  99.68950       19.59788 30.64702      -28.8  93.21343       21.73580 127.8367       45.31451 25.42446 3.125645 28.92716 5.808831 -3.502705      6.596375 0.06 
1 1 1 -3  24 18 o 53.24850 2.593446  402.9509       38.46690 31.16368      39.5   402.9509       38.46690 0.000000       0.000000 53.24850 2.593446 ?        ?        ?              ?        0.12 
1 1 1 -3  24 19 o 17.62319 3.350003  46.06433       15.89180 12.13775      163.3  40.56245       17.41730 73.40964       38.82992 16.39861 3.865192 21.50338 6.152289 -5.104773      7.265698 0.02 
1 1 1 -3  24 20 o 35.43795 2.344865  179.3584       23.08597 12.69170      150.1  172.2186       26.55210 201.4755       46.73232 34.57256 2.772096 36.43720 4.699869 -1.864635      5.456491 0.04 
1 1 1 -3  24 21 o 51.64731 2.214730  380.8572       31.88372 20.26516      -11.9  383.0898       38.55061 376.0239       56.72132 51.53806 2.686546 50.04099 4.092766 1.497074       4.895740 0.10 
1 1 1 -3  24 22 o 11.80784 3.968330  20.39569       15.46144 6.533230      126.8  23.31768       16.98997 6.313535       37.29821 12.50896 4.159060 12.85798 5.585113 -0.3490267     6.963567 0.01 
1 1 1 -3  24 23 o 23.27111 3.083205  81.54710       19.55336 13.97078      40.4   74.97561       22.07393 105.4929       42.13691 21.94374 3.734082 24.10877 6.215889 -2.165033      7.251252 0.03 
1 1 1 -3  24 24 o 19.16176 6.147012  69.78117       37.27254 27.31142      -131.8 0.000000       0.000000 69.78117       37.27254 ?        ?        19.16176 6.147012 ?              ?        0.06 
1 1 1 -3  24 25 o 25.30891 3.108731  98.94341       21.52079 21.54456      173.1  121.2672       26.28143 53.51036       37.49305 27.73907 3.466614 16.47557 6.116350 11.26350       7.030444 0.06 
1 1 1 -3  24 26 o 8.409910 4.027563  -23.18400      26.99218 17.36263      50.4   0.000000       0.000000 -23.18400      26.99218 ?        ?        8.409910 4.027563 ?              ?        0.01 
1 1 1 -3  25 1  o 22.80344 1.367080  72.97520       8.669751 7.093710      162.2  77.07592       10.89500 65.89539       14.31553 23.41166 1.676753 21.55063 2.419317 1.861034       2.943568 0.01 
1 1 1 -3  25 2  o 134.0225 1.542168  2512.481       57.74575 37.74099      -172.9 2723.561       94.37199 2386.149       73.00912 139.4053 2.422997 130.5513 2.001636 8.854034       3.142843 0.23 
1 1 1 -3  25 3  o 91.08123 1.645240  1160.628       41.86673 0.1747160     -91.7  1294.217       72.77618 1094.548       51.18456 96.01780 2.715583 88.41138 2.072145 7.606422       3.415871 0.00 
1 1 1 -3  25 4  o 19.15176 1.460778  51.59837       7.757370 22.83622      103.4  50.18380       9.059405 55.48602       15.01867 18.85771 1.739069 19.69004 2.809666 -0.8323326     3.304328 0.02 
1 1 1 -3  25 5  o 114.5182 1.311102  1833.880       41.94902 22.54380      116.4  2010.741       72.73769 1745.740       51.34869 119.8071 2.173032 111.6998 1.645380 8.107338       2.725682 0.12 
1 1 1 -3  25 6  o 70.64606 1.120022  697.7406       22.10677 40.35594      -139.6 706.5532       33.65541 691.0528       29.31871 71.05520 1.695306 70.28548 1.493030 0.7697144      2.259027 0.14 
1 1 1 -3  25 7  f 34.19625 1.633664  164.0113       15.56303 64.63480      -57.4  195.7463       22.87388 136.6581       21.23614 37.30991 2.204166 31.11984 2.462519 6.190069       3.304898 0.11 
1 1 1 -3  25 8  o 44.46985 1.374979  276.8826       17.06281 15.40778      -174.9 307.0830       29.08407 261.0329       21.06975 46.75168 2.233081 43.14592 1.751510 3.605759       2.838034 0.03 
1 1 1 -3  25 9  o 37.20988 1.256749  193.8676       13.04650 43.99909      28.4   260.8678       26.05100 171.4381       15.07290 43.08325 2.171238 34.96646 1.546715 8.116787       2.665821 0.08 
1 1 1 -3  25 10 o 79.24880 1.826610  879.6910       40.44356 34.11096      -139.8 985.4155       61.40561 798.6913       53.74794 83.71552 2.628632 75.37304 2.556017 8.342484       3.666460 0.13 
1 1 1 -3  25 11 o 58.82466 1.782632  485.1650       29.26378 15.32288      -91.9  471.5099       39.73053 501.3582       43.26555 57.89375 2.461923 59.67738 2.601154 -1.783634      3.581489 0.05 
1 1 1 -3  25 12 o 104.1877 2.372282  1524.832       69.05475 36.67256      49.9   1626.891       90.00906 1378.818       107.6608 107.3986 3.002641 98.52981 3.918737 8.868744       4.936836 0.21 
1 1 1 -3  25 13 o 34.43234 2.131775  167.0953       20.40722 26.01690      -164.3 168.7047       24.28303 163.2260       37.65294 34.53588 2.534289 33.63405 4.090941 0.9018250      4.812319 0.05 
1 1 1 -3  25 14 o 35.14296 2.091994  174.1368       20.44747 34.15922      -12.1  169.9842       24.57235 183.4864       36.87049 34.64051 2.556958 35.72366 3.749966 -1.083149      4.538753 0.07 
1 1 1 -3  25 15 o 64.05610 3.556490  586.6660       63.39933 24.32477      3.1    0.000000       0.000000 586.6660       63.39933 ?        ?        64.05610 3.556490 ?              ?        0.10 
1 1 1 -3  25 16 o 78.67654 2.124775  873.2095       46.66285 34.02989      130.0  853.4539       58.52337 907.6899       77.31600 77.54681 2.705330 79.56692 3.486435 -2.020103      4.412940 0.20 
1 1 1 -3  25 17 o 40.41142 2.261524  231.6513       25.43198 29.71258      -63.3  251.7011       30.08594 181.4616       47.60096 42.03666 2.574019 34.68827 5.060588 7.348381       5.677599 0.10 
1 1 1 -3  25 18 o 29.46975 2.567679  124.4998       20.93025 29.40123      94.1   131.0450       23.44353 98.78981       46.46365 30.16416 2.814246 24.63424 6.612866 5.529917       7.186792 0.08 
1 1 1 -3  25 19 o 10.09179 3.743219  12.09642       14.03729 13.73070      122.4  11.42395       14.78270 18.26456       44.77076 10.09754 3.821275 15.20277 6.340600 -5.105230      7.403064 0.01 
1 1 1 -3  25 20 o 27.60457 2.901022  111.3940       22.03999 27.74105      -51.3  111.3940       22.03999 0.000000       0.000000 27.60457 2.901022 ?        ?        ?              ?        0.08 
1 1 1 -3  25 21 o 24.68768 2.708876  89.42378       18.37793 23.49146      96.6   87.15962       20.51640 98.61794       41.34312 24.19154 3.107135 23.80597 6.166902 0.3855724      6.905430 0.06 
1 1 1 -3  25 22 o 16.33867 3.788865  42.32057       16.95896 18.13488      90.8   48.08675       19.07470 20.56768       37.04861 17.32631 4.018519 13.73335 5.750723 3.592960       7.015648 0.03 
1 1 1 -3  25 23 o 8.673196 3.676310  3.675608       15.43832 18.30740      -140.0 20.49130       17.30353 -61.95132      34.18365 11.69821 4.183096 8.182878 4.047665 3.515329       5.820815 0.02 
1 1 1 -3  25 24 o 10.08701 3.981216  12.55072       16.55132 10.76450      -65.5  32.67531       18.91657 -53.16660      34.18367 13.84860 4.371951 8.368816 4.122271 5.479782       6.008916 0.01 
1 1 1 -3  25 25 o 8.169367 3.955615  -30.00170      27.78174 2.493158      -117.5 0.000000       0.000000 -30.00170      27.78174 ?        ?        8.169367 3.955615 ?              ?        0.00 
1 1 1 -3  25 26 o 11.49075 4.875254  18.28748       27.19393 3.960016      174.1  0.000000       0.000000 18.28748       27.19393 ?        ?        11.49075 4.875254 ?              ?        0.01 
1 1 1 -3  26 1  o 48.80632 1.150221  333.0575       15.68442 15.55604      104.4  343.7743       21.83924 321.6425       22.53956 49.54076 1.579864 47.90867 1.686547 1.632088       2.310933 0.04 
1 1 1 -3  26 2  o 74.75012 1.299732  781.4541       27.14417 41.73891      -129.2 836.5612       37.61121 721.5494       39.21426 77.30559 1.741388 71.74915 1.958045 5.556442       2.620377 0.15 
1 1 1 -3  26 3  o 71.75468 1.209376  719.9825       24.24500 37.22935      19.9   806.8704       36.32032 650.1461       32.56197 75.92242 1.712256 68.12988 1.712010 7.792534       2.421322 0.13 
1 1 1 -3  26 4  o 101.4927 1.381955  1440.929       39.18678 25.37951      -155.8 1712.385       63.32021 1272.427       49.88796 110.5502 2.050085 95.31967 1.873279 15.23055       2.777053 0.13 
1 1 1 -3  26 5  o 85.45387 1.336207  1021.453       31.90189 29.85842      72.0   1166.648       65.92632 977.0590       36.45421 91.12305 2.592157 83.55605 1.561561 7.567001       3.026177 0.13 
1 1 1 -3  26 6  o 89.45159 1.346576  1119.363       33.65348 41.76929      -109.8 1350.172       74.94596 1061.070       37.66422 97.98717 2.740279 87.07148 1.548254 10.91569       3.147415 0.18 
1 1 1 -3  26 7  f 91.92690 1.184397  1181.851       30.41941 23.15456      70.5   1116.783       46.94510 1228.946       39.93837 89.28269 1.881968 93.70528 1.525512 -4.422585      2.422600 0.11 
1 1 1 -3  26 8  f 66.62267 1.244939  620.8670       23.17293 52.46418      29.5   733.9054       48.87110 588.0811       26.31982 72.26105 2.424109 64.82425 1.453231 7.436798       2.826338 0.18 
1 1 1 -3  26 9  o 89.21225 1.651937  1114.609       41.17455 17.17986      -97.6  0.000000       0.000000 1114.609       41.17455 ?        ?        89.21225 1.651937 ?              ?        0.08 
1 1 1 -3  26 10 o 11.82638 1.785183  20.03851       5.715035 30.49615      77.1   34.90968       12.56529 16.15975       6.417208 15.47707 3.014279 10.52958 2.249657 4.947491       3.761228 0.02 
1 1 1 -3  26 11 o 36.94733 1.979231  192.0966       20.35647 13.79435      -47.2  197.6560       25.14966 181.5346       34.66468 37.41340 2.418957 35.62852 3.528704 1.784878       4.278213 0.03 
1 1 1 -3  26 12 o 28.37591 2.219069  113.8897       17.45283 50.52954      -58.8  130.7585       20.62014 71.28007       32.77207 30.37803 2.450299 21.75603 5.413435 8.621998       5.942157 0.09 
1 1 1 -3  26 13 o 72.67845 1.864583  742.3884       37.83027 39.15892      111.0  758.5408       52.54057 724.9997       54.51415 73.26646 2.570704 71.57362 2.731134 1.692848       3.750682 0.18 
1 1 1 -3  26 14 o 18.68447 2.745524  50.46709       13.90522 13.99504      129.2  53.54855       15.18521 34.46585       34.60351 19.21761 2.919957 16.30144 5.904450 2.916162       6.587008 0.02 
1 1 1 -3  26 15 o 39.35366 2.001035  218.8524       21.92920 15.79956      8.1    231.6490       27.15433 194.8581       37.18306 40.38620 2.417619 36.62325 3.683931 3.762951       4.406385 0.05 
1 1 1 -3  26 16 o 20.77057 6.195142  68.00513       38.66203 26.73341      113.3  0.000000       0.000000 68.00513       38.66203 ?        ?        20.77057 6.195142 ?              ?        0.05 
1 1 1 -3  26 17 o 25.80441 2.632018  95.94171       18.71011 28.16710      -146.8 111.7759       21.22762 40.81071       39.60966 27.82925 2.766772 17.11288 6.298504 10.71637       6.879402 0.07 
1 1 1 -3  26 18 o 48.61003 2.195728  336.6863       29.74354 5.776052      -65.2  367.4301       36.02047 270.7983       52.73198 50.61146 2.555627 42.24497 4.538849 8.366489       5.208875 0.03 
1 1 1 -3  26 19 o 12.14355 3.772199  22.10457       14.14065 3.930241      -71.3  21.86629       15.30878 23.48956       36.90853 12.15796 3.942975 14.53697 5.874816 -2.379016      7.075345 0.00 
1 1 1 -3  26 20 o 37.59346 2.352583  204.3554       24.58587 6.226723      -74.5  228.7845       29.23970 145.4061       45.42124 39.60241 2.658048 29.33440 5.747706 10.26801       6.332562 0.03 
1 1 1 -3  26 21 o 22.96770 3.383975  80.93393       21.06477 5.372198      -53.1  80.93393       21.06477 0.000000       0.000000 22.96770 3.383975 ?        ?        ?              ?        0.01 
1 1 1 -3  26 22 o 9.939105 3.870205  11.90036       15.46348 14.16400      57.4   8.167872       17.25811 27.09893       34.82536 9.647361 3.972081 13.85177 5.666051 -4.204410      6.919651 0.02 
1 1 1 -3  26 23 o 9.152890 3.786583  7.408199       15.78489 15.43829      -114.6 10.94270       18.02588 -4.214752      32.68819 10.02862 4.086186 10.64169 4.874521 -0.6130705     6.360650 0.02 
1 1 1 -3  26 24 o 15.04363 5.664929  45.58501       32.39673 17.22076      152.5  0.000000       0.000000 45.58501       32.39673 ?        ?        15.04363 5.664929 ?              ?        0.03 
1 1 1 -3  26 25 o 10.09003 4.530602  4.432460       26.57553 13.41384      62.8   0.000000       0.000000 4.432460       26.57553 ?        ?        10.09003 4.530602 ?              ?        0.02 
1 1 1 -3  27 1  o 67.03201 1.181735  628.4250       22.13162 12.08561      -132.9 713.4008       33.37798 561.7532       29.56537 71.37844 1.673717 63.31744 1.672745 8.061001       2.366307 0.04 
1 1 1 -3  27 2  f 60.72333 1.174590  515.7016       19.92750 13.87448      -26.6  557.8216       28.63960 476.1714       27.74516 63.09999 1.625881 58.28722 1.705573 4.812763       2.356368 0.04 
1 1 1 -3  27 3  o 100.3704 1.259785  1409.238       35.32752 34.78144      55.4   1596.791       60.26265 1311.035       43.60628 106.7266 2.020992 96.76801 1.612896 9.958603       2.585700 0.18 
1 1 1 -3  27 4  o 48.45514 1.373071  328.7983       18.56973 21.32395      -24.5  395.3120       31.86131 294.5808       22.85241 53.04428 2.154363 45.82178 1.788480 7.222492       2.799989 0.06 
1 1 1 -3  27 5  o 108.2281 1.399448  1639.233       42.31631 77.49380      -31.5  1774.578       65.82634 1543.908       55.24365 112.4825 2.094614 104.9577 1.883897 7.524765       2.817174 0.42 
1 1 1 -3  27 6  o 42.56590 1.506027  253.9834       17.88218 76.08936      122.8  353.6801       27.72237 182.9423       23.40156 50.18221 1.981181 36.01749 2.338160 14.16472       3.064648 0.18 
1 1 1 -3  27 7  o 18.21789 1.426390  46.74514       7.202329 23.26376      112.0  46.75263       8.430166 46.72487       13.85876 18.19086 1.677602 17.99768 2.851015 0.1931839      3.307966 0.03 
1 1 1 -3  27 8  o 23.56349 1.544130  78.10352       10.10962 16.12877      160.3  96.57454       17.05216 68.09238       12.55382 26.10619 2.363474 21.92845 2.073706 4.177744       3.144244 0.02 
1 1 1 -3  27 9  o 23.89468 1.452737  80.26185       9.652555 10.17616      -27.7  77.42005       16.46564 81.74981       11.91454 23.30834 2.571135 24.07818 1.783767 -0.7698441     3.129307 0.01 
1 1 1 -3  27 10 o 33.56831 2.011845  158.8603       18.78181 32.32375      119.2  168.5710       22.52503 136.7059       34.02274 34.52690 2.349043 30.68168 4.069217 3.845221       4.698567 0.07 
1 1 1 -3  27 11 o 72.95543 2.553980  752.2387       51.97751 24.08680      -97.0  752.2387       51.97751 0.000000       0.000000 72.95543 2.553980 ?        ?        ?              ?        0.12 
1 1 1 -3  27 12 o 20.34123 2.523908  59.35630       14.03618 31.43500      -26.3  54.12146       15.56665 82.12000       32.46123 19.30792 2.981613 23.25920 5.133001 -3.951286      5.936137 0.05 
1 1 1 -3  27 13 o 15.61731 2.967217  35.82726       12.47369 46.32467      116.7  35.80725       13.72671 35.92206       29.88336 15.55062 3.263633 16.01456 5.514710 -0.4639406     6.408067 0.06 
1 1 1 -3  27 14 o 12.00516 3.237098  21.37538       11.10372 19.37028      -92.2  18.82029       11.84235 39.96228       31.94028 11.37544 3.436903 16.65063 5.702465 -5.275185      6.658109 0.02 
1 1 1 -3  27 15 o 17.95324 2.633670  46.86340       12.81779 22.29348      -20.7  45.31766       14.11733 54.11861       30.58511 17.55508 2.985080 18.62435 5.498990 -1.069269      6.256964 0.04 
1 1 1 -3  27 16 o 17.40806 2.733288  44.38837       12.85623 15.90380      147.3  47.74300       14.22563 29.43764       30.03172 18.01036 2.927524 14.83731 5.480273 3.173053       6.213195 0.03 
1 1 1 -3  27 17 o 34.28994 2.253524  168.3562       21.46969 23.30942      -137.5 195.7463       24.66965 82.84365       43.58945 36.92406 2.404424 22.08095 6.576180 14.84312       7.001956 0.08 
1 1 1 -3  27 18 o 19.88654 6.116762  67.64229       37.28873 10.79168      -16.7  0.000000       0.000000 67.64229       37.28873 ?        ?        19.88654 6.116762 ?              ?        0.02 
1 1 1 -3  27 19 o 37.56606 2.344266  204.5090       24.48181 10.33308      100.5  217.8990       28.77532 169.4113       46.58737 38.56557 2.687419 31.82866 5.433787 6.736919       6.062034 0.05 
1 1 1 -3  27 20 o 38.80775 2.371673  219.9894       25.59205 17.01035      -102.5 269.6525       31.10012 115.8245       45.04081 42.78140 2.614418 24.72042 6.453296 18.06098       6.962773 0.08 
1 1 1 -3  27 21 o 27.06179 2.769212  110.0882       20.64253 10.35439      5.4    126.9200       24.44818 68.29159       38.52578 28.83832 3.082079 18.59453 6.264181 10.24379       6.981344 0.04 
1 1 1 -3  27 22 o 13.51745 4.050291  30.87958       16.49660 18.12980      19.0   31.31941       18.77562 29.39059       34.54610 13.51013 4.365472 13.59579 5.610996 -0.8565521E-01 7.109193 0.03 
1 1 1 -3  27 24 o 12.18168 4.979292  25.38018       26.87076 1.951245      72.3   0.000000       0.000000 25.38018       26.87076 ?        ?        12.18168 4.979292 ?              ?        0.00 
1 1 1 -3  28 1  o 36.10162 1.493994  182.8296       15.03651 31.58601      -97.4  211.0241       24.12475 164.9185       19.22833 38.69498 2.241092 34.22308 2.019982 4.471897       3.017088 0.07 
1 1 1 -3  28 2  o 11.27579 2.186609  18.46008       6.639909 14.66164      97.1   20.31604       6.747504 -38.34718      37.33032 11.85407 2.114935 10.51521 4.947426 1.338861       5.380517 0.01 
1 1 1 -3  28 3  o 61.27254 1.300949  525.4783       22.27086 17.55467      -72.9  512.7598       38.61984 531.8151       27.26005 60.36049 2.294237 61.59172 1.585458 -1.231236      2.788763 0.07 
1 1 1 -3  28 4  o 11.60119 1.973845  19.40817       6.168826 16.37912      166.3  19.54905       6.624882 18.48932       16.91894 11.62062 2.118539 11.96380 4.148097 -0.3431778     4.657780 0.01 
1 1 1 -3  28 5  o 80.27824 1.286612  902.1376       28.85734 2.041198      144.6  1064.080       43.56048 775.4835       38.52310 87.10243 1.789994 74.34741 1.854576 12.75502       2.577504 0.01 
1 1 1 -3  28 6  o 57.45192 1.130309  461.8779       18.14314 40.65004      163.4  515.1625       26.69625 416.1436       24.73265 60.60640 1.577940 54.45985 1.627312 6.146549       2.266725 0.15 
1 1 1 -3  28 7  o 12.31499 1.687563  21.66464       5.653815 39.40384      19.0   25.51214       6.361562 7.202012       12.33383 13.37331 1.744123 8.910576 3.460161 4.462733       3.874878 0.03 
1 1 1 -3  28 8  o 23.04419 3.293230  76.89834       20.60058 38.07561      -104.6 0.000000       0.000000 76.89834       20.60058 ?        ?        23.04419 3.293230 ?              ?        0.06 
1 1 1 -3  28 9  o 30.77274 2.017948  133.8023       17.25377 17.60752      -56.0  156.0432       20.82294 85.08379       30.81862 33.19708 2.258527 23.81068 4.798632 9.386406       5.303566 0.04 
1 1 1 -3  28 10 o 61.95139 1.280166  537.9346       22.15788 19.09184      -76.4  568.9056       42.31715 526.2357       26.00827 63.40388 2.393150 61.23227 1.520268 2.171608       2.835204 0.10 
1 1 1 -3  28 11 o 13.61148 3.132989  27.48901       11.66736 11.77070      66.3   32.00691       12.67096 2.310414       29.91278 14.69561 3.178702 11.89281 5.081665 2.802807       5.993952 0.01 
1 1 1 -3  28 12 o 37.11973 1.957945  194.9341       20.23380 20.12454      160.5  212.3609       24.88877 160.9668       34.74767 38.65304 2.315282 33.12384 3.824864 5.529198       4.471031 0.07 
1 1 1 -3  28 13 o 38.46575 2.352887  210.8331       25.16537 9.650471      -79.9  210.8331       25.16537 0.000000       0.000000 38.46575 2.352887 ?        ?        ?              ?        0.04 
1 1 1 -3  28 14 o 35.55489 1.996683  179.5190       19.75472 7.050642      -6.1   192.1178       24.03872 153.3123       34.66993 36.66900 2.358910 32.08902 3.950386 4.579979       4.601088 0.03 
1 1 1 -3  28 15 f 34.81934 1.983600  172.5154       19.21698 25.14045      -0.6   187.2862       23.49565 142.6678       33.39951 36.15761 2.338363 30.81029 3.972358 5.347319       4.609509 0.09 
1 1 1 -3  28 16 o 19.23391 2.575282  54.12459       13.49151 13.78203      177.1  57.00514       15.14277 43.03552       29.71083 19.65556 2.839680 16.48190 5.500423 3.173662       6.190189 0.03 
1 1 1 -3  28 17 o 8.120987 3.166089  6.576197       10.35870 7.426117      -76.3  9.602072       11.25132 -10.25610      26.53686 8.954213 3.345406 9.733870 4.433168 -0.7796564     5.553802 0.01 
1 1 1 -3  28 18 o 18.39889 2.776893  50.67068       13.83051 21.41612      37.4   66.95479       17.56197 24.07964       22.44187 21.05155 3.076792 12.85378 4.739220 8.197772       5.650385 0.05 
1 1 1 -3  28 19 o 12.26563 3.700328  23.87712       13.73458 12.33372      137.7  19.61282       15.01989 45.64231       33.93314 11.36856 3.909882 16.03079 5.841058 -4.662230      7.028878 0.02 
1 1 1 -3  28 20 o 12.78920 5.561016  16.14095       37.05706 2.514157      -160.2 0.000000       0.000000 16.14095       37.05706 ?        ?        12.78920 5.561016 ?              ?        0.00 
1 1 1 -3  28 21 f 9.312803 3.645159  10.81281       13.77522 13.29992      -6.1   20.85414       15.09279 -39.28294      33.71120 11.37405 3.919059 8.750490 4.264444 2.623564       5.791762 0.02 
1 1 1 -3  28 22 o 6.376070 3.028902  -13.53026      14.63520 8.326451      -148.1 -8.576552      16.46290 -32.19788      31.95844 7.261151 3.373119 8.631723 4.194194 -1.370573      5.382304 0.01 
1 1 1 -3  28 23 o 10.76982 4.688520  13.23245       26.40693 1.929780      -95.2  0.000000       0.000000 13.23245       26.40693 ?        ?        10.76982 4.688520 ?              ?        0.00 
1 1 1 -3  29 1  o 47.16613 1.764740  312.7304       23.21427 23.62851      147.1  0.000000       0.000000 312.7304       23.21427 ?        ?        47.16613 1.764740 ?              ?        0.08 
1 1 1 -3  29 2  o 41.49103 1.168226  241.2005       13.52881 12.19519      -30.0  282.3047       18.60731 195.1031       19.70510 44.85036 1.486988 37.21640 1.901407 7.633961       2.413811 0.04 
1 1 1 -3  29 3  o 36.51934 1.380159  187.1535       14.05661 20.98842      5.5    197.3690       15.61502 143.5024       32.27840 37.48984 1.493786 31.48500 3.742569 6.004845       4.029667 0.05 
1 1 1 -3  29 4  o 30.01174 1.277661  126.4024       10.68865 19.11638      -83.5  145.8184       13.09709 87.68103       18.49570 32.21707 1.458836 24.75392 2.719046 7.463144       3.085679 0.04 
1 1 1 -3  29 5  o 41.66218 1.178787  243.2755       13.70728 20.81021      -145.3 275.6237       18.20280 200.9068       20.83222 44.30802 1.472477 37.73863 1.982736 6.569393       2.469703 0.07 
1 1 1 -3  29 6  o 33.63248 1.216579  158.6751       11.41284 12.33926      52.2   192.5814       14.82478 109.3417       17.88214 37.02768 1.435737 27.73676 2.329050 9.290916       2.736022 0.03 
1 1 1 -3  29 7  o 29.10773 2.027321  119.9542       16.38395 46.93589      -111.4 127.6839       18.66776 94.03461       34.18430 29.99140 2.244114 24.87030 5.091236 5.121092       5.563877 0.12 
1 1 1 -3  29 8  o 7.479421 2.580105  7.221185       6.542220 32.10091      75.3   20.31942       9.584638 -4.204824      8.951928 11.71804 2.934377 5.837223 2.624557 5.880821       3.936860 0.02 
1 1 1 -3  29 9  o 6.107631 2.395818  3.135988       5.961675 20.30178      -3.7   -7.629332      8.704122 12.64904       8.182224 5.270968 2.449986 9.391070 2.860887 -4.120102      3.766578 0.01 
1 1 1 -3  29 10 o 24.85690 1.627304  87.32002       11.23911 5.191026      -176.0 0.000000       0.000000 87.32002       11.23911 ?        ?        24.85690 1.627304 ?              ?        0.01 
1 1 1 -3  29 11 o 48.32382 1.775577  329.8584       23.93165 11.49458      -173.6 338.0204       31.60235 318.8848       36.64333 48.72675 2.328088 47.12903 2.795446 1.597717       3.637926 0.06 
1 1 1 -3  29 12 o 34.18995 1.905873  165.8574       18.13348 7.430556      22.9   172.0085       22.54544 154.5876       30.51681 34.68601 2.340146 32.45475 3.416700 2.231262       4.141270 0.03 
1 1 1 -3  29 13 o 35.04586 1.968148  174.7337       19.19362 34.00981      -22.4  199.9477       24.52248 134.8607       30.83778 37.35173 2.361961 30.04903 3.754907 7.302706       4.436010 0.13 
1 1 1 -3  29 14 o 40.29819 1.941674  231.2793       21.79681 10.02061      149.4  294.4788       28.95529 148.6329       33.11184 45.31594 2.294466 31.38081 3.857748 13.93513       4.488519 0.04 
1 1 1 -3  29 15 o 41.22496 2.406931  245.5900       27.60206 18.02901      135.6  245.5900       27.60206 0.000000       0.000000 41.22496 2.406931 ?        ?        ?              ?        0.09 
1 1 1 -3  29 16 o 43.52633 1.837152  270.7895       22.29103 25.07643      -59.1  343.9406       31.62076 198.5243       31.42869 48.73528 2.329038 36.48140 3.113221 12.25389       3.888002 0.14 
1 1 1 -3  29 17 o 30.70096 2.046819  136.4115       17.45640 26.28553      113.6  198.9928       24.41201 70.92789       24.97165 36.88652 2.381509 20.74266 4.442794 16.14385       5.040833 0.11 
1 1 1 -3  29 18 o 24.86633 2.209437  90.68797       15.19021 6.405052      -27.7  131.1787       20.19499 37.93143       23.05177 29.78491 2.448412 14.84599 4.840168 14.93892       5.424201 0.02 
1 1 1 -3  29 19 o 5.757340 2.670061  -7.153672      10.24962 3.827136      -132.1 -0.6428117     12.68303 -19.41064      17.40185 7.318236 3.215964 6.744936 3.231174 0.5733008      4.558827 0.00 
1 1 1 -3  29 20 o 8.007863 3.215495  6.625136       10.98004 12.02268      147.2  13.97724       14.08149 -4.778588      17.53743 9.882548 3.731868 7.918720 3.605479 1.963829       5.189058 0.01 
1 1 1 -3  29 21 o 8.873245 3.728114  7.313001       15.65141 9.152710      1.0    0.000000       0.000000 7.313001       15.65141 ?        ?        8.873245 3.728114 ?              ?        0.01 
1 1 1 -3  29 22 o 17.44855 5.632337  68.52075       31.25929 13.72175      -120.0 0.000000       0.000000 68.52075       31.25929 ?        ?        17.44855 5.632337 ?              ?        0.04 
1 1 1 -3  29 23 o 11.16625 4.800908  20.28123       27.00648 14.93518      11.9   0.000000       0.000000 20.28123       27.00648 ?        ?        11.16625 4.800908 ?              ?        0.02 
1 1 1 -3  30 1  f 35.00959 1.458674  172.3646       14.23651 11.26053      66.1   203.9581       22.70314 151.8907       18.27629 37.94704 2.150196 32.76097 2.006357 5.186062       2.940886 0.04 
1 1 1 -3  30 2  f 28.35389 1.257033  112.9449       9.933201 19.30467      31.1   129.5022       12.48944 84.44276       16.38657 30.33360 1.478148 24.29733 2.447199 6.036274       2.858969 0.05 
1 1 1 -3  30 3  o 35.83232 1.215739  180.2093       12.15337 6.787442      121.1  229.0486       16.13099 116.0896       18.48300 40.36707 1.432557 28.54728 2.337839 11.81980       2.741845 0.02 
1 1 1 -3  30 4  o 47.81739 1.153151  320.4788       15.40575 12.44036      119.0  376.7816       21.64568 262.6810       21.93116 51.76743 1.498169 43.14630 1.823424 8.621128       2.359954 0.06 
1 1 1 -3  30 5  o 42.35131 1.360810  252.0324       16.08092 22.21664      -165.7 299.9529       18.94691 128.5922       30.40927 46.18433 1.470234 29.58628 3.763874 16.59805       4.040833 0.09 
1 1 1 -3  30 6  o 12.67109 2.003472  23.21283       6.857112 27.14436      77.9   23.18400       7.648101 23.33098       15.48274 12.61175 2.253234 12.65392 3.949736 -0.4216099E-01 4.547249 0.03 
1 1 1 -3  30 7  f 39.73009 1.397302  222.0503       15.48617 44.56015      -106.0 271.5622       25.59951 193.4736       19.44836 43.75703 2.100114 36.97357 1.888959 6.783455       2.824649 0.18 
1 1 1 -3  30 8  o 11.95287 2.205010  20.88198       7.092439 13.35458      29.2   29.50517       10.58318 13.85179       9.555769 14.12999 2.779863 9.849366 3.107054 4.280620       4.169104 0.02 
1 1 1 -3  30 9  o 5.634773 2.315586  1.537858       5.850640 13.74143      -179.8 7.213013       8.690945 -3.165497      7.911922 7.945348 2.945670 5.560376 2.486220 2.384972       3.854641 0.01 
1 1 1 -3  30 10 o 36.41543 1.270551  186.6053       12.90692 8.244647      104.3  198.2289       23.60054 181.6454       15.41670 37.23855 2.279312 35.86578 1.542113 1.372765       2.751977 0.03 
1 1 1 -3  30 11 o 18.64220 2.533607  50.68955       12.85494 16.85655      -56.9  64.96867       14.76999 6.086837       26.10418 21.13702 2.552708 11.34054 4.792428 9.796479       5.429888 0.03 
1 1 1 -3  30 12 o 20.36767 4.621892  65.91013       25.69599 9.638956      100.7  0.000000       0.000000 65.91013       25.69599 ?        ?        20.36767 4.621892 ?              ?        0.02 
1 1 1 -3  30 13 o 32.71528 1.999051  153.3299       18.18474 10.79081      53.2   169.9651       22.83378 124.4832       30.06860 34.26600 2.400264 28.50223 3.876287 5.763769       4.559261 0.04 
1 1 1 -3  30 14 o 5.810402 2.586926  -2.624672      8.470574 9.086640      136.2  -1.337377      9.212644 -9.663459      21.54240 6.284700 2.751934 8.692837 3.972513 -2.408137      4.832598 0.01 
1 1 1 -3  30 15 o 18.79501 2.537221  52.48116       12.98332 9.690125      -125.7 79.48255       16.52855 8.978332       20.97975 23.15731 2.599505 10.46141 4.349950 12.69590       5.067494 0.03 
1 1 1 -3  30 16 o 16.20929 3.011153  40.55712       13.13478 10.04576      69.1   53.68223       14.91726 -4.728467      27.70878 18.73778 2.946612 10.06079 4.561558 8.676984       5.430500 0.02 
1 1 1 -3  30 17 o 3.991745 1.983131  -19.91838      8.549257 4.161183      101.4  -19.91838      8.549257 0.000000       0.000000 3.991745 1.983131 ?        ?        ?              ?        0.00 
1 1 1 -3  30 18 o 15.00351 2.920533  35.34607       11.80180 18.53114      -108.9 45.01210       15.55810 22.24612       18.11204 16.63862 3.459729 11.74051 4.268954 4.898106       5.494879 0.04 
1 1 1 -3  30 19 o 7.365390 3.015866  4.742586       9.878908 12.55393      43.5   1.510970       11.92945 11.79513       17.62315 7.321128 3.169436 9.859520 4.031556 -2.538392      5.128232 0.01 
1 1 1 -3  30 20 o 18.60670 2.781028  54.65122       14.01434 11.35065      5.7    90.65441       22.27358 31.05818       18.03065 23.28618 3.534474 12.99079 4.283262 10.29538       5.553273 0.03 
1 1 1 -3  30 21 o 10.76758 4.725631  14.91491       27.30489 12.57847      -155.1 0.000000       0.000000 14.91491       27.30489 ?        ?        10.76758 4.725631 ?              ?        0.02 
1 1 1 -3  30 22 o 10.23686 4.553708  12.23749       26.18824 6.872660      33.5   0.000000       0.000000 12.23749       26.18824 ?        ?        10.23686 4.553708 ?              ?        0.01 
1 1 1 -3  31 1  o 27.55283 1.511128  107.1450       11.58810 29.44084      37.9   135.4373       18.13678 87.62766       15.06383 30.84546 2.117388 24.75999 2.200476 6.085470       3.053756 0.09 
1 1 1 -3  31 2  o 29.64396 1.514997  123.9933       12.50594 20.96630      154.7  178.1769       19.78264 87.92579       16.14020 35.42706 2.006864 24.75760 2.361996 10.66945       3.099440 0.07 
1 1 1 -3  31 3  o 38.44554 1.176940  207.6240       12.62697 33.94967      -128.3 270.4563       17.46505 138.8132       18.27709 43.82873 1.428171 31.22424 2.107443 12.60449       2.545779 0.14 
1 1 1 -3  31 4  o 42.72813 1.279871  256.7009       15.26163 22.33353      180.0  300.0616       18.92159 175.9755       25.81750 46.15260 1.469279 34.97561 2.662028 11.17699       3.040588 0.11 
1 1 1 -3  31 5  o 42.05959 1.165961  248.5083       13.68802 8.150153      69.0   315.2275       19.13130 178.5336       19.59249 47.30440 1.449255 35.44753 1.986248 11.85687       2.458764 0.04 
1 1 1 -3  31 6  o 30.06943 1.172921  127.1542       9.834924 21.72434      -86.5  141.6688       12.69548 105.3706       15.55287 31.69011 1.437630 27.17213 2.064132 4.517988       2.515436 0.08 
1 1 1 -3  31 7  o 19.33497 1.743339  53.27475       9.316467 20.41429      99.9   59.60236       12.76515 46.06270       13.62810 20.32260 2.287910 17.66776 2.858417 2.654839       3.661295 0.05 
1 1 1 -3  31 8  o 16.11791 1.804443  37.24091       7.986434 26.06866      -46.5  59.39229       12.20179 20.63836       10.56356 20.30038 2.185738 11.70309 3.158128 8.597296       3.840732 0.05 
1 1 1 -3  31 9  f 21.39292 1.570303  65.01126       9.320258 3.286424      35.7   80.15095       15.46307 56.37262       11.68047 23.52865 2.385193 19.76520 2.149779 3.763454       3.211027 0.01 
1 1 1 -3  31 10 o 44.39884 1.274567  277.9582       15.79412 17.24742      44.8   314.9128       29.75806 263.4657       18.63552 46.78879 2.283313 43.12914 1.549051 3.659653       2.759180 0.10 
1 1 1 -3  31 11 o 41.00826 1.873797  240.2590       21.41191 14.14051      -142.6 324.8434       29.60209 147.4439       31.00891 47.47690 2.237965 31.13703 3.632664 16.33987       4.266701 0.07 
1 1 1 -3  31 12 o 12.75784 3.103275  25.07969       10.95382 13.71877      -61.2  38.48086       12.71610 -13.46856      21.56676 15.92028 2.968016 8.356908 3.874774 7.563375       4.880880 0.02 
1 1 1 -3  31 13 o 16.07528 4.442313  42.97589       20.61498 16.78675      -162.5 0.000000       0.000000 42.97589       20.61498 ?        ?        16.07528 4.442313 ?              ?        0.04 
1 1 1 -3  31 14 o 9.893993 3.113893  14.91554       9.603148 14.45057      32.3   12.84096       11.01231 21.50128       19.62073 9.487815 3.342604 11.97830 4.428688 -2.490483      5.548538 0.02 
1 1 1 -3  31 15 o 22.06114 2.218082  71.83253       13.48616 13.84775      -69.0  103.6023       17.96292 30.79138       20.41642 26.37158 2.466597 13.49278 4.560141 12.87880       5.184495 0.05 
1 1 1 -3  31 16 o 18.34434 2.456294  50.81776       12.27297 22.81513      145.2  59.88882       16.08739 38.18737       18.98301 19.57298 3.040461 14.79150 4.322795 4.781485       5.284975 0.07 
1 1 1 -3  31 17 o 5.430689 2.522965  -6.452937      9.212579 12.04016      -12.0  -8.822906      11.12870 -1.292295      16.42196 5.806987 2.722406 8.007563 3.581053 -2.200576      4.498382 0.01 
1 1 1 -3  31 18 o 17.96177 3.438712  53.75862       16.62833 14.91962      -140.8 53.75862       16.62833 0.000000       0.000000 17.96177 3.438712 ?        ?        ?              ?        0.04 
1 1 1 -3  31 19 o 11.09733 3.870424  21.46775       14.74060 16.01050      48.9   32.67531       17.30150 -8.209887      28.15417 13.24391 4.181165 9.138332 4.298650 4.105582       5.996709 0.03 
1 1 1 -3  31 20 o 11.88433 4.199011  26.83834       17.38777 4.850994      53.6   0.000000       0.000000 26.83834       17.38777 ?        ?        11.88433 4.199011 ?              ?        0.01 
1 1 1 -3  31 21 o 13.81934 5.396392  47.49474       30.13234 6.953177      -117.5 0.000000       0.000000 47.49474       30.13234 ?        ?        13.81934 5.396392 ?              ?        0.02 
1 1 1 -3  32 1  o 27.16655 1.530559  104.4889       11.57006 18.74220      69.5   146.1318       18.41296 77.31844       14.87309 31.97653 2.072175 23.13997 2.332317 8.836561       3.119874 0.06 
1 1 1 -3  32 2  o 21.40162 1.821022  65.38271       10.78531 19.21146      -65.8  81.90789       14.28864 43.49973       16.44263 23.87246 2.165860 16.87909 3.596778 6.993372       4.198543 0.05 
1 1 1 -3  32 3  o 28.82051 1.227118  117.0418       9.858341 9.417739      158.2  143.7910       12.72290 76.85239       15.59506 31.90237 1.431065 23.01707 2.463343 8.885305       2.848861 0.03 
1 1 1 -3  32 4  o 19.74814 1.731085  55.65708       9.454653 13.13720      -14.4  69.11276       12.31585 36.34713       14.75374 21.94065 2.032202 15.40877 3.506249 6.531878       4.052607 0.03 
1 1 1 -3  32 5  o 40.92078 1.185761  235.7517       13.54234 8.486741      1.3    336.6286       19.31161 138.1471       18.99580 48.82560 1.417163 31.00039 2.207654 17.82520       2.623374 0.04 
1 1 1 -3  32 6  o 23.69952 1.571504  79.82069       10.34679 8.293771      -15.5  107.9374       15.57939 57.63260       13.83976 27.42297 2.048205 19.82539 2.558164 7.597580       3.277094 0.03 
1 1 1 -3  32 7  o 27.27101 1.534648  105.6054       11.64568 24.81102      150.0  161.6578       18.47583 68.65511       15.00084 33.59124 1.977390 21.64805 2.527712 11.94319       3.209268 0.09 
1 1 1 -3  32 8  o 35.41165 1.403159  177.5603       13.85489 18.46649      -76.1  248.4546       23.80941 141.2635       17.03636 41.58996 2.055402 31.37800 1.952986 10.21196       2.835283 0.09 
1 1 1 -3  32 9  o 19.60860 2.352251  56.39273       12.62976 18.75686      120.9  62.23777       13.90741 28.89406       30.16534 20.56376 2.470039 14.10356 5.428835 6.460197       5.964339 0.05 
1 1 1 -3  32 10 o 12.32220 2.079370  22.43066       6.904131 2.325920      -91.4  23.06942       11.56936 22.07737       8.604137 12.15213 3.315947 12.05396 2.629057 0.9816742E-01  4.231719 0.00 
1 1 1 -3  32 11 o 18.28380 2.445532  49.73655       12.17955 14.96012      -96.4  53.31939       14.66112 41.75718       21.87954 18.72321 2.896087 15.65941 4.657973 3.063805       5.484891 0.04 
1 1 1 -3  32 12 o 15.29441 2.739838  35.78278       11.27761 10.10862      43.8   43.33155       13.27586 16.21464       21.37466 16.76243 2.942007 11.27884 4.500764 5.483597       5.377014 0.02 
1 1 1 -3  32 13 o 26.63034 2.005694  103.5896       14.81319 2.570361      169.3  134.6544       19.74346 63.58013       22.40634 30.13267 2.364089 19.37832 4.255263 10.75435       4.867873 0.01 
1 1 1 -3  32 14 o 15.81161 2.474492  38.02319       10.57314 10.81847      -12.6  35.92183       13.14891 41.86777       17.78543 14.94838 3.241890 15.64524 4.040706 -0.6968641     5.180459 0.03 
1 1 1 -3  32 15 o 17.54445 3.819061  52.23564       18.18761 2.646298      160.6  0.000000       0.000000 52.23564       18.18761 ?        ?        17.54445 3.819061 ?              ?        0.01 
1 1 1 -3  32 16 o 17.47948 2.525392  47.24223       11.97587 2.659813      139.6  58.68569       15.70612 31.34812       18.51008 19.12481 3.041125 13.07615 4.340935 6.048663       5.300204 0.01 
1 1 1 -3  32 17 o 7.422275 3.098411  4.597823       10.70515 9.932640      -163.6 6.909367       14.88089 2.118403       15.41179 8.566214 3.619122 8.024320 3.534972 0.5418940      5.059058 0.01 
1 1 1 -3  32 18 o 10.66673 3.511153  19.77753       12.11787 11.31668      118.6  45.26036       18.67888 1.258246       15.92353 15.41472 4.216275 7.933241 3.538518 7.481483       5.504370 0.02 
1 1 1 -3  32 19 o 8.508192 3.392330  10.09361       12.13288 20.79958      -10.6  21.33157       17.74408 0.2257296      16.62729 10.77762 4.159717 7.850822 3.549123 2.926793       5.468045 0.03 
1 1 1 -3  32 21 o 8.149612 3.949241  -15.45345      27.83590 9.495688      77.5   0.000000       0.000000 -15.45345      27.83590 ?        ?        8.149612 3.949241 ?              ?        0.01 
1 1 1 -3  33 1  o 20.19616 1.745867  58.48412       9.754594 12.24066      -28.6  70.88881       14.15703 47.27161       13.45955 22.03945 2.334569 17.77548 2.802939 4.263968       3.647833 0.03 
1 1 1 -3  33 2  o 25.17934 1.561510  90.27794       10.93094 2.326986      40.5   124.3037       16.61803 64.32856       14.51240 29.37671 2.037345 20.89887 2.537375 8.477846       3.254082 0.01 
1 1 1 -3  33 3  o 3.870692 1.698539  -0.8011896     3.526533 18.51163      135.4  0.5276457      3.685319 -15.23252      12.14487 4.329806 1.813448 5.671163 2.712083 -1.341357      3.262513 0.01 
1 1 1 -3  33 4  o 24.78667 1.817829  88.18584       12.50118 4.484680      29.8   126.4426       16.80665 40.80465       18.70382 29.60387 2.044550 15.88881 4.163836 13.71505       4.638719 0.02 
1 1 1 -3  33 5  o 28.11873 1.257018  111.9072       9.850282 13.79439      94.4   146.2679       12.65002 58.98301       15.69954 32.10101 1.413932 19.78065 2.929178 12.32036       3.252581 0.06 
1 1 1 -3  33 6  o 12.92785 2.062037  24.63030       7.197862 16.33106      118.4  32.23607       8.567581 6.382391       13.27067 14.80327 2.132998 8.651737 3.513137 6.151528       4.109965 0.03 
1 1 1 -3  33 7  o 11.74942 2.205389  20.61903       6.973749 18.00490      82.4   21.92359       9.304372 18.94671       10.53453 11.92645 2.834325 11.04392 3.218185 0.8825321      4.288370 0.03 
1 1 1 -3  33 8  o 9.810959 2.396079  14.64737       6.510277 17.99153      -70.3  5.429334       8.331242 29.10368       10.43324 7.264021 2.837258 13.75606 2.809730 -6.492036      3.993071 0.03 
1 1 1 -3  33 9  o 24.06808 1.941912  84.28090       12.94738 18.34258      -164.1 122.1839       17.82900 41.98923       18.83292 28.83090 2.230731 15.77821 4.198734 13.05268       4.754527 0.07 
1 1 1 -3  33 10 o 13.19759 3.130702  27.65864       11.36840 8.911511      -47.2  29.96350       12.36480 15.06196       28.90625 13.67828 3.278292 11.81825 5.020786 1.860023       5.996289 0.02 
1 1 1 -3  33 11 o 9.686239 3.325169  14.21023       10.86195 1.991537      -70.5  14.21023       10.86195 0.000000       0.000000 9.686239 3.325169 ?        ?        ?              ?        0.00 
1 1 1 -3  33 12 o 8.563651 2.993892  10.70830       8.823087 3.013875      -77.1  13.49408       10.15747 2.145843       17.80784 9.406137 3.215933 8.712568 3.820248 0.6935692      4.993648 0.00 
1 1 1 -3  33 13 o 9.859035 3.121189  15.55257       9.635112 13.08888      149.1  18.34859       11.50752 8.995731       17.62215 10.59045 3.417248 9.440559 3.960496 1.149890       5.230977 0.02 
1 1 1 -3  33 14 f 21.18141 2.146620  67.47041       12.52821 17.97040      -38.7  95.75336       16.85521 32.55528       18.72746 25.01353 2.442943 13.23755 4.365270 11.77598       5.002354 0.07 
1 1 1 -3  33 15 o 24.68038 2.063282  91.52813       14.09719 26.63141      162.3  142.5606       20.81419 48.27976       19.16113 30.38464 2.473225 16.08954 4.213458 14.29510       4.885701 0.12 
1 1 1 -3  33 16 o 17.12344 2.711775  46.95786       12.54176 12.05658      46.7   86.24296       19.11137 17.24202       16.62157 22.91493 3.061667 10.22897 4.003988 12.68596       5.040409 0.04 
1 1 1 -3  33 17 o 6.130330 2.958987  -16.14699      15.24458 9.614565      -57.2  0.000000       0.000000 -16.14699      15.24458 ?        ?        6.130330 2.958987 ?              ?        0.01 
1 1 1 -3  33 18 o 7.809289 3.247968  6.899575       11.70057 10.33515      103.5  12.94408       17.48397 1.996829       15.74633 9.384073 3.941384 7.810585 3.498778 1.573488       5.270290 0.01 
1 1 1 -3  33 19 o 5.773554 2.926968  -63.84194      24.04536 7.344147      -42.4  0.000000       0.000000 -63.84194      24.04536 ?        ?        5.773554 2.926968 ?              ?        0.00 
1 1 1 -3  33 20 o 8.432826 4.031282  -6.113013      26.77995 7.251833      -78.5  0.000000       0.000000 -6.113013      26.77995 ?        ?        8.432826 4.031282 ?              ?        0.01 
1 1 1 -3  34 1  o 12.83765 2.355489  24.83741       8.137215 11.78528      17.9   32.40795       10.99573 15.67190       12.09870 14.51089 2.813758 10.22778 3.509427 4.283109       4.498146 0.02 
1 1 1 -3  34 2  o 11.17146 2.830926  19.40834       8.845355 13.76876      -150.6 23.79511       9.606869 -5.017465      22.66908 12.37793 2.838545 9.104070 4.127042 3.273860       5.008973 0.03 
1 1 1 -3  34 3  o 5.789757 2.333816  2.575860       5.808186 12.19222      47.3   6.103465       6.457330 -12.37045      13.29168 6.960828 2.546209 6.210347 2.931219 0.7504816      3.882683 0.01 
1 1 1 -3  34 4  o 12.45977 1.660078  22.62121       5.635292 1.515670      41.9   23.46050       6.215200 18.74282       13.36053 12.64484 1.810897 10.96695 3.688903 1.677888       4.109423 0.00 
1 1 1 -3  34 5  o 11.49883 1.695741  19.36975       5.284516 0.7722530     -33.1  22.50786       5.812239 4.404698       12.69252 12.40272 1.723852 8.075172 3.372580 4.327543       3.787606 0.00 
1 1 1 -3  34 6  o 14.04865 2.152081  29.45529       8.178376 2.933916      117.0  51.61973       11.10891 3.226859       12.08452 18.66413 2.170822 7.727220 3.262860 10.93691       3.919021 0.01 
1 1 1 -3  34 7  o 9.788419 2.459625  14.78631       6.717439 1.142426      -10.1  19.32637       8.639990 7.847702       10.68117 11.09675 2.790100 8.237074 3.213945 2.859672       4.256066 0.00 
1 1 1 -3  34 8  o 7.043747 3.316957  -12.92654      16.84418 11.48556      -156.2 0.000000       0.000000 -12.92654      16.84418 ?        ?        7.043747 3.316957 ?              ?        0.01 
1 1 1 -3  34 9  o 9.349781 2.523107  13.62485       6.742472 9.216854      60.7   12.39599       9.404632 14.92445       9.671559 9.049829 3.094452 9.736220 3.132013 -0.6863909     4.402856 0.02 
1 1 1 -3  34 10 o 7.563083 2.506064  8.480648       6.169914 9.461240      -107.2 18.99980       9.901361 1.803187       7.888786 10.79978 3.112002 6.237832 2.635227 4.561951       4.077865 0.01 
1 1 1 -3  34 11 o 7.794689 2.958799  7.970869       8.878861 6.988325      96.8   16.38731       10.27386 -16.86261      17.64771 10.02832 3.228258 6.812267 3.260881 3.216051       4.588573 0.01 
1 1 1 -3  34 12 o 13.68977 3.411281  32.02600       12.99971 3.931692      36.0   32.02600       12.99971 0.000000       0.000000 13.68977 3.411281 ?        ?        ?              ?        0.01 
1 1 1 -3  34 13 o 9.992276 3.620831  16.64894       13.01487 4.309425      -36.1  16.64894       13.01487 0.000000       0.000000 9.992276 3.620831 ?        ?        ?              ?        0.01 
1 1 1 -3  34 14 o 16.12475 2.858577  42.49302       12.40670 12.96726      -159.4 74.03985       17.80449 12.71578       17.29792 21.10649 3.112588 9.534201 3.955883 11.57229       5.033608 0.04 
1 1 1 -3  34 15 o 14.04883 3.275654  34.45558       12.61948 13.12687      -8.8   60.28986       18.40800 11.54872       17.33370 18.20554 3.744111 9.246100 3.906174 8.959441       5.410782 0.04 
1 1 1 -3  34 16 o 13.42001 3.260522  31.85773       12.10287 1.597425      -35.1  36.78121       17.75117 27.58084       16.54455 13.38005 4.236555 11.72768 4.099736 1.652365       5.895442 0.00 
1 1 1 -3  34 17 o 9.556954 3.496314  16.34115       12.17608 5.150402      48.1   25.72393       17.19066 6.894973       17.24864 11.18982 4.143880 8.462429 3.733360 2.727389       5.577608 0.01 
1 1 1 -3  34 18 o 7.862668 3.827803  -16.41786      26.96613 9.695893      38.7   0.000000       0.000000 -16.41786      26.96613 ?        ?        7.862668 3.827803 ?              ?        0.01 
1 1 1 -3  35 1  o 21.16612 2.378428  67.51870       13.82197 16.38908      -94.9  0.000000       0.000000 67.51870       13.82197 ?        ?        21.16612 2.378428 ?              ?        0.07 
1 1 1 -3  35 2  o 18.02168 1.932418  47.90082       9.578103 8.794482      95.9   76.42699       13.79363 21.33891       13.31026 22.63610 2.209134 11.36815 3.675782 11.26796       4.288548 0.03 
1 1 1 -3  35 3  o 15.17081 2.427622  35.16128       9.942869 13.75236      92.6   53.72042       11.88558 -8.105044      18.14749 18.88744 2.299702 7.714224 3.568953 11.17321       4.245710 0.04 
1 1 1 -3  35 4  o 28.65673 1.316469  117.4839       10.51203 17.35890      -76.9  185.2756       14.09993 32.65136       15.77285 35.94179 1.406844 13.73436 3.918393 22.20743       4.163294 0.09 
1 1 1 -3  35 5  o 18.91484 1.446989  51.63854       7.588730 16.78612      1.5    70.94225       9.255964 12.05459       13.25443 22.15885 1.503990 9.343143 3.598028 12.81571       3.899717 0.06 
1 1 1 -3  35 6  o 19.10159 2.162239  54.83160       11.33674 8.183501      -65.5  73.08498       14.10225 21.48560       19.06069 21.95886 2.334354 11.37598 4.331172 10.58288       4.920189 0.03 
1 1 1 -3  35 7  o 8.699309 2.652265  11.88261       7.030543 6.726390      -3.5   14.96266       9.665304 8.421746       10.24541 9.644012 3.133413 8.124684 3.154013 1.519328       4.445906 0.01 
1 1 1 -3  35 8  o 5.094077 2.233729  -0.5675801     6.088826 8.109205      133.7  -2.306942      7.610713 2.525339       10.14880 5.373705 2.417737 6.951828 2.964895 -1.578124      3.825710 0.01 
1 1 1 -3  35 9  o 9.055552 2.607832  13.12826       6.954993 3.104642      71.0   21.31248       10.44121 6.600540       9.324874 11.23863 3.182004 7.504938 2.979962 3.733696       4.359509 0.01 
1 1 1 -3  35 10 o 18.84878 1.990684  53.55257       10.32508 6.578893      -167.8 0.000000       0.000000 53.55257       10.32508 ?        ?        18.84878 1.990684 ?              ?        0.03 
1 1 1 -3  35 11 o 14.74482 3.036471  36.36829       12.09213 4.203863      12.6   52.09716       15.74486 13.74979       18.88086 17.42042 3.356686 9.798437 4.104325 7.621984       5.302153 0.01 
1 1 1 -3  35 12 o 8.282888 3.297629  9.443469       11.44831 12.73019      -156.7 12.16492       15.06949 5.729024       17.60539 9.146124 3.732526 8.581815 3.779463 0.5643091      5.311882 0.02 
1 1 1 -3  35 13 o 6.881459 3.071339  0.3785369      12.01641 11.42984      91.3   24.97914       16.32516 -28.70980      17.75187 11.26923 4.059043 5.904778 2.920087 5.364455       5.000274 0.01 
1 1 1 -3  35 14 o 9.341153 3.664964  14.85624       13.95325 9.659579      -102.5 8.908844       17.00805 27.09893       24.40222 8.708361 3.777149 11.19538 4.676062 -2.487022      6.011024 0.02 
1 1 1 -3  35 15 o 15.45451 4.446081  51.71521       20.22559 13.78845      41.5   51.71521       20.22559 0.000000       0.000000 15.45451 4.446081 ?        ?        ?              ?        0.05 
1 1 1 -3  35 16 o 9.144953 3.467848  15.05208       12.18940 8.032805      -57.5  29.52427       16.91760 -0.5723820     17.57820 11.66001 4.139738 7.600410 3.514971 4.059600       5.430695 0.02 
1 1 1 -3  35 17 o 8.614376 4.082533  0.7587318      26.28312 6.062697      168.9  0.000000       0.000000 0.7587318      26.28312 ?        ?        8.614376 4.082533 ?              ?        0.01 
1 1 1 -3  36 1  o 24.23262 1.727288  86.37875       11.61768 8.293205      -48.6  173.1543       19.80733 40.87002       14.34414 33.96078 2.097793 15.49919 3.405669 18.46159       3.999915 0.04 
1 1 1 -3  36 2  o 26.56148 1.925137  105.0014       14.18951 5.096815      100.8  186.5605       20.33678 27.63095       19.80766 35.27085 2.072881 12.11077 4.454616 23.16008       4.913291 0.03 
1 1 1 -3  36 3  o 12.31926 2.510963  24.06701       8.348898 10.79061      -110.6 39.55030       10.93903 2.463986       12.92124 15.84386 2.558326 7.536801 3.280380 8.307056       4.160039 0.03 
1 1 1 -3  36 4  o 14.04537 1.789751  29.45567       6.863911 2.844781      -43.8  38.52015       7.775052 -2.562042      14.61258 16.10382 1.756521 7.264402 3.301135 8.839417       3.739366 0.01 
1 1 1 -3  36 5  o 27.38572 1.458694  109.0036       11.12064 10.80735      -19.9  148.1774       13.14686 10.47941       20.84952 31.92390 1.478004 9.655643 4.185042 22.26826       4.438364 0.06 
1 1 1 -3  36 6  o 15.89006 2.018825  38.36318       8.760575 13.16256      149.2  56.26035       12.98859 23.42593       11.86602 18.88621 2.524723 11.53435 3.430124 7.351857       4.259105 0.04 
1 1 1 -3  36 7  o 17.04341 1.940966  43.90513       9.077904 11.62891      40.4   63.21173       14.55366 31.60979       11.61421 19.84267 2.694770 13.63757 3.116481 6.205107       4.119981 0.04 
1 1 1 -3  36 8  o 4.805984 2.233068  -4.740756      7.221169 12.54091      148.4  2.209546       11.60643 -9.130383      9.223820 7.105332 3.100528 5.017771 2.389594 2.087561       3.914516 0.01 
1 1 1 -3  36 9  o 5.715778 2.431075  1.637011       6.790695 6.220604      39.5   18.47463       12.39181 -5.589506      8.118186 10.16340 3.548428 5.013901 2.342335 5.149498       4.251809 0.01 
1 1 1 -3  36 10 o 8.860252 2.610755  13.00402       6.899898 1.890679      125.5  6.687840       13.91532 15.06326       7.945450 8.068926 3.457280 9.434205 2.807141 -1.365279      4.453406 0.00 
1 1 1 -3  36 11 o 7.119671 3.094203  3.327829       11.46035 7.807929      -86.8  30.93746       14.99573 -35.44204      17.76988 12.49349 3.885168 5.556980 2.776320 6.936508       4.775194 0.01 
1 1 1 -3  36 12 o 8.742438 3.833067  9.196182       17.92463 6.429448      118.6  0.000000       0.000000 9.196182       17.92463 ?        ?        8.742438 3.833067 ?              ?        0.01 
1 1 1 -3  36 13 f 9.075836 3.488866  14.62485       12.44680 8.570130      -85.4  25.53296       17.65471 3.845019       17.55061 10.90307 4.164195 8.029889 3.636603 2.873181       5.528599 0.02 
1 1 1 -3  36 14 o 11.39307 3.731960  26.44335       13.69669 4.926824      25.5   51.19959       19.63952 3.000699       19.11137 15.11154 4.391386 8.053246 3.702995 7.058296       5.744253 0.01 
1 1 1 -3  36 15 o 9.796465 3.644190  18.99485       13.32239 7.005484      -128.6 42.03294       19.03934 -3.106285      18.64816 13.40075 4.400605 7.439807 3.499295 5.960947       5.622312 0.02 
1 1 1 -3  37 1  o 22.64360 1.813038  76.88464       11.37423 4.512962      67.2   183.9251       21.36270 34.53445       13.43723 34.50314 2.227998 13.84714 3.478315 20.65599       4.130696 0.02 
1 1 1 -3  37 2  o 27.14464 1.675875  109.3165       12.64776 3.266133      54.4   336.6836       26.35449 41.28156       14.41639 47.11530 2.006677 15.18247 3.474034 31.93283       4.011940 0.02 
1 1 1 -3  37 3  o 23.60273 2.077451  85.42558       13.55982 5.476955      3.4    180.6786       20.44877 10.66989       18.11548 34.27554 2.146136 9.133632 3.929559 25.14191       4.477424 0.03 
1 1 1 -3  37 4  o 16.50499 1.670253  40.68991       7.596189 12.70242      -171.7 48.23563       9.560944 27.77359       12.50893 17.77637 1.957433 12.30437 3.482551 5.472004       3.994960 0.05 
1 1 1 -3  37 5  o 14.56736 2.404521  33.99902       9.445199 6.594407      -0.9   86.37663       15.38665 2.327687       11.96477 23.34127 2.393296 7.103857 3.122603 16.23742       3.934275 0.02 
1 1 1 -3  37 6  o 15.82286 2.220731  39.42791       9.547435 4.716465      -168.6 76.94262       16.01089 18.72753       11.89334 21.62407 2.709444 10.10223 3.479033 11.52184       4.409620 0.02 
1 1 1 -3  37 7  o 12.40933 2.908143  26.55640       9.905636 7.776933      -15.4  57.82632       15.01462 2.457109       13.18115 18.33886 3.036605 7.300588 3.240058 11.03827       4.440602 0.02 
1 1 1 -3  37 8  f 10.53642 2.886891  19.35151       8.748338 11.93237      -116.9 73.37144       16.14104 -3.117719      10.40995 20.86485 2.842748 5.960433 2.737849 14.90442       3.946775 0.03 
1 1 1 -3  37 9  o 7.378632 2.711996  8.421845       7.339362 7.273725      87.7   28.55031       13.86994 0.5938768      8.649557 11.97769 3.738318 5.985047 2.641937 5.992642       4.577647 0.01 
1 1 1 -3  37 10 o 9.015382 2.658378  13.94310       7.151772 6.540601      -26.1  5.459889       15.71134 16.16027       8.032177 7.927607 3.526752 9.604999 2.813240 -1.677392      4.511352 0.01 
1 1 1 -3  37 11 o 10.14358 3.521155  20.24051       12.19285 3.211767      154.7  22.76386       16.21406 16.95647       18.49723 10.33631 3.979769 9.448295 4.015229 0.8880129      5.653374 0.01 
1 1 1 -3  37 12 o 17.66103 2.971232  55.01731       14.14104 8.974601      129.0  101.1579       20.49131 13.06349       19.53953 23.66424 3.179713 8.974710 3.965832 14.68953       5.083148 0.04 
1 1 1 -3  37 13 o 8.298072 3.361596  11.54571       12.11751 9.157947      -36.8  28.28296       16.45491 -8.284822      17.91103 11.16457 4.067569 6.877932 3.290374 4.286635       5.231794 0.02 
1 1 1 -3  38 1  o 6.413543 2.832298  1.252110       9.951066 8.949955      -84.8  19.26908       13.62231 -19.36300      14.57145 9.996625 3.691190 5.609906 2.748752 4.386719       4.602230 0.01 
1 1 1 -3  38 2  o 7.271783 2.909364  7.166553       8.955076 10.08761      -175.9 13.03766       13.61902 2.694627       11.88593 8.834706 3.569263 7.022571 3.098590 1.812135       4.726616 0.02 
1 1 1 -3  38 3  o 11.76282 2.875883  24.18596       9.370950 3.191384      62.6   54.04507       14.48498 2.693585       12.28915 17.55126 3.065412 7.085711 3.137438 10.46555       4.386374 0.01 
1 1 1 -3  38 4  o 6.947091 3.043027  3.160288       11.27330 4.876931      122.1  0.000000       0.000000 3.160288       11.27330 ?        ?        6.947091 3.043027 ?              ?        0.01 
1 1 1 -3  38 5  o 5.847652 2.715925  -4.140476      10.66429 7.883365      -105.2 0.000000       0.000000 -4.140476      10.66429 ?        ?        5.847652 2.715925 ?              ?        0.01 
1 1 1 -3  38 6  o 12.31321 2.793285  26.42733       9.387930 12.11770      18.1   77.97386       16.71423 2.671058       11.34686 21.21352 2.895592 6.842352 3.022919 14.37117       4.185987 0.04 
1 1 1 -3  38 7  o 5.057053 2.337881  -3.428192      7.765843 11.74840      -136.4 -20.03296      12.16421 7.995604       10.08957 4.907710 2.425213 7.489324 3.054993 -2.581614      3.900594 0.01 
1 1 1 -3  38 8  o 13.34406 2.520383  30.01407       9.052188 7.735238      51.0   45.03120       16.72891 23.79656       10.76422 14.50676 3.999009 11.15574 3.253738 3.351021       5.155471 0.03 
1 1 1 -3  38 9  o 9.451317 3.511923  17.69068       12.36640 6.954327      -1.1   28.03469       16.27479 3.559254       19.02234 11.08654 4.044315 7.924610 3.661938 3.161934       5.455848 0.02 
1 1 1 -3  38 10 o 12.12788 4.167590  34.56593       17.06405 2.619115      141.9  34.56593       17.06405 0.000000       0.000000 12.12788 4.167590 ?        ?        ?              ?        0.01 
1 1 1 -3  39 1  o 6.425517 2.797744  2.920824       9.406226 3.254602      -132.2 9.850336       14.55534 -2.048373      12.32577 8.162139 3.517068 6.378667 2.947618 1.783472       4.588923 0.01 
1 1 1 -3  39 2  f 7.069933 3.179071  2.766467       13.13724 4.017371      21.6   0.000000       0.000000 2.766467       13.13724 ?        ?        7.069933 3.179071 ?              ?        0.01 
1 1 1 -3  39 3  o 5.370722 2.586861  -10.51097      11.50442 7.274486      34.0   0.000000       0.000000 -10.51097      11.50442 ?        ?        5.370722 2.586861 ?              ?        0.01 
1 1 1 -3  39 4  o 5.345423 2.575548  -10.50442      11.42694 0.3638548     13.1   0.000000       0.000000 -10.50442      11.42694 ?        ?        5.345423 2.575548 ?              ?        0.00 
1 1 1 -3  39 5  o 10.78295 2.950865  21.46910       9.146729 6.284359      -109.0 34.41315       14.63730 13.17634       11.71589 12.61813 3.822861 8.483969 3.349232 4.134158       5.082482 0.02 
1 1 1 -2  0  1  o 265.2950 4.055116  9841.271       300.4101 25.62589      180.0  9841.271       300.4101 9841.271       300.4101 265.2950 4.055116 265.2950 4.055116 0.000000       0.000000 0.08 
1 1 1 -2  0  4  o 212.6105 2.726776  6318.493       161.9138 161.8446      0.0    6318.493       161.9138 6318.493       161.9138 212.6105 2.726776 212.6105 2.726776 0.000000       0.000000 0.38 
1 1 1 -2  0  5  o 150.6089 2.539909  3171.721       106.8073 14.71396      0.0    3171.721       106.8073 3171.721       106.8073 150.6089 2.539909 150.6089 2.539909 0.000000       0.000000 0.03 
1 1 1 -2  0  6  o 394.2584 5.870761  21741.45       646.3521 82.81995      180.0  21741.45       646.3521 21741.45       646.3521 394.2584 5.870761 394.2584 5.870761 0.000000       0.000000 0.52 
1 1 1 -2  0  7  o 282.9313 4.312402  11194.80       340.7090 5.434613      0.0    11194.80       340.7090 11194.80       340.7090 282.9313 4.312402 282.9313 4.312402 0.000000       0.000000 0.04 
1 1 1 -2  0  8  o 503.6901 7.439565  35520.68       1046.425 69.04254      0.0    35520.68       1046.425 35520.68       1046.425 503.6901 7.439565 503.6901 7.439565 0.000000       0.000000 0.88 
1 1 1 -2  0  9  o 215.7029 4.820691  6514.055       290.1925 21.30225      180.0  6514.055       290.1925 6514.055       290.1925 215.7029 4.820691 215.7029 4.820691 0.000000       0.000000 0.19 
1 1 1 -2  0  10 o 118.7257 2.201225  1971.383       72.95973 123.3797      0.0    1971.383       72.95973 1971.383       72.95973 118.7257 2.201225 118.7257 2.201225 0.000000       0.000000 0.42 
1 1 1 -2  0  11 o 864.2878 12.65305  104714.1       3053.898 368.5125      0.0    104714.1       3053.898 104714.1       3053.898 864.2878 12.65305 864.2878 12.65305 0.000000       0.000000 1.00 
1 1 1 -2  0  12 o 99.74282 2.029173  1391.579       56.49445 160.1205      180.0  1391.579       56.49445 1391.579       56.49445 99.74282 2.029173 99.74282 2.029173 0.000000       0.000000 0.20 
1 1 1 -2  0  13 o 158.9559 2.706360  3533.101       120.1127 46.27195      0.0    3533.101       120.1127 3533.101       120.1127 158.9559 2.706360 158.9559 2.706360 0.000000       0.000000 0.09 
1 1 1 -2  0  15 o 306.6088 6.630581  13161.79       567.3986 65.65656      180.0  13161.79       567.3986 13161.79       567.3986 306.6088 6.630581 306.6088 6.630581 0.000000       0.000000 0.28 
1 1 1 -2  0  16 o 518.9224 7.671925  37696.34       1111.741 292.4635      0.0    37696.34       1111.741 37696.34       1111.741 518.9224 7.671925 518.9224 7.671925 0.000000       0.000000 0.98 
1 1 1 -2  0  18 o 251.3995 3.933128  8843.026       276.1046 153.6459      0.0    8843.026       276.1046 8843.026       276.1046 251.3995 3.933128 251.3995 3.933128 0.000000       0.000000 0.68 
1 1 1 -2  0  19 o 53.30011 2.596348  399.8954       38.45346 11.79030      0.0    399.8954       38.45346 399.8954       38.45346 53.30011 2.596348 53.30011 2.596348 0.000000       0.000000 0.02 
1 1 1 -2  0  20 o 14.74959 4.430520  37.61528       15.90722 54.31180      180.0  37.61528       15.90722 37.61528       15.90722 14.74959 4.430520 14.74959 4.430520 0.000000       0.000000 0.02 
1 1 1 -2  0  21 f 183.6166 3.079547  4719.313       157.8825 14.86222      180.0  4719.313       157.8825 4719.313       157.8825 183.6166 3.079547 183.6166 3.079547 0.000000       0.000000 0.08 
1 1 1 -2  0  22 o 204.6005 3.351618  5861.870       191.4737 60.20620      180.0  5861.870       191.4737 5861.870       191.4737 204.6005 3.351618 204.6005 3.351618 0.000000       0.000000 0.35 
1 1 1 -2  0  23 o 56.00832 2.073010  440.3189       32.33780 71.15241      180.0  440.3189       32.33780 440.3189       32.33780 56.00832 2.073010 56.00832 2.073010 0.000000       0.000000 0.11 
1 1 1 -2  0  24 o 107.3635 2.297630  1614.116       68.84915 29.60436      180.0  1614.116       68.84915 1614.116       68.84915 107.3635 2.297630 107.3635 2.297630 0.000000       0.000000 0.09 
1 1 1 -2  0  25 o 13.98489 7.694630  38.57634       43.46133 52.38262      0.0    38.57634       43.46133 38.57634       43.46133 13.98489 7.694630 13.98489 7.694630 0.000000       0.000000 0.02 
1 1 1 -2  0  26 o 38.34070 5.197560  217.8990       52.79171 3.302448      180.0  217.8990       52.79171 217.8990       52.79171 38.34070 5.197560 38.34070 5.197560 0.000000       0.000000 0.00 
1 1 1 -2  0  27 o 42.94541 2.419476  260.7038       28.81777 36.05717      180.0  260.7038       28.81777 260.7038       28.81777 42.94541 2.419476 42.94541 2.419476 0.000000       0.000000 0.05 
1 1 1 -2  0  28 o 140.3408 3.602193  2778.643       141.0311 11.16291      180.0  2778.643       141.0311 2778.643       141.0311 140.3408 3.602193 140.3408 3.602193 0.000000       0.000000 0.06 
1 1 1 -2  0  29 o 25.11112 2.915255  92.17292       19.73515 27.81373      0.0    92.17292       19.73515 92.17292       19.73515 25.11112 2.915255 25.11112 2.915255 0.000000       0.000000 0.03 
1 1 1 -2  0  30 o 18.63462 3.480296  53.82125       16.26753 4.055167      180.0  53.82125       16.26753 53.82125       16.26753 18.63462 3.480296 18.63462 3.480296 0.000000       0.000000 0.00 
1 1 1 -2  0  31 o 6.869906 3.983438  8.442307       12.48219 2.167331      180.0  8.442307       12.48219 8.442307       12.48219 6.869906 3.983438 6.869906 3.983438 0.000000       0.000000 0.00 
1 1 1 -2  0  32 o 8.670127 4.446292  16.09033       13.67314 39.36612      0.0    16.09033       13.67314 16.09033       13.67314 8.670127 4.446292 8.670127 4.446292 0.000000       0.000000 0.02 
1 1 1 -2  0  33 o 10.75691 4.784060  24.49423       15.20926 35.20995      180.0  24.49423       15.20926 24.49423       15.20926 10.75691 4.784060 10.75691 4.784060 0.000000       0.000000 0.02 
1 1 1 -2  0  34 o 9.172586 4.867446  18.71838       16.79755 4.735761      0.0    18.71838       16.79755 18.71838       16.79755 9.172586 4.867446 9.172586 4.867446 0.000000       0.000000 0.00 
1 1 1 -2  0  35 f 24.29325 4.162066  94.53114       25.76250 11.47804      0.0    94.53114       25.76250 94.53114       25.76250 24.29325 4.162066 24.29325 4.162066 0.000000       0.000000 0.02 
1 1 1 -2  0  36 f 9.168819 4.945052  19.41858       17.58916 2.281789      0.0    19.41858       17.58916 19.41858       17.58916 9.168819 4.945052 9.168819 4.945052 0.000000       0.000000 0.00 
1 1 1 -2  1  1  o 193.4660 2.185918  5229.412       118.1542 23.04193      -100.8 5683.099       179.6217 4883.377       156.8703 201.6673 3.187957 186.9435 3.003443 14.72374       4.379924 0.05 
1 1 1 -2  1  2  o 376.3678 4.576548  19800.76       481.2396 37.37608      -174.0 20012.87       595.8309 19402.76       816.1807 378.3161 5.637122 372.3365 7.845848 5.979553       9.660976 0.16 
1 1 1 -2  1  3  f 90.86417 1.830218  1153.481       46.46289 26.89521      -122.4 0.000000       0.000000 1153.481       46.46289 ?        ?        90.86417 1.830218 ?              ?        0.03 
1 1 1 -2  1  4  o 497.7876 3.669778  34629.59       510.3813 64.12428      175.9  34591.20       721.2106 34668.11       722.3669 497.4095 5.189640 497.9619 5.192194 -0.5523987     7.341065 0.36 
1 1 1 -2  1  5  o 261.6225 2.534317  9563.482       185.2451 26.68835      -147.6 9601.584       293.9431 9538.380       238.5866 262.1044 4.014008 261.2619 3.268580 0.8424683      5.176474 0.10 
1 1 1 -2  1  6  o 166.8350 1.941308  3888.771       90.48833 55.85069      138.6  3873.387       127.5214 3904.372       128.4230 166.4938 2.741411 167.1583 2.749818 -0.6644745     3.882890 0.17 
1 1 1 -2  1  7  o 38.11260 2.107887  203.5762       22.35795 81.16049      -73.7  203.5762       22.35795 0.000000       0.000000 38.11260 2.107887 ?        ?        ?              ?        0.08 
1 1 1 -2  1  8  o 245.9119 3.106742  8452.448       213.4497 36.73936      -106.8 8578.462       374.8948 8392.005       259.6430 247.5969 5.419426 244.9975 3.793186 2.599487       6.615016 0.34 
1 1 1 -2  1  9  o 303.5667 3.253415  12881.61       275.9335 24.46117      -43.2  12855.16       389.4428 12908.27       391.0197 303.1571 4.597960 303.7820 4.607080 -0.6249084     6.508950 0.29 
1 1 1 -2  1  10 o 279.2665 3.487288  10901.41       272.0931 90.16893      -5.3   10965.36       335.4748 10778.46       465.1555 280.0409 4.287731 277.5220 5.999151 2.518890       7.373903 0.60 
1 1 1 -2  1  11 o 488.6690 5.106509  33389.24       697.1877 226.6466      -118.0 33396.29       986.0059 33382.19       985.9388 488.4976 7.224475 488.3943 7.225512 0.1033020      10.21768 0.86 
1 1 1 -2  1  12 o 331.3735 4.081033  15346.84       377.8319 25.12092      -103.1 15636.79       666.7805 15209.71       458.5574 334.3286 7.138361 329.8523 4.975806 4.476349       8.701427 0.10 
1 1 1 -2  1  13 o 627.5944 6.515977  55088.22       1142.535 163.7375      59.3   54542.59       1599.127 55657.21       1632.981 624.1124 9.170843 630.4409 9.270986 -6.328430      13.04053 0.76 
1 1 1 -2  1  14 o 126.7279 1.922154  2243.759       68.05676 116.9605      64.1   2216.248       82.33019 2303.122       120.9376 125.9450 2.339738 128.3334 3.375888 -2.388351      4.107431 0.18 
1 1 1 -2  1  15 o 278.3783 3.027664  10829.33       235.4800 69.05396      -29.0  10788.00       331.7818 10871.29       334.2700 277.7988 4.274757 278.8685 4.290295 -1.069702      6.056416 0.26 
1 1 1 -2  1  16 o 186.0281 2.508292  4835.866       130.3670 186.0955      43.3   4869.786       227.8396 4819.354       158.9603 186.6199 4.369788 185.6960 3.063906 0.9239349      5.336906 0.46 
1 1 1 -2  1  17 o 268.6621 2.939122  10089.64       220.6149 52.27962      -69.2  9996.274       309.0965 10186.59       314.9799 267.3310 4.138415 269.8605 4.177656 -2.529541      5.880415 0.25 
1 1 1 -2  1  18 o 107.9779 1.784038  1629.317       53.82074 72.24667      168.2  1666.422       93.15609 1610.727       65.93939 109.1199 3.058617 107.3501 2.198525 1.769768       3.766783 0.16 
1 1 1 -2  1  19 o 288.9676 3.141924  11683.97       253.6622 42.57602      83.6   11656.79       357.9857 11711.38       359.4840 288.3955 4.442898 289.0682 4.451111 -0.6726990     6.289017 0.31 
1 1 1 -2  1  20 o 151.0843 1.897367  3191.226       80.09060 33.24134      3.3    3176.374       112.4925 3206.494       114.0540 150.6747 2.672221 151.3853 2.696598 -0.7105713     3.796368 0.14 
1 1 1 -2  1  21 o 175.1271 2.101535  4289.073       102.8255 3.345025      136.5  4380.098       147.8980 4203.910       143.0572 176.8761 2.992831 173.2871 2.954831 3.589035       4.205718 0.02 
1 1 1 -2  1  22 o 72.56734 1.434050  736.0687       29.07477 63.73228      30.8   707.6418       40.71359 765.6536       41.53457 71.10092 2.051671 73.96304 2.011813 -2.862114      2.873456 0.14 
1 1 1 -2  1  23 o 143.7052 1.855810  2888.140       74.51041 100.1612      -131.9 2867.131       104.7699 2909.641       105.9879 143.1011 2.620492 144.1566 2.631546 -1.055588      3.713760 0.36 
1 1 1 -2  1  24 o 140.6805 1.852756  2768.413       72.82204 20.63655      -111.4 2908.045       106.5413 2645.979       99.76424 144.0842 2.646616 137.4455 2.597967 6.638657       3.708639 0.08 
1 1 1 -2  1  25 o 55.55162 1.555540  431.9422       24.11909 23.40704      -87.5  453.9548       34.65256 411.2572       33.59130 56.89764 2.183923 54.14761 2.225169 2.750031       3.117835 0.04 
1 1 1 -2  1  26 o 62.67758 1.900193  550.4977       33.23678 36.93502      104.8  503.9751       65.48447 566.6410       38.57470 59.65401 3.951321 63.56042 2.175432 -3.906406      4.510592 0.07 
1 1 1 -2  1  27 o 41.16278 1.825712  237.8190       20.94430 26.36889      -158.6 226.1109       31.53391 247.0609       28.01653 39.99829 2.840273 41.88518 2.404205 -1.886890      3.721203 0.03 
1 1 1 -2  1  28 o 44.58371 1.646785  278.9780       20.47750 9.600631      26.6   277.8490       28.96128 280.1067       28.95784 44.38708 2.343647 44.56932 2.333646 -0.1822395     3.307353 0.02 
1 1 1 -2  1  29 o 31.97812 1.873150  144.1768       16.66212 25.88337      -29.4  130.4001       22.29126 161.6196       25.08253 30.26012 2.663819 33.70751 2.685575 -3.447395      3.782624 0.04 
1 1 1 -2  1  30 f 30.49754 1.766436  131.2784       14.98687 17.27822      3.9    152.0037       21.56185 111.9072       20.84556 32.69474 2.376693 27.94891 2.703253 4.745827       3.599479 0.03 
1 1 1 -2  1  31 o 12.43510 2.857630  23.01179       9.719536 21.10437      46.2   25.61462       13.64859 20.33370       13.84451 13.06433 3.616288 11.83745 3.740590 1.226883       5.202841 0.01 
1 1 1 -2  1  32 o 33.05833 2.425272  157.3899       22.24431 12.74785      -139.6 157.3899       22.24431 0.000000       0.000000 33.05833 2.425272 ?        ?        ?              ?        0.03 
1 1 1 -2  1  33 o 20.76845 2.257234  62.67246       12.88716 8.029574      -110.6 50.06892       18.36528 74.89867       18.08828 17.92725 3.785626 22.43586 2.957615 -4.508610      4.804003 0.01 
1 1 1 -2  1  34 o 8.505430 3.349356  7.363665       11.69075 11.48103      -55.1  -7.497284      16.12596 23.82673       16.97296 7.549885 3.445165 12.40049 4.157683 -4.850605      5.399582 0.01 
1 1 1 -2  1  35 o 12.62333 3.488955  25.45333       12.71499 10.72580      77.5   23.67665       17.83552 27.28947       18.13155 12.25610 4.258446 12.95037 4.296227 -0.6942701     6.049126 0.01 
1 1 1 -2  1  36 o 16.73469 3.369104  44.69540       15.20660 11.23629      -160.7 32.83662       19.20857 64.60583       24.88946 13.84774 4.409711 19.18052 4.685384 -5.332777      6.434157 0.01 
1 1 1 -2  2  1  o 743.9904 8.885940  77509.24       1847.062 65.27480      27.9   77100.24       2249.417 78355.81       3236.246 741.5889 10.85665 746.2175 15.52263 -4.628540      18.94252 0.49 
1 1 1 -2  2  2  o 333.0812 3.161606  15502.91       294.2177 65.07156      141.3  15739.73       472.0598 15352.47       376.2317 335.5373 5.035532 331.4284 4.063075 4.108887       6.470328 0.25 
1 1 1 -2  2  3  o 343.1285 3.644372  16453.95       349.3737 22.78118      -88.7  15488.59       463.3705 17725.77       531.8576 332.8521 4.982718 356.0598 5.346402 -23.20773      7.308317 0.09 
1 1 1 -2  2  4  o 550.0817 5.135605  42304.33       789.2773 34.37458      -95.4  39931.68       954.5313 47433.46       1403.442 534.3151 6.394137 582.0479 8.630280 -47.73279      10.74089 0.24 
1 1 1 -2  2  5  o 575.2500 5.343482  46268.41       858.7996 114.0541      71.9   47188.57       1132.012 45020.69       1318.188 580.7582 6.976619 567.0779 8.320008 13.68036       10.85798 0.71 
1 1 1 -2  2  6  o 496.0399 7.320896  34439.62       1014.592 59.13281      -19.5  0.000000       0.000000 34439.62       1014.592 ?        ?        496.0399 7.320896 ?              ?        0.50 
1 1 1 -2  2  7  o 243.9619 2.668090  8316.984       181.8584 68.08801      22.4   8266.010       255.6947 8369.166       258.7050 243.1741 3.763514 244.6859 3.784296 -1.511780      5.337127 0.40 
1 1 1 -2  2  8  o 125.8082 1.596610  2211.383       56.12009 110.6801      -3.4   2219.040       79.57764 2203.807       79.15563 126.0162 2.260236 125.5830 2.256005 0.4332047      3.193466 0.49 
1 1 1 -2  2  9  o 176.8243 2.046611  4368.925       101.1086 26.78179      -129.6 4300.643       140.9561 4441.294       145.1127 175.4154 2.876109 178.2596 2.913678 -2.844193      4.094084 0.19 
1 1 1 -2  2  10 o 359.3651 5.389089  18065.62       541.0807 65.34961      146.9  18065.62       541.0807 0.000000       0.000000 359.3651 5.389089 ?        ?        ?              ?        0.56 
1 1 1 -2  2  11 o 724.6190 8.669002  73536.13       1755.051 92.32737      84.5   73937.93       2162.292 72760.34       3004.569 726.1260 10.65839 718.9902 14.95713 7.135803       18.36619 0.73 
1 1 1 -2  2  12 o 193.6600 2.559205  5240.098       138.4700 204.8806      -84.2  5191.519       167.9022 5343.396       244.8366 192.7518 3.117792 195.5228 4.481961 -2.771072      5.459725 0.43 
1 1 1 -2  2  13 o 609.3618 6.329640  51931.05       1077.619 141.3878      -46.3  52516.71       1542.276 51372.38       1506.326 612.4293 9.013538 605.7375 8.900687 6.691711       12.66752 0.71 
1 1 1 -2  2  14 o 323.3532 3.461473  14611.76       312.7151 155.7643      81.6   14445.83       437.1162 14785.71       447.5607 321.4514 4.867105 325.2080 4.925835 -3.756622      6.924779 0.54 
1 1 1 -2  2  15 o 208.3779 2.367795  6067.055       137.8499 212.7557      -29.0  6009.561       192.9323 6127.017       197.0306 207.3663 3.330090 209.3819 3.368091 -2.015625      4.736405 0.53 
1 1 1 -2  2  16 o 248.3765 2.744687  8621.243       190.4645 154.1741      -105.9 8640.119       269.9234 8602.524       268.7952 248.5999 3.886232 248.0588 3.878431 0.5410614      5.490449 0.50 
1 1 1 -2  2  17 o 312.3501 4.759531  13653.03       415.3524 98.94606      52.2   0.000000       0.000000 13653.03       415.3524 ?        ?        312.3501 4.759531 ?              ?        0.49 
1 1 1 -2  2  18 o 165.4558 1.997963  3826.002       92.35918 66.63084      -143.0 3796.430       129.6489 3856.473       131.6043 164.7776 2.816176 166.0744 2.836329 -1.296829      3.996950 0.23 
1 1 1 -2  2  19 o 110.7026 1.581596  1712.702       48.91750 23.51897      154.3  1705.722       69.04633 1719.737       69.31402 110.4532 2.237440 110.9061 2.236943 -0.4528656     3.163866 0.07 
1 1 1 -2  2  20 o 29.16226 1.708645  119.2849       13.86044 45.15105      172.5  109.4651       19.98213 128.3907       19.24206 27.85199 2.597842 30.21202 2.296824 -2.360025      3.467591 0.04 
1 1 1 -2  2  21 o 163.2920 1.995040  3728.589       91.01797 115.4979      -42.9  3683.217       127.4030 3775.885       130.0764 162.2156 2.811100 164.2408 2.834696 -2.025208      3.992215 0.47 
1 1 1 -2  2  22 o 74.13579 1.612254  768.3563       33.39428 34.12146      -38.9  754.4872       41.65676 793.2977       55.86297 73.41939 2.032741 75.23396 2.661854 -1.814568      3.349254 0.08 
1 1 1 -2  2  23 o 164.5662 2.025526  3788.396       93.12997 98.34431      96.0   3928.106       135.6731 3663.910       128.0671 167.4534 2.899940 161.7342 2.834162 5.719147       4.054890 0.40 
1 1 1 -2  2  24 o 105.6047 1.620783  1559.553       47.82106 43.11840      -74.0  1543.615       67.33952 1575.768       67.92262 105.0088 2.295269 106.0972 2.291394 -1.088387      3.243262 0.12 
1 1 1 -2  2  25 o 37.69979 2.154538  199.6438       22.59913 28.17243      177.6  239.4789       49.33970 189.0679       25.42267 40.98510 4.376478 36.64853 2.497798 4.336571       5.039103 0.03 
1 1 1 -2  2  26 o 65.88090 1.717938  607.8361       31.59418 38.58252      106.0  623.7145       51.38410 598.1843       40.06190 66.60493 2.767315 65.30314 2.198905 1.301788       3.534575 0.08 
1 1 1 -2  2  27 o 51.34069 2.267269  370.5460       32.44166 30.91405      -13.5  361.5100       60.97334 374.1141       38.31520 50.27826 4.384402 51.52537 2.670692 -1.247116      5.133769 0.05 
1 1 1 -2  2  28 o 10.20902 3.396112  14.01449       11.32802 46.46510      -24.2  16.20321       16.22049 11.93061       15.82722 11.41739 4.053553 10.55463 3.962749 0.8627548      5.668745 0.02 
1 1 1 -2  2  29 o 79.27180 1.572280  881.5499       34.82246 40.29318      -122.7 848.0410       49.01759 915.6918       49.47843 77.54349 2.264965 80.60130 2.199223 -3.057808      3.156999 0.15 
1 1 1 -2  2  30 o 73.67721 1.695973  763.3430       34.91106 47.30667      113.4  774.4319       45.72640 747.8464       54.05568 74.00696 2.213972 72.52526 2.672296 1.481697       3.470279 0.17 
1 1 1 -2  2  31 o 16.63628 2.431258  40.18209       10.96681 26.98404      -141.5 33.04424       15.62498 47.11262       15.39638 14.76518 3.773842 17.82140 3.210243 -3.056223      4.954548 0.03 
1 1 1 -2  2  32 o 22.62751 1.978304  73.29246       12.38098 17.15281      -81.7  66.30512       17.35866 80.52779       17.66404 21.17534 3.019538 23.47609 2.744856 -2.300756      4.080667 0.02 
1 1 1 -2  2  33 o 21.25100 2.152364  65.38490       12.60324 35.57401      95.5   59.85536       17.44514 71.42186       18.22798 19.88741 3.251966 21.84417 3.071417 -1.956755      4.473129 0.05 
1 1 1 -2  2  34 o 11.26347 3.960014  18.61326       15.45043 6.974585      -158.5 -17.53696      30.80028 30.76866       17.86010 9.800068 4.573051 13.80128 4.231091 -4.001207      6.230163 0.00 
1 1 1 -2  2  35 o 19.81052 2.538809  58.69260       13.72937 7.196358      172.0  61.04032       19.73455 56.49046       19.11290 19.49569 3.759336 18.72124 3.784398 0.7744560      5.334255 0.01 
1 1 1 -2  2  36 o 11.34705 3.586088  20.60041       12.72408 2.203556      -7.6   15.35354       18.28877 25.52275       17.71412 10.72653 4.199630 12.45589 4.247190 -1.729368      5.972899 0.00 
1 1 1 -2  3  1  o 292.2942 3.616549  11939.70       295.3421 39.98922      -69.0  11765.25       356.2091 12323.42       528.2810 290.1234 4.394520 296.8300 6.370100 -6.706635      7.738862 0.14 
1 1 1 -2  3  2  o 532.9523 4.957400  39708.42       738.1646 73.56809      127.7  39674.23       951.8691 39760.02       1169.165 532.5903 6.396954 532.9977 7.851265 -0.4074707     10.12736 0.40 
1 1 1 -2  3  3  f 545.5608 5.083959  41611.17       774.9185 38.09259      49.7   39820.65       1166.068 43027.37       1037.044 533.4061 7.824471 554.6066 6.692700 -21.20050      10.29634 0.25 
1 1 1 -2  3  4  o 238.6628 2.333293  7958.339       155.5839 124.8756      43.3   7856.552       198.2799 8121.418       250.9758 237.1189 2.992966 241.0645 3.726386 -3.945633      4.779518 0.40 
1 1 1 -2  3  5  o 296.3693 3.665030  12275.59       303.4741 28.70288      166.1  12224.12       523.5815 12301.63       372.4099 295.6151 6.339381 296.6500 4.493307 -1.034882      7.770299 0.14 
1 1 1 -2  3  6  o 498.9651 4.661188  34808.98       649.7968 147.0604      -160.9 33889.02       815.3063 36410.88       1075.853 492.1977 5.928850 509.9641 7.550963 -17.76645      9.600432 0.82 
1 1 1 -2  3  7  o 77.42719 1.416419  837.5511       30.64051 88.16686      113.5  838.3671       52.84050 837.1377       37.60909 77.41862 2.445997 77.40611 1.739029 0.1251221E-01  3.001187 0.20 
1 1 1 -2  3  8  f 369.2331 3.901791  19062.83       402.5089 27.26224      -129.4 18971.91       566.3702 19155.62       572.1406 368.1812 5.505897 369.9557 5.535313 -1.774597      7.807342 0.39 
1 1 1 -2  3  9  o 409.2260 4.304402  23419.68       492.1379 60.80213      137.4  23450.13       696.8648 23389.39       695.1148 409.2679 6.094388 408.7386 6.086955 0.5292969      8.613511 0.67 
1 1 1 -2  3  10 o 223.7581 2.485357  6996.112       155.3740 89.20330      -58.6  6838.328       214.9664 7168.707       224.8293 221.1916 3.478492 226.4691 3.553310 -5.277527      4.972517 0.46 
1 1 1 -2  3  11 o 352.0959 4.317906  17328.57       424.7614 88.25552      -167.4 17032.66       510.6173 17993.38       765.3525 349.0276 5.236306 358.5580 7.639964 -9.530396      9.262178 0.44 
1 1 1 -2  3  12 o 216.9548 2.800458  6576.780       169.7498 31.93571      106.7  6528.623       206.7538 6676.381       297.3399 216.1474 3.423676 218.5435 4.869726 -2.396088      5.952797 0.08 
1 1 1 -2  3  13 o 451.9146 4.738545  28548.12       598.2906 154.3317      -113.5 28370.98       840.8976 28729.71       851.4221 450.3648 6.682944 453.1995 6.724262 -2.834717      9.480371 0.64 
1 1 1 -2  3  14 f 415.7100 4.377613  24156.63       508.4387 153.7637      16.7   23614.72       701.7538 24755.44       737.6719 410.8973 6.112807 420.6906 6.276097 -9.793243      8.761039 0.63 
1 1 1 -2  3  15 f 225.0583 2.520885  7077.516       158.5108 75.89919      171.9  7040.935       223.0359 7114.850       225.3177 224.4477 3.556714 225.6221 3.574396 -1.174469      5.042472 0.24 
1 1 1 -2  3  16 o 89.60381 1.649665  1121.755       41.29839 61.09667      -21.3  1104.391       69.67865 1131.157       51.27529 88.85080 2.810439 89.97506 2.039742 -1.124260      3.472623 0.08 
1 1 1 -2  3  17 o 94.30718 1.468213  1242.646       38.68518 53.58136      84.6   1209.849       54.06329 1277.057       55.37864 93.04609 2.079666 95.59566 2.073448 -2.549576      2.936698 0.09 
1 1 1 -2  3  18 o 120.3467 1.899678  2024.136       63.87412 38.49551      -101.2 1887.567       106.6207 2100.588       79.77377 116.1186 3.289781 122.5848 2.329231 -6.466248      4.030878 0.10 
1 1 1 -2  3  19 o 211.2721 2.410071  6241.853       142.2600 36.25504      58.7   6081.385       196.3156 6419.295       206.4380 208.4359 3.371098 214.1382 3.450520 -5.702271      4.823939 0.20 
1 1 1 -2  3  20 o 129.4992 1.720818  2344.232       62.26053 82.02139      -81.6  2302.916       86.87592 2387.858       89.27234 128.3115 2.423389 130.6548 2.445573 -2.343369      3.442912 0.29 
1 1 1 -2  3  21 o 106.9572 1.853120  1599.496       55.37635 9.623142      -67.2  1562.212       66.03911 1687.811       101.6374 105.6820 2.236605 109.7139 3.319564 -4.031898      4.002738 0.03 
1 1 1 -2  3  22 o 88.72483 1.491417  1100.409       36.97049 40.19758      -155.3 1130.174       53.08258 1072.369       51.52072 89.88731 2.113697 87.55881 2.106063 2.328506       2.983826 0.10 
1 1 1 -2  3  23 o 113.1410 1.872957  1790.345       59.20503 66.15807      116.7  1789.595       73.78465 1791.699       99.20704 113.0801 2.335442 113.0186 3.144881 0.6152344E-01  3.917214 0.20 
1 1 1 -2  3  24 o 133.0610 1.795952  2476.561       66.76614 45.43190      120.8  2426.374       93.06530 2529.783       95.83895 131.6213 2.530760 134.3938 2.552420 -2.772507      3.594383 0.16 
1 1 1 -2  3  25 o 104.7755 1.854275  1536.201       54.28061 16.67650      -122.3 1511.543       89.73679 1550.429       68.16506 103.7256 3.099998 105.2086 2.318995 -1.482971      3.871398 0.05 
1 1 1 -2  3  26 o 108.1099 1.682577  1635.663       50.82192 55.32595      -34.6  1598.255       70.68827 1675.690       73.11948 106.7720 2.369622 109.3239 2.393906 -2.551933      3.368367 0.18 
1 1 1 -2  3  27 o 43.99903 1.675458  271.4994       20.55858 15.98827      -103.1 309.5347       30.25485 238.8714       28.02184 46.90464 2.315866 41.17105 2.447134 5.733585       3.369228 0.02 
1 1 1 -2  3  28 o 58.57050 2.841364  485.3236       46.35738 18.58183      129.8  523.2633       66.36217 449.1661       64.78476 60.47500 3.949266 55.93201 4.175874 4.542992       5.747576 0.05 
1 1 1 -2  3  29 o 41.56523 1.625745  242.8240       18.84322 46.22836      139.2  237.3967       27.00222 247.9759       26.30802 40.95712 2.369833 41.88758 2.256306 -0.9304543     3.272159 0.09 
1 1 1 -2  3  30 o 45.42939 1.722581  290.7449       21.82428 1.581559      160.1  364.5656       35.11037 244.2630       27.86047 50.65609 2.488422 41.46206 2.415526 9.194035       3.467998 0.00 
1 1 1 -2  3  31 o 12.96704 2.974094  25.10105       10.54496 30.45642      -68.3  22.69057       15.08508 27.40448       14.74633 12.43619 3.901184 13.48259 3.768986 -1.046401      5.424434 0.02 
1 1 1 -2  3  32 o 18.07085 2.330607  47.44757       11.49309 24.69102      30.5   36.60890       16.08393 58.75621       16.42893 15.41144 3.767546 19.89288 3.053365 -4.481433      4.849478 0.03 
1 1 1 -2  3  33 o 29.33850 1.826793  123.0625       14.89971 28.22298      115.8  119.4512       21.05667 126.6840       21.08612 28.53572 2.672215 29.43466 2.590453 -0.8989372     3.721717 0.05 
1 1 1 -2  3  34 o 10.70358 3.408370  17.40211       11.47549 35.89267      -136.6 25.68194       15.62081 7.694897       16.91377 12.73087 3.966315 9.588360 3.938369 3.142512       5.589491 0.02 
1 1 1 -2  3  35 o 10.58843 3.818981  16.29856       14.45708 17.54462      -66.0  23.54685       28.78787 13.85405       16.71812 12.93544 5.202240 10.40197 4.031464 2.533464       6.581490 0.01 
1 1 1 -2  3  36 o 12.97256 3.980029  28.01801       15.79969 24.05891      95.9   31.45966       18.51085 18.78210       30.32380 13.59097 4.328989 12.32049 5.183629 1.270474       6.753529 0.02 
1 1 1 -2  4  1  o 738.4482 6.828363  76284.61       1408.794 132.0662      130.6  75753.79       2210.644 76647.62       1828.096 735.1014 10.76368 739.8479 8.843940 -4.746521      13.93097 0.76 
1 1 1 -2  4  2  o 365.1998 3.854584  18639.70       393.2954 39.41810      -44.9  18739.77       456.6816 18352.41       773.8051 366.1504 4.464195 362.1332 7.648079 4.017181       8.855629 0.19 
1 1 1 -2  4  3  o 531.9564 7.845466  39605.09       1166.019 140.0256      -167.1 0.000000       0.000000 39605.09       1166.019 ?        ?        531.9564 7.845466 ?              ?        0.72 
1 1 1 -2  4  4  o 441.6428 4.136516  27262.51       510.4070 63.13474      -31.4  26601.88       785.2363 27745.84       671.6496 436.0851 6.444931 445.4532 5.396719 -9.368073      8.406053 0.41 
1 1 1 -2  4  5  o 169.3763 2.774964  4008.751       131.3170 135.2962      -110.1 4008.751       131.3170 0.000000       0.000000 169.3763 2.774964 ?        ?        ?              ?        0.41 
1 1 1 -2  4  6  o 124.6729 1.572142  2171.563       54.76142 36.79635      -149.5 2067.859       74.43010 2293.949       80.85720 121.6533 2.189848 128.1305 2.258684 -6.477180      3.145963 0.12 
1 1 1 -2  4  7  o 95.37730 1.209803  1270.889       32.23817 41.37189      -67.4  1235.060       40.88687 1329.767       52.41383 94.02066 1.556502 97.55536 1.923020 -3.534698      2.474006 0.15 
1 1 1 -2  4  8  f 301.9143 3.235911  12741.88       272.9550 51.47844      165.0  12431.67       376.5237 13085.48       396.2659 298.1232 4.520491 305.8521 4.637292 -7.728821      6.476057 0.55 
1 1 1 -2  4  9  o 222.5119 2.851727  6919.569       177.2850 79.56877      -72.7  6664.923       295.8791 7062.198       221.4363 218.2878 4.851476 224.7672 3.526185 -6.479324      5.997566 0.51 
1 1 1 -2  4  10 o 262.7934 3.305766  9651.599       242.7154 168.8471      -147.5 9880.568       303.7073 9246.864       403.7866 265.8615 4.088736 257.1181 5.620933 8.743408       6.950730 0.67 
1 1 1 -2  4  11 o 208.5606 2.347890  6077.397       136.8110 109.7861      -88.4  6015.305       191.6049 6141.981       195.4111 207.4756 3.305437 209.6482 3.336163 -2.172592      4.696370 0.31 
1 1 1 -2  4  12 o 130.1187 2.348179  2365.521       85.36539 46.93059      -111.9 2365.521       85.36539 0.000000       0.000000 130.1187 2.348179 ?        ?        ?              ?        0.07 
1 1 1 -2  4  13 o 241.2035 2.664491  8129.065       179.5596 189.8432      53.7   7899.678       246.6235 8387.826       261.9392 237.7521 3.712780 244.9846 3.826934 -7.232483      5.331994 0.49 
1 1 1 -2  4  14 o 200.7582 3.224464  5632.256       180.8596 73.72764      -100.7 5874.299       266.4689 5425.515       246.2716 204.9869 4.652749 197.0066 4.474277 7.980331       6.455015 0.19 
1 1 1 -2  4  15 o 119.4548 3.196566  1995.657       106.5878 88.24035      -158.7 1995.657       106.5878 0.000000       0.000000 119.4548 3.196566 ?        ?        ?              ?        0.15 
1 1 1 -2  4  16 f 40.33924 1.450154  227.6412       16.31720 59.04061      -164.2 205.2650       22.71848 251.4835       23.45094 38.26799 2.133317 42.37773 1.986195 -4.109741      2.914791 0.04 
1 1 1 -2  4  17 o 178.0329 2.102313  4429.458       104.5704 38.64966      -164.1 4305.734       144.2744 4566.390       151.7806 175.4962 2.942461 180.7271 3.005954 -5.230942      4.206404 0.14 
1 1 1 -2  4  18 f 231.3781 2.590275  7485.248       167.4476 48.31906      -145.9 7304.099       231.3152 7684.682       242.7088 228.4654 3.623872 234.3326 3.707166 -5.867218      5.184161 0.24 
1 1 1 -2  4  19 o 120.2604 1.645481  2021.374       55.28745 60.47279      -152.3 2004.093       77.76287 2039.038       78.62070 119.7151 2.324945 120.7540 2.330369 -1.038910      3.291806 0.20 
1 1 1 -2  4  20 f 84.92866 2.161381  1009.324       51.24405 22.25859      142.9  951.2315       69.70271 1077.655       75.59551 82.37708 3.033716 87.68201 3.090683 -5.304939      4.330791 0.05 
1 1 1 -2  4  21 o 32.12383 1.649721  144.6398       14.75678 56.01693      141.3  141.4395       21.24109 147.6253       20.51626 31.70375 2.416234 32.40598 2.280575 -0.7022305     3.322530 0.05 
1 1 1 -2  4  22 o 79.03792 2.084648  874.4128       45.99385 57.13526      77.2   874.4128       45.99385 0.000000       0.000000 79.03792 2.084648 ?        ?        ?              ?        0.13 
1 1 1 -2  4  23 f 55.48009 1.480919  430.6209       22.93458 29.65210      2.1    425.8060       32.82962 435.2108       32.05310 55.12479 2.135652 55.73689 2.061891 -0.6120987     2.968569 0.05 
1 1 1 -2  4  24 o 97.28242 2.095863  1324.474       56.96500 48.64032      84.6   1290.971       80.54643 1358.002       80.57492 95.90448 3.009779 98.37647 2.934835 -2.471992      4.203811 0.13 
1 1 1 -2  4  25 o 57.96536 1.558652  470.2959       25.21938 30.08161      -93.9  446.9425       35.48928 494.1192       35.84454 56.44518 2.254937 59.36330 2.164821 -2.918129      3.125891 0.05 
1 1 1 -2  4  26 o 96.82349 1.817451  1312.464       49.16479 46.24441      -76.2  1306.600       62.59183 1321.908       79.44107 96.54088 2.320575 96.95817 2.935962 -0.4172897     3.742318 0.14 
1 1 1 -2  4  27 f 73.52094 1.575174  756.8347       32.35566 2.890415      -111.1 753.0633       45.67641 760.6331       45.83966 73.21877 2.235464 73.58676 2.232201 -0.3679962     3.159117 0.01 
1 1 1 -2  4  28 o 81.42789 1.578834  929.3527       35.91869 17.10941      154.1  924.0294       50.65723 934.7350       50.93732 81.02713 2.239840 81.49567 2.239250 -0.4685440     3.167195 0.06 
1 1 1 -2  4  29 o 76.40280 2.723949  827.3533       58.05285 26.73747      118.1  704.8776       76.10098 997.8287       89.78343 69.97809 3.907923 83.31838 3.867506 -13.34029      5.498133 0.10 
1 1 1 -2  4  30 o 64.19033 1.556001  579.0479       27.90554 62.30724      -3.9   562.7796       39.52690 595.2136       39.40218 63.04003 2.247818 64.86020 2.177446 -1.820171      3.129530 0.21 
1 1 1 -2  4  31 o 22.71699 1.982753  73.60925       12.45835 26.38550      176.2  78.44360       18.69380 69.74644       16.71015 23.17774 2.953815 21.88586 2.796596 1.291882       4.067674 0.04 
1 1 1 -2  4  32 o 13.17811 3.134099  26.31635       11.36995 10.80774      121.8  27.14630       15.69299 25.39928       16.49615 13.31647 3.940800 12.96597 4.081267 0.3504934      5.673327 0.01 
1 1 1 -2  4  33 o 10.99076 3.286646  18.32244       10.87067 7.489785      13.5   11.25295       14.81425 26.57012       16.00116 9.886370 3.804733 13.05530 4.005308 -3.168935      5.524354 0.01 
1 1 1 -2  4  34 o 17.89860 2.611324  47.87584       12.67391 4.524964      58.2   32.49997       17.58203 64.50748       18.28591 14.13450 4.168240 20.45938 3.312124 -6.324884      5.323945 0.01 
1 1 1 -2  4  35 o 25.53232 2.136022  95.39550       15.09775 6.413039      -22.9  107.6969       20.80420 81.70893       21.94428 26.69741 2.832303 22.72739 3.573735 3.970018       4.559991 0.01 
1 1 1 -2  4  36 o 12.76193 3.922518  27.03439       15.33773 9.819190      -9.8   -15.28922      30.14866 41.81325       17.81546 9.524741 4.470294 15.74789 4.032177 -6.223147      6.020131 0.01 
1 1 1 -2  5  1  o 611.0722 6.344523  52228.58       1083.184 64.07682      30.6   54267.46       1595.309 50484.65       1475.414 622.4620 9.173205 600.4385 8.794975 22.02356       12.70824 0.52 
1 1 1 -2  5  2  o 675.7944 8.086560  63931.29       1526.825 203.6779      -173.0 0.000000       0.000000 63931.29       1526.825 ?        ?        675.7944 8.086560 ?              ?        0.87 
1 1 1 -2  5  3  f 499.5327 10.43678  34986.07       1456.603 135.5154      -22.7  0.000000       0.000000 34986.07       1456.603 ?        ?        499.5327 10.43678 ?              ?        0.75 
1 1 1 -2  5  4  o 562.8201 5.233684  44295.16       822.9773 153.7095      64.3   43895.90       1288.871 44570.00       1069.357 559.8623 8.239811 564.3711 6.781832 -4.508789      10.67182 0.84 
1 1 1 -2  5  5  f 541.8317 7.985432  41122.97       1208.854 142.0364      -100.6 41122.97       1208.854 0.000000       0.000000 541.8317 7.985432 ?        ?        ?              ?        0.85 
1 1 1 -2  5  6  o 45.94597 1.448515  295.2260       18.57113 55.75391      36.2   295.2260       18.57113 0.000000       0.000000 45.94597 1.448515 ?        ?        ?              ?        0.09 
1 1 1 -2  5  7  o 161.4478 1.696563  3641.849       76.52666 57.38321      -98.9  3672.336       99.42341 3597.531       119.8726 162.1124 2.195137 160.4413 2.674195 1.671143       3.459760 0.37 
1 1 1 -2  5  8  o 183.3793 2.421954  4699.330       124.0872 103.9705      60.3   4633.715       150.3971 4839.230       219.6082 182.0787 2.956442 186.0213 4.225471 -3.942612      5.157049 0.59 
1 1 1 -2  5  9  o 86.77502 1.526444  1052.009       37.00721 133.6588      -134.2 1045.044       44.80514 1066.961       65.64705 86.48499 1.854284 87.33759 2.693535 -0.8526001     3.270092 0.32 
1 1 1 -2  5  10 o 184.5685 2.445354  4759.792       126.0986 112.4226      -168.5 4720.828       216.3682 4779.833       155.1756 183.7732 4.214058 184.9467 3.003074 -1.173523      5.174624 0.35 
1 1 1 -2  5  11 o 91.75347 1.369560  1176.113       35.10868 275.4407      140.9  1190.395       49.99169 1162.214       49.31753 92.30639 1.938453 91.20724 1.935357 1.099152       2.739198 0.31 
1 1 1 -2  5  12 o 291.4532 3.632532  11870.83       295.7938 105.0993      -70.6  11783.07       359.0904 12056.06       521.6996 290.3475 4.426646 293.6050 6.359840 -3.257477      7.748726 0.34 
1 1 1 -2  5  13 o 437.2263 5.307771  26728.60       648.3795 134.0739      -79.4  25151.01       1052.034 27694.85       823.3356 423.7905 8.885208 444.9498 6.623004 -21.15936      11.08202 0.58 
1 1 1 -2  5  14 o 322.7498 3.457529  14557.98       311.7759 200.9426      -110.8 14151.77       427.9146 15017.61       455.1832 318.1503 4.814087 327.7293 4.971187 -9.578979      6.920125 0.65 
1 1 1 -2  5  15 o 104.2583 1.725658  1518.661       50.26621 34.80830      63.7   1474.642       61.14064 1610.467       88.29720 102.7326 2.130154 107.3090 2.947893 -4.576416      3.636981 0.05 
1 1 1 -2  5  16 o 192.8614 2.230836  5197.723       120.2053 65.16056      -138.4 5119.244       167.6663 5280.721       172.4256 191.3694 3.135903 194.3626 3.175252 -2.993195      4.462747 0.21 
1 1 1 -2  5  17 o 148.1821 1.849005  3068.429       76.54987 22.30597      -51.9  3007.745       106.5250 3133.229       110.0781 146.6857 2.599279 149.7131 2.631665 -3.027390      3.698907 0.07 
1 1 1 -2  5  18 o 248.6723 2.752933  8647.801       191.2643 50.49419      26.2   8478.807       265.3340 8830.596       275.9557 246.1022 3.858927 251.1455 3.932812 -5.043274      5.509839 0.27 
1 1 1 -2  5  19 o 111.4788 1.850533  1737.250       57.63678 81.08296      -83.7  1705.126       68.95199 1811.751       105.0068 110.4259 2.234935 113.7108 3.308773 -3.284889      3.992858 0.25 
1 1 1 -2  5  20 o 84.85152 1.446976  1006.267       34.30298 26.23346      116.8  980.5309       48.11326 1032.874       48.92030 83.73847 2.056501 85.94527 2.037306 -2.206802      2.894791 0.06 
1 1 1 -2  5  21 o 106.7294 1.837768  1592.745       54.80062 29.28628      -29.3  1532.550       94.70540 1623.045       67.19213 104.5418 3.246388 107.7163 2.232677 -3.174515      3.940036 0.09 
1 1 1 -2  5  22 o 130.3232 1.752665  2374.845       63.81630 14.30891      2.7    2320.101       88.71976 2433.536       91.86201 128.7528 2.466340 131.8600 2.493516 -3.107193      3.507200 0.05 
1 1 1 -2  5  23 o 110.2681 2.308318  1701.824       71.11423 37.80191      -89.2  0.000000       0.000000 1701.824       71.11423 ?        ?        110.2681 2.308318 ?              ?        0.11 
1 1 1 -2  5  24 o 82.67086 1.521597  955.7007       35.14495 13.96720      26.7   954.6429       50.13335 956.7231       49.28252 82.55337 2.175503 82.64738 2.136078 -0.9401703E-01 3.048876 0.03 
1 1 1 -2  5  25 o 55.11160 1.696647  425.3390       26.09322 26.61607      -157.8 395.0223       33.78239 470.1731       41.08218 53.05484 2.284406 57.86029 2.547581 -4.805454      3.421795 0.04 
1 1 1 -2  5  26 o 72.00841 1.562733  725.5692       31.43973 15.58037      128.8  735.6682       44.88867 715.8447       44.04823 72.41196 2.221414 71.43037 2.209822 0.9815826      3.133368 0.04 
1 1 1 -2  5  27 o 99.14040 1.633567  1376.639       45.24790 33.80721      90.8   1386.758       64.53248 1366.854       63.46135 99.37094 2.324385 98.66016 2.302272 0.7107849      3.271578 0.12 
1 1 1 -2  5  28 o 23.41302 2.983158  78.73438       19.07135 43.35632      -42.1  78.27005       20.61683 81.48775       50.20446 23.28218 3.258588 23.18914 7.090941 0.9304047E-01  7.803835 0.04 
1 1 1 -2  5  29 o 19.12256 3.374040  53.62126       17.36761 32.07701      -35.4  48.23028       18.38869 98.15961       52.85476 18.02304 3.773069 24.94191 7.191005 -6.918873      8.120750 0.03 
1 1 1 -2  5  31 o 32.38140 1.809662  148.6753       16.30694 23.97154      166.7  157.7620       25.41837 142.3197       21.25824 33.03546 2.779714 31.49113 2.435078 1.544327       3.695459 0.05 
1 1 1 -2  5  32 o 15.63916 2.616581  36.14634       11.02939 7.506820      -72.9  28.77308       15.48858 43.73153       15.70959 13.65826 3.878389 16.95124 3.434864 -3.292980      5.180752 0.01 
1 1 1 -2  5  33 f 32.28337 1.861477  149.2392       16.71868 11.43218      -121.4 121.7222       21.33033 193.0727       26.92151 28.76243 2.685406 36.28004 2.674762 -7.517612      3.790219 0.02 
1 1 1 -2  5  34 o 33.94804 2.509468  169.6389       23.63338 25.62043      109.8  169.6389       23.63338 0.000000       0.000000 33.94804 2.509468 ?        ?        ?              ?        0.06 
1 1 1 -2  5  35 o 9.834252 3.511370  13.89415       12.18790 12.07008      -156.4 4.104879       16.99660 24.25577       17.48641 8.982762 3.834168 12.30260 4.219148 -3.319834      5.701057 0.01 
1 1 1 -2  5  36 o 8.947611 3.837050  4.219550       17.16745 20.31539      23.5   4.219550       17.16745 0.000000       0.000000 8.947611 3.837050 ?        ?        ?              ?        0.01 
1 1 1 -2  6  1  o 371.2856 3.504574  19265.78       363.5416 60.36672      -23.1  20355.82       608.0914 18659.48       453.5114 381.5074 5.704994 365.3483 4.442938 16.15906       7.230951 0.39 
1 1 1 -2  6  2  o 335.5789 5.039078  15746.13       472.4508 155.4633      12.6   0.000000       0.000000 15746.13       472.4508 ?        ?        335.5789 5.039078 ?              ?        0.71 
1 1 1 -2  6  3  f 193.7644 2.187443  5245.783       118.4191 39.59713      -150.5 5219.954       166.7400 5272.069       168.2094 193.2688 3.087929 194.2309 3.099710 -0.9621124     4.375329 0.17 
1 1 1 -2  6  4  o 451.1178 5.455932  28466.16       687.6535 124.5248      -166.5 28924.93       856.4156 27633.65       1153.675 454.5816 6.743135 443.9192 9.301834 10.66248       11.48886 0.80 
1 1 1 -2  6  5  o 296.3943 3.184473  12278.60       263.7049 10.86779      -65.6  12770.90       316.3928 11158.49       477.2422 302.2473 3.746738 282.3584 6.049608 19.88882       7.115884 0.11 
1 1 1 -2  6  6  o 257.3326 2.967392  9255.560       213.3441 82.04868      -114.9 13024.81       325.4335 6414.750       282.5243 305.2132 3.816350 214.1438 4.722147 91.06941       6.071507 0.66 
1 1 1 -2  6  7  o 178.6139 2.055000  4457.854       102.5505 97.84264      46.0   4474.689       118.4989 4407.634       204.6678 178.9430 2.370219 177.5340 4.126267 1.409073       4.758574 0.59 
1 1 1 -2  6  8  o 55.39331 0.9995413 428.6660       15.46924 33.63535      115.3  425.4774       19.87296 433.5687       24.64194 55.18591 1.288912 55.68433 1.585526 -0.4984207     2.043328 0.06 
1 1 1 -2  6  9  o 468.7601 4.902254  30726.49       642.0330 180.4926      -109.8 30355.00       896.1149 31118.32       920.3120 465.6931 6.887365 471.4986 6.986245 -5.805573      9.810372 0.87 
1 1 1 -2  6  10 o 448.4965 4.697888  28119.13       588.6709 19.56606      -170.5 28397.49       840.6967 27851.35       824.5509 450.5507 6.678592 446.2032 6.614149 4.347504       9.399498 0.13 
1 1 1 -2  6  11 o 385.9510 4.703008  20821.65       507.1293 41.46676      94.7   20720.46       873.3704 20873.13       622.8959 384.7747 8.124209 386.3670 5.770381 -1.592316      9.964943 0.19 
1 1 1 -2  6  12 o 621.0312 7.449233  53965.71       1292.516 231.2420      -167.7 53414.87       2213.169 54250.83       1592.267 616.8607 12.84153 622.4099 9.156481 -5.549194      15.77168 0.84 
1 1 1 -2  6  13 o 279.4161 3.029387  10909.76       236.4923 85.62252      -103.5 10796.89       330.9500 11027.54       338.0648 277.9258 4.262092 280.8769 4.307975 -2.951111      6.060039 0.30 
1 1 1 -2  6  14 o 154.5884 1.883102  3338.833       81.33203 112.9134      116.6  3361.069       115.5571 3317.005       114.4921 155.0915 2.666844 154.0716 2.659757 1.019867       3.766479 0.25 
1 1 1 -2  6  15 o 198.2793 2.273969  5493.502       125.9716 52.55720      -113.0 5366.374       174.2920 5632.548       182.2778 195.9470 3.183670 200.7455 3.249954 -4.798538      4.549500 0.16 
1 1 1 -2  6  16 f 93.25389 1.645524  1215.072       42.87281 103.4455      -45.6  1231.332       53.70687 1186.509       71.18252 93.87060 2.047809 92.09279 2.769687 1.777809       3.444515 0.17 
1 1 1 -2  6  17 o 317.3489 3.413659  14086.51       302.6691 37.60483      -2.6   13753.83       417.6151 14454.60       439.2838 313.3910 4.769567 321.2546 4.894238 -7.863647      6.833910 0.25 
1 1 1 -2  6  18 o 154.8468 2.217030  3352.158       95.91459 111.7248      -10.5  3376.006       117.2094 3303.816       166.8759 155.3673 2.700176 153.5524 3.892929 1.814896       4.737705 0.38 
1 1 1 -2  6  19 o 118.4222 1.633996  1960.171       54.06233 36.35585      50.7   1899.074       74.99696 2026.262       78.00298 116.5293 2.303550 120.3674 2.319485 -3.838013      3.268999 0.12 
1 1 1 -2  6  20 o 37.15823 1.529952  193.3181       15.84943 25.58301      -4.7   205.8751       23.23492 182.3904       21.67522 38.30548 2.180049 36.04847 2.162052 2.257011       3.070356 0.03 
1 1 1 -2  6  21 o 14.71416 2.864042  31.35367       11.35030 31.38428      125.9  34.63874       16.82427 28.60957       15.37671 15.41768 3.902798 14.05445 3.817782 1.363229       5.459605 0.01 
1 1 1 -2  6  22 o 186.2730 3.121467  4862.230       162.4499 33.80038      -56.8  0.000000       0.000000 4862.230       162.4499 ?        ?        186.2730 3.121467 ?              ?        0.18 
1 1 1 -2  6  23 o 49.48465 1.509251  342.6847       20.84179 40.02514      -126.0 332.4542       29.87844 352.3804       29.08696 48.69010 2.202074 50.14090 2.080848 -1.450798      3.029696 0.05 
1 1 1 -2  6  24 o 55.15149 1.519524  425.6782       23.39168 29.94496      -34.5  430.2469       33.81854 421.4875       32.38939 55.39329 2.189491 54.83222 2.118233 0.5610695      3.046438 0.05 
1 1 1 -2  6  25 o 62.03448 1.537286  538.2878       26.64395 0.4267184     127.3  516.5908       37.70362 559.9311       37.65688 60.68735 2.227468 63.19516 2.135868 -2.507813      3.086024 0.00 
1 1 1 -2  6  26 o 49.36719 1.723765  341.6116       23.73889 62.07088      129.4  314.6073       31.45189 377.3607       36.18779 47.29758 2.387834 51.79446 2.508193 -4.496872      3.463060 0.10 
1 1 1 -2  6  27 o 64.83142 1.942412  590.0192       35.14372 47.98688      -110.1 582.3837       39.86497 616.6486       74.44830 64.36225 2.220242 65.74606 4.072977 -1.383812      4.638815 0.12 
1 1 1 -2  6  28 o 117.9281 1.744617  1951.589       57.48151 37.26884      -49.8  1916.414       80.57198 1988.049       82.02988 116.5940 2.473416 118.7535 2.472377 -2.159569      3.497204 0.19 
1 1 1 -2  6  29 f 30.48211 1.794375  131.0789       15.21402 21.94340      94.1   130.4644       22.66318 131.5831       20.52684 30.22209 2.712851 30.41676 2.435794 -0.1946678     3.645909 0.03 
1 1 1 -2  6  30 o 25.44530 1.989154  91.98106       14.02892 23.50033      -118.4 80.39922       21.54130 100.5113       18.48689 23.39970 3.393902 26.47472 2.530059 -3.075020      4.233175 0.03 
1 1 1 -2  6  31 o 14.46818 3.387872  31.68202       13.45215 21.61092      105.3  109.7516       46.39051 24.51478       14.05608 25.55968 6.486485 12.75679 3.717384 12.80289       7.476191 0.02 
1 1 1 -2  6  32 f 5.901397 2.688789  -5.547060      9.774257 6.516132      -98.7  -0.9936273     15.24117 -8.728009      12.73876 8.172493 3.559811 6.531762 3.010574 1.640731       4.662169 0.00 
1 1 1 -2  6  33 o 27.83159 2.693753  114.2610       20.68473 9.714830      -28.6  114.2610       20.68473 0.000000       0.000000 27.83159 2.693753 ?        ?        ?              ?        0.02 
1 1 1 -2  6  34 o 9.512698 3.573938  11.61270       12.87838 5.997673      63.6   14.56196       16.37525 6.831069       20.85064 10.54565 4.014619 10.10846 4.277983 0.4371891      5.866711 0.00 
1 1 1 -2  6  36 o 19.76684 3.542729  62.98017       18.84660 7.892366      -113.2 0.000000       0.000000 62.98017       18.84660 ?        ?        19.76684 3.542729 ?              ?        0.01 
1 1 1 -2  7  1  o 67.91953 1.166108  644.4601       22.12810 33.07126      -172.2 644.5305       44.77937 644.4373       25.45297 67.87579 2.364919 67.91767 1.341358 -0.4187775E-01 2.718838 0.06 
1 1 1 -2  7  2  o 194.2589 1.962489  5272.527       106.5121 183.7424      94.9   5224.210       166.8362 5305.769       138.3840 193.3418 3.088544 194.8588 2.541880 -1.516983      4.000032 0.68 
1 1 1 -2  7  3  o 537.6081 5.006180  40424.77       751.9398 118.1674      -127.8 41268.97       1215.255 39901.07       957.1688 542.6704 8.015314 533.9031 6.416752 8.767334       10.26742 0.85 
1 1 1 -2  7  4  o 284.6595 3.063865  11325.59       243.6723 14.03509      175.4  11563.67       351.8330 11106.12       337.8043 287.5569 4.379272 281.8166 4.290301 5.740295       6.130637 0.15 
1 1 1 -2  7  5  o 274.5711 2.971600  10537.24       227.9586 122.7020      26.6   10505.62       321.3649 10569.27       323.4091 274.0846 4.196651 274.9126 4.210627 -0.8280029     5.944852 0.80 
1 1 1 -2  7  6  o 251.7629 3.172612  8860.134       223.1616 120.7677      -171.9 8860.134       223.1616 0.000000       0.000000 251.7629 3.172612 ?        ?        ?              ?        0.78 
1 1 1 -2  7  7  o 293.4693 3.329976  12038.72       273.0327 267.9970      12.6   16657.38       413.4155 8465.789       363.6139 345.1325 4.287361 245.9787 5.290933 99.15381       6.809951 0.91 
1 1 1 -2  7  8  o 266.8029 3.338986  9949.046       248.8949 144.2207      -136.6 9949.046       248.8949 0.000000       0.000000 266.8029 3.338986 ?        ?        ?              ?        0.71 
1 1 1 -2  7  9  o 162.1465 1.712497  3673.162       77.57970 97.33775      141.4  3588.054       98.12364 3815.069       126.7038 160.2518 2.191593 165.2357 2.744574 -4.983948      3.512231 0.27 
1 1 1 -2  7  10 o 724.1143 7.497514  73367.91       1516.824 256.6345      51.3   72718.51       2124.312 74043.40       2166.538 720.3242 10.55552 726.8311 10.66896 -6.506897      15.00818 0.89 
1 1 1 -2  7  11 o 310.0005 3.836984  13430.39       332.3252 71.13165      -146.6 13360.40       573.0042 13465.87       407.9423 309.0620 6.635925 310.3767 4.704340 -1.314758      8.134269 0.25 
1 1 1 -2  7  12 o 473.8581 5.725311  31399.44       757.9808 75.85711      96.7   30364.55       1265.450 31978.49       946.5733 465.5344 9.729316 478.0773 7.086720 -12.54288      12.03666 0.41 
1 1 1 -2  7  13 o 209.3525 2.368879  6123.837       138.5581 50.85090      161.7  6015.138       192.9261 6239.630       199.1222 207.4661 3.328381 211.3009 3.372930 -3.834854      4.738647 0.14 
1 1 1 -2  7  14 o 172.7646 2.041686  4170.310       98.54952 109.4047      42.3   4212.294       140.3181 4129.441       138.4410 173.6164 2.892758 171.9007 2.882547 1.715729       4.083764 0.27 
1 1 1 -2  7  15 o 300.2296 3.242282  12599.53       271.9663 94.40919      139.7  12087.80       368.3911 13212.53       403.1983 293.9872 4.485076 307.3429 4.695530 -13.35568      6.493374 0.42 
1 1 1 -2  7  16 o 165.6195 2.297906  3833.545       106.3297 100.4670      -63.2  3664.753       177.0400 3928.787       132.9866 161.8626 3.914839 167.6443 2.839281 -5.781631      4.836061 0.31 
1 1 1 -2  7  17 o 162.2109 2.774220  3679.228       125.7280 79.77617      -8.8   3679.228       125.7280 0.000000       0.000000 162.2109 2.774220 ?        ?        ?              ?        0.27 
1 1 1 -2  7  18 o 123.1085 1.657961  2118.214       57.02604 120.1862      -140.3 1986.756       77.05857 2277.368       84.78847 119.1995 2.313853 127.6166 2.378039 -8.417084      3.317979 0.38 
1 1 1 -2  7  19 o 81.60137 1.423157  930.6240       32.44600 11.40219      94.6   915.0912       45.53353 946.6465       46.24592 80.89898 2.014547 82.28209 2.011672 -1.383110      2.846968 0.03 
1 1 1 -2  7  20 o 223.4486 2.529877  6986.341       157.9384 26.54568      122.6  6775.174       216.8060 7225.118       230.5438 219.8749 3.529269 227.0367 3.634516 -7.161743      5.066108 0.17 
1 1 1 -2  7  21 o 96.81784 1.747508  1310.633       47.26998 77.98257      -167.2 1269.009       78.85412 1333.980       59.05766 95.14159 2.970130 97.65302 2.164611 -2.511429      3.675216 0.23 
1 1 1 -2  7  22 o 121.7174 1.974174  2072.308       67.13500 8.277040      -132.8 2035.761       116.5799 2090.441       82.11828 120.4259 3.468531 122.2101 2.405038 -1.784218      4.220772 0.03 
1 1 1 -2  7  23 o 105.5362 1.872531  1558.061       55.21303 18.09977      -152.7 1560.432       98.57563 1556.977       66.64864 105.4037 3.351625 105.4661 2.261870 -0.6243134E-01 4.043445 0.05 
1 1 1 -2  7  24 o 90.62731 1.735475  1149.035       43.94285 11.40219      -72.2  1144.868       55.91881 1155.763       71.05451 90.42150 2.213479 90.74259 2.806027 -0.3210907     3.573972 0.03 
1 1 1 -2  7  25 o 50.43502 1.571490  356.2062       22.11691 29.46157      95.9   365.5601       32.19973 347.8517       30.43121 51.02768 2.264219 49.78171 2.193340 1.245968       3.152369 0.04 
1 1 1 -2  7  26 o 98.49148 1.960587  1359.280       53.95052 12.76733      -150.5 1331.481       63.02147 1435.536       104.3799 97.42035 2.315411 100.7522 3.714460 -3.331818      4.377024 0.04 
1 1 1 -2  7  27 o 48.64061 1.673486  331.9685       22.70829 66.97211      -103.4 348.4111       31.32891 313.7670       32.96204 49.74308 2.260154 47.15524 2.510972 2.587833       3.378354 0.13 
1 1 1 -2  7  28 o 40.37458 1.630269  229.0550       18.35203 9.690762      20.5   213.1599       26.86524 242.9621       25.12904 38.79261 2.491919 41.49139 2.175338 -2.698780      3.307832 0.02 
1 1 1 -2  7  29 o 17.48052 2.530373  44.12616       11.99901 30.37122      121.9  56.52771       19.46893 36.53019       15.23687 19.53353 3.702868 15.66159 3.562771 3.871935       5.138538 0.03 
1 1 1 -2  7  30 o 30.68546 1.767986  133.1859       15.09315 17.24049      -118.7 125.8198       22.20665 139.5100       20.57633 29.57184 2.718166 31.25548 2.374060 -1.683640      3.608959 0.03 
1 1 1 -2  7  31 o 53.28986 2.238707  405.6537       33.25708 14.63992      47.2   405.6537       33.25708 0.000000       0.000000 53.28986 2.238707 ?        ?        ?              ?        0.05 
1 1 1 -2  7  32 o 6.257329 2.941516  -12.65085      13.14547 18.70696      -72.8  44.95481       39.50837 -19.82208      13.93970 16.86488 6.275201 5.904830 2.844978 10.96005       6.889996 0.01 
1 1 1 -2  7  33 o 13.99661 3.103626  30.18995       11.81841 18.80675      62.1   16.47273       16.21825 45.72175       17.25765 10.96413 4.031182 17.01083 3.733794 -6.046703      5.494693 0.02 
1 1 1 -2  7  34 o 27.65306 2.885054  115.2890       21.96241 19.46192      15.2   115.2890       21.96241 0.000000       0.000000 27.65306 2.885054 ?        ?        ?              ?        0.04 
1 1 1 -2  7  35 o 24.07759 2.742146  87.81735       18.11817 17.94366      154.5  64.81590       24.57395 115.2134       26.81892 19.30754 4.617814 26.84462 3.671939 -7.537083      5.899774 0.03 
1 1 1 -2  8  1  o 232.0833 2.084608  7526.250       135.1696 107.8518      -139.0 7670.201       194.6226 7392.110       187.8735 234.2616 2.973592 229.9776 2.923944 4.283936       4.170336 0.70 
1 1 1 -2  8  2  f 93.99487 1.553635  1234.388       40.80035 68.57120      -144.1 1327.828       73.63306 1192.987       49.01252 97.43578 2.707477 92.40190 1.898520 5.033875       3.306783 0.26 
1 1 1 -2  8  3  o 313.3744 3.865325  13731.14       338.4233 109.3895      -25.9  13706.06       584.4189 13743.79       415.1042 312.8020 6.687194 313.4463 4.740054 -0.6442566     8.196748 0.81 
1 1 1 -2  8  4  o 121.8620 2.202773  2075.169       74.99785 55.41634      30.2   0.000000       0.000000 2075.169       74.99785 ?        ?        121.8620 2.202773 ?              ?        0.29 
1 1 1 -2  8  5  o 350.7501 4.303715  17206.01       421.7470 113.3771      -164.9 17501.19       525.8449 16673.77       706.1194 353.6373 5.322171 344.9028 7.327749 8.734497       9.056567 0.84 
1 1 1 -2  8  6  o 206.1671 4.635807  5944.958       267.0272 71.66853      -135.4 5944.958       267.0272 0.000000       0.000000 206.1671 4.635807 ?        ?        ?              ?        0.47 
1 1 1 -2  8  7  o 257.1931 3.242979  9245.133       233.0313 123.1118      -10.5  9245.133       233.0313 0.000000       0.000000 257.1931 3.242979 ?        ?        ?              ?        0.66 
1 1 1 -2  8  8  o 263.5566 2.864125  9706.436       210.9001 135.7078      -174.4 9520.855       238.4349 10373.60       452.0853 261.0130 3.269617 272.3279 5.941791 -11.31494      6.781982 0.56 
1 1 1 -2  8  9  o 402.8914 3.791645  22685.40       426.8021 98.37031      150.8  22385.68       543.2837 23168.57       689.7941 400.1650 4.859334 407.0210 6.065852 -6.856018      7.772238 0.50 
1 1 1 -2  8  10 o 242.3493 3.081134  8206.959       208.6234 185.8247      60.1   8263.358       363.8648 8179.339       254.6339 243.1138 5.356976 241.9249 3.767253 1.188934       6.548998 0.48 
1 1 1 -2  8  11 o 55.92287 1.703502  437.3212       26.58498 212.7879      124.2  437.3212       26.58498 0.000000       0.000000 55.92287 1.703502 ?        ?        ?              ?        0.15 
1 1 1 -2  8  12 o 363.9124 5.458096  18518.61       554.9435 86.69254      -116.8 18518.61       554.9435 0.000000       0.000000 363.9124 5.458096 ?        ?        ?              ?        0.39 
1 1 1 -2  8  13 o 185.6697 2.148043  4816.604       111.4281 86.38111      149.4  4866.445       158.9837 4768.482       156.2189 186.6108 3.049335 184.7234 3.026920 1.887329       4.296590 0.23 
1 1 1 -2  8  14 o 227.5573 3.602940  7238.327       229.0649 138.7179      66.6   7398.255       328.5010 7086.971       319.5767 229.9834 5.112453 225.0948 5.081580 4.888596       7.208303 0.44 
1 1 1 -2  8  15 o 390.9845 4.142700  21380.55       452.5368 64.05476      -42.5  20803.38       620.6140 22035.86       661.2880 385.4558 5.762834 396.6765 5.966825 -11.22073      8.295376 0.41 
1 1 1 -2  8  16 f 174.5447 2.405164  4258.400       117.2903 82.24020      -103.4 4168.422       140.1491 4468.745       214.2834 172.6678 2.905147 178.6903 4.292168 -6.022461      5.182913 0.29 
1 1 1 -2  8  17 o 185.7858 2.175566  4825.064       112.9264 97.02537      158.1  4582.067       152.2956 5121.838       168.3060 180.9903 3.011765 191.3424 3.148311 -10.35204      4.356902 0.39 
1 1 1 -2  8  18 o 73.31856 1.547144  751.3060       31.69243 20.49374      69.1   723.6175       39.47618 801.5095       53.15596 71.91742 1.966519 75.65696 2.518244 -3.739540      3.195113 0.04 
1 1 1 -2  8  19 o 76.10804 1.407956  809.5544       29.93852 70.03110      179.6  762.6064       41.25045 861.8095       43.51955 73.82348 2.001817 78.48263 1.986320 -4.659149      2.820060 0.16 
1 1 1 -2  8  20 o 202.1823 2.695842  5721.728       152.2820 50.57641      92.4   5517.181       254.1786 5836.255       190.1946 198.1634 4.590972 204.0886 3.335560 -5.925171      5.674767 0.29 
1 1 1 -2  8  21 o 84.91956 1.468517  1008.056       34.84156 20.69953      -36.0  965.0630       48.34243 1054.528       50.26033 83.03484 2.085456 86.82639 2.071871 -3.791542      2.939690 0.05 
1 1 1 -2  8  22 o 87.68188 1.499710  1074.849       36.73906 60.41913      -64.3  1082.864       52.21572 1066.991       51.70185 87.97287 2.124426 87.32607 2.119099 0.6467972      3.000628 0.15 
1 1 1 -2  8  23 o 84.69747 1.511986  1003.090       35.77906 103.8639      113.7  1005.890       51.02473 1000.381       50.18419 84.74615 2.156766 84.51665 2.126958 0.2294922      3.029124 0.25 
1 1 1 -2  8  24 o 80.91055 1.793492  916.0404       40.54295 25.05964      -140.4 852.1171       72.93616 944.6243       48.77231 77.80236 3.363305 82.10802 2.127860 -4.305656      3.979901 0.06 
1 1 1 -2  8  25 o 51.32344 2.022135  369.5119       28.93916 37.81234      -25.1  360.8518       32.87502 399.3224       60.99414 50.68288 2.327851 53.01351 4.151122 -2.330624      4.759276 0.06 
1 1 1 -2  8  26 o 56.85264 1.558362  452.8291       24.72977 27.95296      -28.5  427.7079       35.74326 475.8963       34.25081 55.15340 2.324802 58.21502 2.109325 -3.061615      3.139102 0.05 
1 1 1 -2  8  27 o 58.07239 1.527673  472.8397       24.76472 37.26120      127.8  468.3466       36.03891 476.8595       34.08772 57.67409 2.240821 58.22458 2.098901 -0.5504875     3.070287 0.09 
1 1 1 -2  8  28 o 70.63364 1.883666  701.7092       37.13970 19.27811      -158.7 627.1520       51.93584 779.7386       53.13149 66.49782 2.801709 74.24781 2.565136 -7.749992      3.798618 0.07 
1 1 1 -2  8  29 o 12.09398 2.984015  21.66219       10.01989 25.25179      -30.8  4.871401       15.88122 32.76628       12.91486 9.317700 3.820522 14.86784 3.203669 -5.550140      4.985969 0.01 
1 1 1 -2  8  30 o 32.24608 1.714514  147.0298       15.39094 18.17557      51.9   141.4244       22.73214 151.7742       20.91355 31.37269 2.617273 32.60543 2.310733 -1.232744      3.491361 0.03 
1 1 1 -2  8  31 o 17.89965 3.349305  48.29496       16.13429 9.950231      -9.3   50.83126       17.41765 32.96177       42.82578 18.30606 3.533507 16.06579 6.383925 2.240274       7.296587 0.01 
1 1 1 -2  8  32 o 21.45626 2.727262  67.95034       15.98010 12.65190      67.7   66.25809       18.09582 73.94436       34.05693 20.98564 3.186369 20.76896 5.698205 0.2166824      6.528591 0.02 
1 1 1 -2  8  33 o 22.62581 2.213250  74.71318       13.81216 17.79814      -113.0 48.16185       19.91471 99.32378       19.17308 17.18909 4.186261 25.86622 2.692425 -8.677128      4.977342 0.03 
1 1 1 -2  8  34 o 13.71427 3.268410  29.76009       12.34502 2.985048      -33.9  25.95126       17.86252 33.24280       17.08069 12.67174 4.265387 14.16423 4.089183 -1.492490      5.908887 0.00 
1 1 1 -2  8  35 o 5.373700 2.639376  -24.84700      13.68990 23.91505      169.8  3.229337       30.21653 -32.09851      15.35637 10.86802 4.859123 5.433205 2.692063 5.434813       5.555023 0.01 
1 1 1 -2  9  1  o 179.7031 1.848794  4512.188       92.82290 154.6694      29.6   4603.415       149.2336 4454.625       118.5448 181.4802 2.943245 178.5405 2.376486 2.939728       3.782906 0.76 
1 1 1 -2  9  2  o 243.4753 3.079268  8286.154       209.4659 86.87387      -128.5 8427.595       368.3373 8218.550       254.6514 245.3931 5.372451 242.4442 3.759444 2.948975       6.557183 0.67 
1 1 1 -2  9  3  o 401.7266 4.883402  22578.29       548.1052 176.7399      -33.6  22534.70       946.4698 22600.29       672.3129 400.7416 8.453403 401.7710 5.989382 -1.029388      10.36015 0.91 
1 1 1 -2  9  4  o 272.9955 3.409042  10418.21       260.0151 127.3453      128.4  10586.17       323.1961 10110.06       437.7825 275.1374 4.204416 268.7483 5.830448 6.389099       7.188271 0.78 
1 1 1 -2  9  5  o 138.4486 2.408813  2678.513       93.17566 92.75568      -141.7 0.000000       0.000000 2678.513       93.17566 ?        ?        138.4486 2.408813 ?              ?        0.40 
1 1 1 -2  9  6  o 139.7130 2.441064  2727.542       95.28551 189.9930      12.1   2763.365       135.7037 2692.705       133.8241 140.6086 3.454371 138.7993 3.450931 1.809265       4.882786 0.58 
1 1 1 -2  9  7  o 173.5746 2.865996  4210.028       138.9865 141.9121      -33.0  4300.689       199.7825 4124.995       193.4821 175.4064 4.076630 171.7873 4.031243 3.619095       5.733222 0.42 
1 1 1 -2  9  8  o 230.6602 5.107241  7438.359       329.1318 123.9943      157.3  7438.359       329.1318 0.000000       0.000000 230.6602 5.107241 ?        ?        ?              ?        0.40 
1 1 1 -2  9  9  o 55.14914 1.584127  425.2536       24.38312 140.1871      36.2   425.2536       24.38312 0.000000       0.000000 55.14914 1.584127 ?        ?        ?              ?        0.10 
1 1 1 -2  9  10 o 389.1418 4.738512  21168.37       515.1821 60.51671      142.7  21168.37       515.1821 0.000000       0.000000 389.1418 4.738512 ?        ?        ?              ?        0.29 
1 1 1 -2  9  11 o 102.3746 1.289977  1464.161       36.89649 35.53450      -47.4  1478.973       47.79460 1442.313       58.04560 102.8893 1.662638 101.6038 2.044790 1.285538       2.635438 0.05 
1 1 1 -2  9  12 o 282.0068 3.052625  11113.46       240.5160 62.16609      -26.4  10994.89       336.3111 11237.59       344.1046 280.4512 4.292132 283.5274 4.343948 -3.076172      6.106740 0.24 
1 1 1 -2  9  13 o 141.7464 1.766588  2807.147       69.96133 26.95131      -114.5 2763.869       97.76061 2852.578       100.1637 140.6399 2.487966 142.8788 2.509180 -2.238861      3.533548 0.06 
1 1 1 -2  9  14 o 143.6183 3.690914  2885.587       147.9771 108.8854      -97.5  0.000000       0.000000 2885.587       147.9771 ?        ?        143.6183 3.690914 ?              ?        0.25 
1 1 1 -2  9  15 o 211.1944 2.760664  6234.843       162.8946 57.18722      -136.7 6407.111       288.3690 6154.113       197.4071 213.9505 4.824189 209.7896 3.367968 4.160934       5.883537 0.23 
1 1 1 -2  9  16 o 126.8868 1.674408  2249.885       59.35929 47.06259      -170.9 2154.082       81.13219 2360.239       87.07608 124.1361 2.339292 129.9384 2.398559 -5.802361      3.350428 0.14 
1 1 1 -2  9  17 o 46.96482 1.349886  308.4742       17.69415 46.53978      36.5   299.2621       25.09516 317.5816       24.95207 46.22867 1.947339 47.62885 1.878791 -1.400181      2.705917 0.06 
1 1 1 -2  9  18 o 144.5114 1.823853  2919.483       73.63815 62.60956      -12.0  2855.531       102.1913 2988.557       106.2047 142.8688 2.560153 146.1553 2.600869 -3.286514      3.649508 0.26 
1 1 1 -2  9  19 o 55.57148 1.544541  431.9958       23.95745 101.0206      139.1  409.2530       40.43203 444.3011       29.74073 54.01051 2.687838 56.33900 1.892118 -2.328491      3.287033 0.17 
1 1 1 -2  9  20 o 173.2845 2.378484  4201.507       115.1518 80.22700      4.9    4156.070       140.8600 4293.051       199.9369 172.2732 2.926571 174.8845 4.091956 -2.611298      5.030797 0.40 
1 1 1 -2  9  21 f 93.38536 1.511235  1219.163       39.42952 46.78081      36.0   1170.388       54.60298 1272.310       56.99759 91.46426 2.136752 95.36349 2.139260 -3.899231      3.023597 0.13 
1 1 1 -2  9  22 o 113.6877 1.641840  1807.388       52.15011 72.68489      139.1  1771.991       72.61155 1845.098       74.94666 112.5127 2.309901 114.8075 2.336529 -2.294823      3.285576 0.23 
1 1 1 -2  9  23 o 125.2981 1.963298  2196.993       68.72921 49.18429      101.8  2159.672       85.13394 2266.838       116.4641 124.1683 2.454037 127.0331 3.284194 -2.864754      4.099784 0.18 
1 1 1 -2  9  24 o 180.5149 2.180485  4563.897       109.9707 74.42991      -69.2  4708.095       159.5061 4433.258       151.8224 183.0962 3.118079 177.6896 3.058179 5.406601       4.367479 0.36 
1 1 1 -2  9  25 o 87.77409 1.861997  1078.886       45.66212 12.33899      -36.3  982.7419       81.81683 1122.381       55.02968 83.43842 3.517557 89.48244 2.201143 -6.044022      4.149487 0.04 
1 1 1 -2  9  26 o 51.29922 1.557591  368.8405       22.29830 51.22047      61.2   363.7220       32.69597 373.2912       30.48872 50.84127 2.307815 51.53566 2.122025 -0.6943817     3.135123 0.10 
1 1 1 -2  9  27 o 74.75452 1.698717  783.8308       35.47884 41.64436      106.1  727.0304       56.23200 821.3959       45.72992 71.68879 2.812971 76.40343 2.144404 -4.714645      3.537128 0.14 
1 1 1 -2  9  28 o 11.70637 3.126513  20.17079       10.41880 52.81252      -143.0 4.498083       16.51775 30.52655       13.42672 9.443832 3.886873 14.34813 3.401479 -4.904295      5.165060 0.03 
1 1 1 -2  9  29 o 35.89265 1.757365  181.7998       17.56937 23.35522      -17.1  172.3177       24.79996 191.3539       24.89397 34.74065 2.573337 36.65620 2.444699 -1.915543      3.549453 0.04 
1 1 1 -2  9  30 o 26.91677 1.804802  102.8173       13.49417 20.78274      69.8   92.53931       20.14269 111.1860       18.17580 25.21086 2.913221 27.84606 2.358407 -2.635202      3.748192 0.03 
1 1 1 -2  9  31 o 15.34398 3.538615  36.09521       14.86017 27.44784      -148.8 32.94594       15.98361 56.16487       40.34971 14.58472 3.862094 18.43396 6.405128 -3.849242      7.479400 0.03 
1 1 1 -2  9  32 o 23.75226 2.935627  84.02026       19.06705 2.550583      -161.5 84.02026       19.06705 0.000000       0.000000 23.75226 2.935627 ?        ?        ?              ?        0.00 
1 1 1 -2  9  33 o 16.91475 2.747652  43.17392       12.53969 18.14814      64.0   37.97102       18.07427 48.00245       17.41186 15.22968 4.140018 17.37888 3.699611 -2.149195      5.552196 0.02 
1 1 1 -2  9  34 o 24.05495 3.301673  90.08464       21.60477 15.47576      -138.1 90.08464       21.60477 0.000000       0.000000 24.05495 3.301673 ?        ?        ?              ?        0.03 
1 1 1 -2  9  35 o 10.84568 3.866385  18.13411       14.77122 26.69061      25.4   60.40444       30.93669 5.651979       16.81126 17.56548 5.596584 9.053614 3.836874 8.511862       6.785525 0.02 
1 1 1 -2  10 1  o 262.9449 2.551266  9662.023       187.4267 60.79424      -136.1 9763.280       299.3523 9596.737       240.3717 264.2460 4.054743 262.0239 3.283459 2.222168       5.217475 0.49 
1 1 1 -2  10 2  o 384.5487 4.064476  20676.47       436.6835 82.66235      130.0  22066.49       659.1349 19589.09       582.9808 397.0605 5.941646 374.1511 5.576945 22.90942       8.148955 0.73 
1 1 1 -2  10 4  o 81.00156 1.790351  916.7114       40.51749 77.77913      -25.4  0.000000       0.000000 916.7114       40.51749 ?        ?        81.00156 1.790351 ?              ?        0.18 
1 1 1 -2  10 5  o 236.3079 3.000823  7803.638       198.1205 273.0656      86.1   8043.741       352.3552 7692.634       239.5796 239.8244 5.258678 234.6003 3.655195 5.224075       6.404228 0.79 
1 1 1 -2  10 6  o 508.7665 7.518548  36230.92       1068.719 121.1716      -1.1   37793.36       1578.869 34909.68       1451.895 519.0571 10.88730 498.9496 10.41520 20.10742       15.06684 0.73 
1 1 1 -2  10 7  o 354.2184 5.319067  17542.94       526.4019 154.1462      -107.8 18146.16       770.0205 17013.70       721.2591 360.0887 7.653884 348.6918 7.403527 11.39691       10.64867 0.63 
1 1 1 -2  10 8  o 773.4350 11.33806  83879.96       2450.041 190.5441      134.9  85498.16       3535.764 82385.32       3398.097 779.3270 16.23876 765.1308 15.89605 14.19623       22.72403 0.85 
1 1 1 -2  10 9  o 453.4655 4.798872  28745.47       607.9871 145.3888      -12.2  29036.72       711.6323 27958.30       1169.906 455.7010 5.589396 446.7798 9.372307 8.921204       10.91245 0.65 
1 1 1 -2  10 10 f 32.91690 0.9963598 151.5062       9.152626 57.36421      82.5   239.6185       12.88134 61.66486       13.00711 41.40032 1.114659 20.88597 2.265254 20.51435       2.524647 0.02 
1 1 1 -2  10 12 o 179.8373 1.873741  4518.605       94.14563 33.51323      -17.1  4346.269       117.0721 4834.041       158.3871 176.3667 2.375888 185.9860 3.048097 -9.619308      3.864679 0.09 
1 1 1 -2  10 13 o 315.6782 3.915258  13932.22       345.3153 49.94343      -69.8  13910.22       421.3349 13977.24       602.6730 315.3662 4.781910 315.9277 6.827838 -0.5614319     8.335829 0.25 
1 1 1 -2  10 14 o 136.0777 1.728122  2587.317       65.70106 50.21187      46.8   2552.258       91.85039 2624.050       94.01819 135.1382 2.432720 137.0251 2.455845 -1.886902      3.456776 0.13 
1 1 1 -2  10 15 f 314.6768 3.384863  13849.15       297.5889 177.7478      114.8  13381.39       405.9778 14392.36       437.4958 309.1477 4.700298 320.5841 4.884511 -11.43640      6.778735 0.76 
1 1 1 -2  10 16 o 109.4075 3.079787  1675.779       94.04726 128.4076      -107.2 1675.779       94.04726 0.000000       0.000000 109.4075 3.079787 ?        ?        ?              ?        0.32 
1 1 1 -2  10 17 o 37.92012 1.422838  201.2359       15.04753 46.19396      -5.8   191.1368       22.08037 209.9934       20.56155 36.91037 2.150464 38.71063 1.907013 -1.800255      2.874229 0.05 
1 1 1 -2  10 18 o 88.33327 2.034133  1091.084       50.20125 19.95773      -165.0 0.000000       0.000000 1091.084       50.20125 ?        ?        88.33327 2.034133 ?              ?        0.05 
1 1 1 -2  10 19 o 62.76001 1.366006  550.5121       23.95226 14.52942      106.1  521.0494       33.49556 581.3434       34.26475 61.00928 1.967655 64.45002 1.904981 -3.440739      2.738725 0.03 
1 1 1 -2  10 20 o 127.2955 1.979752  2266.369       70.41007 36.16529      48.7   2136.977       116.8175 2340.198       88.23972 123.4185 3.391004 129.3116 2.442394 -5.893066      4.179018 0.15 
1 1 1 -2  10 21 f 111.3392 1.812077  1733.705       56.36841 23.70413      149.4  1726.816       70.35286 1746.057       94.20417 111.0819 2.266876 111.5805 3.024627 -0.4986267     3.779828 0.08 
1 1 1 -2  10 22 o 72.32813 1.453562  731.4225       29.37321 21.42450      -144.2 687.0444       40.51480 780.5948       42.64717 70.03802 2.072751 74.66046 2.046438 -4.622444      2.912766 0.05 
1 1 1 -2  10 23 o 64.74339 1.483405  586.1981       26.83280 40.46156      26.0   589.9029       38.76063 582.7887       37.18312 64.87434 2.141423 64.48898 2.066381 0.3853607      2.975840 0.08 
1 1 1 -2  10 24 f 73.09007 1.524978  747.3047       31.14101 50.89326      89.1   741.5704       44.37155 752.8707       43.71586 72.72359 2.186311 73.28209 2.137443 -0.5584946     3.057551 0.11 
1 1 1 -2  10 25 o 100.5004 1.618485  1413.885       45.44511 46.65875      -120.8 1371.247       63.31782 1459.185       65.26456 98.87077 2.292172 101.9921 2.290340 -3.121361      3.240326 0.16 
1 1 1 -2  10 26 o 41.02829 2.189112  237.0740       25.00272 20.07622      56.7   0.000000       0.000000 237.0740       25.00272 ?        ?        41.02829 2.189112 ?              ?        0.03 
1 1 1 -2  10 27 o 47.49541 1.566405  316.6732       20.75736 19.12721      134.0  304.3413       30.61637 327.1638       28.23830 46.41381 2.368832 48.18306 2.102715 -1.769245      3.167456 0.04 
1 1 1 -2  10 28 o 35.91201 1.670819  181.5875       16.71814 23.42117      -94.3  187.1394       25.38664 177.3360       22.21546 36.27897 2.520275 35.37288 2.259701 0.9060936      3.384972 0.04 
1 1 1 -2  10 29 o 31.71099 1.694956  142.0161       14.96230 19.98699      123.7  138.6946       22.38395 144.6989       20.11691 31.10996 2.599019 31.87327 2.273977 -0.7633114     3.453385 0.04 
1 1 1 -2  10 30 o 11.65167 3.961481  19.10219       15.40940 22.12794      -68.1  19.10219       15.40940 0.000000       0.000000 11.65167 3.961481 ?        ?        ?              ?        0.02 
1 1 1 -2  10 31 o 21.77408 2.051300  68.21132       12.33196 13.97667      -158.9 55.56202       17.71937 80.09326       17.17350 19.12897 3.442025 23.38476 2.676718 -4.255789      4.360316 0.02 
1 1 1 -2  10 32 o 11.50110 3.229058  20.36512       10.79910 37.84708      12.1   18.42616       15.63314 22.13482       14.93523 11.30102 3.982516 12.01817 3.894330 -0.7171488     5.570121 0.03 
1 1 1 -2  10 33 f 29.65637 2.723967  131.1665       22.31805 21.81567      -178.8 131.1665       22.31805 0.000000       0.000000 29.65637 2.723967 ?        ?        ?              ?        0.04 
1 1 1 -2  10 34 o 13.01410 5.381737  23.50865       31.86722 10.64530      174.9  23.50865       31.86722 0.000000       0.000000 13.01410 5.381737 ?        ?        ?              ?        0.01 
1 1 1 -2  10 35 o 12.52242 4.002607  26.27532       15.81392 25.88382      7.1    -14.58835      31.65979 39.85994       18.25421 9.721914 4.568547 15.20884 4.171342 -5.486924      6.186414 0.02 
1 1 1 -2  11 1  o 345.2993 3.662868  16665.37       353.3685 41.96640      -144.5 17073.01       512.2951 16295.37       488.0621 349.3942 5.247998 341.3540 5.117517 8.040222       7.330107 0.31 
1 1 1 -2  11 2  o 246.4720 2.413441  8488.264       166.1939 49.68058      -132.3 8694.321       268.5764 8360.403       211.5633 249.4000 3.854434 244.5900 3.095928 4.809998       4.943827 0.25 
1 1 1 -2  11 3  o 353.4120 3.745738  17457.30       369.8533 138.0483      -25.5  17245.48       516.2247 17680.70       530.1567 351.1696 5.261518 355.5677 5.336679 -4.398163      7.494246 0.69 
1 1 1 -2  11 4  o 236.5106 2.601156  7816.025       171.8810 152.3823      29.2   8135.476       252.1774 7538.860       234.8947 241.2646 3.741121 232.2533 3.619932 9.011322       5.205756 0.54 
1 1 1 -2  11 5  o 430.4535 4.519311  25901.17       543.5121 123.7733      -119.8 26486.37       786.3163 25365.79       752.1088 435.1387 6.467833 425.8472 6.321441 9.291534       9.043974 0.64 
1 1 1 -2  11 6  o 69.41946 1.690848  673.2568       32.79417 115.4543      -159.5 0.000000       0.000000 673.2568       32.79417 ?        ?        69.41946 1.690848 ?              ?        0.11 
1 1 1 -2  11 7  o 76.39036 1.818888  815.2681       38.81999 141.3541      -92.0  867.7768       55.96094 766.5616       53.89674 78.76718 2.546243 74.02352 2.610130 4.743660       3.646386 0.14 
1 1 1 -2  11 8  o 281.9399 4.318187  11110.70       340.1487 174.8742      17.0   11194.78       483.9944 11028.63       478.1449 282.9234 6.122949 280.8176 6.094308 2.105835       8.638929 0.55 
1 1 1 -2  11 9  o 542.6503 8.004205  41222.36       1213.526 143.6276      -100.8 41841.96       1742.525 40638.84       1691.005 546.1206 11.42035 538.2467 11.24482 7.873901       16.02718 0.71 
1 1 1 -2  11 10 o 400.8087 5.986681  22470.55       670.4001 161.1832      32.9   22763.86       959.6343 22190.95       936.9505 403.1504 8.519769 398.0564 8.424832 5.094055       11.98183 0.67 
1 1 1 -2  11 11 o 92.50111 1.338108  1195.382       34.58192 131.0658      -126.0 1184.575       40.05919 1226.995       68.51411 92.08083 1.557120 93.66988 2.620573 -1.589058      3.048282 0.19 
1 1 1 -2  11 12 o 312.3253 3.354147  13634.47       292.6847 75.05715      122.6  13980.47       345.4961 12755.02       550.8171 316.2316 3.910453 301.8488 6.531412 14.38272       7.612555 0.35 
1 1 1 -2  11 13 o 177.3542 1.851980  4395.041       91.76742 97.34372      139.0  4366.670       117.4606 4439.485       147.0150 176.7677 2.378365 178.2173 2.952576 -1.449570      3.791349 0.30 
1 1 1 -2  11 14 o 220.1630 2.470104  6775.081       151.9394 42.97668      38.8   6557.937       208.0582 7023.211       222.4083 216.5488 3.438890 224.0908 3.552354 -7.542038      4.944207 0.20 
1 1 1 -2  11 15 o 65.17442 1.301180  593.5120       23.69329 62.15453      146.8  590.7392       33.52556 596.2789       33.48922 64.98858 1.848287 65.29330 1.837629 -0.3047180     2.606347 0.10 
1 1 1 -2  11 16 o 35.71186 1.559726  178.5744       15.52469 21.52858      157.8  161.1040       27.04461 187.1607       18.95967 33.81184 2.890566 36.54441 1.863093 -2.732574      3.438966 0.02 
1 1 1 -2  11 17 o 104.2757 1.523092  1519.764       44.37312 56.52497      -69.6  1437.278       60.41057 1616.412       65.39106 101.3807 2.132784 107.5107 2.176988 -6.129967      3.047629 0.18 
1 1 1 -2  11 18 o 46.22935 1.582082  299.0898       20.40408 71.87417      -138.4 268.5066       36.53196 312.9558       24.59845 43.68809 3.011370 47.27382 1.866080 -3.585732      3.542683 0.11 
1 1 1 -2  11 19 o 176.1930 2.428977  4344.172       119.5702 81.61253      41.5   4014.231       192.9476 4549.878       152.3504 169.1040 4.083894 180.2307 3.025548 -11.12668      5.082532 0.43 
1 1 1 -2  11 20 o 37.48806 1.490483  196.7740       15.57989 58.98456      171.9  189.1277       22.59723 203.7020       21.50956 36.69891 2.214196 38.10686 2.027606 -1.407951      3.002308 0.07 
1 1 1 -2  11 21 o 58.00285 1.416275  470.3365       22.95132 59.00187      -148.3 451.8895       31.83111 490.3120       33.12358 56.79689 2.009098 59.16532 2.006727 -2.368435      2.839617 0.10 
1 1 1 -2  11 22 o 33.43382 1.726681  156.7765       16.07441 86.90565      -43.0  163.3120       22.71316 150.2186       22.75218 34.06384 2.401965 32.65055 2.513477 1.413288       3.476637 0.09 
1 1 1 -2  11 23 o 112.5745 1.653124  1772.985       51.99440 79.06676      78.4   1730.928       72.19442 1818.308       74.94507 111.1509 2.324769 113.9175 2.354733 -2.766663      3.308975 0.26 
1 1 1 -2  11 24 o 58.90135 2.078028  486.6619       34.14339 31.01177      -179.1 0.000000       0.000000 486.6619       34.14339 ?        ?        58.90135 2.078028 ?              ?        0.06 
1 1 1 -2  11 25 o 55.30280 1.666406  428.6973       25.71835 70.69584      -112.3 397.9857       42.19956 446.8448       32.43877 53.10615 2.854640 56.41209 2.061638 -3.305943      3.521267 0.14 
1 1 1 -2  11 26 o 22.94804 1.980857  74.48021       12.57597 18.11755      24.3   84.14608       20.15505 68.31784       16.09301 24.21445 3.046466 21.85186 2.692851 2.362587       4.066005 0.02 
1 1 1 -2  11 27 o 14.26096 2.772078  29.74279       10.64704 10.37685      45.0   33.25178       17.99019 27.85121       13.20863 14.97512 4.154323 13.71543 3.450488 1.259692       5.400395 0.01 
1 1 1 -2  11 28 o 28.23076 1.773274  112.5721       13.91585 31.71584      124.0  117.9391       21.68758 108.8159       18.14330 28.68555 2.739286 27.63324 2.372987 1.052305       3.624190 0.05 
1 1 1 -2  11 29 o 14.46064 3.802910  31.64490       15.56621 14.96389      89.3   43.73637       16.74188 -45.48953      42.28524 17.04593 3.626908 10.74228 5.115933 6.303649       6.271143 0.01 
1 1 1 -2  11 30 o 11.51721 3.028902  19.96793       9.874501 9.353019      67.1   5.642392       14.40567 32.66429       13.56181 8.960245 3.652133 14.65631 3.380824 -5.696066      4.976751 0.01 
1 1 1 -2  11 31 o 15.45004 2.807074  35.75149       11.67080 10.94442      -158.5 22.98380       15.85842 50.83675       17.23773 12.33759 4.014022 18.20054 3.517174 -5.862948      5.336936 0.01 
1 1 1 -2  11 32 f 26.93959 2.815517  108.1216       20.87889 14.92568      -90.9  108.1216       20.87889 0.000000       0.000000 26.93959 2.815517 ?        ?        ?              ?        0.03 
1 1 1 -2  11 33 o 15.10285 4.464034  38.66308       20.14685 2.941737      63.7   43.29335       31.62884 35.50169       26.13478 15.55833 5.643596 14.43723 5.143295 1.121093       7.635684 0.00 
1 1 1 -2  11 34 o 20.57448 3.019605  65.55852       16.84136 1.644894      114.9  -5.629855      31.91879 93.02299       19.82565 10.43486 4.793487 24.61821 2.940519 -14.18335      5.623537 0.00 
1 1 1 -2  11 35 o 10.92453 4.919644  3.649475       31.59333 12.76488      -53.9  3.649475       31.59333 0.000000       0.000000 10.92453 4.919644 ?        ?        ?              ?        0.01 
1 1 1 -2  12 1  o 304.1695 6.536000  12942.17       555.4417 68.87807      147.4  0.000000       0.000000 12942.17       555.4417 ?        ?        304.1695 6.536000 ?              ?        0.32 
1 1 1 -2  12 2  o 315.2532 4.767352  13893.52       419.9016 188.9333      177.4  0.000000       0.000000 13893.52       419.9016 ?        ?        315.2532 4.767352 ?              ?        0.67 
1 1 1 -2  12 3  o 272.3408 4.163289  10366.69       316.7816 82.48351      -55.9  10366.69       316.7816 0.000000       0.000000 272.3408 4.163289 ?        ?        ?              ?        0.32 
1 1 1 -2  12 4  o 486.7752 5.090475  33126.64       692.3051 115.8731      29.5   36055.51       1511.361 32348.89       778.8181 507.1667 10.66613 480.9713 5.795702 26.19540       12.13904 0.61 
1 1 1 -2  12 5  o 157.0131 2.633272  3444.632       115.5161 34.46259      -109.4 3444.632       115.5161 0.000000       0.000000 157.0131 2.633272 ?        ?        ?              ?        0.07 
1 1 1 -2  12 6  o 258.3083 2.517915  9322.685       181.7148 141.6753      -120.6 9681.555       297.9029 9110.037       229.3172 263.1928 4.051257 255.3299 3.214579 7.862961       5.171673 0.42 
1 1 1 -2  12 7  o 216.3660 4.863757  6544.610       294.0164 51.24730      -90.9  0.000000       0.000000 6544.610       294.0164 ?        ?        216.3660 4.863757 ?              ?        0.15 
1 1 1 -2  12 8  o 193.4273 3.144070  5228.313       169.9107 133.6130      86.8   5584.021       253.5902 4938.536       228.8846 199.8627 4.541401 187.9617 4.358494 11.90105       6.294505 0.33 
1 1 1 -2  12 9  o 137.5248 2.469245  2642.652       94.87593 36.99114      -84.7  2776.733       138.0816 2522.740       130.5819 140.9544 3.506278 134.3085 3.482855 6.645935       4.942091 0.07 
1 1 1 -2  12 10 o 216.0313 3.445669  6522.713       207.9702 126.1158      124.6  6538.881       293.5305 6506.416       294.7016 216.2463 4.858406 215.7074 4.889974 0.5388641      6.893182 0.40 
1 1 1 -2  12 11 o 169.1906 2.860424  4000.444       135.2127 35.17595      -160.7 3983.676       188.9257 4018.051       193.5992 168.8030 4.005898 169.5270 4.087464 -0.7239685     5.723162 0.10 
1 1 1 -2  12 12 o 148.6613 1.791125  3087.917       74.39343 32.23717      34.4   3114.912       86.85069 3013.538       144.1633 149.3044 2.082045 146.8172 3.514528 2.487137       4.084949 0.09 
1 1 1 -2  12 13 o 309.8860 2.978421  13425.18       257.8688 55.50908      -162.8 13077.67       323.4915 14030.88       427.0827 305.7763 3.786590 316.6006 4.828247 -10.82425      6.135978 0.34 
1 1 1 -2  12 14 o 405.4090 3.829326  22999.31       433.7371 249.3092      -71.5  23181.08       564.3404 22736.98       677.9671 406.7697 4.965715 402.5794 6.027625 4.190216       7.809647 0.89 
1 1 1 -2  12 15 o 181.4877 2.455468  4605.719       124.5066 118.8895      70.3   4432.460       208.6489 4701.531       155.1592 177.8751 4.198462 183.3192 3.029415 -5.444077      5.177300 0.48 
1 1 1 -2  12 16 o 113.5555 1.568426  1802.291       49.76029 19.64412      169.5  1754.996       68.77866 1854.235       72.08076 112.0273 2.197450 115.1488 2.240521 -3.121483      3.138267 0.07 
1 1 1 -2  12 17 o 108.3731 3.334184  1646.752       100.8335 22.11758      60.1   0.000000       0.000000 1646.752       100.8335 ?        ?        108.3731 3.334184 ?              ?        0.08 
1 1 1 -2  12 18 o 126.6069 1.683633  2240.999       59.55464 34.77690      108.4  2146.879       81.20491 2350.539       87.60469 123.8732 2.346357 129.6093 2.419248 -5.736092      3.370185 0.14 
1 1 1 -2  12 19 o 55.85936 1.589993  436.5868       24.78906 76.50834      -32.0  392.4474       43.51504 457.7926       30.16156 52.84780 2.958962 57.18240 1.890505 -4.334602      3.511334 0.14 
1 1 1 -2  12 20 f 101.1410 1.825233  1430.703       51.57703 31.96297      -157.0 1440.820       61.34988 1406.318       95.24902 101.4736 2.163964 100.0703 3.411773 1.403290       4.040165 0.10 
1 1 1 -2  12 21 o 86.55227 1.636539  1047.651       39.57453 55.97477      -149.2 991.7195       48.91259 1153.662       67.33922 84.18167 2.079660 90.70521 2.660079 -6.523537      3.376537 0.15 
1 1 1 -2  12 22 o 121.6180 1.692220  2069.145       57.49968 64.84056      -37.9  1971.516       78.30692 2183.373       84.70280 118.6346 2.362534 124.8364 2.428543 -6.201813      3.388125 0.24 
1 1 1 -2  12 23 o 148.8839 2.163940  3105.061       90.01271 45.68990      97.0   3000.487       109.0500 3328.642       159.4526 146.2508 2.668804 153.7417 3.712182 -7.490814      4.571959 0.21 
1 1 1 -2  12 24 o 115.2519 1.924298  1860.785       61.96281 76.28683      -23.6  1754.078       100.8032 1925.589       78.55644 111.5669 3.237335 117.1504 2.400088 -5.583504      4.029982 0.30 
1 1 1 -2  12 25 o 127.1309 1.774422  2265.277       63.02587 46.04276      168.5  2215.706       87.80629 2317.960       90.51973 125.5267 2.503679 128.3838 2.523609 -2.857117      3.554857 0.22 
1 1 1 -2  12 26 o 60.68031 1.488547  516.0626       25.23604 31.13835      -71.4  496.9484       36.11214 534.3068       35.28068 59.39557 2.179845 61.61924 2.052183 -2.223671      2.993857 0.09 
1 1 1 -2  12 27 o 53.17153 1.525143  397.0608       22.63350 24.83413      72.8   361.0396       32.04288 432.9283       31.97442 50.53362 2.275390 55.40092 2.069374 -4.867302      3.075664 0.07 
1 1 1 -2  12 28 o 38.79708 2.185349  213.5279       23.59237 16.00713      87.8   214.4891       26.25481 209.4963       53.76755 38.81403 2.433324 37.08123 5.343916 1.732803       5.871840 0.03 
1 1 1 -2  12 29 o 39.59907 4.876276  240.2428       52.81103 21.63841      -45.8  240.2428       52.81103 0.000000       0.000000 39.59907 4.876276 ?        ?        ?              ?        0.05 
1 1 1 -2  12 31 o 30.91114 2.995659  141.9686       25.54736 13.58941      93.7   141.9686       25.54736 0.000000       0.000000 30.91114 2.995659 ?        ?        ?              ?        0.03 
1 1 1 -2  12 32 o 25.79261 2.172250  96.98254       15.50831 28.15407      -102.2 65.48022       19.89187 145.8071       24.76417 20.40349 3.622146 31.20290 2.872881 -10.79941      4.623136 0.05 
1 1 1 -2  12 33 o 22.17937 2.710463  74.32392       16.44735 28.05493      105.6  7.913879       32.69748 96.81918       19.03018 11.66804 5.144187 25.33239 2.731933 -13.66435      5.824613 0.05 
1 1 1 -2  12 34 o 14.75680 4.618078  38.77329       21.15148 25.12013      -13.9  26.64059       30.90665 49.46175       29.00887 13.06452 5.340153 16.02625 5.435551 -2.961735      7.619872 0.03 
1 1 1 -2  13 1  o 619.5936 5.753318  53681.56       995.9467 193.0787      22.7   55209.84       1622.690 52757.90       1261.506 627.8586 9.250451 614.0473 7.353203 13.81128       11.81696 0.82 
1 1 1 -2  13 2  o 65.50677 2.474877  600.4160       45.21358 81.04588      -112.6 0.000000       0.000000 600.4160       45.21358 ?        ?        65.50677 2.474877 ?              ?        0.07 
1 1 1 -2  13 3  o 493.6053 5.158821  34063.66       711.4446 154.5076      -177.7 33229.13       1382.740 34364.13       829.6929 486.9552 10.16344 495.7078 5.990745 -8.752625      11.79765 0.70 
1 1 1 -2  13 4  o 46.89148 1.051870  307.1735       13.78056 103.7536      -45.9  377.3115       21.49252 258.2092       17.95768 51.94791 1.482357 42.96516 1.498263 8.982750       2.107646 0.07 
1 1 1 -2  13 6  o 497.1294 4.672919  34549.13       649.0356 63.35810      -50.2  39998.94       1191.797 32251.42       773.8544 534.5292 7.980315 480.2223 5.767745 54.30688       9.846437 0.40 
1 1 1 -2  13 7  o 297.6192 4.535551  12382.83       377.1393 182.6958      -130.0 12732.10       547.5291 12067.52       520.2284 301.6715 6.496240 293.7032 6.339784 7.968292       9.077114 0.62 
1 1 1 -2  13 8  o 206.9929 3.320543  5987.922       192.0328 65.35736      -5.2   6214.229       279.8197 5786.452       264.0192 210.8213 4.750649 203.4395 4.645039 7.381805       6.644175 0.20 
1 1 1 -2  13 9  o 140.2220 3.566914  2749.997       139.6262 143.2972      178.9  0.000000       0.000000 2749.997       139.6262 ?        ?        140.2220 3.566914 ?              ?        0.31 
1 1 1 -2  13 10 o 344.5374 5.198812  16605.29       500.4393 90.83569      -70.3  16815.08       715.6206 16404.49       700.0911 346.4658 7.392846 342.2186 7.322174 4.247162       10.40521 0.47 
1 1 1 -2  13 11 o 129.2064 2.403857  2332.969       86.77676 133.2725      104.1  2375.692       122.3716 2289.754       123.0731 130.3178 3.363795 127.9329 3.446401 2.384819       4.815890 0.30 
1 1 1 -2  13 12 o 165.7226 2.827999  3839.190       130.9398 47.43935      -47.6  3777.426       180.8204 3907.287       189.8643 164.3316 3.938359 167.1252 4.066217 -2.793579      5.660812 0.16 
1 1 1 -2  13 13 o 139.1570 1.987075  2706.350       77.25559 29.55717      -62.3  2706.350       77.25559 0.000000       0.000000 139.1570 1.987075 ?        ?        ?              ?        0.10 
1 1 1 -2  13 14 o 147.2666 2.534884  3032.596       104.2973 48.42941      119.4  3082.288       152.3014 2988.712       143.1234 148.3884 3.673611 146.1320 3.505538 2.256424       5.077816 0.18 
1 1 1 -2  13 15 o 153.3208 2.144366  3286.896       91.85666 91.38123      6.4    3286.896       91.85666 0.000000       0.000000 153.3208 2.144366 ?        ?        ?              ?        0.40 
1 1 1 -2  13 16 o 203.1016 2.076851  5768.522       117.8500 51.59810      49.5   5560.667       146.4552 6150.354       198.4994 199.3457 2.629585 209.5323 3.390761 -10.18668      4.290918 0.33 
1 1 1 -2  13 17 o 123.5654 2.339728  2136.085       80.77428 31.48459      -81.2  0.000000       0.000000 2136.085       80.77428 ?        ?        123.5654 2.339728 ?              ?        0.13 
1 1 1 -2  13 18 o 60.84167 2.046764  518.3552       34.74249 53.05916      178.8  481.4404       43.90707 580.1729       56.81867 58.57977 2.689903 64.26844 3.174156 -5.688675      4.160631 0.11 
1 1 1 -2  13 19 o 62.84893 1.660065  552.6977       29.12417 7.007474      -97.4  539.9650       33.43179 592.7771       59.31437 62.10229 1.929160 64.93993 3.279787 -2.837643      3.805084 0.01 
1 1 1 -2  13 20 o 51.43168 1.631973  370.2800       23.42095 2.935542      36.5   342.0309       42.45198 382.6408       28.08134 49.29275 3.098177 52.26328 1.926434 -2.970528      3.648267 0.00 
1 1 1 -2  13 21 o 48.08493 1.442059  323.5945       19.35137 34.46317      75.3   286.1555       27.56391 359.9823       27.17419 45.15720 2.191298 50.68421 1.922477 -5.527012      2.915082 0.05 
1 1 1 -2  13 22 f 34.21731 1.600471  164.1476       15.25807 11.64351      -3.9   153.6993       22.75042 172.6893       20.57025 33.02112 2.484178 35.05316 2.110168 -2.032040      3.259440 0.01 
1 1 1 -2  13 23 o 45.33594 1.654979  288.0324       20.92746 57.04541      -31.7  313.5760       36.66596 275.6905       25.48658 47.17316 2.794523 44.31310 2.064257 2.860065       3.474264 0.09 
1 1 1 -2  13 24 o 121.4989 1.924670  2068.931       65.33402 19.48652      -158.8 2026.542       81.24244 2146.525       109.9200 120.1338 2.420510 123.3642 3.191845 -3.230385      4.005839 0.09 
1 1 1 -2  13 25 o 38.34688 1.572718  206.3969       16.81392 53.41105      116.6  190.8116       25.37402 218.5976       22.45043 36.73450 2.486979 39.40260 2.046349 -2.668091      3.220654 0.09 
1 1 1 -2  13 26 o 35.99190 1.597088  182.0985       16.01996 30.22970      25.3   176.2293       24.30395 186.6078       21.30284 35.24947 2.483720 36.35278 2.106459 -1.103310      3.256691 0.06 
1 1 1 -2  13 27 o 29.73016 2.392959  125.8187       19.70889 29.43848      -120.4 126.6630       21.39795 121.0953       50.61204 29.78134 2.597652 27.62475 6.640050 2.156586       7.130082 0.05 
1 1 1 -2  13 28 o 34.20238 1.631735  165.0936       15.54757 14.28228      -58.0  148.9351       23.45980 177.7491       20.76175 32.21716 2.629152 35.37348 2.110348 -3.156315      3.371351 0.03 
1 1 1 -2  13 29 o 57.01051 2.212922  463.8326       35.18085 22.41129      174.2  463.8326       35.18085 0.000000       0.000000 57.01051 2.212922 ?        ?        ?              ?        0.09 
1 1 1 -2  13 31 o 14.92861 2.742398  33.61404       11.01690 28.78061      73.0   25.81053       16.28495 40.19921       14.95976 12.82153 4.057582 16.06600 3.436731 -3.244471      5.317432 0.03 
1 1 1 -2  13 32 o 22.68063 5.645966  93.92003       35.63655 17.12682      167.8  93.92003       35.63655 0.000000       0.000000 22.68063 5.645966 ?        ?        ?              ?        0.03 
1 1 1 -2  13 33 o 8.684968 4.164805  -27.06073      29.07520 5.467622      -8.7   -27.06073      29.07520 0.000000       0.000000 8.684968 4.164805 ?        ?        ?              ?        0.00 
1 1 1 -2  13 34 o 16.79244 4.073441  48.30473       18.91310 11.73462      -21.0  23.81421       32.75200 60.55722       23.16601 12.76673 5.380169 18.46996 4.525393 -5.703229      7.030321 0.02 
1 1 1 -2  14 1  o 380.0208 3.590514  20182.65       381.2193 118.7372      -31.4  20442.60       610.8631 20016.84       487.8850 382.3368 5.718564 378.4046 4.614772 3.932129       7.348340 0.53 
1 1 1 -2  14 2  o 84.58822 1.539555  999.6191       36.38447 14.73356      147.9  1291.162       70.24470 892.7215       42.53502 96.09255 2.618895 79.93585 1.904558 16.15670       3.238202 0.02 
1 1 1 -2  14 3  o 130.2812 1.900203  2371.357       69.16597 98.99238      -164.8 2533.133       88.52769 2117.879       110.8135 134.6474 2.353262 123.0652 3.225678 11.58226       3.992849 0.18 
1 1 1 -2  14 4  o 623.1008 5.803971  54300.68       1010.402 207.4047      -123.1 60465.38       1785.251 51395.31       1225.585 656.8262 9.728326 606.0056 7.238624 50.82062       12.12592 0.85 
1 1 1 -2  14 5  o 90.03617 1.930853  1132.592       48.57099 93.68579      38.6   0.000000       0.000000 1132.592       48.57099 ?        ?        90.03617 1.930853 ?              ?        0.12 
1 1 1 -2  14 6  o 62.58832 1.639579  547.6588       28.64589 111.5570      136.7  0.000000       0.000000 547.6588       28.64589 ?        ?        62.58832 1.639579 ?              ?        0.10 
1 1 1 -2  14 7  o 351.1464 3.748539  17234.96       367.7570 162.1749      -23.6  18157.62       771.7007 16963.86       418.3121 360.0887 7.670585 348.3417 4.298175 11.74701       8.792734 0.65 
1 1 1 -2  14 8  o 232.1985 3.652229  7536.468       236.9345 185.0561      129.8  7516.658       333.0692 7556.762       337.1194 231.8228 5.142418 232.4377 5.191184 -0.6148834     7.307041 0.59 
1 1 1 -2  14 9  o 284.2248 4.362781  11296.66       346.4465 101.1595      -150.1 11622.56       502.7219 11001.90       478.1033 288.1406 6.244713 280.3547 6.103839 7.785919       8.732313 0.45 
1 1 1 -2  14 10 o 102.4328 3.074676  1468.002       87.89364 104.6956      -27.5  0.000000       0.000000 1468.002       87.89364 ?        ?        102.4328 3.074676 ?              ?        0.20 
1 1 1 -2  14 11 o 153.8410 2.683903  3308.251       115.3585 76.17540      -54.5  3364.927       163.6347 3252.253       162.6529 155.1054 3.776049 152.4364 3.822126 2.668976       5.372820 0.25 
1 1 1 -2  14 12 o 338.0645 5.131310  16012.97       484.6616 62.63351      68.7   16732.97       714.7025 15399.98       659.4561 345.0243 7.414209 331.0735 7.129361 13.95074       10.28583 0.46 
1 1 1 -2  14 13 o 176.1843 2.963371  4341.943       145.8693 40.85188      -8.1   4377.078       205.7243 4306.418       206.8611 176.7828 4.165190 175.3438 4.222578 1.438980       5.931186 0.18 
1 1 1 -2  14 14 o 131.6940 1.494659  2423.833       54.99445 43.27517      -131.1 2442.574       70.78811 2395.302       87.34290 132.1835 1.916780 130.8721 2.388745 1.311401       3.062703 0.18 
1 1 1 -2  14 15 o 20.73986 1.247914  60.32852       7.197598 44.58951      -7.4   55.96456       9.264211 66.97388       11.43214 19.93833 1.678639 21.80444 1.895414 -1.866110      2.531882 0.03 
1 1 1 -2  14 16 o 154.5460 2.153464  3340.671       92.98354 52.55099      134.5  3340.671       92.98354 0.000000       0.000000 154.5460 2.153464 ?        ?        ?              ?        0.27 
1 1 1 -2  14 17 o 220.3444 2.219163  6792.496       136.6161 15.56124      -170.8 6643.577       172.0712 7046.453       224.7045 217.8149 2.827546 224.1575 3.587960 -6.342651      4.568202 0.12 
1 1 1 -2  14 18 o 37.76613 1.564943  199.7492       16.47669 66.19952      -98.4  189.4768       17.79568 261.4407       43.61058 36.76933 1.737192 43.01067 3.663999 -6.241348      4.054963 0.08 
1 1 1 -2  14 19 o 59.42555 1.644599  494.1987       27.27887 54.18230      67.6   487.5081       31.18394 516.0063       56.29932 59.00437 1.894083 60.55846 3.340436 -1.554089      3.840060 0.10 
1 1 1 -2  14 20 o 97.42651 1.506000  1327.275       40.99331 19.31863      -157.1 1238.901       55.34435 1434.692       61.01637 94.08319 2.105477 101.2400 2.157164 -7.156853      3.014364 0.06 
1 1 1 -2  14 21 o 111.6362 3.228287  1751.786       100.5846 9.918158      28.1   1751.786       100.5846 0.000000       0.000000 111.6362 3.228287 ?        ?        ?              ?        0.04 
1 1 1 -2  14 22 f 44.63380 2.813122  280.7289       34.90185 10.71862      169.0  280.7289       34.90185 0.000000       0.000000 44.63380 2.813122 ?        ?        ?              ?        0.02 
1 1 1 -2  14 23 o 79.16431 1.477445  876.9500       32.67771 20.11482      -35.0  795.0727       44.44362 973.3032       48.21264 75.28198 2.115136 83.33206 2.070799 -8.050079      2.960069 0.06 
1 1 1 -2  14 24 o 30.54680 1.638443  131.0932       13.93208 34.64000      -112.6 151.2900       22.20335 117.9770       17.89294 32.71586 2.446846 28.89986 2.233343 3.815998       3.312835 0.04 
1 1 1 -2  14 25 o 23.60872 1.843512  78.72299       12.06353 44.40720      83.0   77.27610       19.66897 79.59548       15.27362 23.15440 3.119753 23.66154 2.341056 -0.5071430     3.900437 0.05 
1 1 1 -2  14 26 f 29.71239 2.590310  125.8422       21.28831 43.92927      -128.7 125.8422       21.28831 0.000000       0.000000 29.71239 2.590310 ?        ?        ?              ?        0.07 
1 1 1 -2  14 27 o 20.17132 1.917792  57.87330       10.67816 17.73240      123.6  66.39725       17.89068 53.15644       13.30863 21.33935 3.090660 19.19048 2.544870 2.148876       4.003566 0.02 
1 1 1 -2  14 28 o 28.79793 1.671055  117.3531       13.38731 14.64073      -64.0  111.7834       21.07346 121.1217       17.33454 27.80165 2.748974 29.13952 2.144229 -1.337872      3.486341 0.03 
1 1 1 -2  14 29 o 10.63090 3.098570  16.88276       9.764945 9.836314      56.6   11.72377       16.53018 19.64808       12.10231 10.36061 4.010566 11.45665 3.477170 -1.096037      5.308046 0.01 
1 1 1 -2  14 30 o 24.19003 3.015939  87.26790       19.94155 19.48638      118.6  87.26790       19.94155 0.000000       0.000000 24.19003 3.015939 ?        ?        ?              ?        0.04 
1 1 1 -2  14 31 o 32.88502 5.098121  182.7793       45.32499 8.217677      -79.9  182.7793       45.32499 0.000000       0.000000 32.88502 5.098121 ?        ?        ?              ?        0.02 
1 1 1 -2  14 32 o 14.69587 3.592732  34.91412       14.62560 15.62467      150.6  41.61280       30.87311 32.97578       16.60738 15.22617 5.567808 14.09738 4.020310 1.128792       6.867560 0.02 
1 1 1 -2  14 33 o 20.69839 2.827924  65.80939       15.92646 7.414893      -8.8   6.698203       20.45030 156.9217       25.38945 9.793537 4.193601 32.04543 2.866030 -22.25189      5.079412 0.01 
1 1 1 -2  14 34 o 15.96191 3.542035  42.05394       15.38321 18.56758      -132.3 16.72869       20.86324 72.22562       22.77217 11.00436 4.427626 20.55875 4.108362 -9.554394      6.040075 0.03 
1 1 1 -2  15 1  f 139.2931 2.463296  2711.057       95.86432 80.11390      151.8  0.000000       0.000000 2711.057       95.86432 ?        ?        139.2931 2.463296 ?              ?        0.17 
1 1 1 -2  15 2  o 103.8913 1.463505  1507.907       42.47997 112.4305      68.8   1630.710       86.91903 1469.370       48.69127 107.9878 2.883487 102.5537 1.699374 5.434120       3.346994 0.18 
1 1 1 -2  15 3  o 71.04823 1.255650  705.2028       24.92485 28.84393      77.8   798.2413       36.03024 619.8173       34.51660 75.58785 1.706099 66.57993 1.857370 9.007919       2.522022 0.03 
1 1 1 -2  15 4  o 63.03109 1.216192  555.0301       21.41745 67.60079      41.8   659.4479       31.15610 461.4801       29.49020 68.70314 1.623139 57.44254 1.839898 11.26060       2.453529 0.07 
1 1 1 -2  15 5  o 99.66035 1.630814  1387.635       45.40857 154.1166      -164.9 1583.870       59.54395 1114.895       70.19808 106.4711 2.001681 89.27633 2.817879 17.19480       3.456468 0.25 
1 1 1 -2  15 6  o 62.29342 1.640950  542.5262       28.53448 63.70619      -143.5 542.5262       28.53448 0.000000       0.000000 62.29342 1.640950 ?        ?        ?              ?        0.07 
1 1 1 -2  15 7  o 398.6278 5.958667  22239.01       663.6323 73.28854      90.9   23088.52       974.1838 21503.45       906.5027 405.7672 8.593163 391.6440 8.284509 14.12320       11.93631 0.46 
1 1 1 -2  15 8  o 94.42317 2.031637  1245.794       53.59639 17.49283      -2.1   1179.634       71.74220 1329.356       80.62685 91.82881 2.799577 97.47981 2.963869 -5.651001      4.077027 0.03 
1 1 1 -2  15 9  o 82.62071 1.956196  953.8566       45.15565 73.29279      66.0   1001.457       63.76471 905.9712       63.95520 84.60313 2.701096 80.45688 2.849628 4.146248       3.926359 0.12 
1 1 1 -2  15 10 o 249.1638 3.894336  8685.000       271.0998 77.57446      44.2   8567.004       376.9317 8811.448       390.1985 247.2960 5.455503 250.7845 5.568959 -3.488571      7.795885 0.40 
1 1 1 -2  15 11 o 144.7433 3.697864  2933.330       149.4185 76.35039      -35.4  0.000000       0.000000 2933.330       149.4185 ?        ?        144.7433 3.697864 ?              ?        0.27 
1 1 1 -2  15 12 o 66.21045 1.945320  613.2803       35.94655 48.72444      -63.8  615.8847       48.67407 610.1555       53.31446 66.31148 2.632461 65.98332 2.899088 0.3281555      3.915937 0.08 
1 1 1 -2  15 13 o 182.2651 3.047819  4649.236       155.2042 34.70745      -12.7  4934.716       228.7538 4405.724       211.2710 187.5978 4.364452 177.2726 4.265672 10.32520       6.102819 0.20 
1 1 1 -2  15 14 o 112.1714 2.262368  1759.860       70.90161 47.10975      5.8    1780.623       98.22487 1737.272       102.4485 112.7258 3.121805 111.3240 3.297499 1.401733       4.540833 0.18 
1 1 1 -2  15 15 o 83.45675 1.344388  973.4506       31.34706 80.48726      -65.1  993.0092       35.10190 896.4225       69.66064 84.28631 1.490606 79.94112 3.124955 4.345184       3.462261 0.23 
1 1 1 -2  15 16 o 115.4436 1.518774  1863.033       48.98619 47.68528      112.2  1870.997       57.14708 1840.970       95.12032 115.6759 1.768237 114.6076 2.973143 1.068230       3.459226 0.19 
1 1 1 -2  15 17 o 66.75803 1.317635  622.9279       24.57591 85.16369      -146.0 624.1208       26.74578 616.4576       62.28701 66.81842 1.432677 66.21928 3.377842 0.5991440      3.669112 0.20 
1 1 1 -2  15 18 o 72.26350 1.179947  729.8645       23.82276 55.06255      88.3   685.1191       29.49283 813.8668       40.40986 70.00195 1.507980 76.27774 1.896176 -6.275787      2.422703 0.13 
1 1 1 -2  15 19 o 93.66335 1.429021  1226.573       37.39547 48.07862      26.8   1164.692       42.88998 1422.741       76.36463 91.25499 1.682242 100.7264 2.716032 -9.471367      3.194803 0.15 
1 1 1 -2  15 20 o 65.85851 1.268340  606.3819       23.33773 59.11631      -16.2  573.9875       30.19563 654.4405       36.77855 64.03355 1.689294 68.35633 1.927698 -4.322784      2.563149 0.13 
1 1 1 -2  15 21 o 16.21681 1.983646  37.36834       8.800646 27.76165      18.5   35.60648       15.90710 38.14551       10.56483 15.59326 3.706114 16.32709 2.386519 -0.7338295     4.408032 0.01 
1 1 1 -2  15 22 o 114.4241 1.482904  1831.874       47.40687 37.48278      -140.7 1774.482       60.17686 1925.759       76.96656 112.5588 1.913547 117.1810 2.350900 -4.622139      3.031236 0.16 
1 1 1 -2  15 23 o 66.38764 1.527776  617.0112       28.33725 20.62868      117.4  598.4235       43.27041 630.9695       37.49671 65.23740 2.377994 67.05273 2.003795 -1.815338      3.109671 0.05 
1 1 1 -2  15 24 o 65.85359 2.040066  609.6389       37.48956 25.48751      178.1  609.6389       37.48956 0.000000       0.000000 65.85359 2.040066 ?        ?        ?              ?        0.08 
1 1 1 -2  15 25 o 25.89310 2.584025  95.64831       18.44418 44.59555      -34.9  108.4901       20.28400 34.33677       44.32127 27.57471 2.666100 17.28004 6.598362 10.29468       7.116633 0.06 
1 1 1 -2  15 26 o 66.43868 1.461484  619.5915       27.12850 7.151744      -82.6  587.9969       38.47195 650.8388       38.25992 64.51284 2.137407 67.91702 2.018538 -3.404175      2.939898 0.03 
1 1 1 -2  15 27 o 10.84313 2.729013  17.43369       8.259982 32.04624      80.4   20.03273       15.05661 16.31474       9.879320 11.89095 3.913798 10.56322 3.126955 1.327738       5.009557 0.02 
1 1 1 -2  15 28 o 24.96079 1.852902  88.71667       12.82960 18.11371      88.0   68.31068       21.58234 99.86810       15.95457 21.23859 3.775508 26.39767 2.182752 -5.159084      4.361062 0.03 
1 1 1 -2  15 29 f 19.92989 1.906063  57.04343       10.48420 19.67908      32.6   49.21407       15.36073 63.87169       14.34510 18.07265 3.156972 20.90181 2.506381 -2.829163      4.030933 0.03 
1 1 1 -2  15 30 o 47.50438 2.254703  326.8042       29.83956 27.54684      -83.2  326.8042       29.83956 0.000000       0.000000 47.50438 2.254703 ?        ?        ?              ?        0.10 
1 1 1 -2  15 31 o 10.69385 4.284573  13.15705       19.45010 13.90398      174.0  13.15705       19.45010 0.000000       0.000000 10.69385 4.284573 ?        ?        ?              ?        0.01 
1 1 1 -2  15 32 o 8.980001 3.393287  10.47118       11.64667 8.823623      100.3  6.583169       18.55000 13.00114       14.96364 9.517787 4.031858 9.934295 3.823688 -0.4165077     5.556660 0.01 
1 1 1 -2  15 33 o 21.86612 2.664504  73.05827       15.94220 26.23674      -49.5  33.07034       20.91224 128.5432       24.63337 13.63160 4.615141 28.63945 3.129438 -15.00784      5.576101 0.05 
1 1 1 -2  16 1  o 233.4901 2.587627  7618.171       168.8033 69.93430      -45.4  8135.407       358.1530 7470.460       191.3947 241.1675 5.315437 231.2044 2.962941 9.963120       6.085465 0.27 
1 1 1 -2  16 2  o 125.3404 1.624811  2194.906       56.89901 117.6007      5.2    2430.404       85.45800 2007.375       76.25996 131.8847 2.319250 119.8592 2.277269 12.02548       3.250365 0.25 
1 1 1 -2  16 3  o 275.4158 2.671402  10600.06       205.5602 113.3240      162.3  10670.31       326.1086 10553.74       264.7890 276.2556 4.225133 274.7819 3.449061 1.473633       5.454152 0.49 
1 1 1 -2  16 4  o 304.7591 2.930179  12980.28       249.4949 159.4780      121.1  12897.60       390.6625 13037.23       324.2295 303.6893 4.604277 305.3814 3.800136 -1.692078      5.969958 0.66 
1 1 1 -2  16 5  o 219.1897 2.823780  6714.471       172.9266 84.49959      -64.9  6702.379       210.7279 6739.402       302.5937 218.9688 3.444523 219.4973 4.934236 -0.5285034     6.017593 0.32 
1 1 1 -2  16 6  o 151.1262 1.838336  3191.178       77.62034 104.3727      90.4   3971.370       130.0551 2759.512       96.73878 168.5689 2.761463 140.5220 2.464027 28.04694       3.700960 0.29 
1 1 1 -2  16 7  o 318.4583 3.411576  14179.19       303.5418 59.90362      -70.6  14210.23       607.6256 14168.86       350.3957 318.4042 6.830405 318.2977 3.940166 0.1065063      7.885387 0.36 
1 1 1 -2  16 8  o 187.4787 3.078900  4914.076       161.2717 101.1975      10.1   5194.438       237.7141 4674.995       219.5166 192.6689 4.416037 182.7898 4.298377 9.879013       6.162583 0.39 
1 1 1 -2  16 9  o 194.0190 3.167768  5264.130       171.7151 62.38106      12.1   5263.188       241.2104 5265.098       244.5067 193.9021 4.452488 193.9317 4.512644 -0.2969360E-01 6.339448 0.29 
1 1 1 -2  16 10 o 222.8826 3.554657  6950.945       221.3526 61.77342      149.3  7306.589       325.7413 6645.826       301.7170 228.3148 5.106553 217.7675 4.959022 10.54738       7.118200 0.34 
1 1 1 -2  16 11 o 142.2894 2.555405  2831.318       101.5882 81.28857      -121.8 2937.149       145.5908 2730.900       141.8182 144.8486 3.597566 139.6199 3.638682 5.228699       5.116882 0.30 
1 1 1 -2  16 12 o 208.6803 3.375587  6097.544       196.8075 40.29799      115.1  6256.243       282.9352 5948.778       273.9384 211.1284 4.796556 205.8819 4.762380 5.246490       6.759232 0.27 
1 1 1 -2  16 13 f 75.20963 2.965032  793.1067       62.18159 39.76479      -18.8  0.000000       0.000000 793.1067       62.18159 ?        ?        75.20963 2.965032 ?              ?        0.10 
1 1 1 -2  16 14 o 143.6980 2.597824  2889.868       104.2968 102.4398      151.2  2805.379       141.4205 2990.622       154.4331 141.4203 3.582115 145.9822 3.789630 -4.561951      5.214676 0.46 
1 1 1 -2  16 15 o 108.5089 2.256283  1647.315       68.40212 47.43885      -145.5 1677.880       94.39653 1613.522       99.25681 109.3942 3.091625 107.2442 3.316638 2.150002       4.534119 0.18 
1 1 1 -2  16 16 o 97.07236 1.646133  1317.533       44.64483 36.15863      109.2  1238.823       49.95014 1630.137       99.54477 94.11414 1.899639 107.7788 3.309704 -13.66469      3.816119 0.13 
1 1 1 -2  16 17 o 73.22427 1.143255  749.3750       23.38886 52.40882      -105.4 717.3969       28.69035 812.7340       40.38438 71.63506 1.433506 76.22500 1.896292 -4.589943      2.377154 0.13 
1 1 1 -2  16 18 o 121.1585 1.577992  2052.754       53.41576 26.64048      17.2   1965.276       60.14228 2379.511       116.2372 118.5290 1.816120 130.2376 3.194463 -11.70863      3.674627 0.11 
1 1 1 -2  16 19 f 105.4801 2.127668  1557.612       62.70256 36.06093      -30.1  1557.612       62.70256 0.000000       0.000000 105.4801 2.127668 ?        ?        ?              ?        0.13 
1 1 1 -2  16 20 o 42.27465 1.237119  250.0851       14.59604 37.00419      153.6  225.1558       19.04206 285.5972       22.72729 40.07782 1.704480 45.13786 1.805815 -5.060040      2.483188 0.05 
1 1 1 -2  16 21 o 50.63623 1.382810  358.9002       19.54465 53.19758      132.5  341.0862       27.59121 376.8416       27.68968 49.30704 2.007057 51.84064 1.915066 -2.533604      2.774123 0.10 
1 1 1 -2  16 22 o 66.40277 1.284904  616.8171       23.83789 33.66647      -118.6 609.8139       31.47503 626.2375       36.50526 65.96758 1.709192 66.81834 1.957571 -0.8507690     2.598734 0.09 
1 1 1 -2  16 23 o 55.42938 1.288209  430.0123       19.94974 38.54399      39.5   430.6426       27.01215 429.2558       29.59014 55.39889 1.747393 55.28429 1.918639 0.1146049      2.595103 0.09 
1 1 1 -2  16 24 o 43.27591 2.310175  264.5444       27.83078 27.02811      -137.3 249.1487       32.05643 311.6663       56.08237 41.89577 2.753905 46.35241 4.382592 -4.456642      5.176013 0.06 
1 1 1 -2  16 25 o 28.39216 1.529510  113.4690       12.08802 22.60510      -18.7  115.0698       18.62365 112.3037       15.89003 28.44449 2.364820 28.16392 2.033077 0.2805691      3.118618 0.04 
1 1 1 -2  16 26 o 100.6199 1.436749  1422.018       40.39019 35.82057      91.4   1423.283       52.50657 1420.184       63.21249 100.4760 1.870425 100.1570 2.258972 0.3190536      2.932822 0.21 
1 1 1 -2  16 27 o 11.12348 2.667911  18.40824       8.184436 16.84774      8.6    29.10413       17.37525 15.35834       9.278229 13.88683 4.155774 10.23157 3.030730 3.655256       5.143518 0.01 
1 1 1 -2  16 28 o 23.44135 1.768906  78.33867       11.49957 23.28040      -112.6 60.60983       16.27801 96.00163       16.24773 20.21832 2.970153 25.80218 2.277201 -5.583853      3.742653 0.04 
1 1 1 -2  16 29 o 11.40090 2.667247  19.64753       8.344100 19.11745      -169.8 12.98698       12.97724 24.34192       10.89474 9.931415 3.613160 12.59797 3.113444 -2.666556      4.769535 0.02 
1 1 1 -2  16 30 o 38.53532 1.982177  214.2165       21.26916 19.40939      69.0   214.2165       21.26916 0.000000       0.000000 38.53532 1.982177 ?        ?        ?              ?        0.06 
1 1 1 -2  16 31 o 10.10615 3.302690  15.58564       10.72983 4.678244      -168.0 8.449147       18.32435 19.30924       13.23631 9.796804 4.068780 11.11858 3.670058 -1.321773      5.479443 0.00 
1 1 1 -2  16 32 o 30.28058 2.101459  134.7864       17.66824 12.30751      57.6   44.91873       21.63125 314.9128       30.62448 15.86088 4.608551 46.01947 2.390050 -30.15858      5.191443 0.03 
1 1 1 -2  16 33 o 12.90188 4.479848  29.31420       19.73674 15.49598      -53.0  0.000000       0.000000 29.31420       19.73674 ?        ?        12.90188 4.479848 ?              ?        0.02 
1 1 1 -2  17 1  o 186.8735 2.160351  4879.787       112.7932 31.54401      88.7   5373.753       172.5599 4511.301       149.0396 196.0722 3.150018 179.6564 2.969260 16.41574       4.328870 0.11 
1 1 1 -2  17 2  o 205.2699 2.082663  5887.756       119.4414 54.17546      -96.4  6562.388       207.2012 5552.012       146.1716 216.6608 3.422954 199.3153 2.624892 17.34554       4.313545 0.21 
1 1 1 -2  17 3  o 192.1652 2.556474  5160.823       137.2546 63.56311      -14.9  0.000000       0.000000 5160.823       137.2546 ?        ?        192.1652 2.556474 ?              ?        0.24 
1 1 1 -2  17 4  f 56.29085 1.274774  442.6977       20.04849 201.4267      78.1   513.2861       26.89513 354.4216       30.07658 60.58993 1.590149 50.31577 2.144423 10.27415       2.669668 0.23 
1 1 1 -2  17 5  o 291.3069 2.825356  11862.04       229.9507 10.00010      78.5   13357.71       406.3252 11157.30       278.9125 308.9521 4.707298 282.4701 3.534147 26.48206       5.886328 0.06 
1 1 1 -2  17 6  o 103.6441 1.692629  1501.007       49.01364 78.80257      160.5  0.000000       0.000000 1501.007       49.01364 ?        ?        103.6441 1.692629 ?              ?        0.19 
1 1 1 -2  17 7  o 330.4982 4.069479  15285.21       375.7671 70.33158      160.2  15455.36       659.1063 15203.26       457.3802 331.7439 7.111181 329.4713 4.968770 2.272552       8.675112 0.49 
1 1 1 -2  17 8  o 57.07267 1.294891  455.1209       20.64773 96.34467      -142.1 487.7425       39.47111 442.8313       24.22688 59.01926 2.398726 56.27329 1.542390 2.745968       2.851816 0.14 
1 1 1 -2  17 9  o 161.8858 2.769161  3665.151       125.2472 21.08999      -122.5 3630.378       173.5495 3702.947       180.9336 161.0301 3.857497 162.6198 3.982310 -1.589722      5.544283 0.09 
1 1 1 -2  17 10 o 120.2039 2.314852  2020.402       77.74144 47.61085      146.3  2121.699       111.0624 1923.088       108.8568 123.0817 3.232501 117.1659 3.328770 5.915802       4.640019 0.16 
1 1 1 -2  17 11 o 86.23219 2.020918  1039.705       48.68877 61.51725      -81.7  1095.033       67.65366 980.2593       70.12550 88.42124 2.741883 83.63152 3.006091 4.789719       4.068723 0.18 
1 1 1 -2  17 12 f 82.52254 2.004191  952.2986       46.20857 12.27272      -7.2   979.4954       63.56618 921.8218       67.29030 83.61203 2.724751 81.08692 2.975280 2.525108       4.034422 0.04 
1 1 1 -2  17 13 o 76.52386 2.000714  819.5126       42.73858 109.2100      152.3  869.4955       58.79386 763.5060       62.23587 78.77000 2.675415 73.77332 3.025892 4.996681       4.039042 0.29 
1 1 1 -2  17 14 o 125.7503 3.510420  2219.095       123.2122 39.92947      -165.3 0.000000       0.000000 2219.095       123.2122 ?        ?        125.7503 3.510420 ?              ?        0.18 
1 1 1 -2  17 15 o 162.9179 2.839031  3717.865       129.2259 4.069342      53.5   3620.829       175.4913 3832.808       190.9979 160.5829 3.911518 165.1141 4.143590 -4.531204      5.698185 0.03 
1 1 1 -2  17 16 o 86.23355 2.108707  1040.515       50.80463 28.89737      -107.2 1052.829       67.98900 1024.947       76.45020 86.64160 2.812400 85.43411 3.208551 1.207489       4.266661 0.09 
1 1 1 -2  17 17 o 26.02696 2.758741  95.98214       19.75556 35.45912      58.7   97.52940       23.05340 91.70476       38.33030 26.17207 3.220560 24.97488 5.628443 1.197189       6.484703 0.03 
1 1 1 -2  17 18 o 110.7584 2.347830  1718.137       72.65310 53.46810      26.9   1630.519       94.07085 1847.654       114.3729 107.7448 3.128298 114.6072 3.576288 -6.862419      4.751430 0.21 
1 1 1 -2  17 19 o 81.14259 1.284339  920.6060       29.11652 31.28775      -121.9 880.0726       33.33868 1050.919       59.77727 79.32276 1.504318 86.55384 2.474485 -7.231079      2.895868 0.09 
1 1 1 -2  17 20 o 27.82900 1.271644  108.5246       9.861085 36.57890      122.3  93.93386       12.53955 132.1717       15.96369 25.84725 1.746687 30.66838 1.871998 -4.821138      2.560330 0.04 
1 1 1 -2  17 21 o 41.10691 1.206705  236.5300       13.84384 70.02441      -92.7  236.5068       18.10836 236.5626       21.47583 41.07529 1.580881 41.05111 1.877437 0.2417755E-01  2.454375 0.12 
1 1 1 -2  17 22 o 44.73585 1.813975  280.9795       22.62540 38.52571      109.8  297.9647       24.90964 200.9025       54.08612 46.05398 1.940276 37.02089 5.387033 9.033096       5.725801 0.07 
1 1 1 -2  17 23 o 63.61827 1.464466  567.1179       26.02987 45.17027      -6.1   567.4835       28.27472 565.0861       66.65891 63.60137 1.592439 62.84311 3.814519 0.7582588      4.133572 0.15 
1 1 1 -2  17 24 o 50.98196 1.730024  365.5391       24.60651 19.85636      -23.3  365.5391       24.60651 0.000000       0.000000 50.98196 1.730024 ?        ?        ?              ?        0.06 
1 1 1 -2  17 25 o 33.43767 1.571131  157.4558       14.63669 55.74684      176.5  158.5895       25.74671 156.9145       17.79123 33.27216 2.795509 33.31422 1.919589 -0.4206085E-01 3.391120 0.12 
1 1 1 -2  17 26 o 41.71329 1.585511  245.3529       18.44435 27.28505      19.8   207.9685       31.12746 265.5810       22.89690 37.95492 2.958743 43.31549 1.896604 -5.360569      3.514437 0.08 
1 1 1 -2  17 27 o 31.64084 1.430016  141.3523       12.60886 21.00866      -89.9  119.2914       17.60138 164.6066       18.07115 28.84775 2.200460 34.01267 1.909332 -5.164917      2.913344 0.05 
1 1 1 -2  17 28 o 42.28111 1.835501  254.8389       21.63097 10.23251      -25.4  254.8389       21.63097 0.000000       0.000000 42.28111 1.835501 ?        ?        ?              ?        0.03 
1 1 1 -2  17 29 o 27.92442 1.613923  111.2658       12.53786 9.799229      18.1   80.40848       16.30353 155.9286       19.61445 23.35138 2.539824 32.81830 2.151046 -9.466923      3.328319 0.02 
1 1 1 -2  17 30 o 13.78431 2.812969  29.23310       10.46614 16.38204      -170.4 8.981265       18.52344 38.73051       12.68505 9.943445 4.106659 15.84175 2.975238 -5.898308      5.071163 0.02 
1 1 1 -2  17 31 o 11.68062 4.200113  21.56742       17.47104 14.93111      27.9   21.56742       17.47104 0.000000       0.000000 11.68062 4.200113 ?        ?        ?              ?        0.01 
1 1 1 -2  17 32 o 26.65935 3.252657  112.7117       23.72593 9.344568      56.8   0.000000       0.000000 112.7117       23.72593 ?        ?        26.65935 3.252657 ?              ?        0.02 
1 1 1 -2  18 1  o 165.2529 1.760996  3815.956       81.30516 36.53766      147.9  4384.524       142.8649 3543.594       98.87956 177.0939 2.887427 159.2328 2.222610 17.86108       3.643794 0.14 
1 1 1 -2  18 2  o 81.13248 1.200489  919.6653       27.21221 99.01765      118.0  1070.448       44.31361 828.3835       34.47892 87.52351 1.812181 76.99675 1.602767 10.52676       2.419269 0.19 
1 1 1 -2  18 3  o 156.0757 1.880754  3404.115       82.01217 32.91487      16.5   3279.173       111.0817 3553.829       121.5955 153.1603 2.595886 159.4399 2.729666 -6.279602      3.766922 0.12 
1 1 1 -2  18 4  o 290.0526 3.142657  11764.96       254.6739 29.29678      -46.6  12919.26       555.0121 11457.09       286.6311 303.4173 6.547135 286.1871 3.584779 17.23016       7.464290 0.21 
1 1 1 -2  18 5  o 105.8237 1.229767  1564.673       36.35941 129.3398      -123.3 1831.916       66.92220 1452.749       43.30908 114.4857 2.092224 101.9638 1.520274 12.52184       2.586240 0.34 
1 1 1 -2  18 6  o 102.9675 1.296656  1481.415       37.30231 12.71180      122.2  1608.436       60.87316 1405.036       47.20331 107.2739 2.031051 100.2704 1.684958 7.003540       2.638987 0.04 
1 1 1 -2  18 7  o 206.9702 2.334123  5988.977       134.9716 21.39395      -19.1  6214.229       279.6525 5920.572       154.1091 210.5549 4.753818 205.7579 2.680779 4.796967       5.457597 0.12 
1 1 1 -2  18 8  o 58.87993 1.196760  484.4232       19.68725 57.21839      161.7  525.3640       41.18918 472.3005       22.41325 61.24660 2.411794 58.13610 1.379902 3.110497       2.778647 0.10 
1 1 1 -2  18 9  o 123.3962 3.230287  2133.157       111.2705 55.51993      -42.3  2133.157       111.2705 0.000000       0.000000 123.3962 3.230287 ?        ?        ?              ?        0.23 
1 1 1 -2  18 10 o 140.2742 2.525665  2753.015       98.98387 16.65461      20.6   2813.018       139.8061 2692.705       140.1633 141.6901 3.531635 138.5691 3.623514 3.121017       5.059871 0.09 
1 1 1 -2  18 11 o 109.8149 2.208941  1686.853       67.77293 38.91607      -142.5 1672.915       92.64754 1702.897       99.39904 109.2541 3.038136 110.2060 3.231732 -0.9519424     4.435580 0.16 
1 1 1 -2  18 12 o 116.9618 2.300713  1913.976       75.18255 94.08591      -4.5   1853.574       101.3087 1988.019       112.1668 114.9806 3.156622 119.0499 3.375695 -4.069336      4.621643 0.39 
1 1 1 -2  18 13 o 124.8515 2.394774  2181.542       83.53515 48.56015      178.5  2196.178       115.7305 2165.623       120.6992 125.1217 3.313499 124.2206 3.481194 0.9010849      4.806037 0.22 
1 1 1 -2  18 14 o 199.3054 3.282692  5569.737       182.7932 39.41320      -10.2  5507.632       253.0601 5637.494       264.3249 197.8442 4.578144 200.1153 4.727669 -2.271042      6.581053 0.30 
1 1 1 -2  18 15 o 114.8504 2.332198  1846.459       74.83570 14.91333      -36.2  1840.206       101.9505 1853.765       110.1973 114.5094 3.189778 114.8884 3.436944 -0.3789673     4.689058 0.06 
1 1 1 -2  18 16 o 134.6990 3.734298  2551.386       140.3992 44.41874      45.4   0.000000       0.000000 2551.386       140.3992 ?        ?        134.6990 3.734298 ?              ?        0.21 
1 1 1 -2  18 17 o 65.71644 2.680435  606.3361       49.11089 4.054615      78.5   606.3361       49.11089 0.000000       0.000000 65.71644 2.680435 ?        ?        ?              ?        0.01 
1 1 1 -2  18 18 o 35.31537 2.525657  175.7171       24.75554 77.48615      173.7  195.3643       29.38211 127.6457       45.95958 37.20652 2.848179 29.47104 5.788369 7.735483       6.451150 0.10 
1 1 1 -2  18 19 o 93.65195 1.441101  1226.849       37.70700 14.97636      -137.4 1201.141       40.91136 1371.943       97.19268 92.65308 1.580423 98.64632 3.532185 -5.993248      3.869634 0.05 
1 1 1 -2  18 20 o 136.3807 1.699080  2604.049       64.74073 34.37242      -26.3  2558.391       74.17944 2749.997       132.6240 135.1294 1.964821 139.6875 3.398239 -4.558060      3.925372 0.19 
1 1 1 -2  18 21 o 3.673559 1.582411  -0.3104130     2.944562 36.80346      29.9   2.326207       6.875036 -0.9027247     3.258565 6.267731 2.534610 3.708394 1.629850 2.559338       3.013413 0.00 
1 1 1 -2  18 22 o 20.15308 1.415208  57.16316       7.917768 6.011669      93.5   47.28128       10.84855 68.42691       11.58226 18.21434 2.174719 21.99913 1.903115 -3.784782      2.889853 0.01 
1 1 1 -2  18 23 o 40.76343 1.784560  233.8565       20.27491 16.57939      -77.6  242.2375       22.04900 187.9737       51.59023 41.46701 1.908276 35.46012 5.375690 6.006882       5.704346 0.04 
1 1 1 -2  18 24 o 51.67768 1.197913  374.2602       17.29574 37.41174      152.9  354.3405       21.93012 407.0393       28.13186 50.20306 1.565421 53.73687 1.876646 -3.533817      2.443837 0.12 
1 1 1 -2  18 25 o 41.61472 1.555233  243.9321       18.05047 9.967755      38.9   232.2220       31.86337 249.4660       21.90419 40.21061 2.854786 42.00785 1.871014 -1.797245      3.413282 0.03 
1 1 1 -2  18 26 o 69.19814 2.019495  679.8939       39.00167 23.57187      -40.8  679.8939       39.00167 0.000000       0.000000 69.19814 2.019495 ?        ?        ?              ?        0.11 
1 1 1 -2  18 27 f 30.49686 1.396988  131.4955       11.87145 14.85865      -82.7  98.48899       16.28499 168.9273       17.34237 26.12399 2.253192 34.44057 1.808640 -8.316586      2.889300 0.04 
1 1 1 -2  18 28 f 10.81800 2.373943  17.54857       6.977674 19.25440      171.5  11.30530       11.95140 20.77722       8.594563 9.400172 3.459768 11.71142 2.684208 -2.311249      4.378923 0.02 
1 1 1 -2  18 29 o 19.20282 1.986110  53.65342       10.50202 19.07761      38.6   22.04645       18.29456 69.18831       12.82580 12.05585 4.302313 21.76554 2.136640 -9.709696      4.803658 0.03 
1 1 1 -2  18 30 o 5.004295 2.362181  -8.695400      8.635405 8.959460      -118.6 -10.81604      14.16200 -7.440269      10.89521 6.598223 3.086151 5.952002 2.757746 0.6462207      4.138779 0.00 
1 1 1 -2  18 31 o 8.957076 3.737090  6.890270       15.56092 10.84282      123.0  0.000000       0.000000 6.890270       15.56092 ?        ?        8.957076 3.737090 ?              ?        0.01 
1 1 1 -2  18 32 o 14.25354 4.260289  36.34197       18.26873 24.43254      -25.5  0.000000       0.000000 36.34197       18.26873 ?        ?        14.25354 4.260289 ?              ?        0.03 
1 1 1 -2  19 1  o 150.8598 1.840239  3180.740       77.56370 63.10478      152.2  3633.672       120.7845 2862.885       101.1834 161.2018 2.681825 143.0943 2.530907 18.10753       3.687503 0.26 
1 1 1 -2  19 2  o 74.46828 1.289769  774.8623       26.83453 66.35970      -13.5  755.1279       35.83082 800.0693       40.49537 73.50679 1.744691 75.63493 1.917885 -2.128136      2.592726 0.14 
1 1 1 -2  19 3  o 150.1323 1.652262  3149.940       69.30491 66.77061      -145.7 3606.279       119.9013 2920.980       84.92986 160.5879 2.672393 144.5552 2.102887 16.03273       3.400562 0.28 
1 1 1 -2  19 4  o 117.8199 1.419130  1939.792       46.71450 118.7412      -59.9  1977.332       72.43581 1913.062       61.12387 118.9290 2.179991 116.9918 1.870014 1.937271       2.872161 0.37 
1 1 1 -2  19 5  o 127.8462 1.647567  2284.328       58.84933 103.4326      -2.2   2028.123       104.8101 2402.290       71.11817 120.3509 3.119673 131.0937 1.941726 -10.74281      3.674596 0.37 
1 1 1 -2  19 6  o 215.4891 2.180102  6492.684       131.2542 25.84180      48.0   6319.264       283.1938 6540.128       148.1243 212.2278 4.776070 216.2492 2.451664 -4.021393      5.368566 0.17 
1 1 1 -2  19 7  o 66.33131 1.242534  614.8408       23.02701 41.78075      67.1   649.6868       46.53105 603.5392       26.49937 68.10852 2.449279 65.71504 1.443311 2.393478       2.842906 0.10 
1 1 1 -2  19 8  o 180.8222 2.096276  4572.437       105.9037 31.96787      -170.6 4780.029       220.5301 4510.213       120.7366 184.5705 4.276562 179.5572 2.406718 5.013290       4.907268 0.21 
1 1 1 -2  19 9  o 85.85509 1.991086  1030.805       47.76028 82.96789      -13.6  1008.905       63.98080 1058.367       71.77575 84.85734 2.702112 86.88911 2.960987 -2.031776      4.008598 0.27 
1 1 1 -2  19 10 o 65.36029 2.489056  598.6972       45.36961 14.89462      49.7   598.6972       45.36961 0.000000       0.000000 65.36029 2.489056 ?        ?        ?              ?        0.04 
1 1 1 -2  19 11 o 58.04771 1.948446  471.7860       31.55501 19.79539      -120.8 500.1557       40.97700 430.4509       49.46208 59.72996 2.460754 55.32986 3.213475 4.400093       4.047435 0.05 
1 1 1 -2  19 12 o 119.5950 2.327615  2001.690       77.77413 21.91558      152.3  2035.761       108.0812 1965.102       112.0020 120.4670 3.214100 118.3284 3.391364 2.138641       4.672450 0.10 
1 1 1 -2  19 13 o 95.93595 2.142603  1287.843       57.42936 50.92330      -36.3  1345.780       79.64256 1225.085       82.88947 97.95855 2.913230 93.42283 3.180308 4.535721       4.312919 0.20 
1 1 1 -2  19 14 o 121.3341 3.510874  2068.227       118.8918 9.954484      -5.4   0.000000       0.000000 2068.227       118.8918 ?        ?        121.3341 3.510874 ?              ?        0.05 
1 1 1 -2  19 15 o 105.4322 2.257873  1556.268       66.50949 53.10699      166.1  1621.734       92.12406 1484.998       96.12042 107.4832 3.070912 102.8000 3.351139 4.683159       4.545397 0.20 
1 1 1 -2  19 16 o 82.95016 2.123479  963.9247       49.17210 13.17734      95.7   978.1586       64.89743 944.7385       75.34621 83.47608 2.786530 81.95632 3.297278 1.519760       4.317036 0.04 
1 1 1 -2  19 17 o 19.10221 6.305592  49.93918       39.07251 24.23108      -35.4  0.000000       0.000000 49.93918       39.07251 ?        ?        19.10221 6.305592 ?              ?        0.02 
1 1 1 -2  19 18 o 26.40161 2.984884  99.15943       21.63186 63.97672      -81.1  80.76205       24.73814 158.9269       44.58837 23.62987 3.881768 33.11714 4.972444 -9.487272      6.308195 0.06 
1 1 1 -2  19 19 o 61.38317 2.228493  529.0215       38.15487 6.109105      -70.4  555.3466       48.13013 484.4960       62.59467 62.81243 2.749248 58.44131 3.855130 4.371117       4.735017 0.02 
1 1 1 -2  19 20 o 112.1692 2.434267  1767.429       76.28737 44.22076      -72.8  1790.935       101.3487 1736.699       115.8786 112.6328 3.223958 110.7077 3.751825 1.925148       4.946726 0.21 
1 1 1 -2  19 21 o 22.25797 1.329657  69.60500       8.230987 8.163874      134.9  70.05648       8.359236 55.22910       47.16994 22.32871 1.346214 20.02571 6.927074 2.302999       7.056674 0.01 
1 1 1 -2  19 22 o 13.84015 1.287005  27.06220       4.919563 7.254424      57.3   32.36401       6.893903 21.56074       7.022506 15.09631 1.661958 12.20287 2.137635 2.893438       2.707691 0.01 
1 1 1 -2  19 23 o 28.37757 1.203391  113.0408       9.519320 38.45863      -117.6 92.53627       11.63956 154.4581       16.54259 25.61370 1.635035 33.09108 1.796026 -7.477373      2.428796 0.07 
1 1 1 -2  19 24 o 7.482868 2.155766  8.096166       4.751833 11.86600      55.3   4.200778       12.18381 8.794989       5.160494 8.256534 3.361174 7.795053 2.246813 0.4614801      4.042977 0.01 
1 1 1 -2  19 25 f 34.38448 1.223411  166.2468       11.73419 9.648418      57.3   148.4935       15.11004 193.2212       18.62523 32.40005 1.674888 36.93322 1.810503 -4.533169      2.466408 0.02 
1 1 1 -2  19 26 o 29.77959 1.305181  125.1084       10.83289 19.24570      -97.0  98.65965       14.25594 161.2493       16.66453 26.27177 1.956249 33.68148 1.777177 -7.409710      2.642966 0.05 
1 1 1 -2  19 27 o 15.07381 1.864015  32.85695       7.683151 10.43514      125.0  22.47558       13.28877 38.06976       9.416582 12.09625 3.637687 16.16109 2.137896 -4.064840      4.219403 0.01 
1 1 1 -2  19 28 o 24.15578 1.495626  83.18155       10.04429 13.73026      148.3  51.29722       13.81289 118.9596       14.63203 18.47423 2.760682 28.76815 1.829948 -10.29392      3.312110 0.03 
1 1 1 -2  19 29 o 8.197135 2.743208  9.700998       7.389166 10.91038      -30.8  14.62462       13.89585 7.759922       8.724967 10.17005 3.732718 7.892031 2.946493 2.278017       4.755523 0.01 
1 1 1 -2  19 30 o 11.12667 3.695019  19.86109       13.41115 11.87940      -25.4  0.000000       0.000000 19.86109       13.41115 ?        ?        11.12667 3.695019 ?              ?        0.01 
1 1 1 -2  19 31 o 20.26640 3.272626  65.98083       17.89921 6.835660      -98.6  0.000000       0.000000 65.98083       17.89921 ?        ?        20.26640 3.272626 ?              ?        0.01 
1 1 1 -2  19 32 o 26.54324 2.939053  110.8020       21.43102 7.581572      -75.6  0.000000       0.000000 110.8020       21.43102 ?        ?        26.54324 2.939053 ?              ?        0.02 
1 1 1 -2  20 1  o 173.1609 1.823335  4191.511       88.21187 48.16320      -43.7  4641.422       150.7665 3957.323       108.7734 182.1176 2.963071 168.2196 2.314384 13.89804       3.759809 0.29 
1 1 1 -2  20 2  o 192.5638 1.977023  5184.157       106.3646 76.70885      -106.5 5399.083       172.7886 5053.022       134.9673 196.3940 3.149023 190.0630 2.541675 6.331024       4.046784 0.47 
1 1 1 -2  20 3  o 72.89962 1.308004  742.6606       26.64067 105.5838      10.0   846.1280       37.41472 636.2563       37.94201 77.80186 1.721241 67.42847 2.016296 10.37339       2.651060 0.27 
1 1 1 -2  20 4  o 50.05034 1.235523  350.0620       17.27702 44.03883      17.7   542.7424       37.11042 296.7433       19.52166 62.26263 2.136493 46.05224 1.519323 16.21039       2.621630 0.08 
1 1 1 -2  20 5  o 183.0560 1.740146  4684.544       88.99805 50.95457      70.1   4939.469       159.2814 4568.832       107.3121 187.8302 3.035211 180.7485 2.125022 7.081711       3.705162 0.34 
1 1 1 -2  20 6  o 55.02449 1.144924  423.0984       17.60125 100.2349      66.4   468.2474       25.12654 379.5973       24.66375 57.85669 1.555832 52.08087 1.697268 5.775826       2.302462 0.21 
1 1 1 -2  20 7  o 169.2908 2.304020  4009.502       108.9759 36.18835      -159.5 0.000000       0.000000 4009.502       108.9759 ?        ?        169.2908 2.304020 ?              ?        0.24 
1 1 1 -2  20 8  o 81.27918 1.313058  923.3347       29.81769 8.468813      103.1  886.3010       58.34329 936.4275       34.69040 79.52882 2.629378 81.84649 1.517045 -2.317665      3.035631 0.03 
1 1 1 -2  20 9  o 86.97829 2.005182  1058.136       48.72766 81.96633      -149.8 1079.947       66.57325 1032.968       71.51440 87.78284 2.717708 85.82128 2.987104 1.961555       4.038406 0.28 
1 1 1 -2  20 10 o 118.2558 2.302484  1957.001       76.07290 47.90602      110.4  2165.623       112.2284 1779.668       103.4710 124.2512 3.235646 112.6198 3.291999 11.63145       4.615914 0.22 
1 1 1 -2  20 11 f 18.83715 2.878811  50.84906       14.67072 30.94926      8.0    55.76382       16.76899 34.81420       30.28923 19.70172 3.152688 16.32911 5.554004 3.372614       6.386423 0.02 
1 1 1 -2  20 12 o 113.5155 3.117707  1808.123       98.78473 72.10983      -54.1  1808.123       98.78473 0.000000       0.000000 113.5155 3.117707 ?        ?        ?              ?        0.33 
1 1 1 -2  20 13 o 37.88602 2.148326  201.5347       22.64679 83.66891      94.1   214.6525       27.58857 174.4338       39.65423 39.06531 2.541506 34.97499 4.138151 4.090321       4.856289 0.13 
1 1 1 -2  20 14 o 55.93167 2.037764  438.4133       31.79040 75.97668      -139.4 441.9092       40.41870 432.7426       51.47778 56.10021 2.585690 55.41890 3.340194 0.6813087      4.224061 0.16 
1 1 1 -2  20 15 o 24.20005 2.910899  83.32755       19.28663 28.80283      -2.3   85.23080       22.20336 77.47734       38.92742 24.40948 3.343513 22.92772 6.006265 1.481754       6.874177 0.03 
1 1 1 -2  20 16 o 45.94557 2.243742  296.4425       28.71522 17.18359      -113.1 307.4649       34.33629 270.7983       52.37309 46.74794 2.639661 43.58209 4.359652 3.165844       5.096506 0.03 
1 1 1 -2  20 17 o 93.84969 2.239701  1234.485       58.72644 29.34007      159.0  1262.898       78.13072 1197.585       89.03748 94.76241 2.954649 92.16101 3.464085 2.601395       4.553003 0.11 
1 1 1 -2  20 18 o 89.81835 3.474186  1138.957       87.01803 30.40375      113.1  0.000000       0.000000 1138.957       87.01803 ?        ?        89.81835 3.474186 ?              ?        0.11 
1 1 1 -2  20 19 o 29.26921 2.967941  121.8639       23.93525 42.38334      -31.1  121.1526       27.79851 123.9026       47.06467 29.08318 3.490806 28.79374 6.043342 0.2894344      6.979091 0.05 
1 1 1 -2  20 20 o 56.21677 2.232895  444.8347       35.00098 34.44519      169.0  468.8363       43.04289 397.9857       60.13575 57.62114 2.681026 52.68650 4.117979 4.934635       4.913822 0.09 
1 1 1 -2  20 21 o 80.68677 2.246498  917.5870       50.59367 27.33873      -37.9  957.9155       65.23158 856.7004       80.15174 82.22427 2.843815 77.36629 3.718982 4.857971       4.681678 0.13 
1 1 1 -2  20 22 o 25.30083 2.993091  92.26251       20.74832 14.30691      107.7  93.19434       23.08366 88.34365       47.33882 25.33589 3.342509 23.68251 6.798492 1.653374       7.575742 0.02 
1 1 1 -2  20 23 o 31.46323 1.309832  139.1399       11.48891 15.33851      -81.9  139.1399       11.48891 0.000000       0.000000 31.46323 1.309832 ?        ?        ?              ?        0.03 
1 1 1 -2  20 24 o 35.15992 1.756197  174.8867       17.19709 34.08484      39.2   174.8867       17.19709 0.000000       0.000000 35.15992 1.756197 ?        ?        ?              ?        0.09 
1 1 1 -2  20 25 o 12.78272 1.481887  23.34318       5.194416 20.34854      -139.6 29.27840       7.874027 18.77004       6.911716 14.21208 2.041550 11.27396 2.272884 2.938120       3.055147 0.02 
1 1 1 -2  20 26 o 21.37298 2.300600  66.42499       13.52170 19.58015      -152.6 72.84159       14.51356 24.23435       37.21595 22.37036 2.357556 14.37087 5.865322 7.999492       6.321398 0.04 
1 1 1 -2  20 27 o 36.47326 1.543903  189.2626       15.69719 8.098915      102.8  189.2626       15.69719 0.000000       0.000000 36.47326 1.543903 ?        ?        ?              ?        0.03 
1 1 1 -2  20 28 o 6.720705 2.370679  5.959175       5.540586 7.499609      -146.3 12.65514       10.98301 3.673434       6.416948 9.440239 3.337066 6.291426 2.480232 3.148813       4.157831 0.00 
1 1 1 -2  20 30 o 16.52159 3.233921  43.94266       14.39306 7.867707      170.8  0.000000       0.000000 43.94266       14.39306 ?        ?        16.52159 3.233921 ?              ?        0.01 
1 1 1 -2  20 31 o 35.35308 2.535800  190.6091       24.88048 13.31400      19.4   0.000000       0.000000 190.6091       24.88048 ?        ?        35.35308 2.535800 ?              ?        0.05 
1 1 1 -2  21 1  o 158.4779 1.706573  3511.265       75.56218 49.43383      60.1   3759.195       124.7083 3367.440       94.98321 163.8768 2.723748 155.1583 2.191094 8.718491       3.495669 0.30 
1 1 1 -2  21 2  o 78.72971 1.505547  866.4246       33.11646 49.42186      -90.0  910.0099       39.96721 770.9540       59.15188 80.67587 1.773166 74.15011 2.860628 6.525757       3.365607 0.16 
1 1 1 -2  21 3  o 81.62991 2.552232  933.4711       58.13616 37.38099      -173.0 933.4711       58.13616 0.000000       0.000000 81.62991 2.552232 ?        ?        ?              ?        0.12 
1 1 1 -2  21 4  o 101.1986 1.214136  1431.251       34.32833 25.96153      -161.2 1539.786       58.89247 1375.396       42.24791 104.9265 2.008925 99.19205 1.524465 5.734482       2.521859 0.11 
1 1 1 -2  21 5  o 115.9201 1.293916  1878.086       41.90596 25.19231      -15.3  2028.072       73.48181 1805.795       51.01503 120.4043 2.184374 113.6518 1.606611 6.752449       2.711585 0.12 
1 1 1 -2  21 6  o 98.07546 1.188026  1344.283       32.55346 76.65375      -138.2 1477.167       56.65223 1278.777       39.77595 102.7694 1.973070 95.64419 1.488508 7.125168       2.471571 0.30 
1 1 1 -2  21 7  o 156.6429 1.890179  3431.645       82.72269 37.81815      119.4  3391.663       163.1559 3445.479       95.97305 155.4643 3.756310 156.9276 2.188967 -1.463272      4.347579 0.24 
1 1 1 -2  21 8  o 77.02633 1.497618  829.4535       32.22931 68.50201      81.5   0.000000       0.000000 829.4535       32.22931 ?        ?        77.02633 1.497618 ?              ?        0.22 
1 1 1 -2  21 9  o 55.90033 1.846224  437.5381       28.79475 53.78240      -18.3  451.6488       37.88193 418.2287       44.31428 56.75143 2.394537 54.55510 2.917968 2.196331       3.774697 0.13 
1 1 1 -2  21 10 o 143.5110 2.579359  2884.387       103.4208 55.58720      -123.5 3013.538       148.0975 2761.455       144.4874 146.5091 3.618032 140.1853 3.692281 6.323761       5.169438 0.33 
1 1 1 -2  21 11 o 81.10252 2.011290  920.3749       45.57429 19.22873      -47.4  954.4780       61.76496 879.6170       67.52280 82.49529 2.683369 79.14251 3.059487 3.352776       4.069512 0.06 
1 1 1 -2  21 12 o 33.23853 2.222421  155.3554       20.51995 17.97390      -64.8  157.2654       24.19880 150.4668       38.71415 33.40142 2.613897 32.39568 4.390201 1.005733       5.109434 0.02 
1 1 1 -2  21 13 o 78.99647 2.691788  875.7976       59.32320 51.49827      175.2  875.7976       59.32320 0.000000       0.000000 78.99647 2.691788 ?        ?        ?              ?        0.16 
1 1 1 -2  21 14 o 59.69638 2.076749  499.5614       34.58444 11.83421      -151.2 499.9647       42.96309 498.8189       58.29151 59.66385 2.583473 59.45831 3.524805 0.2055397      4.370193 0.03 
1 1 1 -2  21 15 o 154.8314 3.824328  3378.295       165.4341 30.07435      0.0    3378.295       165.4341 0.000000       0.000000 154.8314 3.824328 ?        ?        ?              ?        0.19 
1 1 1 -2  21 16 o 40.24246 2.313269  227.8014       25.89928 56.97420      44.4   235.2775       30.83127 209.8782       47.73752 40.84705 2.717038 38.23076 4.558991 2.616291       5.307231 0.09 
1 1 1 -2  21 17 o 32.75913 2.614706  151.6608       23.73280 26.93770      -175.2 149.6266       27.49289 157.6092       47.01392 32.46679 3.067249 32.84048 5.304706 -0.3736916     6.127636 0.04 
1 1 1 -2  21 18 o 28.19737 2.885795  113.0897       22.41416 14.06518      -100.6 115.3853       25.73405 105.8749       45.62248 28.40757 3.303952 26.53356 6.256682 1.874006       7.075463 0.02 
1 1 1 -2  21 19 o 28.06275 2.871768  112.2366       22.19878 27.01359      146.6  110.2099       25.42054 118.7464       45.55915 27.70629 3.352012 28.06133 5.993262 -0.3550320     6.866962 0.04 
1 1 1 -2  21 20 o 50.42116 4.090640  366.8572       57.13100 27.48085      -88.9  0.000000       0.000000 366.8572       57.13100 ?        ?        50.42116 4.090640 ?              ?        0.08 
1 1 1 -2  21 21 o 51.10020 2.286907  369.3673       32.56719 53.29205      133.5  396.8398       39.87654 314.3399       56.43621 52.83917 2.710217 46.34357 4.411869 6.495598       5.177824 0.18 
1 1 1 -2  21 22 o 47.30458 2.327908  317.5975       30.67212 24.31258      -83.8  356.7357       37.75109 241.5796       52.61224 50.00322 2.712374 40.21442 4.775834 9.788799       5.492319 0.08 
1 1 1 -2  21 23 o 53.01231 2.292201  399.8705       33.86980 17.09510      110.9  416.3190       41.37860 366.4753       58.95962 53.87578 2.758158 49.62710 4.294533 4.248684       5.103964 0.07 
1 1 1 -2  21 24 o 36.60179 2.563203  193.1112       26.04607 19.83434      -140.7 200.9025       30.32303 171.1873       50.86588 37.15543 2.945129 32.48888 5.817414 4.666542       6.520437 0.06 
1 1 1 -2  21 25 o 34.74936 1.320207  170.5277       12.79408 7.691652      69.1   170.5277       12.79408 0.000000       0.000000 34.74936 1.320207 ?        ?        ?              ?        0.02 
1 1 1 -2  21 26 o 20.89079 1.534829  62.24696       8.895765 5.199893      92.3   62.96522       9.133810 49.00342       39.22055 21.00225 1.567908 16.88519 6.258048 4.117060       6.451472 0.01 
1 1 1 -2  21 27 o 6.173709 2.564021  1.939846       7.276743 0.4799032     -54.5  1.384887       7.452286 13.30502       33.72462 6.117361 2.571506 12.43141 5.355103 -6.314049      5.940519 0.00 
1 1 1 -2  21 28 o 7.835489 2.619814  8.865699       6.739565 15.44314      -7.6   0.000000       0.000000 8.865699       6.739565 ?        ?        7.835489 2.619814 ?              ?        0.01 
1 1 1 -2  21 29 o 9.314848 3.159727  13.22672       9.802664 6.341619      55.3   0.000000       0.000000 13.22672       9.802664 ?        ?        9.314848 3.159727 ?              ?        0.01 
1 1 1 -2  21 30 o 20.59110 2.767255  66.09541       15.51723 22.38768      -128.2 0.000000       0.000000 66.09541       15.51723 ?        ?        20.59110 2.767255 ?              ?        0.05 
1 1 1 -2  22 1  o 117.0503 1.407113  1915.140       46.01636 57.85741      126.0  2002.484       73.15044 1857.941       59.19623 119.6360 2.188489 115.2633 1.838198 4.372681       2.858051 0.28 
1 1 1 -2  22 2  o 106.9250 1.521904  1598.322       45.46503 49.07225      -148.9 1802.585       93.81075 1535.616       51.97724 113.3954 2.963595 104.7924 1.775303 8.602959       3.454648 0.22 
1 1 1 -2  22 3  o 52.72079 1.384005  388.7917       20.36830 9.362523      -28.4  395.8023       23.42286 367.0482       41.25029 53.18391 1.578082 51.10681 2.900844 2.077095       3.302308 0.02 
1 1 1 -2  22 4  o 80.97281 1.129633  916.3192       25.55567 27.32027      95.1   1046.117       43.44948 847.6664       31.59946 86.48927 1.798090 77.86945 1.452452 8.619820       2.311438 0.09 
1 1 1 -2  22 5  o 90.84472 1.160984  1153.414       29.46705 69.45296      -125.3 1204.807       48.88709 1124.087       36.92962 92.81068 1.885321 89.66942 1.474075 3.141266       2.393185 0.26 
1 1 1 -2  22 6  o 29.69848 1.113613  123.4395       9.223792 59.90411      -46.8  128.4526       12.46234 117.3668       13.71649 30.27563 1.477779 28.92024 1.705147 1.355396       2.256404 0.08 
1 1 1 -2  22 7  o 49.56044 1.179974  343.3040       16.33873 40.32809      140.0  394.3572       33.47749 327.3412       18.71958 53.03253 2.264648 48.36985 1.386625 4.662682       2.655439 0.09 
1 1 1 -2  22 8  o 54.01045 1.855540  408.5437       27.95848 56.30275      16.7   420.1384       35.99909 390.9197       44.38277 54.73018 2.359802 52.71832 3.026011 2.011852       3.837369 0.14 
1 1 1 -2  22 9  o 83.08181 1.331246  964.9672       30.90118 29.75695      111.1  1018.454       63.30600 948.2370       35.40569 85.21808 2.662167 82.34824 1.538891 2.869835       3.074951 0.11 
1 1 1 -2  22 10 o 90.67903 3.081602  1154.808       77.95837 40.45463      -0.1   0.000000       0.000000 1154.808       77.95837 ?        ?        90.67903 3.081602 ?              ?        0.15 
1 1 1 -2  22 11 o 37.56171 2.131499  198.1500       22.27693 33.11346      85.3   211.9789       26.89946 167.9599       39.74485 38.81776 2.493476 34.27459 4.240858 4.543171       4.919583 0.05 
1 1 1 -2  22 12 o 95.45483 3.287667  1281.422       87.54831 93.03461      -136.5 0.000000       0.000000 1281.422       87.54831 ?        ?        95.45483 3.287667 ?              ?        0.35 
1 1 1 -2  22 13 o 47.61823 2.115551  318.1871       28.07514 28.84626      -8.9   342.6038       34.53555 270.6073       48.20966 49.37097 2.511965 43.63676 3.998720 5.734211       4.722259 0.06 
1 1 1 -2  22 14 o 7.279934 3.242986  -5.276746      13.33068 75.85879      125.0  -8.721691      14.08443 24.34893       41.30306 7.116153 3.236568 16.26195 6.327169 -9.145796      7.106929 0.02 
1 1 1 -2  22 15 o 47.70407 2.636256  320.4510       34.99950 43.57076      -29.6  320.4510       34.99950 0.000000       0.000000 47.70407 2.636256 ?        ?        ?              ?        0.09 
1 1 1 -2  22 16 o 37.30833 2.424799  196.2029       25.13815 22.58749      -108.4 199.3748       29.54151 187.8783       47.85867 37.54849 2.836967 36.01127 4.882410 1.537224       5.646796 0.04 
1 1 1 -2  22 17 o 40.46289 2.372384  230.7690       26.70197 42.32616      109.9  228.5935       31.42171 236.4233       50.65676 40.19802 2.815589 40.48449 4.557650 -0.2864723     5.357211 0.08 
1 1 1 -2  22 18 f 16.14688 4.082951  38.60069       18.42751 54.76369      -17.8  31.94962       20.52058 66.30548       41.88140 14.88130 4.530085 21.13905 6.478922 -6.257749      7.905574 0.04 
1 1 1 -2  22 19 o 38.30775 2.444093  207.8097       26.02221 38.27864      126.0  211.0241       30.31161 198.8018       50.74229 38.51460 2.836815 36.65436 5.092222 1.860241       5.829086 0.09 
1 1 1 -2  22 20 o 32.54525 2.565561  150.8423       23.13965 3.922201      -58.3  148.8627       26.61155 156.9790       46.85344 32.22017 2.990308 32.21769 5.395818 0.2475739E-02  6.169019 0.01 
1 1 1 -2  22 21 o 12.98597 5.699383  -3.609371      39.71942 13.88611      10.0   0.000000       0.000000 -3.609371      39.71942 ?        ?        12.98597 5.699383 ?              ?        0.01 
1 1 1 -2  22 22 o 38.78490 2.498054  215.0997       26.92525 32.16875      -165.8 207.3956       31.56939 235.6595       51.57213 37.88599 3.007127 39.45605 4.775383 -1.570057      5.643323 0.09 
1 1 1 -2  22 23 o 16.42024 3.952802  41.52651       17.91488 34.72299      -46.5  42.37669       19.95976 38.00343       40.63137 16.50480 4.289646 16.55314 6.318477 -0.4834175E-01 7.637030 0.05 
1 1 1 -2  22 24 o 30.48318 2.778509  136.0416       23.40388 8.028377      9.2    170.4425       28.39953 63.23083       41.31656 34.00947 3.020200 19.13056 6.486960 14.87891       7.155575 0.02 
1 1 1 -2  22 25 o 28.70652 2.886059  122.3949       22.83334 9.127032      121.6  146.5137       28.13051 75.81589       39.09256 31.17104 3.279153 20.37872 6.262019 10.79233       7.068644 0.03 
1 1 1 -2  22 26 o 32.86912 3.462265  166.8522       31.31803 9.456202      34.2   166.8522       31.31803 0.000000       0.000000 32.86912 3.462265 ?        ?        ?              ?        0.03 
1 1 1 -2  23 1  o 64.72826 1.137254  585.5734       20.56660 66.25307      -82.0  536.5630       29.04246 634.8758       29.12885 61.91966 1.680334 67.38405 1.547232 -5.464390      2.284173 0.20 
1 1 1 -2  23 2  o 97.68290 1.296878  1333.818       35.39391 5.186550      -48.1  1439.549       55.95936 1263.318       45.69514 101.4378 1.974522 95.04309 1.720833 6.394730       2.619161 0.02 
1 1 1 -2  23 3  o 53.96212 1.478449  407.4282       22.26880 39.68617      109.4  0.000000       0.000000 407.4282       22.26880 ?        ?        53.96212 1.478449 ?              ?        0.10 
1 1 1 -2  23 4  o 132.0147 1.539919  2436.870       56.79772 57.07815      -125.7 2853.074       97.38161 2222.291       69.92266 142.7430 2.441808 126.0293 1.985800 16.71362       3.147352 0.33 
1 1 1 -2  23 5  o 132.8344 1.685279  2467.780       62.54509 49.22881      151.0  2481.794       87.31421 2453.011       89.63568 133.1384 2.347312 132.3542 2.423999 0.7841797      3.374262 0.30 
1 1 1 -2  23 6  o 63.63056 1.631146  566.6089       28.97418 49.11640      98.5   544.4612       42.02943 586.6668       39.99741 62.30656 2.418994 64.69990 2.215945 -2.393333      3.280540 0.14 
1 1 1 -2  23 7  o 66.95249 1.279882  626.6510       23.94129 43.81166      -117.9 701.0582       47.82774 601.7726       27.65560 70.70912 2.424581 65.60084 1.508909 5.108284       2.855765 0.13 
1 1 1 -2  23 8  f 148.5475 1.669538  3086.514       69.29030 64.64744      -6.7   3334.371       160.4532 3029.696       76.82279 154.0037 3.729120 147.1501 1.868611 6.853683       4.171096 0.38 
1 1 1 -2  23 9  o 41.13763 1.225736  236.7896       14.07222 15.67108      131.1  209.1143       26.97068 247.1419       16.49553 38.54920 2.517962 42.01750 1.407144 -3.468300      2.884474 0.03 
1 1 1 -2  23 10 o 80.00790 2.004367  896.6631       44.76915 25.93678      -139.4 937.4816       60.31375 846.5789       66.80966 81.72839 2.644873 77.59336 3.087963 4.135033       4.065817 0.09 
1 1 1 -2  23 11 o 71.94088 3.135508  728.3672       62.87098 11.73390      133.3  0.000000       0.000000 728.3672       62.87098 ?        ?        71.94088 3.135508 ?              ?        0.04 
1 1 1 -2  23 12 o 57.83460 2.045805  469.0598       33.00489 75.05666      163.4  460.8154       41.15282 483.9230       55.25555 57.25838 2.579087 58.55085 3.392310 -1.292465      4.261391 0.19 
1 1 1 -2  23 13 o 23.86284 2.718413  80.97672       17.80097 47.07916      94.9   87.31240       19.81692 54.50341       40.50824 24.75818 2.921051 19.74168 6.414818 5.016497       7.048576 0.05 
1 1 1 -2  23 14 o 101.0185 2.255983  1431.099       63.67184 38.50875      -77.9  1406.700       82.76652 1466.474       99.65947 99.96935 2.966591 101.9219 3.504991 -1.952583      4.591908 0.17 
1 1 1 -2  23 15 o 86.61748 2.192938  1053.252       53.02654 19.26390      -114.9 1070.207       68.98372 1028.766       82.90176 87.16870 2.836310 85.28402 3.486598 1.884682       4.494555 0.08 
1 1 1 -2  23 16 o 91.02494 2.899796  1168.940       73.65193 28.70027      -52.9  1168.940       73.65193 0.000000       0.000000 91.02494 2.899796 ?        ?        ?              ?        0.13 
1 1 1 -2  23 17 o 77.36982 2.233308  842.4418       48.22545 20.69223      -53.6  897.7594       61.63374 755.1033       77.44439 79.71426 2.771616 72.72459 3.824965 6.989662       4.723580 0.09 
1 1 1 -2  23 18 o 47.44576 2.240602  317.8418       29.61723 23.11233      135.8  321.4059       35.55084 309.7566       53.54480 47.60248 2.683936 46.23066 4.190981 1.371822       4.976729 0.07 
1 1 1 -2  23 19 o 26.95538 2.754847  104.1379       20.45549 11.07307      132.2  99.82107       22.94348 120.8662       45.16536 26.27149 3.191185 27.93192 5.968683 -1.660433      6.768223 0.02 
1 1 1 -2  23 20 o 57.94270 2.215858  475.6005       35.80555 2.990458      162.1  507.2216       44.33830 416.3190       60.70854 59.65694 2.666898 53.30790 4.107784 6.349041       4.897574 0.01 
1 1 1 -2  23 21 o 26.58624 2.963210  102.6338       21.63683 33.01286      57.2   125.0676       24.88339 33.09545       43.80972 29.33498 3.082057 16.58765 6.498240 12.74732       7.192093 0.07 
1 1 1 -2  23 22 o 8.036207 3.494939  -1.219634      14.64213 16.08772      177.0  -2.503643      15.67536 7.568221       41.00861 8.150537 3.578699 13.69755 5.902882 -5.547009      6.902977 0.01 
1 1 1 -2  23 23 o 28.51122 5.696445  135.4564       43.78798 14.64452      -130.0 0.000000       0.000000 135.4564       43.78798 ?        ?        28.51122 5.696445 ?              ?        0.04 
1 1 1 -2  23 24 o 18.32959 3.834043  52.92136       19.00240 24.35267      46.9   67.47041       22.01927 10.47099       37.61200 20.68872 3.953505 12.96938 5.621168 7.719339       6.872243 0.04 
1 1 1 -2  23 25 o 9.991711 3.984240  10.78504       16.73798 5.807364      91.1   4.048606       19.56412 29.18052       32.32966 9.565701 4.099007 14.02758 5.555463 -4.461882      6.903986 0.01 
1 1 1 -2  23 26 f 16.93718 5.752322  55.22910       32.48955 16.18505      -77.7  0.000000       0.000000 55.22910       32.48955 ?        ?        16.93718 5.752322 ?              ?        0.03 
1 1 1 -2  24 1  o 43.02421 1.154034  258.9251       13.85958 40.74704      -93.6  249.2321       18.57611 271.0959       20.81528 42.18611 1.578852 43.99197 1.696731 -1.805855      2.317686 0.08 
1 1 1 -2  24 2  o 218.1730 2.466180  6667.459       150.3269 61.36215      43.2   6987.666       310.1770 6569.159       171.8593 222.4199 4.991433 216.4627 2.841706 5.957214       5.743665 0.52 
1 1 1 -2  24 3  o 57.54118 1.103730  462.7846       17.74404 33.48442      169.1  479.0586       26.17287 448.9427       24.13818 58.50435 1.602735 56.63930 1.526765 1.865051       2.213542 0.09 
1 1 1 -2  24 4  o 10.61335 2.098170  16.32034       6.001037 68.25494      -93.9  16.64633       6.630389 14.84355       14.11213 10.70024 2.287211 10.87675 3.787427 -0.1765079     4.424470 0.03 
1 1 1 -2  24 5  o 45.80926 1.309839  293.6285       16.74695 55.94227      73.2   319.8139       20.36378 238.9139       29.43611 47.79640 1.526898 41.21083 2.569355 6.585564       2.988813 0.11 
1 1 1 -2  24 6  o 38.67931 1.207124  209.3509       13.02895 43.57447      -105.0 237.3013       16.92488 168.6932       20.41284 41.16687 1.473901 34.64730 2.118873 6.519569       2.581086 0.07 
1 1 1 -2  24 7  o 43.27343 1.247318  262.0209       15.06454 36.08554      65.5   282.8295       28.54878 253.9910       17.73457 44.87703 2.284461 42.58931 1.492730 2.287724       2.728920 0.07 
1 1 1 -2  24 8  f 83.93646 1.279011  985.0807       29.99411 72.97308      -58.1  1078.610       65.14421 959.9192       33.78864 87.65990 2.662981 82.84631 1.459778 4.813591       3.036843 0.27 
1 1 1 -2  24 9  o 96.64417 1.436455  1306.349       38.78631 25.88010      140.7  1288.870       75.78581 1312.551       45.14701 95.78619 2.834995 96.85286 1.668421 -1.066666      3.289502 0.11 
1 1 1 -2  24 10 o 118.2626 2.345882  1960.611       77.51118 32.32225      106.7  1913.539       102.8851 2022.393       117.8716 116.6269 3.160411 119.7985 3.525493 -3.171638      4.734691 0.17 
1 1 1 -2  24 11 o 82.42611 2.083380  952.5787       47.93977 24.20228      -37.9  998.5926       63.59841 892.0302       72.95472 84.29019 2.704087 79.54282 3.289880 4.747375       4.258568 0.09 
1 1 1 -2  24 12 o 57.08841 2.077583  457.3779       33.08204 12.30617      176.9  457.3779       40.26617 457.3779       58.02977 57.02477 2.533680 56.81231 3.675656 0.2124634      4.464300 0.03 
1 1 1 -2  24 13 o 58.10028 3.723219  478.9578       60.11958 35.30905      -64.0  0.000000       0.000000 478.9578       60.11958 ?        ?        58.10028 3.723219 ?              ?        0.10 
1 1 1 -2  24 14 o 27.30515 2.576883  105.7451       19.42599 16.67691      -76.5  100.2221       21.65330 128.5242       43.97492 26.50797 2.975008 29.44574 5.548778 -2.937778      6.296000 0.02 
1 1 1 -2  24 15 o 92.72672 2.246795  1208.205       58.20753 43.18957      114.7  1208.280       74.66760 1208.089       92.93378 92.50800 2.892518 92.22755 3.613627 0.2804489      4.628711 0.21 
1 1 1 -2  24 16 o 66.23107 2.141211  617.4680       39.56954 22.27325      -93.1  611.8743       48.87735 628.1069       67.40678 65.79333 2.664491 66.32386 3.651761 -0.5305252     4.520494 0.09 
1 1 1 -2  24 17 o 32.53331 2.569193  150.5272       23.16320 49.86345      64.7   174.1092       27.04736 85.65094       44.86190 34.94958 2.793180 23.47464 6.578105 11.47494       7.146560 0.11 
1 1 1 -2  24 18 o 13.41587 4.199288  26.06768       17.48828 12.20833      -125.3 26.06768       17.48828 0.000000       0.000000 13.41587 4.199288 ?        ?        ?              ?        0.01 
1 1 1 -2  24 19 o 7.899586 3.396900  -0.4293047     13.52402 32.07473      -77.4  -6.240965      14.32399 47.28467       41.04277 7.388111 3.321067 18.12588 6.446667 -10.73777      7.251827 0.02 
1 1 1 -2  24 20 o 36.51313 2.366520  190.4080       24.01179 25.60542      82.6   171.7029       27.27027 254.9476       50.65515 34.49259 2.855340 41.19774 4.472557 -6.705151      5.306292 0.08 
1 1 1 -2  24 21 o 16.85177 3.727768  43.40693       17.08539 8.528270      -64.4  46.11974       18.69512 29.65795       42.08753 17.30677 3.953254 15.77668 6.308883 1.530089       7.445147 0.01 
1 1 1 -2  24 22 o 14.06452 4.154075  30.87014       17.45147 15.52886      142.3  38.93919       19.26910 -5.948778      41.16100 15.68361 4.279336 12.45092 5.610464 3.232683       7.056204 0.02 
1 1 1 -2  24 23 o 22.24479 3.256830  75.15016       19.64155 25.07114      -133.6 76.80894       22.33708 69.49471       41.24447 22.22998 3.728352 19.40784 6.480775 2.822140       7.476700 0.06 
1 1 1 -2  24 24 o 11.73031 5.187000  4.470654       33.47976 12.13427      -107.0 0.000000       0.000000 4.470654       33.47976 ?        ?        11.73031 5.187000 ?              ?        0.01 
1 1 1 -2  24 25 o 26.53934 5.376598  127.5502       38.49874 4.874114      131.0  0.000000       0.000000 127.5502       38.49874 ?        ?        26.53934 5.376598 ?              ?        0.02 
1 1 1 -2  24 26 f 13.06536 5.138923  28.72219       27.49238 11.62162      -142.2 0.000000       0.000000 28.72219       27.49238 ?        ?        13.06536 5.138923 ?              ?        0.02 
1 1 1 -2  25 1  o 119.6810 1.440610  2003.129       48.17064 25.75752      101.3  2059.086       74.94283 1963.735       62.88076 121.2505 2.212257 118.4501 1.900078 2.800446       2.916227 0.14 
1 1 1 -2  25 2  o 91.26931 1.197597  1164.567       30.53840 80.60021      -26.9  1327.110       52.12011 1079.593       37.68469 97.37240 1.915837 87.85472 1.535285 9.517677       2.455103 0.33 
1 1 1 -2  25 3  o 13.31786 2.588250  25.71480       9.283520 79.12412      96.3   28.41663       10.52379 16.23622       19.71127 13.98811 2.790665 12.05706 4.442233 1.931055       5.246069 0.05 
1 1 1 -2  25 4  o 83.31203 1.263512  970.4703       29.41021 22.67657      114.5  1064.318       44.36164 896.8761       39.28429 87.20564 1.820758 80.05769 1.756326 7.147957       2.529790 0.09 
1 1 1 -2  25 5  o 156.5893 1.715003  3431.145       75.03047 66.33050      -125.6 3461.129       116.0187 3409.589       98.37022 157.0896 2.643441 156.0002 2.256979 1.089371       3.475879 0.44 
1 1 1 -2  25 6  o 36.34315 1.132676  184.8342       11.48705 65.47533      24.5   213.7340       15.99627 154.0630       16.50602 39.06242 1.468326 33.12922 1.789930 5.933205       2.315131 0.11 
1 1 1 -2  25 7  o 83.86475 1.504157  983.9277       35.24386 45.70977      56.6   1010.433       62.85983 971.7755       42.56316 84.81713 2.655916 83.31672 1.828483 1.500412       3.224475 0.18 
1 1 1 -2  25 8  o 74.32269 1.476488  772.7977       30.65929 57.64160      -100.2 856.8914       55.28518 735.4489       36.84393 78.10892 2.536727 72.45380 1.821539 5.655113       3.122977 0.20 
1 1 1 -2  25 9  o 119.3039 1.481551  1991.540       49.38354 23.57660      39.7   1915.449       102.5334 2014.522       56.34994 116.6317 3.149455 119.9626 1.681267 -3.330872      3.570116 0.13 
1 1 1 -2  25 10 f 37.56818 2.156276  198.5255       22.53757 7.647314      68.9   196.5102       25.94503 204.7220       45.49393 37.33184 2.501950 37.75351 4.395144 -0.4216652     5.057375 0.01 
1 1 1 -2  25 11 o 45.48082 2.091523  290.6379       26.50560 7.778149      -53.1  303.0726       31.84293 262.5865       47.82706 46.39426 2.465472 42.87799 4.039963 3.516273       4.732848 0.02 
1 1 1 -2  25 12 o 38.98721 2.597497  214.6525       28.13222 47.41875      104.6  214.6525       28.13222 0.000000       0.000000 38.98721 2.597497 ?        ?        ?              ?        0.10 
1 1 1 -2  25 13 o 41.41404 2.212462  241.5693       25.50675 31.09802      81.4   252.2740       29.43557 209.3053       51.10264 42.27662 2.503282 37.90526 4.943037 4.371357       5.540761 0.07 
1 1 1 -2  25 14 o 111.2514 2.360707  1741.728       73.37671 26.85023      -73.8  1746.248       97.21996 1735.745       111.8525 111.0426 3.136824 110.4542 3.629467 0.5884857      4.797156 0.17 
1 1 1 -2  25 15 o 75.88117 3.525008  822.1345       74.52752 50.52320      94.5   0.000000       0.000000 822.1345       74.52752 ?        ?        75.88117 3.525008 ?              ?        0.25 
1 1 1 -2  25 16 o 42.21325 2.221314  252.0550       26.10589 32.19358      -95.8  255.3296       30.34332 242.7254       51.21783 42.39801 2.573696 40.61204 4.594537 1.785973       5.266277 0.10 
1 1 1 -2  25 17 o 43.54248 2.275916  268.8416       27.59116 18.53458      170.8  287.0309       32.48261 221.7185       52.28288 44.89491 2.600795 38.45103 4.983908 6.443878       5.621697 0.06 
1 1 1 -2  25 18 o 19.42233 3.253268  55.60521       17.02979 22.81619      -5.3   60.07979       18.27422 26.06768       46.95153 20.17318 3.360462 16.33786 6.617593 3.835316       7.421943 0.04 
1 1 1 -2  25 19 o 15.51376 3.872726  36.67540       16.73266 8.007374      -130.2 44.91661       17.92122 -19.34546      46.72473 17.19360 3.828984 12.77488 5.842695 4.418724       6.985571 0.01 
1 1 1 -2  25 20 o 7.574463 3.376297  -4.421002      14.47253 17.32776      137.3  -4.421002      14.47253 0.000000       0.000000 7.574463 3.376297 ?        ?        ?              ?        0.01 
1 1 1 -2  25 21 o 13.06360 3.961818  26.31678       15.71525 25.22963      -19.5  26.94615       17.29533 23.33678       37.63429 13.23596 4.180649 14.40170 5.890460 -1.165739      7.223250 0.03 
1 1 1 -2  25 22 o 13.39376 4.098124  28.44800       16.76563 17.28976      -164.7 25.70483       18.71312 39.60759       37.74369 12.89736 4.365745 15.76450 6.071445 -2.867142      7.478113 0.02 
1 1 1 -2  25 23 o 15.96226 4.127612  41.86952       18.54342 18.97224      101.4  53.05202       22.11670 15.40380       34.02456 17.80453 4.456868 12.71782 5.426525 5.086710       7.022168 0.03 
1 1 1 -2  25 24 o 20.56308 3.611277  67.76973       19.99061 17.00476      -50.1  73.84888       23.86028 53.45306       36.61638 21.02041 4.209691 16.51302 6.059521 4.507385       7.378299 0.04 
1 1 1 -2  25 25 o 8.959650 4.230180  -16.29946      27.72188 2.945112      -142.1 0.000000       0.000000 -16.29946      27.72188 ?        ?        8.959650 4.230180 ?              ?        0.00 
1 1 1 -2  26 1  o 25.91042 1.340696  94.14413       9.672438 26.73632      -96.2  96.87975       11.59832 87.89652       17.52769 26.26532 1.587943 24.90209 2.555509 1.363235       3.008686 0.03 
1 1 1 -2  26 2  o 90.12554 1.408082  1136.169       35.45575 3.592604      -24.0  1248.587       49.95539 1022.055       50.33073 94.42941 1.893495 85.41064 2.109164 9.018768       2.834413 0.02 
1 1 1 -2  26 3  o 104.5886 1.266857  1529.743       37.01885 11.80371      -164.6 1680.648       62.90451 1449.793       45.78693 109.5295 2.055605 101.7850 1.610077 7.744461       2.611104 0.06 
1 1 1 -2  26 4  o 31.38458 1.246789  137.9635       10.91076 19.76874      -116.9 134.1918       13.35826 145.5226       18.91113 30.92916 1.550810 32.15673 2.116686 -1.227562      2.623999 0.03 
1 1 1 -2  26 5  o 26.64456 1.609525  99.71999       11.92579 61.26516      119.2  144.8714       17.03953 56.36611       16.69691 32.10489 1.908269 19.78181 3.124696 12.32308       3.661313 0.08 
1 1 1 -2  26 6  o 64.32617 1.264548  578.7399       22.72656 24.52990      -157.8 690.1728       46.50840 543.7848       26.04832 70.09898 2.378144 62.33823 1.495596 7.760750       2.809338 0.08 
1 1 1 -2  26 7  o 92.49625 1.344327  1196.892       34.74080 30.82492      10.7   1255.068       73.18943 1179.972       39.47082 94.45562 2.776396 91.81965 1.538614 2.635971       3.174225 0.14 
1 1 1 -2  26 8  o 49.01422 1.270887  336.2794       17.38895 18.24904      -151.4 322.5517       32.26409 341.8994       20.64378 47.87473 2.419987 49.40318 1.497356 -1.528446      2.845771 0.04 
1 1 1 -2  26 9  o 34.80622 1.638108  170.0184       15.88510 29.00823      30.5   0.000000       0.000000 170.0184       15.88510 ?        ?        34.80622 1.638108 ?              ?        0.05 
1 1 1 -2  26 10 o 37.47887 2.445460  198.2289       25.46710 47.47028      -119.0 198.2289       25.46710 0.000000       0.000000 37.47887 2.445460 ?        ?        ?              ?        0.10 
1 1 1 -2  26 11 o 65.17747 2.035818  596.7762       37.02664 10.58604      -32.6  578.6451       45.30162 633.2632       64.26435 64.07974 2.535363 66.79636 3.455295 -2.716621      4.285689 0.04 
1 1 1 -2  26 12 o 28.82250 2.468136  117.8003       19.68407 46.31443      127.9  132.8783       22.43480 67.37492       41.02747 30.59100 2.651075 21.24075 6.392669 9.350256       6.920579 0.08 
1 1 1 -2  26 13 f 37.11784 2.214391  194.5919       22.85962 23.60089      -173.5 208.7324       26.41363 152.3957       45.62811 38.39621 2.475422 31.97594 5.292351 6.420271       5.842662 0.06 
1 1 1 -2  26 14 o 48.74161 2.129880  335.3188       28.93451 33.31196      21.4   351.3885       34.78847 299.2531       52.11687 49.80035 2.508377 45.38456 4.156263 4.415783       4.854531 0.12 
1 1 1 -2  26 15 o 29.11982 2.428272  120.8073       19.57624 19.78703      -67.1  128.4096       21.96127 91.39920       43.19369 29.97388 2.649688 24.08442 6.335318 5.889469       6.867103 0.05 
1 1 1 -2  26 16 o 47.58187 4.175847  332.8642       54.95085 27.41809      167.4  0.000000       0.000000 332.8642       54.95085 ?        ?        47.58187 4.175847 ?              ?        0.11 
1 1 1 -2  26 17 f 23.94431 2.919171  83.30338       19.12548 45.51405      -41.3  78.58498       20.85509 108.2620       47.96508 23.11609 3.324650 25.67386 6.638221 -2.557775      7.424236 0.10 
1 1 1 -2  26 18 o 15.50152 3.765226  36.64304       16.14307 25.77181      131.8  32.14059       17.33686 65.99992       44.26911 14.50597 4.097911 20.10670 6.714204 -5.600729      7.865965 0.04 
1 1 1 -2  26 19 o 11.38352 3.884807  18.36778       14.82078 12.30307      138.7  17.04043       15.94307 26.81247       40.21339 11.24373 4.015884 15.19796 6.135679 -3.954230      7.333067 0.01 
1 1 1 -2  26 20 o 24.23408 2.964326  87.19372       19.65338 22.38241      -22.8  107.1735       22.48732 22.57289       40.44163 26.85327 3.051342 14.51585 6.037946 12.33741       6.765167 0.06 
1 1 1 -2  26 21 o 32.59292 2.960791  158.5450       26.66744 4.516961      -55.9  158.5450       26.66744 0.000000       0.000000 32.59292 2.960791 ?        ?        ?              ?        0.02 
1 1 1 -2  26 22 o 14.47097 4.166531  34.54455       17.75530 16.94744      106.0  46.82633       20.79515 1.504859       34.10746 16.71081 4.395859 11.51285 5.153867 5.197955       6.773915 0.03 
1 1 1 -2  26 23 o 13.82851 4.205816  32.36124       17.69329 15.86211      153.9  59.39229       21.00763 -33.61107      32.81908 18.84119 4.106966 8.975568 4.334609 9.865621       5.971265 0.03 
1 1 1 -2  26 24 o 9.688557 4.503973  -8.698774      29.43308 12.20382      -87.4  0.000000       0.000000 -8.698774      29.43308 ?        ?        9.688557 4.503973 ?              ?        0.01 
1 1 1 -2  26 25 o 12.21943 5.079725  24.15796       28.59976 22.30592      64.8   0.000000       0.000000 24.15796       28.59976 ?        ?        12.21943 5.079725 ?              ?        0.03 
1 1 1 -2  27 1  o 48.40168 1.163956  327.6309       15.74011 14.21170      61.2   398.2720       22.54777 260.4859       21.98273 53.32321 1.515015 43.08410 1.830394 10.23912       2.376050 0.04 
1 1 1 -2  27 2  o 9.335578 2.312751  12.71216       6.000912 36.21484      -151.0 13.33747       6.484866 8.985560       15.83101 9.564445 2.424069 10.07343 3.917786 -0.5089884     4.607077 0.02 
1 1 1 -2  27 3  o 61.31453 1.317964  525.9472       22.57759 16.64137      -69.0  568.3212       28.82236 458.6534       36.32183 63.69233 1.621006 57.12986 2.280169 6.562466       2.797647 0.05 
1 1 1 -2  27 4  o 108.6159 1.444449  1650.994       43.83354 15.17016      -82.6  1909.147       98.84034 1587.792       48.90579 116.4034 3.041796 106.4885 1.643791 9.914871       3.457538 0.09 
1 1 1 -2  27 5  o 79.64548 1.282533  887.4433       28.53912 82.83272      86.2   1167.772       46.02584 712.3353       36.37648 91.29734 1.804400 71.27928 1.828121 20.01806       2.568635 0.34 
1 1 1 -2  27 6  o 42.23953 1.418864  249.9956       16.72067 44.15925      -31.2  300.0170       25.75291 213.5412       21.98482 46.21275 1.999321 38.96997 2.026171 7.242779       2.846516 0.10 
1 1 1 -2  27 7  o 87.20969 1.334200  1064.384       32.50846 75.14379      -106.0 1133.801       67.90595 1043.745       37.02713 89.71426 2.712280 86.33470 1.535055 3.379562       3.116546 0.36 
1 1 1 -2  27 8  o 72.33420 1.288693  732.2545       26.04378 40.13696      118.7  830.5372       54.38918 703.0151       29.66595 76.79299 2.538501 70.85251 1.498622 5.940483       2.947856 0.17 
1 1 1 -2  27 9  o 28.17607 1.413368  111.4485       11.09066 25.97615      -147.1 149.9512       20.48217 95.47662       13.19195 32.58490 2.263903 26.02745 1.825702 6.557453       2.908340 0.04 
1 1 1 -2  27 10 o 90.54649 1.876550  1150.824       47.47254 11.38236      98.7   1204.269       71.66238 1109.029       63.37204 92.32048 2.781492 88.66832 2.560788 3.652161       3.780785 0.06 
1 1 1 -2  27 11 o 24.61786 2.714045  86.64400       18.35773 7.492032      19.1   86.64400       18.35773 0.000000       0.000000 24.61786 2.714045 ?        ?        ?              ?        0.01 
1 1 1 -2  27 12 o 33.13731 2.179814  155.4008       20.06915 29.81324      4.2    148.6526       22.53517 181.2706       44.12300 32.33733 2.514020 35.07116 4.614898 -2.733829      5.255243 0.07 
1 1 1 -2  27 13 o 26.72629 2.441155  101.8880       18.02720 42.26604      3.1    117.0085       20.27813 44.89752       39.36819 28.62710 2.562432 17.90307 6.318919 10.72403       6.818709 0.09 
1 1 1 -2  27 14 o 24.49107 2.590953  86.10976       17.46025 24.64813      -142.9 77.34366       18.93566 135.8766       45.11773 23.08696 3.007029 29.61644 5.658852 -6.529484      6.408185 0.05 
1 1 1 -2  27 15 o 34.08697 2.240139  165.3755       21.21585 15.82851      -157.0 157.0936       23.71236 198.6109       47.50171 33.11755 2.583168 36.24910 4.808818 -3.131557      5.458707 0.05 
1 1 1 -2  27 16 o 30.14045 2.380376  130.1245       19.88239 8.487887      -154.9 132.4200       22.09414 120.3506       45.59048 30.32369 2.633961 27.21290 6.142520 3.110788       6.683435 0.02 
1 1 1 -2  27 17 o 32.60239 2.347179  152.5500       21.23685 18.69005      74.4   155.9859       23.87037 139.5051       46.51115 32.86234 2.621579 29.23265 5.898438 3.629684       6.454784 0.06 
1 1 1 -2  27 18 o 15.55373 6.084011  32.80899       38.35417 2.786989      154.8  0.000000       0.000000 32.80899       38.35417 ?        ?        15.55373 6.084011 ?              ?        0.00 
1 1 1 -2  27 19 o 10.20435 3.855523  12.81794       15.03490 14.17570      37.3   18.01630       16.39501 -14.67047      37.70105 11.34621 4.070085 11.23625 5.179029 0.1099625      6.586951 0.02 
1 1 1 -2  27 20 o 10.89879 3.872306  17.11392       14.80484 14.80438      -107.1 17.08627       16.16193 17.25814       36.91012 11.03141 4.029326 13.29043 5.660801 -2.259015      6.948391 0.02 
1 1 1 -2  27 21 f 15.42275 3.935887  39.00542       17.01368 17.36004      -129.1 38.99648       19.44044 39.03468       35.16553 15.22360 4.352405 15.09075 5.847407 0.1328545      7.289417 0.03 
1 1 1 -2  27 22 o 7.345384 3.332487  -4.917236      14.81692 24.58206      82.4   -4.682633      16.57679 -5.849472      33.04430 7.798148 3.532699 10.54493 4.856143 -2.746785      6.005171 0.02 
1 1 1 -2  27 24 o 8.861310 4.152173  -10.15207      25.83074 2.184788      -139.3 0.000000       0.000000 -10.15207      25.83074 ?        ?        8.861310 4.152173 ?              ?        0.00 
1 1 1 -2  28 1  o 38.73582 1.219679  210.1490       13.18340 10.77976      154.1  246.8280       17.39311 160.6233       20.21084 41.95875 1.486039 33.75729 2.154160 8.201462       2.617005 0.03 
1 1 1 -2  28 2  o 52.63911 1.362714  388.1175       20.02436 24.37332      -72.5  407.0258       23.63301 339.9927       37.70303 53.88341 1.571511 49.05489 2.762110 4.828522       3.177876 0.08 
1 1 1 -2  28 3  o 13.84760 2.402555  27.72199       8.958331 23.60943      143.3  35.50169       10.53731 7.440401       17.01373 15.70004 2.484874 10.06086 4.015225 5.639178       4.721931 0.02 
1 1 1 -2  28 4  o 20.38806 1.461030  58.50608       8.267179 2.625081      -166.0 64.30342       9.354622 37.82916       17.66668 21.36668 1.578172 16.00138 3.970654 5.365301       4.272789 0.00 
1 1 1 -2  28 5  o 8.381454 2.119882  10.24858       4.966678 28.81392      -24.0  13.11007       5.255365 -13.67128      15.19449 9.483433 2.043787 6.940872 3.229841 2.542561       3.822164 0.01 
1 1 1 -2  28 6  o 28.63567 1.535065  115.2248       12.23643 12.79098      -138.5 149.5884       19.82012 94.06020       15.55472 32.55036 2.192198 25.77937 2.180046 6.770987       3.091655 0.02 
1 1 1 -2  28 7  o 12.33480 2.446956  22.17227       8.134936 2.821517      74.9   53.07112       12.62230 0.2194603      10.63928 19.26966 2.396130 7.164538 3.044961 12.10512       3.874690 0.00 
1 1 1 -2  28 8  o 33.91706 2.650142  163.4039       24.91374 27.50230      32.9   0.000000       0.000000 163.4039       24.91374 ?        ?        33.91706 2.650142 ?              ?        0.06 
1 1 1 -2  28 9  o 46.21226 1.421494  299.6538       18.33143 13.16643      -158.9 333.2462       31.16239 281.8782       22.66847 48.56596 2.303176 44.75598 1.816619 3.809978       2.933381 0.05 
1 1 1 -2  28 10 o 45.94601 1.287223  296.1035       16.50761 21.73239      113.2  321.9788       30.81976 285.6938       19.54811 47.69973 2.319564 45.08841 1.554099 2.611324       2.792061 0.08 
1 1 1 -2  28 11 o 26.42924 2.201095  99.30875       16.10562 22.79287      -39.9  98.29329       18.55491 102.4115       32.43389 26.21112 2.566603 26.11839 4.613348 0.9273911E-01  5.279245 0.05 
1 1 1 -2  28 12 o 23.82491 2.275739  81.04779       14.96446 13.96414      -42.1  72.11103       16.89191 113.6406       32.25893 22.34216 2.765051 27.58279 4.328354 -5.240623      5.136162 0.03 
1 1 1 -2  28 13 o 31.41381 2.479604  141.1474       21.58640 23.23414      121.6  141.1474       21.58640 0.000000       0.000000 31.41381 2.479604 ?        ?        ?              ?        0.07 
1 1 1 -2  28 14 f 7.583361 3.160220  2.231312       11.10846 5.287804      -163.7 5.316660       11.67740 -27.13712      36.02753 8.295898 3.321205 10.60998 4.949302 -2.314085      5.960369 0.00 
1 1 1 -2  28 15 f 5.681300 2.617105  -6.981147      9.607261 16.47374      -149.8 -8.070477      9.866606 12.92690       42.17960 5.646567 2.619037 14.33676 6.076771 -8.690192      6.617137 0.01 
1 1 1 -2  28 16 o 14.14453 3.377478  30.51513       13.16259 30.96235      93.3   32.77080       13.85390 9.590614       42.19516 14.64632 3.443865 13.86515 5.981479 0.7811661      6.902050 0.05 
1 1 1 -2  28 17 o 27.24395 2.541655  108.1999       19.12305 24.69339      -116.4 120.1978       21.36439 59.85062       42.88779 28.65083 2.700828 18.61345 6.592966 10.03738       7.124722 0.07 
1 1 1 -2  28 18 o 11.99214 3.912956  22.01176       15.06429 29.40768      6.0    19.32637       16.39647 36.55204       38.15338 11.53934 4.077518 15.45421 6.061268 -3.914867      7.305144 0.04 
1 1 1 -2  28 19 o 25.72010 2.807461  99.10793       19.84705 18.66483      147.3  109.7134       23.14735 69.66658       38.56689 26.85158 3.144985 19.07654 6.263095 7.775038       7.008373 0.06 
1 1 1 -2  28 20 o 10.11159 4.738333  -16.20588      33.64791 16.43435      -103.0 0.000000       0.000000 -16.20588      33.64791 ?        ?        10.11159 4.738333 ?              ?        0.02 
1 1 1 -2  28 21 o 14.46870 3.987320  35.55593       16.63405 11.18081      -148.3 25.18921       18.83055 72.37839       35.48939 12.32211 4.368238 18.72276 5.997366 -6.400645      7.419562 0.02 
1 1 1 -2  28 22 o 27.14286 3.120342  116.6426       23.23300 23.29955      12.0   172.4477       31.08012 45.96696       34.97683 32.62003 3.463115 14.84957 5.809559 17.77046       6.763442 0.08 
1 1 1 -2  28 23 o 9.779744 4.425532  2.469268       25.92930 14.20560      114.4  0.000000       0.000000 2.469268       25.92930 ?        ?        9.779744 4.425532 ?              ?        0.02 
1 1 1 -2  29 1  o 45.54842 1.357899  290.8798       17.26102 23.44820      -53.5  333.8191       28.40424 265.7382       21.73459 48.67941 2.093357 43.47353 1.793285 5.205879       2.756449 0.07 
1 1 1 -2  29 2  o 68.94929 1.180639  665.5287       22.74352 37.32895      100.9  762.7115       34.55819 591.2756       30.20744 73.73191 1.677586 64.89938 1.667333 8.832535       2.365226 0.18 
1 1 1 -2  29 3  o 23.48854 1.464010  77.62885       9.559741 32.11692      -90.8  82.93499       10.21768 40.36240       27.07832 24.27515 1.514074 16.66349 5.226700 7.611666       5.441582 0.05 
1 1 1 -2  29 4  o 32.43084 1.261114  147.5314       11.40498 28.11412      161.8  186.8650       14.45433 82.64874       18.56439 36.48607 1.420662 24.00837 2.821413 12.47770       3.158900 0.07 
1 1 1 -2  29 5  o 17.22521 1.464493  41.90044       6.981188 18.78149      -23.9  48.25561       7.879747 18.70552       15.05377 18.48449 1.539759 11.71757 3.915365 6.766918       4.207248 0.02 
1 1 1 -2  29 6  o 66.83587 1.373232  626.2307       25.64274 38.63463      -103.3 720.7283       48.15282 588.8245       30.29580 71.39825 2.417409 64.73171 1.676564 6.666534       2.941893 0.20 
1 1 1 -2  29 7  o 39.96732 1.973121  225.4713       21.96468 22.78213      131.7  224.9650       25.62230 226.8747       42.65788 39.84612 2.311478 39.50515 3.916366 0.3409653      4.547620 0.08 
1 1 1 -2  29 8  o 20.90053 1.655584  61.77940       9.588695 26.04720      17.7   67.56590       15.31441 58.04818       12.29754 21.68428 2.578228 20.15465 2.220659 1.529633       3.402732 0.05 
1 1 1 -2  29 9  o 24.95713 1.550248  87.86137       10.75615 17.42787      38.9   118.6318       18.27665 71.55669       13.30411 28.86774 2.284685 22.40445 2.151827 6.463289       3.138494 0.04 
1 1 1 -2  29 10 o 32.26792 2.251688  148.1693       20.17234 14.91189      -108.2 0.000000       0.000000 148.1693       20.17234 ?        ?        32.26792 2.251688 ?              ?        0.05 
1 1 1 -2  29 11 o 41.09734 1.908741  239.0698       21.85666 6.301336      28.8   252.6560       27.72402 216.7594       35.52734 42.10561 2.366226 38.61479 3.325411 3.490822       4.081346 0.03 
1 1 1 -2  29 12 o 44.45308 1.906415  279.9744       23.62216 11.41233      9.6    313.5760       31.02198 233.6046       36.44237 46.87071 2.376715 40.04000 3.286530 6.830711       4.055867 0.05 
1 1 1 -2  29 13 o 46.96481 1.908569  312.9909       24.99111 29.80677      -135.6 361.8919       33.50220 251.6433       37.52435 50.28724 2.391392 41.47758 3.264381 8.809654       4.046597 0.14 
1 1 1 -2  29 14 o 10.43949 3.405558  15.66989       11.41110 10.57257      132.9  11.34374       11.86413 69.09367       41.69195 9.496862 3.454778 20.16605 6.504243 -10.66919      7.364827 0.01 
1 1 1 -2  29 15 o 37.73221 2.459110  206.0588       25.78269 19.40023      20.7   206.0588       25.78269 0.000000       0.000000 37.73221 2.459110 ?        ?        ?              ?        0.08 
1 1 1 -2  29 16 o 31.32043 2.362045  142.5701       20.51702 14.11013      139.7  163.2620       23.38418 73.37144       42.76337 33.43852 2.521600 19.94869 6.597173 13.48983       7.062659 0.06 
1 1 1 -2  29 17 f 29.83861 2.460616  130.8103       20.33104 22.96324      -54.1  147.5450       23.46642 80.43741       40.71341 31.55440 2.687350 20.49331 6.406150 11.06110       6.946986 0.09 
1 1 1 -2  29 18 o 23.22544 2.853577  81.54657       18.12800 7.331986      2.7    105.3975       20.97544 11.15277       36.03514 26.41368 2.889393 12.44282 5.445681 13.97086       6.164742 0.02 
1 1 1 -2  29 19 o 9.969568 3.768550  13.54621       14.36805 10.00643      -160.6 11.79443       15.97775 20.94963       32.84668 9.877348 3.907502 12.76862 5.384834 -2.891273      6.653195 0.01 
1 1 1 -2  29 20 o 8.252111 3.539021  3.384229       14.60591 10.40243      111.4  -5.589751      16.07836 45.75689       34.93751 7.520491 3.434928 15.08902 5.833385 -7.568526      6.769573 0.01 
1 1 1 -2  29 21 o 20.89323 5.655491  90.65441       33.81358 6.011376      110.5  0.000000       0.000000 90.65441       33.81358 ?        ?        20.89323 5.655491 ?              ?        0.02 
1 1 1 -2  29 22 o 12.52401 5.088839  29.52427       27.86581 11.91922      -29.5  0.000000       0.000000 29.52427       27.86581 ?        ?        12.52401 5.088839 ?              ?        0.02 
1 1 1 -2  29 23 o 9.835573 4.483047  4.394266       27.20589 6.772510      140.5  0.000000       0.000000 4.394266       27.20589 ?        ?        9.835573 4.483047 ?              ?        0.01 
1 1 1 -2  30 1  o 47.07642 1.352324  311.1126       17.76825 29.50309      116.0  379.6523       30.93600 277.3720       21.70550 51.82328 2.141238 44.37281 1.754279 7.450474       2.768103 0.12 
1 1 1 -2  30 2  o 17.06446 1.512396  41.20551       7.135967 41.68720      -132.3 45.26751       7.939978 24.14081       16.27416 17.87808 1.606719 12.92854 4.051506 4.949537       4.358468 0.06 
1 1 1 -2  30 3  o 32.42585 1.230907  147.6103       11.13110 21.10707      86.2   166.6954       13.92107 113.7785       18.53482 34.42926 1.450468 28.25910 2.369369 6.170166       2.778087 0.06 
1 1 1 -2  30 4  o 40.52201 1.182449  230.3569       13.37271 21.99153      -18.2  289.5966       18.28884 162.2963       19.60323 45.39344 1.443892 33.84503 2.083203 11.54841       2.534671 0.08 
1 1 1 -2  30 5  o 26.59148 1.340466  99.47878       9.926732 18.78635      -60.4  108.7249       11.25642 67.13192       21.05407 27.78591 1.455060 21.28691 3.672741 6.498995       3.950471 0.05 
1 1 1 -2  30 6  o 25.22213 2.063109  90.45943       14.41141 26.98783      50.6   0.000000       0.000000 90.45943       14.41141 ?        ?        25.22213 2.063109 ?              ?        0.07 
1 1 1 -2  30 7  o 6.052891 2.427596  2.546504       6.250539 18.38206      -89.9  1.340242       8.512097 3.958083       9.208061 6.603004 2.760115 7.360456 2.948363 -0.7574530     4.038698 0.01 
1 1 1 -2  30 8  f 34.91165 1.357722  171.4901       13.21792 14.69390      -118.0 202.4303       23.39397 156.9808       16.02015 37.71449 2.230118 33.32518 1.726499 4.389309       2.820324 0.05 
1 1 1 -2  30 9  f 20.54404 1.592033  59.80802       9.066685 13.94358      57.1   58.97215       15.10662 60.27864       11.33527 20.11790 2.760362 20.54181 2.000378 -0.4239044     3.408974 0.03 
1 1 1 -2  30 10 o 28.65419 1.332583  115.6989       10.63904 9.201066      -142.7 139.2186       20.23930 106.7184       12.50631 31.17071 2.341117 27.45565 1.637816 3.715067       2.857143 0.03 
1 1 1 -2  30 11 o 6.844863 2.963050  -0.7695644     10.42497 12.89884      -107.1 0.4424821      11.33052 -7.455871      26.61235 7.323183 3.128284 10.13295 4.543074 -2.809768      5.515948 0.01 
1 1 1 -2  30 12 o 16.15563 5.401126  41.07106       28.64582 26.35687      138.8  0.000000       0.000000 41.07106       28.64582 ?        ?        16.15563 5.401126 ?              ?        0.05 
1 1 1 -2  30 13 f 32.86122 2.084094  154.9659       19.03569 18.98590      -29.9  183.6005       23.73906 103.3917       31.85911 35.62985 2.398705 25.48372 4.645779 10.14614       5.228485 0.08 
1 1 1 -2  30 14 o 32.57019 2.002701  152.4159       18.13602 13.09016      -9.1   182.5119       23.42911 107.4218       28.64698 35.45507 2.378961 26.21875 4.040316 9.236319       4.688668 0.05 
1 1 1 -2  30 15 o 35.36906 1.934783  180.0323       19.04625 23.67446      113.8  251.8921       27.04157 109.2894       26.83060 41.58221 2.337033 26.47551 3.730525 15.10670       4.402106 0.11 
1 1 1 -2  30 16 o 24.07430 2.796898  87.21691       18.46249 19.75413      -41.2  87.21691       18.46249 0.000000       0.000000 24.07430 2.796898 ?        ?        ?              ?        0.07 
1 1 1 -2  30 17 o 20.65242 3.239487  66.63013       18.07774 16.22650      161.3  66.63013       18.07774 0.000000       0.000000 20.65242 3.239487 ?        ?        ?              ?        0.05 
1 1 1 -2  30 18 o 9.967375 3.689383  14.37311       13.62358 14.24898      -8.7   12.66144       14.97816 22.57289       32.78310 9.805964 3.811627 12.70724 5.370341 -2.901275      6.585520 0.02 
1 1 1 -2  30 19 o 17.32539 3.417641  49.24039       15.95530 11.93908      -54.0  46.55898       17.82296 60.06070       35.80282 16.43944 3.933221 16.48297 6.000721 -0.4353142E-01 7.174878 0.03 
1 1 1 -2  30 20 o 17.25877 3.953613  52.28514       18.65371 16.57298      137.0  62.10410       23.67977 36.22739       30.28218 18.11783 4.653768 13.45626 5.361259 4.661574       7.099341 0.04 
1 1 1 -2  30 21 o 8.242940 3.934930  -15.77429      25.32404 9.523469      64.7   0.000000       0.000000 -15.77429      25.32404 ?        ?        8.242940 3.934930 ?              ?        0.01 
1 1 1 -2  30 22 o 11.29953 4.838498  21.84720       27.22400 16.86909      -100.6 0.000000       0.000000 21.84720       27.22400 ?        ?        11.29953 4.838498 ?              ?        0.03 
1 1 1 -2  31 1  o 15.43119 1.521353  33.82130       6.473817 24.97289      -170.2 39.33367       7.305902 13.67238       13.96788 16.64056 1.590771 10.41930 3.754355 6.221267       4.077466 0.04 
1 1 1 -2  31 2  o 52.66383 1.416290  390.1677       20.82001 25.84525      -20.3  461.9613       34.67266 349.6841       26.03658 57.04039 2.179685 49.72207 1.877608 7.318325       2.876880 0.14 
1 1 1 -2  31 3  o 75.97366 1.263390  810.4749       26.81707 1.883886      144.7  947.8112       39.92667 697.5972       36.19715 81.96901 1.743422 70.25747 1.845641 11.71154       2.538880 0.02 
1 1 1 -2  31 4  o 26.88216 1.385698  101.8630       10.37231 31.47295      52.0   118.7104       11.62181 35.90889       22.99467 29.01597 1.438074 15.39585 4.814651 13.62013       5.024830 0.09 
1 1 1 -2  31 5  f 19.28452 1.344069  52.52564       7.196383 10.22335      -85.0  58.27168       8.450067 37.35537       13.73006 20.29054 1.501214 15.80783 3.218300 4.482707       3.551211 0.02 
1 1 1 -2  31 6  o 6.701511 2.477131  5.095300       6.137869 24.83418      128.0  6.506416       8.318712 3.409103       9.093452 7.671227 2.874426 7.187436 2.911932 0.4837918      4.091659 0.02 
1 1 1 -2  31 7  o 34.45513 1.500656  167.6141       14.41130 23.78816      161.0  237.3782       23.49216 125.5188       18.24833 40.83167 2.065991 29.61131 2.221947 11.22037       3.034035 0.10 
1 1 1 -2  31 8  o 24.87793 1.504087  87.59448       10.40554 18.36329      65.8   99.01898       17.04198 80.80357       13.13909 26.22130 2.351173 23.77155 1.996760 2.449751       3.084650 0.05 
1 1 1 -2  31 9  o 7.266418 2.540385  6.840430       6.352540 28.71237      -89.2  12.78176       10.05263 2.890538       8.196541 9.557105 3.199659 6.770394 2.756605 2.786711       4.223351 0.02 
1 1 1 -2  31 10 o 15.24059 1.760218  33.38049       7.357554 8.238161      -88.6  36.41836       13.23586 32.02200       8.851063 15.50179 3.163264 14.80626 2.206951 0.6955233      3.857055 0.02 
1 1 1 -2  31 11 o 18.62168 2.630875  51.23665       13.30684 14.23915      28.9   51.31418       15.50299 51.01967       25.93513 18.44156 3.120052 17.56106 5.029201 0.8805046      5.918410 0.03 
1 1 1 -2  31 12 o 14.22137 3.070849  30.98973       11.84381 8.174781      166.2  31.30031       13.80977 30.12589       23.03124 14.14761 3.510524 13.89007 4.838346 0.2575359      5.977739 0.02 
1 1 1 -2  31 13 o 8.914104 3.967731  -2.700137      19.91311 8.431819      -47.5  0.000000       0.000000 -2.700137      19.91311 ?        ?        8.914104 3.967731 ?              ?        0.01 
1 1 1 -2  31 14 o 7.256522 2.992832  3.480004       9.819900 2.455877      111.1  13.54183       11.41211 -25.22107      19.27422 9.704714 3.404049 6.883354 3.323617 2.821360       4.757519 0.00 
1 1 1 -2  31 15 o 32.55244 1.917152  153.6759       17.35896 14.65302      128.0  247.8817       26.00097 77.91892       23.31642 41.07112 2.274793 21.83133 3.968857 19.23978       4.574551 0.07 
1 1 1 -2  31 16 o 18.04193 2.568654  49.44674       12.58259 9.629659      -74.4  73.04679       16.94048 20.40557       18.79215 21.79708 2.849934 11.51518 4.319128 10.28189       5.174649 0.03 
1 1 1 -2  31 17 o 7.955722 3.137379  7.173890       10.27085 10.16636      87.1   15.13262       12.97975 -6.156104      16.79807 9.979327 3.615970 7.597826 3.485497 2.381501       5.022343 0.01 
1 1 1 -2  31 18 o 6.548453 3.051128  -8.238532      13.62811 14.54747      -75.8  -8.238532      13.62811 0.000000       0.000000 6.548453 3.051128 ?        ?        ?              ?        0.01 
1 1 1 -2  31 19 o 8.584863 3.611499  7.050867       14.71667 16.61504      149.7  9.189572       17.37937 1.630901       27.66665 9.271929 3.913906 9.808372 4.489696 -0.5364428     5.956176 0.02 
1 1 1 -2  31 20 o 13.86924 5.441050  45.05029       30.75162 12.23781      -2.9   0.000000       0.000000 45.05029       30.75162 ?        ?        13.86924 5.441050 ?              ?        0.03 
1 1 1 -2  31 21 o 9.223703 4.314101  -1.944095      27.67253 2.172312      -69.2  0.000000       0.000000 -1.944095      27.67253 ?        ?        9.223703 4.314101 ?              ?        0.00 
1 1 1 -2  32 1  f 22.08784 1.337404  68.92144       8.214612 18.31842      9.7    86.90668       9.988420 31.33425       14.43972 24.78982 1.448468 14.31256 3.611597 10.47726       3.891232 0.05 
1 1 1 -2  32 2  f 11.11920 1.805030  17.94436       5.415374 33.56090      120.7  19.37174       5.722671 5.714314       16.75111 11.55631 1.833586 9.495497 3.911813 2.060812       4.320222 0.04 
1 1 1 -2  32 3  o 27.62065 1.243117  107.5175       9.568465 16.15043      -67.0  128.2092       11.98142 71.08534       15.89840 30.12585 1.427564 22.08081 2.628620 8.045038       2.991251 0.05 
1 1 1 -2  32 4  o 26.23177 1.599565  97.60161       11.66731 11.34103      164.6  167.4442       17.55041 42.29087       15.61823 34.30941 1.837598 16.67262 3.466073 17.63679       3.923064 0.04 
1 1 1 -2  32 5  o 15.95746 1.477059  36.24214       6.510534 33.64655      129.4  47.24380       7.571150 5.018838       12.75475 18.23203 1.499576 8.442516 3.438226 9.789511       3.751017 0.07 
1 1 1 -2  32 6  o 27.35334 1.455823  105.9460       11.08569 14.66548      -46.9  143.9738       18.32749 84.00586       13.92103 31.68910 2.081582 24.17167 2.081618 7.517427       2.943827 0.05 
1 1 1 -2  32 7  o 24.51441 1.628600  85.54253       11.09116 10.57875      -95.3  135.8002       17.90776 54.26686       14.12679 30.73964 2.097694 19.15595 2.715570 11.58368       3.431420 0.04 
1 1 1 -2  32 8  f 27.64964 1.490555  108.5173       11.47202 18.88988      -128.4 141.9877       19.16225 89.81944       14.32231 31.35938 2.201077 24.95883 2.072577 6.400551       3.023295 0.07 
1 1 1 -2  32 9  o 15.72638 1.983659  35.94661       8.522272 7.460366      -74.3  33.87843       12.43254 37.77980       11.70496 14.87651 3.092242 15.86715 2.739329 -0.9906406     4.131087 0.02 
1 1 1 -2  32 10 o 12.76362 2.073586  24.00871       7.140903 10.36741      33.2   28.32115       12.74851 22.03706       8.620109 13.43696 3.395095 12.04718 2.634594 1.389774       4.297413 0.02 
1 1 1 -2  32 11 o 32.43103 1.905407  151.7327       17.18865 13.28766      -174.6 197.0831       24.45482 107.4522       24.16461 36.64368 2.401903 26.40389 3.351053 10.23979       4.122947 0.06 
1 1 1 -2  32 12 o 29.98507 1.939097  130.3658       16.15774 16.68664      45.8   171.9703       22.50762 86.12601       23.20953 34.15421 2.373476 23.24843 3.696882 10.90578       4.393213 0.08 
1 1 1 -2  32 13 f 27.07437 2.072912  107.2795       15.56090 14.42614      -94.4  181.9008       22.34801 37.05209       21.68007 35.12399 2.289803 14.56365 4.689677 20.56035       5.218838 0.06 
1 1 1 -2  32 14 o 8.843281 3.172523  11.12154       9.961504 15.54760      115.5  22.64928       12.46149 -9.284680      16.57980 11.78006 3.518035 7.317294 3.394344 4.462770       4.888573 0.02 
1 1 1 -2  32 15 o 9.141221 3.796610  8.212389       15.95546 18.30949      -20.6  0.000000       0.000000 8.212389       15.95546 ?        ?        9.141221 3.796610 ?              ?        0.03 
1 1 1 -2  32 16 o 13.39950 3.094950  29.34009       11.35301 7.955218      172.1  40.44787       14.82087 13.56688       17.66118 15.50226 3.504505 10.03770 4.061234 5.464559       5.364250 0.02 
1 1 1 -2  32 17 o 21.87374 2.392207  73.41724       14.38140 19.58636      42.7   157.7620       23.72366 24.41388       18.08280 31.77220 2.698027 11.67547 4.262444 20.09673       5.044580 0.07 
1 1 1 -2  32 18 o 5.404676 2.583519  -11.52944      10.99504 15.16290      -103.5 -7.917699      15.68583 -15.01815      15.41635 6.971486 3.256548 6.327560 3.033889 0.6439257      4.450797 0.01 
1 1 1 -2  32 19 o 6.530213 2.965569  -2.584056      11.76912 14.41803      -139.2 14.85380       18.04878 -15.48341      15.52334 9.859976 4.061087 6.267437 3.015245 3.592538       5.058075 0.01 
1 1 1 -2  33 1  f 30.25857 1.232472  129.3010       10.39744 12.10570      -163.8 159.9747       13.51157 84.76416       16.28108 33.59678 1.442816 24.08170 2.454089 9.515078       2.846800 0.05 
1 1 1 -2  33 2  o 13.62030 1.577571  26.64873       5.892371 13.39961      5.2    32.52309       6.554071 1.883985       13.45699 15.06311 1.580876 8.050362 3.423093 7.012751       3.770509 0.03 
1 1 1 -2  33 3  o 22.65350 1.329074  72.73204       8.374968 10.70467      161.6  91.79597       10.10586 30.93090       14.96446 25.43180 1.428017 14.01576 3.748640 11.41604       4.011425 0.03 
1 1 1 -2  33 4  o 19.92417 2.957856  59.66671       15.96624 12.48669      7.8    0.000000       0.000000 59.66671       15.96624 ?        ?        19.92417 2.957856 ?              ?        0.03 
1 1 1 -2  33 5  o 21.77583 1.662764  67.86996       10.03967 10.63354      -75.8  93.99642       14.69918 45.02448       13.74526 25.48471 2.082587 17.23918 2.960426 8.245527       3.619570 0.03 
1 1 1 -2  33 6  o 14.88308 2.865189  33.72563       11.48168 11.32097      -174.5 0.000000       0.000000 33.72563       11.48168 ?        ?        14.88308 2.865189 ?              ?        0.03 
1 1 1 -2  33 7  o 15.54260 1.861248  35.11222       7.921843 8.385471      13.5   41.63190       11.50589 29.23620       10.92317 16.68181 2.549496 13.78461 2.926800 2.897205       3.881506 0.02 
1 1 1 -2  33 8  o 4.633110 2.129591  -4.222152      6.312893 14.72691      -46.7  3.223607       8.183720 -15.16337      9.920399 6.737823 2.750265 4.874741 2.361161 1.863082       3.624781 0.01 
1 1 1 -2  33 9  o 19.17137 2.306817  54.50699       12.10801 10.18360      173.5  77.19089       15.95183 23.67410       18.59768 22.71458 2.558019 12.23691 4.340841 10.47767       5.038488 0.03 
1 1 1 -2  33 10 o 3.247304 1.610633  -12.84264      5.550071 12.08270      164.1  -20.52949      8.806682 -7.778289      7.148252 4.046604 2.010787 4.501949 2.132245 -0.4553452     2.930824 0.00 
1 1 1 -2  33 11 o 9.820557 3.465769  14.38019       11.84266 7.877610      -35.7  14.38019       11.84266 0.000000       0.000000 9.820557 3.465769 ?        ?        ?              ?        0.01 
1 1 1 -2  33 12 o 5.346919 2.475267  -5.912236      8.749411 9.727524      -74.5  -5.362494      10.35753 -7.281876      16.34858 5.972010 2.738642 7.418035 3.415995 -1.446024      4.378263 0.01 
1 1 1 -2  33 13 o 7.322845 2.965214  5.083673       9.423570 4.340523      98.1   -6.724124      11.35295 31.24193       16.89775 6.091964 2.819971 13.29808 4.122391 -7.206117      4.994631 0.01 
1 1 1 -2  33 14 o 10.49909 3.269976  18.18601       10.61830 5.757958      -24.2  32.78989       13.52104 -5.312756      17.15136 13.89944 3.487850 7.653419 3.515046 6.246021       4.951833 0.01 
1 1 1 -2  33 15 o 15.26820 2.850014  37.55595       11.71051 5.432327      54.1   49.78640       16.37427 24.75073       16.75460 17.04287 3.554063 11.71300 4.123293 5.329868       5.443612 0.01 
1 1 1 -2  33 16 o 10.09828 3.450302  17.25961       11.69152 6.978957      77.3   35.71177       17.84285 3.376330       15.47700 13.64556 4.237092 8.120315 3.560989 5.525249       5.534762 0.01 
1 1 1 -2  33 17 o 8.033242 3.537981  3.521967       15.42866 13.84711      -60.8  0.000000       0.000000 3.521967       15.42866 ?        ?        8.033242 3.537981 ?              ?        0.02 
1 1 1 -2  33 18 o 17.65660 2.958829  51.99389       14.08020 28.60327      -179.5 82.59539       21.92085 30.50110       18.37099 21.24679 3.833809 12.23497 4.316704 9.011823       5.773390 0.09 
1 1 1 -2  33 19 f 11.43260 4.901042  29.27601       27.99081 16.33394      50.2   0.000000       0.000000 29.27601       27.99081 ?        ?        11.43260 4.901042 ?              ?        0.03 
1 1 1 -2  33 20 o 9.704161 4.444673  11.19669       27.16905 9.612215      -77.7  0.000000       0.000000 11.19669       27.16905 ?        ?        9.704161 4.444673 ?              ?        0.02 
1 1 1 -2  34 1  o 16.47356 1.989945  39.73249       8.973451 10.95275      -16.3  55.63014       11.70941 17.11047       13.96800 19.44064 2.194114 10.71762 3.765478 8.723022       4.358091 0.03 
1 1 1 -2  34 2  o 11.20846 1.878056  18.54261       5.673329 18.44782      29.9   22.19747       5.921759 -22.29576      19.79471 12.31949 1.771330 7.179773 3.441261 5.139719       3.870386 0.03 
1 1 1 -2  34 3  o 13.57315 1.623718  26.70190       6.035447 21.10532      -135.6 28.59236       6.664571 18.08317       14.23021 14.01562 1.739259 10.91376 3.803056 3.101862       4.181896 0.05 
1 1 1 -2  34 4  o 12.32071 1.645627  22.09776       5.523188 12.38860      10.6   20.77353       6.101798 28.10348       12.99447 11.85960 1.906095 13.20857 3.475050 -1.348971      3.963480 0.03 
1 1 1 -2  34 5  o 4.665399 2.060565  -1.242740      5.268649 6.880468      37.9   2.171352       5.992472 -12.86954      11.05856 5.747689 2.350642 5.450999 2.601627 0.2966905      3.506278 0.00 
1 1 1 -2  34 6  o 11.50022 2.265548  20.02034       7.020255 12.34583      -123.3 17.68210       9.134067 23.39508       10.97336 10.61026 2.966390 12.10549 3.197447 -1.495227      4.361552 0.02 
1 1 1 -2  34 7  o 13.18447 2.156222  26.03334       7.668386 13.18031      141.8  35.36802       10.52838 15.48591       11.19143 15.22284 2.566646 10.03708 3.376201 5.185758       4.241038 0.03 
1 1 1 -2  34 8  o 18.78996 4.178976  60.51737       21.37152 11.75613      98.3   0.000000       0.000000 60.51737       21.37152 ?        ?        18.78996 4.178976 ?              ?        0.04 
1 1 1 -2  34 9  o 16.33543 1.874096  39.29258       8.398580 5.910258      156.4  40.40968       13.52343 38.59122       10.71549 15.87463 3.160243 15.88568 2.496585 -0.1104927E-01 4.027415 0.02 
1 1 1 -2  34 10 o 11.35998 2.308159  19.86529       7.075637 0.9368662     177.2  34.27947       12.40606 12.91612       8.614007 14.53265 3.146783 9.107730 2.958017 5.424921       4.318809 0.00 
1 1 1 -2  34 11 o 7.337832 2.922137  5.803703       8.991848 9.384784      105.4  6.538882       10.32982 3.504385       18.26820 7.769127 3.119110 8.796919 3.862903 -1.027792      4.964964 0.01 
1 1 1 -2  34 12 o 12.90402 3.302187  28.13543       11.95329 11.20256      -23.3  30.88017       13.58726 18.73817       25.14093 13.34493 3.573215 11.15216 4.707507 2.192761       5.910033 0.03 
1 1 1 -2  34 13 o 9.152677 3.547870  12.32533       12.94946 8.747639      175.2  12.32533       12.94946 0.000000       0.000000 9.152677 3.547870 ?        ?        ?              ?        0.01 
1 1 1 -2  34 14 o 14.64853 3.001658  35.63174       11.87148 18.47521      -7.9   53.37667       17.64971 20.97101       16.04273 17.27434 3.763672 10.83190 4.004623 6.442437       5.495656 0.05 
1 1 1 -2  34 15 o 14.01213 3.295098  34.23495       12.68175 10.19258      -156.8 69.49471       20.35946 11.88123       16.21069 19.46416 3.880085 9.217149 3.827390 10.24701       5.450136 0.03 
1 1 1 -2  34 16 o 14.19458 3.335186  35.66449       13.00104 2.624768      82.1   73.27596       20.99746 12.28038       16.55644 19.78662 3.936801 9.216742 3.850799 10.56988       5.507000 0.01 
1 1 1 -2  34 17 o 8.115046 3.348436  8.602287       12.29957 11.55297      -80.5  6.955200       17.98274 10.05011       16.85992 8.590358 3.799877 8.839355 3.796776 -0.2489977     5.371646 0.02 
1 1 1 -2  34 18 o 13.42261 5.308072  50.68397       29.47439 8.184015      144.7  0.000000       0.000000 50.68397       29.47439 ?        ?        13.42261 5.308072 ?              ?        0.02 
1 1 1 -2  35 1  o 15.50966 3.225679  38.72235       13.52159 19.46626      77.9   0.000000       0.000000 38.72235       13.52159 ?        ?        15.50966 3.225679 ?              ?        0.06 
1 1 1 -2  35 2  o 19.62253 1.420495  55.34810       7.734912 26.55675      -147.8 65.07066       9.204358 31.97894       14.27003 21.22289 1.563280 13.81779 3.644607 7.405100       3.965729 0.10 
1 1 1 -2  35 3  o 11.90460 1.943796  21.16063       6.242223 13.06499      -6.9   21.90060       6.591196 14.72249       19.44178 12.08440 2.023709 10.56158 4.265403 1.522817       4.721129 0.03 
1 1 1 -2  35 4  o 17.44501 1.491984  43.98060       7.202126 17.40259      -41.1  53.84986       8.418536 17.03878       13.90937 19.27912 1.576686 10.43674 3.748266 8.842386       4.066379 0.06 
1 1 1 -2  35 5  o 16.06761 2.027044  38.46308       8.897552 16.49241      144.0  66.19090       12.71714 11.87477       12.45309 21.03119 2.196639 9.232429 3.504198 11.79876       4.135774 0.05 
1 1 1 -2  35 6  o 8.765500 2.863899  11.87755       8.068349 7.635087      66.5   9.065441       8.925406 24.44659       18.86962 8.099703 2.988344 11.89798 4.352536 -3.798281      5.279656 0.01 
1 1 1 -2  35 7  o 8.233645 2.715687  10.34749       7.247842 11.09433      66.8   16.17533       9.662058 2.848413       10.96023 9.987736 3.120577 7.245703 3.085392 2.742033       4.388353 0.02 
1 1 1 -2  35 8  o 15.10693 2.076849  34.45541       8.534060 9.795908      -69.9  44.49648       12.81700 26.45835       11.43830 16.69752 2.849595 12.57094 3.237246 4.126578       4.312766 0.03 
1 1 1 -2  35 9  o 15.74931 1.947482  37.21051       8.386919 8.392225      121.2  51.96348       14.15016 29.22100       10.41314 17.95134 2.921715 13.41064 2.866149 4.540693       4.092826 0.03 
1 1 1 -2  35 10 o 13.42899 2.594428  28.77310       9.381751 4.128832      -120.7 0.000000       0.000000 28.77310       9.381751 ?        ?        13.42899 2.594428 ?              ?        0.01 
1 1 1 -2  35 11 o 8.401674 3.301702  9.733441       11.34006 4.115246      152.1  20.58678       14.41773 -7.872683      18.36314 10.75222 3.821231 7.486408 3.505668 3.265808       5.185702 0.01 
1 1 1 -2  35 12 o 9.607137 3.472039  15.60083       11.95704 6.176611      -139.0 2.599129       16.08145 31.67510       17.88096 8.019407 3.567793 12.61001 4.267576 -4.590606      5.562495 0.01 
1 1 1 -2  35 13 o 14.50588 3.311957  37.04793       13.12666 2.636497      -39.2  27.61455       18.80203 46.01811       18.33460 11.64250 4.329564 15.22730 4.182161 -3.584800      6.019601 0.01 
1 1 1 -2  35 14 o 12.63350 3.942498  31.48952       15.42695 6.905872      162.9  52.86105       19.72326 -2.190449      24.75978 16.10165 4.302297 8.621812 4.047976 7.479840       5.907272 0.02 
1 1 1 -2  35 15 o 6.270600 3.021963  -14.15102      15.75139 6.782104      -14.5  -14.15102      15.75139 0.000000       0.000000 6.270600 3.021963 ?        ?        ?              ?        0.01 
1 1 1 -2  35 16 o 13.69721 3.476464  35.17479       13.32445 2.043411      -176.3 54.12146       20.10768 20.34169       17.79145 15.82724 4.392502 10.13597 4.085021 5.691273       5.998456 0.01 
1 1 1 -2  35 17 o 6.930730 3.456650  -37.88884      27.02952 2.546895      -60.0  0.000000       0.000000 -37.88884      27.02952 ?        ?        6.930730 3.456650 ?              ?        0.00 
1 1 1 -2  36 1  o 14.09590 2.325968  30.70951       8.841030 4.904334      153.7  55.70654       12.36008 4.521004       12.65122 19.02935 2.376464 7.821453 3.322137 11.20790       4.084627 0.01 
1 1 1 -2  36 2  f 3.839669 1.843156  -7.506352      5.727117 10.15189      -101.2 -12.65953      6.100919 30.72266       16.61706 3.487518 1.722318 12.91072 4.100330 -9.423199      4.447368 0.01 
1 1 1 -2  36 3  o 8.597218 2.221185  11.55569       5.372998 7.021910      117.9  15.46110       5.882280 -8.113453      13.20095 9.978233 2.171794 6.382206 2.983314 3.596027       3.690102 0.01 
1 1 1 -2  36 4  o 31.70008 1.629135  146.9569       14.38034 5.807395      -23.5  279.0101       23.94729 72.48347       17.98385 43.24472 1.987354 20.96296 3.169421 22.28176       3.740963 0.04 
1 1 1 -2  36 5  o 24.31028 1.877982  88.03070       12.65652 3.636517      118.4  113.6092       17.53621 60.22014       18.28533 27.19193 2.330719 18.56321 3.655794 8.628725       4.335560 0.02 
1 1 1 -2  36 6  o 21.72209 1.751961  69.92151       10.54241 9.457585      -92.3  170.6717       18.60757 22.29222       12.79393 33.73465 1.982998 11.20185 3.602165 22.53280       4.111918 0.04 
1 1 1 -2  36 7  o 20.18906 1.814482  60.80990       10.12574 7.682514      129.6  123.9217       18.00236 31.60305       12.24662 28.36669 2.290960 13.53291 3.274782 14.83378       3.996585 0.03 
1 1 1 -2  36 8  o 10.83792 2.708952  19.36623       8.179565 10.95052      32.8   30.88017       14.46543 13.95436       9.917288 12.90401 3.774186 9.178917 3.176184 3.725096       4.932811 0.02 
1 1 1 -2  36 9  o 14.80125 2.092602  33.78791       8.412493 1.076652      -40.4  70.43047       16.88703 21.69288       9.702058 20.51174 3.038489 11.24623 3.023041 9.265509       4.286163 0.00 
1 1 1 -2  36 10 o 6.327361 2.553946  4.222822       6.965801 4.577620      -162.7 22.47740       16.46407 0.2426691      7.687782 10.79992 4.044424 5.719954 2.509008 5.079967       4.759462 0.01 
1 1 1 -2  36 11 o 8.969118 3.527760  13.06584       12.95583 8.938542      42.8   41.05898       18.25059 -15.37168      18.39488 14.03569 4.272088 6.753860 3.257573 7.281830       5.372384 0.02 
1 1 1 -2  36 12 o 6.531638 3.161128  -16.16964      17.68935 10.70031      -90.6  0.000000       0.000000 -16.16964      17.68935 ?        ?        6.531638 3.161128 ?              ?        0.01 
1 1 1 -2  36 13 o 8.204633 3.378401  9.659243       12.48634 5.315876      98.0   14.85571       17.35529 4.083264       17.97787 9.344778 3.925989 8.140972 3.684381 1.203806       5.384055 0.01 
1 1 1 -2  36 14 o 7.993233 3.327105  8.865180       12.29167 4.430414      -133.4 27.59545       17.44244 -9.612108      17.32424 11.20861 4.169729 6.806342 3.250641 4.402272       5.287089 0.01 
1 1 1 -2  36 15 o 6.857873 3.077807  1.281881       12.24811 4.247664      126.9  16.51526       17.56966 -13.12005      17.08345 9.431698 3.955544 6.492579 3.133475 2.939119       5.046285 0.01 
1 1 1 -2  37 1  o 23.06443 1.805033  79.58416       11.53899 8.838772      12.6   200.7116       20.99694 27.17367       13.81159 36.30865 2.078516 12.07137 3.724404 24.23728       4.265140 0.05 
1 1 1 -2  37 2  o 20.83342 1.853861  65.27888       10.67809 12.79169      106.6  145.8071       17.56160 18.04368       13.45002 30.96623 2.041239 10.08361 3.676900 20.88263       4.205502 0.06 
1 1 1 -2  37 3  o 6.346549 2.662854  3.057185       7.967897 2.434942      -147.2 5.118050       9.174707 -3.267243      16.07230 7.037869 2.896744 7.336411 3.381509 -0.2985411     4.452609 0.00 
1 1 1 -2  37 4  o 4.427844 2.097434  -6.601849      6.921298 7.858996      -138.1 -6.496868      9.063293 -6.748730      10.72046 5.222823 2.451176 5.707742 2.674637 -0.4849195     3.627940 0.01 
1 1 1 -2  37 5  o 13.83261 2.430970  30.72610       9.052234 11.93662      11.6   58.47563       14.65845 13.61992       11.50898 18.71173 2.897485 9.036435 3.381999 9.675296       4.453464 0.04 
1 1 1 -2  37 6  o 8.362041 2.940942  11.46455       8.522094 8.859046      -155.1 22.17185       13.98388 5.138398       10.74874 10.76809 3.768797 7.290202 3.077732 3.477889       4.865826 0.02 
1 1 1 -2  37 7  o 11.20639 3.106530  22.28469       10.06381 13.69745      -15.4  52.38362       16.27771 3.660779       12.80422 16.88216 3.563179 7.410918 3.244715 9.471247       4.819173 0.04 
1 1 1 -2  37 8  o 14.71300 2.309255  34.59557       9.180329 3.313617      -169.1 97.41482       17.76294 11.70064       10.72354 24.35585 2.653203 8.483997 3.244149 15.87186       4.190941 0.01 
1 1 1 -2  37 9  o 10.03535 2.782845  17.36917       8.074368 8.962341      111.8  48.77425       16.56024 7.574837       9.248135 15.87414 3.787039 7.429095 2.961835 8.445042       4.807716 0.02 
1 1 1 -2  37 10 o 9.216694 2.701217  14.60232       7.403212 2.129377      -83.8  19.59373       15.52003 13.13204       8.423292 9.969707 3.878644 8.700570 2.929060 1.269136       4.860378 0.00 
1 1 1 -2  37 11 o 12.35022 3.639200  30.37114       13.40657 5.600802      14.1   49.44265       19.00884 11.49536       18.91104 14.94500 4.313581 8.870049 3.911326 6.074951       5.822840 0.02 
1 1 1 -2  37 12 o 7.424779 3.220810  5.566418       12.36990 7.694313      163.4  15.86213       16.74522 -6.800451      18.35239 9.253585 3.869910 7.114111 3.383025 2.139473       5.140142 0.01 
1 1 1 -2  38 1  o 8.341541 3.386828  10.56038       12.33210 8.330229      24.1   13.52846       13.76435 -1.516318      27.76468 8.956684 3.598899 8.726486 4.152978 0.2301979      5.495389 0.02 
1 1 1 -2  38 2  o 16.50453 2.284526  43.53414       10.25225 8.658584      52.8   119.6249       17.16986 1.372858       12.78079 27.49117 2.255246 7.031894 3.150885 20.45928       3.874818 0.04 
1 1 1 -2  38 3  o 12.82587 2.193935  26.25377       7.579411 3.199148      174.2  43.77636       9.773863 -0.1801501     12.00461 16.65875 2.150059 6.674834 3.016757 9.983917       3.704535 0.01 
1 1 1 -2  38 4  o 5.894680 2.588284  0.8748860      8.200116 12.18665      -125.5 14.43939       12.49782 -9.378807      10.86607 9.024451 3.488902 5.393172 2.575365 3.631279       4.336466 0.02 
1 1 1 -2  38 5  o 5.274065 2.521622  -9.380920      10.48647 3.711092      85.3   0.000000       0.000000 -9.380920      10.48647 ?        ?        5.274065 2.521622 ?              ?        0.00 
1 1 1 -2  38 6  o 12.02499 2.846888  25.35308       9.415478 7.487453      171.2  61.18743       16.64506 8.491928       11.41772 18.17172 3.403570 7.788296 3.221097 10.38343       4.686123 0.02 
1 1 1 -2  38 7  o 6.730628 2.765883  5.407935       8.347204 15.20440      36.1   9.178115       14.65791 3.598505       10.15458 8.191143 3.529501 6.744349 2.921945 1.446794       4.582046 0.02 
1 1 1 -2  38 8  o 15.26957 2.253647  37.77079       9.325811 9.607766      -58.4  105.6648       19.68718 18.12836       10.58925 24.58476 2.923382 9.745354 3.284139 14.83941       4.396786 0.04 
1 1 1 -2  38 9  o 10.46617 3.593288  22.35263       12.68434 5.009684      148.8  26.94615       15.99506 14.56886       20.82129 10.97528 4.008526 9.130089 4.060936 1.845187       5.706092 0.01 
1 1 1 -2  38 10 o 7.372965 3.339723  3.030726       14.81040 5.203655      -34.0  3.030726       14.81040 0.000000       0.000000 7.372965 3.339723 ?        ?        ?              ?        0.01 
1 1 1 -2  39 1  o 11.78132 3.406726  27.32622       11.84629 3.728980      0.6    31.64406       15.12755 20.48004       19.04844 12.01135 3.921290 9.723227 4.100610 2.288128       5.673757 0.01 
1 1 1 -2  39 2  o 8.176670 3.340817  11.09335       12.08991 1.659283      89.9   0.000000       0.000000 11.09335       12.08991 ?        ?        8.176670 3.340817 ?              ?        0.00 
1 1 1 -2  39 3  o 8.014301 3.283217  10.37852       11.71542 6.120629      -83.4  0.000000       0.000000 10.37852       11.71542 ?        ?        8.014301 3.283217 ?              ?        0.01 
1 1 1 -2  39 4  o 7.243538 2.870225  7.937788       8.633863 9.087739      163.1  13.82446       13.25029 3.594240       11.38185 8.671862 3.514415 6.884431 3.035130 1.787431       4.643611 0.02 
1 1 1 -2  39 5  o 7.388011 2.916769  8.512158       8.886169 2.387849      -3.8   27.69094       14.20292 -3.824478      11.39110 11.27315 3.803457 5.965382 2.782796 5.307767       4.712774 0.00 
1 1 1 -1  0  2  o 554.6719 6.655737  43026.05       1031.104 21.05274      0.0    43026.05       1031.104 43026.05       1031.104 554.6719 6.655737 554.6719 6.655737 0.000000       0.000000 0.13 
1 1 1 -1  0  3  o 542.6499 11.31605  41269.05       1713.954 45.75496      0.0    41269.05       1713.954 41269.05       1713.954 542.6499 11.31605 542.6499 11.31605 0.000000       0.000000 0.28 
1 1 1 -1  0  4  o 515.0540 7.588298  37114.72       1091.429 42.49561      180.0  37114.72       1091.429 37114.72       1091.429 515.0540 7.588298 515.0540 7.588298 0.000000       0.000000 0.24 
1 1 1 -1  0  5  o 64.59116 1.622418  583.9355       29.23662 51.37719      180.0  583.9355       29.23662 583.9355       29.23662 64.59116 1.622418 64.59116 1.622418 0.000000       0.000000 0.05 
1 1 1 -1  0  6  o 142.5519 2.454508  2841.563       97.69176 16.76357      0.0    2841.563       97.69176 2841.563       97.69176 142.5519 2.454508 142.5519 2.454508 0.000000       0.000000 0.04 
1 1 1 -1  0  7  o 134.0527 2.360182  2512.967       88.33406 203.2917      180.0  2512.967       88.33406 2512.967       88.33406 134.0527 2.360182 134.0527 2.360182 0.000000       0.000000 0.58 
1 1 1 -1  0  8  o 286.7327 6.190336  11513.70       495.3877 56.45687      0.0    11513.70       495.3877 11513.70       495.3877 286.7327 6.190336 286.7327 6.190336 0.000000       0.000000 0.56 
1 1 1 -1  0  9  o 127.1340 3.247082  2263.018       115.1662 69.61378      180.0  2263.018       115.1662 2263.018       115.1662 127.1340 3.247082 127.1340 3.247082 0.000000       0.000000 0.34 
1 1 1 -1  0  10 o 242.7642 3.779795  8241.588       256.2278 89.77469      0.0    8241.588       256.2278 8241.588       256.2278 242.7642 3.779795 242.7642 3.779795 0.000000       0.000000 0.55 
1 1 1 -1  0  11 o 185.9433 3.038551  4834.537       157.7598 66.00850      180.0  4834.537       157.7598 4834.537       157.7598 185.9433 3.038551 185.9433 3.038551 0.000000       0.000000 0.20 
1 1 1 -1  0  12 o 854.9879 12.51378  102397.1       2987.787 18.65866      0.0    102397.1       2987.787 102397.1       2987.787 854.9879 12.51378 854.9879 12.51378 0.000000       0.000000 0.18 
1 1 1 -1  0  13 o 73.50911 1.865455  756.3483       38.25642 104.9924      0.0    756.3483       38.25642 756.3483       38.25642 73.50911 1.865455 73.50911 1.865455 0.000000       0.000000 0.09 
1 1 1 -1  0  14 o 128.0282 2.374468  2292.338       84.86838 51.04928      180.0  2292.338       84.86838 2292.338       84.86838 128.0282 2.374468 128.0282 2.374468 0.000000       0.000000 0.08 
1 1 1 -1  0  15 o 282.1538 6.160674  11145.13       485.1292 152.3058      0.0    11145.13       485.1292 11145.13       485.1292 282.1538 6.160674 282.1538 6.160674 0.000000       0.000000 0.53 
1 1 1 -1  0  16 o 572.0517 8.437657  45827.91       1347.892 198.8837      180.0  45827.91       1347.892 45827.91       1347.892 572.0517 8.437657 572.0517 8.437657 0.000000       0.000000 0.93 
1 1 1 -1  0  17 o 95.90283 2.120333  1286.934       56.75014 57.81836      180.0  1286.934       56.75014 1286.934       56.75014 95.90283 2.120333 95.90283 2.120333 0.000000       0.000000 0.10 
1 1 1 -1  0  18 o 212.0956 3.421359  6293.331       202.6219 72.03745      180.0  6293.331       202.6219 6293.331       202.6219 212.0956 3.421359 212.0956 3.421359 0.000000       0.000000 0.30 
1 1 1 -1  0  19 o 32.83537 3.028239  154.5345       27.20805 80.86909      0.0    154.5345       27.20805 154.5345       27.20805 32.83537 3.028239 32.83537 3.028239 0.000000       0.000000 0.07 
1 1 1 -1  0  20 o 130.1861 2.463839  2371.677       89.54404 60.36462      180.0  2371.677       89.54404 2371.677       89.54404 130.1861 2.463839 130.1861 2.463839 0.000000       0.000000 0.21 
1 1 1 -1  0  21 o 107.1717 2.274146  1607.691       68.02489 26.56938      0.0    1607.691       68.02489 1607.691       68.02489 107.1717 2.274146 107.1717 2.274146 0.000000       0.000000 0.08 
1 1 1 -1  0  22 o 51.65448 2.141475  374.8877       30.78418 79.62145      180.0  374.8877       30.78418 374.8877       30.78418 51.65448 2.141475 51.65448 2.141475 0.000000       0.000000 0.11 
1 1 1 -1  0  23 o 158.1846 2.807222  3503.267       123.9776 35.08458      180.0  3503.267       123.9776 3503.267       123.9776 158.1846 2.807222 158.1846 2.807222 0.000000       0.000000 0.14 
1 1 1 -1  0  24 o 130.5848 2.536300  2387.804       92.45589 5.005224      0.0    2387.804       92.45589 2387.804       92.45589 130.5848 2.536300 130.5848 2.536300 0.000000       0.000000 0.02 
1 1 1 -1  0  25 o 24.07676 3.873061  87.25682       24.03332 56.00760      180.0  87.25682       24.03332 87.25682       24.03332 24.07676 3.873061 24.07676 3.873061 0.000000       0.000000 0.03 
1 1 1 -1  0  26 o 89.50256 2.292722  1123.065       57.24706 7.298425      180.0  1123.065       57.24706 1123.065       57.24706 89.50256 2.292722 89.50256 2.292722 0.000000       0.000000 0.02 
1 1 1 -1  0  27 f 79.64231 2.248777  890.1309       49.94790 44.41991      0.0    890.1309       49.94790 890.1309       49.94790 79.64231 2.248777 79.64231 2.248777 0.000000       0.000000 0.11 
1 1 1 -1  0  28 o 82.81792 2.831231  966.3183       65.33669 21.41158      0.0    966.3183       65.33669 966.3183       65.33669 82.81792 2.831231 82.81792 2.831231 0.000000       0.000000 0.07 
1 1 1 -1  0  29 o 34.61868 2.515912  170.9296       24.03268 36.61029      0.0    170.9296       24.03268 170.9296       24.03268 34.61868 2.515912 34.61868 2.515912 0.000000       0.000000 0.06 
1 1 1 -1  0  30 o 23.29069 3.041219  80.31004       18.85707 33.56459      180.0  80.31004       18.85707 80.31004       18.85707 23.29069 3.041219 23.29069 3.041219 0.000000       0.000000 0.04 
1 1 1 -1  0  31 o 5.816296 3.732044  0.8933133      13.76464 13.27081      180.0  0.8933133      13.76464 0.8933133      13.76464 5.816296 3.732044 5.816296 3.732044 0.000000       0.000000 0.00 
1 1 1 -1  0  32 o 6.238021 3.973080  2.159641       15.24944 0.1057958E-02 180.0  2.159641       15.24944 2.159641       15.24944 6.238021 3.973080 6.238021 3.973080 0.000000       0.000000 0.00 
1 1 1 -1  0  33 o 4.996168 3.385432  -6.337561      14.06143 23.94276      180.0  -6.337561      14.06143 -6.337561      14.06143 4.996168 3.385432 4.996168 3.385432 0.000000       0.000000 0.01 
1 1 1 -1  0  34 o 11.30090 5.126076  27.80923       17.47000 4.347081      180.0  27.80923       17.47000 27.80923       17.47000 11.30090 5.126076 11.30090 5.126076 0.000000       0.000000 0.00 
1 1 1 -1  0  35 o 5.929487 4.031456  -8.425684      20.28605 2.075085      0.0    -8.425684      20.28605 -8.425684      20.28605 5.929487 4.031456 5.929487 4.031456 0.000000       0.000000 0.00 
1 1 1 -1  0  36 o 6.622957 4.200989  4.301772       16.84498 4.564440      180.0  4.301772       16.84498 4.301772       16.84498 6.622957 4.200989 6.622957 4.200989 0.000000       0.000000 0.00 
1 1 1 -1  1  1  o 744.9100 8.917583  77701.98       1855.931 26.62944      19.0   79883.59       3304.918 76697.10       2243.001 753.3985 15.70092 739.6502 10.85406 13.74829       19.08742 0.21 
1 1 1 -1  1  2  o 536.3528 6.446827  40237.24       966.0673 34.68994      -35.4  40237.24       966.0673 0.000000       0.000000 536.3528 6.446827 ?        ?        ?              ?        0.20 
1 1 1 -1  1  3  o 24.80666 1.361073  86.22771       9.397081 10.91731      48.2   86.22771       9.397081 0.000000       0.000000 24.80666 1.361073 ?        ?        ?              ?        0.00 
1 1 1 -1  1  4  o 224.3813 2.473613  7034.523       155.0705 64.60234      -20.9  6973.609       217.5263 7097.468       221.1236 223.3874 3.485318 225.3618 3.511915 -1.974442      4.947827 0.16 
1 1 1 -1  1  5  o 331.7889 4.068820  15385.86       377.1735 8.949890      3.4    15258.66       647.8801 15451.06       463.8880 330.2515 7.021647 332.4492 4.994327 -2.197723      8.616660 0.04 
1 1 1 -1  1  6  o 216.4561 2.405773  6546.467       145.4907 53.00310      157.0  6533.868       205.3519 6559.166       206.1603 216.2263 3.399222 216.6443 3.406019 -0.4180145     4.812034 0.20 
1 1 1 -1  1  7  o 213.6920 2.752532  6381.157       164.3355 99.25769      -1.5   6223.777       278.0996 6465.599       203.7063 210.9735 4.718040 215.0831 3.389904 -4.109558      5.809591 0.47 
1 1 1 -1  1  8  o 276.9152 3.455859  10719.45       267.3706 38.75594      -134.4 10774.64       465.5178 10692.28       326.6157 277.4350 6.005709 276.5170 4.227702 0.9179993      7.344522 0.39 
1 1 1 -1  1  9  o 246.3721 3.120720  8484.272       214.8114 82.07731      -150.6 8357.189       259.0942 8763.705       384.1948 244.4864 3.793082 250.2449 5.495097 -5.758560      6.677092 0.62 
1 1 1 -1  1  10 o 563.0123 6.771028  44374.70       1065.083 40.91134      149.4  44628.68       1312.700 43885.37       1822.101 564.3160 8.325921 558.7367 11.67224 5.579346       14.33744 0.54 
1 1 1 -1  1  11 o 476.5007 4.983155  31743.70       663.4052 191.1358      -19.5  31838.71       941.1589 31649.88       935.2620 477.0198 7.061804 475.6057 7.038424 1.414185       9.970381 0.81 
1 1 1 -1  1  12 o 567.0406 5.903517  44958.76       935.2675 214.7720      30.8   46047.31       1356.731 43973.06       1291.048 573.5818 8.466181 560.5419 8.243727 13.03986       11.81674 0.80 
1 1 1 -1  1  13 o 389.7545 4.117114  21230.91       448.3270 172.4007      79.8   21053.58       628.3522 21414.80       639.8647 388.0333 5.795933 391.3443 5.852190 -3.310974      8.236563 0.61 
1 1 1 -1  1  14 o 244.0468 3.118255  8322.632       212.6159 78.97940      -122.7 8293.834       259.2739 8381.761       371.5104 243.6058 3.809432 244.8357 5.431070 -1.229904      6.633875 0.23 
1 1 1 -1  1  15 o 289.6686 3.138407  11725.93       253.9929 218.2038      178.9  11735.97       359.4781 11715.92       358.9229 289.7379 4.440750 289.4905 4.437680 0.2474365      6.277999 0.65 
1 1 1 -1  1  16 o 112.4062 1.842679  1765.380       57.86962 111.0798      25.0   1796.092       102.3585 1750.952       70.15836 113.3126 3.236532 111.9411 2.243257 1.371513       3.937936 0.18 
1 1 1 -1  1  17 o 198.2769 2.288375  5494.217       126.7682 72.89364      -124.8 5453.036       177.8974 5536.700       180.6897 197.4920 3.224105 198.9999 3.249897 -1.507919      4.577847 0.25 
1 1 1 -1  1  18 o 88.98412 1.679626  1106.499       41.75764 73.09448      -134.6 1074.981       69.91560 1123.977       52.06368 87.63335 2.859405 89.67618 2.078007 -2.042831      3.534729 0.13 
1 1 1 -1  1  19 o 257.9360 2.848804  9307.089       205.2983 172.5919      31.9   9264.816       289.0205 9350.139       291.6690 257.1706 4.022504 258.3488 4.040853 -1.178162      5.701669 0.74 
1 1 1 -1  1  20 o 132.8756 2.019189  2468.590       74.96061 40.33653      -89.8  2462.289       92.39497 2480.726       128.2207 132.6757 2.492563 133.0462 3.452327 -0.3705444     4.258102 0.14 
1 1 1 -1  1  21 f 186.7553 2.209431  4878.095       115.2827 83.33061      76.6   5005.668       166.5260 4760.686       159.7537 189.0636 3.152559 184.3864 3.101066 4.677185       4.422131 0.39 
1 1 1 -1  1  22 o 71.52491 1.466964  715.0847       29.31485 37.63213      148.9  720.5822       41.73634 709.7318       41.18409 71.74714 2.084297 71.20528 2.072376 0.5418549      2.939224 0.07 
1 1 1 -1  1  23 o 117.0328 1.685018  1915.131       55.09641 93.13298      -104.2 1929.698       78.19948 1900.772       77.63970 117.4227 2.383641 116.5392 2.384520 0.8835068      3.371599 0.27 
1 1 1 -1  1  24 o 101.3349 1.620204  1435.965       45.87114 90.05078      166.4  1439.488       65.08852 1432.489       64.65682 101.4067 2.297349 101.1607 2.287661 0.2459717      3.242099 0.23 
1 1 1 -1  1  25 o 95.74462 1.897472  1282.805       50.75755 7.370955      5.5    1303.193       94.49420 1274.537       60.17587 96.23654 3.520358 95.40132 2.257653 0.8352203      4.182095 0.02 
1 1 1 -1  1  26 o 41.27555 2.219262  239.4037       25.49837 54.86494      -13.5  273.8539       56.41614 230.5597       28.58455 43.73901 4.689755 40.46609 2.541133 3.272923       5.333963 0.07 
1 1 1 -1  1  27 o 21.92941 2.613950  68.51975       15.70039 11.65705      49.2   71.61450       23.84334 66.15063       20.86160 22.16125 3.997964 21.35256 3.626513 0.8086834      5.397714 0.01 
1 1 1 -1  1  28 o 57.59525 1.583372  465.2185       25.45471 15.78208      -113.9 481.4453       36.43855 449.7528       35.57382 58.47943 2.234327 56.51444 2.257538 1.964989       3.176271 0.04 
1 1 1 -1  1  29 o 37.77097 1.792616  200.8265       18.86319 25.01164      102.1  209.6777       25.41953 189.9789       28.14069 38.48709 2.375546 36.53764 2.777471 1.949448       3.654800 0.04 
1 1 1 -1  1  30 f 18.63849 2.321012  49.86845       11.82531 38.32483      171.5  55.61945       17.04541 44.53226       16.41919 19.47211 3.247473 17.31336 3.514565 2.158752       4.785212 0.03 
1 1 1 -1  1  31 o 15.22061 2.786890  34.15491       11.41461 17.37565      -84.6  36.88693       15.83767 31.20180       16.46605 15.60706 3.690522 14.34557 3.972465 1.261494       5.422216 0.01 
1 1 1 -1  1  32 o 35.46868 1.666632  178.2512       16.46946 35.78637      49.3   175.4785       23.09767 181.1189       23.48995 34.93702 2.380530 35.49562 2.382423 -0.5586014     3.367916 0.07 
1 1 1 -1  1  33 o 21.60733 6.392684  83.60754       41.29995 29.60898      -128.3 83.60754       41.29995 0.000000       0.000000 21.60733 6.392684 ?        ?        ?              ?        0.04 
1 1 1 -1  1  34 o 23.93911 2.486223  84.31201       16.38683 4.390924      148.1  91.47559       26.53188 79.89408       20.83591 23.97684 4.108376 22.83478 3.366816 1.142052       5.311704 0.01 
1 1 1 -1  1  35 o 16.79848 2.898664  43.12386       13.11293 10.75389      -12.0  39.24722       18.78788 46.80593       18.31031 15.36271 4.239138 16.95647 3.940264 -1.593758      5.787570 0.01 
1 1 1 -1  1  36 o 7.890615 3.377092  2.183936       13.25005 2.152904      -158.0 -7.087430      16.76479 17.61335       21.62723 7.644996 3.497733 11.47830 4.544457 -3.833306      5.734652 0.00 
1 1 1 -1  2  1  o 198.9090 2.572275  5528.112       142.9495 16.09252      -59.3  5528.112       142.9495 0.000000       0.000000 198.9090 2.572275 ?        ?        ?              ?        0.04 
1 1 1 -1  2  2  o 709.8590 8.486088  70545.98       1683.025 83.29169      -118.2 0.000000       0.000000 70545.98       1683.025 ?        ?        709.8590 8.486088 ?              ?        0.56 
1 1 1 -1  2  3  o 365.2235 3.853074  18642.05       393.1668 81.12775      22.8   18574.56       553.8383 18710.62       558.2314 364.4805 5.438735 365.8115 5.461929 -1.331055      7.707951 0.34 
1 1 1 -1  2  4  o 248.5064 2.705618  8628.838       187.8516 40.60566      -87.6  8508.566       262.0060 8756.066       269.4760 246.7418 3.800648 250.3033 3.853388 -3.561417      5.412349 0.12 
1 1 1 -1  2  5  o 115.9807 1.505051  1879.240       48.76944 45.19253      103.2  1909.714       69.77281 1850.130       68.19505 116.9131 2.136054 115.0749 2.121102 1.838234       3.010282 0.08 
1 1 1 -1  2  6  o 135.8620 2.369447  2579.076       89.94061 109.6943      6.9    0.000000       0.000000 2579.076       89.94061 ?        ?        135.8620 2.369447 ?              ?        0.28 
1 1 1 -1  2  7  o 228.9019 2.527496  7321.600       161.6407 113.5494      -64.8  7166.303       223.9319 7490.540       233.5610 226.4297 3.539743 231.4927 3.611206 -5.062988      5.056737 0.56 
1 1 1 -1  2  8  o 160.9523 1.904129  3619.660       85.62576 30.77036      3.1    3649.478       121.9249 3590.642       120.2781 161.5965 2.700535 160.2890 2.685790 1.307510       3.808721 0.20 
1 1 1 -1  2  9  o 82.20301 1.296111  944.0587       29.76739 70.00028      176.2  927.0691       41.68062 961.7454       42.52703 81.45598 1.831472 82.96536 1.834668 -1.509384      2.592354 0.21 
1 1 1 -1  2  10 o 252.9607 3.194792  8942.979       225.7909 167.3575      126.1  8776.067       271.4792 9317.523       406.6721 250.5622 3.878021 258.0806 5.639987 -7.518417      6.844597 0.73 
1 1 1 -1  2  11 o 287.8329 3.592088  11578.12       288.8672 76.97715      -85.9  11242.97       343.4537 12388.35       534.0168 283.6101 4.334466 297.6012 6.422579 -13.99103      7.748362 0.33 
1 1 1 -1  2  12 o 402.7516 4.903937  22674.36       551.8143 270.5761      -63.8  22142.09       658.5602 23928.79       1011.004 397.9375 5.923382 413.4516 8.752203 -15.51413      10.56823 0.77 
1 1 1 -1  2  13 o 93.51822 1.421962  1221.794       37.15311 50.29425      36.7   1244.094       52.95779 1200.181       52.13670 94.36509 2.008666 92.68472 2.013374 1.680374       2.844014 0.06 
1 1 1 -1  2  14 f 198.4838 2.276319  5504.313       126.2318 33.01338      87.7   5549.382       179.6316 5460.344       177.4264 199.2780 3.226358 197.6731 3.212623 1.604874       4.553058 0.08 
1 1 1 -1  2  15 o 116.3933 1.608026  1892.697       52.29160 118.1284      -80.5  1885.155       73.66492 1900.358       74.24142 116.1554 2.269920 116.6227 2.278517 -0.4673233     3.216237 0.19 
1 1 1 -1  2  16 o 214.4160 2.429519  6424.423       145.5420 142.2130      -15.2  6489.159       207.7673 6362.050       203.9410 215.4585 3.451459 213.3391 3.421554 2.119446       4.860000 0.42 
1 1 1 -1  2  17 o 141.0340 2.545423  2780.090       100.2985 48.24412      84.5   0.000000       0.000000 2780.090       100.2985 ?        ?        141.0340 2.545423 ?              ?        0.12 
1 1 1 -1  2  18 o 397.1725 4.210145  22084.02       467.1830 68.73048      112.9  21969.73       657.1680 22200.79       664.2825 395.7192 5.943995 397.7852 5.977139 -2.065948      8.429547 0.49 
1 1 1 -1  2  19 o 162.0778 1.981479  3672.227       89.72717 77.45089      -61.4  3672.547       126.8849 3671.908       126.9018 162.0286 2.802898 162.0145 2.803518 0.1416016E-01  3.964335 0.31 
1 1 1 -1  2  20 o 215.0206 2.457304  6467.041       147.6216 49.01346      56.3   6497.952       209.5902 6436.609       207.9564 215.3928 3.482802 214.3755 3.472054 1.017365       4.917831 0.27 
1 1 1 -1  2  21 o 131.7692 1.759260  2427.413       64.76717 79.61634      -177.7 2394.225       90.49173 2462.271       92.73881 130.8159 2.475925 132.6597 2.502141 -1.843796      3.520073 0.28 
1 1 1 -1  2  22 o 53.70153 1.529150  403.4526       22.91950 115.9157      101.6  385.9717       31.42376 423.3224       33.50212 52.48590 2.147449 54.96807 2.185838 -2.482166      3.064216 0.16 
1 1 1 -1  2  23 o 17.37640 2.836390  43.38106       13.29550 61.00467      -29.5  38.99353       19.31392 47.33294       18.32999 16.35244 4.204280 18.03334 3.760077 -1.680906      5.640404 0.03 
1 1 1 -1  2  24 o 74.75372 1.540045  781.3632       32.16452 4.813320      -54.1  772.2161       45.31994 790.6469       45.65695 74.24756 2.187107 75.13004 2.177413 -0.8824844     3.086189 0.01 
1 1 1 -1  2  25 f 106.9466 1.669048  1599.931       49.87084 60.52435      40.6   1616.819       71.09859 1583.575       69.97097 107.4361 2.368646 106.3274 2.355385 1.108650       3.340407 0.16 
1 1 1 -1  2  26 f 62.31526 1.752141  543.9361       30.47494 45.86026      -53.8  548.2806       48.30632 541.0638       39.27741 62.43669 2.776135 62.09357 2.267857 0.3431168      3.584703 0.08 
1 1 1 -1  2  27 o 37.52107 3.861520  201.2983       39.90304 10.70342      -3.0   166.6995       56.52891 235.6595       56.33444 33.46683 6.276185 40.30434 5.118033 -6.837505      8.098441 0.01 
1 1 1 -1  2  28 o 37.37793 1.763757  196.3810       18.36700 39.39508      172.1  184.6549       26.31181 207.5252       25.65053 36.10438 2.626396 38.32637 2.407618 -2.221989      3.562945 0.06 
1 1 1 -1  2  29 o 65.05824 1.703682  594.6342       30.94053 19.47488      138.9  571.3882       48.17525 610.9548       40.36621 63.49401 2.722013 65.82251 2.198074 -2.328499      3.498698 0.06 
1 1 1 -1  2  30 o 50.05719 1.690094  352.8205       23.60288 12.67220      -64.5  369.1114       31.67536 332.4822       35.39206 51.05457 2.225979 48.31927 2.631582 2.735291       3.446768 0.03 
1 1 1 -1  2  31 o 21.50761 2.166456  66.26594       12.84105 17.88489      53.4   51.35018       18.10173 81.37530       18.21882 18.48069 3.635404 23.67188 2.809439 -5.191193      4.594465 0.02 
1 1 1 -1  2  32 o 9.726502 3.227732  13.32153       10.23404 12.92956      142.8  11.69567       14.16979 15.09446       14.79679 9.972352 3.748379 10.72878 3.864370 -0.7564287     5.383651 0.01 
1 1 1 -1  2  33 o 6.190940 2.799970  -4.802146      10.36217 4.584857      159.6  7.420705       14.15760 -18.90465      15.20727 9.114225 3.654166 6.341118 3.033106 2.773107       4.748964 0.00 
1 1 1 -1  2  34 o 16.00238 3.723831  40.62604       16.33508 13.68323      -2.4   -15.28922      32.04364 60.25883       18.98750 10.17574 4.719816 19.65318 3.590247 -9.477443      5.930138 0.01 
1 1 1 -1  2  35 o 11.44529 3.530964  20.55237       12.41443 4.612740      14.2   24.08416       17.64488 17.09034       17.46974 12.35723 4.238212 11.07802 4.162441 1.279218       5.940400 0.00 
1 1 1 -1  2  36 o 10.93081 3.566189  18.68527       12.51280 2.363805      -146.8 18.51229       17.44242 18.86868       17.96048 11.22098 4.170609 11.32621 4.227719 -0.1052370     5.938652 0.00 
1 1 1 -1  3  1  o 648.6468 7.763570  58883.16       1406.956 75.90095      33.8   58476.02       1710.118 59736.04       2475.117 646.1121 9.473433 652.1011 13.58533 -5.989014      16.56222 0.50 
1 1 1 -1  3  2  o 575.7490 8.471856  46408.02       1362.770 47.85365      43.1   46408.02       1362.770 0.000000       0.000000 575.7490 8.471856 ?        ?        ?              ?        0.32 
1 1 1 -1  3  3  o 325.6731 3.101481  14820.80       282.2032 81.94950      -174.2 14478.76       355.2158 15406.08       464.6679 321.8640 3.950108 331.9634 5.010046 -10.09940      6.379961 0.29 
1 1 1 -1  3  4  o 33.90233 1.422876  160.8536       13.44747 28.79481      -153.7 0.000000       0.000000 160.8536       13.44747 ?        ?        33.90233 1.422876 ?              ?        0.01 
1 1 1 -1  3  5  o 45.25086 1.227845  286.2697       15.50885 80.64483      169.5  279.0101       26.99448 289.8466       18.94811 44.63475 2.171180 45.52446 1.491754 -0.8897133     2.634265 0.06 
1 1 1 -1  3  6  o 593.2776 6.162152  49241.93       1021.413 84.02822      -38.6  49712.13       1459.055 48790.05       1430.363 595.6555 8.767298 590.1238 8.675457 5.531738       12.33406 0.72 
1 1 1 -1  3  7  o 198.7559 2.589836  5520.348       143.8147 63.20620      -150.2 5710.063       256.5446 5433.408       173.6686 202.0721 4.544079 197.1687 3.152627 4.903366       5.530615 0.39 
1 1 1 -1  3  8  o 314.8599 3.365745  13858.47       296.0802 117.6412      -12.4  13659.45       412.6020 14069.75       425.1199 312.4862 4.725956 317.1380 4.797913 -4.651794      6.734585 0.82 
1 1 1 -1  3  9  o 260.1370 2.833001  9457.577       205.9016 17.86723      80.6   9446.384       290.8617 9468.820       291.5170 259.9248 4.005236 260.2330 4.009504 -0.3082275     5.667277 0.16 
1 1 1 -1  3  10 f 126.7611 1.628705  2244.915       57.68184 167.3963      -88.4  2147.876       78.88305 2356.428       84.56154 123.9847 2.277220 129.8638 2.330632 -5.879181      3.258462 0.46 
1 1 1 -1  3  11 o 253.4066 3.209041  8973.277       227.1978 154.5052      132.6  8790.187       272.3776 9392.003       411.9106 250.7899 3.887321 259.1659 5.688717 -8.375931      6.890049 0.50 
1 1 1 -1  3  12 o 541.8997 6.517679  41069.01       986.7855 202.4924      -48.5  40637.55       1194.814 41994.74       1750.146 538.8975 7.935664 547.3233 11.44510 -8.425842      13.92713 0.77 
1 1 1 -1  3  13 f 304.1484 3.780648  12928.00       321.2644 202.4542      -9.7   12355.89       530.8876 13258.56       403.5404 297.2284 6.392951 307.9781 4.689823 -10.74963      7.928699 0.58 
1 1 1 -1  3  14 o 615.5414 6.400069  53000.88       1100.659 78.31855      -22.8  51956.50       1522.925 54142.91       1592.541 609.0533 8.949780 621.6956 9.168578 -12.64227      12.81255 0.52 
1 1 1 -1  3  15 o 290.3407 3.145425  11780.72       255.1515 75.63110      -40.5  11602.27       355.1262 11971.14       366.8359 288.0769 4.412284 292.6166 4.487062 -4.539673      6.293010 0.30 
1 1 1 -1  3  16 o 50.48709 1.603039  356.4866       22.58315 116.5899      -135.9 315.2948       36.86967 381.2198       28.56961 47.41524 2.795580 52.19665 1.962570 -4.781410      3.415692 0.09 
1 1 1 -1  3  17 o 259.6378 2.859106  9423.718       207.4001 88.54479      57.1   9296.361       289.4023 9558.188       297.3764 257.7891 4.018154 261.3892 4.072002 -3.600128      5.720731 0.40 
1 1 1 -1  3  18 o 303.5145 3.796668  12892.75       321.9532 80.71325      113.9  13301.20       575.6222 12706.81       388.3839 307.6832 6.696115 301.1844 4.615491 6.498779       8.132694 0.46 
1 1 1 -1  3  19 o 65.34702 1.393067  596.7424       25.43364 88.10107      -28.9  605.6157       36.30365 588.1893       35.64265 65.78955 1.977314 64.83564 1.969924 0.9539108      2.791124 0.15 
1 1 1 -1  3  20 o 88.37608 1.482357  1091.590       36.60147 33.68519      150.2  1066.823       51.24947 1117.373       52.29082 87.34659 2.100065 89.39232 2.093700 -2.045731      2.965443 0.08 
1 1 1 -1  3  21 o 89.14211 1.771194  1110.943       44.11231 77.89113      -78.0  1125.918       53.35885 1078.610       78.40407 89.72510 2.128540 87.69812 3.205300 2.026978       3.847679 0.19 
1 1 1 -1  3  22 o 31.58258 1.800528  139.9219       15.82177 112.8697      -16.3  115.1032       22.35083 164.8499       22.39998 28.53145 2.841620 34.24429 2.355605 -5.712835      3.691026 0.09 
1 1 1 -1  3  23 o 51.36029 1.716145  369.2740       24.59133 77.76743      169.5  364.9529       31.86036 375.6419       38.67728 51.02062 2.240549 51.72385 2.685619 -0.7032280     3.497514 0.10 
1 1 1 -1  3  24 o 60.29617 1.865875  509.0797       31.39498 31.22841      -66.7  499.9647       59.57815 512.5837       36.93991 59.56193 3.596965 60.47671 2.189850 -0.9147797     4.211128 0.05 
1 1 1 -1  3  25 f 107.6577 1.890917  1621.943       56.87593 78.42056      -32.6  1583.922       93.94417 1643.944       71.46078 106.1728 3.170535 108.3322 2.361019 -2.159340      3.953062 0.21 
1 1 1 -1  3  26 o 121.5544 1.994193  2069.364       67.72496 53.49660      -169.1 2065.650       84.89283 2075.866       112.3205 121.3557 2.503802 121.4273 3.313890 -0.7158661E-01 4.153419 0.19 
1 1 1 -1  3  27 o 59.83619 1.601920  501.7003       26.75621 20.20855      171.0  477.7860       37.28813 527.0818       38.41502 58.29676 2.293844 61.24205 2.248945 -2.945293      3.212394 0.04 
1 1 1 -1  3  28 o 11.73987 4.056461  17.92656       16.17381 30.96439      91.0   5.234542       48.29127 19.53014       17.16517 15.26541 6.487529 12.18355 4.180153 3.081861       7.717624 0.01 
1 1 1 -1  3  29 o 65.72095 1.560106  605.9850       28.64632 52.97333      -48.8  606.2310       40.48812 605.7384       40.53594 65.55515 2.213775 65.52745 2.217340 0.2769470E-01  3.133273 0.16 
1 1 1 -1  3  30 o 30.57283 1.810906  132.0785       15.39900 15.45921      81.7   128.2625       22.06710 135.7005       21.49897 29.92734 2.667078 30.82932 2.517901 -0.9019794     3.667851 0.02 
1 1 1 -1  3  31 o 8.322703 3.217749  6.805928       10.63104 5.868706      -115.9 -0.6546158     14.27352 16.10085       15.93194 8.042511 3.474279 11.16252 4.011216 -3.120007      5.306643 0.00 
1 1 1 -1  3  32 o 6.828552 2.917094  0.3446321      9.852944 19.52083      -101.5 -9.154853      13.58255 10.89567       14.31459 6.768047 3.115574 9.841311 3.751839 -3.073265      4.876791 0.01 
1 1 1 -1  3  33 o 41.60241 2.319275  250.1570       26.85091 10.67048      132.7  250.1570       26.85091 0.000000       0.000000 41.60241 2.319275 ?        ?        ?              ?        0.03 
1 1 1 -1  3  34 o 5.666282 2.675569  -11.29238      11.09608 8.857708      -29.5  -1.189475      15.70340 -21.36657      15.68107 8.145682 3.579058 6.250232 3.012916 1.895450       4.678389 0.00 
1 1 1 -1  3  35 o 9.780732 3.771743  11.81800       14.57952 6.982913      -129.6 -8.545997      29.74891 18.25523       16.72588 10.10706 4.637282 11.20158 4.097833 -1.094521      6.188426 0.00 
1 1 1 -1  3  36 o 8.286653 3.530310  3.181666       14.36090 18.93850      86.4   5.434008       16.54975 -3.683850      28.89421 9.050501 3.819835 10.22332 4.644275 -1.172823      6.013354 0.01 
1 1 1 -1  4  1  o 116.8429 1.344607  1907.257       43.89433 101.1268      -70.8  1792.555       66.32355 1996.653       58.55217 113.2705 2.095753 119.5475 1.753039 -6.277016      2.732275 0.13 
1 1 1 -1  4  2  o 1014.263 12.12223  144351.7       3435.136 166.1271      -68.7  148609.6       4338.204 137194.3       5624.576 1027.848 15.10673 984.7606 20.44317 43.08710       25.41922 0.87 
1 1 1 -1  4  3  o 544.7173 11.35922  41612.80       1728.743 124.6370      90.9   41612.80       1728.743 0.000000       0.000000 544.7173 11.35922 ?        ?        ?              ?        0.68 
1 1 1 -1  4  4  o 395.1005 3.717645  21816.58       410.3801 156.9870      -83.1  21624.82       524.9312 22118.00       658.1288 393.3041 4.777086 397.6863 5.923243 -4.382172      7.609557 0.68 
1 1 1 -1  4  5  o 125.1408 1.581431  2187.850       55.29169 55.53343      -21.9  2172.185       77.78555 2203.848       78.60946 124.6864 2.232898 125.5918 2.240282 -0.9054031     3.163020 0.13 
1 1 1 -1  4  6  o 77.06037 1.415377  829.6234       30.47291 79.52657      -105.9 899.6691       54.42043 797.6290       36.77975 80.20392 2.431405 75.55814 1.742275 4.645782       2.991196 0.15 
1 1 1 -1  4  7  o 269.9548 2.924077  10185.34       220.5417 78.92828      133.8  9934.319       304.2221 10463.37       320.1751 266.5455 4.085156 273.5441 4.189376 -6.998627      5.851442 0.64 
1 1 1 -1  4  8  f 202.9999 2.289303  5758.531       129.8405 78.61886      -57.1  5631.007       179.9422 5897.048       187.5374 200.7085 3.208902 205.3927 3.268076 -4.684189      4.580106 0.55 
1 1 1 -1  4  9  o 227.6154 2.913742  7240.605       185.2949 108.2635      -115.1 6901.728       305.7880 7437.236       232.9300 222.1344 4.927126 230.6581 3.614482 -8.523621      6.110733 0.61 
1 1 1 -1  4  10 o 322.1413 3.978474  14505.38       358.0747 236.7899      34.9   14642.88       442.5172 14244.60       609.4214 323.6156 4.894292 319.0492 6.836743 4.566467       8.408041 0.80 
1 1 1 -1  4  11 o 178.6117 2.404396  4457.304       119.9849 207.3043      -57.5  4338.670       143.1103 4738.015       220.1389 176.2120 2.906862 184.1172 4.279487 -7.905182      5.173379 0.45 
1 1 1 -1  4  12 o 398.4355 4.203307  22187.34       467.9074 48.86385      -21.8  21879.73       651.9869 22514.03       671.9044 395.5718 5.899331 401.2586 5.993387 -5.686798      8.409684 0.22 
1 1 1 -1  4  13 o 249.6982 2.748984  8711.838       191.7779 58.15766      -129.1 8541.320       265.7010 8897.283       277.0870 247.2158 3.846859 252.3121 3.930676 -5.096359      5.499867 0.17 
1 1 1 -1  4  14 o 209.0754 4.715162  6111.104       275.4294 114.0821      25.9   0.000000       0.000000 6111.104       275.4294 ?        ?        209.0754 4.715162 ?              ?        0.29 
1 1 1 -1  4  15 o 203.3583 2.684344  5778.829       152.5144 23.18401      0.5    5480.896       250.8519 5953.540       192.0963 197.9896 4.534864 206.3921 3.331311 -8.402496      5.626955 0.07 
1 1 1 -1  4  16 o 223.4130 2.512600  6975.398       156.8349 43.49748      48.8   6911.324       219.8324 7041.817       223.8173 222.3414 3.538836 224.4291 3.569470 -2.087677      5.026378 0.16 
1 1 1 -1  4  17 o 172.1252 2.056523  4140.383       98.89828 13.83562      -107.2 4041.312       137.0370 4248.070       142.8720 170.0211 2.884856 174.3138 2.933625 -4.292694      4.114432 0.05 
1 1 1 -1  4  18 o 92.99079 1.485623  1208.350       38.59752 50.65706      82.8   1206.681       54.70374 1210.004       54.46730 92.91228 2.107332 93.04044 2.095334 -0.1281662     2.971746 0.10 
1 1 1 -1  4  19 o 42.78873 1.467150  256.1703       17.51345 50.89773      -155.8 256.9499       25.07529 255.4278       24.47128 42.81817 2.102504 42.69380 2.057603 0.1243706      2.941812 0.06 
1 1 1 -1  4  20 o 83.24846 2.180892  969.8240       50.68120 59.03500      -9.0   968.8010       70.75845 970.9017       72.62613 83.13499 3.051555 83.21786 3.129247 -0.8287811E-01 4.370832 0.13 
1 1 1 -1  4  21 o 120.2230 1.683074  2020.574       56.53295 60.07032      142.4  2027.806       80.09074 2013.393       79.80932 120.3938 2.381044 119.9651 2.381155 0.4286575      3.367384 0.20 
1 1 1 -1  4  22 o 72.66182 1.482850  738.0313       30.10332 40.09031      -41.1  726.2541       42.52535 749.8609       42.61986 72.02465 2.115567 73.18900 2.086406 -1.164352      2.971315 0.08 
1 1 1 -1  4  23 o 139.5207 1.843770  2722.497       71.87141 14.05567      156.7  2692.430       101.0398 2753.291       102.2541 138.6668 2.608011 140.2250 2.610023 -1.558228      3.689708 0.05 
1 1 1 -1  4  24 o 96.45954 2.112639  1302.213       56.93526 60.55500      -61.7  1282.568       81.06687 1321.335       79.98134 95.58615 3.039415 97.03442 2.953643 -1.448265      4.238165 0.15 
1 1 1 -1  4  25 o 49.49913 1.630773  343.1075       22.52209 20.88755      68.5   302.4446       31.21557 387.2587       32.52697 46.39899 2.416301 52.53919 2.220905 -6.140198      3.281909 0.03 
1 1 1 -1  4  26 o 102.4187 1.666044  1468.082       47.67342 36.62396      -159.5 1491.933       68.35377 1445.490       66.52425 103.1485 2.371858 101.5347 2.345064 1.613846       3.335422 0.11 
1 1 1 -1  4  27 o 63.47805 1.607840  564.6604       28.49230 25.35245      -68.2  567.2283       40.65918 562.1826       39.93887 63.51970 2.294847 63.24153 2.264039 0.2781677      3.223692 0.06 
1 1 1 -1  4  28 o 82.29070 1.943224  950.8840       44.67704 14.17906      -56.8  956.0305       51.80809 935.9538       88.24191 82.41013 2.252234 80.91808 3.914795 1.492043       4.516434 0.05 
1 1 1 -1  4  29 o 91.83440 1.951324  1186.399       50.06631 6.184192      -169.6 1244.183       96.15981 1164.909       58.64174 93.13565 3.702826 90.84245 2.312386 2.293198       4.365552 0.03 
1 1 1 -1  4  30 f 78.01752 1.615335  855.9806       35.20997 41.55002      145.3  820.2026       49.72795 891.9505       49.86115 76.05644 2.342999 79.36103 2.251040 -3.304588      3.249126 0.16 
1 1 1 -1  4  31 o 23.07500 2.119123  76.17871       13.50939 19.60093      -58.6  89.51270       19.76451 64.48660       18.50770 24.78679 2.909323 20.86403 3.283375 3.922758       4.386879 0.02 
1 1 1 -1  4  32 o 36.07221 1.848360  185.1371       18.56606 14.56690      7.4    155.0757       24.06301 229.3574       29.18472 32.68497 2.657986 39.79685 2.639718 -7.111877      3.746065 0.03 
1 1 1 -1  4  33 o 18.13894 2.539812  48.56191       12.51908 23.42563      75.6   56.02935       17.72599 41.13031       17.68340 19.11524 3.445833 16.11592 3.956908 2.999319       5.246988 0.03 
1 1 1 -1  4  34 o 23.42826 2.169533  79.96484       14.03965 18.14886      -93.7  83.33593       19.50504 76.34042       20.22465 23.47218 3.046057 22.27722 3.353324 1.194960       4.530259 0.03 
1 1 1 -1  4  35 o 27.70424 2.343119  113.0129       17.96651 5.017246      36.0   138.1400       21.82943 60.25167       31.63214 30.48038 2.587809 18.00110 5.649530 12.47928       6.214013 0.01 
1 1 1 -1  4  36 o 6.312036 2.992844  -14.01370      14.15771 13.10141      155.7  -15.56040      29.18678 -13.53778      16.18998 9.417996 4.413230 6.906335 3.252143 2.511661       5.482065 0.00 
1 1 1 -1  5  1  o 348.7287 3.303463  16994.21       321.8607 85.69023      -150.8 16764.33       501.1830 17155.55       419.8900 346.2779 5.180369 350.3402 4.289778 -4.062286      6.725951 0.39 
1 1 1 -1  5  2  o 441.1008 5.331624  27204.06       657.0648 124.2729      -4.4   26736.08       1116.643 27451.92       812.6467 436.9218 9.147445 443.0063 6.565700 -6.084564      11.25985 0.63 
1 1 1 -1  5  3  o 60.74393 2.186198  516.1973       37.04198 44.01279      112.9  0.000000       0.000000 516.1973       37.04198 ?        ?        60.74393 2.186198 ?              ?        0.04 
1 1 1 -1  5  4  o 247.3353 3.823154  8550.245       264.1914 42.47051      112.4  8433.323       368.4671 8673.948       379.0016 245.5763 5.370336 249.0515 5.446796 -3.475159      7.649058 0.20 
1 1 1 -1  5  5  o 624.6617 9.195965  54700.23       1604.919 99.98142      81.1   54700.23       1604.919 0.000000       0.000000 624.6617 9.195965 ?        ?        ?              ?        0.81 
1 1 1 -1  5  6  o 284.3884 3.062149  11303.53       243.3038 53.88397      -105.5 11190.38       340.6250 11421.40       347.6496 282.8943 4.309645 285.7968 4.353851 -2.902496      6.126096 0.48 
1 1 1 -1  5  7  o 207.9027 2.329444  6040.109       135.3079 84.99744      74.2   6025.282       190.8346 6055.099       191.8783 207.6131 3.289967 208.1257 3.299811 -0.5126343     4.659682 0.59 
1 1 1 -1  5  8  o 362.0015 4.429461  18327.58       447.9939 152.9862      -159.5 18079.69       541.3676 18866.12       797.9478 359.4449 5.390749 366.8377 7.785557 -7.392853      9.469692 0.87 
1 1 1 -1  5  9  o 357.9910 4.384843  17918.67       438.5681 59.63453      92.8   17692.43       529.7347 18411.61       781.9373 355.6494 5.331207 362.5484 7.719604 -6.899048      9.381580 0.51 
1 1 1 -1  5  10 o 415.4432 5.043802  24130.76       585.4375 130.7430      -176.7 24157.96       1014.926 24117.19       716.6875 415.3256 8.746511 415.2387 6.177619 0.8685303E-01  10.70815 0.66 
1 1 1 -1  5  11 o 543.4398 5.662984  41292.07       859.8202 58.91798      179.4  40642.86       1195.520 41987.68       1237.505 538.9215 7.940001 547.7474 8.086412 -8.825867      11.33286 0.36 
1 1 1 -1  5  13 o 328.9864 4.064616  15127.25       373.6012 116.4289      -8.1   14301.89       610.5806 15621.19       472.3438 319.7355 6.835043 334.2673 5.057706 -14.53174      8.502835 0.43 
1 1 1 -1  5  14 o 329.6069 3.529182  15183.46       324.9983 133.4127      -153.8 14579.22       440.3738 15906.21       481.6255 322.9148 4.881156 337.2764 5.111081 -14.36160      7.067449 0.52 
1 1 1 -1  5  15 o 223.9564 2.898156  7009.365       181.3410 101.4173      17.7   6820.317       216.7925 7449.818       330.9086 220.8952 3.512750 230.7887 5.131955 -9.893463      6.219033 0.31 
1 1 1 -1  5  16 o 155.9260 1.915908  3397.254       83.46494 106.1787      -15.4  3330.892       116.0140 3468.457       120.1702 154.3766 2.689787 157.5310 2.730361 -3.154388      3.832730 0.28 
1 1 1 -1  5  17 o 210.3835 2.396152  6186.685       140.8435 127.3216      53.9   6113.776       196.9604 6262.979       201.4823 209.0804 3.371745 211.6136 3.407866 -2.533203      4.793977 0.48 
1 1 1 -1  5  18 o 104.7294 1.546844  1532.760       45.26119 18.27059      -63.8  1481.747       62.77721 1587.983       65.31625 102.9536 2.182478 106.5800 2.193486 -3.626427      3.094283 0.04 
1 1 1 -1  5  19 o 64.18515 1.665948  576.2166       29.84967 88.79450      -104.6 567.8766       35.24833 597.3604       56.12436 63.70216 1.982908 65.25703 3.087068 -1.554871      3.669049 0.16 
1 1 1 -1  5  20 o 85.63505 1.474178  1024.949       35.27056 107.5489      -171.5 991.5183       49.27919 1060.062       50.50356 84.20530 2.094659 87.06802 2.076120 -2.862717      2.949215 0.25 
1 1 1 -1  5  21 o 37.33733 1.950060  195.4720       20.27188 27.08606      -99.1  187.9164       38.72435 198.3242       23.79243 36.40245 3.866600 37.58438 2.276469 -1.181927      4.486971 0.03 
1 1 1 -1  5  22 o 59.88847 1.476081  501.3666       24.69813 66.72521      -152.5 481.1022       34.74462 522.0656       35.11519 58.60647 2.125451 61.05834 2.061401 -2.451870      2.960897 0.10 
1 1 1 -1  5  23 f 88.13964 1.747443  1086.415       43.03136 75.02528      45.0   1078.037       72.46029 1090.979       53.48384 87.66031 2.962858 88.29873 2.167990 -0.6384201     3.671336 0.17 
1 1 1 -1  5  24 o 70.36822 1.546164  692.4476       30.39786 42.67211      81.9   670.7968       42.80060 714.4840       43.18003 69.18603 2.217082 71.41063 2.166766 -2.224602      3.100052 0.08 
1 1 1 -1  5  25 o 103.4986 1.847441  1499.107       53.42148 74.65610      152.4  1475.805       66.82111 1540.380       88.93118 102.6365 2.330241 104.7089 3.043132 -2.072327      3.832842 0.21 
1 1 1 -1  5  26 f 57.38366 1.601102  461.1954       25.64444 21.31705      -99.2  438.6502       35.83183 484.8693       36.71783 55.88432 2.299837 58.76731 2.240405 -2.882992      3.210711 0.04 
1 1 1 -1  5  27 o 40.41520 1.745913  229.3156       19.66765 32.59651      -49.1  232.9663       28.85555 226.1480       26.87812 40.62206 2.555422 40.04377 2.413648 0.5782928      3.515093 0.05 
1 1 1 -1  5  28 o 18.06529 2.675766  47.02392       13.09751 17.05045      32.7   41.93695       19.45679 51.23914       17.71136 16.79321 4.166866 18.69447 3.520123 -1.901255      5.454727 0.01 
1 1 1 -1  5  29 o 29.61439 1.916700  123.8879       15.77352 16.52985      100.6  100.0640       22.59054 146.5526       22.03413 26.34145 3.130731 32.10829 2.475320 -5.766838      3.991075 0.02 
1 1 1 -1  5  30 o 44.92953 2.013400  285.6207       25.20972 17.76040      79.2   279.3920       58.20073 287.0592       27.96975 43.11813 4.919123 44.97749 2.232762 -1.859352      5.402128 0.04 
1 1 1 -1  5  31 o 22.50153 2.166340  72.60332       13.45100 31.00128      -79.6  70.83082       19.63354 74.17117       18.46534 21.85364 3.319909 22.48240 3.015692 -0.6287594     4.485108 0.04 
1 1 1 -1  5  32 o 14.14289 2.912898  30.05226       11.12658 19.76134      84.9   25.00849       15.91146 34.87876       15.56497 12.83950 4.003493 15.02195 3.726633 -2.182446      5.469529 0.02 
1 1 1 -1  5  33 o 43.98441 1.770980  276.0286       21.71873 4.275106      92.9   238.9220       27.26131 340.5031       35.93483 40.55031 2.417226 48.22662 2.677478 -7.676315      3.607197 0.01 
1 1 1 -1  5  34 o 19.44362 3.626926  59.48244       18.97818 10.03070      169.7  59.48244       18.97818 0.000000       0.000000 19.44362 3.626926 ?        ?        ?              ?        0.01 
1 1 1 -1  5  35 o 14.26712 3.394033  32.42807       13.33123 4.688136      -170.7 8.966770       18.37422 58.50589       19.37173 9.902153 4.089891 19.05291 3.772640 -9.150759      5.564173 0.00 
1 1 1 -1  6  1  o 265.5348 2.887280  9852.481       214.2008 93.08202      120.1  11523.25       497.3870 9472.065       237.3369 287.0223 6.202516 260.3479 3.262875 26.67447       7.008391 0.39 
1 1 1 -1  6  2  f 741.3978 7.672695  76944.07       1589.315 193.3786      -152.8 78166.40       2285.819 75800.15       2211.296 746.4673 10.96024 735.1359 10.76635 11.33142       15.36363 0.90 
1 1 1 -1  6  3  o 727.3889 7.541082  74069.52       1532.538 139.1892      114.3  75749.11       2220.037 72540.46       2118.217 734.7639 10.81438 719.1115 10.54298 15.65240       15.10315 0.87 
1 1 1 -1  6  4  o 246.5497 5.394549  8502.073       371.5956 114.3367      -35.6  8502.073       371.5956 0.000000       0.000000 246.5497 5.394549 ?        ?        ?              ?        0.56 
1 1 1 -1  6  5  o 249.7602 2.453772  8716.843       171.2254 122.6990      120.2  8438.862       213.9959 9211.492       285.4609 245.7226 3.117091 256.6853 3.980474 -10.96274      5.055732 0.67 
1 1 1 -1  6  6  f 485.8457 7.196105  33076.82       976.8022 123.5003      -104.2 33076.82       976.8022 0.000000       0.000000 485.8457 7.196105 ?        ?        ?              ?        0.89 
1 1 1 -1  6  7  o 178.6969 2.384241  4462.375       119.0359 65.92268      154.8  4461.123       145.3512 4464.925       207.4303 178.6565 2.911983 178.6846 4.155031 -0.2804565E-01 5.073847 0.44 
1 1 1 -1  6  8  o 179.2134 2.068331  4487.648       103.5622 124.1887      98.5   4460.886       145.6373 4515.024       147.2949 178.6584 2.917685 179.7388 2.933154 -1.080414      4.137182 0.58 
1 1 1 -1  6  9  o 401.3415 4.225700  22517.02       473.8311 77.17450      175.2  22357.38       665.0797 22681.57       675.2325 399.7794 5.954461 402.6630 6.002067 -2.883575      8.454609 0.53 
1 1 1 -1  6  10 o 268.4264 2.916128  10067.97       218.6969 105.1336      -65.9  9971.115       306.2294 10168.78       312.4322 267.0989 4.103589 269.7320 4.145839 -2.633057      5.833303 0.38 
1 1 1 -1  6  11 o 236.9406 3.023999  7844.559       200.1852 112.7272      170.8  7554.853       333.3694 8007.935       250.3466 232.4694 5.132738 239.3792 3.743213 -6.909805      6.352688 0.30 
1 1 1 -1  6  12 o 325.8849 4.025382  14842.77       366.5069 93.44931      9.1    14229.32       608.2040 15192.54       459.2591 318.9380 6.825464 329.6606 4.986317 -10.72263      8.452829 0.34 
1 1 1 -1  6  13 o 128.0403 1.670054  2290.413       59.74313 89.99877      10.1   2252.314       83.36538 2330.638       85.66045 126.9652 2.350121 129.1537 2.373902 -2.188484      3.340432 0.15 
1 1 1 -1  6  14 o 191.6072 2.213966  5129.660       118.5206 261.6089      -131.6 5100.587       166.5547 5159.484       168.6925 191.0452 3.120398 192.1446 3.142366 -1.099335      4.428470 0.58 
1 1 1 -1  6  15 o 91.68368 1.677025  1174.435       42.95784 180.0370      -79.8  1145.259       72.90517 1189.953       53.16787 90.47852 2.887743 92.28388 2.062114 -1.805359      3.548433 0.25 
1 1 1 -1  6  16 o 120.2762 1.874009  2021.438       62.97416 20.64806      -115.6 1955.385       76.04270 2165.623       112.3499 118.2866 2.300972 124.4160 3.234850 -6.129433      3.969726 0.05 
1 1 1 -1  6  17 o 258.3784 2.844864  9334.591       205.3660 49.73088      166.2  9213.815       286.6615 9461.935       294.3539 256.5857 3.998768 260.0112 4.051978 -3.425476      5.692861 0.27 
1 1 1 -1  6  18 o 113.9485 1.874290  1814.896       59.67004 57.14224      71.1   1787.745       71.52294 1877.064       108.2266 113.0778 2.263899 115.7614 3.349779 -2.683601      4.043051 0.17 
1 1 1 -1  6  19 o 164.5374 2.004108  3785.132       92.12906 138.7986      164.9  3739.321       129.0738 3832.711       131.5416 163.4697 2.826116 165.4966 2.844875 -2.026871      4.010018 0.54 
1 1 1 -1  6  20 o 109.4612 1.599226  1674.829       48.90813 32.28944      -38.8  1609.165       67.43755 1747.687       71.03571 107.2614 2.250337 111.7813 2.274556 -4.519920      3.199628 0.10 
1 1 1 -1  6  21 o 29.76412 1.792491  124.3141       14.83691 38.27343      66.7   123.9885       21.42518 124.6142       20.56629 29.64976 2.613092 29.73721 2.498480 -0.8744621E-01 3.615336 0.03 
1 1 1 -1  6  22 o 135.8400 2.563416  2583.094       97.28764 67.68563      -2.1   0.000000       0.000000 2583.094       97.28764 ?        ?        135.8400 2.563416 ?              ?        0.24 
1 1 1 -1  6  23 o 127.6933 1.763397  2280.448       62.91136 26.17321      147.0  2311.342       89.70946 2250.551       88.24872 128.4803 2.499142 126.7804 2.491412 1.699936       3.528859 0.09 
1 1 1 -1  6  24 o 56.36478 1.583483  444.6701       24.91159 51.07060      -172.2 416.4664       34.80099 474.3098       35.67591 54.48738 2.291159 58.16351 2.199363 -3.676125      3.175942 0.08 
1 1 1 -1  6  25 o 62.01165 1.570255  538.2816       27.18347 29.97266      -96.9  560.4236       39.38159 518.1310       37.56889 63.21031 2.233457 60.77731 2.216174 2.433002       3.146388 0.05 
1 1 1 -1  6  26 o 23.70751 2.413159  79.66741       15.76134 9.615580      -145.9 66.28382       21.98331 93.82454       22.60967 21.35095 3.825755 25.61681 3.230777 -4.265860      5.007426 0.01 
1 1 1 -1  6  27 f 15.37741 3.212760  34.63170       13.35733 40.84118      104.9  39.32280       20.64959 31.25662       17.51524 16.32790 4.419511 14.61884 4.115169 1.709061       6.038765 0.02 
1 1 1 -1  6  28 o 55.66970 1.569777  434.8974       24.39124 7.569105      91.3   450.4308       35.28152 420.6767       33.75775 56.52505 2.238490 54.62819 2.216402 1.896858       3.150123 0.02 
1 1 1 -1  6  29 o 81.33460 1.592643  928.9123       36.19134 20.57617      34.3   916.3402       51.03680 941.6287       51.32903 80.53755 2.270428 81.64939 2.252238 -1.111839      3.198034 0.08 
1 1 1 -1  6  30 o 31.82014 1.883680  143.3497       16.67142 31.16281      10.9   128.8106       25.54031 154.1436       22.00632 29.81129 3.112230 32.86365 2.413574 -3.052362      3.938440 0.05 
1 1 1 -1  6  31 o 15.20735 2.831077  34.30581       11.58610 14.29468      -115.9 23.13618       17.72721 42.63498       15.30812 12.65955 4.249110 16.82635 3.373820 -4.166809      5.425642 0.01 
1 1 1 -1  6  32 o 7.661920 3.120081  3.982810       10.50253 17.57884      74.3   0.6363435      15.06555 7.146716       14.64885 8.342323 3.586251 9.217827 3.709628 -0.8755035     5.159703 0.01 
1 1 1 -1  6  33 o 35.82030 2.439312  187.0287       24.26657 12.14122      -71.2  187.0287       24.26657 0.000000       0.000000 35.82030 2.439312 ?        ?        ?              ?        0.03 
1 1 1 -1  6  35 o 13.72516 3.344459  30.03694       12.70556 9.073256      -148.2 22.30018       18.15291 37.46691       17.78936 11.96841 4.283978 14.96668 4.123035 -2.998266      5.945746 0.01 
1 1 1 -1  7  1  o 257.0571 3.225508  9234.729       231.6534 178.6531      92.7   9772.037       423.7906 9005.772       276.6409 264.3084 5.738911 253.8256 3.900947 10.48274       6.939199 0.72 
1 1 1 -1  7  2  o 358.3130 3.791211  17946.21       379.5346 111.4468      -81.9  18763.40       561.5781 17259.13       514.9359 366.2571 5.487989 351.2884 5.246608 14.96875       7.592425 0.69 
1 1 1 -1  7  3  o 413.6152 4.344460  23919.77       502.0456 89.27542      -28.6  24353.97       723.3807 23516.28       697.3348 417.1609 6.206583 409.9376 6.088535 7.223267       8.694362 0.70 
1 1 1 -1  7  4  o 299.4532 3.746482  12536.22       313.4465 52.94496      -93.2  0.000000       0.000000 12536.22       313.4465 ?        ?        299.4532 3.746482 ?              ?        0.51 
1 1 1 -1  7  5  o 277.8386 4.250588  10795.47       329.9532 27.67245      -50.0  10879.67       469.8357 10713.53       463.4778 278.7653 6.032488 276.6322 5.996743 2.133118       8.505988 0.31 
1 1 1 -1  7  6  o 146.4292 2.501965  2996.439       102.3575 43.48930      -154.7 2996.439       102.3575 0.000000       0.000000 146.4292 2.501965 ?        ?        ?              ?        0.26 
1 1 1 -1  7  7  o 264.2069 4.058690  9760.363       299.5993 103.6506      -162.2 9760.363       299.5993 0.000000       0.000000 264.2069 4.058690 ?        ?        ?              ?        0.68 
1 1 1 -1  7  8  o 259.6181 2.827845  9418.929       205.1169 148.5321      89.3   9429.374       290.4884 9408.543       289.6714 259.7167 4.003299 259.4300 3.996453 0.2867432      5.656681 0.70 
1 1 1 -1  7  9  o 289.5515 3.120963  11715.82       252.4791 128.7350      -2.3   11780.69       359.2410 11652.50       354.9170 290.3046 4.429158 288.7221 4.399831 1.582520       6.243073 0.52 
1 1 1 -1  7  10 o 385.9477 4.072576  20818.04       439.1456 59.33318      -144.7 20789.17       620.0105 20847.11       622.0860 385.5905 5.755219 386.1268 5.766464 -0.5362854     8.147064 0.27 
1 1 1 -1  7  11 o 627.3337 7.521109  55064.39       1318.230 228.4492      13.9   54961.74       2278.701 55116.03       1616.109 625.7507 13.03393 627.3765 9.220012 -1.625854      15.96533 0.83 
1 1 1 -1  7  12 o 341.9984 4.207009  16348.10       401.9836 277.3280      -130.9 16859.01       717.3345 16114.22       485.3514 347.1023 7.396963 339.4985 5.116907 7.603729       8.994320 0.75 
1 1 1 -1  7  13 o 254.5531 3.233874  9055.228       229.9917 117.4848      33.1   9019.048       279.9375 9130.371       403.4308 254.0210 3.944397 255.5095 5.651338 -1.488449      6.891726 0.37 
1 1 1 -1  7  15 o 180.3685 2.120543  4545.921       106.8608 162.5308      -123.8 4465.842       148.5930 4631.698       153.7890 178.7489 2.975391 182.0363 3.023823 -3.287369      4.242223 0.44 
1 1 1 -1  7  16 o 320.2706 3.443798  14344.17       308.1524 22.81110      110.7  14018.07       425.5482 14703.69       446.8159 316.4493 4.813199 324.0785 4.934778 -7.629150      6.893396 0.14 
1 1 1 -1  7  18 o 149.7981 1.873356  3136.708       78.40389 60.20272      37.7   3090.165       109.4374 3185.789       112.3809 148.6356 2.635312 150.9156 2.665307 -2.280014      3.748164 0.24 
1 1 1 -1  7  19 o 119.1423 1.654919  1984.161       55.08756 72.85117      164.1  1938.001       76.61140 2033.578       79.26764 117.7131 2.329473 120.5794 2.352947 -2.866234      3.311012 0.24 
1 1 1 -1  7  20 o 195.6494 2.282940  5354.470       124.7912 74.37276      5.2    5215.333       172.1569 5508.521       181.1490 192.9678 3.193218 198.3052 3.269573 -5.337341      4.570202 0.38 
1 1 1 -1  7  21 o 148.8646 2.180220  3099.988       90.67816 43.96542      74.8   2990.622       151.4874 3161.056       113.1979 145.9775 3.717349 150.2692 2.696234 -4.291656      4.592206 0.18 
1 1 1 -1  7  22 o 56.22327 1.477321  442.2085       23.18597 52.22454      162.8  421.0148       32.76171 463.4753       32.81820 54.81467 2.143368 57.52387 2.045255 -2.709194      2.962616 0.08 
1 1 1 -1  7  23 o 58.89306 1.813979  485.6045       29.81186 55.37958      -106.6 443.8189       56.26466 501.9143       35.15172 56.10732 3.608395 59.85190 2.105401 -3.744587      4.177706 0.09 
1 1 1 -1  7  24 o 114.9333 1.714429  1847.958       55.05239 18.25492      -148.5 1906.765       78.78891 1791.857       76.95514 116.6656 2.417193 113.0932 2.435511 3.572357       3.431405 0.06 
1 1 1 -1  7  25 f 18.40799 2.844588  48.66854       14.15860 39.22105      6.0    50.27808       21.06951 47.34322       19.11889 18.51369 4.173437 17.98379 3.916346 0.5298977      5.723228 0.02 
1 1 1 -1  7  26 o 23.26787 2.313137  76.70483       14.83833 64.16286      138.5  67.38505       21.73900 84.83449       20.30360 21.53721 3.748870 24.36408 3.049312 -2.826868      4.832425 0.05 
1 1 1 -1  7  27 o 62.60308 1.706401  549.8157       29.81827 4.001138      -24.8  534.2875       39.25138 571.0063       45.85284 61.60836 2.284322 63.62606 2.584791 -2.017696      3.449532 0.01 
1 1 1 -1  7  28 o 28.54873 1.945233  115.0775       15.42294 33.13340      -50.9  115.9137       23.20207 114.4156       20.64400 28.45628 2.961636 28.34062 2.637470 0.1156559      3.965796 0.04 
1 1 1 -1  7  29 o 58.29506 1.705367  478.1361       27.74556 25.96060      -89.3  499.3918       44.86404 464.9717       35.30711 59.25620 2.717135 57.34807 2.207723 1.908127       3.500980 0.07 
1 1 1 -1  7  30 o 14.38938 3.952549  31.27614       16.37540 15.81866      -114.3 33.81940       17.40203 11.60919       48.39185 14.93630 4.063146 15.21449 6.481073 -0.2781916     7.649409 0.01 
1 1 1 -1  7  31 o 24.91273 1.971661  88.63325       13.61166 22.99261      147.8  104.3735       20.35316 75.89677       18.30839 26.78251 2.759456 22.72903 2.952822 4.053480       4.041504 0.03 
1 1 1 -1  7  32 f 23.47025 2.240181  79.68703       14.51165 6.317182      99.8   69.30374       22.24703 87.37703       19.14556 21.15548 3.907821 24.32874 2.871973 -3.173264      4.849669 0.01 
1 1 1 -1  7  33 o 20.49497 2.393150  61.70152       13.44577 14.97899      -144.7 60.11213       18.94416 63.31497       19.08702 19.66241 3.580345 20.23257 3.503395 -0.5701637     5.009256 0.02 
1 1 1 -1  7  34 o 5.098335 2.477837  -17.86481      11.17018 13.36062      97.7   -23.44121      15.97009 -12.52377      15.62946 6.158970 2.986183 6.898730 3.231680 -0.7397594     4.400119 0.00 
1 1 1 -1  7  35 o 29.12410 3.746367  135.5710       29.77885 13.22791      -28.6  0.000000       0.000000 135.5710       29.77885 ?        ?        29.12410 3.746367 ?              ?        0.03 
1 1 1 -1  8  1  o 194.5273 1.970602  5287.277       107.1002 69.35291      90.1   5666.095       179.9679 5079.551       133.2679 201.3412 3.199275 190.6556 2.501872 10.68561       4.061369 0.45 
1 1 1 -1  8  2  o 140.8074 1.977838  2770.309       77.80853 85.81075      -155.0 2820.656       136.2355 2745.936       94.78929 142.0496 3.432729 140.1790 2.420280 1.870621       4.200164 0.43 
1 1 1 -1  8  3  o 479.3626 5.793040  32165.04       775.8567 136.1147      156.4  34489.54       1444.883 31223.26       919.6948 495.2620 10.44208 472.0794 6.972970 23.18259       12.55624 0.90 
1 1 1 -1  8  4  o 134.6093 1.484592  2531.579       55.83324 85.55291      -152.3 2588.140       89.80303 2495.938       71.28573 136.0902 2.361856 133.6523 1.909041 2.437881       3.036906 0.45 
1 1 1 -1  8  5  f 238.9771 3.723168  7984.867       248.5877 90.45327      28.2   8261.449       362.7983 7740.095       341.2981 242.9697 5.344442 235.1898 5.194032 7.779892       7.452586 0.67 
1 1 1 -1  8  6  o 273.7357 5.937827  10488.18       454.1191 104.3462      -161.8 10488.18       454.1191 0.000000       0.000000 273.7357 5.937827 ?        ?        ?              ?        0.70 
1 1 1 -1  8  7  o 96.62379 1.568482  1304.360       42.34230 15.57483      136.9  1357.427       53.51643 1215.537       69.23710 98.56679 1.943326 93.22816 2.660881 5.338623       3.294966 0.04 
1 1 1 -1  8  8  o 505.3275 5.277009  35707.10       745.0263 133.3295      -23.2  34718.69       1022.053 36827.85       1088.319 498.0547 7.344892 512.9263 7.594350 -14.87158      10.56511 0.76 
1 1 1 -1  8  9  o 317.5736 3.395285  14093.42       301.2530 68.03150      -174.8 13971.08       422.1995 14220.32       429.9792 316.1396 4.780000 318.9450 4.825260 -2.805389      6.792020 0.29 
1 1 1 -1  8  10 o 288.8235 3.606569  11657.46       291.0299 138.9327      96.0   11513.70       497.4939 11732.25       358.8359 286.9349 6.205739 289.7216 4.433065 -2.786774      7.626485 0.43 
1 1 1 -1  8  11 o 548.7699 5.714247  42110.05       876.1130 109.1555      161.7  42142.48       1239.827 42077.72       1238.197 548.7125 8.087333 548.2913 8.082906 0.4211426      11.43409 0.59 
1 1 1 -1  8  12 o 256.4887 2.808976  9192.457       201.2923 104.3042      -125.4 9046.813       280.1678 9347.854       289.3969 254.4162 3.941510 258.6124 4.005289 -4.196136      5.619417 0.33 
1 1 1 -1  8  13 o 160.3649 1.935375  3593.053       86.71324 173.0298      -155.5 3548.996       121.2261 3639.214       124.0860 159.3672 2.722615 161.3796 2.752095 -2.012375      3.871261 0.38 
1 1 1 -1  8  14 o 105.5203 1.758276  1555.682       51.83629 13.80514      -78.6  1437.637       84.76947 1626.186       65.51218 101.3786 2.996120 107.8804 2.173545 -6.501846      3.701490 0.02 
1 1 1 -1  8  15 o 157.0970 1.919536  3448.525       84.25103 133.6285      148.8  3383.544       117.0960 3518.272       121.3139 155.5897 2.693707 158.6558 2.736804 -3.066101      3.840072 0.36 
1 1 1 -1  8  16 o 167.7416 2.343424  3932.895       109.8253 47.98240      25.1   3898.513       132.4633 4008.502       196.4324 166.9844 2.839284 169.2421 4.154261 -2.257751      5.031840 0.17 
1 1 1 -1  8  17 o 144.5376 1.826908  2919.856       73.77487 70.98343      28.2   2885.534       103.2331 2955.681       105.4697 143.6501 2.572185 145.3843 2.596568 -1.734207      3.654901 0.23 
1 1 1 -1  8  18 o 170.7018 2.351554  4075.154       112.1512 80.02052      110.6  3951.300       134.4839 4357.981       203.2245 168.0422 2.864448 176.3209 4.125356 -8.278671      5.022313 0.36 
1 1 1 -1  8  19 o 53.81726 1.414719  405.0665       21.25327 91.15745      -14.9  375.8503       29.57154 436.2818       30.56648 51.80444 2.047161 55.82522 1.962820 -4.020782      2.836112 0.14 
1 1 1 -1  8  20 o 98.82859 1.766356  1365.556       48.77213 47.06802      -80.3  1347.880       82.40894 1375.085       60.50665 98.06280 3.011440 99.15086 2.184217 -1.088058      3.720158 0.14 
1 1 1 -1  8  21 o 43.34089 1.839687  263.1485       22.22611 61.98096      110.9  254.3747       42.93010 266.3615       25.97889 42.43106 3.656970 43.58364 2.140011 -1.152580      4.237107 0.08 
1 1 1 -1  8  22 o 34.84694 1.709443  170.2150       16.59216 53.19387      12.2   164.6171       23.98948 175.3485       22.97320 34.19661 2.528778 35.31794 2.341392 -1.121330      3.446278 0.05 
1 1 1 -1  8  23 o 114.6239 1.687099  1837.600       54.02896 85.73215      -126.1 1831.884       75.88089 1843.477       76.94723 114.3785 2.374528 114.7369 2.400376 -0.3583832     3.376416 0.26 
1 1 1 -1  8  24 o 86.20252 1.854682  1039.876       44.66839 66.81792      28.2   1065.433       83.33059 1029.572       52.91249 87.00404 3.434856 85.71446 2.211343 1.289574       4.085128 0.16 
1 1 1 -1  8  25 o 76.87765 1.554627  826.9314       33.39159 6.435954      116.6  846.6315       48.11408 808.6263       46.37936 77.69285 2.218837 75.93176 2.188486 1.761086       3.116522 0.02 
1 1 1 -1  8  26 o 84.40675 1.593392  997.5783       37.57601 15.19654      168.4  962.0933       52.42033 1035.083       53.89121 82.76237 2.269165 85.85077 2.248729 -3.088394      3.194665 0.04 
1 1 1 -1  8  27 o 11.21045 3.417983  17.90453       11.67589 33.37700      -116.9 32.81863       18.26284 7.594528       15.18446 14.94407 4.200437 9.658689 3.812936 5.285380       5.672931 0.02 
1 1 1 -1  8  28 o 30.98228 2.005279  135.5872       17.26474 18.91220      -40.4  134.8071       26.24800 136.1821       22.92087 30.65836 3.107197 30.91783 2.679891 -0.2594700     4.103230 0.03 
1 1 1 -1  8  29 o 24.38962 2.002510  84.43556       13.52547 15.46641      139.1  90.76691       20.84164 79.82903       17.77750 25.04595 3.040611 23.54259 2.754774 1.503359       4.102937 0.02 
1 1 1 -1  8  30 o 15.92081 2.749615  37.25036       11.78855 23.52867      -164.3 33.33223       17.51026 40.49842       15.94281 14.80109 4.095676 16.38828 3.582151 -1.587186      5.441174 0.02 
1 1 1 -1  8  31 o 19.41117 2.416490  54.75297       12.82235 11.64082      -87.8  43.34378       17.90124 66.77419       18.37512 16.75607 3.897599 21.18274 3.204887 -4.426670      5.046045 0.01 
1 1 1 -1  8  32 o 29.23163 1.845382  122.1558       14.99436 27.06535      21.3   109.8094       20.71955 135.7317       21.72675 27.32932 2.750957 30.50002 2.573664 -3.170704      3.767162 0.05 
1 1 1 -1  8  33 o 16.68589 2.839767  42.07351       12.76484 12.47946      -125.6 33.84210       18.28247 49.90291       17.83045 14.43711 4.248602 17.78048 3.709457 -3.343369      5.640097 0.01 
1 1 1 -1  8  34 o 15.70154 3.266560  38.67424       13.86268 14.86844      -37.1  29.00865       21.52518 45.52435       18.12097 13.35232 4.675679 16.69138 3.948044 -3.339065      6.119561 0.02 
1 1 1 -1  8  35 o 16.12720 3.592650  42.12538       15.77285 13.39610      71.1   20.10935       30.36302 50.26229       18.45889 12.52751 5.222980 17.46581 3.883252 -4.938304      6.508391 0.01 
1 1 1 -1  9  1  o 121.3600 1.556181  2057.783       52.76508 67.62852      38.2   2138.933       76.50536 1984.163       72.86952 123.7199 2.213306 119.1602 2.188788 4.559708       3.112799 0.35 
1 1 1 -1  9  2  o 337.3495 3.582932  15911.11       337.6988 47.85042      -3.7   16113.12       483.6339 15718.91       471.7444 339.3403 5.101178 335.1704 5.037675 4.169830       7.169393 0.58 
1 1 1 -1  9  3  o 306.4000 4.642897  13132.52       397.4556 49.73123      169.7  13897.03       593.4262 12510.58       535.2404 314.9554 6.743834 298.8729 6.409904 16.08243       9.304093 0.55 
1 1 1 -1  9  4  o 187.6979 3.018311  4924.236       158.2830 68.19403      82.6   4924.236       158.2830 0.000000       0.000000 187.6979 3.018311 ?        ?        ?              ?        0.44 
1 1 1 -1  9  5  o 260.8350 2.858552  9508.311       208.3161 178.7085      -81.4  10125.34       440.0954 9330.145       236.4868 268.9766 5.856277 258.3619 3.276179 10.61462       6.710390 0.82 
1 1 1 -1  9  6  f 221.4570 3.491602  6854.808       216.0354 132.3046      -49.6  6947.562       309.0174 6766.138       302.1392 222.8885 4.962315 219.9613 4.916430 2.927185       6.985403 0.61 
1 1 1 -1  9  7  o 414.9818 6.177503  24089.87       716.2306 185.3100      112.3  24215.25       1018.049 23966.99       1007.834 415.7720 8.764007 413.6408 8.720771 2.131195       12.36364 0.80 
1 1 1 -1  9  8  o 336.9522 5.080976  15872.86       478.3286 34.25122      -146.8 15124.98       643.2568 16797.90       715.3969 328.8035 7.002242 346.4814 7.390202 -17.67789      10.18069 0.17 
1 1 1 -1  9  9  o 440.9460 4.640508  27177.95       571.6916 41.26600      13.8   25750.98       762.8085 29006.55       863.5121 429.0990 6.362783 455.3805 6.787084 -26.28143      9.303200 0.22 
1 1 1 -1  9  10 o 153.1738 2.607737  3278.209       111.5986 88.86490      -117.3 3278.209       111.5986 0.000000       0.000000 153.1738 2.607737 ?        ?        ?              ?        0.17 
1 1 1 -1  9  11 o 61.59898 1.786130  530.5638       30.70709 146.2449      -95.1  0.000000       0.000000 530.5638       30.70709 ?        ?        61.59898 1.786130 ?              ?        0.12 
1 1 1 -1  9  12 o 373.9261 3.961191  19543.58       413.8304 180.4766      172.6  19141.20       572.3587 19984.36       599.0419 369.9544 5.537444 378.0042 5.672177 -8.049805      7.926971 0.67 
1 1 1 -1  9  13 o 194.8537 2.240191  5305.133       121.9564 157.8603      -140.0 5231.152       170.0188 5383.545       175.0354 193.4691 3.145391 196.2656 3.192059 -2.796494      4.481375 0.43 
1 1 1 -1  9  14 o 132.2009 1.991531  2442.056       73.55843 132.7243      74.5   2402.514       87.93669 2534.198       134.2362 131.1190 2.400455 134.5882 3.573026 -3.469208      4.304497 0.28 
1 1 1 -1  9  15 o 59.79405 1.560715  499.9024       26.05079 75.01463      -72.1  395.1211       42.67173 562.1569       32.89151 53.08547 2.887968 63.39954 1.858900 -10.31407      3.434512 0.09 
1 1 1 -1  9  16 o 94.21139 1.468359  1240.237       38.64973 49.44921      2.9    1188.990       53.29103 1297.107       56.13797 92.23217 2.068049 96.33392 2.085771 -4.101746      2.937221 0.10 
1 1 1 -1  9  17 o 51.10447 1.572607  365.3410       22.42708 9.201591      -33.7  389.9648       38.96756 353.1449       27.42438 52.73588 2.653283 50.22387 1.958163 2.512012       3.297622 0.01 
1 1 1 -1  9  18 f 175.6220 2.094459  4312.803       102.7689 14.69271      -115.6 4171.986       141.0446 4472.169       150.0471 172.6518 2.923980 178.7459 3.004559 -6.094040      4.192497 0.08 
1 1 1 -1  9  19 o 171.8640 2.077264  4130.651       99.74416 49.78842      129.0  3905.805       134.6127 4404.399       148.5312 167.0375 2.884439 177.3643 2.997373 -10.32675      4.159835 0.24 
1 1 1 -1  9  20 o 102.9272 1.762552  1481.231       50.68539 18.92679      -173.0 1409.035       61.38746 1635.866       89.84176 100.3636 2.189237 108.0376 2.979252 -7.674042      3.697121 0.06 
1 1 1 -1  9  21 o 77.54307 1.467940  840.5586       31.80256 63.39477      -36.8  789.8779       43.71832 897.5196       46.34802 75.11372 2.085229 80.07304 2.073479 -4.959312      2.940662 0.13 
1 1 1 -1  9  22 o 107.3530 1.617039  1611.519       48.50041 46.14555      17.4   1568.020       67.07119 1659.192       70.21677 105.8440 2.268083 108.8739 2.308374 -3.029892      3.236169 0.14 
1 1 1 -1  9  23 o 89.98544 1.556744  1132.413       39.13816 26.67709      70.7   1098.847       54.52431 1168.091       56.21377 88.59280 2.202829 91.34151 2.202742 -2.748711      3.115210 0.07 
1 1 1 -1  9  24 o 93.74193 1.590129  1229.274       41.64636 37.41209      142.1  1200.483       58.44028 1258.982       59.36429 92.57255 2.259536 94.80338 2.241252 -2.230827      3.182564 0.10 
1 1 1 -1  9  25 o 96.81720 1.900612  1312.865       51.41109 27.11424      -106.8 1366.023       95.82390 1291.378       60.92156 98.39346 3.491287 95.96798 2.272134 2.425484       4.165534 0.08 
1 1 1 -1  9  26 o 37.66885 1.738106  199.2533       18.24305 14.35519      9.6    195.4542       26.72004 202.5705       24.96811 37.18942 2.587763 37.89812 2.369936 -0.7086945     3.509004 0.02 
1 1 1 -1  9  27 o 55.61544 1.708569  434.3047       26.51694 36.44277      -169.6 397.2218       41.83253 459.2134       34.28492 52.94526 2.838354 57.10490 2.152768 -4.159645      3.562396 0.09 
1 1 1 -1  9  28 o 48.59412 1.597308  331.8375       21.65672 28.78854      -152.6 311.7946       31.19506 350.4846       30.08930 46.92974 2.387018 49.81993 2.166896 -2.890198      3.223863 0.07 
1 1 1 -1  9  29 o 28.74754 1.904799  117.0433       15.21264 6.517438      -84.8  118.2707       21.91035 115.9009       21.13826 28.68435 2.768322 28.41390 2.694950 0.2704563      3.863465 0.01 
1 1 1 -1  9  30 o 36.87675 1.698973  192.3521       17.45747 28.37960      90.7   160.4328       25.07162 222.3927       24.32261 33.34475 2.714654 39.49176 2.213269 -6.147011      3.502557 0.06 
1 1 1 -1  9  31 o 26.66883 2.479728  103.0448       18.26478 29.30923      -38.1  108.3866       20.56486 83.09192       39.74536 27.25238 2.737970 22.04222 6.196968 5.210169       6.774872 0.05 
1 1 1 -1  9  32 o 18.94265 2.467874  52.76610       12.75071 11.56023      91.3   45.10908       17.74481 60.94011       18.33408 16.92901 3.840246 19.96256 3.409579 -3.033548      5.135437 0.01 
1 1 1 -1  9  33 o 25.36170 2.068782  93.29156       14.53175 6.481017      87.9   75.71413       20.74359 110.2310       20.36367 22.10693 3.472862 27.23621 2.712083 -5.129276      4.406378 0.01 
1 1 1 -1  9  34 o 16.06445 3.596691  41.42319       15.74011 19.87810      -12.8  -20.54859      30.15724 64.62613       18.45296 9.344106 4.411811 20.31864 3.368493 -10.97453      5.550750 0.02 
1 1 1 -1  9  35 f 6.880270 3.179404  -8.280517      14.34034 26.99154      155.1  18.80119       29.82664 -16.42286      16.35464 12.30067 5.155946 6.702971 3.189241 5.597703       6.062593 0.01 
1 1 1 -1  10 1  o 293.4462 3.156070  12036.24       258.7533 103.5253      113.3  12631.30       383.6152 11539.52       350.4892 300.5166 4.568952 287.2507 4.367196 13.26587       6.320421 0.74 
1 1 1 -1  10 2  o 202.7592 2.640068  5745.311       149.5569 95.23832      13.2   6073.640       192.2590 5242.182       237.9975 208.4490 3.301232 193.6098 4.399814 14.83926       5.500590 0.57 
1 1 1 -1  10 3  o 365.9113 3.876627  18718.96       396.3151 79.16821      7.0    20127.93       602.6632 17645.39       526.0622 379.2568 5.687619 355.1393 5.301852 24.11752       7.775516 0.69 
1 1 1 -1  10 4  f 92.28791 1.879525  1189.990       48.46228 97.27092      -175.6 1189.990       48.46228 0.000000       0.000000 92.28791 1.879525 ?        ?        ?              ?        0.25 
1 1 1 -1  10 5  o 344.9292 4.234185  16632.57       408.0474 98.55177      -115.5 0.000000       0.000000 16632.57       408.0474 ?        ?        344.9292 4.234185 ?              ?        0.59 
1 1 1 -1  10 6  o 297.1395 4.525126  12342.69       375.6660 130.6806      101.8  12718.74       546.7523 12006.41       517.0360 301.5190 6.490305 292.9652 6.316754 8.553833       9.056789 0.56 
1 1 1 -1  10 7  o 446.5413 6.627310  27892.08       826.8177 335.4846      36.8   28531.22       1197.065 27309.00       1143.375 451.3134 9.493552 441.5692 9.267855 9.744263       13.26728 0.88 
1 1 1 -1  10 8  o 637.6294 9.370165  56939.20       1669.269 303.9609      -141.3 57425.28       2382.386 56470.42       2339.602 639.5214 13.33356 634.2134 13.20370 5.307983       18.76490 0.89 
1 1 1 -1  10 9  o 396.4010 4.185466  21962.18       463.5423 268.0715      24.0   21503.27       640.5568 22466.70       671.6431 392.1411 5.846614 400.8190 5.997628 -8.677887      8.375824 0.79 
1 1 1 -1  10 10 o 223.1069 2.862808  6955.385       178.4498 63.47220      146.1  6798.303       214.3225 7310.408       322.2045 220.5594 3.478015 228.6668 5.043333 -8.107437      6.126319 0.18 
1 1 1 -1  10 11 o 291.0495 4.439194  11841.90       360.9789 33.07655      -141.4 11841.90       360.9789 0.000000       0.000000 291.0495 4.439194 ?        ?        ?              ?        0.13 
1 1 1 -1  10 12 o 268.5897 2.930692  10081.31       219.9229 99.13222      69.2   9767.602       301.2125 10439.48       321.8480 264.3329 4.078598 273.2664 4.215545 -8.933502      5.865644 0.38 
1 1 1 -1  10 13 o 117.7692 3.363773  1940.276       110.5667 95.74490      -151.7 0.000000       0.000000 1940.276       110.5667 ?        ?        117.7692 3.363773 ?              ?        0.18 
1 1 1 -1  10 14 o 387.4357 4.108171  20996.18       444.6917 143.2133      12.4   20307.88       605.9384 21799.61       654.6619 380.8063 5.695261 394.5019 5.939600 -13.69559      8.228903 0.72 
1 1 1 -1  10 15 o 115.4676 3.373442  1866.369       108.7122 81.20737      -109.5 0.000000       0.000000 1866.369       108.7122 ?        ?        115.4676 3.373442 ?              ?        0.20 
1 1 1 -1  10 16 o 150.5582 2.155485  3168.800       90.66930 146.6117      -128.0 2929.510       146.4014 3317.688       115.4819 144.6239 3.626076 154.0249 2.683564 -9.400986      4.511091 0.46 
1 1 1 -1  10 17 o 75.74111 1.604254  801.8100       33.94811 31.82307      99.8   764.6519       57.09636 822.1295       42.22194 73.87524 2.771209 76.65923 1.972986 -2.783989      3.401804 0.07 
1 1 1 -1  10 18 o 163.3774 1.993168  3732.250       90.98016 102.7584      -16.8  3632.922       125.3537 3842.815       132.2542 161.1171 2.784741 165.6981 2.856808 -4.581039      3.989503 0.45 
1 1 1 -1  10 19 o 85.85388 1.458841  1030.265       34.99279 19.06278      162.7  968.0901       47.79090 1102.125       51.37815 83.19953 2.055955 88.77172 2.071539 -5.572189      2.918599 0.05 
1 1 1 -1  10 20 o 92.98907 1.505726  1208.765       39.11907 31.07877      -100.5 1135.270       53.29506 1294.616       57.60095 90.08766 2.117439 96.20086 2.143087 -6.113197      3.012702 0.08 
1 1 1 -1  10 21 f 119.6568 1.897108  2002.606       63.42203 84.80431      -13.6  1903.218       76.19739 2226.734       114.4249 116.6121 2.338760 125.9817 3.253613 -9.369637      4.006968 0.27 
1 1 1 -1  10 22 o 110.0324 1.837678  1693.631       56.49380 14.79423      -39.6  1635.889       69.09975 1810.033       98.10835 108.0995 2.287925 113.5659 3.094939 -5.466377      3.848799 0.05 
1 1 1 -1  10 23 o 85.72682 1.548510  1027.859       37.08869 64.77016      169.3  998.2776       51.40826 1059.969       53.56057 84.40659 2.181775 86.97436 2.205940 -2.567772      3.102631 0.16 
1 1 1 -1  10 24 o 25.72414 2.148247  93.34090       15.29876 24.93419      -126.7 129.8182       23.53363 66.64262       20.13351 30.28283 2.813703 21.49658 3.470444 8.786251       4.467763 0.02 
1 1 1 -1  10 25 f 32.00101 1.868975  143.9480       16.63733 16.85843      138.0  145.9614       25.07079 142.3636       22.24020 32.09868 2.824340 31.74192 2.528699 0.3567619      3.790939 0.02 
1 1 1 -1  10 26 o 66.21072 2.129221  616.2952       39.33641 28.22237      83.0   0.000000       0.000000 616.2952       39.33641 ?        ?        66.21072 2.129221 ?              ?        0.08 
1 1 1 -1  10 27 o 30.69605 1.807338  132.7613       15.43145 14.64315      142.8  150.2968       23.45649 119.3809       20.48985 32.52551 2.602947 28.97395 2.557389 3.551559       3.649051 0.02 
1 1 1 -1  10 28 o 33.85523 1.743280  161.5587       16.43383 9.512538      -47.6  194.8875       25.53071 137.9798       21.47406 37.03145 2.481969 31.12986 2.489768 5.901592       3.515553 0.02 
1 1 1 -1  10 29 o 45.98298 1.575627  297.8460       20.21247 19.68703      -19.6  283.3445       29.03446 311.4827       28.15531 44.62604 2.336848 46.85714 2.156452 -2.231094      3.179802 0.05 
1 1 1 -1  10 30 o 16.52695 3.878054  41.93122       17.59668 6.937788      59.0   41.93122       17.59668 0.000000       0.000000 16.52695 3.878054 ?        ?        ?              ?        0.01 
1 1 1 -1  10 31 o 14.62135 2.892514  32.11379       11.39747 21.75977      -147.1 26.76740       16.48674 37.00779       15.77380 13.20232 4.068397 15.45561 3.701745 -2.253281      5.500433 0.02 
1 1 1 -1  10 32 o 18.39006 2.597281  50.17896       12.97375 6.119002      -77.1  59.90299       18.52050 40.80964       18.17956 19.69850 3.493072 15.94603 4.068018 3.752476       5.361933 0.01 
1 1 1 -1  10 33 o 30.10039 2.623084  134.3999       21.83936 3.799390      150.0  0.000000       0.000000 134.3999       21.83936 ?        ?        30.10039 2.623084 ?              ?        0.01 
1 1 1 -1  10 35 o 12.34853 4.329322  24.98793       18.45780 7.191885      78.6   25.34198       30.73305 24.78817       23.08492 13.01686 5.323429 12.50706 4.765382 0.5098000      7.144772 0.01 
1 1 1 -1  11 1  f 361.4462 5.428156  18274.04       548.1594 34.31825      -60.8  20013.87       848.3632 17027.06       718.2184 377.9683 8.033701 348.7045 7.372049 29.26379       10.90355 0.32 
1 1 1 -1  11 2  o 530.9806 5.530661  39436.98       820.4772 58.74584      13.3   39779.28       1170.412 39106.22       1150.504 532.9265 7.860691 528.4106 7.793020 4.515869       11.06895 0.62 
1 1 1 -1  11 3  o 239.5999 2.638829  8021.829       176.6480 82.03201      -111.7 8573.369       265.4686 7583.557       236.6446 247.6619 3.836570 232.9339 3.636245 14.72798       5.285976 0.38 
1 1 1 -1  11 4  o 179.6436 2.070070  4508.902       103.8981 69.21457      -4.7   4135.188       135.6951 5038.437       161.5257 172.0265 2.823305 189.8828 3.044704 -17.85628      4.152261 0.22 
1 1 1 -1  11 5  o 250.7449 2.740166  8785.167       191.9640 48.06220      -132.0 9565.787       417.4681 8575.853       216.1739 261.5422 5.713085 247.7308 3.123291 13.81143       6.511089 0.19 
1 1 1 -1  11 6  o 381.1964 8.065509  20338.52       858.9965 40.73196      64.7   0.000000       0.000000 20338.52       858.9965 ?        ?        381.1964 8.065509 ?              ?        0.21 
1 1 1 -1  11 7  o 358.2169 5.380833  17940.68       538.5256 197.2145      49.1   18484.18       784.6740 17456.75       740.4308 363.4397 7.727625 353.2121 7.503054 10.22760       10.77089 0.66 
1 1 1 -1  11 8  o 442.2392 6.569385  27356.46       811.6947 95.94801      113.8  28111.08       1180.050 26678.79       1118.260 447.9889 9.428061 436.4584 9.170418 11.53052       13.15237 0.48 
1 1 1 -1  11 9  o 175.6726 2.930585  4312.310       143.8365 103.9016      22.1   4541.314       211.5557 4115.447       196.1482 180.2503 4.200857 171.5932 4.091413 8.657074       5.864031 0.23 
1 1 1 -1  11 10 o 203.0276 2.300991  5759.348       130.5212 91.91712      175.7  5536.839       177.4120 6021.869       192.7044 199.0498 3.190146 207.5820 3.322700 -8.532227      4.606232 0.25 
1 1 1 -1  11 11 o 126.1183 1.860422  2222.282       65.55421 120.8933      74.8   2165.808       79.39771 2343.227       116.1913 124.5010 2.282571 129.4865 3.211726 -4.985458      3.940217 0.23 
1 1 1 -1  11 12 o 249.4140 3.187230  8694.521       222.0982 51.13366      -66.1  9124.602       282.9035 8003.637       358.5637 255.4724 3.963542 239.1867 5.365602 16.28564       6.670784 0.20 
1 1 1 -1  11 13 o 92.47782 1.991382  1195.020       51.45208 44.78170      -124.7 1195.020       51.45208 0.000000       0.000000 92.47782 1.991382 ?        ?        ?              ?        0.08 
1 1 1 -1  11 14 o 80.09549 1.367968  896.3438       30.61223 137.1081      70.7   841.2498       41.71113 960.6623       45.06792 77.58813 1.924181 82.91182 1.945540 -5.323692      2.736348 0.23 
1 1 1 -1  11 15 o 162.0079 1.962385  3668.392       88.82418 81.31367      147.2  3544.733       121.5321 3810.193       130.1422 159.2157 2.732086 165.0643 2.821982 -5.848618      3.927834 0.29 
1 1 1 -1  11 16 o 178.7319 2.442502  4467.447       121.9686 29.80611      112.2  4294.960       204.0247 4563.372       152.1496 175.0645 4.171322 180.5889 3.015566 -5.524399      5.147190 0.15 
1 1 1 -1  11 17 o 213.4573 3.448564  6382.221       205.6648 13.65633      -119.6 0.000000       0.000000 6382.221       205.6648 ?        ?        213.4573 3.448564 ?              ?        0.09 
1 1 1 -1  11 18 o 60.03129 1.380345  503.6703       23.15134 67.09656      -27.6  498.0153       32.77179 509.3040       32.71017 59.64602 1.969262 60.32057 1.943452 -0.6745491     2.766767 0.12 
1 1 1 -1  11 19 o 120.6459 1.923109  2035.477       64.82273 42.10909      -172.1 1970.831       109.0233 2070.828       80.62138 118.5478 3.294856 121.6555 2.371962 -3.107628      4.059837 0.16 
1 1 1 -1  11 20 o 41.64092 1.494322  242.7134       17.35684 37.59173      -44.4  229.5296       24.53631 255.9187       24.55627 40.44531 2.179401 42.72255 2.063386 -2.277241      3.001225 0.05 
1 1 1 -1  11 21 o 95.33783 1.814857  1271.297       48.34132 27.19659      175.9  1243.118       56.42743 1349.026       93.71802 94.25242 2.142826 97.99504 3.428291 -3.742622      4.042881 0.07 
1 1 1 -1  11 22 o 74.29445 1.638776  771.9932       34.01628 9.757698      76.9   726.3804       42.72448 850.9713       56.21944 72.00562 2.126060 77.89020 2.586996 -5.884583      3.348534 0.02 
1 1 1 -1  11 23 o 10.28518 3.485332  13.77965       11.92682 14.07658      157.1  16.87809       18.42841 11.54638       15.64539 11.95897 4.311932 10.50755 3.940999 1.451420       5.841595 0.00 
1 1 1 -1  11 24 f 115.4116 1.708516  1864.421       55.09083 24.25857      14.7   1836.518       77.09350 1893.538       78.75341 114.4319 2.411347 116.1920 2.425953 -1.760071      3.420503 0.09 
1 1 1 -1  11 25 o 61.72219 1.691506  534.0134       29.14177 8.416430      -65.3  522.1174       47.73228 541.0825       36.79532 60.84578 2.815463 62.06856 2.124961 -1.222775      3.527363 0.02 
1 1 1 -1  11 26 o 53.10798 1.550258  395.6027       22.97785 54.14219      117.8  384.8105       33.68814 404.9912       31.42132 52.24805 2.313526 53.64503 2.100508 -1.396980      3.124826 0.13 
1 1 1 -1  11 27 o 32.28833 1.791855  146.9062       16.10100 6.806008      10.4   136.3642       24.54473 154.8692       21.33224 30.89060 2.877023 33.05919 2.324396 -2.168596      3.698659 0.01 
1 1 1 -1  11 28 o 52.04839 1.546144  380.8916       22.45880 22.21581      -8.4   382.3017       33.13379 379.6931       30.54678 51.94646 2.288609 51.82165 2.114249 0.1248131      3.115731 0.06 
1 1 1 -1  11 29 o 37.32463 2.245245  198.4653       23.30545 26.78593      -179.5 193.0936       26.05048 219.9997       52.15911 36.70916 2.555946 37.90163 5.051272 -1.192474      5.661114 0.06 
1 1 1 -1  11 30 o 34.46278 2.481094  171.2298       23.72947 13.08822      22.3   171.2298       23.72947 0.000000       0.000000 34.46278 2.481094 ?        ?        ?              ?        0.03 
1 1 1 -1  11 31 o 6.330560 2.853231  -4.533256      10.65226 19.86110      171.9  -11.53098      14.08971 4.802946       16.27454 6.645971 3.098501 9.170906 3.823717 -2.524935      4.921536 0.01 
1 1 1 -1  11 32 f 31.03904 2.690724  142.4600       23.10369 23.29935      -3.2   142.4600       23.10369 0.000000       0.000000 31.03904 2.690724 ?        ?        ?              ?        0.05 
1 1 1 -1  11 33 o 13.96561 3.793475  31.68922       15.18195 15.45064      -24.9  40.52426       32.59466 29.24139       17.15668 15.23714 5.693786 13.35383 4.156156 1.883308       7.049314 0.02 
1 1 1 -1  11 34 o 9.796780 3.793804  12.26141       14.79599 15.48516      -161.3 -27.15622      31.56660 23.35986       16.74996 9.104680 4.359007 12.03669 4.129302 -2.932009      6.004338 0.01 
1 1 1 -1  12 1  o 220.5805 2.838647  6798.793       174.9400 61.11621      -92.6  7279.675       227.5291 6103.465       273.5975 228.2303 3.568231 208.9482 4.686653 19.28210       5.890415 0.22 
1 1 1 -1  12 2  o 335.3281 3.568815  15714.51       334.3527 77.80111      126.3  16350.21       491.7908 15168.12       455.9346 341.9669 5.147372 329.3836 4.954384 12.58322       7.144324 0.39 
1 1 1 -1  12 3  o 343.4420 5.156596  16491.06       494.7972 178.3862      -28.8  16491.06       494.7972 0.000000       0.000000 343.4420 5.156596 ?        ?        ?              ?        0.68 
1 1 1 -1  12 4  o 287.3147 3.101156  11535.13       248.9387 190.3768      151.6  10574.12       455.5210 11944.36       297.2530 274.9803 5.929197 292.3508 3.639243 -17.37045      6.956973 0.60 
1 1 1 -1  12 5  o 397.7030 4.189304  22106.70       465.4913 137.3096      -160.4 23145.81       976.3223 21801.00       529.5557 406.6041 8.594302 394.9116 4.799555 11.69254       9.843666 0.58 
1 1 1 -1  12 6  o 222.8752 2.481967  6940.401       154.5499 66.33877      34.3   7602.595       336.8656 6763.858       173.9358 233.1937 5.170458 220.0163 2.829589 13.17747       5.894083 0.18 
1 1 1 -1  12 7  o 229.7688 5.125406  7381.068       329.0259 265.7525      -51.9  0.000000       0.000000 7381.068       329.0259 ?        ?        229.7688 5.125406 ?              ?        0.63 
1 1 1 -1  12 8  o 289.3733 4.429262  11705.30       358.0970 252.5973      120.0  11672.21       503.9442 11739.05       508.9441 288.8706 6.244078 289.6938 6.288107 -0.8232422     8.861648 0.69 
1 1 1 -1  12 9  o 231.7583 3.660191  7506.955       237.0009 102.6299      -66.4  7839.400       347.7919 7218.742       323.8293 236.7729 5.257468 227.2135 5.101185 9.559402       7.325507 0.32 
1 1 1 -1  12 10 o 136.0950 1.997123  2587.836       75.93774 95.00766      78.0   2513.191       128.8206 2627.588       94.00800 134.0518 3.442399 137.1305 2.453691 -3.078644      4.227376 0.20 
1 1 1 -1  12 11 f 244.5053 3.123710  8355.412       213.3879 69.61470      -87.5  8465.079       263.5890 8146.866       363.4893 246.0744 3.833981 241.3189 5.391249 4.755524       6.615510 0.26 
1 1 1 -1  12 12 o 75.01379 2.414283  787.1866       50.53289 45.01057      54.1   0.000000       0.000000 787.1866       50.53289 ?        ?        75.01379 2.414283 ?              ?        0.06 
1 1 1 -1  12 13 o 371.6224 3.947034  19319.21       409.8110 106.3071      70.4   18599.34       555.9492 20175.84       606.4602 364.4013 5.460649 379.4817 5.720060 -15.08038      7.908083 0.63 
1 1 1 -1  12 15 o 186.8721 2.521462  4883.487       131.6460 61.88794      75.2   4592.876       215.7561 5055.852       166.1616 181.0482 4.265385 190.0871 3.128724 -9.038910      5.289842 0.28 
1 1 1 -1  12 16 o 40.08362 1.369261  224.7996       15.31179 116.9129      158.7  206.3674       21.47956 243.8435       21.83304 38.36609 2.010878 41.72173 1.877827 -3.355640      2.751339 0.14 
1 1 1 -1  12 17 o 169.6170 2.032743  4023.081       96.33026 10.87459      142.5  3906.238       132.3212 4154.833       140.5104 167.0560 2.835023 172.2796 2.919200 -5.223587      4.069285 0.06 
1 1 1 -1  12 18 o 169.7254 2.041441  4028.816       96.80424 71.35432      -64.7  3855.546       131.3374 4234.913       143.2393 165.9467 2.832756 173.9032 2.948112 -7.956558      4.088504 0.35 
1 1 1 -1  12 19 o 50.11112 1.980503  351.7655       27.67351 17.05080      -65.6  0.000000       0.000000 351.7655       27.67351 ?        ?        50.11112 1.980503 ?              ?        0.03 
1 1 1 -1  12 20 o 36.04749 2.013818  182.3471       20.20115 47.34490      124.7  175.3299       22.58274 210.4511       45.19387 35.31982 2.301008 38.45729 4.278553 -3.137470      4.858050 0.05 
1 1 1 -1  12 21 o 86.56699 1.487796  1047.802       35.98376 32.61100      0.7    1011.408       49.84413 1087.415       52.00186 85.01221 2.098562 88.14768 2.111529 -3.135468      2.976999 0.08 
1 1 1 -1  12 22 o 103.1129 1.594390  1487.146       45.93231 36.28966      -115.8 1376.146       61.67356 1625.402       68.83030 99.13076 2.226793 107.7277 2.286870 -8.596947      3.191924 0.11 
1 1 1 -1  12 23 o 32.38694 2.657600  148.1179       23.83619 69.82369      142.4  0.000000       0.000000 148.1179       23.83619 ?        ?        32.38694 2.657600 ?              ?        0.07 
1 1 1 -1  12 24 o 93.39181 1.796528  1221.491       46.87634 34.02638      35.7   1077.655       73.58632 1319.721       60.81180 87.47086 3.015594 97.00627 2.243764 -9.535416      3.758761 0.11 
1 1 1 -1  12 25 o 43.11839 1.612130  260.8188       19.38688 49.11347      -83.2  265.5561       29.14789 257.0604       25.96217 43.39637 2.413554 42.73117 2.181853 0.6651955      3.253571 0.09 
1 1 1 -1  12 26 o 39.04438 1.631438  214.1827       17.75751 20.11590      70.3   201.6339       26.43036 224.5080       23.97466 37.72972 2.521793 39.89190 2.159129 -2.162178      3.319831 0.04 
1 1 1 -1  12 27 o 26.79288 1.826706  101.4037       13.59232 24.21832      16.0   124.8798       21.76823 86.40135       17.40159 29.57712 2.662723 24.58017 2.571950 4.996950       3.702029 0.03 
1 1 1 -1  12 28 o 17.97248 3.623878  48.23678       17.56779 27.19393      -154.2 60.30785       18.96744 -24.61629      46.59719 20.18969 3.488679 12.62138 5.795635 7.568307       6.764634 0.03 
1 1 1 -1  12 29 o 21.03523 2.190238  63.54429       12.68380 8.116563      -26.7  52.99001       19.44206 71.36485       16.73581 18.66862 3.855243 22.13559 2.766331 -3.466969      4.745049 0.01 
1 1 1 -1  12 30 o 11.35541 3.251817  19.43102       10.84313 31.41571      86.2   27.63413       15.92110 12.33455       14.80830 13.41147 3.969447 10.17472 3.830299 3.236751       5.516131 0.02 
1 1 1 -1  12 31 o 20.00951 2.303779  58.44843       12.64440 22.06147      158.9  44.96815       18.00863 71.55575       17.75776 16.87096 3.898814 21.86963 2.984023 -4.998671      4.909699 0.03 
1 1 1 -1  12 32 o 30.55005 2.096112  135.3331       17.78269 32.30613      -62.0  98.31874       22.38748 198.6109       29.27156 25.37983 3.230325 36.45748 2.897566 -11.07765      4.339458 0.07 
1 1 1 -1  12 33 o 12.85337 3.825694  26.88787       14.75563 7.982219      -70.1  20.20484       30.72055 28.89205       16.82330 12.68193 5.267727 13.23517 4.114999 -0.5532379     6.684472 0.01 
1 1 1 -1  12 34 o 13.07469 5.357705  25.76212       31.20749 25.96144      161.1  25.76212       31.20749 0.000000       0.000000 13.07469 5.357705 ?        ?        ?              ?        0.02 
1 1 1 -1  13 1  o 314.9475 3.011277  13860.38       264.9719 154.5063      -149.9 14211.56       429.0819 13643.91       336.8805 318.8451 4.816701 312.4512 3.859071 6.393860       6.171956 0.54 
1 1 1 -1  13 2  o 410.7305 4.985872  23584.04       572.1486 274.8173      176.6  23827.42       708.2080 23126.71       970.8226 412.7649 6.141115 406.4352 8.549441 6.329681       10.52645 0.81 
1 1 1 -1  13 3  o 318.7922 3.931876  14203.58       350.2018 148.2527      -105.8 14288.53       609.8260 14161.78       427.7695 319.5947 6.829604 318.2862 4.810400 1.308563       8.353648 0.52 
1 1 1 -1  13 4  f 388.3116 3.660963  21072.65       397.1792 180.2323      69.1   21636.69       645.2638 20728.60       503.9619 393.3475 5.871514 385.0783 4.684226 8.269226       7.511101 0.66 
1 1 1 -1  13 5  o 203.4596 2.305445  5783.755       131.0520 113.8389      -128.3 7159.541       318.6902 5503.758       143.7706 226.2968 5.040569 198.4693 2.592782 27.82753       5.668320 0.30 
1 1 1 -1  13 6  o 263.3937 2.867155  9694.146       210.9927 198.3758      -103.9 9672.731       421.4895 9701.308       243.7290 262.9955 5.736245 263.4791 3.310932 -0.4835510     6.623200 0.58 
1 1 1 -1  13 7  o 200.0252 3.230548  5591.255       180.5393 146.1549      49.4   5337.667       243.8073 5899.125       268.6371 195.4040 4.465834 205.4170 4.680786 -10.01306      6.469423 0.39 
1 1 1 -1  13 8  o 125.3388 2.337851  2195.040       81.86780 49.99719      -91.0  2167.532       113.5447 2224.824       118.1497 124.4958 3.267208 126.1278 3.355808 -1.631966      4.683599 0.09 
1 1 1 -1  13 9  o 186.2662 4.359275  4850.689       226.8607 119.5535      -69.9  0.000000       0.000000 4850.689       226.8607 ?        ?        186.2662 4.359275 ?              ?        0.34 
1 1 1 -1  13 10 o 88.42688 2.034533  1092.548       50.26431 136.9757      78.4   1157.672       71.45732 1028.766       70.71740 90.97195 2.814824 85.74603 2.956321 5.225922       4.082042 0.20 
1 1 1 -1  13 11 o 203.3550 2.691327  5779.580       152.9087 93.18295      78.7   5675.688       259.4594 5834.865       189.2696 201.4268 4.610428 204.3003 3.315898 -2.873474      5.679016 0.33 
1 1 1 -1  13 12 o 161.9657 1.935637  3665.803       87.59067 52.89280      -58.8  3530.414       119.3648 3823.765       128.9315 158.9225 2.688315 165.3893 2.790234 -6.466843      3.874590 0.18 
1 1 1 -1  13 13 o 329.5352 3.526682  15191.81       324.6975 53.34117      126.6  14961.69       451.3968 15438.54       467.4047 326.8031 4.943806 331.9518 5.039730 -5.148621      7.059751 0.39 
1 1 1 -1  13 14 o 293.8765 4.495802  12102.74       369.1330 47.32478      -58.1  11557.63       500.1319 12755.02       547.0883 286.7623 6.242401 301.1734 6.501746 -14.41107      9.013338 0.33 
1 1 1 -1  13 15 o 101.4248 2.068808  1438.306       58.62399 63.93391      125.7  1438.306       58.62399 0.000000       0.000000 101.4248 2.068808 ?        ?        ?              ?        0.20 
1 1 1 -1  13 16 o 64.32686 1.877280  579.0317       33.70290 20.61159      -92.9  0.000000       0.000000 579.0317       33.70290 ?        ?        64.32686 1.877280 ?              ?        0.04 
1 1 1 -1  13 17 f 131.8212 1.722265  2429.394       63.43018 62.25729      -66.5  2368.864       87.31511 2497.031       92.29994 130.1195 2.401796 133.5870 2.473013 -3.467453      3.447378 0.25 
1 1 1 -1  13 18 o 92.03875 1.470936  1184.145       37.82468 30.96660      66.6   1142.528       52.32822 1229.682       54.73743 90.37801 2.072347 93.76073 2.089549 -3.382721      2.942930 0.09 
1 1 1 -1  13 19 o 57.24389 1.693922  458.6055       27.06171 43.43602      72.8   440.6270       30.64342 522.3084       57.68198 56.09191 1.958362 60.93379 3.401720 -4.841881      3.925159 0.08 
1 1 1 -1  13 20 o 200.7540 4.573281  5675.688       256.5092 27.43268      139.8  0.000000       0.000000 5675.688       256.5092 ?        ?        200.7540 4.573281 ?              ?        0.17 
1 1 1 -1  13 21 o 109.7761 2.302582  1687.511       70.62099 29.81695      131.5  0.000000       0.000000 1687.511       70.62099 ?        ?        109.7761 2.302582 ?              ?        0.10 
1 1 1 -1  13 22 o 37.93747 1.601303  201.6954       16.93460 27.20486      -34.1  186.4360       24.37312 215.9373       23.54653 36.39528 2.410512 39.20755 2.157865 -2.812271      3.235266 0.03 
1 1 1 -1  13 23 o 81.57097 1.723140  931.3961       39.27054 38.90102      -145.6 868.9226       64.11658 968.9025       49.67930 78.58443 2.925376 83.12403 2.140916 -4.539597      3.625100 0.11 
1 1 1 -1  13 24 o 81.47913 1.669754  929.7814       38.01104 35.38799      32.7   910.3392       48.78355 959.8253       60.64265 80.52326 2.170388 82.58817 2.631505 -2.064903      3.411071 0.10 
1 1 1 -1  13 25 o 45.06774 1.562394  284.9720       19.64309 7.391114      -25.0  270.7773       28.72869 297.4345       26.91862 43.80720 2.355917 45.96416 2.101714 -2.156956      3.157142 0.02 
1 1 1 -1  13 26 o 39.91174 1.595332  223.8516       17.75361 13.22059      51.9   218.7049       26.41356 228.0927       23.97763 39.29868 2.417380 40.19380 2.142935 -0.8951225     3.230464 0.03 
1 1 1 -1  13 27 o 33.39032 2.335612  158.4034       21.65134 11.66524      24.3   156.0010       23.86820 169.5640       51.44416 33.06764 2.604493 33.24946 5.745578 -0.1818199     6.308332 0.02 
1 1 1 -1  13 28 o 51.99364 1.523505  380.6591       22.10733 30.37012      130.7  396.2598       32.62025 367.4070       30.06484 52.81801 2.215439 50.89140 2.119117 1.926613       3.065751 0.09 
1 1 1 -1  13 29 o 46.88603 2.329947  314.8393       30.42550 20.81571      41.2   314.8393       30.42550 0.000000       0.000000 46.88603 2.329947 ?        ?        ?              ?        0.06 
1 1 1 -1  13 30 o 23.35970 6.748837  98.56065       46.50957 22.92234      -76.1  98.56065       46.50957 0.000000       0.000000 23.35970 6.748837 ?        ?        ?              ?        0.04 
1 1 1 -1  13 31 o 14.16845 3.014075  30.75444       11.56419 10.31317      177.3  37.68824       17.00618 24.79057       15.77195 15.34592 3.944918 12.59834 3.993930 2.747582       5.613720 0.01 
1 1 1 -1  13 32 o 18.04916 3.169950  50.37661       15.40233 8.740802      -111.2 20.93053       31.92399 59.31056       17.58431 13.00994 5.383880 19.51654 3.345183 -6.506606      6.338487 0.01 
1 1 1 -1  13 33 o 18.67937 5.650786  66.64923       31.99836 8.500594      -148.5 66.64923       31.99836 0.000000       0.000000 18.67937 5.650786 ?        ?        ?              ?        0.01 
1 1 1 -1  13 34 o 9.382755 4.410994  -15.29686      29.56726 3.512376      9.7    -15.29686      29.56726 0.000000       0.000000 9.382755 4.410994 ?        ?        ?              ?        0.00 
1 1 1 -1  14 1  o 223.5975 2.870414  6986.014       179.3174 89.23251      -82.8  7528.116       331.9397 6762.621       213.0850 232.0440 5.120096 219.9801 3.467038 12.06387       6.183505 0.27 
1 1 1 -1  14 2  o 415.3546 5.048000  24120.04       585.7997 110.5551      -16.1  25590.25       1077.380 23502.96       697.9932 427.4387 9.021616 409.9295 6.094403 17.50922       10.88721 0.54 
1 1 1 -1  14 3  o 63.64119 1.362534  565.8276       24.22682 30.34148      -147.2 552.8610       29.02080 595.6417       44.00557 62.88513 1.653208 65.24725 2.418169 -2.362118      2.929273 0.03 
1 1 1 -1  14 4  o 34.35469 1.676097  165.2825       16.03922 88.77277      33.3   0.000000       0.000000 165.2825       16.03922 ?        ?        34.35469 1.676097 ?              ?        0.04 
1 1 1 -1  14 5  o 388.2453 3.663863  21066.92       397.4260 105.4492      128.9  21981.68       656.0000 20536.49       499.5348 396.4318 5.922765 383.2695 4.664989 13.16232       7.539315 0.52 
1 1 1 -1  14 6  o 194.6580 2.217986  5294.270       120.6262 93.18914      33.4   5899.125       266.6803 5138.685       135.2535 205.4121 4.646801 191.7711 2.524378 13.64096       5.288218 0.26 
1 1 1 -1  14 7  o 327.7511 3.509779  15013.73       321.3918 79.98425      -119.6 15503.11       662.2167 14862.95       367.5853 332.7877 7.122330 326.0746 4.034877 6.713074       8.185830 0.39 
1 1 1 -1  14 8  o 214.2889 3.423327  6418.219       204.9551 105.4850      -11.3  6542.701       293.7704 6300.167       286.0831 216.2976 4.861222 212.2525 4.824236 4.045120       6.848703 0.36 
1 1 1 -1  14 9  o 262.4700 4.072708  9632.304       298.6578 88.93001      -11.9  9957.280       434.9333 9342.351       410.8286 266.7349 5.836224 258.3790 5.691053 8.355896       8.151663 0.37 
1 1 1 -1  14 10 o 84.99425 2.976580  1011.006       70.57437 131.0897      -66.5  0.000000       0.000000 1011.006       70.57437 ?        ?        84.99425 2.976580 ?              ?        0.21 
1 1 1 -1  14 11 o 137.3653 2.511900  2637.420       96.40292 24.88558      -87.9  2641.143       134.6476 2633.504       138.0860 137.3807 3.510897 137.1752 3.606121 0.2055359      5.032942 0.07 
1 1 1 -1  14 12 o 241.0034 3.801705  8127.385       255.9838 66.06404      128.0  8190.789       363.1226 8064.748       360.9190 241.7406 5.376417 239.8720 5.385416 1.868515       7.609768 0.36 
1 1 1 -1  14 13 o 46.97556 1.462045  308.6645       19.16525 21.48400      -35.5  278.8191       34.20549 322.3213       23.13828 44.56452 2.760791 47.99254 1.728448 -3.428020      3.257223 0.03 
1 1 1 -1  14 14 o 52.58962 1.221874  386.4652       17.95301 39.50838      -147.9 390.1548       24.82503 382.4200       25.99409 52.80614 1.684809 52.27456 1.782416 0.5315857      2.452670 0.06 
1 1 1 -1  14 15 o 93.52640 1.589142  1222.677       41.52481 84.07480      -151.9 1209.817       51.46555 1246.665       70.29041 93.01772 1.980342 94.35002 2.669193 -1.332306      3.323604 0.25 
1 1 1 -1  14 16 o 221.1270 3.513510  6852.948       217.0670 22.52989      74.1   6852.948       217.0670 0.000000       0.000000 221.1270 3.513510 ?        ?        ?              ?        0.16 
1 1 1 -1  14 17 o 151.4504 1.884366  3207.595       79.73454 62.94265      -45.4  3080.612       108.2469 3358.218       117.8930 148.3503 2.611657 154.8765 2.724530 -6.526215      3.774098 0.31 
1 1 1 -1  14 18 o 125.3043 1.972418  2196.188       69.05192 23.38916      80.6   2172.565       81.67648 2255.379       129.2906 124.5955 2.346302 126.7323 3.655299 -2.136803      4.343540 0.09 
1 1 1 -1  14 19 f 37.16805 1.485605  193.4502       15.39601 41.79030      85.5   165.6132       21.85774 220.8609       21.68972 34.32193 2.292556 39.68530 1.962287 -5.363361      3.017679 0.05 
1 1 1 -1  14 20 o 19.52614 2.084940  53.96565       11.19841 38.54379      -172.3 32.74644       17.29559 69.28216       14.69435 15.00520 4.037489 22.11136 2.417989 -7.106162      4.706165 0.02 
1 1 1 -1  14 21 o 33.12623 1.945783  154.1209       17.92919 27.62078      -104.0 116.0919       35.27329 167.3690       20.81923 28.31886 4.617132 34.50382 2.170666 -6.184963      5.101931 0.03 
1 1 1 -1  14 22 o 133.1915 1.786894  2483.032       66.49459 27.63482      -33.0  2315.126       89.01946 2694.969       100.0127 128.4934 2.479666 138.6122 2.582515 -10.11879      3.580242 0.12 
1 1 1 -1  14 23 o 105.0753 1.608967  1545.517       47.23444 18.96209      79.4   1436.664       63.66035 1678.844       70.45430 101.2081 2.251349 109.3958 2.305132 -8.187729      3.222144 0.07 
1 1 1 -1  14 24 o 68.45351 1.491114  656.1880       28.51789 32.45047      -59.2  645.0753       40.22980 667.4125       40.43172 67.75331 2.127871 68.92236 2.102128 -1.169052      2.991117 0.09 
1 1 1 -1  14 25 o 50.48650 1.489113  357.5654       20.98162 17.62615      139.0  352.0586       30.54540 362.4847       28.87037 49.97347 2.193079 50.74004 2.040693 -0.7665710     2.995667 0.04 
1 1 1 -1  14 26 o 32.75709 2.587853  152.7676       23.49177 21.71729      60.8   152.7676       23.49177 0.000000       0.000000 32.75709 2.587853 ?        ?        ?              ?        0.04 
1 1 1 -1  14 27 o 45.95527 1.512336  297.0954       19.39111 20.34663      -32.5  304.4900       28.80981 290.9708       26.21922 46.33520 2.232018 45.33888 2.075351 0.9963150      3.047784 0.05 
1 1 1 -1  14 28 o 19.96670 2.118043  57.17985       11.63549 6.856138      -132.5 62.65945       18.83864 53.80026       14.79473 20.52086 3.405113 19.16024 2.850404 1.360619       4.440676 0.01 
1 1 1 -1  14 29 o 16.67406 2.653552  41.01798       11.94789 25.88620      -134.0 55.84021       20.11561 32.93848       14.85145 19.01824 3.916254 14.62547 3.647137 4.392766       5.351509 0.03 
1 1 1 -1  14 30 o 24.16995 2.001198  84.10105       13.39276 6.623530      -29.8  85.15592       19.87724 83.22403       18.12434 23.87060 3.050032 23.71993 2.788052 0.1506691      4.132303 0.01 
1 1 1 -1  14 31 o 21.94166 6.046738  89.24121       38.25413 24.79321      36.5   89.24121       38.25413 0.000000       0.000000 21.94166 6.046738 ?        ?        ?              ?        0.04 
1 1 1 -1  14 32 o 9.138372 3.971303  2.330183       18.87622 12.76931      -129.0 2.973434       29.27933 1.872671       24.69286 10.88015 4.828830 10.10583 4.462281 0.7743187      6.574918 0.01 
1 1 1 -1  14 33 f 14.59780 4.221149  36.52831       18.18735 19.61377      154.0  -4.228120      30.40363 59.23952       22.69590 10.29800 4.711075 18.48258 4.448992 -8.184574      6.479796 0.02 
1 1 1 -1  15 1  o 222.3789 3.489218  6911.339       216.7866 130.8095      26.7   6911.339       216.7866 0.000000       0.000000 222.3789 3.489218 ?        ?        ?              ?        0.40 
1 1 1 -1  15 2  o 174.7897 2.035175  4268.540       99.38672 41.97619      113.0  4346.257       141.9913 4193.892       139.1595 176.3600 2.881714 173.2413 2.875086 3.118744       4.070675 0.11 
1 1 1 -1  15 3  o 475.7438 4.977705  31647.39       661.6269 121.1827      88.0   32797.73       970.7400 30649.43       904.1666 484.0660 7.177736 467.9770 6.915334 16.08902       9.967032 0.65 
1 1 1 -1  15 4  o 151.7582 1.635713  3217.595       69.35374 226.1296      -108.5 3104.535       105.8429 3302.661       91.80935 149.0568 2.541552 153.7454 2.137342 -4.688522      3.320801 0.47 
1 1 1 -1  15 5  o 310.0562 3.321866  13435.82       287.7619 137.1362      95.1   14221.54       430.9506 12803.59       386.5706 318.9100 4.836693 302.6102 4.572296 16.29977       6.655786 0.58 
1 1 1 -1  15 6  o 205.0360 2.312012  5874.187       132.4436 63.28424      -70.1  6191.312       278.5335 5781.534       150.5531 210.4153 4.737937 203.4048 2.649217 7.010498       5.428296 0.22 
1 1 1 -1  15 7  o 249.2546 3.887075  8685.698       270.6930 146.0418      -81.5  8580.372       376.7606 8798.080       389.1766 247.6462 5.445314 250.7605 5.554907 -3.114273      7.778717 0.54 
1 1 1 -1  15 8  o 208.8556 3.358023  6097.739       195.9479 90.79348      -41.9  5897.215       267.2864 6330.722       288.1079 205.3282 4.659266 212.7297 4.847482 -7.401566      6.723603 0.33 
1 1 1 -1  15 9  o 104.9631 2.156996  1539.594       63.25529 98.88937      179.8  1486.717       85.83403 1602.446       93.58003 103.0853 2.983383 107.0176 3.133178 -3.932281      4.326359 0.21 
1 1 1 -1  15 10 o 169.1086 2.869499  3998.082       135.5760 148.2747      -95.9  3926.384       187.1539 4077.252       196.6663 167.5239 3.998632 170.7038 4.123593 -3.179932      5.743960 0.49 
1 1 1 -1  15 11 o 153.3785 3.858364  3294.267       165.2089 47.30653      153.1  0.000000       0.000000 3294.267       165.2089 ?        ?        153.3785 3.858364 ?              ?        0.18 
1 1 1 -1  15 12 f 160.5862 2.796689  3606.838       125.4767 23.83574      -10.7  3767.878       181.8247 3460.413       173.3783 164.0309 3.967494 157.1482 3.952021 6.882751       5.599954 0.10 
1 1 1 -1  15 13 o 200.3656 3.283142  5620.335       183.7907 51.44179      153.2  5666.139       259.8365 5574.473       260.0023 200.9672 4.627688 199.3274 4.668736 1.639832       6.573628 0.31 
1 1 1 -1  15 14 o 121.3931 1.430457  2059.598       48.51541 33.34486      -47.6  2026.442       61.13952 2115.973       79.72366 120.3939 1.817636 122.9940 2.320024 -2.600143      2.947255 0.13 
1 1 1 -1  15 16 f 139.9966 2.006245  2741.152       78.47154 23.55197      134.5  2670.279       95.01355 2893.226       139.1786 138.1333 2.461933 143.6577 3.467630 -5.524384      4.252714 0.11 
1 1 1 -1  15 17 o 50.54808 1.591368  357.5851       22.44629 41.21666      167.9  346.7975       24.73508 407.9162       53.42810 49.76736 1.781802 53.80788 3.574225 -4.040516      3.993732 0.07 
1 1 1 -1  15 18 o 133.1012 1.737207  2477.554       64.60178 23.63670      -74.3  2371.573       87.32326 2605.685       96.01552 130.1581 2.401309 136.4168 2.519200 -6.258759      3.480323 0.10 
1 1 1 -1  15 19 o 77.10630 1.706337  831.5457       36.75914 42.26096      60.6   833.5018       41.89264 824.9990       76.63764 77.15861 1.944862 76.56055 3.592853 0.5980606      4.085472 0.10 
1 1 1 -1  15 20 o 22.49030 1.836541  71.24583       11.43963 12.02885      39.9   77.56514       18.34129 67.22235       14.63511 23.34274 2.872867 21.76844 2.448771 1.574299       3.774897 0.01 
1 1 1 -1  15 21 o 162.1801 2.000885  3682.809       90.66306 85.14310      -79.2  3636.428       126.0579 3732.510       130.4908 160.9770 2.802822 163.0735 2.864083 -2.096527      4.007341 0.40 
1 1 1 -1  15 22 o 144.1318 1.866321  2909.322       75.15484 51.09149      22.8   2763.784       101.6116 3085.096       111.6689 140.3171 2.591922 148.2198 2.696590 -7.902786      3.740275 0.26 
1 1 1 -1  15 23 o 53.48132 1.500967  400.7362       22.40549 44.89717      173.9  377.3871       32.26035 422.4940       31.14154 51.80513 2.234126 54.84873 2.035715 -3.043602      3.022491 0.09 
1 1 1 -1  15 24 f 73.22233 1.467819  751.1329       30.02804 40.78416      -1.1   733.5941       42.00688 769.4600       42.94063 72.22771 2.083819 73.97462 2.079726 -1.746910      2.944072 0.14 
1 1 1 -1  15 25 f 28.74849 2.430629  117.4573       19.34014 21.71873      159.9  113.2323       21.06480 140.1353       48.80316 28.16421 2.710434 30.28532 5.980031 -2.121109      6.565609 0.03 
1 1 1 -1  15 26 o 40.43616 1.536441  229.9703       17.32631 31.00881      -10.5  222.2167       25.49917 236.6205       23.61532 39.57689 2.316200 40.90494 2.073126 -1.328045      3.108477 0.07 
1 1 1 -1  15 27 o 35.72904 1.621084  180.1335       16.14005 22.52582      178.6  189.1902       23.17793 171.6074       22.48864 36.43987 2.288152 34.68470 2.334269 1.755165       3.268708 0.05 
1 1 1 -1  15 28 o 38.47069 2.860454  214.8435       30.52508 26.57117      -33.6  214.8435       30.52508 0.000000       0.000000 38.47069 2.860454 ?        ?        ?              ?        0.07 
1 1 1 -1  15 29 o 19.79654 2.174097  56.73831       11.82719 16.95016      94.1   49.57790       17.31306 63.00390       16.19518 17.97248 3.573762 20.61124 2.891800 -2.638767      4.597204 0.02 
1 1 1 -1  15 30 o 13.25507 2.985225  26.93995       10.78864 12.69586      -176.7 13.17214       16.23777 37.82132       14.43562 10.39393 3.987632 15.59071 3.409259 -5.196782      5.246356 0.01 
1 1 1 -1  15 31 o 11.19390 4.319682  16.59516       19.13278 30.36648      -11.2  -1.039079      30.14331 28.49302       24.75979 10.77571 4.832868 13.44010 4.973920 -2.664390      6.935163 0.02 
1 1 1 -1  15 32 o 7.274508 3.337487  -7.271312      15.40659 6.979025      135.6  17.56942       27.28345 -18.90050      18.66774 11.98386 4.969861 7.107163 3.388776 4.876698       6.015257 0.00 
1 1 1 -1  15 33 o 21.56637 3.359438  74.13342       19.58292 24.22778      143.0  45.43224       31.77874 91.70476       24.86504 15.28731 5.639024 23.53141 3.919905 -8.244107      6.867623 0.04 
1 1 1 -1  16 1  o 179.0067 2.086526  4477.168       104.3528 90.95233      103.6  4732.286       216.7200 4400.166       119.0642 183.9812 4.216138 177.4551 2.401497 6.526123       4.852114 0.27 
1 1 1 -1  16 2  o 211.9408 2.382003  6276.562       141.0482 116.5811      171.0  6652.683       209.3713 5964.021       190.8566 218.1684 3.434902 206.5720 3.306928 11.59637       4.768053 0.40 
1 1 1 -1  16 3  o 92.71454 1.383470  1200.924       35.83675 146.1918      -6.0   1312.421       51.99449 1100.025       49.46193 96.91889 1.920163 88.72993 1.995217 8.188957       2.769100 0.23 
1 1 1 -1  16 4  o 165.9118 1.752028  3845.937       81.21368 43.39405      -59.0  3674.885       122.8116 3978.870       108.2657 162.1630 2.710671 168.7456 2.296401 -6.582535      3.552632 0.13 
1 1 1 -1  16 5  o 475.8026 10.01181  31796.84       1330.915 117.3185      155.4  0.000000       0.000000 31796.84       1330.915 ?        ?        475.8026 10.01181 ?              ?        0.70 
1 1 1 -1  16 6  o 90.75987 2.769451  1152.325       70.14391 29.75789      57.0   1152.325       70.14391 0.000000       0.000000 90.75987 2.769451 ?        ?        ?              ?        0.05 
1 1 1 -1  16 7  o 41.55444 1.211313  241.4517       14.04821 72.99467      -160.1 261.2497       29.91301 235.8495       15.91216 43.16382 2.491025 41.06282 1.388977 2.101002       2.852098 0.06 
1 1 1 -1  16 8  o 48.15658 1.909072  324.5718       25.63465 108.1109      -101.5 359.2183       34.26628 280.5379       38.63058 50.63832 2.429098 44.68625 3.113664 5.952072       3.949104 0.11 
1 1 1 -1  16 9  o 224.7258 3.574010  7064.336       224.3983 68.05012      147.1  7031.589       314.2005 7098.429       320.5901 224.0579 5.019216 225.1109 5.097331 -1.053040      7.153692 0.35 
1 1 1 -1  16 10 o 207.0293 3.348983  5996.315       193.7116 60.92382      -56.4  6107.285       276.6509 5889.577       271.3258 208.7816 4.742736 205.0274 4.736618 3.754242       6.702917 0.32 
1 1 1 -1  16 11 o 60.19096 1.957331  506.9627       32.87218 55.10495      68.6   522.3084       43.79907 487.1696       49.74263 61.05932 2.573219 58.93180 3.031307 2.127518       3.976214 0.09 
1 1 1 -1  16 12 o 126.1540 2.403317  2225.881       84.70770 6.059461      -19.2  2287.844       119.6960 2163.713       119.8938 127.7817 3.355645 124.2528 3.457022 3.528923       4.817817 0.03 
1 1 1 -1  16 13 o 115.6314 3.369023  1874.581       108.7244 18.36868      -105.9 0.000000       0.000000 1874.581       108.7244 ?        ?        115.6314 3.369023 ?              ?        0.07 
1 1 1 -1  16 14 o 201.0517 3.307769  5663.271       185.8035 22.40912      -19.7  5799.820       265.6309 5532.459       259.9915 203.1640 4.679731 198.4236 4.689808 4.740479       6.625268 0.15 
1 1 1 -1  16 15 o 135.0257 1.954906  2549.818       73.74848 49.52607      7.1    2549.818       73.74848 0.000000       0.000000 135.0257 1.954906 ?        ?        ?              ?        0.23 
1 1 1 -1  16 16 o 71.65340 1.277199  717.6074       25.56854 48.29396      68.7   658.4245       33.55008 799.6044       39.49064 68.59663 1.752006 75.61331 1.869326 -7.016678      2.562012 0.12 
1 1 1 -1  16 17 o 117.0981 1.601637  1917.279       52.39922 9.782867      -169.0 1888.462       72.05770 1949.618       76.33449 116.1650 2.220211 118.0218 2.314983 -1.856766      3.207566 0.04 
1 1 1 -1  16 18 o 101.1302 1.667882  1430.338       47.12561 16.73762      -90.4  1377.805       57.54376 1537.325       82.12021 99.22456 2.075717 104.6970 2.809946 -5.472412      3.493479 0.06 
1 1 1 -1  16 19 o 64.60354 1.589341  583.7313       28.68694 49.84888      128.9  556.1105       48.97025 598.1618       35.39617 62.91686 2.792789 65.34937 1.940821 -2.432503      3.400949 0.11 
1 1 1 -1  16 20 o 48.00642 1.780925  322.9627       23.84527 59.43074      -83.6  324.2422       26.28470 317.0135       56.67764 48.08551 1.960603 47.19241 4.347446 0.8931007      4.769094 0.09 
1 1 1 -1  16 21 o 75.14144 1.423172  789.8257       29.87774 13.91529      51.6   739.3528       40.84652 847.9058       43.81668 72.62356 2.015054 77.77579 2.018140 -5.152229      2.851900 0.04 
1 1 1 -1  16 22 o 69.35621 2.015662  674.8834       39.01692 34.83937      -147.2 674.8834       39.01692 0.000000       0.000000 69.35621 2.015662 ?        ?        ?              ?        0.09 
1 1 1 -1  16 23 o 17.15798 2.157267  41.99002       10.11339 49.46921      20.8   50.25095       18.00372 38.18150       12.22436 18.51971 3.609265 16.23397 2.796085 2.285736       4.565619 0.04 
1 1 1 -1  16 24 o 36.08038 3.008154  185.6896       30.04804 63.67141      170.8  193.2637       36.93385 170.8627       51.67546 36.63721 3.657012 33.72448 5.686430 2.912727       6.760859 0.12 
1 1 1 -1  16 25 o 47.38795 1.449278  315.3403       19.16549 15.93750      24.1   302.5366       27.45824 327.5042       26.76330 46.27517 2.129510 48.18376 1.992352 -1.908585      2.916210 0.04 
1 1 1 -1  16 26 o 22.15814 1.832467  69.66464       11.24303 44.19473      -108.2 58.63235       17.92991 76.81337       14.43310 19.94628 3.335058 23.18630 2.256523 -3.240023      4.026724 0.06 
1 1 1 -1  16 27 o 43.92960 2.768215  278.0552       33.80291 7.451695      -144.9 278.0552       33.80291 0.000000       0.000000 43.92960 2.768215 ?        ?        ?              ?        0.02 
1 1 1 -1  16 28 o 19.47003 2.215416  54.86015       11.83717 25.59108      99.8   50.68691       17.97552 58.05549       15.72907 18.18728 3.664342 19.79036 2.933389 -1.603081      4.693844 0.03 
1 1 1 -1  16 29 o 7.895936 3.027353  6.716712       9.354816 19.27381      128.0  6.364338       14.75208 6.953717       12.09849 9.052378 3.693484 8.575203 3.397729 0.4771748      5.018604 0.01 
1 1 1 -1  16 30 o 18.90510 4.507910  59.53540       23.47393 20.63611      -17.6  84.19955       37.23969 43.27426       30.23769 21.30804 6.001230 15.81154 5.541372 5.496495       8.168327 0.03 
1 1 1 -1  16 31 o 9.248494 3.591749  10.22910       13.29081 11.57240      -131.4 -15.83158      28.28022 17.61686       15.05728 9.296149 4.352270 10.88288 3.900910 -1.586732      5.844600 0.01 
1 1 1 -1  16 32 o 29.88769 2.558424  134.1096       21.15838 25.96104      163.4  53.35757       32.04702 196.5102       28.17120 16.49306 5.709443 35.94435 2.827961 -19.45129      6.371428 0.06 
1 1 1 -1  16 33 o 20.06176 4.308173  69.80026       23.42628 5.707002      53.0   0.000000       0.000000 69.80026       23.42628 ?        ?        20.06176 4.308173 ?              ?        0.01 
1 1 1 -1  17 1  o 282.9395 2.738309  11188.21       216.4646 69.84518      -149.8 10939.82       333.3718 11369.27       284.6285 279.6927 4.266158 285.1755 3.572361 -5.482758      5.564339 0.35 
1 1 1 -1  17 2  o 79.74888 1.351302  888.5424       30.10842 173.6494      -4.5   957.9155       58.32741 863.3426       35.15408 82.75365 2.525710 78.60812 1.600654 4.145531       2.990201 0.26 
1 1 1 -1  17 3  o 103.7120 2.101411  1503.008       60.89064 53.34428      151.3  0.000000       0.000000 1503.008       60.89064 ?        ?        103.7120 2.101411 ?              ?        0.11 
1 1 1 -1  17 4  o 123.6491 1.860318  2136.327       64.26711 40.52639      -155.5 2275.212       81.05029 1901.126       105.4745 127.5974 2.273536 116.5703 3.241683 11.02715       3.959479 0.10 
1 1 1 -1  17 5  o 105.6139 1.309309  1558.407       38.63438 94.94349      92.9   1714.211       63.98862 1469.029       48.46510 110.7564 2.067869 102.5359 1.691773 8.220512       2.671737 0.21 
1 1 1 -1  17 6  o 361.4223 3.835891  18271.87       387.3397 103.7890      -180.0 19364.56       822.2114 17960.19       439.1196 371.2740 7.926439 358.2539 4.387136 13.02008       9.059547 0.65 
1 1 1 -1  17 7  o 368.4068 4.512265  18999.98       464.4437 84.34572      48.2   18520.46       783.7958 19259.46       576.5701 362.9885 7.728573 370.7097 5.566822 -7.721252      9.524722 0.61 
1 1 1 -1  17 8  o 160.0932 2.192215  3582.473       98.05439 87.04333      -170.4 3573.086       171.4619 3587.035       119.5286 159.7859 3.840770 160.1722 2.671000 -0.3863525     4.678221 0.34 
1 1 1 -1  17 9  o 166.8486 2.842622  3893.572       132.5111 112.7653      13.3   4086.801       192.6708 3720.135       182.5376 170.8342 4.036735 162.9933 4.008406 7.840897       5.688809 0.45 
1 1 1 -1  17 10 o 86.98684 2.029857  1057.825       49.33213 78.49865      -73.1  1022.082       65.88491 1103.436       74.42553 85.43273 2.763903 88.75204 3.005798 -3.319313      4.083379 0.19 
1 1 1 -1  17 11 o 110.9974 2.237604  1723.004       69.39162 64.36366      -29.7  1661.838       93.34121 1798.574       103.7514 108.9134 3.070541 113.2864 3.281430 -4.372986      4.493996 0.24 
1 1 1 -1  17 12 f 189.1546 3.141765  5010.755       166.0356 78.72147      133.3  4930.897       229.1923 5098.953       240.8617 187.4206 4.376955 190.5561 4.524120 -3.135498      6.294870 0.47 
1 1 1 -1  17 13 f 85.14237 2.067082  1013.872       49.17160 39.71395      -36.7  1007.568       66.06479 1021.700       73.62643 84.79054 2.792574 85.35284 3.092598 -0.5622940     4.166849 0.12 
1 1 1 -1  17 14 o 122.2952 3.497460  2098.782       119.3787 58.04028      -11.9  0.000000       0.000000 2098.782       119.3787 ?        ?        122.2952 3.497460 ?              ?        0.25 
1 1 1 -1  17 15 o 111.4126 2.315578  1737.089       72.07829 30.85389      140.3  1677.116       96.25151 1813.661       108.7588 109.3443 3.153948 113.6702 3.428495 -4.325859      4.658537 0.13 
1 1 1 -1  17 16 o 27.79001 1.142359  108.1179       8.850654 36.40553      95.7   139.1427       12.63202 78.20063       12.40451 31.51554 1.438414 23.56829 1.899914 7.947256       2.383004 0.04 
1 1 1 -1  17 17 o 96.72417 2.002643  1309.076       54.11897 16.93028      -144.3 1309.076       54.11897 0.000000       0.000000 96.72417 2.002643 ?        ?        ?              ?        0.06 
1 1 1 -1  17 18 o 72.03008 1.599608  725.6536       32.19128 54.77254      -42.9  676.9957       54.64765 751.5105       39.83664 69.42860 2.823117 73.25520 1.948135 -3.826591      3.430047 0.13 
1 1 1 -1  17 19 o 37.08337 1.441372  192.6148       14.90522 49.58278      -24.3  176.4585       20.42405 211.0241       21.80164 35.43910 2.071794 38.77072 2.019642 -3.331615      2.893317 0.06 
1 1 1 -1  17 20 o 45.73572 1.428225  292.8724       18.22764 58.33112      -93.7  266.2809       23.80324 330.5725       28.34238 43.56238 1.960777 48.53276 2.095148 -4.970379      2.869546 0.09 
1 1 1 -1  17 21 o 113.9483 1.927776  1819.235       61.37269 43.53323      128.5  1780.283       70.42673 1942.185       125.1223 112.6637 2.237395 117.1646 3.827460 -4.500877      4.433440 0.19 
1 1 1 -1  17 22 o 30.39785 1.509003  129.7126       12.77568 48.15973      -112.4 133.4085       19.25475 126.8059       17.07591 30.73797 2.257838 29.99228 2.050138 0.7456894      3.049737 0.06 
1 1 1 -1  17 23 o 31.06079 1.549171  135.5808       13.40138 29.91120      78.6   135.3040       20.54385 135.7858       17.68146 30.90116 2.398320 31.01497 2.052034 -0.1138058     3.156388 0.05 
1 1 1 -1  17 24 o 36.42705 1.485816  186.4449       15.08993 11.45766      -60.1  174.9068       22.21438 196.3303       20.56205 35.14152 2.274796 37.29950 1.980212 -2.157974      3.015947 0.02 
1 1 1 -1  17 25 o 56.10049 1.641183  442.9093       25.69611 26.32878      -87.7  385.7634       44.80817 470.9118       31.36628 51.85764 3.106916 57.76276 1.946369 -5.905113      3.666235 0.09 
1 1 1 -1  17 26 o 43.47882 1.621144  266.6952       19.65844 16.45482      -149.6 254.9476       32.95658 273.1837       24.49294 42.09356 2.818550 43.89291 2.002541 -1.799351      3.457512 0.05 
1 1 1 -1  17 27 o 14.94799 2.454264  32.79580       9.894385 22.01513      44.8   30.06924       16.48582 34.33090       12.37002 13.99063 4.010635 15.13363 3.031368 -1.142994      5.027364 0.02 
1 1 1 -1  17 28 o 13.28799 2.754654  26.54985       9.890657 20.94209      -38.5  21.14311       16.26535 29.72202       12.45871 11.99721 4.070133 13.92755 3.259763 -1.930340      5.214598 0.02 
1 1 1 -1  17 29 o 33.27724 1.800319  158.6250       16.67583 11.43908      165.1  122.5301       22.37038 203.7671       25.01737 28.71142 2.825300 37.37418 2.408672 -8.662756      3.712683 0.03 
1 1 1 -1  17 30 o 10.68785 3.621305  17.26973       12.87555 11.90638      22.2   27.27080       29.58181 14.93226       14.30127 13.50011 5.324272 10.32877 3.787470 3.171342       6.533973 0.01 
1 1 1 -1  17 31 o 11.72847 3.657806  22.21380       13.28158 24.02150      -148.1 1.486458       18.44850 44.51558       19.13635 8.887339 3.892853 16.17422 4.198483 -7.286882      5.725519 0.02 
1 1 1 -1  17 32 o 20.62023 3.974024  71.44263       22.06456 4.745665      77.9   0.000000       0.000000 71.44263       22.06456 ?        ?        20.62023 3.974024 ?              ?        0.01 
1 1 1 -1  18 1  o 68.33277 1.283679  652.3818       24.50735 80.02879      -104.7 743.6191       34.33966 557.6743       34.98664 72.95090 1.684824 63.14081 1.985736 9.810085       2.604185 0.13 
1 1 1 -1  18 2  o 102.8938 1.325234  1479.205       38.09715 12.92334      79.3   1689.884       63.03775 1357.978       47.81776 109.9651 2.051800 98.58173 1.736129 11.38335       2.687755 0.03 
1 1 1 -1  18 3  o 197.6890 2.595549  5462.957       143.3582 107.1137      -158.0 5277.022       169.1364 5937.319       270.1544 194.2678 3.116201 205.9413 4.695240 -11.67355      5.635244 0.45 
1 1 1 -1  18 4  o 212.0162 2.751964  6284.347       163.0131 168.8363      52.8   6326.902       281.1637 6262.798       200.0719 212.5693 4.734214 211.6098 3.384070 0.9594879      5.819339 0.66 
1 1 1 -1  18 5  o 182.9707 1.903276  4678.691       97.29581 77.34657      70.0   5567.681       177.8371 4298.919       116.2347 199.5231 3.190204 175.3674 2.372335 24.15567       3.975598 0.35 
1 1 1 -1  18 6  o 73.09175 1.439497  746.5069       29.39612 53.00702      -94.0  668.0201       49.81240 788.4469       36.41273 69.07384 2.585713 75.11235 1.735127 -6.038506      3.113933 0.11 
1 1 1 -1  18 7  o 52.54300 1.395553  386.0495       20.46857 47.93196      25.8   429.6870       36.56835 366.1401       24.70045 55.38701 2.368593 51.15498 1.730740 4.232033       2.933547 0.07 
1 1 1 -1  18 8  o 176.7541 2.062302  4367.619       101.8433 45.39566      -110.7 4707.460       218.1203 4272.876       115.1679 183.2783 4.259653 174.8065 2.358106 8.471817       4.868810 0.23 
1 1 1 -1  18 9  o 175.3828 4.128465  4312.148       202.2957 50.82824      145.2  4312.148       202.2957 0.000000       0.000000 175.3828 4.128465 ?        ?        ?              ?        0.29 
1 1 1 -1  18 10 o 50.85354 1.903791  362.0845       27.00125 91.00568      174.1  348.5239       34.57597 383.2808       43.22799 49.84965 2.490457 52.24046 2.974028 -2.390816      3.879075 0.16 
1 1 1 -1  18 11 o 67.51149 1.951202  637.8805       36.76503 50.22901      80.5   650.4506       48.70541 621.2319       56.05250 68.12874 2.563370 66.53690 3.023136 1.591835       3.963611 0.13 
1 1 1 -1  18 12 o 91.46459 2.098986  1170.132       53.63809 21.90766      -27.6  1129.217       71.27647 1223.558       81.44862 89.75912 2.845810 93.40586 3.125437 -3.646736      4.226937 0.07 
1 1 1 -1  18 13 o 69.44839 2.002822  675.1735       38.82054 29.87514      163.3  707.3603       52.15051 635.1729       58.13717 71.03275 2.632334 67.25719 3.102241 3.775558       4.068548 0.08 
1 1 1 -1  18 14 o 38.87241 2.218943  212.1283       23.99887 29.64425      173.4  227.4476       30.20737 185.9112       39.51714 40.21023 2.704575 36.16892 3.976054 4.041306       4.808714 0.04 
1 1 1 -1  18 15 o 84.58539 2.125948  1001.791       50.20124 50.39297      21.4   939.0093       64.85889 1095.606       79.28471 81.81464 2.841761 88.33115 3.218038 -6.516502      4.293178 0.15 
1 1 1 -1  18 16 o 206.9368 4.920133  6042.354       284.4627 31.44178      -101.4 0.000000       0.000000 6042.354       284.4627 ?        ?        206.9368 4.920133 ?              ?        0.22 
1 1 1 -1  18 17 o 85.16643 2.219990  1016.281       52.77885 43.57660      -139.9 959.6343       65.92775 1117.377       88.07365 82.67517 2.858486 89.10371 3.544924 -6.428543      4.553837 0.13 
1 1 1 -1  18 18 o 71.99681 1.149550  724.6386       23.12341 15.18943      -20.0  707.7744       28.47812 757.2728       39.61538 71.13987 1.432806 73.52665 1.930119 -2.386780      2.403808 0.04 
1 1 1 -1  18 19 o 104.0538 1.343490  1514.224       39.05740 48.15834      -41.5  1507.162       49.05840 1526.450       64.54582 103.7764 1.692015 104.3715 2.213479 -0.5951157     2.786109 0.17 
1 1 1 -1  18 20 o 39.20235 1.245460  215.1614       13.62390 77.30322      131.7  212.3283       17.15500 219.9997       22.41868 38.91674 1.581061 39.56912 2.034715 -0.6523781     2.576785 0.12 
1 1 1 -1  18 21 o 97.36850 1.447739  1327.157       39.38397 24.66598      21.0   1308.291       46.15616 1377.672       75.52657 96.63432 1.709572 98.90311 2.735876 -2.268791      3.226090 0.10 
1 1 1 -1  18 22 o 54.61235 1.513574  418.2543       23.07206 35.28539      179.6  424.2411       24.99922 383.8537       59.92529 54.98537 1.629100 51.65102 4.188512 3.334351       4.494174 0.10 
1 1 1 -1  18 23 o 29.58915 1.412353  123.0151       11.64209 6.514863      -23.2  127.4846       16.77848 118.8653       16.16734 30.03565 2.011011 28.99845 2.007904 1.037199       2.841803 0.01 
1 1 1 -1  18 24 o 61.55861 1.270794  531.2954       21.85621 35.75854      20.9   506.5387       27.96954 570.1203       35.02630 60.00550 1.669959 63.57564 1.974329 -3.570145      2.585873 0.13 
1 1 1 -1  18 25 o 49.18747 1.766804  341.5048       24.24084 12.55149      -110.0 341.5048       24.24084 0.000000       0.000000 49.18747 1.766804 ?        ?        ?              ?        0.04 
1 1 1 -1  18 26 o 26.37877 1.722900  98.73500       12.62822 23.39661      122.5  86.85630       21.93994 104.6200       15.44275 24.22019 3.330332 27.06933 2.057316 -2.849142      3.914544 0.05 
1 1 1 -1  18 27 o 21.57251 1.672632  66.32596       10.00249 14.56176      59.9   60.08671       14.65582 71.76624       13.68531 20.22036 2.658586 22.27950 2.228431 -2.059147      3.469003 0.02 
1 1 1 -1  18 28 o 7.519017 2.807481  6.607888       7.921478 26.45621      -28.3  -2.308306      12.72919 12.24322       10.11977 7.254788 3.203596 9.347861 3.209539 -2.093073      4.534773 0.01 
1 1 1 -1  18 29 o 17.41362 2.423936  45.07357       11.47369 13.79422      -129.1 -1.603960      19.66031 69.18227       14.12939 8.935943 3.961916 21.65679 2.374035 -12.72084      4.618747 0.02 
1 1 1 -1  18 30 o 14.10949 3.346891  31.81785       12.99309 6.457053      83.3   -11.72826      18.68737 72.56936       18.07780 7.675260 3.575044 21.68332 3.069808 -14.00806      4.712183 0.01 
1 1 1 -1  18 31 o 14.43050 4.357545  36.34197       19.04022 7.570317      -1.6   0.000000       0.000000 36.34197       19.04022 ?        ?        14.43050 4.357545 ?              ?        0.01 
1 1 1 -1  18 32 o 25.85208 3.417003  107.6318       24.07662 14.48451      127.0  0.000000       0.000000 107.6318       24.07662 ?        ?        25.85208 3.417003 ?              ?        0.03 
1 1 1 -1  19 1  o 194.7843 2.229692  5303.591       121.3416 46.56506      -44.6  5571.882       177.9286 5070.328       165.9073 199.5826 3.190894 190.3937 3.118903 9.188889       4.461991 0.25 
1 1 1 -1  19 2  o 80.46564 1.209089  904.6633       27.18188 26.78354      -22.7  942.7842       41.07079 874.9511       36.25922 82.13389 1.789781 79.12670 1.640154 3.007187       2.427637 0.06 
1 1 1 -1  19 3  o 47.32994 1.073435  312.9853       14.19458 50.98192      -11.5  383.4481       22.14409 263.8384       18.49379 52.36131 1.515282 43.42490 1.526695 8.936413       2.151018 0.07 
1 1 1 -1  19 4  o 112.1751 1.779707  1758.667       55.77710 4.663824      86.8   1703.661       92.70813 1789.873       69.82909 110.3165 3.010738 113.1512 2.208851 -2.834740      3.734108 0.01 
1 1 1 -1  19 5  o 214.0951 2.398668  6409.362       143.4788 25.96679      30.0   6657.284       294.6125 6332.278       164.2767 217.8729 4.839910 212.7701 2.763469 5.102829       5.573283 0.16 
1 1 1 -1  19 6  f 110.2997 1.509595  1700.258       46.52060 64.10301      -137.4 1685.710       92.38905 1705.200       53.84466 109.7153 3.016859 110.4519 1.744852 -0.7366104     3.485104 0.21 
1 1 1 -1  19 7  o 134.5476 1.697688  2530.463       63.81822 11.46010      67.1   2629.684       131.7120 2500.023       72.95383 136.9859 3.444159 133.7226 1.952686 3.263306       3.959194 0.06 
1 1 1 -1  19 8  o 97.84709 1.419706  1338.097       38.81119 28.26637      -176.6 1483.280       83.38361 1297.945       43.85087 102.8984 2.903326 96.36047 1.628803 6.537895       3.329009 0.10 
1 1 1 -1  19 9  o 123.8312 2.354746  2145.270       81.46759 32.67322      43.2   2083.505       110.4076 2219.095       120.7050 121.9120 3.244350 125.7924 3.437694 -3.880432      4.726896 0.15 
1 1 1 -1  19 10 o 14.62345 3.865040  31.07114       16.02728 81.27345      148.9  31.07114       16.02728 0.000000       0.000000 14.62345 3.865040 ?        ?        ?              ?        0.04 
1 1 1 -1  19 11 o 26.42649 2.505067  98.61585       18.27481 77.41623      -106.0 113.3037       21.07638 54.12146       36.68341 28.32098 2.696136 19.60806 6.073170 8.712919       6.644739 0.08 
1 1 1 -1  19 12 o 81.63499 2.028218  932.2331       46.25958 90.54674      45.6   899.0962       60.74905 977.9676       71.36833 80.08179 2.719101 83.48497 3.064956 -3.403175      4.097251 0.27 
1 1 1 -1  19 13 o 94.13609 2.148143  1239.966       56.49762 98.46505      -159.4 1236.544       76.04189 1244.183       84.41131 93.89788 2.902071 94.14581 3.213854 -0.2479248     4.330227 0.35 
1 1 1 -1  19 14 o 111.7031 3.415268  1752.550       106.4609 80.13827      -38.5  0.000000       0.000000 1752.550       106.4609 ?        ?        111.7031 3.415268 ?              ?        0.32 
1 1 1 -1  19 15 o 94.69643 2.201322  1255.301       58.24088 46.73271      -20.1  1297.082       78.94838 1205.415       86.26752 96.13664 2.942762 92.61177 3.339503 3.524872       4.451082 0.16 
1 1 1 -1  19 16 o 15.84794 4.162758  36.65875       18.66595 38.57283      155.0  37.33503       20.50181 33.38190       45.12933 16.03101 4.430112 17.73966 6.684815 -1.708654      8.019517 0.02 
1 1 1 -1  19 17 o 39.00183 4.624027  217.8990       49.40750 40.79628      -16.6  0.000000       0.000000 217.8990       49.40750 ?        ?        39.00183 4.624027 ?              ?        0.06 
1 1 1 -1  19 18 o 36.74112 2.583020  190.2996       26.34600 32.30698      92.8   180.6786       30.82618 216.3713       50.74514 35.71950 3.120188 38.79428 4.782994 -3.074783      5.710745 0.04 
1 1 1 -1  19 19 o 103.5807 3.129210  1511.352       90.45363 63.21059      -158.1 1511.352       90.45363 0.000000       0.000000 103.5807 3.129210 ?        ?        ?              ?        0.26 
1 1 1 -1  19 20 o 69.45148 1.327531  674.9581       25.75948 5.795557      136.5  658.1564       27.31383 810.1032       77.46538 68.57275 1.425674 75.57691 3.679722 -7.004158      3.946251 0.02 
1 1 1 -1  19 21 o 41.39441 1.122149  239.9266       12.96589 19.26265      151.0  234.0728       16.14613 250.5560       21.75730 40.85748 1.416588 42.21896 1.849019 -1.361481      2.329290 0.04 
1 1 1 -1  19 22 o 54.49335 1.192625  415.8269       18.15759 23.07376      -101.2 423.4429       21.99138 399.5134       32.18544 54.94224 1.433860 53.22334 2.168989 1.718903       2.600090 0.07 
1 1 1 -1  19 23 o 39.62580 1.263567  220.3209       13.97114 34.18628      25.6   210.0706       17.53461 238.1421       23.12044 38.63539 1.628076 41.06062 2.021608 -2.425228      2.595675 0.08 
1 1 1 -1  19 24 o 5.489463 2.153311  2.515811       4.815827 23.12721      -105.6 0.2297014      10.48572 3.126935       5.421433 7.071704 3.014792 5.904712 2.293742 1.166992       3.788169 0.01 
1 1 1 -1  19 25 o 10.89568 2.317914  17.52080       6.838982 42.13578      148.9  -1.232683      12.05598 26.41891       8.304443 7.309464 3.175167 13.44838 2.292320 -6.138914      3.916174 0.03 
1 1 1 -1  19 26 o 8.338711 2.633042  9.953361       6.860991 36.95265      47.4   17.29804       13.68985 7.489771       7.928602 11.02650 3.734077 7.798537 2.826067 3.227961       4.682947 0.02 
1 1 1 -1  19 27 o 19.52370 1.731086  54.59796       9.344830 25.75728      -64.9  45.93575       13.22975 63.22318       13.20147 17.54476 2.792440 20.83163 2.306849 -3.286867      3.622054 0.04 
1 1 1 -1  19 28 o 14.47370 4.038780  33.94077       16.94938 25.32687      -155.1 33.94077       16.94938 0.000000       0.000000 14.47370 4.038780 ?        ?        ?              ?        0.03 
1 1 1 -1  19 29 o 7.031223 2.873261  3.644201       8.944410 9.066507      9.4    -13.59622      15.24102 12.70133       11.04677 6.670403 3.145449 9.443109 3.345925 -2.772706      4.592282 0.00 
1 1 1 -1  19 30 o 42.56499 2.589370  271.9441       30.64772 8.267476      -48.4  0.000000       0.000000 271.9441       30.64772 ?        ?        42.56499 2.589370 ?              ?        0.03 
1 1 1 -1  19 31 o 23.03551 3.304208  84.88705       20.65748 19.91276      152.4  0.000000       0.000000 84.88705       20.65748 ?        ?        23.03551 3.304208 ?              ?        0.04 
1 1 1 -1  20 1  o 259.6088 2.545632  9426.780       184.6400 82.46646      145.4  9826.229       301.8687 9188.005       233.3897 264.7923 4.080392 256.1972 3.260592 8.595062       5.223127 0.56 
1 1 1 -1  20 2  o 132.0483 1.394959  2436.769       51.46416 72.70158      92.7   2745.791       94.43797 2306.232       61.37886 140.1175 2.412368 128.4502 1.710304 11.66724       2.957137 0.29 
1 1 1 -1  20 3  o 99.34690 1.199855  1379.175       33.30380 58.49426      -123.0 1538.595       58.55372 1302.939       40.49123 104.9040 1.997799 96.55396 1.500998 8.350006       2.498839 0.21 
1 1 1 -1  20 4  o 94.15497 1.617449  1239.136       42.54854 82.08649      -32.4  1071.544       66.85416 1353.236       55.16273 87.46661 2.739119 98.37907 2.006930 -10.91246      3.395665 0.28 
1 1 1 -1  20 5  o 74.86817 1.518650  783.4547       31.76623 19.44460      -56.2  0.000000       0.000000 783.4547       31.76623 ?        ?        74.86817 1.518650 ?              ?        0.06 
1 1 1 -1  20 6  o 44.92816 1.229376  282.3005       15.41721 14.65411      94.1   264.8782       29.36279 288.9318       18.11519 43.44395 2.428788 45.44428 1.428541 -2.000332      2.817755 0.03 
1 1 1 -1  20 7  o 61.85521 1.420871  534.7797       24.55510 61.49940      122.0  0.000000       0.000000 534.7797       24.55510 ?        ?        61.85521 1.420871 ?              ?        0.15 
1 1 1 -1  20 8  o 143.2780 1.777393  2870.364       71.14982 50.80754      -21.5  2935.240       144.9203 2849.759       81.67033 144.6856 3.585034 142.7415 2.047874 1.944061       4.128711 0.28 
1 1 1 -1  20 9  o 95.19303 1.410621  1266.644       37.51683 23.21358      -134.4 1263.853       75.42197 1267.562       43.24675 94.95742 2.846090 95.21804 1.625636 -0.2606201     3.277639 0.09 
1 1 1 -1  20 10 o 25.26705 2.472994  90.21387       17.23447 30.49203      -61.5  119.5294       20.96464 29.10413       30.26872 29.10331 2.605853 15.51723 5.534378 13.58607       6.117174 0.03 
1 1 1 -1  20 11 o 69.15035 1.973614  669.4423       38.09106 29.52618      16.4   672.0305       50.16855 665.9194       58.53090 69.22907 2.598386 68.86432 3.049711 0.3647537      4.006538 0.08 
1 1 1 -1  20 12 o 67.30499 2.600737  635.3638       48.81310 29.25196      167.8  635.3638       48.81310 0.000000       0.000000 67.30499 2.600737 ?        ?        ?              ?        0.08 
1 1 1 -1  20 13 o 56.34978 3.399761  447.2564       53.27539 51.21126      -104.9 0.000000       0.000000 447.2564       53.27539 ?        ?        56.34978 3.399761 ?              ?        0.11 
1 1 1 -1  20 14 o 82.41766 2.122041  951.4404       48.82289 37.67648      33.6   951.0406       64.03590 951.9954       75.45216 82.32069 2.788245 82.28828 3.288505 0.3240967E-01  4.311447 0.12 
1 1 1 -1  20 15 o 44.32164 2.223447  275.7793       27.44506 17.47031      81.6   280.1559       33.35027 266.5969       48.30708 44.62251 2.687523 43.32719 4.037070 1.295319       4.849816 0.03 
1 1 1 -1  20 16 o 114.7526 2.399319  1845.560       76.92393 13.90352      94.1   1777.185       100.5210 1942.185       119.4971 112.4183 3.203701 117.4117 3.647222 -4.993385      4.854475 0.06 
1 1 1 -1  20 17 o 149.1214 2.752684  3121.778       114.6851 10.53788      165.7  3141.490       157.4077 3099.476       167.4347 149.2209 3.778637 148.1107 4.050011 1.110199       5.539015 0.06 
1 1 1 -1  20 18 o 77.82291 3.543833  855.9365       76.85114 12.48037      126.6  0.000000       0.000000 855.9365       76.85114 ?        ?        77.82291 3.543833 ?              ?        0.04 
1 1 1 -1  20 19 o 20.17274 3.952677  59.61246       21.48046 38.28897      153.3  40.14231       24.11863 134.2915       47.23537 16.61161 4.877500 30.05117 5.836370 -13.43956      7.606130 0.03 
1 1 1 -1  20 20 o 46.82988 2.295612  309.0839       29.94380 8.820136      50.2   281.3018       34.99661 384.9995       57.85072 44.56717 2.825148 51.83225 4.026384 -7.265087      4.918662 0.02 
1 1 1 -1  20 21 o 29.13621 1.274545  119.1326       10.35016 6.245621      -43.7  119.1326       10.35016 0.000000       0.000000 29.13621 1.274545 ?        ?        ?              ?        0.01 
1 1 1 -1  20 22 o 57.77409 1.368822  468.0922       22.09484 33.03892      40.7   468.0922       22.09484 0.000000       0.000000 57.77409 1.368822 ?        ?        ?              ?        0.12 
1 1 1 -1  20 23 o 28.12989 1.190031  111.1447       9.331571 35.69851      -103.8 97.48106       11.50454 137.4234       15.95471 26.28504 1.573777 31.17413 1.840007 -4.889093      2.421239 0.07 
1 1 1 -1  20 24 o 31.84095 1.226366  142.5643       10.88941 14.48569      50.4   125.2098       13.42903 175.8852       18.60785 29.76219 1.621107 35.21802 1.898140 -5.455830      2.496182 0.03 
1 1 1 -1  20 25 o 18.00122 1.641736  46.17660       8.166108 8.115825      -38.0  36.15818       12.57705 53.47829       10.73720 15.54109 3.005296 19.29091 2.022193 -3.749822      3.622302 0.01 
1 1 1 -1  20 26 o 23.35257 1.832415  78.08130       11.85986 3.662130      -22.3  80.24872       12.46114 57.23431       38.64626 23.65450 1.901537 18.23481 6.271667 5.419689       6.553598 0.01 
1 1 1 -1  20 27 o 20.17899 1.543917  58.15773       8.638204 12.17016      -71.0  39.31134       11.91806 79.01588       12.53803 16.16549 2.736321 23.40255 1.934863 -7.237062      3.351290 0.02 
1 1 1 -1  20 28 o 20.84973 2.654622  65.29028       15.11354 17.36427      152.5  65.29028       15.11354 0.000000       0.000000 20.84973 2.654622 ?        ?        ?              ?        0.03 
1 1 1 -1  20 29 o 36.32165 2.445018  196.3192       24.66725 14.83717      157.9  0.000000       0.000000 196.3192       24.66725 ?        ?        36.32165 2.445018 ?              ?        0.05 
1 1 1 -1  21 1  f 47.64778 1.123307  317.2576       14.95381 47.45324      118.9  326.2836       20.92613 307.8386       21.37685 48.28851 1.553100 46.89797 1.633965 1.390545       2.254321 0.09 
1 1 1 -1  21 2  o 131.2631 1.688700  2408.803       61.93068 29.46462      167.5  2608.268       90.63988 2234.146       84.81629 136.5381 2.376045 126.3648 2.402384 10.17330       3.378911 0.15 
1 1 1 -1  21 3  o 125.1548 1.498208  2189.514       52.38785 64.25049      -110.3 2799.649       135.4068 2082.108       56.81210 141.3354 3.429088 122.0375 1.666237 19.29790       3.812478 0.31 
1 1 1 -1  21 4  o 96.26558 1.266433  1295.157       34.06153 25.60497      -126.9 1318.135       52.60764 1278.571       44.69452 97.08580 1.939467 95.63085 1.672805 1.454948       2.561212 0.10 
1 1 1 -1  21 5  o 26.45823 1.752742  98.30852       12.88352 32.49435      -18.8  75.75860       17.72211 123.5837       18.76247 23.09266 2.804227 29.63315 2.283824 -6.540489      3.616565 0.03 
1 1 1 -1  21 6  o 80.93209 1.331914  915.4971       30.11673 62.28654      65.7   996.1099       61.71324 890.2974       34.50439 84.31409 2.622986 79.80293 1.547550 4.511169       3.045483 0.20 
1 1 1 -1  21 7  o 24.31809 1.437309  82.95374       9.721856 58.58792      -40.2  60.69090       17.74597 92.50053       11.62086 20.57032 3.191116 25.67017 1.628710 -5.099854      3.582725 0.06 
1 1 1 -1  21 8  o 70.35704 1.475929  692.0148       29.01241 55.69425      75.8   0.000000       0.000000 692.0148       29.01241 ?        ?        70.35704 1.475929 ?              ?        0.16 
1 1 1 -1  21 9  o 60.56159 1.933182  513.5633       32.66813 31.31502      -104.0 546.5619       43.18316 469.4092       49.95190 62.43288 2.480593 57.78582 3.105404 4.647064       3.974528 0.08 
1 1 1 -1  21 10 o 48.08508 1.982373  324.0263       26.57505 49.50837      154.3  322.9337       33.15639 325.9892       44.44089 47.96053 2.482867 48.09294 3.327953 -0.1324081     4.152096 0.10 
1 1 1 -1  21 11 o 75.49437 2.006847  798.0251       42.29163 103.2561      -137.1 820.2247       56.44712 769.6172       63.85426 76.47322 2.645918 74.01839 3.094557 2.454826       4.071506 0.30 
1 1 1 -1  21 12 o 93.44118 2.140355  1222.138       55.87724 32.15545      17.0   1207.898       74.40797 1240.554       84.61758 92.77732 2.874027 93.96919 3.227822 -1.191872      4.321906 0.12 
1 1 1 -1  21 13 o 60.01489 2.595542  505.6938       43.41801 63.59554      83.0   505.6938       43.41801 0.000000       0.000000 60.01489 2.595542 ?        ?        ?              ?        0.15 
1 1 1 -1  21 14 o 68.36519 2.128457  655.0947       40.60518 59.27903      -56.5  671.0756       51.65663 629.2527       65.68810 69.12787 2.679696 66.80464 3.531955 2.323227       4.433449 0.16 
1 1 1 -1  21 15 o 161.0315 2.880587  3640.415       129.5993 59.44543      -149.7 3529.163       172.3777 3785.065       196.5551 158.2271 3.899323 163.6487 4.302670 -5.421524      5.806694 0.35 
1 1 1 -1  21 16 o 77.60592 2.189967  844.7325       47.43609 52.21515      60.7   854.0268       60.85982 830.3463       75.71761 77.93311 2.799652 76.69255 3.543302 1.240555       4.515865 0.16 
1 1 1 -1  21 17 f 63.54136 2.217896  566.8967       39.31353 34.24908      -95.5  581.3188       48.93401 540.6417       66.02419 64.26187 2.731735 61.73437 3.847060 2.527500       4.718288 0.09 
1 1 1 -1  21 18 o 39.05442 2.489746  215.1965       27.02518 50.93739      -175.5 211.2150       31.64705 225.9199       51.93700 38.61159 2.956104 39.50741 4.803925 -0.8958168     5.640589 0.09 
1 1 1 -1  21 19 o 82.70129 2.239352  962.0879       51.69465 3.744715      119.7  972.4294       66.47604 946.2662       82.22394 82.96078 2.872349 81.56648 3.617073 1.394295       4.618831 0.02 
1 1 1 -1  21 20 o 55.49928 3.999271  443.6280       61.59661 5.538382      97.0   0.000000       0.000000 443.6280       61.59661 ?        ?        55.49928 3.999271 ?              ?        0.02 
1 1 1 -1  21 21 o 49.35971 2.310752  344.8052       31.77822 10.81304      -160.6 339.3572       37.90551 357.6906       58.29512 48.82323 2.790471 49.52842 4.253927 -0.7051849     5.087497 0.03 
1 1 1 -1  21 22 o 17.85800 3.749213  47.73392       18.10937 10.62264      161.3  50.85584       19.89174 32.61802       43.77024 18.38290 3.987923 16.75430 6.514900 1.628603       7.638551 0.01 
1 1 1 -1  21 23 o 36.89200 1.238410  191.2896       12.74651 21.77081      -94.2  193.8643       13.18340 154.3627       49.92691 37.13343 1.272605 31.11633 5.959887 6.017094       6.094242 0.06 
1 1 1 -1  21 24 o 30.93946 1.095574  134.5672       9.455387 11.83060      93.7   136.2199       11.71861 131.4837       16.00627 31.07822 1.352854 30.39334 1.894373 0.6848774      2.327845 0.03 
1 1 1 -1  21 25 o 9.488747 2.561628  13.47311       6.948259 16.72260      27.9   13.47311       6.948259 0.000000       0.000000 9.488747 2.561628 ?        ?        ?              ?        0.01 
1 1 1 -1  21 26 o 23.12791 1.321336  75.83669       8.502559 22.75809      -73.0  62.12380       11.14923 94.89683       13.14448 20.74159 1.946696 25.71067 1.842072 -4.969084      2.680084 0.05 
1 1 1 -1  21 27 o 23.23577 1.997806  78.43933       12.84365 10.56322      153.7  78.43933       12.84365 0.000000       0.000000 23.23577 1.997806 ?        ?        ?              ?        0.02 
1 1 1 -1  21 28 o 4.781965 2.231472  -6.191233      7.334302 16.47825      132.7  0.000000       0.000000 -6.191233      7.334302 ?        ?        4.781965 2.231472 ?              ?        0.01 
1 1 1 -1  21 29 o 22.06993 2.764869  74.84193       16.67542 5.077082      18.0   0.000000       0.000000 74.84193       16.67542 ?        ?        22.06993 2.764869 ?              ?        0.01 
1 1 1 -1  21 30 o 12.02466 3.770630  24.57810       14.09369 5.033153      -61.2  0.000000       0.000000 24.57810       14.09369 ?        ?        12.02466 3.770630 ?              ?        0.01 
1 1 1 -1  22 1  o 53.82897 1.091133  404.9264       16.40985 27.77403      24.5   501.7189       25.90373 340.0439       21.20827 59.88670 1.549481 49.29495 1.541794 10.59175       2.185868 0.06 
1 1 1 -1  22 2  o 12.65771 2.437392  23.18227       8.306969 59.14961      43.9   25.34198       10.77444 20.01694       13.04386 13.18946 2.992741 11.91495 3.608568 1.274508       4.688098 0.03 
1 1 1 -1  22 3  o 58.19576 1.237322  473.3465       20.11800 53.95856      -178.5 503.7131       26.80669 434.1883       30.44085 60.00214 1.600492 55.68145 1.959806 4.320698       2.530299 0.13 
1 1 1 -1  22 4  f 78.35004 1.100793  857.8960       24.09660 39.85080      -129.0 808.6663       37.46658 892.6245       31.46834 76.04475 1.763453 79.90983 1.409493 -3.865082      2.257529 0.13 
1 1 1 -1  22 5  o 117.8086 1.400810  1940.123       46.10704 13.88408      65.8   1993.354       72.73901 1904.369       59.61294 119.3562 2.181280 116.6902 1.828501 2.666016       2.846296 0.07 
1 1 1 -1  22 6  o 72.92842 1.298277  743.4250       26.45301 31.01262      15.8   758.5408       51.81511 738.0964       30.76426 73.56125 2.524880 72.65863 1.515474 0.9026184      2.944771 0.10 
1 1 1 -1  22 7  o 32.86728 1.301817  151.2381       11.93066 36.64054      -45.2  191.5449       23.34538 136.9898       13.88011 36.92424 2.274001 31.25980 1.594532 5.664438       2.777339 0.05 
1 1 1 -1  22 8  o 112.2746 2.248910  1764.423       70.54472 21.90190      95.2   1834.095       98.75347 1691.821       100.8089 114.3276 3.094496 109.7681 3.290808 4.559532       4.517225 0.11 
1 1 1 -1  22 9  o 57.00214 1.231756  454.1858       19.61674 26.26479      94.2   541.2147       41.60554 429.3083       22.24448 62.12399 2.401595 55.39415 1.438518 6.729836       2.799463 0.06 
1 1 1 -1  22 10 o 39.40963 3.728987  220.1907       40.57025 29.04289      141.0  0.000000       0.000000 220.1907       40.57025 ?        ?        39.40963 3.728987 ?              ?        0.05 
1 1 1 -1  22 11 f 79.10351 2.056288  876.4474       45.40693 32.18450      -161.5 902.5337       60.55934 842.9504       68.62441 80.19561 2.706715 77.43229 3.178851 2.763321       4.175092 0.10 
1 1 1 -1  22 12 o 139.5641 2.594036  2730.339       101.1488 69.18861      16.2   2736.629       139.0089 2723.261       147.4565 139.4668 3.570410 139.0604 3.798889 0.4063873      5.213385 0.37 
1 1 1 -1  22 13 o 74.44032 2.115895  776.6783       43.96147 52.27942      -170.0 769.4262       55.65133 788.7144       71.69443 74.01510 2.695693 74.81290 3.439232 -0.7977982     4.369792 0.16 
1 1 1 -1  22 14 o 20.16446 4.002561  59.35410       21.75362 39.67050      -50.1  59.35410       21.75362 0.000000       0.000000 20.16446 4.002561 ?        ?        ?              ?        0.03 
1 1 1 -1  22 15 o 28.07167 3.330589  112.4634       25.61316 18.49142      -15.3  112.4634       25.61316 0.000000       0.000000 28.07167 3.330589 ?        ?        ?              ?        0.02 
1 1 1 -1  22 16 o 52.15871 2.293157  382.4374       33.33563 37.15853      -165.4 420.5204       41.11565 309.3746       56.94946 54.63439 2.701965 46.47893 4.439413 8.155460       5.197018 0.09 
1 1 1 -1  22 17 o 78.69839 2.240144  870.2470       49.20515 24.37571      41.7   868.5406       62.10628 873.1240       80.64220 78.48379 2.837003 78.44033 3.690041 0.4345703E-01  4.654566 0.09 
1 1 1 -1  22 18 o 42.39207 2.362379  253.5984       27.86917 36.51286      101.1  233.9407       32.55966 307.4649       53.89800 40.60751 2.888736 46.21302 4.220985 -5.605511      5.114832 0.08 
1 1 1 -1  22 19 o 17.98267 3.850662  47.96103       18.76312 19.06368      -40.8  59.92701       20.53702 -12.46665      46.15101 20.16648 3.783944 13.55751 6.037094 6.608965       7.124938 0.02 
1 1 1 -1  22 20 o 63.70314 2.193904  573.2009       38.98888 42.41190      11.4   579.6000       48.32425 561.2667       65.99337 63.87270 2.714127 62.35203 3.806389 1.520672       4.674942 0.18 
1 1 1 -1  22 21 o 27.68476 6.188604  121.2290       46.66336 26.83099      -164.2 0.000000       0.000000 121.2290       46.66336 ?        ?        27.68476 6.188604 ?              ?        0.05 
1 1 1 -1  22 22 o 45.05253 2.414136  289.5906       30.27631 38.38124      -51.1  296.5795       36.00172 272.7080       55.95489 45.40865 2.852154 42.43989 4.803373 2.968761       5.586339 0.13 
1 1 1 -1  22 23 o 7.117095 3.314976  -13.30317      16.06588 26.82522      109.5  -1.790554      17.58236 -71.53811      39.54412 8.719522 3.810299 9.084797 4.466853 -0.3652744     5.871214 0.01 
1 1 1 -1  22 24 f 31.12294 2.675869  141.4026       23.04220 16.68693      -86.8  144.8332       27.33204 132.9738       42.84212 31.23204 3.176431 28.24115 5.627398 2.990894       6.461990 0.04 
1 1 1 -1  22 25 o 40.21875 1.626047  230.2191       18.23376 29.50339      -117.3 258.1625       20.23319 109.4270       42.06720 42.55443 1.705254 24.71765 6.123369 17.83678       6.356378 0.11 
1 1 1 -1  22 26 o 15.91188 1.797266  36.71165       7.850295 16.23542      98.6   36.71165       7.850295 0.000000       0.000000 15.91188 1.797266 ?        ?        ?              ?        0.02 
1 1 1 -1  22 27 o 10.05584 2.575047  15.58714       7.265312 11.58522      -178.9 0.000000       0.000000 15.58714       7.265312 ?        ?        10.05584 2.575047 ?              ?        0.01 
1 1 1 -1  22 28 o 23.52953 2.312785  82.69088       15.00779 7.796123      -4.1   0.000000       0.000000 82.69088       15.00779 ?        ?        23.52953 2.312785 ?              ?        0.02 
1 1 1 -1  23 1  o 179.0096 1.719671  4481.408       86.00676 95.61617      35.5   4516.436       147.0842 4463.208       106.0219 179.5184 2.932554 178.5938 2.124802 0.9246979      3.621416 0.62 
1 1 1 -1  23 2  f 72.48766 1.104836  734.3605       22.37550 61.59520      -168.8 783.8445       35.90050 702.9277       28.61275 74.86572 1.716353 70.90778 1.444292 3.957947       2.243178 0.20 
1 1 1 -1  23 3  o 146.9099 1.505582  3017.582       61.79687 25.09776      -146.0 3561.456       118.4140 2814.018       72.44446 159.4549 2.657995 141.8391 1.828094 17.61586       3.225967 0.17 
1 1 1 -1  23 4  o 166.4053 1.789516  3873.084       83.19811 86.16619      71.2   4291.293       140.1698 3645.606       103.3780 174.9882 2.867047 161.3800 2.292807 13.60818       3.671093 0.55 
1 1 1 -1  23 5  o 78.81583 1.283613  868.3534       28.26562 59.58800      -107.9 890.1612       39.39734 845.2213       40.57596 79.77561 1.767608 77.73005 1.868397 2.045563       2.572031 0.21 
1 1 1 -1  23 6  o 99.71758 2.122946  1391.674       59.14547 16.23501      5.5    1482.516       82.81090 1297.082       84.50343 102.7991 2.886141 96.10992 3.151250 6.689140       4.273194 0.07 
1 1 1 -1  23 7  o 63.26380 1.280789  559.4988       22.63829 39.30033      -119.6 642.0479       45.83642 532.8661       26.03532 67.66489 2.428518 61.73121 1.509549 5.933674       2.859447 0.11 
1 1 1 -1  23 8  o 151.4606 1.857922  3209.672       78.62089 29.69176      135.0  3338.191       161.5776 3169.804       89.99289 154.0920 3.753100 150.4785 2.140538 3.613586       4.320609 0.19 
1 1 1 -1  23 9  o 134.1212 1.714344  2516.470       64.24011 31.39751      133.4  2484.546       126.7871 2527.497       74.51273 132.9451 3.416270 134.3824 1.984620 -1.437302      3.950901 0.17 
1 1 1 -1  23 10 o 9.622237 3.628095  9.447010       13.29787 7.141346      -92.1  9.984016       14.76724 7.144262       30.57966 10.04284 3.814961 12.81159 5.282382 -2.768742      6.515941 0.00 
1 1 1 -1  23 11 o 113.1298 3.447105  1801.439       108.8267 61.38737      119.7  0.000000       0.000000 1801.439       108.8267 ?        ?        113.1298 3.447105 ?              ?        0.29 
1 1 1 -1  23 12 o 30.92925 2.496401  135.0133       21.38906 38.45651      -45.5  133.9096       24.53186 138.5120       43.67756 30.74824 2.889477 30.81619 5.261796 -0.6795311E-01 6.002964 0.05 
1 1 1 -1  23 13 o 58.98982 2.155445  488.3252       35.46451 22.24497      -74.6  489.0793       43.29676 486.7876       61.82296 58.96952 2.634601 58.61897 3.795260 0.3505592      4.620078 0.06 
1 1 1 -1  23 14 o 21.07904 3.428933  64.19292       19.50050 60.83670      162.8  74.40269       21.37590 13.54755       47.60871 22.72036 3.477923 16.04447 6.600706 6.675898       7.460916 0.06 
1 1 1 -1  23 15 o 55.75514 2.259858  436.9573       35.12983 17.03072      73.9   459.0967       43.04958 392.8294       60.77752 57.07692 2.707305 52.46025 4.181268 4.616673       4.981215 0.05 
1 1 1 -1  23 16 o 35.01429 3.110684  174.3574       30.11431 47.96026      -14.1  174.3574       30.11431 0.000000       0.000000 35.01429 3.110684 ?        ?        ?              ?        0.08 
1 1 1 -1  23 17 o 57.65040 2.275572  468.2392       36.58051 34.28191      161.6  478.7668       44.19847 445.3467       65.17612 58.18972 2.726209 55.64851 4.223569 2.541214       5.027002 0.11 
1 1 1 -1  23 18 o 23.63929 3.170899  80.75381       20.41477 15.77813      -58.1  79.55894       22.98848 85.21171       44.40319 23.33969 3.644426 23.46422 6.533152 -0.1245308     7.480903 0.02 
1 1 1 -1  23 19 o 23.23126 3.305264  78.56570       20.84852 37.54724      93.0   102.2464       23.64555 -4.142183      44.19015 26.57255 3.252713 13.72273 6.017491 12.84982       6.840346 0.06 
1 1 1 -1  23 20 f 39.50459 2.431147  222.1334       26.70304 23.62869      -66.2  240.2428       31.30199 173.7272       51.17650 40.98495 2.749518 33.55392 5.660227 7.431030       6.292696 0.07 
1 1 1 -1  23 21 o 50.95334 2.331696  369.7301       33.10570 26.46668      82.3   395.6940       40.37297 316.4406       57.83984 52.51651 2.761295 45.90126 4.570846 6.615253       5.340167 0.10 
1 1 1 -1  23 22 o 32.24110 2.748354  150.6810       24.52094 31.06895      -172.7 176.1526       28.73419 82.42352       47.03777 34.76583 2.987186 21.92062 6.890588 12.84522       7.510225 0.08 
1 1 1 -1  23 23 o 22.31951 6.199869  86.73949       40.03950 13.49899      -32.2  0.000000       0.000000 86.73949       40.03950 ?        ?        22.31951 6.199869 ?              ?        0.03 
1 1 1 -1  23 24 o 18.31897 3.909178  53.03099       19.39790 10.55242      167.9  62.23777       22.92317 29.81073       36.40444 19.66949 4.292190 14.69550 5.870533 4.973991       7.272279 0.02 
1 1 1 -1  23 25 o 8.693004 3.724409  2.623708       16.14660 2.340941      13.8   6.388013       18.96610 -7.289401      30.77801 9.740309 4.098866 10.42819 4.758966 -0.6878824     6.280801 0.00 
1 1 1 -1  23 26 o 13.63296 5.363750  30.02080       29.95830 6.277618      112.2  0.000000       0.000000 30.02080       29.95830 ?        ?        13.63296 5.363750 ?              ?        0.01 
1 1 1 -1  24 1  o 171.0689 1.669742  4093.090       79.80520 80.31862      -58.2  4102.351       135.2930 4088.148       98.83013 171.0675 2.830721 170.9098 2.069720 0.1576385      3.506668 0.53 
1 1 1 -1  24 2  o 154.4146 1.910150  3336.221       82.40746 36.33154      82.6   3683.850       172.6405 3233.641       93.78114 161.8717 3.817340 151.9810 2.208591 9.890686       4.410211 0.25 
1 1 1 -1  24 3  o 52.22833 1.089766  381.2626       15.90194 8.651904      -127.3 368.4482       22.69904 393.6128       22.28418 51.30348 1.585519 53.03341 1.505484 -1.729923      2.186401 0.02 
1 1 1 -1  24 4  o 54.66072 1.082991  417.6045       16.53907 28.54374      -91.6  444.4445       24.75815 395.9743       22.22579 56.35118 1.574092 53.19229 1.497028 3.158890       2.172293 0.07 
1 1 1 -1  24 5  o 126.6900 1.697659  2245.209       60.09022 31.97576      18.9   2342.913       83.05133 2137.868       87.05045 129.3440 2.298208 123.5231 2.522389 5.820923       3.412361 0.18 
1 1 1 -1  24 6  o 64.67671 1.435436  584.9462       25.93837 31.38792      10.5   639.3743       45.84830 559.3253       31.45640 67.51132 2.434712 63.20205 1.783205 4.309273       3.017887 0.09 
1 1 1 -1  24 7  o 156.4243 1.904881  3424.527       83.24977 61.30675      -145.5 3645.656       173.8864 3358.770       94.82333 160.9276 3.867447 154.8685 2.191499 6.059082       4.445201 0.39 
1 1 1 -1  24 8  o 33.82991 1.340873  160.2821       12.64848 27.63411      -14.5  173.7081       23.76017 154.9727       14.94155 35.12302 2.436392 33.24472 1.613470 1.878292       2.922206 0.04 
1 1 1 -1  24 9  o 38.12655 1.266083  203.4782       13.46783 27.16385      101.8  248.0726       27.64626 189.6024       15.42142 42.00621 2.365211 36.78622 1.503644 5.219997       2.802707 0.05 
1 1 1 -1  24 10 o 59.03448 2.043732  488.7087       33.65775 31.48620      -52.9  516.3883       42.39622 441.5273       55.35202 60.62779 2.508323 55.88560 3.563618 4.742188       4.357873 0.08 
1 1 1 -1  24 11 o 21.26959 2.914267  64.73264       16.86316 21.86866      18.3   65.04507       18.79214 63.44090       38.21114 21.25896 3.268398 20.85194 6.143739 0.4070206      6.959020 0.02 
1 1 1 -1  24 12 o 39.87615 2.347639  223.8140       26.03932 14.91574      176.5  256.8573       30.89608 142.7898       48.38031 42.69329 2.602562 31.11815 5.777371 11.57513       6.336509 0.03 
1 1 1 -1  24 13 o 69.94633 3.549922  692.4645       69.14681 18.67428      134.6  0.000000       0.000000 692.4645       69.14681 ?        ?        69.94633 3.549922 ?              ?        0.06 
1 1 1 -1  24 14 o 51.16973 2.240098  368.2617       31.94752 45.56634      60.3   386.9093       38.27344 325.4163       58.01490 52.38685 2.623303 47.62069 4.410578 4.766167       5.131756 0.12 
1 1 1 -1  24 15 o 107.3146 2.394974  1619.636       71.80758 45.76159      -108.6 1623.644       93.60271 1613.904       111.9432 107.1494 3.130066 106.5368 3.766786 0.6125717      4.897549 0.25 
1 1 1 -1  24 16 o 28.32691 2.942491  114.6796       22.94872 35.93911      110.9  130.8540       25.99173 57.48257       48.87744 30.23781 3.121433 20.28722 7.049529 9.950583       7.709682 0.06 
1 1 1 -1  24 17 o 57.31842 2.250497  463.9290       35.96985 33.19056      -24.0  507.7946       44.96320 385.9544       59.94767 59.83324 2.696630 51.57884 4.196187 8.254402       4.987965 0.13 
1 1 1 -1  24 18 o 21.87597 3.736862  70.67874       22.01988 6.065255      -61.0  70.67874       22.01988 0.000000       0.000000 21.87597 3.736862 ?        ?        ?              ?        0.01 
1 1 1 -1  24 19 o 47.92388 2.297153  326.0979       30.66806 20.85172      -165.0 328.2809       36.47609 320.8329       56.64687 47.92382 2.735608 46.54845 4.408246 1.375366       5.188080 0.08 
1 1 1 -1  24 20 f 18.67274 3.590860  52.28324       18.05322 43.26387      -64.5  40.54336       19.82112 109.4270       43.73012 16.25482 4.299152 25.98629 6.124152 -9.731468      7.482510 0.06 
1 1 1 -1  24 21 o 21.15713 3.491421  67.15938       19.91885 38.62225      116.8  73.25686       22.07115 40.39058       46.24493 22.02051 3.719821 17.13975 6.687499 4.880760       7.652432 0.07 
1 1 1 -1  24 22 o 22.03222 3.379354  73.23075       20.13908 13.81679      -139.4 68.02423       23.01377 90.25337       41.61282 20.87593 4.092120 22.67310 6.328862 -1.797165      7.536573 0.03 
1 1 1 -1  24 23 o 42.05272 2.453872  257.5153       28.70555 16.95204      -110.2 298.1073       35.34082 178.8071       49.21143 44.96074 2.827726 32.35279 5.649790 12.60795       6.317924 0.07 
1 1 1 -1  24 24 o 19.54429 6.002063  71.42353       35.92080 15.72128      70.5   0.000000       0.000000 71.42353       35.92080 ?        ?        19.54429 6.002063 ?              ?        0.03 
1 1 1 -1  24 25 o 12.09091 5.156306  15.19755       30.69160 13.70310      151.8  0.000000       0.000000 15.19755       30.69160 ?        ?        12.09091 5.156306 ?              ?        0.02 
1 1 1 -1  24 26 o 9.105333 4.228326  -10.06040      25.83384 11.08069      -38.5  0.000000       0.000000 -10.06040      25.83384 ?        ?        9.105333 4.228326 ?              ?        0.01 
1 1 1 -1  25 1  o 37.93893 1.181552  201.4130       12.50890 38.00821      -69.8  218.7083       16.73550 179.5187       18.82958 39.51497 1.518713 35.76489 1.891121 3.750076       2.425454 0.07 
1 1 1 -1  25 2  o 60.93617 1.110069  519.0559       18.89888 57.10399      103.3  546.3363       28.41863 497.4250       25.30553 62.47235 1.629579 59.61663 1.520519 2.855721       2.228790 0.16 
1 1 1 -1  25 3  o 43.40458 1.590102  263.8894       19.25027 41.30615      155.0  242.7254       24.68555 296.7314       30.75100 41.57875 2.132127 45.95481 2.403419 -4.376053      3.212848 0.08 
1 1 1 -1  25 4  o 78.26318 1.273455  856.4125       27.84531 48.19072      -43.8  1003.412       41.98953 741.0222       37.20209 84.67857 1.774830 72.74247 1.831952 11.93610       2.550700 0.17 
1 1 1 -1  25 5  o 110.8033 1.403939  1717.007       43.46222 41.61606      98.6   1778.724       66.37286 1670.678       57.50601 112.6982 2.107962 109.2494 1.884011 3.448807       2.827190 0.21 
1 1 1 -1  25 6  o 77.58183 1.275958  841.6301       27.65714 24.79711      -29.9  830.7282       55.46094 845.2385       31.90763 76.91949 2.584385 77.73572 1.469140 -0.8162308     2.972779 0.09 
1 1 1 -1  25 7  o 61.73821 1.599282  533.6716       27.56285 15.59181      -135.5 585.1382       43.96099 500.3345       35.38091 64.55392 2.441843 59.72489 2.123707 4.829029       3.236159 0.05 
1 1 1 -1  25 8  o 90.68900 1.586988  1150.862       40.21047 51.74807      -13.4  1251.440       73.53721 1107.963       48.02624 94.36156 2.792410 88.94650 1.932587 5.415070       3.395945 0.21 
1 1 1 -1  25 9  o 119.9327 1.618503  2013.176       54.23279 47.75164      -138.0 1946.005       104.7641 2037.765       63.38695 117.5502 3.192865 120.6228 1.880874 -3.072586      3.705682 0.26 
1 1 1 -1  25 10 o 96.81391 1.458953  1311.516       39.46299 38.34149      88.4   1235.971       75.55767 1339.853       46.27634 93.71506 2.889199 97.82627 1.693139 -4.111214      3.348760 0.17 
1 1 1 -1  25 11 o 33.09119 2.405913  154.5142       22.09156 54.75237      114.2  158.5068       25.42612 142.2169       44.62307 33.46881 2.743174 31.13246 5.321233 2.336351       5.986695 0.09 
1 1 1 -1  25 12 o 61.79101 2.596856  537.7772       44.73164 21.97679      -21.0  537.7772       44.73164 0.000000       0.000000 61.79101 2.596856 ?        ?        ?              ?        0.07 
1 1 1 -1  25 13 o 82.98473 2.211492  967.9113       51.22796 47.38290      -1.5   976.8218       64.70914 952.9503       83.84894 83.21719 2.787116 81.90224 3.673650 1.314957       4.611260 0.21 
1 1 1 -1  25 14 o 36.14286 2.374947  184.6316       23.84922 3.174380      -75.2  160.0918       26.97414 272.5171       51.04705 33.54270 2.906988 43.45207 4.259505 -9.909370      5.156933 0.01 
1 1 1 -1  25 15 o 17.23663 6.533948  34.58503       43.26342 24.88605      146.2  0.000000       0.000000 34.58503       43.26342 ?        ?        17.23663 6.533948 ?              ?        0.03 
1 1 1 -1  25 16 f 17.16260 3.870093  43.97247       18.11309 59.02170      -88.1  54.59889       19.97040 -5.316660      43.00995 19.16527 3.863168 13.48677 5.924603 5.678498       7.072834 0.07 
1 1 1 -1  25 17 o 30.87823 2.670134  136.4208       22.80930 26.88190      85.0   161.4668       26.09926 55.43917       46.93019 33.57172 2.808260 19.51392 6.898107 14.05780       7.447832 0.06 
1 1 1 -1  25 18 o 14.10474 4.066077  29.83399       16.89970 21.19854      142.2  35.27253       18.32385 -1.129599      43.72212 15.26056 4.176786 13.69111 5.995071 1.569444       7.306601 0.02 
1 1 1 -1  25 19 o 21.45066 3.424990  68.32498       19.83635 21.93800      -35.3  67.58499       21.35791 72.97041       53.51282 21.21759 3.739480 21.13234 7.374184 0.8524895E-01  8.268149 0.04 
1 1 1 -1  25 20 o 6.469694 3.071181  -17.07672      14.99366 19.42379      177.0  -17.07672      14.99366 0.000000       0.000000 6.469694 3.071181 ?        ?        ?              ?        0.01 
1 1 1 -1  25 21 o 20.82514 3.432802  65.81245       19.27787 26.68043      10.4   68.71172       21.99463 56.20306       40.04239 21.07033 3.879133 18.18732 6.376592 2.883013       7.463819 0.06 
1 1 1 -1  25 22 f 27.24126 3.000618  110.9709       22.45968 21.46757      101.0  128.9825       26.40495 63.84194       42.71234 29.19984 3.294064 18.62917 6.581237 10.57067       7.359588 0.06 
1 1 1 -1  25 23 o 19.17046 3.839196  58.78852       19.84528 11.32570      -134.1 75.87318       24.06933 22.51560       35.07132 21.64079 4.131541 13.50158 5.619965 8.139207       6.975215 0.02 
1 1 1 -1  25 24 o 11.43365 5.089992  5.316660       32.78405 22.59795      35.8   0.000000       0.000000 5.316660       32.78405 ?        ?        11.43365 5.089992 ?              ?        0.03 
1 1 1 -1  25 25 o 7.321668 3.602479  -41.42183      25.86822 16.03162      -137.4 0.000000       0.000000 -41.42183      25.86822 ?        ?        7.321668 3.602479 ?              ?        0.01 
1 1 1 -1  26 1  o 43.53890 1.185113  265.2448       14.40270 70.22910      179.7  316.0543       19.87435 209.0481       20.90143 47.50758 1.499212 38.58877 1.944942 8.918812       2.455695 0.15 
1 1 1 -1  26 2  o 21.78303 1.508490  66.69967       9.123908 61.00463      -16.6  62.23238       9.854020 93.53880       24.15323 21.01948 1.692247 25.54862 3.473627 -4.529135      3.863908 0.07 
1 1 1 -1  26 3  o 66.81203 1.127419  624.1011       21.04509 23.36562      118.6  636.7901       31.39372 613.7450       28.36126 67.45432 1.665798 66.23181 1.532668 1.222511       2.263615 0.08 
1 1 1 -1  26 4  o 89.35302 1.193916  1116.408       29.80534 67.61031      45.8   1157.403       47.64819 1090.055       38.20214 90.91376 1.875884 88.26275 1.549171 2.651016       2.432873 0.28 
1 1 1 -1  26 5  o 36.06876 1.750603  182.5594       17.58858 50.98153      -115.8 0.000000       0.000000 182.5594       17.58858 ?        ?        36.06876 1.750603 ?              ?        0.09 
1 1 1 -1  26 6  o 93.56835 1.360978  1224.732       35.57877 35.03617      -106.5 1336.422       76.39984 1193.802       40.20440 97.48228 2.808076 92.35941 1.558051 5.122871       3.211357 0.16 
1 1 1 -1  26 7  o 36.90747 1.396300  190.8508       14.37209 35.53115      121.6  252.2740       26.77260 165.9840       17.03468 42.34972 2.271017 34.38158 1.779416 7.968143       2.885107 0.06 
1 1 1 -1  26 8  o 63.90359 1.336004  571.3060       23.85305 6.370168      -136.1 686.9263       48.13855 533.6796       27.46139 69.90571 2.468606 61.72382 1.593758 8.181885       2.938380 0.02 
1 1 1 -1  26 9  o 21.53947 1.964162  65.56911       11.69025 17.63078      -72.9  0.000000       0.000000 65.56911       11.69025 ?        ?        21.53947 1.964162 ?              ?        0.02 
1 1 1 -1  26 10 o 133.1522 1.944020  2486.092       72.32027 11.76722      -60.8  2446.351       125.8055 2505.706       88.38372 131.5197 3.426636 133.5546 2.368659 -2.034882      4.165619 0.09 
1 1 1 -1  26 11 o 58.59768 2.121409  482.7103       34.67356 36.02135      16.1   474.5654       41.33015 502.0654       63.71212 58.01795 2.556001 59.33606 3.864217 -1.318108      4.633068 0.12 
1 1 1 -1  26 12 o 56.41481 2.135238  447.8600       33.59431 19.66737      -60.2  445.3467       39.93840 453.9404       62.12002 56.16866 2.551652 56.29783 3.974936 -0.1291733     4.723457 0.06 
1 1 1 -1  26 13 o 37.49267 2.311289  198.7247       24.09324 27.56833      176.3  211.5970       27.39850 154.8210       50.59995 38.64322 2.552001 32.01591 5.873204 6.627308       6.403689 0.06 
1 1 1 -1  26 14 o 7.201313 3.188815  -3.934510      12.69677 29.39146      -103.2 1.429235       13.36775 -53.37667      40.58569 8.167834 3.439379 10.26368 4.921536 -2.095848      6.004236 0.01 
1 1 1 -1  26 15 o 19.41455 3.363741  55.40287       17.58499 23.03307      148.1  63.95652       19.25278 12.35016       43.19344 20.87776 3.418873 14.87716 6.218067 6.000603       7.095988 0.03 
1 1 1 -1  26 16 f 53.47136 4.306208  421.0933       63.78838 23.78815      13.3   0.000000       0.000000 421.0933       63.78838 ?        ?        53.47136 4.306208 ?              ?        0.11 
1 1 1 -1  26 17 o 22.94819 3.095390  76.97811       19.34047 13.59316      -163.7 77.34366       21.36550 75.31936       45.51291 22.88559 3.448489 21.53461 6.779179 1.350975       7.605875 0.03 
1 1 1 -1  26 18 o 7.641293 3.422175  -5.494244      15.05523 32.36992      8.8    -4.883154      16.08621 -9.808322      42.74104 7.997420 3.562526 12.73230 5.728935 -4.734880      6.746280 0.02 
1 1 1 -1  26 19 o 19.90418 3.310911  59.43541       17.76553 21.82288      -145.0 54.10236       19.47586 85.86102       43.35322 18.75982 3.845127 22.26923 6.539474 -3.509407      7.586153 0.04 
1 1 1 -1  26 20 f 41.12366 2.478976  245.3380       28.35004 26.76784      166.1  313.0031       34.96550 115.4999       48.43488 46.29893 2.714989 25.16261 6.750355 21.13632       7.275882 0.12 
1 1 1 -1  26 21 o 17.39733 4.253726  49.21349       20.50027 21.90652      11.3   49.21349       20.50027 0.000000       0.000000 17.39733 4.253726 ?        ?        ?              ?        0.04 
1 1 1 -1  26 22 o 18.32212 3.963548  54.42728       19.69868 4.827099      163.5  73.98255       23.88439 12.83141       34.83432 21.30198 4.162438 12.53266 5.420778 8.769318       6.834525 0.01 
1 1 1 -1  26 23 o 15.09723 4.182426  38.67898       18.24827 8.381942      103.9  41.70828       21.93673 31.87323       32.88053 15.39302 4.683375 13.92524 5.573660 1.467772       7.280088 0.01 
1 1 1 -1  26 24 o 15.40068 5.444170  46.32981       29.23192 3.762917      151.7  0.000000       0.000000 46.32981       29.23192 ?        ?        15.40068 5.444170 ?              ?        0.01 
1 1 1 -1  26 25 o 8.363085 4.008965  -21.61803      26.88459 2.868317      98.4   0.000000       0.000000 -21.61803      26.88459 ?        ?        8.363085 4.008965 ?              ?        0.00 
1 1 1 -1  27 1  o 91.06371 1.338406  1160.119       34.05210 34.93975      -62.2  1382.420       53.31170 1006.922       44.25650 99.32990 1.921019 84.77993 1.868414 14.54996       2.679792 0.16 
1 1 1 -1  27 2  o 25.97204 1.351443  94.62594       9.772782 15.17506      30.0   93.64730       11.43171 97.28300       18.83657 25.81593 1.592694 26.18905 2.609045 -0.3731213     3.056761 0.02 
1 1 1 -1  27 3  o 51.55699 1.158758  371.7411       16.69134 16.98643      30.3   449.3793       24.24922 301.8368       23.00975 56.64136 1.533745 46.38835 1.778679 10.25301       2.348632 0.04 
1 1 1 -1  27 4  o 56.89765 1.317261  452.9060       20.94002 25.35653      -16.2  577.6903       40.87275 408.4972       24.38308 64.12486 2.285028 53.99194 1.618226 10.13291       2.800001 0.07 
1 1 1 -1  27 5  o 37.17379 1.415740  193.6626       14.67697 5.675928      -100.9 240.6247       26.01947 171.7469       17.77470 41.34916 2.260875 34.96490 1.825856 6.384254       2.906081 0.01 
1 1 1 -1  27 6  o 21.93701 2.156231  68.15963       13.04490 30.03349      -152.8 0.000000       0.000000 68.15963       13.04490 ?        ?        21.93701 2.156231 ?              ?        0.04 
1 1 1 -1  27 7  o 20.37181 1.786906  58.60386       10.06760 43.78913      74.7   63.32632       16.61350 55.86325       12.65613 21.00789 2.908461 19.80890 2.331401 1.198990       3.727542 0.05 
1 1 1 -1  27 8  o 61.39128 1.338793  527.5227       22.96312 26.46401      -115.1 530.1382       43.01707 526.4803       27.15594 61.34184 2.515333 61.28601 1.587298 0.5583191E-01  2.974292 0.10 
1 1 1 -1  27 9  o 94.67265 1.467625  1255.325       38.81955 33.74563      54.4   1370.224       79.00425 1218.755       44.57118 98.50906 2.873610 93.24011 1.710963 5.268951       3.344402 0.19 
1 1 1 -1  27 10 o 44.05012 2.161044  273.4344       26.51514 21.91853      -46.5  290.6594       30.83747 224.5831       51.93227 45.36621 2.441962 39.20591 4.843972 6.160301       5.424688 0.06 
1 1 1 -1  27 11 o 35.74913 2.560188  181.2706       25.40173 34.69874      41.1   181.2706       25.40173 0.000000       0.000000 35.74913 2.560188 ?        ?        ?              ?        0.08 
1 1 1 -1  27 12 o 14.68119 3.715226  32.05820       15.24926 25.94551      -153.8 28.39754       16.30480 57.61626       43.08237 13.88321 3.991296 19.81036 6.623757 -5.927150      7.733344 0.03 
1 1 1 -1  27 13 o 24.19271 2.781661  84.17488       18.46007 32.64425      -132.0 79.78810       20.13982 107.2308       46.17146 23.44971 3.153918 26.08949 6.386650 -2.639786      7.122956 0.06 
1 1 1 -1  27 14 o 7.067796 3.163213  -5.140803      12.83971 10.45403      -179.8 -0.5570653     13.41911 -54.80896      44.17258 7.858021 3.381419 10.72934 5.142062 -2.871316      6.154250 0.01 
1 1 1 -1  27 15 o 28.35548 2.539866  115.2872       19.90853 47.27368      52.4   117.8297       21.78399 102.3992       49.04493 28.60329 2.760147 24.97209 6.832695 3.631195       7.369134 0.12 
1 1 1 -1  27 16 o 32.19700 2.415373  148.4853       21.56916 17.96215      -133.3 155.4321       24.13308 120.9044       48.08664 32.86385 2.650826 27.09584 6.446146 5.768017       6.969913 0.06 
1 1 1 -1  27 17 o 12.35841 3.802401  22.81004       14.40820 27.57757      -33.4  18.92341       15.39900 50.13015       40.82701 11.59633 3.959808 17.93847 6.424193 -6.342140      7.546545 0.03 
1 1 1 -1  27 18 o 24.58614 6.302644  104.5763       43.49190 22.43244      127.1  0.000000       0.000000 104.5763       43.49190 ?        ?        24.58614 6.302644 ?              ?        0.06 
1 1 1 -1  27 19 o 11.91840 4.059034  21.08771       16.17859 12.09756      -141.1 17.60762       17.80539 37.56419       38.74256 11.42309 4.219662 15.75351 6.128316 -4.330419      7.440552 0.02 
1 1 1 -1  27 20 o 12.82986 4.239169  25.91782       17.65824 15.05223      66.1   56.22216       19.94277 -84.08497      37.99574 18.75654 3.931519 8.145999 4.068269 10.61054       5.657531 0.02 
1 1 1 -1  27 21 o 18.98158 3.831489  58.08129       19.61828 10.18501      -27.0  64.77770       22.81667 39.09197       38.42250 19.77810 4.255403 15.20782 6.045588 4.570287       7.393077 0.02 
1 1 1 -1  27 22 o 15.28845 4.151726  39.81071       18.18765 5.470430      19.3   60.15618       21.91313 -5.238362      32.60720 18.79144 4.271026 10.53720 4.842116 8.254239       6.456605 0.01 
1 1 1 -1  27 24 o 12.71120 5.109057  28.95136       27.74840 25.94703      -78.1  0.000000       0.000000 28.95136       27.74840 ?        ?        12.71120 5.109057 ?              ?        0.04 
1 1 1 -1  28 1  o 25.06639 1.382944  88.21579       9.647638 35.11702      66.1   99.55975       11.26230 56.94250       18.69956 26.62095 1.520557 19.77758 3.512820 6.843378       3.827792 0.05 
1 1 1 -1  28 2  o 12.30068 1.958439  21.74319       6.505089 29.44983      -139.7 25.00208       6.746653 -21.33621      24.52952 13.22288 1.879052 8.847803 4.112646 4.375075       4.521581 0.02 
1 1 1 -1  28 3  o 81.50338 1.454835  930.1135       33.12838 13.69247      42.1   1126.926       64.79869 860.4673       38.54685 89.45107 2.595550 78.35050 1.760906 11.10057       3.136506 0.07 
1 1 1 -1  28 4  o 27.79289 1.277368  108.3326       9.892310 40.96147      -91.0  125.1556       12.31871 77.78558       16.59959 29.85847 1.481306 23.36986 2.585511 6.488617       2.979788 0.07 
1 1 1 -1  28 5  o 45.75949 1.324077  293.3651       16.91019 21.46300      142.4  289.7045       29.22627 295.2072       20.73306 45.33723 2.314983 45.86996 1.620343 -0.5327301     2.825713 0.06 
1 1 1 -1  28 6  o 31.18293 1.447705  136.4890       12.57827 25.83392      107.9  145.8071       21.25760 131.4689       15.60284 32.10436 2.387031 30.55774 1.836028 1.546623       3.011464 0.05 
1 1 1 -1  28 7  o 28.37485 1.518585  113.1509       11.99495 55.52576      -21.9  165.5345       20.99392 87.76269       14.61545 34.23886 2.206386 24.89907 2.121137 9.339785       3.060615 0.10 
1 1 1 -1  28 8  o 56.00401 2.034351  441.5026       31.77852 30.16509      147.7  0.000000       0.000000 441.5026       31.77852 ?        ?        56.00401 2.034351 ?              ?        0.11 
1 1 1 -1  28 9  o 33.23965 1.424870  155.1673       13.20179 21.92006      163.4  176.9738       23.29952 144.8559       16.02188 35.34435 2.373235 32.06313 1.795708 3.281227       2.976039 0.05 
1 1 1 -1  28 10 o 16.98872 1.789531  41.01463       8.366536 19.73713      -82.6  49.55724       15.37284 37.41942       9.972882 18.42388 3.096205 16.13011 2.276149 2.293766       3.842829 0.03 
1 1 1 -1  28 11 o 30.62308 2.382975  133.4510       20.22784 7.916186      -143.7 146.1509       22.81048 86.70129       43.76472 32.00822 2.572358 23.42527 6.472296 8.582958       6.964743 0.02 
1 1 1 -1  28 12 o 16.17229 3.410604  38.94486       14.92449 20.90390      -168.3 39.34023       15.96626 36.20829       42.00531 16.21133 3.617055 16.96992 6.436998 -0.7585850     7.383633 0.03 
1 1 1 -1  28 13 o 10.06875 3.749686  11.70658       14.11250 27.87299      64.3   11.70658       14.11250 0.000000       0.000000 10.06875 3.749686 ?        ?        ?              ?        0.02 
1 1 1 -1  28 14 o 25.18483 2.550774  91.38544       17.70101 10.35729      42.6   91.76205       19.28770 89.37489       44.56541 25.16314 2.790347 23.25822 6.570084 1.904917       7.138070 0.03 
1 1 1 -1  28 15 o 12.63400 3.603001  24.05621       13.33857 5.891600      39.0   23.10761       14.10471 32.08330       41.03016 12.43373 3.749597 16.01882 6.284757 -3.585088      7.318309 0.01 
1 1 1 -1  28 16 f 16.20344 3.388806  39.89803       14.84731 16.60253      -77.8  39.05378       15.88761 45.71870       41.71664 15.94561 3.645801 17.27319 6.444065 -1.327581      7.403907 0.03 
1 1 1 -1  28 17 o 27.37678 2.671122  109.7366       20.17130 3.798892      -156.7 136.3922       23.32495 30.67010       40.17189 30.49632 2.767662 15.30263 6.148445 15.19370       6.742650 0.01 
1 1 1 -1  28 18 o 6.299388 2.949152  -11.24818      12.98337 19.25295      -154.1 -18.23019      14.06427 29.00865       33.77121 6.026458 2.891697 14.35323 5.680016 -8.326777      6.373734 0.01 
1 1 1 -1  28 19 o 12.49933 4.031507  24.75196       16.01743 21.42926      62.5   23.50865       17.63978 30.59371       38.23623 12.30931 4.237034 14.53957 5.940996 -2.230257      7.297115 0.03 
1 1 1 -1  28 20 o 12.40637 5.345878  14.74495       33.62748 13.09818      75.7   0.000000       0.000000 14.74495       33.62748 ?        ?        12.40637 5.345878 ?              ?        0.02 
1 1 1 -1  28 21 f 20.26040 3.449738  65.84003       18.82835 18.05473      -80.6  69.32284       22.14583 56.75688       35.76390 20.33049 4.041203 16.63066 6.005507 3.699831       7.238607 0.05 
1 1 1 -1  28 22 o 10.58615 4.771379  4.018051       29.79113 10.82367      116.8  0.000000       0.000000 4.018051       29.79113 ?        ?        10.58615 4.771379 ?              ?        0.01 
1 1 1 -1  28 23 o 7.801981 3.769073  -24.40622      24.86374 15.70868      -87.2  0.000000       0.000000 -24.40622      24.86374 ?        ?        7.801981 3.769073 ?              ?        0.01 
1 1 1 -1  29 1  o 41.45947 1.431457  241.1236       16.55621 40.21044      165.7  278.4372       25.95525 215.5260       21.49767 44.45409 2.095690 39.11880 1.973331 5.335289       2.878534 0.11 
1 1 1 -1  29 2  o 21.89400 1.393443  67.42580       8.479411 21.00572      -58.2  74.69691       9.681151 43.47103       17.57206 23.03548 1.512616 17.13791 3.772316 5.897573       4.064280 0.03 
1 1 1 -1  29 3  o 38.23803 1.301688  205.0242       13.88607 1.757967      -61.8  229.5118       16.59863 147.9232       25.34669 40.43925 1.471578 32.21951 2.844931 8.219742       3.202995 0.00 
1 1 1 -1  29 4  o 28.78447 1.224233  116.2325       9.822907 16.72568      -96.1  121.7301       12.26745 106.4094       16.39813 29.42852 1.496939 27.41337 2.158421 2.015154       2.626710 0.03 
1 1 1 -1  29 5  o 71.23985 1.293530  711.0057       25.74603 15.49076      18.5   770.5720       50.81786 690.4367       29.86219 73.84581 2.466548 70.16295 1.523362 3.682861       2.899050 0.08 
1 1 1 -1  29 6  o 62.70021 1.300989  550.9064       22.79049 23.84143      -144.8 604.2354       44.09474 531.4675       26.62209 65.37139 2.418453 61.52455 1.549990 3.846840       2.872522 0.12 
1 1 1 -1  29 7  o 12.79264 3.427633  24.21536       12.49750 18.17684      -111.8 22.97393       13.29595 33.63017       36.61541 12.51202 3.606472 16.34517 6.048705 -3.833145      7.042264 0.02 
1 1 1 -1  29 8  f 41.86100 1.308518  245.9716       15.28504 27.80202      115.9  292.1872       28.41564 227.1547       18.13166 45.42398 2.246003 40.17461 1.618695 5.249367       2.768520 0.10 
1 1 1 -1  29 9  o 46.23845 1.353559  300.2694       17.46722 1.641933      -58.7  302.8816       30.80601 299.0316       21.20546 46.17839 2.395927 46.08337 1.649658 0.9501266E-01  2.908924 0.01 
1 1 1 -1  29 10 o 6.851385 2.600827  4.798462       6.860555 5.572318      -118.5 0.000000       0.000000 4.798462       6.860555 ?        ?        6.851385 2.600827 ?              ?        0.00 
1 1 1 -1  29 11 o 24.58367 2.632364  87.12061       17.79906 27.87887      30.4   100.7950       19.57438 21.82810       42.77256 26.44555 2.686506 15.43476 6.292329 11.01079       6.841835 0.07 
1 1 1 -1  29 12 o 32.52443 2.348721  151.2935       21.19907 8.206665      -110.9 160.3210       24.07545 120.1405       44.72405 33.39932 2.600518 27.25951 6.032162 6.139812       6.568841 0.03 
1 1 1 -1  29 13 o 26.78775 2.520352  103.5448       18.64125 13.73425      53.1   98.52246       20.59835 126.2707       43.81668 25.99701 2.884433 27.91445 5.807577 -1.917437      6.484435 0.04 
1 1 1 -1  29 14 o 24.43878 2.689061  87.08515       18.05772 8.070768      106.2  93.93913       19.73860 51.90619       44.71843 25.33406 2.837381 18.13084 6.689033 7.203220       7.265940 0.02 
1 1 1 -1  29 15 o 35.30329 2.633795  181.3852       25.79094 26.09119      -73.3  181.3852       25.79094 0.000000       0.000000 35.30329 2.633795 ?        ?        ?              ?        0.10 
1 1 1 -1  29 16 o 19.23256 3.162443  56.07935       16.40290 18.67741      161.6  53.93049       18.15343 65.63708       38.28528 18.63904 3.616465 19.12227 6.237922 -0.4832382     7.210443 0.04 
1 1 1 -1  29 17 o 25.99853 2.799980  100.8997       20.01801 13.03847      -156.1 125.0485       22.94569 23.96699       40.95523 28.91807 2.878190 14.20152 6.002206 14.71654       6.656610 0.04 
1 1 1 -1  29 18 o 24.04934 2.990261  87.96864       19.65929 13.96538      -21.0  114.9842       22.76941 8.843914       38.96733 27.51630 3.010861 12.56393 5.573718 14.95237       6.334951 0.04 
1 1 1 -1  29 19 o 10.26958 3.934206  14.28103       15.79009 22.67078      90.8   22.40102       17.77217 -16.15241      34.40635 11.88272 4.240453 10.12524 4.759495 1.757480       6.374499 0.03 
1 1 1 -1  29 20 o 15.52839 3.903508  40.97274       16.91424 13.91798      -83.3  39.01558       19.86144 46.13884       32.26844 14.79094 4.447029 15.22847 5.670223 -0.4375219     7.206074 0.03 
1 1 1 -1  29 21 o 9.432771 4.381710  -6.917006      27.77445 9.886857      -117.2 0.000000       0.000000 -6.917006      27.77445 ?        ?        9.432771 4.381710 ?              ?        0.01 
1 1 1 -1  29 22 o 9.025575 4.209076  -6.863533      26.02844 2.065489      29.7   0.000000       0.000000 -6.863533      26.02844 ?        ?        9.025575 4.209076 ?              ?        0.00 
1 1 1 -1  30 1  f 9.417222 2.069604  12.98592       5.296415 35.71469      -39.8  13.52872       5.595909 8.318304       16.40962 9.607491 2.139644 9.983509 3.956637 -0.3760176     4.498117 0.03 
1 1 1 -1  30 2  o 31.64893 1.259663  140.6396       11.11619 39.24070      111.8  172.5057       14.00753 86.43244       18.26945 35.03179 1.434193 24.53297 2.710559 10.49883       3.066601 0.11 
1 1 1 -1  30 3  o 19.87215 1.400922  55.68501       7.728186 33.25107      -29.9  59.36044       8.779111 43.03138       16.28937 20.50077 1.544093 17.01165 3.542515 3.489124       3.864407 0.06 
1 1 1 -1  30 4  o 14.71428 1.571486  30.76304       6.360524 26.60126      -172.8 39.51756       7.222764 0.5227938      13.42394 16.69840 1.566456 8.023063 3.415447 8.675340       3.757534 0.04 
1 1 1 -1  30 5  o 21.50868 2.475537  66.43916       14.60528 30.04815      117.7  66.43916       14.60528 0.000000       0.000000 21.50868 2.475537 ?        ?        ?              ?        0.06 
1 1 1 -1  30 6  o 26.54943 2.011051  100.0705       14.80632 11.91506      130.8  0.000000       0.000000 100.0705       14.80632 ?        ?        26.54943 2.011051 ?              ?        0.03 
1 1 1 -1  30 7  o 29.23274 1.556277  120.5338       12.66483 20.84136      -109.6 150.4286       20.21294 101.2117       16.25020 32.50993 2.239047 26.64620 2.202446 5.863724       3.140716 0.06 
1 1 1 -1  30 8  o 18.60017 1.739857  49.19106       8.936593 20.31817      -46.3  59.18222       14.79540 43.45232       11.21313 20.19503 2.688998 17.33430 2.377920 2.860735       3.589598 0.04 
1 1 1 -1  30 9  o 22.54751 1.548446  71.91454       9.695285 15.84499      67.7   88.89747       16.86707 63.53461       11.84822 24.86325 2.460349 21.08733 2.036343 3.775919       3.193745 0.04 
1 1 1 -1  30 10 o 5.361616 2.219405  1.168707       5.427067 14.99506      67.8   -12.64426      10.93432 5.683749       6.251430 5.553433 2.632279 6.908109 2.508562 -1.354675      3.636176 0.01 
1 1 1 -1  30 11 o 19.61330 3.063090  56.96304       16.23653 19.01002      -113.4 67.06937       18.02462 13.47307       37.39072 21.29257 3.122646 13.74299 5.767465 7.549584       6.558549 0.04 
1 1 1 -1  30 12 o 35.88682 5.072250  203.9581       49.44038 6.481173      43.3   0.000000       0.000000 203.9581       49.44038 ?        ?        35.88682 5.072250 ?              ?        0.03 
1 1 1 -1  30 13 o 40.27893 2.220429  233.3011       24.89099 7.767774      130.5  240.0518       28.62331 212.3609       50.41248 40.68736 2.530489 36.31580 5.109679 4.371567       5.701946 0.04 
1 1 1 -1  30 14 o 43.70622 2.213267  275.6446       26.93840 8.285113      120.0  334.3920       33.16903 161.8106       46.17155 47.95353 2.484189 30.96089 5.541115 16.99264       6.072491 0.05 
1 1 1 -1  30 15 o 44.00039 2.206483  280.7184       27.03833 6.136017      -70.9  342.7947       33.69049 168.3800       45.32194 48.38502 2.500700 31.38194 5.361546 17.00308       5.916053 0.03 
1 1 1 -1  30 16 o 25.69897 2.920838  99.80196       20.60009 4.366324      39.1   99.80196       20.60009 0.000000       0.000000 25.69897 2.920838 ?        ?        ?              ?        0.02 
1 1 1 -1  30 17 o 14.70673 4.051023  36.17010       17.17433 3.791044      -171.7 36.17010       17.17433 0.000000       0.000000 14.70673 4.051023 ?        ?        ?              ?        0.01 
1 1 1 -1  30 18 o 12.78407 4.025126  27.57402       16.04436 12.12573      77.1   42.70134       18.59473 -16.50571      31.74156 15.74537 4.163847 9.611315 4.534400 6.134055       6.156168 0.02 
1 1 1 -1  30 19 o 16.19640 3.747425  44.42475       16.62078 21.22290      -34.3  59.39229       19.30459 1.540189       32.67651 18.74750 3.815505 10.69252 4.888700 8.054976       6.201408 0.05 
1 1 1 -1  30 20 o 16.87081 4.189718  51.12128       19.65836 1.460869      -4.5   81.12490       25.13002 3.807982       31.55714 21.20238 4.387018 10.55305 4.817047 10.64933       6.515356 0.00 
1 1 1 -1  30 21 o 14.23600 5.342942  44.42009       28.76648 13.75523      166.2  0.000000       0.000000 44.42009       28.76648 ?        ?        14.23600 5.342942 ?              ?        0.03 
1 1 1 -1  30 22 o 13.70606 5.288072  42.26210       28.66867 16.04237      -2.2   0.000000       0.000000 42.26210       28.66867 ?        ?        13.70606 5.288072 ?              ?        0.03 
1 1 1 -1  31 1  o 40.85297 1.181666  234.3330       13.47325 26.92311      58.3   282.0674       18.21720 176.6952       20.01796 44.76670 1.458464 35.28500 2.039262 9.481701       2.507131 0.12 
1 1 1 -1  31 2  o 50.30768 1.322484  355.7037       18.57200 27.95497      -148.6 441.7182       32.88595 315.4249       22.50418 55.80925 2.112898 47.27537 1.706596 8.533878       2.716027 0.15 
1 1 1 -1  31 3  o 10.98419 1.653950  17.36966       4.918447 20.10903      74.3   15.15148       5.235150 34.05667       14.35888 10.19588 1.907892 15.04282 3.484929 -4.846947      3.973007 0.02 
1 1 1 -1  31 4  o 18.02668 2.299211  46.88678       11.31673 10.74431      170.2  52.88015       12.63753 22.62679       25.42564 19.13031 2.418395 13.45742 5.028784 5.672888       5.580081 0.02 
1 1 1 -1  31 5  o 18.47144 1.808482  48.63997       9.213635 14.24055      -103.4 77.68741       13.99219 26.40293       12.24250 23.29824 2.174692 13.24840 3.315673 10.04984       3.965221 0.03 
1 1 1 -1  31 6  f 50.34656 1.279075  356.4163       17.97731 8.351782      65.7   467.1175       35.46687 318.1407       20.85489 57.27663 2.220538 47.48433 1.574155 9.792301       2.721902 0.05 
1 1 1 -1  31 7  o 56.43314 1.472181  448.9250       23.19185 12.42127      -106.3 543.6973       40.21643 401.7046       28.38754 61.69406 2.337413 53.21523 1.912439 8.478828       3.020087 0.08 
1 1 1 -1  31 8  o 19.23128 1.757220  52.74955       9.337374 24.60568      7.8    49.57633       15.09415 54.71661       11.88416 18.26336 3.066717 19.47220 2.224305 -1.208841      3.788441 0.05 
1 1 1 -1  31 9  o 18.29033 1.745104  47.79432       8.809743 8.934184      -38.4  52.11626       14.72790 45.38633       10.99333 18.76284 2.903178 17.68125 2.278283 1.081593       3.690395 0.02 
1 1 1 -1  31 10 o 11.05495 2.263573  18.12128       6.755848 17.80710      -176.7 9.323253       12.41984 21.81847       8.051171 9.145329 3.492724 12.10593 2.464284 -2.960606      4.274555 0.02 
1 1 1 -1  31 11 o 8.076850 3.116354  6.844460       9.956824 16.57211      -29.8  8.681587       10.87688 -2.657232      24.73632 8.674797 3.278945 10.03063 4.445820 -1.355832      5.524201 0.01 
1 1 1 -1  31 12 o 31.98115 2.030104  147.2577       18.04579 4.937708      179.4  204.7220       24.93399 84.04849       26.15066 37.52076 2.390974 22.97140 4.230428 14.54936       4.859349 0.02 
1 1 1 -1  31 13 o 17.89770 6.186545  59.18222       37.62102 4.737468      66.5   0.000000       0.000000 59.18222       37.62102 ?        ?        17.89770 6.186545 ?              ?        0.01 
1 1 1 -1  31 14 o 17.52265 3.176344  47.64035       14.97783 3.366262      18.0   50.72216       16.49603 33.17184       35.74278 17.96318 3.411612 14.50790 5.809726 3.455274       6.737359 0.01 
1 1 1 -1  31 15 o 12.97227 3.611540  27.30144       13.56986 5.547401      -88.2  28.85587       14.74813 18.72289       34.64641 13.26943 3.790021 12.79902 5.468936 0.4704075      6.653835 0.01 
1 1 1 -1  31 16 o 21.12688 2.971654  69.19098       17.05648 15.60506      64.9   67.24124       19.35494 75.96866       36.08648 20.43777 3.516383 19.21101 6.034907 1.226765       6.984630 0.05 
1 1 1 -1  31 17 o 25.44594 2.728923  99.52998       19.09813 15.44364      -143.3 137.2516       23.10359 18.13661       33.93744 29.84028 2.804047 12.16581 5.305410 17.67447       6.000838 0.06 
1 1 1 -1  31 18 o 8.370050 3.676703  2.255379       16.56228 10.10137      -171.2 2.255379       16.56228 0.000000       0.000000 8.370050 3.676703 ?        ?        ?              ?        0.01 
1 1 1 -1  31 19 o 7.284883 3.310066  -3.212490      14.68659 16.83066      -27.3  6.361278       17.51380 -25.89581      26.95827 8.938379 3.854812 8.001436 3.879573 0.9369431      5.469064 0.02 
1 1 1 -1  31 20 o 8.648545 4.077110  -9.006240      25.57432 10.56351      111.6  0.000000       0.000000 -9.006240      25.57432 ?        ?        8.648545 4.077110 ?              ?        0.01 
1 1 1 -1  31 21 o 15.68868 5.534907  60.15618       30.20255 4.802055      133.7  0.000000       0.000000 60.15618       30.20255 ?        ?        15.68868 5.534907 ?              ?        0.01 
1 1 1 -1  32 1  o 26.70429 1.296289  100.5534       9.642608 2.185157      93.1   126.9542       11.83717 48.47857       16.62470 29.98736 1.416866 17.92336 3.445018 12.06400       3.725004 0.01 
1 1 1 -1  32 2  o 25.92075 1.407970  94.92337       10.15823 9.070937      -41.8  110.1149       11.31272 31.68266       23.08153 27.91313 1.455630 14.51306 4.848191 13.40007       5.061997 0.03 
1 1 1 -1  32 3  o 27.99336 1.230668  110.4017       9.601611 11.50987      -97.7  136.7966       12.22644 67.93066       15.50908 31.12707 1.409546 21.58518 2.625643 9.541889       2.980071 0.04 
1 1 1 -1  32 4  o 20.13249 2.441099  58.91632       13.45056 6.745690      52.5   0.000000       0.000000 58.91632       13.45056 ?        ?        20.13249 2.441099 ?              ?        0.02 
1 1 1 -1  32 5  o 5.382894 2.304899  -0.6600266E-01 6.177440 7.066981      8.5    6.498777       8.156580 -8.896650      9.460069 7.596055 2.846273 5.379837 2.518243 2.216218       3.800371 0.00 
1 1 1 -1  32 6  o 9.839773 2.519567  14.48129       6.955903 25.00123      -10.3  22.91664       10.23709 7.246473       9.480666 12.29567 3.005666 8.081449 3.059777 4.214218       4.289086 0.03 
1 1 1 -1  32 7  o 16.00736 2.053969  37.17404       8.974537 18.51237      -136.0 55.42008       13.68088 23.39126       11.89045 19.41376 2.586583 12.35165 3.358037 7.062117       4.238729 0.04 
1 1 1 -1  32 8  o 14.02114 2.103689  28.75104       7.986921 28.93762      118.5  26.43052       12.28394 30.45048       10.51229 13.08403 3.347176 14.23698 2.742295 -1.152957      4.327096 0.05 
1 1 1 -1  32 9  o 6.235399 2.803431  -3.963786      10.21213 14.42881      -102.4 -3.217878      10.79165 -10.35450      31.58784 6.532108 2.913333 10.52325 4.809511 -3.991140      5.623069 0.01 
1 1 1 -1  32 10 o 25.30577 1.473426  91.15199       10.37233 14.04865      -64.7  106.6006       19.70995 85.23510       12.19799 26.83381 2.664157 24.35415 1.805529 2.479656       3.218333 0.05 
1 1 1 -1  32 11 o 26.81460 2.112767  104.6376       15.70050 14.01531      128.9  132.8210       21.51157 72.50983       22.96759 29.93441 2.597811 21.19872 4.025049 8.735699       4.790578 0.05 
1 1 1 -1  32 12 o 20.56203 2.425240  62.87889       13.66484 8.944522      29.9   91.60927       17.86946 22.41755       21.20610 24.74324 2.624897 12.21313 4.586636 12.53010       5.284630 0.03 
1 1 1 -1  32 13 o 24.77329 2.144054  90.17115       14.69394 6.330882      83.1   144.9286       20.63824 33.87889       20.92547 31.27613 2.379694 14.02377 4.613855 17.25236       5.191397 0.02 
1 1 1 -1  32 14 o 17.85503 3.062119  50.04174       14.72580 10.89320      -25.4  60.82458       16.62753 10.82620       31.70956 19.67408 3.129705 11.57805 5.086576 8.096027       5.972296 0.03 
1 1 1 -1  32 15 o 12.78612 5.251513  26.98434       30.07060 6.205329      119.0  0.000000       0.000000 26.98434       30.07060 ?        ?        12.78612 5.251513 ?              ?        0.01 
1 1 1 -1  32 16 o 33.29053 2.385088  167.7641       22.03681 18.45815      -98.2  212.9338       27.65932 89.26031       36.46393 37.14897 2.682995 19.96501 6.030606 17.18395       6.600506 0.10 
1 1 1 -1  32 17 o 28.54731 2.670183  126.9845       21.04982 20.92558      132.8  189.1960       27.69736 41.91835       32.38779 34.57551 2.893723 13.89264 5.541408 20.68287       6.251466 0.10 
1 1 1 -1  32 18 o 11.28938 3.981003  22.89443       15.62318 17.49671      -23.4  31.41489       18.91849 4.623432       27.70359 12.74754 4.387918 9.892212 4.514621 2.855330       6.295683 0.03 
1 1 1 -1  32 19 o 7.810443 3.814312  -27.17532      27.37564 9.998609      -145.3 0.000000       0.000000 -27.17532      27.37564 ?        ?        7.810443 3.814312 ?              ?        0.01 
1 1 1 -1  33 1  o 19.75518 1.396853  55.42252       7.660079 19.26036      31.0   68.65028       8.910025 17.94801       14.99698 21.98145 1.459073 11.19816 3.904044 10.78329       4.167788 0.05 
1 1 1 -1  33 2  o 14.35144 1.509726  29.47851       5.962917 17.92813      162.9  31.26229       6.552999 20.89071       14.37843 14.75891 1.615550 11.76586 3.821702 2.993054       4.149146 0.04 
1 1 1 -1  33 3  o 24.30196 1.264366  83.54268       8.555172 21.96305      -10.7  103.8170       10.76495 48.78542       14.09488 27.05290 1.429325 18.03130 2.895861 9.021605       3.229394 0.07 
1 1 1 -1  33 4  o 28.82061 2.082760  119.8516       16.65765 3.063759      30.8   0.000000       0.000000 119.8516       16.65765 ?        ?        28.82061 2.082760 ?              ?        0.01 
1 1 1 -1  33 5  o 14.41601 2.145386  30.52040       8.378040 31.01341      176.6  45.75689       11.96174 15.84831       11.73810 17.57463 2.507102 10.38086 3.457138 7.193761       4.270523 0.06 
1 1 1 -1  33 6  o 14.56085 2.828743  32.23127       11.09296 20.67617      31.5   0.000000       0.000000 32.23127       11.09296 ?        ?        14.56085 2.828743 ?              ?        0.05 
1 1 1 -1  33 7  o 13.13725 2.176371  25.57885       7.708749 18.58351      120.0  21.00692       11.11804 29.81164       10.69773 11.60443 3.282819 13.96102 2.839405 -2.356596      4.340405 0.04 
1 1 1 -1  33 8  o 10.95148 2.580173  18.34003       7.764032 10.41812      -118.4 9.859884       11.52566 25.38497       10.50516 8.918915 3.374396 12.77564 2.995445 -3.856724      4.512121 0.02 
1 1 1 -1  33 9  o 15.61590 2.778293  37.32049       11.67719 7.997355      -117.3 68.00513       15.52385 -2.667320      17.72160 21.24821 2.674054 8.338446 3.725173 12.90976       4.585573 0.02 
1 1 1 -1  33 10 o 5.884912 2.467378  1.448367       6.833406 22.85129      43.6   -5.734890      12.50046 4.509764       8.160658 6.643239 3.032140 6.979764 2.782398 -0.3365245     4.115291 0.02 
1 1 1 -1  33 11 o 12.74827 3.695601  26.83157       13.92444 19.73015      -110.6 26.83157       13.92444 0.000000       0.000000 12.74827 3.695601 ?        ?        ?              ?        0.04 
1 1 1 -1  33 12 o 9.880011 3.269482  15.22273       10.50251 10.45623      126.8  22.03817       13.55831 4.998135       16.60663 11.56938 3.707025 8.864638 3.787008 2.704737       5.299384 0.02 
1 1 1 -1  33 13 o 8.402101 3.103329  9.791597       9.630050 18.09209      -56.3  7.172909       11.87136 14.83093       16.46815 8.241262 3.331357 10.20430 3.988058 -1.963036      5.196397 0.02 
1 1 1 -1  33 14 o 13.85949 2.988649  31.12321       11.23184 10.48701      170.2  46.34890       15.04243 11.93842       16.88527 16.73597 3.334187 9.685066 3.951558 7.050901       5.170262 0.02 
1 1 1 -1  33 15 o 14.13682 3.125571  33.08694       12.01663 8.815986      -57.1  30.97566       17.74717 34.87436       16.32938 12.89598 4.249340 13.85396 3.997822 -0.9579754     5.834335 0.02 
1 1 1 -1  33 16 o 15.50721 3.858292  43.43739       16.64837 5.779532      -156.9 65.14055       20.62360 2.837844       28.20743 18.94884 4.020233 9.791437 4.500952 9.157406       6.034968 0.02 
1 1 1 -1  33 17 o 9.730169 4.435233  6.185583       26.63303 15.58194      103.0  0.000000       0.000000 6.185583       26.63303 ?        ?        9.730169 4.435233 ?              ?        0.02 
1 1 1 -1  33 18 o 14.30306 4.129521  40.02247       17.41883 10.22918      31.7   47.80029       21.86938 26.52601       28.80829 14.93189 4.699058 11.49180 4.949867 3.440092       6.825124 0.03 
1 1 1 -1  33 19 o 6.822062 3.413384  -47.55203      27.31073 7.220438      -147.7 0.000000       0.000000 -47.55203      27.31073 ?        ?        6.822062 3.413384 ?              ?        0.01 
1 1 1 -1  34 1  o 14.66051 1.658888  31.09649       6.675560 21.90217      174.0  36.98127       7.165272 -7.593870      18.37254 16.01318 1.623997 8.020061 3.666412 7.993120       4.009980 0.05 
1 1 1 -1  34 2  o 27.08291 1.359231  104.3679       10.25201 26.36320      -47.2  158.1606       12.86936 10.94208       16.96011 33.34222 1.384515 9.982229 4.000427 23.35999       4.233237 0.12 
1 1 1 -1  34 3  o 9.219975 2.000639  12.74108       5.005208 6.372881      158.4  14.55075       5.459004 3.193889       12.53868 9.853518 2.049794 7.892885 3.327720 1.960634       3.908373 0.01 
1 1 1 -1  34 4  o 5.697081 2.347422  1.870959       6.033558 13.79528      122.9  9.262142       7.197947 -15.59344      11.06441 8.040172 2.707649 5.225546 2.521919 2.814626       3.700194 0.01 
1 1 1 -1  34 5  o 9.976903 2.454329  15.25794       6.793485 11.08583      -25.0  10.80329       8.739918 22.05768       10.79809 8.664939 2.982429 11.78711 3.198198 -3.122167      4.373025 0.02 
1 1 1 -1  34 6  o 19.29269 1.742778  53.97019       9.292703 4.640554      -98.2  76.98081       14.48009 37.85691       12.11711 22.77706 2.307214 15.63128 2.880665 7.145781       3.690727 0.02 
1 1 1 -1  34 7  o 13.46313 2.234037  27.23036       8.108832 10.42570      157.6  23.45136       11.22696 31.35169       11.72445 12.08522 3.253422 14.08006 3.067389 -1.994838      4.471424 0.02 
1 1 1 -1  34 8  o 13.88848 4.611776  34.17713       20.89159 8.130384      21.1   0.000000       0.000000 34.17713       20.89159 ?        ?        13.88848 4.611776 ?              ?        0.02 
1 1 1 -1  34 9  o 23.76542 1.551343  81.47489       10.24433 10.74558      147.7  108.7586       18.20908 68.84024       12.39134 26.86772 2.452773 21.56376 2.082643 5.303957       3.217685 0.04 
1 1 1 -1  34 10 o 19.23066 2.220428  55.54687       11.71120 4.676714      -156.8 100.6040       17.77855 21.00894       15.56548 25.71288 2.506553 11.25917 3.973356 14.45371       4.697911 0.02 
1 1 1 -1  34 11 o 10.05772 3.238268  16.41134       10.33738 8.219234      166.0  16.66422       12.63199 15.89862       17.98677 10.17888 3.580496 10.41532 4.137702 -0.2364340     5.471794 0.01 
1 1 1 -1  34 12 o 12.69799 3.397834  27.46978       12.29103 8.899333      -48.1  30.47913       14.47410 19.68921       23.27345 13.14432 3.754761 11.17152 4.607464 1.972802       5.943648 0.02 
1 1 1 -1  34 13 o 11.34831 3.907936  22.93574       15.00651 5.280633      -15.7  22.93574       15.00651 0.000000       0.000000 11.34831 3.907936 ?        ?        ?              ?        0.01 
1 1 1 -1  34 14 o 6.492333 2.903610  -1.146404      10.79821 7.244190      -40.1  5.490445       15.58319 -7.276790      14.97681 8.379255 3.624975 6.846341 3.192796 1.532914       4.830568 0.01 
1 1 1 -1  34 15 o 8.536462 3.376214  10.36793       11.92557 2.645636      109.9  14.30189       17.76454 7.140619       16.09011 9.717605 4.018311 8.574822 3.696395 1.142782       5.459868 0.00 
1 1 1 -1  34 16 o 7.146269 3.138838  2.015928       12.06834 3.005493      130.5  5.669959       17.40192 -1.369900      16.75111 8.506137 3.751390 7.655707 3.500241 0.8504295      5.130752 0.00 
1 1 1 -1  34 17 o 6.482977 2.959973  -2.471006      11.92528 13.29253      38.1   33.13364       16.92030 -37.61309      16.81003 12.72761 4.146608 5.279809 2.646958 7.447798       4.919425 0.01 
1 1 1 -1  34 18 f 8.547870 4.069005  -5.242182      26.68747 12.48074      -104.0 0.000000       0.000000 -5.242182      26.68747 ?        ?        8.547870 4.069005 ?              ?        0.02 
1 1 1 -1  35 1  f 15.95727 2.035554  37.77879       8.868791 17.69168      -108.0 58.89576       11.69594 9.210206       13.60391 19.91873 2.134931 8.976780 3.587776 10.94195       4.174933 0.05 
1 1 1 -1  35 2  o 23.29329 1.355455  77.67238       8.783071 24.47497      34.0   104.7485       10.98924 29.78920       14.61389 27.01004 1.461681 13.29230 3.764863 13.71774       4.038651 0.11 
1 1 1 -1  35 3  f 34.73504 1.740023  175.0460       16.83249 13.08747      -112.2 267.7427       24.95970 97.72014       22.79658 42.62087 2.102562 24.66212 3.398756 17.95875       3.996537 0.09 
1 1 1 -1  35 4  o 24.08691 1.661411  84.14707       11.11220 9.523273      157.2  134.8262       17.64641 50.84513       14.30462 30.19494 2.104938 17.98054 2.949685 12.21440       3.623729 0.04 
1 1 1 -1  35 5  o 7.425990 2.593350  7.804357       6.619131 8.357511      52.3   6.069090       8.418853 10.61349       10.71165 7.317628 2.853882 8.751864 3.265310 -1.434236      4.336691 0.01 
1 1 1 -1  35 6  o 9.747782 2.957332  15.16528       8.755404 6.603971      31.5   17.27724       9.874071 7.396777       18.93746 10.32681 3.142137 9.421478 4.034923 0.9053268      5.114062 0.01 
1 1 1 -1  35 7  o 29.10892 1.616257  123.0602       13.09299 11.49412      -41.9  171.3974       21.48893 94.52109       16.51180 33.73768 2.293391 24.93180 2.400068 8.805883       3.319634 0.07 
1 1 1 -1  35 8  o 19.61554 1.741906  56.56081       9.447155 5.807840      129.4  75.05199       15.55335 45.75026       11.89228 22.00691 2.578447 17.14459 2.561114 4.862328       3.634239 0.02 
1 1 1 -1  35 9  o 5.532406 2.381259  0.5722365      6.657988 6.553914      165.8  11.09547       10.43100 -6.662628      8.649014 8.679329 3.225353 5.147476 2.408959 3.531853       4.025666 0.01 
1 1 1 -1  35 10 o 6.180243 2.632977  1.749518       7.988476 9.979431      -65.1  0.000000       0.000000 1.749518       7.988476 ?        ?        6.180243 2.632977 ?              ?        0.01 
1 1 1 -1  35 11 o 14.51138 3.272547  35.96712       12.95056 9.439260      154.0  51.14230       17.80659 18.92661       18.86927 16.79274 3.874170 10.58123 4.226638 6.211516       5.733556 0.03 
1 1 1 -1  35 12 o 6.556200 2.964082  -1.955374      11.59993 6.970800      -28.9  10.59513       15.67148 -17.16450      17.25169 9.014706 3.754894 6.531825 3.151535 2.482881       4.902183 0.01 
1 1 1 -1  35 13 o 19.06296 2.819162  59.68074       14.56264 9.647837      160.2  82.69088       22.35968 42.73030       19.19095 21.10855 3.936133 14.42261 4.378914 6.685936       5.887957 0.04 
1 1 1 -1  35 14 o 16.38489 3.507762  48.32629       15.57326 4.187145      45.0   89.56586       20.71718 -5.251730      23.61386 22.60558 3.384172 8.308931 3.917228 14.29665       5.176610 0.01 
1 1 1 -1  35 15 o 13.28401 4.434664  38.57634       19.31249 5.773987      -130.9 38.57634       19.31249 0.000000       0.000000 13.28401 4.434664 ?        ?        ?              ?        0.02 
1 1 1 -1  35 16 o 8.185082 3.352047  9.499888       12.20659 7.066112      70.1   16.75397       17.09094 1.946660       17.43978 9.660615 3.962494 7.902163 3.596964 1.758452       5.351589 0.01 
1 1 1 -1  36 1  o 22.31684 1.772726  73.37218       10.96237 13.02035      64.5   136.3731       16.72319 25.90233       14.51626 30.27052 1.988382 12.08599 3.831661 18.18453       4.316861 0.06 
1 1 1 -1  36 2  o 12.60295 2.379523  24.76229       8.071586 15.24060      -152.3 36.05552       10.10954 4.904940       13.40550 15.21537 2.462206 8.028690 3.415304 7.186680       4.210316 0.04 
1 1 1 -1  36 3  o 17.27643 2.001757  44.83914       9.483603 12.71540      119.9  74.28811       13.46534 15.85359       13.35897 22.12742 2.207517 9.921703 3.656777 12.20571       4.271434 0.05 
1 1 1 -1  36 4  o 12.93791 2.448879  26.30959       8.527937 15.01945      -26.4  33.51559       11.47855 17.43193       12.74058 14.29650 2.970852 10.19922 3.595163 4.097279       4.663814 0.04 
1 1 1 -1  36 5  o 18.61904 2.103865  52.59163       10.75277 6.503811      -143.7 70.79332       14.75865 31.99859       15.69824 21.27310 2.532841 13.17327 3.951967 8.099833       4.693967 0.03 
1 1 1 -1  36 6  o 13.95340 2.429455  30.63569       9.127172 10.99714      -80.4  70.39228       14.11873 2.092706       11.96302 21.27748 2.417833 7.237617 3.153194 14.03986       3.973480 0.03 
1 1 1 -1  36 7  o 8.606000 2.878088  11.87000       8.133841 12.52068      118.9  27.06073       13.59610 3.402813       10.15067 12.21905 3.680605 7.012307 2.977004 5.206745       4.733858 0.02 
1 1 1 -1  36 8  o 7.514405 2.821851  7.949734       8.026495 6.275651      43.3   38.69093       15.92580 -2.517613      9.293070 14.42527 3.871183 5.842056 2.645958 8.583218       4.689046 0.01 
1 1 1 -1  36 9  o 10.28041 2.797308  17.68346       8.246903 5.592968      14.5   38.46176       16.91152 11.20071       9.446201 14.06625 4.071287 8.442328 3.080947 5.623922       5.105646 0.01 
1 1 1 -1  36 10 o 9.785270 2.768893  16.09512       7.908443 6.976200      16.3   21.98088       17.00424 14.47061       8.933417 10.72815 4.089340 9.234207 3.013294 1.493939       5.079630 0.01 
1 1 1 -1  36 11 o 8.872573 3.502054  12.47837       12.80751 9.947922      132.6  31.58677       18.51496 -5.054611      17.73531 12.22350 4.331654 7.411900 3.462436 4.811603       5.545421 0.02 
1 1 1 -1  36 12 o 7.469907 3.460670  -2.736686      17.15040 1.788264      30.8   0.000000       0.000000 -2.736686      17.15040 ?        ?        7.469907 3.460670 ?              ?        0.00 
1 1 1 -1  36 13 o 7.318606 3.189040  4.069467       12.24114 5.127346      -120.4 11.80398       17.24712 -3.781770      17.37678 8.968086 3.845890 7.347225 3.430590 1.620862       5.153622 0.01 
1 1 1 -1  36 14 o 7.306971 3.180151  4.365252       12.14214 8.654551      -125.1 7.449817       17.35091 1.404993       16.99770 8.394677 3.721945 7.716469 3.527222 0.6782079      5.127784 0.01 
1 1 1 -1  37 1  o 23.15809 1.435530  78.25952       9.242415 12.91318      118.3  119.4799       12.46643 27.95012       13.77244 28.51411 1.570915 12.27506 3.705916 16.23905       4.025120 0.07 
1 1 1 -1  37 2  o 5.935108 2.342025  3.853457       5.726676 13.95760      -99.0  7.590842       6.560635 -8.107653      11.73675 7.179173 2.574740 5.883056 2.769884 1.296117       3.781739 0.02 
1 1 1 -1  37 3  o 12.88165 4.308661  33.90843       18.22930 8.901120      -135.5 0.000000       0.000000 33.90843       18.22930 ?        ?        12.88165 4.308661 ?              ?        0.03 
1 1 1 -1  37 4  o 6.781813 2.747047  5.018955       8.090954 12.22191      52.1   11.63210       12.49307 0.2412811      10.61874 8.755185 3.457838 6.550062 2.907482 2.205123       4.517754 0.02 
1 1 1 -1  37 5  o 10.79398 2.864391  19.82892       8.780254 3.867893      -121.9 47.78119       14.86047 4.837217       10.88303 16.46479 3.344715 7.300477 3.090200 9.164318       4.553730 0.01 
1 1 1 -1  37 6  o 21.75287 1.823486  71.37800       10.98040 18.41508      -14.7  170.3088       21.99941 38.55509       12.67167 32.78778 2.418555 14.88926 3.144886 17.89852       3.967331 0.09 
1 1 1 -1  37 7  o 12.89406 2.956838  28.63009       10.42446 8.414157      -148.4 50.47390       17.85995 17.34307       12.83824 16.03826 3.999562 9.779078 3.588084 6.259184       5.373160 0.03 
1 1 1 -1  37 8  o 15.51105 2.268547  38.17636       9.540367 4.275471      48.1   80.85754       20.29874 26.07501       10.80856 21.01212 3.586322 12.07960 3.165134 8.932521       4.783281 0.02 
1 1 1 -1  37 9  o 9.713773 2.883670  16.41298       8.392247 4.309859      -57.2  27.74823       17.44272 12.99864       9.573106 11.42043 4.183626 8.718224 3.112093 2.702205       5.214197 0.01 
1 1 1 -1  37 10 o 18.98293 1.814762  54.93167       9.507816 5.152730      136.2  108.7013       22.04724 42.64733       10.53809 24.66457 3.280694 16.22523 2.396709 8.439331       4.062901 0.02 
1 1 1 -1  37 11 o 6.307270 2.921042  -3.434689      12.20320 2.793183      130.4  -12.96318      16.27740 8.794026       18.44010 6.358664 3.066307 8.573952 3.817131 -2.215288      4.896195 0.00 
1 1 1 -1  37 12 o 7.606099 3.260126  6.616144       12.38157 3.998416      -158.9 25.30379       17.59994 -11.69510      17.42179 10.71593 4.140949 6.639232 3.194163 4.076698       5.229736 0.01 
1 1 1 -1  38 1  o 19.64130 2.919504  65.83653       15.53450 5.883488      0.6    97.87315       18.00844 -27.32809      30.70989 24.28509 2.699726 7.812681 3.859392 16.47241       4.709929 0.03 
1 1 1 -1  38 2  o 7.508893 2.919034  8.263351       8.785151 12.45897      -156.3 44.05724       13.53325 -17.80562      11.54941 15.73427 3.187899 4.940912 2.426295 10.79336       4.006196 0.02 
1 1 1 -1  38 3  o 10.68722 3.045242  20.44596       9.532462 4.464425      59.6   80.66657       15.88238 -13.46188      11.91771 22.11093 2.621951 5.352879 2.591609 16.75805       3.686605 0.01 
1 1 1 -1  38 4  o 9.159022 2.965573  14.76531       8.661903 4.655191      -9.1   9.577246       13.24488 18.64240       11.44981 8.239788 3.443540 9.964820 3.414182 -1.725032      4.849186 0.01 
1 1 1 -1  38 5  o 5.108734 2.446623  -9.555019      9.960996 2.918145      134.9  0.000000       0.000000 -9.555019      9.960996 ?        ?        5.108734 2.446623 ?              ?        0.00 
1 1 1 -1  38 6  o 6.533092 2.736058  4.237593       8.388214 7.370105      -164.1 20.94963       13.96722 -5.190603      10.49082 10.20842 3.743034 5.687757 2.658963 4.520662       4.591339 0.01 
1 1 1 -1  38 7  o 11.21656 2.892653  22.37743       9.123789 5.199005      6.6    44.24821       17.30733 13.96041       10.73685 14.33674 4.109188 8.807390 3.272420 5.529346       5.253015 0.01 
1 1 1 -1  38 8  o 5.706288 2.519202  0.5960025      7.866901 5.826946      -52.9  -9.605891      14.35055 4.979029       9.406223 6.162480 2.947327 6.833203 2.881658 -0.6707230     4.121976 0.01 
1 1 1 -1  38 9  o 9.498992 3.666300  17.86345       13.78442 4.369723      106.2  28.43573       18.53482 4.779029       20.61965 10.99334 4.249142 8.252015 3.813002 2.741323       5.709133 0.01 
1 1 1 -1  39 1  o 14.53217 3.089782  38.53218       12.15836 3.112443      11.1   79.46345       16.45203 -10.72315      18.04756 21.38512 2.822414 6.714636 3.235649 14.67048       4.293652 0.01 
1 1 1 -1  39 2  o 9.919996 3.079110  18.41803       9.423763 3.854352      78.6   69.49471       15.18755 -13.55828      12.01685 20.02663 2.790015 5.280073 2.567047 14.74655       3.791294 0.01 
1 1 1 -1  39 3  o 7.432109 2.908351  8.643969       8.767488 4.379585      65.7   21.27428       13.61121 -0.3127881     11.46212 10.08008 3.695180 6.403077 2.915171 3.677008       4.706652 0.01 
1 1 1 -1  39 4  o 7.127180 2.868637  7.291068       8.761021 0.7830065     60.8   11.67794       14.29260 4.650631       11.08847 8.394233 3.546682 7.000881 3.043072 1.393352       4.673247 0.00 
1 1 1 -1  39 5  o 6.265234 2.727396  2.616020       8.935273 4.011775      -149.1 0.7971171E-01  14.90610 4.038518       11.16321 7.046158 3.250878 6.914341 3.028420 0.1318173      4.442920 0.01 
1 1 1 0   0  2  o 403.0094 5.988374  22716.06       673.9362 11.33804      180.0  22716.06       673.9362 22716.06       673.9362 403.0094 5.988374 403.0094 5.988374 0.000000       0.000000 0.05 
1 1 1 0   0  3  o 228.2216 5.032478  7289.401       320.5329 37.73816      0.0    7289.401       320.5329 7289.401       320.5329 228.2216 5.032478 228.2216 5.032478 0.000000       0.000000 0.10 
1 1 1 0   0  4  o 226.4050 3.536319  7167.236       223.5679 127.8966      180.0  7167.236       223.5679 7167.236       223.5679 226.4050 3.536319 226.4050 3.536319 0.000000       0.000000 0.32 
1 1 1 0   0  5  o 254.4638 3.920252  9054.024       278.5598 116.2255      0.0    9054.024       278.5598 9054.024       278.5598 254.4638 3.920252 254.4638 3.920252 0.000000       0.000000 0.41 
1 1 1 0   0  6  o 317.7438 4.800043  14119.08       425.9019 207.2090      0.0    14119.08       425.9019 14119.08       425.9019 317.7438 4.800043 317.7438 4.800043 0.000000       0.000000 0.85 
1 1 1 0   0  7  o 72.61119 1.744301  737.8502       35.34023 105.4396      0.0    737.8502       35.34023 737.8502       35.34023 72.61119 1.744301 72.61119 1.744301 0.000000       0.000000 0.20 
1 1 1 0   0  9  o 214.5806 3.414641  6439.239       204.5966 70.03825      0.0    6439.239       204.5966 6439.239       204.5966 214.5806 3.414641 214.5806 3.414641 0.000000       0.000000 0.49 
1 1 1 0   0  10 o 17.23330 2.618793  44.26611       11.74723 106.1682      180.0  44.26611       11.74723 44.26611       11.74723 17.23330 2.618793 17.23330 2.618793 0.000000       0.000000 0.04 
1 1 1 0   0  11 o 65.92163 1.801580  608.4553       33.12519 81.25052      0.0    608.4553       33.12519 608.4553       33.12519 65.92163 1.801580 65.92163 1.801580 0.000000       0.000000 0.08 
1 1 1 0   0  12 o 142.5701 2.523265  2842.373       100.4373 114.9538      0.0    2842.373       100.4373 2842.373       100.4373 142.5701 2.523265 142.5701 2.523265 0.000000       0.000000 0.18 
1 1 1 0   0  13 o 399.1806 5.965299  22285.66       664.9575 198.3062      180.0  22285.66       664.9575 22285.66       664.9575 399.1806 5.965299 399.1806 5.965299 0.000000       0.000000 0.72 
1 1 1 0   0  14 o 570.3691 8.410484  45526.72       1339.599 147.0202      0.0    45526.72       1339.599 45526.72       1339.599 570.3691 8.410484 570.3691 8.410484 0.000000       0.000000 0.77 
1 1 1 0   0  15 o 453.4789 9.558511  28817.68       1209.825 116.0852      180.0  28817.68       1209.825 28817.68       1209.825 453.4789 9.558511 453.4789 9.558511 0.000000       0.000000 0.62 
1 1 1 0   0  16 o 485.3066 7.198610  32971.30       975.5741 86.42932      0.0    32971.30       975.5741 32971.30       975.5741 485.3066 7.198610 485.3066 7.198610 0.000000       0.000000 0.56 
1 1 1 0   0  17 o 80.13998 2.058292  899.1160       46.01709 34.92345      180.0  899.1160       46.01709 899.1160       46.01709 80.13998 2.058292 80.13998 2.058292 0.000000       0.000000 0.05 
1 1 1 0   0  18 o 21.04427 3.652904  67.22385       19.53998 112.3778      0.0    67.22385       19.53998 67.22385       19.53998 21.04427 3.652904 21.04427 3.652904 0.000000       0.000000 0.05 
1 1 1 0   0  19 o 50.14748 2.724876  354.6350       37.91812 189.3419      180.0  354.6350       37.91812 354.6350       37.91812 50.14748 2.724876 50.14748 2.724876 0.000000       0.000000 0.24 
1 1 1 0   0  20 o 12.49549 5.204228  30.76077       18.13872 86.67507      0.0    30.76077       18.13872 30.76077       18.13872 12.49549 5.204228 12.49549 5.204228 0.000000       0.000000 0.03 
1 1 1 0   0  21 o 140.5235 2.599757  2763.639       101.9899 14.10740      0.0    2763.639       101.9899 2763.639       101.9899 140.5235 2.599757 140.5235 2.599757 0.000000       0.000000 0.05 
1 1 1 0   0  22 o 60.41568 2.147786  512.1501       36.14957 38.77699      180.0  512.1501       36.14957 512.1501       36.14957 60.41568 2.147786 60.41568 2.147786 0.000000       0.000000 0.06 
1 1 1 0   0  23 o 6.488921 4.220818  -1.561806      18.42237 58.40587      180.0  -1.561806      18.42237 -1.561806      18.42237 6.488921 4.220818 6.488921 4.220818 0.000000       0.000000 0.01 
1 1 1 0   0  24 o 134.6027 2.592928  2537.154       97.42974 39.55170      180.0  2537.154       97.42974 2537.154       97.42974 134.6027 2.592928 134.6027 2.592928 0.000000       0.000000 0.13 
1 1 1 0   0  25 o 129.0128 2.564269  2331.542       92.34639 109.8221      0.0    2331.542       92.34639 2331.542       92.34639 129.0128 2.564269 129.0128 2.564269 0.000000       0.000000 0.35 
1 1 1 0   0  26 o 170.3317 3.026299  4068.682       143.9159 18.35328      0.0    4068.682       143.9159 4068.682       143.9159 170.3317 3.026299 170.3317 3.026299 0.000000       0.000000 0.09 
1 1 1 0   0  27 o 53.04575 2.389815  396.5008       35.25398 14.48128      0.0    396.5008       35.25398 396.5008       35.25398 53.04575 2.389815 53.04575 2.389815 0.000000       0.000000 0.03 
1 1 1 0   0  28 o 30.48865 3.341532  135.3609       27.59493 13.73125      180.0  135.3609       27.59493 135.3609       27.59493 30.48865 3.341532 30.48865 3.341532 0.000000       0.000000 0.02 
1 1 1 0   0  29 o 87.57937 2.310955  1078.732       56.45729 58.09493      180.0  1078.732       56.45729 1078.732       56.45729 87.57937 2.310955 87.57937 2.310955 0.000000       0.000000 0.22 
1 1 1 0   0  30 o 6.114993 3.927697  0.7613213      15.29484 35.13540      0.0    0.7613213      15.29484 0.7613213      15.29484 6.114993 3.927697 6.114993 3.927697 0.000000       0.000000 0.01 
1 1 1 0   0  31 o 11.20962 4.888732  25.91970       15.89591 19.63648      0.0    25.91970       15.89591 25.91970       15.89591 11.20962 4.888732 11.20962 4.888732 0.000000       0.000000 0.01 
1 1 1 0   0  32 o 61.62703 3.700525  552.1000       63.18427 57.38766      180.0  552.1000       63.18427 552.1000       63.18427 61.62703 3.700525 61.62703 3.700525 0.000000       0.000000 0.19 
1 1 1 0   0  33 o 5.560651 3.701463  -3.627450      15.48578 20.08552      0.0    -3.627450      15.48578 -3.627450      15.48578 5.560651 3.701463 5.560651 3.701463 0.000000       0.000000 0.01 
1 1 1 0   0  34 o 20.69824 3.863647  68.26493       20.06120 15.09517      0.0    68.26493       20.06120 68.26493       20.06120 20.69824 3.863647 20.69824 3.863647 0.000000       0.000000 0.02 
1 1 1 0   0  35 o 23.63887 4.536631  91.38010       26.77147 8.773629      0.0    91.38010       26.77147 91.38010       26.77147 23.63887 4.536631 23.63887 4.536631 0.000000       0.000000 0.01 
1 1 1 0   1  1  o 520.9957 5.426848  37952.04       789.9372 6.324324      67.0   36368.91       1065.953 39880.52       1176.488 509.8093 7.483754 533.8045 7.888498 -23.99518      10.87359 0.04 
1 1 1 0   1  2  f 184.3394 2.418837  4747.815       124.5763 13.43075      156.9  4740.379       152.3097 4762.842       216.5267 184.1869 2.959770 184.5981 4.198298 -0.4112244     5.136724 0.03 
1 1 1 0   1  3  f 453.3375 4.738694  28728.79       600.1933 32.98002      -107.7 28498.82       841.2740 28967.17       856.5347 451.3699 6.671048 455.0577 6.737018 -3.687775      9.481049 0.17 
1 1 1 0   1  4  o 237.6850 2.604468  7893.556       172.9544 81.26010      118.8  7793.967       241.5843 7998.268       247.7200 236.1574 3.661476 239.2314 3.706228 -3.073959      5.209849 0.22 
1 1 1 0   1  5  o 546.1548 6.559157  41723.24       1000.863 106.6196      -55.1  41918.36       1742.570 41627.19       1222.648 546.7103 11.40833 545.3495 8.024459 1.360779       13.94783 0.66 
1 1 1 0   1  6  o 220.1983 2.445211  6774.867       150.4323 57.81017      167.8  6797.552       213.3643 6752.445       212.1279 220.5431 3.462720 219.8104 3.454130 0.7327118      4.890955 0.24 
1 1 1 0   1  7  o 52.56614 1.317139  386.2779       19.32886 44.03331      161.8  355.3989       32.71383 402.8394       23.95792 50.37906 2.330498 53.67320 1.599431 -3.294147      2.826553 0.06 
1 1 1 0   1  8  o 140.4574 1.734010  2756.427       68.04668 89.18462      161.8  2714.244       95.07388 2800.729       97.43465 139.3665 2.441697 141.5690 2.463396 -2.202499      3.468459 0.45 
1 1 1 0   1  9  o 82.53776 1.313313  951.7613       30.28528 79.49420      -145.6 925.9584       42.26881 978.9811       43.41385 81.40730 1.858428 83.70567 1.856362 -2.298370      2.626754 0.23 
1 1 1 0   1  10 o 242.3786 3.081565  8209.882       208.6779 54.33201      39.6   8219.519       255.9836 8190.789       360.2993 242.4973 3.778282 242.0037 5.328814 0.4935608      6.532356 0.30 
1 1 1 0   1  11 o 303.0740 3.261689  12835.52       276.1862 38.47435      -120.8 12740.76       388.0244 12932.82       393.1997 301.9069 4.600184 304.1728 4.626813 -2.265900      6.524500 0.16 
1 1 1 0   1  12 o 146.2851 1.810325  2989.635       73.98906 62.25842      174.7  2982.672       104.4125 2996.657       104.8616 146.1085 2.557799 146.4506 2.562799 -0.3421021     3.620811 0.10 
1 1 1 0   1  13 o 267.5774 2.924520  10004.23       218.6326 121.6429      6.7    9867.712       304.7772 10148.96       313.8068 265.7145 4.105408 269.4727 4.168087 -3.758148      5.850412 0.35 
1 1 1 0   1  14 o 344.3254 4.244089  16571.84       408.2859 159.2474      28.7   16435.06       495.5529 16860.92       720.4170 342.8533 5.173338 347.1082 7.428621 -4.254913      9.052505 0.55 
1 1 1 0   1  15 o 251.2902 2.778266  8824.014       195.0564 97.36874      -2.9   8769.475       274.3123 8879.795       277.4167 250.4740 3.919871 252.0438 3.939542 -1.569778      5.557461 0.32 
1 1 1 0   1  16 o 348.7390 4.299994  17007.55       418.9664 100.5340      145.4  17023.24       726.7634 16999.74       512.7420 348.5287 7.463518 348.5667 5.265046 -0.3799438E-01 9.133718 0.47 
1 1 1 0   1  18 f 297.8829 3.733418  12418.00       310.7156 81.01529      -68.7  12474.29       539.8510 12390.11       379.9589 298.0191 6.483642 297.4149 4.572598 0.6041565      7.933868 0.44 
1 1 1 0   1  19 o 137.6952 1.800792  2650.171       69.27767 94.14530      45.2   2635.633       97.40351 2665.054       98.55346 137.2771 2.539602 138.0402 2.555380 -0.7630920     3.602713 0.31 
1 1 1 0   1  20 o 34.95112 1.880932  171.2700       18.29963 68.68221      155.3  178.2611       23.41643 160.3019       29.33001 35.62283 2.366192 33.69334 3.152309 1.929493       3.941563 0.06 
1 1 1 0   1  21 o 72.20344 1.478983  728.6668       29.83541 57.96424      23.8   748.5313       42.56341 709.4779       41.83333 73.13204 2.085266 71.19581 2.105400 1.936234       2.963283 0.11 
1 1 1 0   1  22 o 82.38827 1.519040  948.8361       34.96595 100.6076      -45.5  978.2625       49.85088 920.3391       49.05730 83.60262 2.135984 81.08576 2.167394 2.516861       3.043029 0.21 
1 1 1 0   1  23 o 42.95335 1.683824  258.3696       20.16798 55.61240      111.2  264.2380       28.38812 252.3893       28.65746 43.38940 2.350535 42.39552 2.429569 0.9938889      3.380506 0.06 
1 1 1 0   1  24 o 95.91917 1.613657  1286.592       43.24417 47.67276      1.1    1267.224       60.99853 1306.161       61.31568 95.14423 2.294701 96.59687 2.271944 -1.452644      3.229146 0.11 
1 1 1 0   1  25 o 25.47403 2.464090  91.75863       17.31869 62.42350      -84.5  134.8306       25.82616 56.56246       23.34588 30.85200 3.035430 19.65266 4.365382 11.19934       5.316991 0.04 
1 1 1 0   1  26 o 98.37971 1.683416  1354.522       46.27088 33.46294      154.0  1402.661       66.14046 1308.379       64.75535 100.0234 2.366763 96.59849 2.399355 3.424927       3.370233 0.09 
1 1 1 0   1  27 o 54.65457 1.833430  419.0622       27.95674 14.36842      147.5  393.0204       42.86522 438.3394       36.87999 52.75322 2.919729 55.82057 2.370147 -3.067345      3.760640 0.03 
1 1 1 0   1  28 o 51.48962 1.772729  372.3240       25.46388 15.59665      141.8  372.5864       39.35280 372.1350       33.39816 51.31690 2.754858 51.37753 2.332776 -0.6062698E-01 3.609859 0.03 
1 1 1 0   1  29 o 21.35368 2.459075  65.19872       14.40328 13.87768      15.7   81.14857       19.81306 47.32286       20.97522 23.72040 3.060922 17.77759 4.275574 5.942816       5.258306 0.01 
1 1 1 0   1  30 o 40.43105 1.685761  230.3431       19.00064 31.94279      -79.6  232.2113       26.87974 228.4773       26.86218 40.41987 2.390913 40.08710 2.409545 0.3327637      3.394462 0.06 
1 1 1 0   1  31 o 31.34883 2.378089  140.7141       20.67323 12.47630      -167.2 138.5146       23.00317 149.9512       47.14113 30.99947 2.682334 30.73734 5.699179 0.2621288      6.298854 0.02 
1 1 1 0   1  32 o 33.39114 1.731599  158.2386       16.09916 30.67056      42.5   153.6247       22.60670 162.9862       22.93208 32.62411 2.499234 33.62598 2.457920 -1.001869      3.505359 0.06 
1 1 1 0   1  33 o 19.06727 3.317729  55.27410       17.03266 4.903265      -45.0  20.66317       37.62828 64.19331       19.10165 14.04312 5.831276 20.51467 3.455357 -6.471551      6.778146 0.01 
1 1 1 0   1  34 o 9.588256 3.649399  11.14185       13.52964 11.83911      -107.0 1.748731       20.79253 18.03944       17.81768 9.603827 4.170844 11.41170 4.220100 -1.807878      5.933396 0.01 
1 1 1 0   1  35 o 7.884301 3.284897  3.739504       11.99835 10.64633      -174.4 9.770905       16.31422 -3.366288      17.70776 9.740429 3.916608 8.317560 3.719223 1.422869       5.401152 0.00 
1 1 1 0   2  0  o 190.9335 3.042210  5093.376       162.2864 19.77255      -141.9 5047.390       227.5650 5140.966       231.5008 190.0565 4.285602 191.8098 4.319872 -1.753281      6.085037 0.02 
1 1 1 0   2  1  o 112.0753 1.727779  1754.850       54.10147 25.08448      -167.5 2346.826       79.73188 1249.721       73.65143 129.6039 2.201927 94.53133 2.791712 35.07261       3.555579 0.03 
1 1 1 0   2  2  o 470.0826 4.907451  30891.90       644.5267 12.48713      -47.1  30440.94       897.3495 31372.48       926.3383 466.4747 6.885298 473.5468 7.001578 -7.072113      9.819849 0.07 
1 1 1 0   2  3  o 333.3399 3.538745  15528.13       329.5698 39.33252      131.5  15251.11       457.3444 15827.38       475.3405 330.2933 4.956017 336.4706 5.056464 -6.177246      7.080249 0.16 
1 1 1 0   2  4  o 302.2051 3.232158  12762.05       272.9011 142.3897      -64.1  12734.17       384.9930 12790.22       386.8948 301.8277 4.565444 302.4908 4.577938 -0.6630554     6.465353 0.48 
1 1 1 0   2  5  o 192.9697 2.187310  5202.645       117.9262 89.53057      165.3  5169.834       165.8313 5236.212       167.7305 192.3459 3.085835 193.5765 3.101334 -1.230560      4.375002 0.26 
1 1 1 0   2  6  o 411.6013 6.120530  23699.44       703.8444 46.73100      60.5   0.000000       0.000000 23699.44       703.8444 ?        ?        411.6013 6.120530 ?              ?        0.37 
1 1 1 0   2  7  o 463.9807 5.605878  30118.87       726.6987 69.59917      159.6  29466.98       1228.694 30469.58       901.2209 458.2627 9.596624 466.4901 6.914775 -8.227356      11.82833 0.67 
1 1 1 0   2  8  o 328.0123 3.496802  15041.04       320.4587 97.49077      98.9   14872.01       447.9712 15218.19       458.6100 326.0479 4.917653 329.8150 4.976939 -3.767090      6.996659 0.78 
1 1 1 0   2  9  o 483.3397 5.053423  32680.16       682.4157 83.90368      -85.7  32474.38       958.6598 32891.54       971.6340 481.4880 7.126367 484.5612 7.177005 -3.073181      10.11407 0.79 
1 1 1 0   2  10 o 161.7014 1.929159  3653.184       87.15509 193.1148      18.5   3575.805       121.1058 3736.313       125.5248 159.9685 2.709690 163.5186 2.747587 -3.550186      3.858971 0.58 
1 1 1 0   2  11 o 336.1413 4.136479  15791.96       388.4755 27.35217      -37.4  15874.15       478.4663 15632.97       665.4583 336.9732 5.082123 334.2851 7.125133 2.688080       8.751884 0.13 
1 1 1 0   2  12 o 372.1309 5.581323  19360.86       580.2881 200.7859      -15.7  18848.94       797.2986 19937.48       846.1843 367.0383 7.774970 377.4687 8.023673 -10.43033      11.17271 0.63 
1 1 1 0   2  13 o 288.3172 3.122092  11615.61       251.4937 207.1531      -18.1  11628.33       355.9468 11602.94       355.3855 288.4349 4.416990 288.1200 4.414845 0.3149109      6.245050 0.56 
1 1 1 0   2  14 o 359.9578 3.828979  18108.91       385.0750 139.0468      179.0  18214.79       547.9206 18005.58       541.2965 360.9207 5.433692 358.8443 5.399062 2.076416       7.659952 0.52 
1 1 1 0   2  15 o 308.4096 3.327497  13293.34       286.7189 113.9367      117.5  13279.25       404.9774 13307.50       405.9881 308.1761 4.703498 308.5034 4.710235 -0.3272095     6.656517 0.44 
1 1 1 0   2  16 o 193.1228 2.246800  5211.691       121.2296 102.1113      85.8   5134.266       169.0416 5293.681       173.9531 191.6549 3.156915 194.6059 3.199375 -2.951050      4.494676 0.30 
1 1 1 0   2  17 o 225.8183 3.600423  7131.837       227.1556 28.34240      166.7  0.000000       0.000000 7131.837       227.1556 ?        ?        225.8183 3.600423 ?              ?        0.12 
1 1 1 0   2  18 o 63.79187 1.435000  568.6307       25.57573 238.0025      -65.1  536.7361       35.63224 602.5243       36.73190 61.93373 2.062106 65.62638 2.005692 -3.692654      2.876644 0.30 
1 1 1 0   2  19 o 169.0896 2.051052  3997.158       96.89568 64.42035      80.0   3970.448       136.2060 4024.524       137.8715 168.4591 2.893950 169.6010 2.909615 -1.141876      4.103755 0.27 
1 1 1 0   2  20 o 172.7860 2.088893  4174.489       100.8407 50.26129      -103.0 4133.201       141.3238 4217.315       143.9324 171.8505 2.943430 173.5877 2.967760 -1.737183      4.179878 0.22 
1 1 1 0   2  21 o 195.7164 2.297328  5357.965       125.6206 18.25249      -124.2 5334.936       176.5637 5381.573       178.7655 195.1702 3.238001 196.0173 3.264213 -0.8471069     4.597797 0.10 
1 1 1 0   2  22 f 124.4992 2.029178  2167.795       70.58260 38.11103      73.1   2175.928       85.46127 2150.345       125.1877 124.6992 2.452986 123.7876 3.623610 0.9115906      4.375808 0.12 
1 1 1 0   2  23 o 85.64957 1.547416  1025.590       37.02909 64.16463      12.9   1050.440       52.99025 1001.875       51.76532 86.61911 2.191393 84.59171 2.192130 2.027397       3.099619 0.13 
1 1 1 0   2  24 o 185.2471 2.595574  4806.851       134.3370 23.07776      55.8   5035.932       245.7603 4709.237       160.4249 189.0443 4.653047 183.2431 3.133527 5.801224       5.609798 0.10 
1 1 1 0   2  25 o 66.83224 1.595639  624.7305       29.79418 79.53046      -132.6 637.5678       42.75689 612.6135       41.54011 67.43437 2.272663 66.10214 2.252560 1.332230       3.199847 0.13 
1 1 1 0   2  26 f 23.94437 2.745778  81.52790       18.03683 21.59906      -172.4 68.67353       27.85975 90.80367       23.66611 21.60305 4.745816 25.16720 3.456992 -3.564146      5.871419 0.01 
1 1 1 0   2  27 o 90.07567 1.652329  1136.389       41.58291 25.32975      -146.7 1136.209       58.92460 1136.567       58.69032 89.91940 2.347491 89.93581 2.337714 -0.1640320E-01 3.312948 0.08 
1 1 1 0   2  28 o 36.27293 1.841155  185.1026       18.59777 20.75136      -29.2  178.5271       26.45798 191.5246       26.14722 35.47869 2.689210 36.77954 2.560524 -1.300854      3.713238 0.03 
1 1 1 0   2  29 o 36.95461 1.802573  192.3333       18.55497 37.16866      55.6   198.0935       26.63662 186.9033       25.86190 37.35149 2.568097 36.27622 2.568293 1.075272       3.631976 0.06 
1 1 1 0   2  30 o 42.05315 1.792481  249.4697       21.01196 37.07151      -172.5 244.8596       28.08648 255.3296       31.66515 41.49259 2.433474 42.28949 2.694028 -0.7969017     3.630369 0.07 
1 1 1 0   2  31 o 55.31416 1.572353  431.4665       24.27484 12.13767      -75.4  422.4476       34.15290 440.6747       34.50949 54.46603 2.249192 55.64203 2.224339 -1.176003      3.163312 0.03 
1 1 1 0   2  32 o 6.618851 2.907295  -2.007864      10.35445 40.99118      69.5   -1.114389      14.46256 -2.947466      14.83119 7.979717 3.471872 7.845788 3.461569 0.1339283      4.902689 0.01 
1 1 1 0   2  33 o 11.71911 3.565101  20.93175       12.71210 18.75075      -88.5  49.97738       19.16868 -1.870823      16.98414 17.81997 3.953553 8.454595 3.718216 9.365371       5.427312 0.01 
1 1 1 0   2  34 o 21.43719 2.905461  69.03082       16.95425 24.08706      -169.5 42.03294       31.82309 79.73101       20.03426 15.79046 5.669719 22.88794 3.222028 -7.097486      6.521287 0.03 
1 1 1 0   2  35 o 10.41180 3.554732  16.12141       12.40951 16.95949      0.2    17.65533       17.54626 14.58629       17.55313 11.20043 4.179099 10.68613 4.133821 0.5142946      5.878209 0.01 
1 1 1 0   3  0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   3  1  o 125.0953 2.214152  2186.388       77.38542 6.444739      41.2   2186.388       77.38542 0.000000       0.000000 125.0953 2.214152 ?        ?        ?              ?        0.01 
1 1 1 0   3  2  o 486.3570 7.183337  33095.45       976.0952 29.74924      -178.4 33095.45       976.0952 0.000000       0.000000 486.3570 7.183337 ?        ?        ?              ?        0.17 
1 1 1 0   3  3  o 87.63821 1.284295  1072.975       31.44628 56.69179      4.0    1069.870       44.35011 1076.114       44.59440 87.50916 1.813971 87.76412 1.818664 -0.2549591     2.568663 0.06 
1 1 1 0   3  4  o 480.8951 5.019050  32330.34       674.3458 67.75990      95.1   31897.57       939.9109 32789.41       968.0496 477.4904 7.045490 484.1080 7.157222 -6.617615      10.04315 0.42 
1 1 1 0   3  5  o 66.42678 1.359222  616.4446       25.22576 149.0849      31.3   601.9437       43.54507 623.7689       30.94758 65.59352 2.380059 66.81924 1.657732 -1.225723      2.900475 0.17 
1 1 1 0   3  6  o 346.4748 3.674490  16778.79       355.6964 135.5234      13.2   16540.33       495.6116 17032.08       510.7934 343.9131 5.158006 348.9821 5.238793 -5.069000      7.351869 0.72 
1 1 1 0   3  7  o 236.5012 3.005301  7817.299       198.5785 140.6414      80.4   7696.171       338.3034 7880.972       245.2801 234.5517 5.162462 237.4331 3.697517 -2.881363      6.350011 0.76 
1 1 1 0   3  8  o 274.2168 2.969991  10509.94       227.5412 61.70476      -34.4  10405.82       318.5656 10618.38       325.1181 272.7841 4.179930 275.5530 4.223041 -2.768860      5.941875 0.57 
1 1 1 0   3  9  o 247.3051 3.130687  8547.999       216.3135 98.27418      -17.1  8495.385       263.4909 8656.761       378.8348 246.5125 3.825745 248.7471 5.451061 -2.234634      6.659609 0.61 
1 1 1 0   3  10 o 294.5837 3.666247  12128.58       301.7458 70.14024      -20.9  12132.37       369.4189 12120.99       523.0433 294.5938 4.488329 294.3473 6.360140 0.2465210      7.784374 0.36 
1 1 1 0   3  11 o 253.0644 3.206859  8948.826       226.7366 41.38088      172.4  8886.831       275.5528 9078.809       398.9952 252.1688 3.911134 254.8214 5.604295 -2.652557      6.834112 0.14 
1 1 1 0   3  12 o 364.4974 4.463952  18569.41       454.5951 80.48297      149.2  18248.54       546.7298 19288.17       818.2736 361.2897 5.416345 371.2777 7.888399 -9.987976      9.568889 0.31 
1 1 1 0   3  13 o 37.04715 2.010758  192.3173       20.73455 66.40932      -101.8 192.3173       20.73455 0.000000       0.000000 37.04715 2.010758 ?        ?        ?              ?        0.03 
1 1 1 0   3  14 o 261.6646 2.872333  9567.354       209.9861 36.11696      -177.0 9569.649       297.0877 9565.062       296.8427 261.6594 4.063848 261.5967 4.061471 0.6265259E-01  5.745468 0.12 
1 1 1 0   3  15 o 145.9440 1.841523  2975.886       75.08860 47.82130      109.2  2983.407       106.1946 2968.366       106.1881 146.1177 2.601289 145.7488 2.607714 0.3688965      3.683325 0.10 
1 1 1 0   3  16 o 111.7086 1.839216  1743.598       57.40239 43.13909      -96.0  1696.213       96.93148 1769.190       71.23701 110.1124 3.154027 112.5192 2.266043 -2.406807      3.883663 0.08 
1 1 1 0   3  17 o 190.2604 2.223233  5059.167       118.1801 84.18520      68.0   5036.111       166.4212 5082.620       167.8517 189.7827 3.138638 190.6564 3.151110 -0.8736267     4.447532 0.30 
1 1 1 0   3  18 o 175.7156 2.433909  4316.773       119.4884 130.1258      -120.8 4520.307       215.3078 4226.189       143.6377 179.6547 4.289536 173.8281 2.957587 5.826599       5.210320 0.44 
1 1 1 0   3  19 o 349.0394 3.740958  17064.04       364.8112 157.2807      -9.4   16875.86       510.0709 17261.11       521.9771 346.6590 5.266441 350.5716 5.329223 -3.912537      7.492398 0.80 
1 1 1 0   3  20 o 193.7386 2.271399  5249.297       122.9477 44.56298      146.5  5263.651       173.9092 5234.955       173.8395 193.8946 3.210302 193.3643 3.217816 0.5302887      4.545369 0.22 
1 1 1 0   3  21 o 22.32098 2.888611  70.90180       17.59211 91.61216      -94.9  60.81392       19.96998 105.8558       37.17286 20.53214 3.613109 27.00201 5.114607 -6.469870      6.262090 0.06 
1 1 1 0   3  22 o 40.06696 1.670869  224.8299       18.66317 85.19159      -178.8 210.9702       26.19816 239.1112       26.59369 38.75282 2.431934 41.27594 2.315342 -2.523121      3.357843 0.08 
1 1 1 0   3  23 o 34.00342 2.036455  162.3224       19.25811 52.00282      -20.5  156.5485       25.34268 170.2133       29.62647 33.32168 2.746532 34.71533 3.086704 -1.393654      4.131729 0.04 
1 1 1 0   3  24 o 60.80981 1.587249  517.4560       26.94375 38.95737      177.7  522.6459       38.65056 512.5494       37.58039 61.05981 2.269583 60.47017 2.228192 0.5896416      3.180542 0.06 
1 1 1 0   3  25 o 177.4909 2.500224  4414.627       123.9840 88.43777      151.8  4285.412       206.4237 4487.549       155.0715 174.3640 4.237327 178.7993 3.104240 -4.435379      5.252737 0.38 
1 1 1 0   3  26 o 45.22347 1.777799  286.7499       22.41870 17.29918      -30.1  291.2248       32.09177 282.4845       31.33154 45.49014 2.535052 44.80307 2.513086 0.6870651      3.569607 0.02 
1 1 1 0   3  27 o 33.99499 2.568208  163.3992       24.21206 16.51487      107.9  175.3477       27.08456 115.8627       54.02308 35.18814 2.777462 27.61832 6.994808 7.569817       7.526063 0.02 
1 1 1 0   3  28 o 80.40646 1.624846  906.4292       36.50177 55.12978      -19.1  893.7731       51.98517 918.7370       51.26496 79.65575 2.338417 80.77961 2.273737 -1.123863      3.261606 0.18 
1 1 1 0   3  29 o 22.01106 2.366287  69.13776       14.32362 30.19265      110.3  78.54678       22.00601 62.22117       18.86754 23.21070 3.502362 20.63525 3.390245 2.575443       4.874454 0.03 
1 1 1 0   3  30 o 37.35904 1.729687  196.8757       18.00502 13.47826      159.4  193.3292       25.86262 200.2111       25.08124 36.81841 2.529553 37.50698 2.406151 -0.6885757     3.491160 0.02 
1 1 1 0   3  31 o 11.35893 3.444090  19.00385       11.87719 5.402808      -128.7 21.50303       16.65834 16.41977       16.93894 12.28635 4.118963 11.34772 4.128057 0.9386292      5.831528 0.00 
1 1 1 0   3  32 o 10.09451 3.346705  14.45953       11.00306 19.24974      -48.5  6.804587       15.31659 22.62263       15.81681 9.336054 3.780360 12.35502 4.007941 -3.018962      5.509511 0.01 
1 1 1 0   3  33 o 29.81543 1.855668  127.1982       15.38134 14.40474      -169.8 119.2995       21.43098 135.5893       22.08893 28.48430 2.726162 30.43552 2.623239 -1.951218      3.783298 0.02 
1 1 1 0   3  34 o 11.31717 3.556443  19.67467       12.53131 12.30987      135.4  12.18147       17.53570 27.49489       17.91426 10.38893 4.098667 13.15774 4.265188 -2.768815      5.915310 0.01 
1 1 1 0   3  35 o 19.55850 3.235373  59.21752       17.06195 3.103455      82.6   31.91142       31.41819 70.63873       20.31924 14.19672 5.519833 21.19351 3.557506 -6.996781      6.566917 0.00 
1 1 1 0   4  0  o 897.1984 13.10723  112743.1       3285.566 146.3164      -128.7 109961.7       4518.818 115862.7       4785.638 884.9749 18.27608 908.2619 18.85897 -23.28699      26.26168 0.63 
1 1 1 0   4  1  o 437.7623 4.100176  26784.24       501.4778 29.83606      -108.1 26242.04       775.3826 27174.10       657.5007 433.1495 6.407187 440.8586 5.338092 -7.709106      8.339500 0.14 
1 1 1 0   4  3  o 427.9593 8.988133  25647.54       1074.689 34.56589      -113.9 25647.54       1074.689 0.000000       0.000000 427.9593 8.988133 ?        ?        ?              ?        0.20 
1 1 1 0   4  4  o 412.1079 4.329810  23739.08       498.5293 30.55226      1.0    23691.22       703.7813 23787.27       706.2791 411.5689 6.120464 412.4016 6.129785 -0.8326721     8.662237 0.20 
1 1 1 0   4  5  o 84.18867 1.280592  990.1804       30.12141 122.1544      138.4  982.9315       42.38365 997.5779       42.81584 83.87743 1.808600 84.50001 1.813581 -0.6225815     2.561271 0.20 
1 1 1 0   4  6  o 207.0258 2.322847  5988.756       134.3556 92.42963      37.8   5957.195       188.9670 6021.022       191.0654 206.4544 3.276054 207.5569 3.294838 -1.102463      4.646341 0.45 
1 1 1 0   4  7  o 305.8537 3.277394  13076.10       280.0613 37.37339      61.2   12893.42       390.4542 13269.67       401.9280 303.6180 4.602902 308.0106 4.670590 -4.392578      6.557524 0.42 
1 1 1 0   4  8  o 279.3871 3.021608  10910.04       235.8605 153.6068      -134.4 10897.16       333.3120 10922.96       333.8029 279.1474 4.273725 279.4774 4.274964 -0.3300781     6.044836 0.84 
1 1 1 0   4  9  o 256.0881 3.229871  9165.818       231.0923 3.682033      -62.0  9262.142       403.7662 9118.895       281.8147 257.3035 5.616600 255.4010 3.949391 1.902481       6.866140 0.03 
1 1 1 0   4  10 o 322.3586 3.981564  14524.04       358.5946 180.9658      -14.0  14609.13       441.5453 14359.18       614.5906 323.2584 4.888939 320.3578 6.866570 2.900574       8.429206 0.69 
1 1 1 0   4  11 o 151.0712 1.845051  3188.481       77.87550 267.3305      177.6  3251.243       111.6915 3129.104       108.6372 152.5437 2.620685 149.6512 2.598290 2.892502       3.690406 0.43 
1 1 1 0   4  12 o 650.7717 6.753346  59234.08       1227.887 218.0218      -46.5  58440.59       1711.315 60076.04       1762.819 646.0132 9.481515 654.9645 9.633393 -8.951294      13.51671 0.83 
1 1 1 0   4  13 o 351.8495 7.483865  17323.07       735.6880 186.7249      -163.1 0.000000       0.000000 17323.07       735.6880 ?        ?        351.8495 7.483865 ?              ?        0.62 
1 1 1 0   4  14 o 240.2977 2.673432  8068.447       179.4856 143.3313      -0.6   8211.672       257.5386 7933.183       250.2790 242.3897 3.802921 238.2455 3.760008 4.144241       5.347885 0.42 
1 1 1 0   4  15 o 361.4209 4.440639  18264.20       448.4041 58.10184      -68.9  18203.45       773.6477 18294.93       550.2546 360.4945 7.681283 361.6423 5.445949 -1.147797      9.415969 0.28 
1 1 1 0   4  16 o 135.2470 1.765199  2555.808       66.70094 78.32204      97.1   2566.601       94.41218 2545.053       94.24680 135.5179 2.493564 134.9477 2.499714 0.5702209      3.530783 0.18 
1 1 1 0   4  17 o 207.2007 2.373624  6000.814       137.4086 116.0110      -96.6  5954.636       192.9022 6048.381       195.7800 206.3441 3.346065 207.9603 3.369589 -1.616272      4.748714 0.43 
1 1 1 0   4  18 o 139.1868 1.801429  2707.610       70.05285 205.2093      -163.7 2650.072       97.68061 2768.541       100.5198 137.6672 2.539611 140.7097 2.556916 -3.042587      3.603810 0.57 
1 1 1 0   4  19 o 69.23243 1.439417  669.8494       27.84242 111.3945      50.6   666.0831       39.31399 673.6392       39.43654 68.99316 2.041777 69.38403 2.036567 -0.3908691     2.883827 0.20 
1 1 1 0   4  20 o 129.6915 2.045518  2351.858       74.11832 58.77978      118.5  2266.334       87.63980 2566.664       138.8934 127.2846 2.464420 135.2936 3.677871 -8.009010      4.427200 0.19 
1 1 1 0   4  21 f 52.46457 1.512718  385.0599       22.15038 74.90629      -178.3 363.0959       30.93626 408.1647       31.72955 50.90487 2.180242 53.98217 2.107843 -3.077305      3.032566 0.11 
1 1 1 0   4  22 o 114.2866 1.679344  1826.128       53.62234 120.9145      26.0   1743.082       73.72106 1919.424       78.13848 111.6123 2.364116 117.1201 2.387936 -5.507782      3.360250 0.32 
1 1 1 0   4  23 o 10.23207 4.021856  8.386394       16.82949 50.37410      -83.3  -21.71352      40.68282 14.60077       18.48533 12.30022 5.556919 11.59391 4.296433 0.7063074      7.024150 0.01 
1 1 1 0   4  24 o 94.73765 2.126674  1256.210       56.29039 70.18797      159.1  1234.061       79.77170 1278.176       79.44259 93.75465 3.049463 95.42752 2.983340 -1.672874      4.266092 0.17 
1 1 1 0   4  25 o 54.74838 1.802516  419.8854       27.53397 31.04425      -20.4  422.2356       36.29922 416.7009       42.25331 54.84577 2.374508 54.43493 2.787538 0.4108353      3.661783 0.05 
1 1 1 0   4  26 o 83.21434 1.625976  969.1488       37.80272 28.94716      -2.6   956.9799       53.15887 981.5985       53.76858 82.58031 2.306290 83.63708 2.303205 -1.056770      3.259405 0.07 
1 1 1 0   4  27 o 17.27769 3.199336  43.45282       14.87525 13.74504      88.9   44.52141       21.58930 42.48702       20.52462 17.34839 4.437041 16.95461 4.320900 0.3937836      6.193344 0.01 
1 1 1 0   4  28 o 39.30870 1.786452  217.2719       19.56835 7.379201      40.4   207.5668       28.07401 226.4428       27.29028 38.26931 2.641901 40.01770 2.452654 -1.748390      3.604879 0.01 
1 1 1 0   4  29 o 68.47810 1.583315  658.1966       30.29214 8.845706      145.8  653.7617       43.26262 662.4622       42.42866 68.03677 2.279144 68.50764 2.219643 -0.4708786     3.181401 0.03 
1 1 1 0   4  30 o 44.25581 1.676396  276.0297       20.69054 13.46940      38.7   277.9027       30.12174 274.3565       28.46979 44.18707 2.449496 43.94300 2.327206 0.2440720      3.378745 0.03 
1 1 1 0   4  31 o 29.33246 1.898379  122.2816       15.47403 14.59086      99.4   119.3774       22.01143 125.1193       21.75794 28.70306 2.779536 29.42894 2.675474 -0.7258759     3.857977 0.02 
1 1 1 0   4  32 o 34.87679 1.871934  173.2128       18.17372 9.988338      -50.1  163.7189       23.49873 187.3435       28.66839 33.64710 2.517950 35.81718 2.889346 -2.170086      3.832544 0.02 
1 1 1 0   4  33 o 17.52905 2.810037  45.94463       13.29720 13.84966      151.0  51.69603       18.64381 39.98986       18.97059 18.17539 3.794209 15.79155 4.219394 2.383842       5.674444 0.01 
1 1 1 0   4  35 f 13.68187 3.935915  30.53925       15.85069 22.27115      -79.3  35.56182       18.74688 17.94564       29.68526 14.60015 4.303720 12.45291 5.175876 2.147240       6.731397 0.02 
1 1 1 0   5  0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   5  1  o 694.5082 7.187367  67486.82       1394.627 84.41881      -111.5 67150.75       1961.703 67830.24       1983.072 692.2375 10.14302 695.7183 10.20221 -3.480774      14.38631 0.63 
1 1 1 0   5  2  o 172.7538 1.992186  4169.544       96.15424 8.462988      -38.6  4222.391       194.8965 4152.542       110.5444 173.8130 4.013384 172.3978 2.295060 1.415207       4.623262 0.02 
1 1 1 0   5  4  o 511.5755 5.334376  36596.99       762.4373 79.59020      45.0   36842.21       1085.679 36358.37       1070.970 513.0195 7.574546 509.6471 7.521369 3.372467       10.67449 0.62 
1 1 1 0   5  5  o 490.5225 10.27069  33763.85       1407.568 144.6087      -94.8  33763.85       1407.568 0.000000       0.000000 490.5225 10.27069 ?        ?        ?              ?        0.84 
1 1 1 0   5  6  o 101.3757 1.410161  1435.805       39.94050 118.3742      -112.4 1430.098       56.33026 1441.575       56.63982 101.1686 1.992899 101.5737 1.995859 -0.4050980     2.820478 0.41 
1 1 1 0   5  7  o 131.4889 1.654954  2415.643       60.79753 57.17310      -117.0 2479.697       87.57821 2356.059       84.46752 133.2093 2.353156 129.8464 2.328354 3.362885       3.310374 0.30 
1 1 1 0   5  8  o 317.7652 3.396516  14114.55       301.5440 55.25319      161.1  13818.62       417.1212 14438.51       436.4290 314.3217 4.749819 321.2850 4.861970 -6.963257      6.797024 0.52 
1 1 1 0   5  9  o 56.53221 2.513943  447.4474       39.60723 161.6176      -103.7 0.000000       0.000000 447.4474       39.60723 ?        ?        56.53221 2.513943 ?              ?        0.22 
1 1 1 0   5  10 o 391.2563 4.768104  21399.41       521.2162 166.4812      161.3  20605.88       866.8640 21848.73       652.2959 383.6863 8.086561 395.2700 5.906633 -11.58368      10.01403 0.69 
1 1 1 0   5  11 f 273.7325 3.440746  10470.57       263.1418 96.90395      -36.3  10278.93       315.9486 10904.50       475.4317 271.1960 4.169868 279.2534 6.093668 -8.057434      7.383806 0.29 
1 1 1 0   5  12 o 487.5219 5.097007  33226.48       694.2570 165.0263      -101.3 32740.93       966.3014 33744.55       998.1274 483.7769 7.149187 491.1233 7.274189 -7.346405      10.19925 0.68 
1 1 1 0   5  13 o 239.3669 3.066031  8006.403       205.0461 40.15446      -146.4 7963.532       353.4544 8028.149       251.7352 238.6551 5.300928 239.6740 3.759346 -1.018890      6.498655 0.12 
1 1 1 0   5  14 o 103.1080 1.527403  1485.264       44.00041 121.3253      -175.9 1480.584       62.34120 1489.909       62.11138 102.9408 2.167588 103.2646 2.152825 -0.3237839     3.055011 0.17 
1 1 1 0   5  15 o 172.6602 2.370534  4165.704       114.3535 145.2775      -20.4  4211.402       141.9074 4081.072       193.1175 173.5918 2.925937 170.8510 4.045694 2.740768       4.992870 0.35 
1 1 1 0   5  16 o 61.27312 2.005378  525.1912       34.28401 100.3266      55.5   525.1912       34.28401 0.000000       0.000000 61.27312 2.005378 ?        ?        ?              ?        0.11 
1 1 1 0   5  17 o 187.1245 2.198130  4894.126       114.9198 60.02241      -57.6  4860.393       161.3688 4928.840       163.6986 186.4292 3.098094 187.7359 3.120950 -1.306641      4.397558 0.23 
1 1 1 0   5  18 o 85.16398 1.465560  1013.545       34.87148 112.2740      139.6  1005.533       48.92329 1021.820       49.71774 84.81225 2.064649 85.49587 2.081399 -0.6836243     2.931723 0.23 
1 1 1 0   5  19 o 219.7024 2.893819  6754.473       177.6302 109.5667      -78.0  6760.942       216.9330 6741.312       309.4373 219.7155 3.533898 219.1053 5.054857 0.6102142      6.167658 0.54 
1 1 1 0   5  20 o 96.68891 1.544867  1306.699       41.73291 58.98775      -13.7  1259.796       57.79024 1357.815       60.33015 94.91167 2.179335 98.53424 2.191475 -3.622566      3.090641 0.15 
1 1 1 0   5  21 o 115.6047 1.936957  1868.809       62.56137 9.136968      176.3  1822.064       108.1499 1892.318       76.69612 113.9812 3.399914 116.3014 2.360357 -2.320190      4.138925 0.03 
1 1 1 0   5  22 o 151.4738 1.937476  3208.871       81.99448 86.92336      144.3  3094.119       112.5117 3338.843       119.7410 148.6596 2.708906 154.4182 2.775452 -5.758560      3.878312 0.31 
1 1 1 0   5  23 o 91.99959 1.806249  1183.757       46.42741 59.92125      -106.7 1214.391       78.82148 1167.482       57.45123 93.03379 3.036513 91.33530 2.251385 1.698486       3.780099 0.14 
1 1 1 0   5  24 o 59.01582 1.602978  487.4539       26.40612 42.54521      -32.2  472.2927       37.47665 502.4023       37.21252 58.03021 2.316163 59.86278 2.228848 -1.832573      3.214401 0.06 
1 1 1 0   5  25 f 157.0830 2.300646  3457.051       100.9694 43.76627      26.6   3456.264       125.3984 3458.503       170.2634 156.9405 2.859869 156.6926 3.889216 0.2479401      4.827510 0.19 
1 1 1 0   5  26 o 41.10351 1.831413  237.0747       20.97896 8.213572      24.6   239.9464       30.28977 234.4271       29.08439 41.25331 2.641891 40.78496 2.565398 0.4683495      3.682507 0.01 
1 1 1 0   5  27 o 94.86949 1.660402  1261.098       44.00992 22.23033      44.8   1285.723       63.03772 1237.681       61.47070 95.64414 2.359018 93.84373 2.344510 1.800415       3.325913 0.08 
1 1 1 0   5  28 o 38.79169 2.279843  212.5488       24.60003 32.61093      -45.6  212.3672       27.35757 213.3157       56.22474 38.72337 2.542747 37.90945 5.466201 0.8139191      6.028675 0.05 
1 1 1 0   5  29 o 60.17522 1.579261  508.7030       26.52814 20.67764      -31.3  485.0591       37.17020 533.2489       37.87257 58.58162 2.275356 61.44688 2.209641 -2.865257      3.171712 0.05 
1 1 1 0   5  30 o 8.975254 3.346783  9.068086       11.24975 36.47645      -158.5 17.34416       17.17250 2.846113       14.88968 11.62673 4.166099 8.740724 3.651864 2.886003       5.540081 0.01 
1 1 1 0   5  31 o 28.49876 1.908730  115.5358       15.11019 9.349005      106.8  113.5586       21.83455 117.3530       20.93209 27.95366 2.834885 28.48551 2.660922 -0.5318527     3.888069 0.01 
1 1 1 0   5  32 o 33.46502 2.500749  162.1033       23.21241 27.14249      -114.6 0.000000       0.000000 162.1033       23.21241 ?        ?        33.46502 2.500749 ?              ?        0.05 
1 1 1 0   5  33 o 26.71874 2.186156  103.3400       16.17699 20.45641      117.4  86.52009       20.05428 134.6735       27.37149 24.03382 3.055556 29.87582 3.336069 -5.841999      4.523912 0.03 
1 1 1 0   5  34 o 11.29536 3.832371  19.23955       14.42056 12.48772      -26.3  33.21832       16.99023 -16.77498      27.27115 14.31119 4.061463 9.202883 4.297257 5.108305       5.912859 0.01 
1 1 1 0   5  35 o 16.72667 2.957798  43.01131       13.31703 2.212070      1.0    45.67418       19.38047 40.62936       18.32967 16.56554 4.186302 15.64157 4.132971 0.9239731      5.882735 0.00 
1 1 1 0   6  0  o 678.1512 9.930810  64348.23       1881.577 205.0449      150.4  66477.35       2754.660 62486.04       2576.199 688.6789 14.31662 667.7628 13.80850 20.91608       19.89070 0.74 
1 1 1 0   6  1  o 209.9174 2.700611  6157.201       158.3876 94.41540      -103.4 6044.264       269.7470 6216.625       195.6701 207.9340 4.643231 210.9149 3.320522 -2.980927      5.708368 0.32 
1 1 1 0   6  2  o 726.0627 6.722625  73758.27       1363.716 123.9121      79.5   73701.12       2154.381 73796.49       1761.555 724.9271 10.63695 725.8699 8.686136 -0.9427490     13.73294 0.83 
1 1 1 0   6  3  o 288.3368 2.770737  11617.34       223.2062 86.65192      -44.8  11409.25       346.4488 11765.01       291.8495 285.6826 4.340546 290.1346 3.600381 -4.451965      5.639422 0.46 
1 1 1 0   6  4  o 335.6795 4.121802  15752.48       386.5652 135.8880      -139.8 15754.96       473.7471 15747.55       668.6951 335.6440 5.051924 335.3813 7.136387 0.2626953      8.743567 0.74 
1 1 1 0   6  5  o 305.8153 3.274766  13072.03       279.8016 71.55865      110.7  12835.69       388.1295 13327.74       403.7299 302.9566 4.585487 308.7017 4.681027 -5.745087      6.552763 0.62 
1 1 1 0   6  6  o 78.63839 1.767202  864.0365       38.82681 83.34373      -175.8 864.0365       38.82681 0.000000       0.000000 78.63839 1.767202 ?        ?        ?              ?        0.26 
1 1 1 0   6  7  o 148.1551 2.534612  3067.463       104.9153 116.4536      39.7   3067.463       104.9153 0.000000       0.000000 148.1551 2.534612 ?        ?        ?              ?        0.54 
1 1 1 0   6  8  o 302.3227 3.245250  12774.43       274.1131 70.47931      -110.1 12484.25       378.5337 13094.37       397.4679 298.7974 4.534369 306.0040 4.649050 -7.206543      6.494164 0.53 
1 1 1 0   6  9  o 446.5413 4.682856  27876.47       584.2291 96.61015      53.2   27421.95       811.7740 28364.85       841.4758 442.7220 6.562862 450.2559 6.689157 -7.533936      9.371018 0.61 
1 1 1 0   6  10 o 535.2558 5.577138  40057.30       834.0337 151.6885      -87.4  39557.49       1163.715 40585.17       1195.949 531.6810 7.834022 538.5294 7.948630 -6.848450      11.16031 0.72 
1 1 1 0   6  11 o 706.9528 8.460405  69951.66       1671.062 220.3278      -114.1 71098.88       2944.682 69406.72       2029.504 711.3132 14.81722 703.8634 10.32026 7.449768       18.05707 0.84 
1 1 1 0   6  12 o 133.0572 1.975411  2473.475       73.43562 136.2926      163.4  2411.976       125.0870 2505.819       90.71371 131.3335 3.411880 133.9205 2.424461 -2.586960      4.185563 0.21 
1 1 1 0   6  13 o 331.8672 3.548364  15391.91       329.0056 78.90635      57.9   15266.25       461.3159 15521.98       469.3568 330.4413 4.996815 333.1950 5.041895 -2.753662      7.098512 0.31 
1 1 1 0   6  14 o 214.3852 2.427706  6422.085       145.4125 173.6120      -83.3  6528.541       208.6517 6321.554       202.7633 216.1279 3.455416 212.6754 3.412410 3.452469       4.856381 0.47 
1 1 1 0   6  15 o 124.2185 1.680735  2155.876       58.33056 120.8044      82.4   2131.033       81.53483 2181.921       83.48343 123.4909 2.363184 124.9562 2.391287 -1.465302      3.361977 0.23 
1 1 1 0   6  16 o 161.6068 2.261059  3649.959       102.0898 117.9034      -69.4  3610.270       124.4566 3731.593       178.4925 160.7084 2.771843 163.3338 3.911408 -2.625443      4.793979 0.34 
1 1 1 0   6  17 o 239.8842 2.675598  8045.820       179.3219 107.4545      66.2   7951.112       250.4323 8145.474       256.8900 238.3649 3.760428 241.2549 3.811186 -2.890045      5.354060 0.47 
1 1 1 0   6  18 o 194.5945 2.630761  5296.263       143.0285 118.7864      107.1  5336.239       175.5598 5217.355       246.6507 195.2687 3.217968 192.9023 4.576508 2.366394       5.594617 0.52 
1 1 1 0   6  19 o 166.1929 2.027018  3861.739       94.11977 85.88678      -20.8  3820.369       131.8271 3904.754       134.4218 165.2297 2.855655 167.0420 2.880269 -1.812332      4.055947 0.36 
1 1 1 0   6  20 o 106.1976 1.595905  1576.448       47.35138 15.98095      91.0   1536.592       65.91050 1618.960       68.07171 104.8145 2.250726 107.5862 2.264640 -2.771759      3.192861 0.05 
1 1 1 0   6  21 o 46.18895 1.572179  298.5750       20.25897 57.99333      -65.9  261.3121       28.19744 338.3330       29.12616 43.15416 2.347549 49.13687 2.126642 -5.982716      3.167585 0.07 
1 1 1 0   6  22 o 63.76701 2.125044  569.4739       37.80661 62.54928      -118.9 0.000000       0.000000 569.4739       37.80661 ?        ?        63.76701 2.125044 ?              ?        0.10 
1 1 1 0   6  23 o 104.0581 1.646680  1514.176       47.87357 45.85357      -66.9  1529.191       67.78631 1499.234       67.62089 104.5201 2.321301 103.4896 2.338692 1.030426       3.295136 0.12 
1 1 1 0   6  24 o 43.24129 1.874967  262.1165       22.59799 43.07635      47.2   263.4611       30.52472 260.4858       33.61509 43.29008 2.534877 43.01248 2.812665 0.2776031      3.786382 0.05 
1 1 1 0   6  25 o 78.98502 1.597618  872.8100       35.25562 31.14315      131.8  913.7800       50.83984 834.8560       48.93278 80.72636 2.256338 77.15651 2.272427 3.569847       3.202341 0.07 
1 1 1 0   6  26 o 69.98363 1.754825  686.3210       34.28454 38.61559      -52.1  671.6540       44.26367 708.3151       54.20398 69.15482 2.294117 70.93952 2.739993 -1.784698      3.573589 0.08 
1 1 1 0   6  27 o 55.37992 1.642729  430.1663       25.38919 30.46097      -99.4  413.6736       36.33194 445.9072       35.49419 54.18144 2.406089 56.28455 2.261740 -2.103104      3.302231 0.07 
1 1 1 0   6  28 o 26.13725 2.104679  96.70434       15.23954 46.02711      -104.7 86.43445       22.14501 105.9433       21.00416 24.45085 3.327987 27.23382 2.800349 -2.782972      4.349420 0.05 
1 1 1 0   6  29 o 29.90954 1.920049  126.4493       15.96000 25.24710      71.7   125.7638       23.26172 127.0591       21.93810 29.62243 2.845635 29.82284 2.660847 -0.2004089     3.895862 0.03 
1 1 1 0   6  30 o 19.82669 2.427774  56.65628       13.16807 29.33599      162.0  57.70205       19.55102 55.78800       17.81478 19.64272 3.698175 19.39505 3.412129 0.2476768      5.031812 0.03 
1 1 1 0   6  31 o 5.769451 2.674667  -8.274158      10.27034 28.62916      -4.8   -7.468915      15.90689 -8.849810      13.44935 7.649477 3.463441 6.777668 3.112771 0.8718085      4.656690 0.01 
1 1 1 0   6  32 o 17.90537 2.523498  47.07042       12.27432 7.730514      -135.6 33.51660       17.23196 61.02981       17.48788 14.62952 4.068621 20.15997 3.212545 -5.530448      5.184026 0.01 
1 1 1 0   6  33 o 24.35242 3.117579  89.19219       20.72560 14.46035      14.0   89.19219       20.72560 0.000000       0.000000 24.35242 3.117579 ?        ?        ?              ?        0.02 
1 1 1 0   6  34 o 15.69703 3.408530  38.68553       14.51921 2.205021      8.6    29.69600       18.23520 54.25515       23.99832 13.53541 4.294930 17.88343 4.730815 -4.348021      6.389604 0.00 
1 1 1 0   6  35 o 17.38166 3.451048  47.83454       16.16791 9.553287      172.0  29.04684       31.59226 54.50121       18.81907 13.76897 5.479234 18.37172 3.792141 -4.602743      6.663508 0.01 
1 1 1 0   7  0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   7  1  o 350.0336 4.281805  17128.51       418.7429 160.7265      -100.4 17840.60       755.4064 16812.63       503.1163 356.9565 7.574511 346.7310 5.193557 10.22546       9.184021 0.77 
1 1 1 0   7  2  o 131.5604 2.311412  2418.408       84.95975 174.1388      -93.1  0.000000       0.000000 2418.408       84.95975 ?        ?        131.5604 2.311412 ?              ?        0.49 
1 1 1 0   7  3  o 666.5698 6.919539  62208.69       1288.646 199.6632      142.5  60232.57       2485.938 62934.81       1506.917 653.7896 13.60948 670.1827 8.047952 -16.39313      15.81099 0.93 
1 1 1 0   7  4  o 207.0670 2.317993  5991.443       134.1016 56.90151      -93.0  6041.743       191.1190 5942.663       188.2110 207.9032 3.290273 206.1923 3.267095 1.710938       4.636788 0.41 
1 1 1 0   7  6  o 194.6272 3.118322  5294.728       169.5647 77.25098      -105.0 5294.728       169.5647 0.000000       0.000000 194.6272 3.118322 ?        ?        ?              ?        0.53 
1 1 1 0   7  7  o 449.3665 6.664793  28273.82       836.7547 53.12321      135.9  28273.82       836.7547 0.000000       0.000000 449.3665 6.664793 ?        ?        ?              ?        0.61 
1 1 1 0   7  8  o 82.69724 1.302920  955.4149       30.10368 86.12381      66.7   972.0782       42.82159 939.1329       42.32877 83.41251 1.837472 81.98676 1.847911 1.425743       2.605970 0.15 
1 1 1 0   7  9  o 627.3906 6.510729  55057.76       1141.244 72.28767      -162.2 54441.08       1594.095 55706.16       1634.592 623.4742 9.151344 630.6544 9.276991 -7.180237      13.03110 0.56 
1 1 1 0   7  10 o 454.6425 4.763247  28892.66       605.0397 31.45285      37.7   28950.11       857.3769 28835.66       853.9443 454.9539 6.745179 454.0549 6.731477 0.8990784      9.529440 0.17 
1 1 1 0   7  11 o 537.4691 6.471476  40401.66       971.7793 122.4072      -121.7 40161.41       1672.566 40524.10       1193.985 535.2432 11.18462 538.1227 7.941577 -2.879517      13.71731 0.61 
1 1 1 0   7  12 o 196.1439 4.476694  5377.771       245.3257 111.5708      71.6   5377.771       245.3257 0.000000       0.000000 196.1439 4.476694 ?        ?        ?              ?        0.27 
1 1 1 0   7  13 o 100.6054 2.122469  1414.147       59.65865 107.5931      -19.9  0.000000       0.000000 1414.147       59.65865 ?        ?        100.6054 2.122469 ?              ?        0.15 
1 1 1 0   7  14 o 131.4602 2.427853  2414.837       89.17183 125.4495      164.0  2414.837       89.17183 0.000000       0.000000 131.4602 2.427853 ?        ?        ?              ?        0.23 
1 1 1 0   7  15 o 358.5208 4.414638  17979.29       442.2016 138.0807      -10.7  17145.47       728.7576 18465.21       556.3239 349.6889 7.459168 363.2058 5.482316 -13.51694      9.257158 0.64 
1 1 1 0   7  16 o 267.0847 2.931198  9973.334       218.7283 43.77461      -147.9 9790.876       303.6419 10170.13       315.3470 264.5242 4.108521 269.5903 4.186718 -5.066101      5.865880 0.23 
1 1 1 0   7  17 o 141.7256 2.556427  2808.516       101.2261 93.29337      -24.6  2808.516       101.2261 0.000000       0.000000 141.7256 2.556427 ?        ?        ?              ?        0.28 
1 1 1 0   7  18 o 46.12194 1.484771  297.5968       19.10784 34.75295      -60.2  285.7264       26.89574 309.6938       27.15120 45.15545 2.137950 47.01945 2.071898 -1.864006      2.977179 0.04 
1 1 1 0   7  19 o 120.2607 2.362067  2022.847       79.36459 73.21928      177.3  2022.847       79.36459 0.000000       0.000000 120.2607 2.362067 ?        ?        ?              ?        0.24 
1 1 1 0   7  20 o 239.0769 2.686004  7999.275       179.4135 23.59629      111.2  7887.051       250.0842 8118.288       257.5380 237.1829 3.773914 240.6216 3.830857 -3.438614      5.377536 0.16 
1 1 1 0   7  21 o 79.29232 1.711586  879.0377       37.91758 62.99317      -140.5 828.0546       62.61402 908.5614       47.64789 76.84178 2.921832 80.56718 2.118613 -3.725395      3.609103 0.13 
1 1 1 0   7  22 o 14.31038 3.369328  29.86980       13.24660 34.63753      132.4  30.33336       19.16360 29.44565       18.33115 14.60961 4.362594 14.37779 4.260280 0.2318220      6.097722 0.01 
1 1 1 0   7  23 o 71.25236 1.821079  710.6183       36.22287 29.20728      14.5   676.4229       65.76768 725.5082       43.39851 69.34274 3.405107 71.96674 2.160849 -2.624001      4.032868 0.05 
1 1 1 0   7  24 o 52.44207 1.638196  385.0555       23.97306 68.08609      166.5  382.0226       34.36427 387.9307       33.45988 52.17102 2.363723 52.58195 2.283038 -0.4109306     3.286252 0.09 
1 1 1 0   7  25 o 84.55591 1.619019  1000.415       38.24782 65.47050      -110.6 1001.444       53.80968 999.3640       54.37594 84.50080 2.281320 84.40903 2.307889 0.9177399E-01  3.245115 0.16 
1 1 1 0   7  26 f 38.93874 1.846678  212.9195       20.03294 42.16392      -40.5  221.2480       29.29189 205.6009       27.45859 39.58526 2.664032 38.16473 2.590519 1.420528       3.715893 0.05 
1 1 1 0   7  27 f 10.35089 3.600904  13.67935       12.75480 17.30986      176.8  8.262703       17.98977 19.15449       18.08663 10.38739 4.134317 12.24096 4.286019 -1.853575      5.955043 0.01 
1 1 1 0   7  28 o 28.98979 2.002685  118.7383       16.12097 35.64206      -134.9 114.9087       24.23350 121.7783       21.59152 28.28917 3.117733 29.23385 2.673093 -0.9446850     4.106785 0.05 
1 1 1 0   7  29 o 23.76673 2.166109  80.39144       14.22546 26.45468      145.0  96.86472       21.48108 67.52405       18.98504 25.89846 3.025681 21.50092 3.262740 4.397547       4.449744 0.03 
1 1 1 0   7  30 o 31.73152 1.836047  142.6277       16.20790 22.08834      30.4   167.8482       23.88703 121.1094       22.06421 34.23296 2.515064 28.97332 2.758973 5.259640       3.733293 0.04 
1 1 1 0   7  31 o 33.99533 1.772474  163.9919       16.77673 25.47620      12.8   167.6772       24.46903 160.7227       23.04656 34.08042 2.589186 33.40413 2.487273 0.6762848      3.590321 0.05 
1 1 1 0   7  32 o 22.24345 2.259615  71.70590       13.84791 22.90626      -177.0 67.81274       19.13947 75.98292       20.06082 21.18483 3.344507 22.47201 3.292858 -1.287186      4.693468 0.03 
1 1 1 0   7  33 o 16.14064 2.900679  39.42097       12.59991 16.14125      9.0    25.16496       17.89563 53.43527       17.74328 12.75894 4.269071 18.54047 3.554639 -5.781528      5.555216 0.01 
1 1 1 0   7  34 o 15.37403 3.131212  36.63551       12.99225 5.565067      87.4   57.88774       18.79817 17.19956       17.97696 19.13089 3.650118 11.19385 4.218882 7.937046       5.578738 0.01 
1 1 1 0   7  35 o 8.748444 3.790814  1.998902       17.09716 14.76930      -177.1 0.000000       0.000000 1.998902       17.09716 ?        ?        8.748444 3.790814 ?              ?        0.01 
1 1 1 0   8  0  o 289.4286 4.398042  11707.90       355.6408 102.1387      135.5  12226.03       524.6243 11267.35       483.7612 295.6839 6.350529 283.8659 6.099678 11.81799       8.805412 0.46 
1 1 1 0   8  1  o 145.9611 1.757586  2976.634       71.67448 53.01859      -141.5 2988.510       101.5657 2964.851       101.1616 146.2401 2.485819 145.6601 2.485789 0.5800171      3.515458 0.27 
1 1 1 0   8  2  o 358.7433 4.383783  17997.76       439.3835 111.2835      151.3  17113.00       720.9929 18520.47       554.1812 349.4673 7.384372 363.8080 5.452161 -14.34070      9.179052 0.82 
1 1 1 0   8  3  o 125.4620 1.824805  2199.340       63.96461 64.22084      42.1   0.000000       0.000000 2199.340       63.96461 ?        ?        125.4620 1.824805 ?              ?        0.32 
1 1 1 0   8  4  o 212.2901 2.115752  6297.437       125.4889 44.18236      -159.3 6334.782       199.6727 6273.057       161.3317 212.8728 3.357281 211.8590 2.725600 1.013809       4.324377 0.38 
1 1 1 0   8  5  o 347.5638 4.262846  16893.90       413.9473 140.8025      -1.8   17040.72       511.2880 16614.56       705.2409 348.9720 5.244018 344.3064 7.331311 4.665588       9.013759 0.87 
1 1 1 0   8  6  f 232.4912 2.566993  7553.456       166.7409 93.57996      47.9   7238.574       225.9220 7930.185       247.1149 227.5572 3.553506 238.1729 3.713607 -10.61569      5.139872 0.58 
1 1 1 0   8  7  o 33.60495 1.244407  157.9830       11.66342 14.04758      -41.6  166.9701       14.60470 142.1596       19.37919 34.53738 1.517237 31.82186 2.193125 2.715517       2.666797 0.01 
1 1 1 0   8  8  f 130.1169 1.649234  2365.305       59.95520 120.3883      -152.2 2401.538       85.56677 2330.360       84.03296 131.1039 2.336032 129.1465 2.328929 1.957382       3.298630 0.25 
1 1 1 0   8  9  o 35.67928 1.757798  178.2802       17.46855 92.48716      148.6  0.000000       0.000000 178.2802       17.46855 ?        ?        35.67928 1.757798 ?              ?        0.04 
1 1 1 0   8  10 o 237.2230 3.034762  7863.310       201.1371 249.7776      -112.9 8038.012       356.0069 7781.397       243.7719 239.7806 5.314147 235.9697 3.697572 3.810959       6.473963 0.56 
1 1 1 0   8  11 o 215.2722 2.419521  6474.899       145.5218 147.2559      91.7   6423.340       204.1250 6528.186       207.5147 214.3948 3.407777 216.1368 3.436443 -1.742035      4.839637 0.36 
1 1 1 0   8  12 o 290.7202 3.144332  11810.73       255.3962 29.80208      -108.3 11688.37       357.2858 11938.58       365.2143 289.1630 4.422442 292.2394 4.472992 -3.076447      6.290123 0.11 
1 1 1 0   8  13 o 329.2631 4.072999  15155.15       374.6866 133.9171      32.4   15119.50       457.1356 15228.11       654.0416 328.8210 4.975935 329.8282 7.097523 -1.007141      8.668032 0.54 
1 1 1 0   8  14 o 222.9000 2.890921  6943.823       180.0351 58.92398      -165.9 6949.471       310.7851 6940.971       220.8693 222.8903 4.990663 222.8286 3.547755 0.6170654E-01  6.123176 0.20 
1 1 1 0   8  15 o 137.2329 1.768696  2631.511       67.81448 21.53976      121.6  2542.281       93.20293 2731.891       98.85474 134.8702 2.473447 139.8077 2.530787 -4.937469      3.538760 0.05 
1 1 1 0   8  16 o 258.7668 3.301829  9365.585       238.7118 58.45316      93.7   9177.921       285.5891 9800.683       434.8548 256.0881 3.991549 264.3534 5.887739 -8.265350      7.113222 0.31 
1 1 1 0   8  17 o 44.34043 1.478263  275.0530       18.28752 84.14891      176.9  243.7047       25.41718 308.6986       26.33199 41.69426 2.189602 46.95013 2.012076 -5.255875      2.973685 0.10 
1 1 1 0   8  18 o 100.1893 1.737278  1403.119       48.62970 62.21227      9.0    1415.391       60.78564 1381.301       81.05301 100.6092 2.162482 99.30763 2.924483 1.301575       3.637159 0.17 
1 1 1 0   8  19 o 73.41957 1.435517  753.3796       29.44633 5.965916      -81.0  721.2148       40.85403 788.1563       42.48036 71.78873 2.038956 75.04971 2.027807 -3.260971      2.875646 0.01 
1 1 1 0   8  20 o 130.6715 2.026443  2387.900       73.98200 39.85625      -88.0  2352.775       125.5485 2406.584       91.56913 129.5243 3.472494 131.1445 2.499125 -1.620255      4.278299 0.15 
1 1 1 0   8  21 o 155.3709 1.958820  3376.168       85.03056 39.23767      55.7   3236.329       115.9573 3538.826       125.0607 152.0362 2.729860 158.9714 2.815731 -6.935242      3.921795 0.16 
1 1 1 0   8  22 o 72.54873 1.506040  735.8472       30.52651 86.83482      173.3  758.8543       43.69288 713.9073       42.66739 73.61439 2.126633 71.39792 2.141365 2.216469       3.017949 0.16 
1 1 1 0   8  23 o 87.42705 1.579220  1068.899       38.57441 6.963004      34.1   1026.488       53.25062 1115.725       55.95467 85.60100 2.228458 89.24477 2.245887 -3.643768      3.163864 0.02 
1 1 1 0   8  24 o 48.35362 2.023307  327.8736       27.27350 71.08433      -129.9 220.3817       52.04258 368.5728       32.02315 39.19420 4.856355 51.25064 2.241846 -12.05644      5.348837 0.09 
1 1 1 0   8  25 o 23.47411 2.559206  78.22561       16.51288 36.44495      102.5  64.18365       24.56705 89.79798       22.30234 20.92360 4.344748 25.05642 3.263273 -4.132824      5.433763 0.03 
1 1 1 0   8  26 o 52.65587 1.626613  388.6915       23.90125 54.67027      -152.2 370.4848       33.83222 406.8321       33.77081 51.30481 2.366645 53.78619 2.252278 -2.481380      3.267073 0.10 
1 1 1 0   8  27 o 38.48684 1.770169  208.2391       18.98336 30.40395      153.9  234.9801       28.07396 185.7119       25.76719 40.76990 2.476315 36.21095 2.563497 4.558956       3.564219 0.05 
1 1 1 0   8  28 o 36.11483 1.978219  184.0308       19.88424 49.16965      71.7   162.2307       29.22865 202.8123       27.12965 33.63900 3.146470 37.78952 2.585150 -4.150520      4.072257 0.08 
1 1 1 0   8  29 o 30.07904 1.899281  128.0210       15.87965 31.52611      11.0   136.3754       23.58181 121.0897       21.47956 30.83458 2.766717 29.06688 2.674919 1.767706       3.848365 0.05 
1 1 1 0   8  30 o 10.96471 3.920396  15.61573       15.19802 37.89878      -61.9  13.64811       16.35260 28.09198       41.17739 10.77254 4.031418 15.75083 6.259507 -4.978295      7.445385 0.02 
1 1 1 0   8  31 o 32.54524 1.804038  150.5593       16.33960 7.383924      -73.7  130.4906       22.55721 172.7139       23.70052 29.95798 2.724803 34.61267 2.466995 -4.654692      3.675679 0.01 
1 1 1 0   8  32 o 32.01932 1.988259  147.0192       17.69897 9.843764      122.2  144.4512       27.17607 148.9106       23.32353 31.13226 3.168496 31.91625 2.639172 -0.7839947     4.123663 0.02 
1 1 1 0   8  33 o 8.522331 3.394337  6.899912       12.13446 7.648079      -43.7  2.368058       17.61947 10.98870       16.73602 9.034002 3.880885 10.08733 3.996428 -1.053323      5.570701 0.00 
1 1 1 0   8  34 o 16.14245 4.000611  42.60759       17.95094 28.43308      136.9  0.000000       0.000000 42.60759       17.95094 ?        ?        16.14245 4.000611 ?              ?        0.03 
1 1 1 0   8  35 o 13.55987 3.923400  30.27001       15.70767 15.94331      -86.0  14.30189       30.78620 35.88983       18.26377 12.07503 5.157310 14.60598 4.231947 -2.530951      6.671373 0.01 
1 1 1 0   9  0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   9  1  o 89.92694 1.316318  1129.818       33.07207 27.72668      49.3   1236.214       49.02169 1040.941       44.80426 94.06070 1.865388 86.31273 1.857948 7.747971       2.632802 0.11 
1 1 1 0   9  2  o 375.2700 3.549308  19688.81       372.1331 111.2848      74.4   20691.15       618.8976 19121.21       465.7279 384.4498 5.761935 369.7295 4.508555 14.72034       7.316212 0.85 
1 1 1 0   9  3  o 94.24623 2.752722  1242.464       72.40549 64.15333      130.3  0.000000       0.000000 1242.464       72.40549 ?        ?        94.24623 2.752722 ?              ?        0.25 
1 1 1 0   9  4  o 212.9751 2.746776  6339.147       163.4417 29.73483      10.8   6420.479       287.1369 6300.166       198.7881 214.2397 4.797094 212.2963 3.351483 1.943451       5.851884 0.23 
1 1 1 0   9  5  o 328.5181 3.496626  15085.99       320.9367 122.4154      79.5   15253.82       459.4014 14926.00       448.5395 330.2333 4.979212 326.6709 4.914501 3.562408       6.996061 0.77 
1 1 1 0   9  6  o 100.9144 1.407242  1422.731       39.67644 30.73594      -123.6 1478.977       57.20575 1370.594       55.07672 102.8855 1.990098 99.04398 1.990349 3.841560       2.814601 0.08 
1 1 1 0   9  7  o 161.2161 1.907441  3631.207       85.91531 292.2545      137.8  3592.259       120.0939 3672.037       122.9621 160.3396 2.680829 162.1098 2.714884 -1.770172      3.815421 0.62 
1 1 1 0   9  8  o 508.6711 7.508821  36204.30       1067.136 213.1264      -32.2  35940.93       1498.021 36475.65       1520.546 506.4117 10.58774 510.1524 10.66814 -3.740723      15.03029 0.80 
1 1 1 0   9  9  o 143.5309 1.769298  2878.124       70.95080 50.26744      -165.3 2843.499       98.84698 2914.921       101.9019 142.6590 2.480011 144.4390 2.525148 -1.780060      3.539325 0.08 
1 1 1 0   9  10 f 202.5237 2.305546  5730.609       130.4549 80.85856      -108.1 5984.422       191.3129 5510.025       178.3506 206.9429 3.308896 198.5730 3.214724 8.369904       4.613377 0.20 
1 1 1 0   9  11 f 161.6891 1.941937  3652.546       87.72567 39.59695      -17.7  3661.201       124.0529 3643.889       124.0728 161.8706 2.743013 161.4874 2.749965 0.3832703      3.884125 0.08 
1 1 1 0   9  12 o 259.0434 2.841528  9376.881       205.6531 39.00763      121.9  9305.219       288.2342 9451.191       293.5125 258.0130 3.998462 260.0273 4.040144 -2.014252      5.684229 0.14 
1 1 1 0   9  13 o 309.3943 3.331539  13379.27       287.9837 107.2667      4.2    12918.33       392.5123 13916.71       423.8292 303.9445 4.622195 315.4578 4.808823 -11.51334      6.670042 0.44 
1 1 1 0   9  14 o 216.8217 2.836052  6570.795       171.8018 165.4622      -178.4 6416.175       204.8017 6938.013       315.6187 214.2294 3.421714 222.6674 5.073356 -8.437988      6.119401 0.53 
1 1 1 0   9  15 o 279.0031 3.514072  10886.95       273.9243 94.73312      -156.4 10952.24       475.4986 10854.51       335.1188 279.5122 6.088881 278.5057 4.306792 1.006561       7.458079 0.48 
1 1 1 0   9  16 o 114.5725 1.607822  1834.396       51.46701 45.66317      -47.1  1834.137       72.44160 1834.660       73.13403 114.5448 2.263612 114.5603 2.284938 -0.1557159E-01 3.216346 0.11 
1 1 1 0   9  17 o 278.9939 3.051275  10892.31       237.8411 67.96096      -102.3 10470.03       322.9083 11393.09       351.6419 273.3154 4.228676 285.0665 4.415131 -11.75113      6.113516 0.46 
1 1 1 0   9  18 o 156.5542 1.941080  3426.648       84.90221 90.44875      112.0  3299.767       116.2176 3571.866       124.3325 153.5684 2.708690 159.7672 2.785390 -6.198853      3.885280 0.37 
1 1 1 0   9  19 o 101.4120 1.556366  1437.552       44.09727 14.36637      -62.4  1408.913       61.40107 1468.058       63.37153 100.3669 2.189650 102.4505 2.213958 -2.083603      3.113869 0.04 
1 1 1 0   9  20 o 62.88807 1.992063  553.6524       34.95699 10.71470      -20.5  503.4022       52.90716 592.5861       46.57023 59.86136 3.174774 65.01970 2.568668 -5.158337      4.083778 0.02 
1 1 1 0   9  21 o 64.76083 1.477544  586.2878       26.73398 34.06483      160.7  582.6991       37.76345 589.8934       37.85182 64.50532 2.098184 64.90334 2.090141 -0.3980179     2.961598 0.06 
1 1 1 0   9  22 o 68.83319 1.510582  662.4484       29.05046 90.89165      88.5   670.5804       41.27874 654.4683       40.89111 69.19158 2.137882 68.35397 2.143836 0.8376083      3.027635 0.17 
1 1 1 0   9  23 o 48.69281 1.650753  332.0141       22.42484 75.33434      -162.3 329.3468       31.69946 334.6861       31.72759 48.43671 2.349436 48.83036 2.332350 -0.3936577     3.310545 0.10 
1 1 1 0   9  24 o 67.78530 1.587780  642.7974       30.07023 55.55864      32.0   649.0564       43.37348 637.0048       41.72583 68.02434 2.285421 67.39704 2.218941 0.6272964      3.185411 0.11 
1 1 1 0   9  25 o 104.9714 1.968381  1543.832       57.72859 61.81203      84.0   1457.498       101.0891 1585.611       70.32319 101.5932 3.567001 106.3126 2.367572 -4.719337      4.281226 0.20 
1 1 1 0   9  26 o 65.88416 1.576519  608.0374       29.01958 40.34040      -133.5 584.5938       40.88799 631.8327       41.19347 64.46724 2.273664 67.03841 2.202337 -2.571167      3.165412 0.10 
1 1 1 0   9  27 o 24.13119 2.275815  82.68204       15.16236 29.22165      -4.6   75.28117       23.94316 87.63706       19.59126 22.65299 3.925226 24.73223 2.889623 -2.079245      4.874148 0.03 
1 1 1 0   9  28 o 28.63038 1.932505  115.8646       15.36762 22.05508      61.9   99.73891       22.93245 129.0089       20.70417 26.27741 3.188791 30.10790 2.483374 -3.830482      4.041724 0.03 
1 1 1 0   9  29 o 41.80883 1.744679  246.6240       20.33475 9.860972      90.6   247.5519       28.01022 245.5900       29.56838 41.70000 2.414521 41.48462 2.563637 0.2153740      3.521667 0.02 
1 1 1 0   9  30 o 42.75216 2.447246  261.9154       29.10907 24.71039      -173.9 261.9154       29.10907 0.000000       0.000000 42.75216 2.447246 ?        ?        ?              ?        0.06 
1 1 1 0   9  31 o 38.73515 2.453506  216.4430       26.41592 23.45673      -88.2  216.4430       26.41592 0.000000       0.000000 38.73515 2.453506 ?        ?        ?              ?        0.05 
1 1 1 0   9  32 o 25.42725 2.112576  93.40239       14.87256 26.64168      87.3   58.47755       20.66445 130.9347       21.42196 19.25752 3.972625 29.90069 2.589800 -10.64318      4.742238 0.04 
1 1 1 0   9  33 o 35.35452 3.297050  190.0362       32.19179 7.637511      -72.4  190.0362       32.19179 0.000000       0.000000 35.35452 3.297050 ?        ?        ?              ?        0.02 
1 1 1 0   9  34 o 5.401928 2.647478  -24.22802      13.54220 10.73362      -11.7  -17.56178      27.92214 -26.27836      15.48538 9.166881 4.302249 5.834297 2.853418 3.332584       5.162494 0.00 
1 1 1 0   10 0  o 267.1852 4.100563  9977.561       306.1024 62.14486      -148.2 10728.81       463.7868 9397.732       407.4522 276.9821 5.993158 259.2479 5.625362 17.73419       8.219650 0.30 
1 1 1 0   10 1  o 263.9825 2.875558  9739.646       212.0841 162.8737      47.7   10524.68       322.8492 9143.706       281.2916 274.3385 4.212133 255.7244 3.937076 18.61414       5.765642 0.83 
1 1 1 0   10 2  o 364.5200 4.451779  18582.72       453.3835 121.8167      -93.9  18721.81       559.2811 18316.13       774.3192 365.7771 5.472715 361.4987 7.666594 4.278351       9.419516 0.82 
1 1 1 0   10 3  o 128.8000 2.295316  2318.107       82.59794 105.6205      47.2   0.000000       0.000000 2318.107       82.59794 ?        ?        128.8000 2.295316 ?              ?        0.41 
1 1 1 0   10 4  o 184.7401 2.439594  4768.938       125.9185 119.6893      156.2  4463.016       207.2598 4947.916       158.5296 178.6702 4.151950 188.1612 3.015571 -9.491058      5.131506 0.52 
1 1 1 0   10 5  o 574.0978 6.901599  46127.36       1106.997 135.2509      106.9  0.000000       0.000000 46127.36       1106.997 ?        ?        574.0978 6.901599 ?              ?        0.82 
1 1 1 0   10 6  o 359.4027 3.412815  18051.38       342.6927 181.2343      -12.9  18304.23       549.7505 17890.68       438.2627 361.8042 5.438526 357.7547 4.384684 4.049469       6.985916 0.72 
1 1 1 0   10 7  o 351.6349 4.313412  17282.25       423.7637 91.30842      -64.5  16830.36       714.1249 17527.86       526.4761 346.8268 7.369714 354.0746 5.321979 -7.247742      9.090442 0.39 
1 1 1 0   10 8  o 178.7775 2.938147  4465.932       146.7565 148.2761      18.6   0.000000       0.000000 4465.932       146.7565 ?        ?        178.7775 2.938147 ?              ?        0.31 
1 1 1 0   10 9  o 213.7573 3.401196  6385.151       203.1250 39.88709      -32.0  0.000000       0.000000 6385.151       203.1250 ?        ?        213.7573 3.401196 ?              ?        0.11 
1 1 1 0   10 10 o 292.0404 3.629812  11919.31       296.1679 280.0630      156.1  11836.76       360.5949 12090.44       519.1816 290.9969 4.435273 294.0025 6.320587 -3.005615      7.721494 0.72 
1 1 1 0   10 11 o 250.9417 3.896133  8801.706       273.1602 133.9572      -58.5  8801.706       273.1602 0.000000       0.000000 250.9417 3.896133 ?        ?        ?              ?        0.42 
1 1 1 0   10 12 o 277.0797 3.021141  10729.11       233.8765 148.7456      162.9  10506.38       323.4121 10973.27       338.6140 274.1365 4.222587 280.1560 4.326076 -6.019531      6.045260 0.53 
1 1 1 0   10 13 o 277.3187 3.492392  10750.95       270.5907 95.67548      108.8  10738.48       329.9604 10776.55       472.8434 277.1098 4.261859 277.4471 6.099950 -0.3373108     7.441292 0.40 
1 1 1 0   10 14 o 212.0377 2.409936  6283.685       142.7675 99.40357      -165.9 6064.442       194.7290 6538.503       209.9350 208.2597 3.346684 216.2387 3.474886 -7.978989      4.824430 0.38 
1 1 1 0   10 15 o 169.2387 2.029000  4003.008       95.93842 79.11771      -3.3   3902.504       132.3649 4114.242       139.2517 167.0629 2.835842 171.5312 2.905672 -4.468323      4.060163 0.29 
1 1 1 0   10 16 o 78.66721 1.623107  864.8740       35.67399 43.92804      -38.9  724.5478       56.88466 955.8381       45.79955 71.91598 2.836689 82.69212 1.982377 -10.77615      3.460726 0.09 
1 1 1 0   10 17 o 161.0278 2.280021  3626.210       102.5771 104.4935      -11.4  3506.246       172.4062 3691.947       127.6240 158.1769 3.901206 162.4350 2.812171 -4.258148      4.809128 0.44 
1 1 1 0   10 18 o 142.4274 1.828363  2836.009       72.75568 31.71040      24.3   2709.383       98.92827 2985.177       107.3740 139.1605 2.544447 146.0640 2.631147 -6.903458      3.660212 0.13 
1 1 1 0   10 19 o 132.0397 1.756993  2437.512       64.81647 24.62527      -157.6 2275.970       86.74519 2641.711       97.52805 127.5412 2.434357 137.3976 2.540618 -9.856468      3.518641 0.10 
1 1 1 0   10 20 o 160.3396 1.990063  3595.656       89.14943 42.83415      129.9  3466.012       121.7696 3745.412       130.8749 157.3350 2.770146 163.5406 2.864310 -6.205612      3.984718 0.19 
1 1 1 0   10 21 o 80.95852 1.659520  916.4750       37.53669 43.14157      49.2   925.8511       47.57116 901.0059       61.10369 81.32166 2.095505 80.16077 2.732310 1.160889       3.443350 0.09 
1 1 1 0   10 22 o 9.304933 3.917665  1.310206       17.34038 37.57489      117.1  22.03985       18.91334 -107.9947      43.43021 12.97817 4.389059 8.946382 4.448833 4.031787       6.249476 0.01 
1 1 1 0   10 23 o 123.5708 1.758390  2136.375       60.70743 55.75277      -42.4  2038.596       82.94021 2249.208       89.09655 120.6214 2.461105 126.6903 2.517135 -6.068977      3.520370 0.18 
1 1 1 0   10 24 o 70.29848 1.568976  691.4252       30.81578 60.57418      62.2   662.5834       43.16194 721.4125       44.01063 68.72395 2.250963 71.71988 2.198977 -2.995934      3.146797 0.13 
1 1 1 0   10 25 o 50.18964 1.643360  353.0886       23.01291 36.75684      74.5   354.0269       33.34558 352.2353       31.79976 50.16245 2.386139 50.05054 2.280061 0.1119118      3.300354 0.06 
1 1 1 0   10 26 o 24.54548 2.951190  86.24901       19.83306 8.621636      -76.9  0.000000       0.000000 86.24901       19.83306 ?        ?        24.54548 2.951190 ?              ?        0.01 
1 1 1 0   10 27 o 62.10676 1.569419  541.3531       27.21075 43.46933      60.8   545.3011       39.31863 537.7242       37.69624 62.17659 2.267192 61.76298 2.187992 0.4136162      3.150788 0.12 
1 1 1 0   10 28 o 24.78295 2.038860  87.14404       13.99255 37.68312      -110.7 68.49118       20.85238 102.4227       18.87234 21.57912 3.584385 26.77169 2.554044 -5.192570      4.401245 0.04 
1 1 1 0   10 29 f 47.48593 2.350100  320.9760       31.08212 14.29103      -68.0  320.9760       31.08212 0.000000       0.000000 47.48593 2.350100 ?        ?        ?              ?        0.04 
1 1 1 0   10 30 f 15.17162 3.111408  34.53165       12.74565 37.45139      161.5  25.36661       17.13907 45.87148       19.06441 13.04794 4.166545 17.24147 4.030319 -4.193529      5.796858 0.03 
1 1 1 0   10 31 o 7.888063 3.224203  4.129664       11.26624 28.90920      -58.4  9.243382       15.58605 -1.465963      16.30392 9.740117 3.857378 8.373389 3.663868 1.366728       5.320084 0.01 
1 1 1 0   10 32 o 26.98289 3.016659  108.9177       22.35312 15.34155      7.2    108.9177       22.35312 0.000000       0.000000 26.98289 3.016659 ?        ?        ?              ?        0.03 
1 1 1 0   10 33 o 22.27213 2.717014  74.22891       16.55739 15.44117      -118.6 94.56934       33.86208 67.83773       18.98123 23.20384 5.334918 20.92444 3.360579 2.279404       6.305144 0.02 
1 1 1 0   10 34 f 19.91450 3.094090  61.24871       16.65665 20.32439      16.0   39.87495       33.00665 68.55174       19.29357 15.04142 5.705883 20.87491 3.426897 -5.833490      6.655879 0.03 
1 1 1 0   11 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   11 1  o 111.5283 2.095734  1737.948       65.30286 57.54094      -101.8 1678.644       89.32787 1806.022       95.70605 109.5600 2.920867 113.6397 3.017053 -4.079689      4.199295 0.17 
1 1 1 0   11 2  o 523.4959 4.880873  38321.81       713.8741 39.46176      -48.7  39031.08       1149.919 37877.05       910.5931 527.9050 7.796519 520.2794 6.264364 7.625671       10.00140 0.46 
1 1 1 0   11 3  o 235.5385 2.990707  7752.737       196.8097 31.00011      -150.5 0.000000       0.000000 7752.737       196.8097 ?        ?        235.5385 2.990707 ?              ?        0.15 
1 1 1 0   11 4  o 417.8696 4.392956  24409.20       512.8714 80.14584      -176.0 25322.89       1065.981 24133.99       585.0347 425.1669 8.973856 415.4632 5.040090 9.703735       10.29236 0.51 
1 1 1 0   11 5  o 58.96297 1.287019  485.6931       21.20191 65.46644      -16.7  764.2700       47.74237 417.2565       23.66332 73.92380 2.314431 54.62856 1.551978 19.29523       2.786616 0.06 
1 1 1 0   11 6  o 44.44374 1.600748  276.3104       19.84424 93.88259      -126.9 0.000000       0.000000 276.3104       19.84424 ?        ?        44.44374 1.600748 ?              ?        0.05 
1 1 1 0   11 7  o 297.1657 3.204893  12339.75       266.0866 77.40368      -24.8  12602.91       383.7510 12096.07       369.2731 300.2718 4.574295 294.1751 4.492943 6.096710       6.411764 0.27 
1 1 1 0   11 8  o 663.9370 6.892879  61667.44       1278.611 120.8542      -14.1  61923.21       1816.224 61416.13       1800.339 664.8315 9.777929 662.1126 9.732209 2.718872       13.79579 0.71 
1 1 1 0   11 9  o 233.5980 3.652607  7626.188       238.3872 72.26587      146.9  7626.188       238.3872 0.000000       0.000000 233.5980 3.652607 ?        ?        ?              ?        0.21 
1 1 1 0   11 10 o 217.9650 2.447178  6638.174       149.0264 86.23785      75.1   6183.941       196.1430 7258.470       229.2097 210.3559 3.337392 227.8926 3.599911 -17.53671      4.908925 0.25 
1 1 1 0   11 11 o 201.5527 2.634036  5676.565       148.3273 100.3668      115.9  5582.850       179.2616 5880.028       264.1338 199.8679 3.210210 205.0710 4.610084 -5.203156      5.617679 0.30 
1 1 1 0   11 12 o 182.2315 2.484593  4640.565       126.4997 199.5528      114.5  5056.932       164.4504 4037.148       197.9728 190.2138 3.094439 169.9203 4.170128 20.29350       5.192834 0.50 
1 1 1 0   11 13 o 256.6044 2.821893  9203.747       202.3091 85.91486      -113.1 8902.564       276.3522 9551.563       296.9763 252.3018 3.920412 261.3252 4.067520 -9.023331      5.649279 0.38 
1 1 1 0   11 14 o 230.1861 2.574801  7406.843       165.5898 37.14016      18.1   7135.633       225.4705 7724.416       243.9821 225.8617 3.573027 234.9827 3.716304 -9.121048      5.155331 0.18 
1 1 1 0   11 15 o 193.1566 2.594437  5216.942       140.0115 33.74282      59.8   5205.980       169.7457 5240.271       247.6415 192.9099 3.149441 193.3919 4.583258 -0.4819641     5.561046 0.15 
1 1 1 0   11 16 o 130.4440 1.986991  2378.797       72.41534 56.44247      -85.7  2390.969       125.7296 2372.755       88.58394 130.6327 3.447899 130.2535 2.434192 0.3792419      4.220580 0.21 
1 1 1 0   11 17 o 134.8419 2.027339  2542.337       76.37694 46.74150      74.1   2383.331       124.7942 2637.567       96.57700 130.4002 3.428326 137.3097 2.517455 -6.909485      4.253352 0.18 
1 1 1 0   11 18 o 94.78554 1.507075  1255.789       39.91055 39.05685      65.4   1232.751       55.44571 1280.562       57.49409 93.88573 2.113769 95.68713 2.150596 -1.801399      3.015474 0.11 
1 1 1 0   11 19 f 133.7597 1.771477  2501.628       66.20210 32.24800      -168.2 2371.097       89.43802 2659.816       98.45849 130.1690 2.459257 137.8568 2.556314 -7.687851      3.547208 0.13 
1 1 1 0   11 20 o 58.20134 1.445736  473.5225       23.50893 36.26466      -58.4  467.9413       32.90732 479.3399       33.59669 57.80206 2.040894 58.50138 2.058719 -0.6993179     2.898891 0.06 
1 1 1 0   11 21 o 64.83552 2.086472  588.7908       37.74596 37.25350      91.3   588.7908       37.74596 0.000000       0.000000 64.83552 2.086472 ?        ?        ?              ?        0.07 
1 1 1 0   11 22 o 68.37093 1.658691  653.8289       31.68457 80.84399      66.4   636.3683       40.44228 681.5790       50.98467 67.38921 2.150755 69.69293 2.623106 -2.303719      3.392113 0.15 
1 1 1 0   11 23 o 152.1457 1.959842  3240.400       83.30894 73.31872      -53.8  3084.163       112.9812 3426.572       123.3312 148.2892 2.727005 156.2815 2.824585 -7.992325      3.926173 0.31 
1 1 1 0   11 24 f 53.68041 1.611762  403.6448       24.14545 10.94031      -162.6 393.2500       34.53038 413.5903       33.77578 52.90334 2.341991 54.27096 2.232313 -1.367626      3.235451 0.02 
1 1 1 0   11 25 o 43.09549 1.824364  260.7628       21.91646 36.32176      77.3   215.4164       34.67529 290.9289       28.28191 38.94118 3.215772 45.46913 2.233118 -6.527946      3.915100 0.06 
1 1 1 0   11 26 o 58.17061 1.553141  474.6063       25.21950 16.04068      11.7   505.1960       37.40253 449.1047       34.15043 59.88941 2.239266 56.47681 2.168317 3.412601       3.117035 0.04 
1 1 1 0   11 27 o 48.87108 1.947473  336.4656       26.53773 36.53822      -167.1 342.9857       58.55646 334.7803       29.77053 48.54239 4.364140 48.69352 2.193923 -0.1511307     4.884570 0.09 
1 1 1 0   11 28 o 44.46112 1.618165  278.2899       20.06730 16.32176      -145.6 274.8518       29.34217 281.3111       27.50567 43.98391 2.396800 44.55278 2.216679 -0.5688705     3.264708 0.04 
1 1 1 0   11 29 o 13.10445 4.029809  25.52142       16.18576 16.01372      42.9   29.82575       17.65122 2.780552       40.57187 14.06205 4.183971 13.41642 5.826393 0.6456280      7.173038 0.01 
1 1 1 0   11 30 o 41.00042 2.371937  241.4043       27.05480 12.03837      74.9   241.4043       27.05480 0.000000       0.000000 41.00042 2.371937 ?        ?        ?              ?        0.03 
1 1 1 0   11 31 o 14.42653 3.250484  31.90733       12.78633 41.35121      -92.5  26.36085       17.04048 39.05378       19.34274 13.07426 4.152238 15.64031 4.295603 -2.566056      5.974386 0.04 
1 1 1 0   11 32 o 24.32536 2.608217  87.44923       17.44966 23.80930      95.1   108.8336       21.21766 42.75863       30.67305 27.02439 2.853180 15.89343 5.580276 11.13096       6.267385 0.04 
1 1 1 0   11 33 o 21.95084 5.651727  88.03809       34.86788 17.92257      151.9  88.03809       34.86788 0.000000       0.000000 21.95084 5.651727 ?        ?        ?              ?        0.03 
1 1 1 0   11 34 o 32.34066 3.487361  164.1213       31.01301 21.58944      -57.1  0.000000       0.000000 164.1213       31.01301 ?        ?        32.34066 3.487361 ?              ?        0.05 
1 1 1 0   12 0  o 711.5923 10.48060  70868.74       2083.666 273.9022      -165.6 79998.17       3335.502 65025.96       2668.389 755.1402 15.80967 681.1259 14.02203 74.01434       21.13204 0.83 
1 1 1 0   12 1  o 163.3204 2.224400  3726.780       101.4995 153.5734      52.4   3957.561       130.4390 3372.565       161.5993 168.2935 2.774148 155.3419 3.723405 12.95157       4.643235 0.39 
1 1 1 0   12 2  o 519.2399 5.410770  37698.91       784.9426 54.17326      50.4   37545.71       1104.817 37855.07       1115.412 517.9404 7.634833 520.0645 7.676573 -2.124084      10.82684 0.41 
1 1 1 0   12 3  o 224.7944 2.483673  7060.488       155.9879 78.56509      145.1  7210.062       225.2401 6922.634       216.2357 227.1405 3.549281 222.5687 3.477382 4.571762       4.968861 0.26 
1 1 1 0   12 4  o 91.71942 1.346553  1175.241       34.50608 107.4856      6.5    1278.939       73.54037 1145.965       39.07446 95.63253 2.755259 90.56907 1.544196 5.063461       3.158479 0.13 
1 1 1 0   12 5  o 404.3982 4.260319  22857.55       481.3513 184.6031      -21.9  23928.79       1009.764 22542.53       547.5703 413.4143 8.742254 401.5687 4.880555 11.84561       10.01233 0.68 
1 1 1 0   12 6  o 360.9539 3.824921  18208.46       385.7314 78.16622      -84.7  18224.46       772.5765 18203.15       445.1906 360.8761 7.662537 360.8752 4.415483 0.9155273E-03  8.843697 0.33 
1 1 1 0   12 7  o 370.4854 3.922433  19183.67       406.0107 53.80990      -147.3 18917.69       799.7487 19276.02       471.2561 367.6486 7.785919 371.3457 4.542216 -3.697144      9.014004 0.25 
1 1 1 0   12 8  o 460.1020 4.827728  29595.65       620.5942 53.46365      -143.7 29416.91       871.7288 29779.34       883.6992 458.5342 6.804541 461.3448 6.855956 -2.810608      9.659498 0.32 
1 1 1 0   12 9  o 372.6098 3.949459  19406.13       411.1523 304.9585      76.4   19043.34       569.6726 19800.58       594.0046 369.0089 5.525578 376.2643 5.650488 -7.255432      7.903165 0.82 
1 1 1 0   12 10 o 151.4633 2.587281  3205.669       109.4868 83.17963      74.3   3205.669       109.4868 0.000000       0.000000 151.4633 2.587281 ?        ?        ?              ?        0.19 
1 1 1 0   12 11 o 208.0606 2.726785  6049.627       158.5081 69.42939      -55.6  5922.142       189.0168 6351.729       290.9696 205.8386 3.286719 213.1010 4.887101 -7.262405      5.889505 0.23 
1 1 1 0   12 12 o 222.9900 2.869207  6950.267       178.7550 31.66424      63.0   6827.086       215.6631 7220.651       319.5177 220.9745 3.493194 227.1504 5.034666 -6.175858      6.127827 0.13 
1 1 1 0   12 13 o 103.3376 1.503118  1492.075       43.39724 72.40800      -91.1  1429.479       58.77726 1567.093       64.34604 101.1369 2.080123 105.8911 2.174961 -4.754280      3.009546 0.16 
1 1 1 0   12 14 o 89.02013 1.419629  1107.315       35.30807 58.61539      7.4    1066.117       48.24464 1154.831       51.81232 87.33771 1.977136 90.89737 2.040191 -3.559662      2.841029 0.12 
1 1 1 0   12 15 o 142.3750 2.094049  2833.897       83.29735 18.12544      152.5  2856.941       145.0838 2822.566       101.7357 142.7951 3.639560 142.0627 2.563200 0.7324066      4.451561 0.07 
1 1 1 0   12 16 o 134.4373 1.743564  2526.445       65.48901 38.76140      -60.7  2454.077       90.06139 2607.646       95.39989 132.4561 2.433638 136.5326 2.500926 -4.076477      3.489588 0.16 
1 1 1 0   12 17 o 254.6288 2.819745  9074.812       200.5987 19.24269      -106.3 8692.265       271.3819 9535.585       297.8391 248.9838 3.901207 260.7350 4.088571 -11.75119      5.651179 0.15 
1 1 1 0   12 18 o 87.56183 1.478958  1071.698       36.18108 37.42201      -127.7 1001.463       49.20531 1154.373       53.38547 84.61898 2.081294 90.84855 2.103266 -6.229568      2.958972 0.10 
1 1 1 0   12 19 o 72.07079 1.656340  726.2175       33.35183 41.61916      170.4  714.8082       56.59784 732.2869       41.28056 71.38756 2.843389 72.32654 2.044905 -0.9389801     3.502356 0.09 
1 1 1 0   12 20 o 60.77666 1.762180  517.0047       29.89091 63.17188      -65.4  496.5041       33.72923 592.0132       64.51754 59.53927 2.030617 64.85577 3.574383 -5.316494      4.110914 0.11 
1 1 1 0   12 21 o 124.8158 1.726493  2178.988       60.20672 47.54812      -68.9  2062.524       81.39079 2319.727       89.47210 121.3646 2.400337 128.6983 2.488308 -7.333611      3.457354 0.17 
1 1 1 0   12 22 o 24.03536 2.216963  81.58223       14.71978 20.33013      -43.1  105.1130       22.28556 63.37184       19.60494 27.20996 2.980160 20.96352 3.468451 6.246437       4.572910 0.01 
1 1 1 0   12 23 o 22.75623 2.510535  73.49268       15.69665 20.61555      146.7  60.17884       22.35762 86.43393       22.04256 20.29750 4.084093 24.57814 3.292742 -4.280638      5.246138 0.01 
1 1 1 0   12 24 o 63.81575 1.561893  570.0347       27.84774 11.84214      -140.7 526.4176       39.26917 614.1597       39.49713 61.21196 2.300265 66.14775 2.139989 -4.935787      3.141778 0.03 
1 1 1 0   12 25 o 28.23272 1.921230  112.3386       15.06425 53.61716      -4.5   120.3147       22.96192 106.3116       19.96021 29.07199 2.864137 27.35093 2.645022 1.721054       3.898643 0.06 
1 1 1 0   12 26 o 51.44331 1.564075  371.4389       22.45394 36.97298      162.2  381.6689       33.04949 362.6686       30.60099 52.01106 2.279894 50.72242 2.164334 1.288647       3.143605 0.09 
1 1 1 0   12 27 o 16.03671 2.689447  37.40182       11.62383 20.39396      -164.8 36.28015       18.84499 38.09064       14.76775 15.57137 4.225049 16.03511 3.401842 -0.4637403     5.424349 0.02 
1 1 1 0   12 28 o 46.35160 2.123017  304.5244       27.42043 12.17274      -17.5  324.8335       31.10682 233.7497       58.06981 47.80344 2.336161 39.02042 5.477161 8.783024       5.954573 0.03 
1 1 1 0   12 29 o 10.55764 3.352309  16.10203       11.10770 38.54674      -115.1 24.15271       16.57763 9.542864       14.96341 12.79421 4.099015 9.769919 3.806320 3.024292       5.593746 0.02 
1 1 1 0   12 30 o 15.22454 2.828245  34.60109       11.58743 13.89763      80.8   50.62747       17.09980 20.99343       15.75668 18.24540 3.481475 11.98389 4.005759 6.261511       5.307238 0.01 
1 1 1 0   12 31 o 27.56827 2.879039  112.6647       21.84872 7.986555      156.2  112.6647       21.84872 0.000000       0.000000 27.56827 2.879039 ?        ?        ?              ?        0.01 
1 1 1 0   12 32 o 15.88191 4.146980  41.22759       18.59682 16.65381      -150.3 2.665969       31.84328 61.18743       22.90966 11.41564 5.052728 19.29077 4.354287 -7.875133      6.670073 0.02 
1 1 1 0   12 33 o 11.80208 3.882823  22.00013       14.81984 9.652219      100.0  38.40447       30.73864 17.03231       16.91563 14.89839 5.536709 10.97779 4.101854 3.920608       6.890598 0.01 
1 1 1 0   12 34 o 14.45753 5.551592  36.62843       31.49174 16.06323      -53.8  36.62843       31.49174 0.000000       0.000000 14.45753 5.551592 ?        ?        ?              ?        0.02 
1 1 1 0   13 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   13 1  o 125.9691 1.609360  2216.882       56.64065 89.73198      -124.1 2352.648       83.14441 2099.316       77.37081 129.7639 2.293339 122.5788 2.259180 7.185104       3.219208 0.15 
1 1 1 0   13 2  o 275.1035 2.972682  10575.18       228.4838 128.6643      79.8   10799.83       329.8091 10367.85       316.8314 277.9722 4.246689 272.3590 4.163663 5.613159       5.947307 0.42 
1 1 1 0   13 3  o 329.8318 3.515928  15202.88       323.9987 37.43275      -4.3   16341.47       697.0302 14889.07       365.9343 341.7512 7.300131 326.3917 4.012853 15.35956       8.330360 0.16 
1 1 1 0   13 4  o 276.6859 2.992982  10697.28       231.3673 95.17588      -57.5  10992.35       475.8666 10605.93       264.7689 280.3569 6.075237 275.4900 3.439935 4.866913       6.981523 0.34 
1 1 1 0   13 5  o 433.8617 4.554440  26312.77       552.0739 194.7800      35.8   27079.83       1137.459 26076.38       631.4351 439.6917 9.259272 431.8634 5.233250 7.828247       10.63584 0.74 
1 1 1 0   13 6  o 193.9155 2.567219  5254.125       139.0869 45.09482      166.4  4403.814       206.0555 5965.799       188.5106 177.5008 4.155019 206.6177 3.265559 -29.11687      5.284700 0.12 
1 1 1 0   13 7  o 671.9681 6.976902  63186.05       1309.851 212.8409      -53.9  62505.14       2585.978 63421.04       1519.148 666.6528 13.88399 673.0203 8.079064 -6.367554      16.06351 0.87 
1 1 1 0   13 8  o 303.1341 2.920052  12840.84       247.3069 21.01993      -25.7  12558.23       382.1462 13044.49       324.3963 299.7087 4.563724 305.4936 3.800695 -5.784882      5.939095 0.09 
1 1 1 0   13 9  f 351.9699 5.323986  17327.30       523.5440 60.56730      -65.7  18934.87       806.8317 16158.14       688.0740 367.6669 7.854483 339.7080 7.249676 27.95895       10.68881 0.32 
1 1 1 0   13 10 o 238.9050 2.643696  7976.122       176.4605 90.25578      -153.6 8109.719       253.1459 7849.850       246.1084 240.8518 3.761926 236.9635 3.717356 3.888260       5.288745 0.34 
1 1 1 0   13 12 o 277.3102 3.016628  10751.67       233.7213 78.74625      -31.2  10547.02       323.5937 10974.87       337.9364 274.5485 4.218617 280.0507 4.319043 -5.502258      6.037455 0.42 
1 1 1 0   13 13 o 87.17118 1.393461  1061.771       33.93740 61.82608      153.6  1042.546       46.56189 1083.558       49.56855 86.36893 1.929578 88.04953 2.014969 -1.680603      2.789869 0.13 
1 1 1 0   13 14 o 101.0418 2.068060  1427.221       58.38148 90.91521      -63.5  1299.946       80.68028 1567.116       84.58589 96.34715 3.000873 105.8051 2.864046 -9.457993      4.148252 0.25 
1 1 1 0   13 15 o 118.9243 2.261160  1977.838       75.12989 81.52422      23.5   1977.838       75.12989 0.000000       0.000000 118.9243 2.261160 ?        ?        ?              ?        0.28 
1 1 1 0   13 16 o 105.4649 1.537110  1554.684       45.29223 96.37675      -130.6 1558.042       63.21606 1551.142       64.92384 105.5505 2.143661 105.3131 2.206536 0.2374268      3.076375 0.30 
1 1 1 0   13 17 o 136.2875 1.767712  2596.927       67.30981 17.54962      144.5  2506.668       91.99269 2700.925       98.74667 133.8452 2.460027 138.9268 2.544050 -5.081604      3.538915 0.07 
1 1 1 0   13 18 o 55.94812 1.378049  437.5220       21.54076 78.19740      49.8   402.9442       29.43405 477.3975       31.60853 53.63997 1.967375 58.39360 1.940134 -4.753624      2.763093 0.14 
1 1 1 0   13 19 o 166.6429 2.935362  3890.593       136.6656 49.32314      -96.2  3720.135       182.2273 4109.717       206.6094 162.7476 4.007634 170.9264 4.329920 -8.178818      5.899944 0.23 
1 1 1 0   13 20 o 206.1479 2.758889  5954.110       158.9001 33.19907      -121.6 6027.076       275.3375 5917.673       194.5716 206.8055 4.765325 205.3621 3.391160 1.443375       5.848785 0.19 
1 1 1 0   13 21 o 103.7292 1.601570  1504.872       46.41495 52.25290      -0.7   1477.850       63.96600 1534.921       67.45412 102.7366 2.228502 104.6930 2.306110 -1.956375      3.206925 0.16 
1 1 1 0   13 22 o 96.93125 1.585413  1314.333       42.93555 89.28153      -26.0  1270.484       58.84382 1364.258       62.78799 95.23875 2.211446 98.68300 2.277317 -3.444252      3.174376 0.25 
1 1 1 0   13 23 o 93.19083 1.579191  1215.313       41.11674 69.43638      161.2  1115.776       55.49923 1336.412       61.21590 89.21591 2.226557 97.63647 2.244096 -8.420555      3.161253 0.21 
1 1 1 0   13 24 o 73.09782 1.665350  748.4364       34.01111 30.39986      87.6   718.6208       43.52198 795.2074       54.50994 71.52589 2.180429 75.15865 2.599802 -3.632759      3.393117 0.08 
1 1 1 0   13 25 o 72.20300 1.521699  730.5490       30.69691 44.48350      -88.6  723.1354       43.40023 737.9705       43.42376 71.68811 2.169372 72.42540 2.148355 -0.7372894     3.053130 0.14 
1 1 1 0   13 26 o 78.33351 1.536806  860.7598       33.63391 16.73870      -27.0  827.6034       46.85538 896.0055       48.30899 76.61551 2.191181 79.72798 2.170754 -3.112473      3.084388 0.06 
1 1 1 0   13 27 o 37.71037 2.240734  201.6615       23.50171 24.65850      121.3  194.0084       25.78126 239.2879       57.16500 36.91381 2.514813 39.84623 5.263506 -2.932411      5.833419 0.05 
1 1 1 0   13 28 o 17.80682 2.487956  45.98155       12.04029 25.15508      -35.4  43.28703       18.62002 47.91784       15.78427 16.85912 4.011509 17.96618 3.264766 -1.107061      5.172127 0.02 
1 1 1 0   13 29 o 32.01923 1.813386  145.6903       16.15597 11.33716      -21.5  121.9067       23.26660 167.8361       22.45120 28.88350 2.923391 34.17668 2.365852 -5.293180      3.760781 0.02 
1 1 1 0   13 30 o 26.62617 1.968719  101.6352       14.54187 15.55660      79.0   99.72759       21.57957 103.2220       19.68182 25.92795 3.036402 26.54620 2.690830 -0.6182461     4.057130 0.03 
1 1 1 0   13 31 o 7.598637 3.158395  3.193612       11.05430 33.82735      149.3  5.779127       15.91018 0.7806611      15.37007 9.149127 3.794801 8.334175 3.602781 0.8149519      5.232642 0.02 
1 1 1 0   13 32 f 7.178342 3.236348  -4.581349      13.71733 11.43311      6.0    -7.698081      29.31274 -3.707434      15.52178 10.13392 4.632143 7.754564 3.473708 2.379359       5.789939 0.00 
1 1 1 0   13 33 o 24.68526 5.400795  110.6301       36.21027 19.60639      -34.1  110.6301       36.21027 0.000000       0.000000 24.68526 5.400795 ?        ?        ?              ?        0.03 
1 1 1 0   14 0  o 856.5638 12.53457  102750.4       2999.715 161.3558      -62.8  107593.6       4454.770 98732.52       4057.484 875.3073 18.21604 838.7012 17.31565 36.60608       25.13276 0.68 
1 1 1 0   14 1  o 498.5848 6.015802  34766.42       837.9987 244.0726      -7.2   37411.41       1566.590 33706.23       991.8279 516.5314 10.85545 490.7977 7.233075 25.73373       13.04447 0.83 
1 1 1 0   14 2  o 502.7355 5.256097  35338.46       738.2676 192.6885      -175.5 33897.53       1409.329 35883.40       866.6999 491.7637 10.25758 506.5162 6.124415 -14.75247      11.94682 0.78 
1 1 1 0   14 3  f 163.3575 1.918796  3728.306       87.57470 212.8197      -88.4  3715.748       123.5675 3740.980       124.1331 163.0722 2.712147 163.6249 2.715360 -0.5526733     3.837828 0.43 
1 1 1 0   14 4  o 473.2029 4.950983  31306.79       654.5603 89.50637      115.1  34145.79       1433.767 30559.29       735.7031 493.4903 10.39894 467.4620 5.633075 26.02835       11.82665 0.51 
1 1 1 0   14 5  o 285.8940 3.557003  11423.17       284.1189 191.0404      -96.9  10942.70       472.8373 11694.68       355.4425 279.6975 6.050794 289.2372 4.398498 -9.539734      7.480567 0.62 
1 1 1 0   14 6  o 572.3783 5.955700  45828.08       952.4162 202.0740      -126.3 45852.38       1905.893 45820.00       1099.552 571.3712 11.93904 572.1994 6.877925 -0.8281860     13.77848 0.84 
1 1 1 0   14 7  o 322.7680 3.454366  14560.52       311.5083 29.89369      -152.4 14271.34       610.4977 14662.31       362.2087 319.3156 6.843103 323.8668 4.002964 -4.551208      7.927911 0.15 
1 1 1 0   14 8  o 89.53609 2.047397  1120.115       51.21663 26.33901      -67.0  1219.738       73.57889 1026.474       71.33568 93.38203 2.823438 85.65039 2.985597 7.731644       4.109208 0.04 
1 1 1 0   14 9  o 194.5726 2.569056  5290.603       139.6581 128.1480      -131.6 0.000000       0.000000 5290.603       139.6581 ?        ?        194.5726 2.569056 ?              ?        0.40 
1 1 1 0   14 10 o 285.1566 3.578041  11369.68       285.0622 92.12960      -32.6  12021.69       519.6185 11088.97       340.9485 292.9289 6.349091 281.5538 4.334277 11.37512       7.687452 0.45 
1 1 1 0   14 11 o 202.2137 2.302246  5715.005       130.0688 141.4314      99.4   5744.656       184.0714 5685.436       183.8189 202.6877 3.250483 201.6395 3.262899 1.048203       4.605666 0.52 
1 1 1 0   14 12 o 165.6550 1.975133  3835.283       91.41377 11.05067      24.8   3814.414       127.7842 3857.157       130.8267 165.1656 2.769150 166.0856 2.819381 -0.9199524     3.951848 0.04 
1 1 1 0   14 13 o 111.4410 1.537119  1735.545       47.85894 84.68569      -89.0  1714.307       66.27190 1758.693       69.18775 110.7372 2.142028 112.1590 2.207924 -1.421837      3.076234 0.23 
1 1 1 0   14 14 o 61.11470 1.274934  521.9372       21.76928 44.69946      -143.0 486.2716       29.10116 567.2538       32.80304 58.95404 1.768794 63.67418 1.845859 -4.720139      2.556527 0.09 
1 1 1 0   14 15 o 129.0459 1.910315  2328.343       68.87475 49.22539      62.3   2312.983       84.61436 2358.504       118.5682 128.5905 2.355181 129.7290 3.273917 -1.138443      4.033040 0.20 
1 1 1 0   14 16 o 188.0588 3.093064  4952.991       162.5150 82.17992      -172.6 4952.991       162.5150 0.000000       0.000000 188.0588 3.093064 ?        ?        ?              ?        0.44 
1 1 1 0   14 17 o 168.2525 2.906719  3964.427       136.6392 17.04554      -118.1 4040.968       190.0129 3882.461       196.6311 169.6797 4.008135 166.2196 4.237537 3.460114       5.832827 0.09 
1 1 1 0   14 18 o 101.5018 1.809294  1440.773       51.30902 54.02033      24.5   1350.213       58.29033 1752.359       108.1230 98.24017 2.123717 111.7271 3.467968 -13.48690      4.066567 0.17 
1 1 1 0   14 19 o 40.03726 1.597127  224.4978       17.82963 46.92508      -169.6 233.1698       23.84777 213.5067       26.84778 40.76757 2.100822 38.97150 2.478602 1.796070       3.249142 0.06 
1 1 1 0   14 20 o 95.96383 1.779697  1288.230       47.71605 78.57793      -67.8  1150.988       76.43423 1375.872       61.08014 90.54063 3.025827 99.13796 2.205206 -8.597328      3.744137 0.22 
1 1 1 0   14 21 o 88.19947 1.776342  1088.498       43.77271 36.39274      106.4  928.5059       69.90483 1191.693       56.14175 81.26788 3.084370 92.24747 2.178315 -10.97959      3.776029 0.10 
1 1 1 0   14 22 o 69.93571 1.488569  684.2111       29.08564 66.58712      138.3  649.5156       40.17453 722.4284       42.16419 68.05814 2.115376 71.78136 2.104702 -3.723221      2.984055 0.15 
1 1 1 0   14 23 o 102.2595 1.612155  1463.940       46.05973 15.88020      -33.6  1367.178       62.14969 1581.844       68.60413 98.72099 2.253298 106.1769 2.312646 -7.455956      3.228883 0.06 
1 1 1 0   14 24 o 42.63138 1.578743  254.9700       18.77158 20.40375      156.3  273.3760       27.57242 239.0684       25.62812 44.05156 2.247712 41.18921 2.235389 2.862358       3.170044 0.04 
1 1 1 0   14 25 f 33.59185 1.684673  158.7248       15.76058 51.60636      -47.6  145.1762       23.08849 170.5464       21.56688 31.96504 2.607937 34.73535 2.234158 -2.770315      3.434064 0.08 
1 1 1 0   14 26 o 74.75133 1.910084  786.8635       39.85899 4.835580      131.2  795.5241       45.27344 757.0130       84.05138 75.07829 2.160579 72.23451 4.182642 2.843773       4.707716 0.02 
1 1 1 0   14 27 o 22.05547 2.051072  69.30674       12.49402 18.87994      -36.3  52.64657       19.22020 81.49835       16.44178 18.73822 3.801424 23.82493 2.507608 -5.086710      4.554001 0.02 
1 1 1 0   14 28 f 19.84431 2.235871  56.69244       12.18082 43.30780      107.0  46.58821       19.21092 63.48573       15.75203 17.42832 4.026321 20.85743 2.771658 -3.429111      4.888082 0.05 
1 1 1 0   14 29 o 29.79167 1.809140  126.3538       14.98739 25.07416      129.9  131.0215       22.19475 122.4414       20.31987 30.01255 2.674896 29.06813 2.527122 0.9444180      3.679866 0.05 
1 1 1 0   14 30 o 20.19449 2.321866  59.52878       12.86220 25.96955      -20.4  39.43889       19.22692 75.80191       17.30440 15.67123 4.274112 22.61421 2.798484 -6.942985      5.108771 0.04 
1 1 1 0   14 31 o 19.03392 3.056473  55.18553       15.70391 24.34342      174.3  50.18744       33.51888 56.59115       17.77549 16.80425 5.837900 19.06636 3.464471 -2.262106      6.788493 0.03 
1 1 1 0   14 32 o 15.24085 4.450810  39.41742       20.13054 13.95163      172.0  32.25517       30.03295 45.26036       27.12620 14.08084 5.417735 15.91787 5.253913 -1.837029      7.546884 0.01 
1 1 1 0   14 33 o 11.33362 4.221756  19.26234       17.89169 10.56373      -7.8   -1.365259      29.66800 31.05205       22.42929 10.45586 4.732435 13.49400 4.768941 -3.038146      6.718537 0.01 
1 1 1 0   15 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   15 1  o 481.5010 7.118856  32447.21       957.6752 206.3228      -104.0 32447.21       957.6752 0.000000       0.000000 481.5010 7.118856 ?        ?        ?              ?        0.81 
1 1 1 0   15 2  o 135.1719 1.513452  2552.646       57.15653 150.5366      18.4   2566.552       89.94812 2543.229       74.02245 135.5312 2.375429 134.9184 1.963728 0.6127472      3.082027 0.29 
1 1 1 0   15 3  o 320.8031 3.075220  14381.84       275.6294 117.9352      -160.1 16073.92       486.4037 13581.50       334.5236 339.0409 5.134923 311.7175 3.841092 27.32333       6.412599 0.50 
1 1 1 0   15 4  o 501.0868 5.232227  35114.10       732.5046 142.6014      53.8   36876.69       1542.901 34601.22       832.2816 512.6027 10.77324 497.3295 5.989841 15.27316       12.32643 0.73 
1 1 1 0   15 5  o 116.7200 1.767637  1903.396       57.64336 205.4459      -170.1 2045.310       107.2036 1845.678       68.36777 120.9335 3.175616 114.9333 2.129094 6.000244       3.823294 0.37 
1 1 1 0   15 6  f 318.5020 3.406726  14178.79       303.1519 71.45388      -125.4 14441.30       618.3923 14095.74       347.8127 321.1697 6.891578 317.5402 3.920450 3.629517       7.928668 0.36 
1 1 1 0   15 7  o 165.8165 2.820479  3842.532       130.6657 68.87804      -102.4 3785.065       180.7928 3905.377       189.0629 164.5395 3.932783 167.1301 4.048935 -2.590530      5.644525 0.19 
1 1 1 0   15 8  o 98.20352 1.612087  1347.429       44.23095 126.9774      136.8  1241.127       76.46816 1400.877       54.22208 94.18800 2.909346 100.1286 1.938238 -5.940643      3.495863 0.22 
1 1 1 0   15 9  o 171.3550 2.021116  4103.110       96.76064 93.32419      -5.4   4300.689       202.7625 4044.847       110.1069 175.3427 4.138941 170.1255 2.316510 5.217148       4.743106 0.31 
1 1 1 0   15 10 o 147.5681 1.819903  3043.042       75.03286 43.67065      76.0   3044.094       151.3986 3042.699       86.38845 147.5195 3.673343 147.5519 2.095559 -0.3244019E-01 4.229044 0.15 
1 1 1 0   15 11 o 127.5014 2.357682  2272.567       83.98680 91.59991      -43.4  0.000000       0.000000 2272.567       83.98680 ?        ?        127.5014 2.357682 ?              ?        0.28 
1 1 1 0   15 12 o 166.7939 1.984995  3888.840       92.50184 71.73363      20.8   3916.301       130.9496 3861.490       130.6856 167.3285 2.801066 166.1524 2.815207 1.176132       3.971317 0.30 
1 1 1 0   15 13 o 90.15697 1.390435  1135.934       35.02360 85.96644      44.0   1119.075       48.13785 1154.896       51.05224 89.46902 1.925765 90.88654 2.010502 -1.417519      2.784005 0.24 
1 1 1 0   15 14 o 76.26829 1.320366  812.9255       28.13515 52.68602      22.4   761.1089       37.47848 879.8324       42.58760 73.78372 1.818070 79.32626 1.921567 -5.542534      2.645335 0.13 
1 1 1 0   15 15 o 151.7003 1.870008  3217.761       79.25758 100.9387      136.9  3106.784       107.9311 3347.645       116.7635 148.9981 2.592715 154.6542 2.702306 -5.656097      3.744947 0.45 
1 1 1 0   15 16 o 86.06767 1.557119  1035.548       37.44318 73.93958      127.7  984.5831       45.37610 1144.304       66.28535 83.90672 1.935618 90.37696 2.627910 -6.470245      3.263821 0.21 
1 1 1 0   15 17 o 146.3259 2.160532  2995.580       88.32687 83.46764      -54.0  2929.016       103.3543 3175.864       170.0943 144.6472 2.557452 150.3249 4.053635 -5.677673      4.792965 0.36 
1 1 1 0   15 18 o 154.0255 2.241260  3320.176       96.44853 39.47822      -79.8  3300.797       114.7425 3366.836       178.0444 153.5157 2.675228 154.7132 4.122656 -1.197540      4.914584 0.18 
1 1 1 0   15 19 o 36.53230 1.537521  186.9518       15.65802 22.68026      85.5   162.8507       21.51942 214.0680       22.82584 34.03082 2.276419 39.05377 2.099678 -5.022945      3.096890 0.03 
1 1 1 0   15 20 o 130.5136 2.036506  2384.440       74.25955 29.09956      -91.5  2327.949       125.1597 2415.130       92.25156 128.6572 3.485137 131.2800 2.515153 -2.622787      4.297926 0.12 
1 1 1 0   15 21 o 226.1913 2.582197  7174.843       163.1834 51.82869      102.0  6892.339       221.2756 7511.671       241.6160 221.3005 3.578825 230.9486 3.744549 -9.648132      5.179733 0.35 
1 1 1 0   15 22 o 46.76685 1.537732  306.3972       20.06498 29.28030      -87.0  279.2782       28.80229 331.9686       27.96841 44.56373 2.321316 48.62807 2.063279 -4.064339      3.105742 0.05 
1 1 1 0   15 23 o 48.79974 1.546303  333.8061       21.05593 1.378195      59.3   321.9874       30.17170 345.0267       29.39851 47.83346 2.264079 49.53943 2.129014 -1.705967      3.107853 0.00 
1 1 1 0   15 24 o 41.34249 1.551864  239.9023       17.89326 26.74011      -1.1   246.8530       26.31669 233.9263       24.40148 41.82830 2.260303 40.73433 2.151731 1.093971       3.120724 0.05 
1 1 1 0   15 25 o 37.21269 2.125849  195.6474       22.01018 14.60978      -154.4 210.0201       24.42337 133.5085       50.78286 38.52790 2.279104 29.36544 6.373072 9.162460       6.768335 0.03 
1 1 1 0   15 26 f 24.57076 1.874973  85.51437       12.77415 2.518512      -99.2  79.41672       19.84981 89.82483       16.68924 23.38716 3.115272 25.07596 2.411856 -1.688799      3.939793 0.00 
1 1 1 0   15 27 o 25.74124 1.886308  94.09263       13.47184 36.82073      45.1   115.9936       20.62035 77.78289       17.79458 28.39212 2.629352 23.15241 2.808284 5.239706       3.847070 0.05 
1 1 1 0   15 28 o 26.92468 1.894647  103.3191       14.16146 28.00631      -174.7 110.6311       21.49549 97.71175       18.82400 27.53894 2.834181 25.94141 2.633677 1.597528       3.868958 0.05 
1 1 1 0   15 29 o 46.64356 2.252990  312.8900       29.27355 27.52542      -50.8  312.8900       29.27355 0.000000       0.000000 46.64356 2.252990 ?        ?        ?              ?        0.09 
1 1 1 0   15 30 o 18.95897 3.063862  54.50674       15.67586 11.63914      -125.5 24.10067       35.53597 61.85309       17.46722 13.94397 5.715930 20.14681 3.210862 -6.202838      6.556026 0.02 
1 1 1 0   15 31 o 12.31415 4.407279  23.27348       19.21237 22.49608      115.9  34.45135       29.65880 15.19182       25.21879 14.47916 5.427060 11.71465 4.810093 2.764512       7.251894 0.02 
1 1 1 0   15 32 o 18.38774 3.763049  54.86164       18.68023 16.40266      -35.3  37.64058       29.44733 66.45826       24.16472 14.64339 5.423419 19.73650 4.484549 -5.093104      7.037376 0.02 
1 1 1 0   15 33 o 22.33879 3.372413  79.09595       20.39305 1.880269      -77.6  32.84718       32.99996 107.6700       25.93876 13.90849 5.578032 25.81935 3.701515 -11.91086      6.694450 0.00 
1 1 1 0   16 0  o 246.0486 3.817814  8459.823       262.4500 124.7515      176.5  8200.338       358.9248 8757.976       384.7390 242.2098 5.303968 250.3039 5.501585 -8.094055      7.641958 0.26 
1 1 1 0   16 1  o 148.1827 2.087745  3068.028       86.43421 47.53018      -122.7 3059.371       147.2033 3072.584       106.7802 147.9463 3.561250 148.2852 2.577401 -0.3388672     4.396078 0.12 
1 1 1 0   16 2  o 495.5091 4.628798  34332.38       640.8121 62.81486      43.3   34831.31       1028.140 34015.45       819.4482 498.7254 7.378704 493.0615 5.948529 5.663910       9.477882 0.47 
1 1 1 0   16 3  o 299.8079 3.229449  12562.61       270.5094 159.8569      140.5  13524.58       410.2975 11822.95       359.7777 310.9883 4.722196 290.7853 4.428442 20.20297       6.473811 0.64 
1 1 1 0   16 4  o 208.7333 2.349249  6088.135       137.0035 185.9604      66.5   6187.493       278.4394 6056.396       157.3717 210.3406 4.738019 208.1791 2.705695 2.161484       5.456153 0.57 
1 1 1 0   16 5  o 201.3361 3.257668  5665.993       183.2480 68.98061      127.2  5904.854       267.2906 5454.160       251.7139 205.4740 4.656032 197.4816 4.562152 7.992477       6.518579 0.24 
1 1 1 0   16 6  o 86.08691 1.516715  1035.422       36.47976 38.99489      -172.0 1200.832       71.42522 977.0460       42.43141 92.65199 2.762303 83.62236 1.816160 9.029625       3.305866 0.06 
1 1 1 0   16 7  o 122.3747 1.599007  2092.408       54.67046 28.91901      -76.5  2154.164       112.9218 2073.502       62.48137 124.0875 3.259982 121.8169 1.835829 2.270676       3.741357 0.07 
1 1 1 0   16 8  o 166.6746 2.291797  3882.624       106.7226 126.9562      18.2   3806.072       182.1552 3922.636       131.6926 164.9463 3.952649 167.5112 2.813888 -2.564865      4.851948 0.42 
1 1 1 0   16 9  f 258.3079 2.837866  9329.105       204.8049 112.3657      -161.3 9254.503       406.0569 9354.559       237.1842 256.9357 5.656550 258.6214 3.282543 -1.685699      6.540004 0.58 
1 1 1 0   16 10 o 144.6325 2.597717  2924.914       104.9708 101.2136      29.6   2931.420       146.5171 2918.052       150.4639 144.6847 3.627415 144.3438 3.734118 0.3409119      5.205937 0.34 
1 1 1 0   16 11 o 193.8105 3.194766  5256.520       172.9925 23.91227      61.8   5257.459       242.6933 5255.549       246.6514 193.6629 4.485393 193.6166 4.559636 0.4632568E-01  6.396016 0.13 
1 1 1 0   16 12 o 108.3416 1.777786  1640.832       53.81280 56.65831      -36.2  1612.186       92.35870 1655.555       66.21295 107.2750 3.084748 108.8083 2.178062 -1.533234      3.776192 0.20 
1 1 1 0   16 13 o 65.71472 1.426917  603.5640       26.19825 30.56620      71.6   581.7007       40.79584 618.9081       34.17665 64.44915 2.269165 66.50836 1.841028 -2.059212      2.922070 0.07 
1 1 1 0   16 14 o 83.47001 1.364101  973.7720       31.81176 138.6064      131.7  956.5799       43.34087 993.8522       46.83982 82.71162 1.875514 84.30270 1.988671 -1.591080      2.733563 0.37 
1 1 1 0   16 15 o 142.0384 1.791812  2821.020       71.10646 76.40241      -10.0  2777.073       97.96069 2869.961       103.3772 140.8654 2.489068 143.1916 2.584024 -2.326233      3.587846 0.35 
1 1 1 0   16 16 o 147.8951 1.842528  3058.925       76.13402 39.92006      167.3  2952.618       103.3547 3185.043       112.5747 145.2293 2.547212 150.8212 2.671576 -5.591904      3.691288 0.19 
1 1 1 0   16 17 o 87.29955 1.424531  1065.428       34.74519 20.87393      116.6  1080.698       47.91080 1048.487       50.46270 87.89468 1.951012 86.56629 2.086464 1.328392       2.856533 0.06 
1 1 1 0   16 18 o 115.8232 1.805244  1876.511       58.41740 45.04451      -81.0  1796.990       70.24380 2054.859       105.1963 113.3039 2.218975 121.0034 3.114246 -7.699547      3.823921 0.16 
1 1 1 0   16 19 o 135.0350 2.630749  2555.725       99.25137 33.83004      166.4  2543.747       133.5900 2570.483       148.2822 134.4874 3.558468 135.0925 3.932868 -0.6050720     5.303787 0.14 
1 1 1 0   16 20 o 72.22737 1.421369  729.5886       28.68266 80.75533      131.5  689.2742       38.54771 779.5962       42.93246 70.13946 1.969043 74.58658 2.062202 -4.447121      2.851282 0.18 
1 1 1 0   16 21 o 61.64125 1.428039  531.5416       24.59361 53.37750      -109.0 513.8503       33.71881 551.6511       35.94950 60.53338 1.996462 62.71580 2.054431 -2.182415      2.864707 0.12 
1 1 1 0   16 22 o 57.02468 1.433614  455.3871       22.82240 65.29259      28.5   458.9424       32.05332 451.7313       32.50288 57.17910 2.009558 56.72137 2.054387 0.4577370      2.873818 0.14 
1 1 1 0   16 23 o 35.02218 1.566853  172.2090       15.29260 36.96893      -110.6 172.6672       22.42887 171.8110       20.90541 34.96642 2.308780 34.90369 2.154260 0.6273651E-01  3.157737 0.06 
1 1 1 0   16 24 o 47.03067 1.737364  310.9411       22.78955 36.70404      75.5   317.9684       41.50492 307.9080       27.26776 47.22090 3.164232 46.73412 2.093672 0.4867744      3.794183 0.09 
1 1 1 0   16 25 o 22.39088 1.893146  71.05820       11.73224 38.60473      -135.7 76.37189       18.65675 67.58241       15.08914 22.98776 2.974550 21.70682 2.535758 1.280949       3.908710 0.05 
1 1 1 0   16 26 o 27.91149 1.748127  110.1842       13.56377 16.73740      54.6   94.48451       20.70859 121.9796       17.94996 25.53707 2.957061 29.26884 2.211424 -3.731766      3.692506 0.03 
1 1 1 0   16 27 o 18.74232 2.205971  50.61843       11.33042 16.20224      127.5  45.36038       17.64753 54.30592       14.77872 17.26217 3.765357 19.24109 2.833916 -1.978922      4.712642 0.02 
1 1 1 0   16 28 o 15.92165 2.677283  37.53279       11.48729 22.83343      -46.1  41.17788       17.17939 34.58503       15.44900 16.29793 3.836854 14.96037 3.713520 1.337553       5.339633 0.03 
1 1 1 0   16 29 o 9.096296 3.270910  10.88014       10.59586 8.537457      -16.6  10.09321       16.07996 11.48407       14.08672 9.901400 3.919043 9.800846 3.725320 0.1005535      5.407116 0.01 
1 1 1 0   16 30 o 18.33372 4.154722  54.73343       20.78768 32.67720      163.2  71.93916       31.00119 40.67704       28.02068 20.17535 5.395254 15.44862 5.339191 4.726727       7.590502 0.04 
1 1 1 0   16 31 o 17.13395 3.202046  45.87737       14.76490 22.70382      -14.2  8.311102       27.84265 60.57474       17.41531 11.18193 4.841431 19.69769 3.279773 -8.515766      5.847766 0.03 
1 1 1 0   16 32 o 27.98332 2.699939  118.4217       20.84703 9.916171      24.5   64.43395       31.68478 159.6335       27.68305 18.19444 5.645725 32.12199 3.124028 -13.92756      6.452423 0.02 
1 1 1 0   17 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   17 1  o 236.7807 2.352112  7834.545       155.6019 95.23180      46.7   8920.246       276.2871 7330.215       188.3053 252.5826 3.915131 229.0119 2.943024 23.57076       4.897922 0.39 
1 1 1 0   17 2  o 128.4074 1.916434  2303.867       68.75347 151.5149      153.0  2818.747       135.2293 2124.378       79.84299 141.9989 3.408591 123.2977 2.317774 18.70123       4.121962 0.35 
1 1 1 0   17 3  o 253.0450 3.211032  8950.855       227.0144 175.3423      14.6   9655.544       422.5144 8664.860       269.1673 262.6245 5.758317 248.9323 3.870172 13.69220       6.938043 0.65 
1 1 1 0   17 4  o 113.0378 1.768010  1785.354       55.83664 41.74549      -96.7  1790.523       67.12743 1773.748       100.5931 113.1958 2.122555 112.5961 3.200921 0.5997162      3.840720 0.10 
1 1 1 0   17 5  o 66.36347 1.404480  615.3284       26.04086 75.78872      -126.2 570.4333       45.80119 636.7739       31.65524 63.83312 2.573422 67.50776 1.678345 -3.674637      3.072351 0.11 
1 1 1 0   17 6  o 117.8665 1.566203  1941.152       51.57619 100.7028      68.6   2022.393       107.0212 1916.576       58.86266 120.2230 3.189004 117.1138 1.798957 3.109222       3.661420 0.26 
1 1 1 0   17 7  f 133.9971 1.933191  2509.251       72.37371 69.13318      -160.8 2499.823       127.7911 2513.703       87.81417 133.6446 3.425282 134.1034 2.343765 -0.4587555     4.150397 0.22 
1 1 1 0   17 8  o 39.59067 1.297632  219.2427       14.33402 26.60365      -178.0 254.5657       29.67647 208.4943       16.37024 42.59804 2.504565 38.59726 1.521034 4.000782       2.930254 0.03 
1 1 1 0   17 9  o 53.93395 1.213451  406.4472       18.28502 134.5018      170.4  418.9926       38.44637 402.7800       20.78639 54.68129 2.523354 53.67030 1.387390 1.010994       2.879612 0.19 
1 1 1 0   17 10 o 114.4476 2.285434  1831.560       73.07792 56.99324      -15.0  1830.658       100.6410 1832.567       106.2854 114.3253 3.153820 114.3678 3.329827 -0.4245758E-01 4.586320 0.21 
1 1 1 0   17 11 o 83.57231 2.064753  976.6179       48.21046 38.80054      177.2  1016.353       65.87730 930.7975       70.74213 85.17773 2.771900 81.47923 3.113294 3.698502       4.168457 0.11 
1 1 1 0   17 12 o 129.4991 2.464472  2346.296       89.16640 57.37695      -100.3 2387.150       124.3943 2303.122       127.8786 130.4850 3.415092 128.1439 3.575311 2.341125       4.944260 0.25 
1 1 1 0   17 13 o 104.1395 2.234220  1517.073       65.00584 2.119356      -109.3 1494.356       87.70155 1544.772       96.84064 103.2520 3.043493 104.9489 3.306825 -1.696938      4.494212 0.01 
1 1 1 0   17 14 o 166.7905 2.857339  3895.812       133.1508 55.83120      -117.6 4004.683       186.7150 3783.155       189.9336 168.9136 3.956432 164.0856 4.146374 4.827927       5.731123 0.31 
1 1 1 0   17 15 o 187.0505 2.512420  4897.877       131.2992 41.62245      1.9    4508.849       206.6536 5161.232       170.0289 179.1501 4.128716 191.8944 3.171390 -12.74435      5.206151 0.27 
1 1 1 0   17 16 f 93.56393 1.436800  1223.839       37.55914 22.10565      153.9  1176.813       50.50702 1282.016       56.17764 91.71835 1.970991 95.72107 2.100608 -4.002716      2.880514 0.07 
1 1 1 0   17 17 o 32.32570 1.314771  146.3189       11.84954 77.96156      -103.1 139.8597       15.67833 154.9238       18.09608 31.57059 1.784755 33.21834 1.958516 -1.647751      2.649743 0.08 
1 1 1 0   17 18 o 81.38737 1.674396  926.5460       38.07377 20.26875      -14.0  913.8010       65.08230 933.1772       46.94518 80.66920 2.892329 81.62466 2.060184 -0.9554520     3.551046 0.05 
1 1 1 0   17 19 o 43.33144 1.424442  262.8728       17.22139 84.61460      157.6  267.5413       22.37872 256.0934       26.96764 43.68323 1.837726 42.69527 2.268895 0.9879570      2.919781 0.12 
1 1 1 0   17 20 o 155.5614 2.192224  3391.216       95.27909 48.92658      25.6   3263.867       113.9204 3687.669       173.8124 152.4955 2.673829 161.6893 3.847590 -9.193787      4.685436 0.26 
1 1 1 0   17 21 o 58.02010 1.394073  471.0210       22.59825 28.11087      -55.9  444.7476       30.30705 503.9198       33.91372 56.30436 1.929448 59.92410 2.028568 -3.619747      2.799618 0.06 
1 1 1 0   17 22 o 12.88195 2.761642  24.26237       9.640843 42.96111      -148.5 12.47155       15.29217 32.04004       12.42000 10.56352 3.909022 14.79426 3.103996 -4.230741      4.991517 0.02 
1 1 1 0   17 23 o 33.29745 1.533868  155.7608       14.23120 48.19144      17.3   172.1965       20.96795 141.7233       19.37787 34.92073 2.159694 31.66018 2.204465 3.260544       3.086089 0.08 
1 1 1 0   17 24 o 36.36494 1.484383  185.8271       15.04963 15.55920      -91.5  184.4204       22.06186 187.0515       20.58191 36.10058 2.197757 36.39165 2.032365 -0.2910767     2.993434 0.03 
1 1 1 0   17 25 o 43.81889 1.707466  270.5829       20.86374 37.55790      89.1   276.7184       39.22789 268.1628       24.63739 43.83119 3.225925 43.54379 2.030746 0.2874031      3.811892 0.09 
1 1 1 0   17 26 o 40.42799 2.209301  232.7023       24.85959 25.58857      -63.9  232.7023       24.85959 0.000000       0.000000 40.42799 2.209301 ?        ?        ?              ?        0.06 
1 1 1 0   17 27 o 35.55459 1.588649  178.9450       15.74114 21.27598      -77.9  180.4632       23.42636 177.6952       21.25445 35.41834 2.381206 35.23085 2.169842 0.1874924      3.221546 0.05 
1 1 1 0   17 28 o 7.083241 2.951007  2.258506       9.682528 20.00736      160.6  3.276423       15.39673 1.592589       12.45323 8.758857 3.689881 7.769022 3.297802 0.9898343      4.948810 0.01 
1 1 1 0   17 29 o 18.65007 5.798894  62.23777       33.40838 10.79508      6.7    62.23777       33.40838 0.000000       0.000000 18.65007 5.798894 ?        ?        ?              ?        0.02 
1 1 1 0   17 30 o 19.17724 5.802609  68.74992       33.73842 5.266186      103.7  68.74992       33.73842 0.000000       0.000000 19.17724 5.802609 ?        ?        ?              ?        0.01 
1 1 1 0   17 31 o 15.07663 3.959446  37.88383       16.88914 11.35207      25.1   20.54859       28.83050 46.94092       20.83921 12.45361 5.131354 16.50701 4.427571 -4.053404      6.777475 0.01 
1 1 1 0   17 32 o 23.92546 3.849417  94.09190       24.85880 5.897586      -62.6  0.000000       0.000000 94.09190       24.85880 ?        ?        23.92546 3.849417 ?              ?        0.01 
1 1 1 0   18 0  o 148.5295 2.130060  3082.414       88.39252 30.17496      70.7   3809.891       177.5550 2842.712       101.9200 165.0927 3.849411 142.6314 2.557605 22.46133       4.621613 0.05 
1 1 1 0   18 1  o 104.2041 1.488245  1517.169       43.32814 34.42723      -108.3 1833.080       66.92616 1289.222       56.84999 114.5296 2.091545 96.04809 2.118511 18.48154       2.977021 0.08 
1 1 1 0   18 2  o 115.1875 1.386660  1853.819       44.62583 66.53957      45.0   1992.102       72.54136 1769.624       56.60386 119.3912 2.174716 112.5347 1.800317 6.856544       2.823213 0.18 
1 1 1 0   18 3  o 142.3527 2.034960  2831.951       80.93423 49.93794      -125.8 2909.319       100.0030 2685.066       137.7907 144.2701 2.480995 138.5089 3.563627 5.761124       4.342209 0.17 
1 1 1 0   18 4  o 91.24496 1.361980  1163.276       34.72087 51.95797      -78.1  1074.790       63.50469 1201.005       41.46769 87.64530 2.596243 92.70943 1.600940 -5.064125      3.050162 0.12 
1 1 1 0   18 5  o 114.8527 1.547738  1843.251       49.66491 77.96425      -43.6  1809.269       98.06470 1854.974       57.59792 113.7000 3.089899 115.2120 1.789363 -1.512009      3.570615 0.23 
1 1 1 0   18 6  o 24.59422 1.425185  84.80431       9.751039 82.48273      157.2  78.41310       20.28315 86.72542       11.12040 23.46425 3.175406 24.86000 1.609718 -1.395742      3.560112 0.06 
1 1 1 0   18 7  o 56.30688 1.466599  443.3443       23.05227 102.5895      152.8  477.6210       40.11028 426.4384       28.16927 58.39347 2.464097 55.20631 1.828840 3.187164       3.068620 0.16 
1 1 1 0   18 8  o 158.9589 1.907387  3532.116       84.70995 15.74731      77.7   3819.440       181.9949 3452.653       95.70957 165.1206 3.945001 157.1449 2.179939 7.975723       4.507235 0.07 
1 1 1 0   18 9  o 151.5565 2.111831  3211.762       89.42207 114.1068      134.4  3145.309       155.0859 3244.859       109.4479 149.8326 3.704718 152.3004 2.572145 -2.467880      4.510086 0.51 
1 1 1 0   18 10 o 170.0346 2.901370  4047.124       137.8324 137.6144      -74.9  4075.343       193.4870 4018.051       196.3943 170.4586 4.062769 169.2409 4.153486 1.217728       5.810124 0.64 
1 1 1 0   18 11 o 170.5374 2.919729  4071.962       139.1147 31.80561      -84.2  4124.995       195.9344 4018.051       197.5513 171.4577 4.090184 169.2041 4.178863 2.253632       5.847435 0.19 
1 1 1 0   18 12 o 62.15940 2.017411  540.9488       34.98939 46.33346      -101.5 526.8917       45.25523 561.8396       55.16959 61.29596 2.648820 63.25283 3.131565 -1.956875      4.101578 0.11 
1 1 1 0   18 13 o 62.78604 2.046677  551.9973       35.85441 58.09840      -42.2  564.8952       46.95398 533.9577       55.52963 63.46546 2.653894 61.63958 3.235772 1.825874       4.184898 0.13 
1 1 1 0   18 14 o 34.92271 2.482599  171.5863       24.06491 52.84046      -6.7   181.8435       29.35408 150.5623       42.02535 35.90589 2.952171 32.36218 4.792636 3.543705       5.628914 0.07 
1 1 1 0   18 15 o 85.81057 1.650342  1029.682       39.56631 60.22933      170.2  953.3322       66.17261 1072.168       49.36215 82.43291 2.877620 87.54097 2.018236 -5.108063      3.514822 0.17 
1 1 1 0   18 16 o 24.82806 1.394302  86.45333       9.633013 40.17128      111.7  73.40964       13.73415 99.08364       13.51477 22.79754 2.182904 26.55090 1.833127 -3.753365      2.850513 0.03 
1 1 1 0   18 17 o 12.37577 2.429676  22.19852       8.100998 6.281866      -36.3  21.71352       20.59329 22.28731       8.811411 13.12799 4.574966 12.37789 2.629187 0.7500954      5.276640 0.00 
1 1 1 0   18 18 o 94.30549 1.462740  1243.856       38.54029 37.38087      119.5  1202.748       51.73785 1295.104       57.76772 92.68653 1.997933 96.16248 2.150150 -3.475945      2.935112 0.12 
1 1 1 0   18 19 o 28.95992 1.409945  117.5837       11.37373 14.07304      60.5   105.0177       15.33973 132.9271       16.95038 27.30840 2.024939 30.74537 1.983871 -3.436970      2.834805 0.01 
1 1 1 0   18 20 o 48.82321 1.395683  333.7775       19.01859 34.06553      -63.3  320.6861       24.22136 354.8260       30.71260 47.81583 1.816379 50.25544 2.192649 -2.439613      2.847269 0.07 
1 1 1 0   18 21 o 67.64573 1.862283  642.0368       35.16280 41.59846      89.4   642.0368       35.16280 0.000000       0.000000 67.64573 1.862283 ?        ?        ?              ?        0.12 
1 1 1 0   18 22 o 65.96268 1.379542  609.4681       25.42401 16.64718      -23.5  608.8328       34.58175 610.2156       37.50598 65.82535 1.882301 65.86665 2.040555 -0.4129791E-01 2.776134 0.06 
1 1 1 0   18 23 o 33.89462 1.464463  161.4114       13.83547 15.94354      -80.3  155.2262       19.74163 167.3817       19.39558 33.12836 2.144430 34.42841 2.025338 -1.300049      2.949674 0.03 
1 1 1 0   18 24 o 19.06367 1.824576  51.61671       9.599595 29.40799      86.0   52.00050       15.21427 51.36287       12.37356 18.88420 2.982550 18.90464 2.396463 -0.2044296E-01 3.826047 0.03 
1 1 1 0   18 25 o 12.41269 2.582942  22.74245       8.665675 21.27505      -35.4  16.05312       14.65062 26.34216       10.74728 11.00770 3.857235 13.30392 2.966996 -2.296216      4.866347 0.02 
1 1 1 0   18 26 o 31.75913 3.423652  149.0346       29.89929 13.16826      -124.8 149.0346       29.89929 0.000000       0.000000 31.75913 3.423652 ?        ?        ?              ?        0.03 
1 1 1 0   18 27 o 23.14135 1.886537  76.65893       12.09160 21.90865      149.4  59.63029       17.69039 91.59028       16.56521 19.88858 3.299184 25.13524 2.387496 -5.246660      4.072438 0.04 
1 1 1 0   18 28 o 27.51530 2.316166  110.1367       17.64037 27.71081      -27.0  108.7926       20.11093 114.6214       36.73468 27.16334 2.685039 26.14607 5.211729 1.017265       5.862726 0.06 
1 1 1 0   18 29 o 19.69175 2.620477  57.95944       14.05948 9.497581      -165.5 84.18046       29.44638 50.21680       16.00117 22.23053 4.875505 17.96981 3.309004 4.260723       5.892373 0.01 
1 1 1 0   18 30 o 8.443930 3.595162  3.460701       14.87778 22.97413      43.1   -14.19877      27.34876 10.88349       17.73097 9.217631 4.303888 10.03139 4.065415 -0.8137617     5.920393 0.01 
1 1 1 0   18 31 o 25.53914 3.530442  104.3853       24.51801 18.24280      -149.9 0.000000       0.000000 104.3853       24.51801 ?        ?        25.53914 3.530442 ?              ?        0.04 
1 1 1 0   19 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   19 1  o 101.1000 1.659425  1428.359       46.87265 11.39048      -118.8 1458.473       56.94242 1365.068       82.54968 102.1521 1.995160 98.74992 2.995507 3.402206       3.599128 0.03 
1 1 1 0   19 2  o 118.6379 1.412421  1966.724       46.81646 64.64853      -48.4  2137.147       76.78905 1865.901       59.06318 123.6470 2.222824 115.5465 1.829571 8.100502       2.878936 0.21 
1 1 1 0   19 3  o 129.6768 1.482007  2349.855       53.69370 156.9418      -107.7 2446.499       86.23901 2288.675       68.61565 132.2861 2.333344 127.9641 1.919218 4.322037       3.021240 0.51 
1 1 1 0   19 4  o 123.0606 2.316289  2117.273       79.63841 61.66290      13.6   0.000000       0.000000 2117.273       79.63841 ?        ?        123.0606 2.316289 ?              ?        0.21 
1 1 1 0   19 5  o 143.8633 2.052578  2893.289       82.50123 38.28635      93.3   0.000000       0.000000 2893.289       82.50123 ?        ?        143.8633 2.052578 ?              ?        0.16 
1 1 1 0   19 6  o 108.1761 1.501134  1635.424       45.36924 74.67778      130.8  1545.154       87.78046 1668.328       52.99671 105.0384 2.994210 109.2509 1.736253 -4.212509      3.461195 0.24 
1 1 1 0   19 7  o 200.4024 2.282490  5616.653       127.7976 108.3640      -10.4  6080.548       275.2818 5489.206       144.2886 208.1263 4.734126 198.0816 2.607216 10.04469       5.404584 0.61 
1 1 1 0   19 8  o 211.4409 2.386941  6254.056       141.0072 79.96777      -112.6 6296.347       284.3518 6240.265       162.3787 211.7061 4.807416 211.1593 2.752377 0.5468140      5.539569 0.53 
1 1 1 0   19 9  o 74.27448 1.296870  771.0004       26.91206 19.34684      104.4  707.1693       52.76622 793.4421       31.28728 71.03270 2.663525 75.34240 1.486338 -4.309700      3.050174 0.05 
1 1 1 0   19 10 o 16.90438 3.881727  41.68919       17.94563 63.43196      -72.0  41.68919       17.94563 0.000000       0.000000 16.90438 3.881727 ?        ?        ?              ?        0.04 
1 1 1 0   19 11 o 17.55579 3.418607  44.68468       16.16470 45.10909      -22.9  38.71003       18.17186 67.33673       35.38319 16.28624 4.018639 21.48212 5.772517 -5.195883      7.033591 0.03 
1 1 1 0   19 12 o 56.89734 2.034825  453.4276       32.29461 11.12100      158.6  471.8918       41.73334 425.8676       50.98687 58.00012 2.581864 55.01360 3.332879 2.986526       4.215934 0.02 
1 1 1 0   19 13 o 151.9354 2.735250  3233.337       116.1093 43.99588      27.0   3072.740       154.2619 3443.225       176.3531 147.8982 3.736224 156.4942 4.036798 -8.595978      5.500464 0.24 
1 1 1 0   19 14 f 173.9361 3.003418  4241.010       145.9541 23.37403      124.6  4230.030       202.2388 4252.946       210.8510 173.4308 4.173759 173.8526 4.340939 -0.4217224     6.021961 0.14 
1 1 1 0   19 15 o 78.63869 2.171451  866.2815       47.66297 14.39990      -116.5 900.6240       62.91830 820.0338       73.01406 80.10870 2.815543 76.34865 3.431672 3.760048       4.438880 0.04 
1 1 1 0   19 16 o 52.23767 2.766039  383.6628       40.22556 80.12910      -43.6  383.6628       40.22556 0.000000       0.000000 52.23767 2.766039 ?        ?        ?              ?        0.15 
1 1 1 0   19 17 o 69.15574 1.517495  668.9537       29.32016 79.98159      156.8  610.3465       45.77668 709.7220       38.17955 65.93884 2.489274 71.17850 1.921625 -5.239655      3.144698 0.19 
1 1 1 0   19 18 o 15.30709 1.527076  33.10454       6.443711 37.97727      158.5  30.05814       9.011134 36.29239       9.217953 14.46682 2.306857 15.95688 2.120050 -1.490068      3.133082 0.02 
1 1 1 0   19 19 o 41.65117 1.287594  242.8905       14.96563 30.99214      -16.9  233.5053       19.91531 255.0654       22.68295 40.79828 1.751245 42.62719 1.909439 -1.828907      2.590910 0.05 
1 1 1 0   19 20 o 71.02759 1.653359  706.6779       32.80991 40.20043      -113.3 710.6481       36.17424 688.2631       77.90771 71.18321 1.820403 69.51873 4.028395 1.664482       4.420614 0.12 
1 1 1 0   19 21 o 86.24294 1.437245  1041.922       34.63102 35.21754      -25.2  1019.969       46.47855 1069.322       51.92398 85.22968 1.951870 87.22465 2.130679 -1.994965      2.889565 0.15 
1 1 1 0   19 22 f 22.57289 2.213853  72.45656       13.78260 20.54674      -178.3 72.45656       13.78260 0.000000       0.000000 22.57289 2.213853 ?        ?        ?              ?        0.03 
1 1 1 0   19 23 o 10.77683 2.464776  17.08313       7.259640 19.44099      -122.8 18.76237       11.89912 16.08748       9.162450 11.38910 3.446011 10.49434 2.983995 0.8947620      4.558423 0.01 
1 1 1 0   19 25 o 10.97317 2.632318  17.92218       7.966433 20.86632      -5.1   12.86199       13.28963 20.76036       9.952886 10.10370 3.659182 11.77256 3.013542 -1.668862      4.740364 0.01 
1 1 1 0   19 26 o 39.44212 2.053939  222.3753       22.55587 33.47297      -137.9 222.3753       22.55587 0.000000       0.000000 39.44212 2.053939 ?        ?        ?              ?        0.10 
1 1 1 0   19 27 o 25.64735 2.291609  95.46978       16.24796 24.94209      105.4  92.11766       17.91269 111.0311       38.59444 25.05819 2.596155 25.57935 5.559461 -0.5211582     6.135766 0.05 
1 1 1 0   19 28 o 7.870294 3.140027  5.673953       10.40194 13.72144      51.4   -12.85242      22.84896 10.51735       11.68279 8.620772 3.994053 9.128237 3.409244 -0.5074644     5.251228 0.01 
1 1 1 0   19 29 o 10.93353 3.488857  18.61549       12.01884 39.02776      -104.5 0.4548953      23.32251 25.18228       14.02447 9.758778 4.321543 12.49818 3.732060 -2.739404      5.709992 0.04 
1 1 1 0   19 30 o 21.97519 3.501945  77.11449       20.77970 15.24373      100.4  0.000000       0.000000 77.11449       20.77970 ?        ?        21.97519 3.501945 ?              ?        0.03 
1 1 1 0   19 31 o 17.02879 4.433503  51.39057       21.29639 15.73646      -18.5  0.000000       0.000000 51.39057       21.29639 ?        ?        17.02879 4.433503 ?              ?        0.02 
1 1 1 0   20 0  o 380.3963 8.069264  20338.52       857.5928 134.6582      99.0   20338.52       857.5928 0.000000       0.000000 380.3963 8.069264 ?        ?        ?              ?        0.62 
1 1 1 0   20 1  o 259.0714 2.540463  9387.619       183.8837 44.67216      -19.6  10214.80       313.6007 8954.196       227.0032 269.9652 4.157750 252.9267 3.212376 17.03848       5.254165 0.34 
1 1 1 0   20 2  o 180.3687 1.880637  4547.857       94.77129 41.61360      -103.8 4858.078       156.9614 4369.880       118.8883 186.3166 3.015300 176.7647 2.407315 9.551926       3.858393 0.23 
1 1 1 0   20 3  o 84.55548 1.202731  999.0674       28.41326 65.19077      79.1   1099.501       45.57536 935.2139       36.33989 88.68596 1.839350 81.79958 1.590090 6.886375       2.431377 0.20 
1 1 1 0   20 4  o 152.8983 1.859174  3268.287       79.42067 54.61090      36.3   3368.746       162.0814 3236.544       91.10804 155.0488 3.741569 152.1348 2.143470 2.914032       4.312053 0.30 
1 1 1 0   20 5  o 58.19796 1.238416  473.3213       20.13656 39.22344      104.3  563.1765       42.06081 446.6025       22.93583 63.40647 2.378504 56.50887 1.453945 6.897594       2.787693 0.09 
1 1 1 0   20 6  o 109.9185 1.513404  1688.801       46.47683 45.38160      7.7    1727.724       94.45762 1676.367       53.38648 111.0365 3.047694 109.5025 1.745004 1.534035       3.511905 0.19 
1 1 1 0   20 7  o 91.99600 1.602164  1183.110       41.18004 65.25966      34.9   0.000000       0.000000 1183.110       41.18004 ?        ?        91.99600 1.602164 ?              ?        0.23 
1 1 1 0   20 8  o 134.8386 1.709169  2541.996       64.38879 42.13586      122.8  2518.921       128.4411 2549.741       74.41485 134.0108 3.433295 135.0251 1.972579 -1.014221      3.959619 0.22 
1 1 1 0   20 9  o 51.46234 1.217774  370.1315       17.50924 77.71773      25.3   438.8537       37.52097 351.0002       19.79695 55.94846 2.405976 50.09076 1.416009 5.857704       2.791738 0.16 
1 1 1 0   20 10 o 127.2279 2.437751  2265.647       86.65280 64.15688      -167.6 2278.296       119.3765 2251.560       125.9812 127.4279 3.355998 126.6421 3.564093 0.7857971      4.895455 0.30 
1 1 1 0   20 11 o 57.60250 2.010073  464.7283       32.29966 19.37485      63.1   444.2009       41.05931 498.0550       52.31662 56.26208 2.619260 59.52431 3.157115 -3.262234      4.102182 0.05 
1 1 1 0   20 12 o 53.79256 2.607250  406.1974       39.06794 43.12815      61.3   406.1974       39.06794 0.000000       0.000000 53.79256 2.607250 ?        ?        ?              ?        0.09 
1 1 1 0   20 13 o 39.10503 4.067533  217.3261       43.79144 71.02810      -168.5 0.000000       0.000000 217.3261       43.79144 ?        ?        39.10503 4.067533 ?              ?        0.10 
1 1 1 0   20 14 o 62.00853 2.126345  538.8496       36.78349 18.33366      -113.0 538.9230       46.87019 538.7320       59.35160 61.95080 2.714529 61.84185 3.448759 0.1089516      4.388919 0.04 
1 1 1 0   20 15 o 119.6189 2.452627  2004.871       81.96757 51.61864      0.3    1982.289       109.3331 2033.852       123.8607 118.7542 3.298470 120.1964 3.692723 -1.442215      4.951374 0.22 
1 1 1 0   20 16 o 42.16296 2.449059  250.0245       28.72552 29.75735      165.5  238.5240       34.01353 278.6281       53.64192 41.11027 2.981620 44.20387 4.401880 -3.093605      5.316635 0.05 
1 1 1 0   20 17 o 78.18273 2.238654  857.3581       48.84963 23.82549      -17.9  862.4296       62.87411 849.6344       77.59200 78.31068 2.878589 77.58360 3.589341 0.7270889      4.601048 0.07 
1 1 1 0   20 18 o 44.16543 4.635258  279.9650       56.34491 35.03660      88.2   0.000000       0.000000 279.9650       56.34491 ?        ?        44.16543 4.635258 ?              ?        0.06 
1 1 1 0   20 19 o 43.54251 1.319483  265.5502       16.03344 38.98761      -43.1  261.5698       16.67961 313.9580       58.16718 43.20900 1.383442 46.73865 4.510380 -3.529648      4.717780 0.07 
1 1 1 0   20 20 o 14.75272 1.478241  30.79292       6.010964 40.91490      117.7  30.31803       8.459019 31.27730       8.543180 14.53507 2.147598 14.77055 2.131818 -0.2354746     3.026024 0.03 
1 1 1 0   20 21 o 9.957225 1.925856  14.40500       5.163858 14.54527      -69.3  11.94934       7.604962 16.50578       7.034009 9.148051 2.752076 10.60931 2.425960 -1.461262      3.668679 0.01 
1 1 1 0   20 22 o 29.43676 1.664299  122.1404       13.63200 33.25797      -77.0  117.5051       26.41382 123.8232       15.91533 28.47378 3.386556 29.59327 1.935539 -1.119492      3.900651 0.06 
1 1 1 0   20 23 o 29.95206 1.331685  126.1644       11.11609 24.96216      123.2  120.0747       14.25623 135.6092       17.75422 29.14579 1.758911 30.91366 2.067494 -1.767868      2.714461 0.05 
1 1 1 0   20 24 o 30.42439 1.450999  130.5513       12.29833 32.80747      -24.5  104.0019       16.10138 167.7307       19.05401 26.98527 2.153481 34.35700 1.993562 -7.371731      2.934582 0.07 
1 1 1 0   20 25 f 20.76323 1.667273  61.37132       9.590681 31.51715      -154.2 56.65025       13.88110 65.68346       13.26632 19.68435 2.586539 21.32335 2.261242 -1.639000      3.435607 0.05 
1 1 1 0   20 26 o 17.00222 4.032073  45.65202       18.86129 11.96749      113.7  50.56938       21.75110 30.74649       37.86942 17.74521 4.407217 15.09474 6.001502 2.650476       7.445910 0.02 
1 1 1 0   20 27 o 15.70562 2.251789  36.33800       9.598538 29.19419      32.9   31.53655       14.95891 39.69850       12.51457 14.08224 3.739590 16.18635 2.872498 -2.104116      4.715483 0.04 
1 1 1 0   20 28 o 23.81343 2.554044  84.45720       16.72747 13.57472      -113.0 84.45720       16.72747 0.000000       0.000000 23.81343 2.554044 ?        ?        ?              ?        0.03 
1 1 1 0   20 29 o 20.21735 3.479410  65.25513       18.94475 15.45511      -151.2 0.000000       0.000000 65.25513       18.94475 ?        ?        20.21735 3.479410 ?              ?        0.03 
1 1 1 0   20 30 o 19.33257 3.698640  61.56937       19.24993 8.561982      52.7   0.000000       0.000000 61.56937       19.24993 ?        ?        19.33257 3.698640 ?              ?        0.01 
1 1 1 0   21 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   21 1  o 157.9719 1.568903  3488.376       69.24474 25.83962      -58.3  3917.749       129.1097 3314.999       82.04241 167.2977 2.762218 153.9722 1.907152 13.32545       3.356647 0.16 
1 1 1 0   21 2  o 154.3877 1.866285  3332.837       80.50105 103.1926      115.2  3592.801       119.7517 3118.503       108.7353 160.2166 2.675244 149.2743 2.607203 10.94231       3.735564 0.54 
1 1 1 0   21 3  o 116.1154 1.575510  1884.777       51.11188 85.57727      -133.3 1921.178       101.3909 1872.375       59.18185 117.0746 3.102475 115.7188 1.830517 1.355797       3.602241 0.37 
1 1 1 0   21 4  o 192.7677 1.973966  5196.755       106.3126 54.88997      121.7  5204.216       167.2175 5191.694       137.7330 192.7483 3.105134 192.6009 2.559581 0.1473236      4.024092 0.40 
1 1 1 0   21 5  o 14.04305 2.078075  28.17934       7.907492 33.30053      7.3    18.72671       15.42810 31.54724       9.209061 11.89495 3.963508 14.84323 2.294561 -2.948282      4.579782 0.02 
1 1 1 0   21 6  o 62.64161 1.260015  548.4229       22.05208 51.82659      -45.5  580.7458       44.28537 537.7656       25.42896 64.37034 2.466995 62.02466 1.467416 2.345676       2.870431 0.13 
1 1 1 0   21 7  o 104.7409 1.483509  1533.617       43.41275 65.64769      -179.3 1527.585       86.60718 1535.642       50.17096 104.3829 2.972735 104.7978 1.713521 -0.4148865     3.431225 0.26 
1 1 1 0   21 8  o 94.56738 1.635257  1250.419       43.20541 57.76949      96.3   0.000000       0.000000 1250.419       43.20541 ?        ?        94.56738 1.635257 ?              ?        0.22 
1 1 1 0   21 9  o 93.42138 2.117991  1221.128       55.28168 68.18910      166.8  1219.165       74.32227 1223.558       82.70865 93.24259 2.856316 93.36884 3.175196 -0.1262436     4.270879 0.26 
1 1 1 0   21 10 o 88.24153 1.384550  1088.529       34.13443 57.95697      -98.5  1185.936       72.17410 1060.464       38.74106 91.95889 2.812468 87.08641 1.592247 4.872482       3.231907 0.20 
1 1 1 0   21 11 o 80.10102 2.084517  898.4717       46.61065 29.18354      50.7   888.9747       60.91019 911.8913       72.40485 79.60605 2.742725 80.56327 3.223275 -0.9572220     4.232262 0.09 
1 1 1 0   21 12 o 57.46519 2.078291  462.7705       33.31242 42.68728      170.8  428.5412       41.23532 527.0827       56.52185 55.23659 2.679969 61.19124 3.318520 -5.954655      4.265537 0.09 
1 1 1 0   21 13 o 120.4785 3.295148  2039.581       110.8121 87.40574      -78.9  2039.581       110.8121 0.000000       0.000000 120.4785 3.295148 ?        ?        ?              ?        0.37 
1 1 1 0   21 14 o 135.0370 2.605190  2556.464       98.28861 57.73005      131.0  2517.011       131.2918 2606.768       148.2503 133.7497 3.516502 136.0020 3.905613 -2.252350      5.255435 0.29 
1 1 1 0   21 15 o 33.35152 2.673614  157.0433       24.70444 34.66206      -143.3 162.3453       28.84411 142.4460       47.86025 33.85569 3.083193 31.16620 5.706658 2.689487       6.486295 0.04 
1 1 1 0   21 16 o 33.37553 2.765287  157.4640       25.55447 6.008713      143.3  176.4390       30.10896 108.5867       48.32342 35.29459 3.084309 26.97826 6.490434 8.316332       7.186007 0.01 
1 1 1 0   21 17 f 54.22830 2.338814  413.3777       35.35170 39.12957      56.6   423.9579       43.31014 392.2565       61.19330 54.83955 2.836372 52.45347 4.210949 2.386078       5.077116 0.09 
1 1 1 0   21 18 f 11.69531 4.444129  13.96321       20.04376 24.83749      -59.7  14.62654       21.98040 10.68870       48.83613 12.13365 4.643398 15.88917 6.624189 -3.755519      8.089562 0.01 
1 1 1 0   21 19 o 45.61615 2.406650  293.6517       30.56350 50.64217      42.6   290.6594       36.14225 301.1628       57.26224 45.28575 2.871342 45.61614 4.553816 -0.3303947     5.383479 0.12 
1 1 1 0   21 20 o 13.36694 5.918921  -9.647905      43.74239 16.96259      -140.6 0.000000       0.000000 -9.647905      43.74239 ?        ?        13.36694 5.918921 ?              ?        0.01 
1 1 1 0   21 21 o 67.42269 2.814834  646.6312       52.90703 54.86508      -174.8 646.6312       52.90703 0.000000       0.000000 67.42269 2.814834 ?        ?        ?              ?        0.23 
1 1 1 0   21 22 o 8.658601 1.849522  10.96387       4.338275 30.68557      70.2   5.276261       6.640002 15.20006       5.730484 6.920698 2.573056 10.19287 2.082688 -3.272170      3.310318 0.02 
1 1 1 0   21 23 o 35.53711 2.100695  179.6509       20.76415 14.91076      -65.4  179.6509       20.76415 0.000000       0.000000 35.53711 2.100695 ?        ?        ?              ?        0.04 
1 1 1 0   21 24 o 5.343469 2.118331  2.249231       4.704927 20.64052      -169.0 -3.722182      7.358509 6.378561       6.119149 5.225721 2.361849 7.073687 2.491710 -1.847966      3.433213 0.01 
1 1 1 0   21 25 o 5.030581 2.349701  -7.404368      8.163264 12.76517      46.6   -7.404368      8.163264 0.000000       0.000000 5.030581 2.349701 ?        ?        ?              ?        0.00 
1 1 1 0   21 26 o 44.52239 1.882135  284.0566       23.35927 6.372033      146.4  284.0566       23.35927 0.000000       0.000000 44.52239 1.882135 ?        ?        ?              ?        0.02 
1 1 1 0   21 27 o 16.27233 1.940445  38.64270       8.648271 16.90798      -3.8   35.23275       12.86914 41.45081       11.67838 15.02582 3.165579 16.59325 2.604769 -1.567426      4.099476 0.02 
1 1 1 0   21 29 o 18.55492 3.536609  55.93570       17.66490 29.35780      -155.8 0.000000       0.000000 55.93570       17.66490 ?        ?        18.55492 3.536609 ?              ?        0.05 
1 1 1 0   21 30 f 33.55908 2.720182  172.5623       25.28616 21.80792      48.9   0.000000       0.000000 172.5623       25.28616 ?        ?        33.55908 2.720182 ?              ?        0.07 
1 1 1 0   22 0  o 149.6258 3.606273  3133.851       150.7565 135.5319      -19.7  3133.851       150.7565 0.000000       0.000000 149.6258 3.606273 ?        ?        ?              ?        0.40 
1 1 1 0   22 1  o 108.5848 1.256615  1647.913       38.12256 101.4325      152.1  1666.101       63.25964 1637.542       47.77168 109.1356 2.074672 108.2269 1.579881 0.9086609      2.607736 0.42 
1 1 1 0   22 2  o 43.32698 1.330369  262.6333       16.08520 19.62814      104.9  277.6733       27.97466 255.2049       19.66023 44.49083 2.257906 42.69163 1.651410 1.799198       2.797372 0.04 
1 1 1 0   22 3  o 16.14043 3.153865  37.76433       13.71212 78.01154      -17.7  0.000000       0.000000 37.76433       13.71212 ?        ?        16.14043 3.153865 ?              ?        0.05 
1 1 1 0   22 4  o 115.9847 1.389108  1880.446       45.01398 50.31993      -121.0 1863.899       69.37807 1892.476       59.15571 115.4215 2.151417 116.3284 1.820120 -0.9068680     2.818055 0.24 
1 1 1 0   22 5  f 30.17541 1.360214  127.5392       11.43808 26.90293      -82.9  144.8905       21.48453 120.6759       13.51219 32.08307 2.414559 29.33097 1.655600 2.752108       2.927645 0.03 
1 1 1 0   22 6  o 142.3432 1.777606  2833.637       70.69409 23.15273      -157.7 3024.997       148.3024 2777.368       80.41900 146.8118 3.615566 140.8974 2.042889 5.914398       4.152796 0.14 
1 1 1 0   22 7  o 102.3831 1.476016  1465.502       42.22113 45.09715      50.2   1501.804       85.25903 1453.707       48.59857 103.4770 2.952093 101.9564 1.706074 1.520508       3.409625 0.20 
1 1 1 0   22 8  o 91.73386 2.093329  1177.553       53.65100 24.23050      -62.1  1154.426       71.31738 1207.707       81.43282 90.72262 2.817056 92.74873 3.147098 -2.026115      4.223746 0.10 
1 1 1 0   22 9  o 49.35009 1.240543  340.6459       17.09096 38.92795      -23.6  332.8642       34.04146 343.2685       19.76219 48.68703 2.511041 49.52964 1.429597 -0.8426018     2.889477 0.08 
1 1 1 0   22 10 o 45.27571 1.449593  286.9142       18.31311 80.48241      99.0   0.000000       0.000000 286.9142       18.31311 ?        ?        45.27571 1.449593 ?              ?        0.14 
1 1 1 0   22 11 o 65.24075 2.060331  596.3676       37.50782 80.09788      -46.4  557.8292       46.60107 667.2562       63.20295 63.03242 2.652117 68.85940 3.294770 -5.826977      4.229567 0.21 
1 1 1 0   22 12 o 23.60962 2.985678  79.45004       19.25475 43.92119      130.0  69.51381       21.60169 117.8679       42.47600 21.94538 3.651425 28.35346 5.560782 -6.408083      6.652458 0.04 
1 1 1 0   22 13 o 72.64330 2.158902  739.7750       43.76805 15.85715      -123.7 733.7144       54.91520 750.3290       72.46799 72.26965 2.724609 72.94021 3.566870 -0.6705627     4.488436 0.05 
1 1 1 0   22 14 o 14.08016 4.498585  27.48087       19.97751 45.51659      87.1   27.48087       19.97751 0.000000       0.000000 14.08016 4.498585 ?        ?        ?              ?        0.02 
1 1 1 0   22 15 o 119.2409 3.316485  2003.296       110.3804 45.18362      -74.7  2003.296       110.3804 0.000000       0.000000 119.2409 3.316485 ?        ?        ?              ?        0.22 
1 1 1 0   22 16 o 64.64739 2.257484  587.0573       40.71172 23.81069      21.9   590.4854       49.82732 580.1729       70.61164 64.74810 2.760754 63.89890 3.974917 0.8492050      4.839600 0.07 
1 1 1 0   22 17 o 31.27786 2.888826  138.9854       24.95954 25.67956      42.6   145.8453       28.66010 117.4478       50.78302 31.97716 3.253190 27.84172 6.624945 4.135443       7.380592 0.04 
1 1 1 0   22 18 o 55.17403 2.306762  428.9838       35.48046 27.49359      24.1   421.6662       42.84031 444.9648       63.30949 54.58374 2.818721 55.68159 4.098264 -1.097858      4.974028 0.08 
1 1 1 0   22 19 o 18.12642 4.024560  48.92619       19.85050 23.98296      -102.8 27.06073       21.77495 156.4825       48.29428 14.01823 4.709340 32.23635 5.563126 -18.21811      7.288776 0.03 
1 1 1 0   22 20 o 66.00825 2.283901  616.0655       42.05635 20.42422      67.6   677.7596       53.55079 516.7702       67.93730 69.03999 2.781920 59.64724 4.101654 9.392742       4.956072 0.09 
1 1 1 0   22 21 f 32.99041 5.554552  167.5970       49.38047 6.675560      179.5  0.000000       0.000000 167.5970       49.38047 ?        ?        32.99041 5.554552 ?              ?        0.02 
1 1 1 0   22 22 o 26.48372 3.080827  102.2720       22.37087 31.83816      -133.9 116.1683       25.46858 55.34369       46.80303 28.16350 3.299198 19.09371 6.873353 9.069790       7.624152 0.06 
1 1 1 0   22 23 o 19.50723 1.846787  54.38718       9.945370 6.470401      -117.4 54.38718       9.945370 0.000000       0.000000 19.50723 1.846787 ?        ?        ?              ?        0.01 
1 1 1 0   22 24 o 33.13123 1.329279  155.0613       12.27953 9.886204      -29.6  157.2892       12.81005 129.8228       43.11601 33.35513 1.377568 27.75793 5.748876 5.597202       5.911622 0.03 
1 1 1 0   22 25 o 18.34537 1.383207  47.86718       7.037421 17.05839      134.0  35.81112       9.343815 63.67065       10.69788 15.62523 2.201292 21.04101 1.838226 -5.415778      2.867884 0.03 
1 1 1 0   22 26 o 8.521571 2.302010  10.93942       5.609057 11.23084      -26.9  2.475567       8.864148 16.59165       7.243742 6.801404 2.827744 10.43614 2.514291 -3.634733      3.783887 0.01 
1 1 1 0   22 27 o 17.80538 2.680122  48.14404       12.91965 23.11418      -38.6  0.000000       0.000000 48.14404       12.91965 ?        ?        17.80538 2.680122 ?              ?        0.04 
1 1 1 0   22 29 o 27.65730 2.658412  117.0849       20.28930 10.17972      70.2   0.000000       0.000000 117.0849       20.28930 ?        ?        27.65730 2.658412 ?              ?        0.03 
1 1 1 0   23 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   23 1  o 231.0704 2.113738  7471.237       136.4603 20.66527      28.9   8283.021       257.4750 7154.142       160.9199 242.8516 3.794750 226.0285 2.548214 16.82317       4.570943 0.21 
1 1 1 0   23 2  o 45.75878 1.992455  293.4918       25.41157 14.07335      -172.8 0.000000       0.000000 293.4918       25.41157 ?        ?        45.75878 1.992455 ?              ?        0.03 
1 1 1 0   23 3  o 77.00005 1.329389  828.8095       28.59920 31.56328      145.8  949.7469       40.53298 708.9120       40.35833 82.40578 1.760516 71.15228 2.032257 11.25350       2.688771 0.11 
1 1 1 0   23 4  o 187.5849 2.514746  4927.679       131.7962 42.78598      -3.2   5354.855       244.1417 4751.992       156.5702 195.0278 4.480585 184.1057 3.043905 10.92210       5.416733 0.35 
1 1 1 0   23 5  o 75.73207 1.482790  801.9077       31.37404 33.46870      -125.6 774.7734       53.65107 816.0089       38.67645 74.32800 2.587486 76.37836 1.812448 -2.050354      3.159122 0.12 
1 1 1 0   23 6  o 17.13711 3.169844  42.49931       14.61814 48.37383      99.1   50.13015       16.62359 16.47325       30.70032 18.62573 3.316059 13.91545 5.443201 4.710279       6.373749 0.04 
1 1 1 0   23 7  f 69.05930 1.303825  666.7201       25.15663 36.44637      -131.0 703.9228       50.40606 654.3799       29.03058 70.84100 2.550920 68.40826 1.518925 2.432739       2.968893 0.11 
1 1 1 0   23 8  o 167.7443 2.001798  3937.907       93.81644 27.92570      120.0  4037.148       191.4322 3906.538       107.6272 169.3716 4.045418 167.0253 2.306371 2.346344       4.656690 0.19 
1 1 1 0   23 9  o 68.39931 1.310796  654.0994       25.04943 68.72834      -5.5   669.1659       49.99608 649.0496       28.94445 69.05087 2.596152 68.12502 1.520715 0.9258423      3.008751 0.19 
1 1 1 0   23 10 o 89.00486 1.404987  1107.771       34.93790 50.17705      92.1   1122.724       70.32476 1102.871       40.25750 89.42233 2.818345 88.79272 1.622776 0.6296082      3.252149 0.18 
1 1 1 0   23 11 o 73.29208 3.387420  756.8220       69.17686 42.46444      -171.1 0.000000       0.000000 756.8220       69.17686 ?        ?        73.29208 3.387420 ?              ?        0.13 
1 1 1 0   23 12 o 31.76605 2.561888  142.4477       22.54434 27.61730      77.0   138.4165       26.08069 154.3627       44.83831 31.24518 3.025431 32.61080 5.087248 -1.365614      5.918896 0.04 
1 1 1 0   23 13 o 37.34854 2.478427  196.5394       25.71561 34.72193      130.7  206.8227       29.45803 163.6057       52.71792 38.27723 2.773371 33.37035 5.868547 4.906883       6.490873 0.05 
1 1 1 0   23 14 o 88.55249 2.263507  1100.457       55.95480 45.53431      -62.2  1163.020       73.92758 1016.544       85.61720 90.90099 2.914666 84.80225 3.621965 6.098740       4.649076 0.17 
1 1 1 0   23 15 o 11.30176 4.325865  12.52192       19.07938 27.20728      87.7   8.190789       20.99522 33.05725       45.71624 11.03794 4.441442 17.60516 6.706502 -6.567226      8.043854 0.01 
1 1 1 0   23 16 o 32.21730 3.209625  148.0415       28.50650 14.76393      -165.6 148.0415       28.50650 0.000000       0.000000 32.21730 3.209625 ?        ?        ?              ?        0.02 
1 1 1 0   23 17 o 30.33477 2.916782  131.2254       24.41606 27.08854      -14.5  135.4946       27.29425 114.1249       54.62590 30.76057 3.223723 27.14233 7.117284 3.618238       7.813330 0.05 
1 1 1 0   23 18 o 25.05924 3.157410  90.60237       21.61629 45.61596      177.6  105.1683       24.29994 35.36802       47.31959 26.99196 3.290159 17.66283 6.799295 9.329130       7.553513 0.07 
1 1 1 0   23 19 o 11.05349 4.145441  13.68436       17.31001 38.62729      -92.6  22.05727       18.77302 -33.84024      44.72552 12.75828 4.371730 11.91443 5.543249 0.8438559      7.059719 0.03 
1 1 1 0   23 20 o 46.05649 2.434948  301.7744       31.22091 43.35411      101.2  348.3329       37.61191 198.6109       55.98719 49.37592 2.737172 35.81124 5.793491 13.56468       6.407547 0.15 
1 1 1 0   23 21 o 32.12656 2.813198  148.9927       24.99627 19.42996      -160.5 172.6387       29.12654 82.90095       48.69500 34.50343 3.052924 22.34313 7.009169 12.16031       7.645181 0.05 
1 1 1 0   23 22 o 25.47536 3.135589  95.62856       21.84742 19.98424      8.1    117.5624       25.23377 29.96350       43.66087 28.22427 3.259826 15.92344 6.405707 12.30083       7.187458 0.04 
1 1 1 0   23 23 o 10.02099 4.745678  -30.72739      35.39068 7.037724      96.8   0.000000       0.000000 -30.72739      35.39068 ?        ?        10.02099 4.745678 ?              ?        0.00 
1 1 1 0   23 24 o 17.13352 3.979403  46.74363       18.68357 14.74798      93.3   60.72910       22.04082 11.03627       35.21828 19.47969 4.175301 12.74303 5.480683 6.736655       6.889923 0.02 
1 1 1 0   23 25 o 9.204656 4.371553  -25.20830      30.44986 15.33178      -81.8  0.000000       0.000000 -25.20830      30.44986 ?        ?        9.204656 4.371553 ?              ?        0.01 
1 1 1 0   23 27 o 14.83508 2.720629  34.06940       10.86096 0.4572233     -101.3 0.000000       0.000000 34.06940       10.86096 ?        ?        14.83508 2.720629 ?              ?        0.00 
1 1 1 0   23 28 o 15.40929 2.969978  37.67878       12.32277 9.132108      -14.5  0.000000       0.000000 37.67878       12.32277 ?        ?        15.40929 2.969978 ?              ?        0.01 
1 1 1 0   24 0  o 107.3062 1.813043  1609.681       54.35555 99.90177      -102.6 2035.761       102.7233 1443.988       64.05839 120.5582 3.052185 101.6136 2.256386 18.94460       3.795670 0.24 
1 1 1 0   24 1  o 105.6468 1.397885  1560.495       41.26091 56.02146      86.3   1798.956       93.30585 1502.529       46.00335 113.2278 2.951993 103.6532 1.588531 9.574593       3.352268 0.26 
1 1 1 0   24 2  o 158.3936 1.583620  3508.597       70.08088 30.97324      2.5    3898.706       128.8717 3344.793       83.50790 166.7795 2.765695 154.6104 1.933206 12.16910       3.374367 0.22 
1 1 1 0   24 3  o 22.95756 2.268630  74.50989       14.36123 58.02308      -95.5  0.000000       0.000000 74.50989       14.36123 ?        ?        22.95756 2.268630 ?              ?        0.06 
1 1 1 0   24 4  o 146.6176 1.823220  3007.546       74.68546 64.51927      105.5  3130.031       152.1403 2968.659       85.72546 149.2336 3.648940 145.6296 2.106926 3.604019       4.213538 0.38 
1 1 1 0   24 5  o 193.2045 3.189965  5239.532       172.1924 64.39020      -3.2   5318.570       243.1878 5160.063       243.8472 194.2055 4.481975 191.2569 4.563415 2.948669       6.396316 0.48 
1 1 1 0   24 6  o 182.4593 2.442502  4664.216       124.5121 41.56499      -117.8 4953.813       228.2684 4541.558       148.5586 187.4432 4.358783 179.9227 2.955298 7.520584       5.266191 0.31 
1 1 1 0   24 7  o 192.7254 2.229531  5201.954       120.0503 70.46343      -54.7  5314.751       243.8466 5165.868       137.9231 194.0466 4.497797 191.9751 2.571470 2.071487       5.180988 0.51 
1 1 1 0   24 8  o 91.63107 1.424940  1174.201       36.47960 43.29444      -168.1 1215.155       73.45713 1160.795       42.02848 93.02296 2.829686 91.08936 1.651449 1.933609       3.276340 0.17 
1 1 1 0   24 9  o 112.1148 1.562132  1758.421       48.93183 22.04659      61.3   1865.605       101.4609 1725.935       55.85691 115.1877 3.155666 111.0486 1.800334 4.139153       3.633102 0.11 
1 1 1 0   24 10 o 41.27394 1.540716  238.6632       17.73561 30.66861      54.0   0.000000       0.000000 238.6632       17.73561 ?        ?        41.27394 1.540716 ?              ?        0.06 
1 1 1 0   24 11 o 25.82814 2.897266  94.89011       20.54704 37.98086      -125.1 108.3384       23.17758 45.52773       44.40504 27.59304 3.057735 18.92816 6.708176 8.664879       7.372202 0.04 
1 1 1 0   24 12 o 56.02040 2.154255  440.5698       33.65458 27.36780      -76.5  418.2287       40.80123 488.1244       59.52737 54.50383 2.687676 58.71031 3.647046 -4.206486      4.530403 0.07 
1 1 1 0   24 13 o 19.05558 6.693849  47.38015       44.14019 6.377481      87.6   0.000000       0.000000 47.38015       44.14019 ?        ?        19.05558 6.693849 ?              ?        0.01 
1 1 1 0   24 14 o 60.64917 2.257588  517.1652       38.18755 22.29880      173.9  546.5619       46.51924 456.4231       66.86961 62.27060 2.680135 56.49580 4.268013 5.774799       5.039748 0.07 
1 1 1 0   24 15 o 57.25178 2.263022  461.4426       36.12703 43.33433      -103.2 447.4474       42.76261 496.3362       67.52223 56.27708 2.727830 58.86355 4.131968 -2.586475      4.951183 0.13 
1 1 1 0   24 16 o 32.97934 2.748914  154.7037       25.09863 19.15023      13.9   177.7376       28.54336 76.17873       52.70179 35.32668 2.917955 22.56409 7.315725 12.76259       7.876185 0.04 
1 1 1 0   24 17 o 61.45523 2.276923  533.4631       39.02711 37.24342      -167.0 561.0757       48.01774 479.7217       66.98872 62.87413 2.740078 57.51437 4.197737 5.359768       5.012886 0.15 
1 1 1 0   24 18 o 58.38250 2.736894  485.2599       44.51855 15.17991      -31.3  485.2599       44.51855 0.000000       0.000000 58.38250 2.736894 ?        ?        ?              ?        0.06 
1 1 1 0   24 19 o 25.12477 3.050832  91.65011       20.97731 17.48055      139.7  90.97906       23.23566 94.60753       48.77916 24.91018 3.429543 24.08714 6.896874 0.8230400      7.702509 0.03 
1 1 1 0   24 20 o 34.38821 2.627953  169.9790       25.05737 30.64582      -39.4  173.7654       28.35087 156.4634       53.56352 34.64329 2.957369 30.97528 6.401094 3.668009       7.051244 0.09 
1 1 1 0   24 21 o 9.793572 3.895647  8.691489       15.96340 15.60290      76.2   12.88679       17.38008 -13.94096      40.36789 10.73781 4.123994 11.99728 5.465452 -1.259480      6.846787 0.01 
1 1 1 0   24 22 o 18.53428 3.813714  53.31920       19.08946 21.65709      150.5  55.19091       21.65982 46.80724       40.40094 18.66364 4.249392 17.07506 6.347171 1.588579       7.638319 0.04 
1 1 1 0   24 23 o 36.02516 2.582452  190.0377       25.82013 8.377666      40.0   185.6057       31.35489 199.3748       45.51045 35.15396 3.228443 35.08461 4.765954 0.6935120E-01  5.756489 0.03 
1 1 1 0   24 24 o 11.51514 5.131825  2.112150       33.41821 25.88367      -152.5 0.000000       0.000000 2.112150       33.41821 ?        ?        11.51514 5.131825 ?              ?        0.03 
1 1 1 0   24 25 o 12.48195 5.162919  20.28123       29.33816 11.69412      36.5   0.000000       0.000000 20.28123       29.33816 ?        ?        12.48195 5.162919 ?              ?        0.01 
1 1 1 0   24 26 o 10.64625 4.699850  6.027076       27.37749 9.048108      155.4  0.000000       0.000000 6.027076       27.37749 ?        ?        10.64625 4.699850 ?              ?        0.01 
1 1 1 0   25 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   25 1  o 80.57725 1.228916  907.7089       27.66594 92.94195      -22.8  923.4418       40.63765 894.1176       37.77058 81.23679 1.790462 79.94371 1.691058 1.293076       2.462809 0.33 
1 1 1 0   25 2  o 176.0568 1.708564  4336.641       84.04171 11.68003      98.6   4531.146       147.3968 4242.948       102.2997 179.6926 2.935939 174.0757 2.103417 5.616928       3.611662 0.10 
1 1 1 0   25 3  o 134.9665 2.071276  2550.522       78.10426 47.18857      11.7   2881.768       138.0978 2394.734       94.70640 143.1719 3.452378 130.6946 2.593647 12.47731       4.318092 0.28 
1 1 1 0   25 4  o 60.76857 1.321489  516.3613       22.43641 31.15289      160.2  543.8882       42.03230 505.3926       26.53259 62.25072 2.421346 60.08654 1.581865 2.164177       2.892268 0.09 
1 1 1 0   25 5  o 42.59945 1.498328  254.1410       17.80513 50.20383      -85.1  247.6907       28.48618 258.2768       22.80986 41.96719 2.440003 42.91215 1.907296 -0.9449539     3.096997 0.10 
1 1 1 0   25 6  o 115.1812 1.590298  1856.080       51.17653 31.30254      99.2   2094.963       109.1115 1788.707       57.94560 122.0480 3.202613 113.0433 1.834699 9.004669       3.690915 0.17 
1 1 1 0   25 7  o 138.9875 1.771479  2703.861       68.78956 47.92929      92.7   2746.177       137.6017 2689.762       79.42698 139.6214 3.530284 138.5784 2.051454 1.043045       4.083059 0.30 
1 1 1 0   25 8  o 117.8490 1.811531  1944.416       59.64615 17.24859      -32.7  1897.880       102.8464 1968.001       73.21696 116.1238 3.172956 118.4976 2.211522 -2.373795      3.867619 0.09 
1 1 1 0   25 9  o 66.52320 1.323202  618.9861       24.59293 34.80381      -176.4 685.2075       50.14437 598.0129       28.21993 69.82061 2.574971 65.37134 1.545104 4.449272       3.002969 0.11 
1 1 1 0   25 10 o 72.25282 1.346090  730.2920       27.17312 41.56969      -15.5  723.7839       53.41810 732.5639       31.56174 71.73470 2.669973 72.34769 1.561441 -0.6129913     3.093033 0.14 
1 1 1 0   25 11 o 33.46852 2.522432  158.2082       23.41308 21.99752      -52.8  155.0311       27.15011 167.4252       46.24344 33.05840 2.971199 33.91053 5.033464 -0.8521233     5.844979 0.04 
1 1 1 0   25 12 o 42.41001 2.418381  253.4948       28.53645 27.74544      118.5  264.8782       33.10436 220.5727       56.29791 43.29968 2.750684 38.87337 5.323249 4.426311       5.991931 0.06 
1 1 1 0   25 13 o 62.38884 2.189766  547.3629       38.11023 9.559115      -92.1  570.4333       46.98972 503.0203       65.14573 63.59484 2.650472 59.35956 3.950601 4.235283       4.757336 0.03 
1 1 1 0   25 14 o 25.15539 2.994322  90.69543       20.63204 16.41413      -165.0 100.9478       23.01196 48.67876       46.58566 26.51955 3.168438 19.18163 6.863142 7.337921       7.559215 0.02 
1 1 1 0   25 15 o 36.87101 5.100475  201.4755       51.13634 7.253536      34.3   0.000000       0.000000 201.4755       51.13634 ?        ?        36.87101 5.100475 ?              ?        0.02 
1 1 1 0   25 16 o 9.353669 3.828636  4.935283       15.91403 7.381076      125.9  9.120822       17.06263 -23.05032      44.12022 10.25995 4.044479 12.46364 5.691672 -2.203694      6.982331 0.00 
1 1 1 0   25 17 o 32.10870 2.675856  147.4869       23.78669 24.24984      21.8   142.1596       26.69762 167.9981       52.38562 31.39911 3.083003 32.92140 5.912680 -1.522284      6.668185 0.06 
1 1 1 0   25 18 o 47.12542 2.362877  316.0374       31.01126 21.19444      118.7  318.7323       36.08197 308.4198       60.66469 47.17416 2.749551 45.23774 4.876777 1.936420       5.598480 0.08 
1 1 1 0   25 19 o 36.34040 2.546538  189.6064       25.69171 18.36431      134.9  205.8678       29.21144 134.0623       53.98748 37.77447 2.787493 28.18876 6.909462 9.585714       7.450556 0.06 
1 1 1 0   25 20 o 27.36083 3.263740  110.8211       24.45779 41.43852      -23.1  110.8211       24.45779 0.000000       0.000000 27.36083 3.263740 ?        ?        ?              ?        0.10 
1 1 1 0   25 21 o 27.36244 2.936775  110.6846       22.10012 28.17802      111.5  120.1023       25.69257 83.89400       43.33370 28.31046 3.310698 21.57542 6.586017 6.735041       7.371318 0.07 
1 1 1 0   25 22 o 30.03524 2.906279  134.1295       24.08381 10.07464      -117.2 199.3748       30.19739 20.09025       39.92292 36.61110 2.977894 13.99046 5.920164 22.62064       6.626930 0.03 
1 1 1 0   25 23 o 7.056923 3.335511  -16.06199      17.32413 6.604593      -82.9  -0.6179854     20.41338 -55.82111      32.75316 9.185553 4.056516 8.166058 4.024834 1.019495       5.714421 0.00 
1 1 1 0   25 24 o 17.00566 5.788527  55.97390       32.90207 8.521362      29.0   0.000000       0.000000 55.97390       32.90207 ?        ?        17.00566 5.788527 ?              ?        0.02 
1 1 1 0   25 25 o 11.44699 4.859477  14.68384       27.04459 4.753276      -131.0 0.000000       0.000000 14.68384       27.04459 ?        ?        11.44699 4.859477 ?              ?        0.01 
1 1 1 0   26 0  o 83.11272 1.643746  965.8024       38.16919 65.80103      -116.1 851.7351       55.62512 1067.303       52.47157 77.96139 2.557223 87.34435 2.150198 -9.382965      3.341069 0.13 
1 1 1 0   26 1  o 25.64895 1.368025  92.27128       9.767885 41.81509      7.1    110.8660       11.82982 52.43233       17.31558 28.11051 1.511818 19.02600 3.381353 9.084513       3.703936 0.05 
1 1 1 0   26 2  o 57.09851 1.349883  455.9740       21.53435 34.72617      170.7  462.2507       25.78407 441.4995       39.15510 57.45369 1.607866 56.04920 2.506735 1.404488       2.978079 0.10 
1 1 1 0   26 3  o 153.2668 1.556573  3286.777       66.65433 7.996004      72.8   3489.853       116.8463 3188.818       81.15353 157.6915 2.652136 150.9019 1.924873 6.789658       3.277035 0.06 
1 1 1 0   26 4  o 75.40601 1.377224  795.3427       29.01493 29.34624      -94.9  896.0406       57.10936 760.3064       33.68649 79.86987 2.562571 73.70686 1.635826 6.163010       3.040181 0.11 
1 1 1 0   26 5  o 57.53542 1.605864  463.6414       25.78872 18.44839      -176.5 0.000000       0.000000 463.6414       25.78872 ?        ?        57.53542 1.605864 ?              ?        0.05 
1 1 1 0   26 6  o 67.05164 1.351906  628.9182       25.32601 41.99837      118.9  735.2422       50.67618 593.5219       29.23932 72.33416 2.511360 65.11903 1.607121 7.215126       2.981571 0.14 
1 1 1 0   26 7  o 69.04974 1.354210  667.0038       26.12515 41.25954      -140.9 669.5479       49.55600 666.0245       30.74448 69.00473 2.574951 68.97985 1.595270 0.2487946E-01  3.029069 0.14 
1 1 1 0   26 8  o 60.71826 1.319146  515.7524       22.37809 20.54621      58.2   571.5792       44.23824 496.5544       25.94203 63.75568 2.488301 59.54012 1.560839 4.215561       2.937322 0.06 
1 1 1 0   26 9  o 107.1868 1.559688  1608.493       46.70783 32.59679      -60.7  1675.397       93.54838 1586.276       53.90809 109.0057 3.074754 106.4028 1.813385 2.602882       3.569661 0.18 
1 1 1 0   26 10 o 49.84249 1.421445  348.0272       19.77411 21.29684      -28.4  350.4336       35.98141 346.9859       23.66878 49.85124 2.592304 49.73679 1.705809 0.1144485      3.103196 0.06 
1 1 1 0   26 11 o 24.02121 3.328104  83.11102       21.73655 54.41031      171.8  83.11102       21.73655 0.000000       0.000000 24.02121 3.328104 ?        ?        ?              ?        0.07 
1 1 1 0   26 12 o 49.37553 2.258094  343.5872       31.06801 2.846517      -82.9  385.1905       37.95778 259.1490       54.07619 52.21022 2.610443 42.22989 4.660707 9.980331       5.341966 0.01 
1 1 1 0   26 13 o 32.92015 2.469466  153.6919       22.54752 7.653611      -57.7  152.0328       25.46661 159.7099       48.50226 32.66743 2.817779 32.64792 5.513498 0.1951218E-01  6.191812 0.02 
1 1 1 0   26 14 o 19.94031 3.296705  58.10639       17.72511 64.21607      57.3   64.85410       19.26746 20.94963       45.21321 21.06776 3.388240 15.99430 6.488277 5.073462       7.319693 0.09 
1 1 1 0   26 15 o 29.57784 2.622318  125.0396       21.44585 13.94482      -144.4 127.0919       23.79272 116.1492       49.52097 29.74768 2.899484 27.03496 6.611922 2.712715       7.219732 0.03 
1 1 1 0   26 16 o 19.62654 7.082589  56.24125       49.73248 16.11695      -149.8 0.000000       0.000000 56.24125       49.73248 ?        ?        19.62654 7.082589 ?              ?        0.02 
1 1 1 0   26 17 o 36.11337 2.572093  186.8634       25.78181 42.09611      48.7   198.8018       29.48578 148.0988       53.13212 37.14540 2.863250 30.17992 6.493946 6.965487       7.097149 0.13 
1 1 1 0   26 18 o 23.93356 3.165010  84.34224       20.64553 22.00486      -137.8 85.05893       22.97430 81.33498       47.06118 23.88431 3.550706 21.91550 6.892762 1.968813       7.753560 0.05 
1 1 1 0   26 19 o 43.29716 2.425624  269.8961       29.22496 20.50259      18.8   320.8329       35.62081 164.9998       51.11727 47.03971 2.721994 31.46539 6.034129 15.57432       6.619665 0.08 
1 1 1 0   26 20 o 30.11827 2.771572  133.3785       23.06072 33.44804      -139.1 161.6005       27.56767 67.60409       42.08567 33.02317 3.021373 19.42681 6.547208 13.59636       7.210731 0.10 
1 1 1 0   26 21 o 9.664643 4.119993  4.195655       19.58106 8.251455      74.5   4.195655       19.58106 0.000000       0.000000 9.664643 4.119993 ?        ?        ?              ?        0.01 
1 1 1 0   26 22 o 8.787574 3.815845  1.442210       17.39889 15.91274      9.1    11.36856       20.82759 -21.48435      31.65290 10.65359 4.372519 9.590291 4.525571 1.063299       6.292830 0.01 
1 1 1 0   26 23 f 8.897642 4.253360  -25.55205      29.80707 20.45952      -136.9 0.000000       0.000000 -25.55205      29.80707 ?        ?        8.897642 4.253360 ?              ?        0.02 
1 1 1 0   26 24 o 8.929437 4.172426  -12.10953      25.78176 25.21658      57.3   0.000000       0.000000 -12.10953      25.78176 ?        ?        8.929437 4.172426 ?              ?        0.02 
1 1 1 0   27 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   27 1  o 37.09900 1.236914  192.7179       12.80279 35.02078      -135.5 224.7398       16.59619 145.6531       20.12023 40.04661 1.485886 32.14620 2.254524 7.900410       2.700136 0.07 
1 1 1 0   27 2  o 51.53732 1.143140  371.4386       16.46009 26.44527      -9.1   396.0336       23.14621 346.2749       23.41223 53.16916 1.559837 49.70127 1.688478 3.467884       2.298706 0.07 
1 1 1 0   27 3  o 56.59489 1.132540  447.9155       17.90777 35.59162      -104.8 526.0160       26.98496 386.4532       23.93865 61.28009 1.577440 52.51344 1.633604 8.766655       2.270898 0.10 
1 1 1 0   27 4  o 25.21843 1.633390  89.41229       11.44659 36.26475      70.0   97.45301       18.51496 84.43762       14.56322 26.21738 2.560272 24.44397 2.154456 1.773413       3.346143 0.05 
1 1 1 0   27 5  o 22.06553 1.811614  68.66687       11.07013 41.39620      179.2  62.73430       17.92612 72.32397       14.07451 20.86889 3.174429 22.59181 2.260139 -1.722923      3.896822 0.05 
1 1 1 0   27 6  o 36.08052 2.054688  183.1602       20.62674 33.54367      -42.1  0.000000       0.000000 183.1602       20.62674 ?        ?        36.08052 2.054688 ?              ?        0.07 
1 1 1 0   27 7  o 48.58407 1.358914  330.6111       18.42764 9.082540      46.8   390.5378       34.95248 307.5413       21.68650 52.66999 2.381380 46.82588 1.660277 5.844112       2.903014 0.03 
1 1 1 0   27 8  o 41.98316 1.669645  247.3620       19.54534 16.31522      55.0   0.000000       0.000000 247.3620       19.54534 ?        ?        41.98316 1.669645 ?              ?        0.04 
1 1 1 0   27 9  o 32.60934 1.438238  149.2086       13.07116 5.431890      -94.3  181.0415       24.71048 136.8408       15.40249 35.78078 2.487327 31.18841 1.774940 4.592371       3.055684 0.01 
1 1 1 0   27 10 o 64.92839 2.134653  593.2742       38.67070 10.35518      -169.8 617.2215       47.49571 546.1799       66.60545 66.11716 2.576091 61.77079 3.878947 4.346363       4.656445 0.04 
1 1 1 0   27 11 o 34.30093 2.661795  167.1960       25.30937 9.868015      53.3   167.1960       25.30937 0.000000       0.000000 34.30093 2.661795 ?        ?        ?              ?        0.02 
1 1 1 0   27 12 o 28.00677 2.642003  111.9742       20.42889 10.44869      77.8   116.1301       22.60593 93.46169       47.71157 28.46954 2.881686 24.40973 6.763052 4.059807       7.351394 0.02 
1 1 1 0   27 13 o 9.664885 3.748460  8.903872       14.46112 31.32833      -20.0  16.29946       15.29192 -53.66313      44.47832 11.21602 3.939944 10.88198 5.200246 0.3340406      6.524241 0.02 
1 1 1 0   27 14 f 16.51705 3.644229  40.83854       16.36529 7.785998      56.4   38.13711       17.37988 61.97041       48.60929 15.90744 3.933001 20.25582 7.030643 -4.348378      8.055956 0.01 
1 1 1 0   27 15 o 17.06837 3.535433  43.62080       16.30449 15.61244      -133.4 40.52426       17.41618 65.57978       46.37894 16.36373 3.870480 20.41803 6.873019 -4.054304      7.887903 0.02 
1 1 1 0   27 16 o 7.502957 3.279619  -1.989429      13.03398 11.78760      -173.2 -3.038364      13.66755 8.544087       43.31149 7.550780 3.327546 14.22018 6.096296 -6.669396      6.945313 0.01 
1 1 1 0   27 17 o 11.49643 3.974475  18.41492       15.52746 6.715048      -153.6 15.24911       16.63149 39.91315       43.34015 11.03377 4.077770 16.88243 6.504962 -5.848666      7.677418 0.01 
1 1 1 0   27 18 o 10.83630 5.037959  -21.46525      36.83807 24.51261      -3.1   0.000000       0.000000 -21.46525      36.83807 ?        ?        10.83630 5.037959 ?              ?        0.02 
1 1 1 0   27 19 o 18.84905 3.783358  55.58603       19.23091 8.357481      88.2   65.57978       22.38051 27.38538       37.59546 20.35092 4.078377 14.57336 5.914792 5.777558       7.184561 0.02 
1 1 1 0   27 20 o 20.35262 3.724287  65.14223       20.39731 22.43959      -144.6 75.18568       23.66217 36.09371       40.24162 21.68803 4.054040 15.33619 6.156597 6.351836       7.371494 0.05 
1 1 1 0   27 21 o 8.768642 3.767712  2.816260       16.61366 18.50455      -37.3  8.028463       19.36751 -11.70276      32.32450 9.954844 4.162452 10.25945 4.752327 -0.3046045     6.317485 0.02 
1 1 1 0   27 22 o 7.274251 3.396508  -11.36469      17.03306 9.961994      -164.4 -11.48124      20.59815 -11.11266      30.29082 8.070859 3.757313 9.809248 4.563147 -1.738389      5.910982 0.01 
1 1 1 0   27 24 o 21.81120 5.173083  92.35406       31.04390 3.464242      -149.3 0.000000       0.000000 92.35406       31.04390 ?        ?        21.81120 5.173083 ?              ?        0.01 
1 1 1 0   28 0  o 58.42966 1.672509  478.0040       27.27505 42.58863      128.9  557.6382       39.63457 406.3664       37.59194 63.05796 2.253316 53.78911 2.508344 9.268848       3.371828 0.08 
1 1 1 0   28 1  f 9.341416 2.251276  12.74470       5.806048 18.07839      -80.2  16.09085       6.180150 -12.41090      16.94510 10.51467 2.175534 7.591956 3.489398 2.922711       4.112037 0.01 
1 1 1 0   28 2  o 33.75967 1.298522  159.7320       12.22497 18.05887      -39.0  156.3616       14.17928 169.4935       24.13060 33.38036 1.524405 34.62780 2.511271 -1.247440      2.937736 0.04 
1 1 1 0   28 3  o 46.63261 1.373716  304.6674       17.87821 3.110686      -117.0 403.7148       32.72086 262.5136       21.34625 53.57457 2.190646 43.23999 1.770700 10.33457       2.816791 0.01 
1 1 1 0   28 4  o 38.23933 1.390291  204.9824       14.82871 6.847969      46.7   229.3574       25.59699 192.6700       18.19241 40.33825 2.280518 37.03142 1.763431 3.306831       2.882786 0.02 
1 1 1 0   28 5  o 53.95044 1.312627  407.4379       19.78551 32.94896      -173.0 466.7356       37.46168 384.4980       23.30039 57.56944 2.333919 52.36013 1.594623 5.209309       2.826659 0.11 
1 1 1 0   28 6  o 34.28742 1.476054  164.9884       14.10683 22.25105      -25.5  198.0380       24.77298 149.1288       17.16097 37.44245 2.380443 32.54412 1.895582 4.898331       3.042982 0.05 
1 1 1 0   28 7  o 45.88392 1.382368  295.1540       17.70107 33.00306      118.0  330.7635       32.39334 279.9944       21.13568 48.40688 2.402688 44.64819 1.697435 3.758686       2.941802 0.10 
1 1 1 0   28 8  o 20.26566 2.237315  58.50326       12.45711 20.30009      13.9   0.000000       0.000000 58.50326       12.45711 ?        ?        20.26566 2.237315 ?              ?        0.03 
1 1 1 0   28 9  o 33.14054 1.428300  154.2575       13.19377 13.17481      -21.0  174.2238       24.10139 145.7137       15.76594 35.04264 2.477671 32.16208 1.761269 2.880562       3.039889 0.03 
1 1 1 0   28 10 o 23.19550 1.638736  75.93726       10.55161 7.050716      102.9  68.74992       18.88157 79.20108       12.72380 21.74295 3.204141 23.64313 1.943337 -1.900175      3.747410 0.01 
1 1 1 0   28 11 o 16.39841 3.540779  40.03573       15.74672 17.08981      86.4   34.89058       16.80482 77.07630       45.08936 15.25353 3.921663 22.14179 6.709864 -6.888256      7.771854 0.02 
1 1 1 0   28 12 o 29.55908 2.586421  125.0619       21.14502 17.81213      -107.1 127.0919       23.51167 116.4738       48.35941 29.71930 2.867166 26.96170 6.496915 2.757605       7.101447 0.05 
1 1 1 0   28 13 o 31.73211 2.802626  144.9286       24.59191 22.21151      -169.0 144.9286       24.59191 0.000000       0.000000 31.73211 2.802626 ?        ?        ?              ?        0.06 
1 1 1 0   28 14 o 24.94924 2.745157  90.15208       18.81948 39.98524      -71.5  98.61794       20.78989 51.73431       44.28762 26.05338 2.905517 18.54799 6.684917 7.505390       7.289043 0.10 
1 1 1 0   28 15 o 30.28583 2.462304  131.9953       20.65533 41.85847      133.2  129.4599       22.78176 143.7064       48.96246 29.88065 2.760071 29.57696 6.126817 0.3036880      6.719812 0.12 
1 1 1 0   28 16 o 27.02815 2.768212  106.7182       20.60886 13.80515      18.0   118.2117       23.07165 61.34021       45.84324 28.37631 2.953285 19.12790 6.812181 9.248413       7.424804 0.04 
1 1 1 0   28 17 o 24.75960 2.879645  90.68999       19.54893 16.27671      -59.6  98.80891       21.92341 59.18222       43.18844 25.74080 3.111489 18.46787 6.608115 7.272932       7.304008 0.05 
1 1 1 0   28 18 o 20.51828 3.492111  65.02840       19.30244 14.26879      93.7   83.77942       22.53298 13.33558       37.41289 23.29218 3.576716 13.12014 5.645942 10.17204       6.683529 0.03 
1 1 1 0   28 19 o 7.256570 3.328519  -7.995094      15.31238 21.31734      -113.1 -9.945822      16.99892 0.3981766      35.26052 7.506609 3.466267 11.63810 5.222751 -4.131494      6.268344 0.01 
1 1 1 0   28 20 o 13.72251 5.604681  28.35934       34.01139 13.63147      141.9  0.000000       0.000000 28.35934       34.01139 ?        ?        13.72251 5.604681 ?              ?        0.02 
1 1 1 0   28 21 o 7.761653 3.510866  -4.133461      16.29896 13.31356      36.4   -6.147388      19.20673 1.048627       30.80945 8.201227 3.749040 10.67966 4.829252 -2.478428      6.113671 0.01 
1 1 1 0   28 22 o 14.17531 5.294370  38.44267       28.17501 9.404277      -22.2  0.000000       0.000000 38.44267       28.17501 ?        ?        14.17531 5.294370 ?              ?        0.02 
1 1 1 0   28 23 o 13.60844 5.224509  36.55204       27.88645 16.53882      134.3  0.000000       0.000000 36.55204       27.88645 ?        ?        13.60844 5.224509 ?              ?        0.03 
1 1 1 0   29 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   29 1  o 8.048385 2.810293  8.156884       7.772713 25.59121      108.2  10.77464       8.890973 -0.3302387     16.00903 8.988617 3.009110 8.667418 3.710871 0.3211985      4.777584 0.01 
1 1 1 0   29 2  o 24.50591 1.370731  84.38734       9.347591 27.70027      -106.8 104.9617       11.21850 37.66529       16.90568 27.32748 1.474811 15.93553 3.842219 11.39195       4.115545 0.05 
1 1 1 0   29 3  o 58.62441 1.245281  481.2546       20.39654 18.32640      150.9  536.4823       27.34546 411.9995       30.62194 61.83125 1.584252 54.09842 2.029589 7.732834       2.574701 0.07 
1 1 1 0   29 4  o 50.33385 1.321311  355.1594       18.56522 6.587592      10.6   424.9127       34.53947 326.8186       22.01604 54.88055 2.257431 48.23676 1.635985 6.643791       2.787910 0.02 
1 1 1 0   29 5  o 35.46764 1.409496  176.6060       13.93931 7.980801      30.5   213.6977       24.09242 157.9416       17.09027 38.88423 2.226979 33.47852 1.834147 5.405704       2.885053 0.02 
1 1 1 0   29 6  o 41.35956 1.348799  240.0280       15.56513 24.14391      -171.9 295.6247       28.71991 216.9066       18.52105 45.73180 2.254733 39.26379 1.692324 6.468014       2.819180 0.08 
1 1 1 0   29 7  o 41.24061 2.170198  240.5369       24.91748 32.86309      0.6    266.9789       29.25739 170.7099       47.54453 43.39020 2.423046 33.69820 5.218458 9.692001       5.753560 0.11 
1 1 1 0   29 8  o 26.69898 1.564080  100.4679       11.61604 7.321791      -65.7  117.2186       20.60372 92.66273       14.06433 28.63591 2.603716 25.56654 1.984485 3.069366       3.273762 0.02 
1 1 1 0   29 9  o 12.89541 2.281939  24.20234       7.920708 18.24305      66.4   26.04858       14.34536 23.39264       9.500115 13.23900 3.723330 12.58353 2.776728 0.6554680      4.644718 0.02 
1 1 1 0   29 10 f 28.12572 1.793332  111.9232       14.01868 22.46046      -113.2 0.000000       0.000000 111.9232       14.01868 ?        ?        28.12572 1.793332 ?              ?        0.06 
1 1 1 0   29 11 o 14.32760 3.745063  30.98662       15.15628 14.85173      -128.5 36.43746       16.40095 -0.8916483     39.66293 15.51397 3.811694 13.07113 5.717123 2.442842       6.871282 0.02 
1 1 1 0   29 12 o 39.69102 2.282311  224.7246       25.20246 8.856041      48.1   241.9615       29.02150 171.8557       50.82651 41.08969 2.540417 32.93041 5.732501 8.159283       6.270190 0.04 
1 1 1 0   29 13 o 16.92878 3.529167  43.36868       16.15032 15.99054      -142.2 37.77426       17.46641 76.35060       42.40959 15.67074 3.981878 21.34607 6.515296 -5.675329      7.635735 0.03 
1 1 1 0   29 14 o 32.90862 2.459656  156.3101       22.45132 6.655718      156.3  180.8887       25.37593 67.73777       48.17171 35.35505 2.586878 19.91471 6.993080 15.44034       7.456213 0.02 
1 1 1 0   29 15 o 35.94277 2.668379  188.2984       26.60485 16.66350      -3.8   188.2984       26.60485 0.000000       0.000000 35.94277 2.668379 ?        ?        ?              ?        0.06 
1 1 1 0   29 16 o 22.34603 2.975600  74.77332       18.11613 12.48718      76.0   81.22039       20.54401 52.23084       38.41534 23.15095 3.266885 17.35340 6.229541 5.797543       7.034182 0.03 
1 1 1 0   29 17 o 17.67107 3.655379  49.35466       17.45122 7.745678      -25.2  54.99994       19.40620 25.49476       39.89625 18.55847 3.868300 14.24934 5.967273 4.309132       7.111406 0.02 
1 1 1 0   29 18 o 31.12024 2.543600  143.6271       21.92303 13.30980      -104.6 149.4356       26.14212 129.8610       40.24543 31.38401 3.018596 26.89768 5.539920 4.486324       6.308934 0.05 
1 1 1 0   29 19 o 19.61042 3.516063  61.58139       18.55665 4.213770      126.0  70.20131       22.38859 42.66314       33.16772 20.56564 4.040680 15.15212 5.726169 5.413522       7.008288 0.01 
1 1 1 0   29 20 o 9.105326 3.834429  6.818687       16.61692 14.26786      92.2   -0.2152254     19.98137 22.59199       29.92183 8.873528 3.960479 12.42096 5.182212 -3.547434      6.522325 0.02 
1 1 1 0   29 21 o 12.55127 5.216683  25.83851       30.15458 8.954183      -77.8  0.000000       0.000000 25.83851       30.15458 ?        ?        12.55127 5.216683 ?              ?        0.01 
1 1 1 0   29 22 o 12.18121 5.020151  25.87671       27.60201 15.61049      113.5  0.000000       0.000000 25.87671       27.60201 ?        ?        12.18121 5.020151 ?              ?        0.02 
1 1 1 0   30 0  o 35.28811 2.758296  176.4228       26.97852 56.33367      4.1    0.000000       0.000000 176.4228       26.97852 ?        ?        35.28811 2.758296 ?              ?        0.09 
1 1 1 0   30 1  o 54.83363 1.238703  421.4235       18.97689 29.98052      168.2  482.7142       25.51764 345.5813       28.38562 58.60843 1.559753 49.46905 2.058277 9.139381       2.582505 0.14 
1 1 1 0   30 2  o 54.07560 1.132791  409.6527       17.11441 9.155750      -64.1  488.0815       25.39076 344.3518       23.16847 58.93420 1.543375 49.46698 1.678807 9.467216       2.280439 0.04 
1 1 1 0   30 3  o 31.57150 1.486428  140.2507       13.07462 20.34473      168.8  185.3192       21.15373 112.3907       16.63187 36.18108 2.101687 28.14065 2.131264 8.040430       2.993222 0.06 
1 1 1 0   30 4  f 11.72805 2.519714  20.23135       8.010115 9.876917      -168.1 24.44442       11.27396 15.93651       11.38285 12.82726 3.165429 10.62513 3.395817 2.202137       4.642361 0.01 
1 1 1 0   30 5  o 36.42404 2.307751  188.5276       23.36411 19.68871      22.6   188.5276       23.36411 0.000000       0.000000 36.42404 2.307751 ?        ?        ?              ?        0.07 
1 1 1 0   30 6  o 26.62587 1.992847  100.6212       14.71725 10.63915      -53.7  0.000000       0.000000 100.6212       14.71725 ?        ?        26.62587 1.992847 ?              ?        0.03 
1 1 1 0   30 7  o 60.70008 1.299358  517.1874       22.03581 30.92054      -10.4  626.0062       44.67248 482.1954       25.33220 66.35067 2.413840 58.53115 1.550450 7.819519       2.868888 0.18 
1 1 1 0   30 8  o 37.08995 1.430401  193.6679       14.79484 39.88139      -153.4 227.6386       26.82584 178.8183       17.73609 39.94075 2.415242 35.55870 1.791026 4.382046       3.006853 0.15 
1 1 1 0   30 9  o 15.84854 1.973402  36.06934       8.549309 16.23690      -120.6 37.64058       15.50050 35.38238       10.24923 15.78419 3.595496 15.58693 2.432975 0.1972694      4.341308 0.03 
1 1 1 0   30 10 o 39.50470 1.369135  219.7867       15.08860 19.03049      -81.5  265.0691       28.90773 202.8304       17.68945 43.03348 2.414022 37.87147 1.675978 5.162014       2.938776 0.08 
1 1 1 0   30 11 o 37.22972 2.361534  198.8238       24.43717 28.48581      87.9   196.5102       28.07391 206.0588       49.64465 36.84294 2.747103 36.32243 5.026579 0.5205154      5.728269 0.11 
1 1 1 0   30 12 o 18.91034 6.761955  59.62146       45.21496 4.641874      81.9   0.000000       0.000000 59.62146       45.21496 ?        ?        18.91034 6.761955 ?              ?        0.01 
1 1 1 0   30 13 o 30.12737 2.478868  131.8145       20.68092 21.51522      89.8   138.4356       22.88364 102.3037       48.31132 30.77810 2.688118 23.65747 6.891143 7.120634       7.396880 0.07 
1 1 1 0   30 14 o 13.82747 3.652673  29.99768       14.31939 17.27550      -76.8  30.59371       15.64755 26.92705       35.51595 13.91358 3.879878 14.34952 5.775703 -0.4359407     6.957888 0.03 
1 1 1 0   30 15 o 23.54207 2.681369  82.42786       17.32250 23.67965      57.1   73.75339       19.40419 116.4738       38.44210 21.94247 3.264461 25.82965 5.495930 -3.887171      6.392335 0.07 
1 1 1 0   30 16 o 20.37216 3.493712  65.10236       19.16994 20.21218      -129.1 65.10236       19.16994 0.000000       0.000000 20.37216 3.493712 ?        ?        ?              ?        0.05 
1 1 1 0   30 17 o 14.18869 4.232821  33.97392       18.04717 7.256339      144.6  33.97392       18.04717 0.000000       0.000000 14.18869 4.232821 ?        ?        ?              ?        0.01 
1 1 1 0   30 18 o 12.76216 4.063514  27.52936       16.31132 18.25301      -20.8  42.22391       19.00055 -13.64113      31.80395 15.59368 4.247195 9.787327 4.592848 5.806349       6.255631 0.03 
1 1 1 0   30 19 o 6.871799 3.205492  -9.445027      15.11178 21.80032      135.2  -2.774823      17.84804 -26.33504      28.40114 8.143437 3.679662 8.403088 4.051719 -0.2596502     5.473238 0.02 
1 1 1 0   30 20 o 11.13973 4.245302  20.31547       18.32347 6.078770      -10.7  35.25343       23.33201 -3.723954      29.59841 13.54607 4.855845 9.808927 4.544989 3.737148       6.651027 0.01 
1 1 1 0   30 21 o 11.03415 4.808784  15.93088       27.84265 11.50090      -38.0  0.000000       0.000000 15.93088       27.84265 ?        ?        11.03415 4.808784 ?              ?        0.02 
1 1 1 0   31 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   31 1  o 25.03999 1.301978  88.27334       9.077250 8.039947      6.3    98.47478       10.77296 63.30136       16.85508 26.42476 1.464928 20.81462 2.983557 5.610134       3.323797 0.02 
1 1 1 0   31 2  o 44.25973 1.337039  275.4055       16.51449 22.00334      112.9  355.7808       28.20036 233.4547       20.37340 50.11361 2.018262 40.63931 1.798803 9.474304       2.703530 0.10 
1 1 1 0   31 3  o 20.60788 1.669393  60.22922       9.529533 12.45609      -34.2  54.69438       13.29685 66.07415       13.66425 19.44484 2.505749 21.44908 2.316890 -2.004234      3.412735 0.03 
1 1 1 0   31 4  o 44.65171 1.789493  281.8865       22.27913 6.001340      102.4  326.5621       29.64693 223.9245       33.76886 47.91397 2.220698 39.31084 3.099695 8.603130       3.813084 0.03 
1 1 1 0   31 5  o 12.55573 2.411243  23.17508       8.151117 6.371280      -42.0  46.02425       12.43639 5.967402       10.79246 17.77891 2.578865 8.191694 3.220450 9.587219       4.125753 0.01 
1 1 1 0   31 6  o 40.34892 1.729549  230.3031       19.45208 4.184692      -178.7 309.9476       29.01372 165.2722       26.21715 46.63293 2.233388 33.81277 2.800288 12.82016       3.581848 0.02 
1 1 1 0   31 7  o 24.00426 1.661663  81.73295       11.07524 20.15327      70.3   77.47734       17.14391 84.78107       14.50924 23.07856 2.710431 24.32594 2.157176 -1.247383      3.464079 0.06 
1 1 1 0   31 8  f 12.83860 2.308611  24.21044       7.976518 34.78725      -127.6 28.24476       13.00796 21.77932       10.09781 13.63054 3.421404 12.03008 3.011563 1.600461       4.558017 0.05 
1 1 1 0   31 9  o 13.83405 3.210930  29.04081       12.17092 6.053412      175.2  40.52426       14.72669 4.295975       21.61778 16.35358 3.336290 10.27820 4.353175 6.075374       5.484611 0.01 
1 1 1 0   31 10 o 14.04195 2.241698  28.90501       8.499025 36.64077      77.6   39.26384       15.56479 24.50427       10.14497 15.96179 3.578782 12.72941 2.915391 3.232387       4.615971 0.06 
1 1 1 0   31 11 o 21.27658 1.703974  64.69070       10.04460 15.34701      -43.8  83.26379       19.09711 57.58731       11.81023 23.66996 2.951715 19.93085 2.155147 3.739109       3.654762 0.04 
1 1 1 0   31 12 o 43.03888 2.229733  267.9198       26.72030 3.228650      61.4   306.5101       32.70965 190.5137       46.32599 45.79057 2.567032 34.00988 5.026628 11.78069       5.644169 0.02 
1 1 1 0   31 13 o 31.30735 4.834185  162.9182       40.92418 7.702809      -10.2  0.000000       0.000000 162.9182       40.92418 ?        ?        31.30735 4.834185 ?              ?        0.03 
1 1 1 0   31 14 o 18.34025 3.249782  52.30601       16.04265 9.147565      -149.9 58.43743       18.17776 30.70830       34.11644 19.25548 3.508108 14.16602 5.674924 5.089457       6.671700 0.02 
1 1 1 0   31 15 o 26.14167 2.644172  102.6344       19.04705 15.92662      -169.5 110.9165       22.15116 79.13879       37.30929 26.92718 2.995004 19.92626 6.116522 7.000916       6.810426 0.06 
1 1 1 0   31 16 o 33.74839 2.417503  169.9088       22.64356 3.943667      22.7   230.6942       28.56205 67.06937       37.15093 39.12502 2.628152 17.84864 6.148732 21.27638       6.686860 0.02 
1 1 1 0   31 17 o 7.248806 3.224433  -1.403094      13.12965 9.879231      -103.9 -1.644651      14.71240 -0.4581418     29.09908 7.603501 3.395700 10.17788 4.638042 -2.574379      5.748235 0.01 
1 1 1 0   31 18 o 8.682884 3.823345  2.606768       18.00966 12.94802      127.8  2.606768       18.00966 0.000000       0.000000 8.682884 3.823345 ?        ?        ?              ?        0.01 
1 1 1 0   31 19 o 7.805774 3.542616  -2.521968      16.76255 11.04381      14.4   15.37325       20.86444 -35.10065      28.15172 10.47149 4.344673 7.763234 3.807302 2.708258       5.776827 0.01 
1 1 1 0   31 20 o 7.470441 3.661883  -31.83503      25.94220 9.135520      -80.8  0.000000       0.000000 -31.83503      25.94220 ?        ?        7.470441 3.661883 ?              ?        0.01 
1 1 1 0   31 21 o 7.540740 3.695128  -29.81073      26.34894 10.17377      151.2  0.000000       0.000000 -29.81073      26.34894 ?        ?        7.540740 3.695128 ?              ?        0.01 
1 1 1 0   32 0  o 45.01334 1.666441  285.0666       20.92145 15.25859      10.7   369.9128       29.58234 200.1624       29.59245 51.18983 2.072703 37.43531 2.850802 13.75452       3.524652 0.04 
1 1 1 0   32 1  o 15.05817 1.468846  32.25555       6.101116 11.23160      104.7  33.15425       6.745763 28.21621       14.30146 15.24169 1.608340 13.59784 3.676875 1.643852       4.013248 0.02 
1 1 1 0   32 2  o 32.44735 1.373306  148.5108       12.42151 10.53597      -70.2  164.6543       13.93243 85.95612       27.42567 34.14632 1.463800 23.59748 4.318992 10.54885       4.560307 0.04 
1 1 1 0   32 3  o 45.20438 1.391477  288.1308       17.55295 23.00126      78.9   387.8641       30.90643 240.6445       21.32616 52.14083 2.126042 41.15576 1.859492 10.98507       2.824494 0.12 
1 1 1 0   32 4  o 11.48551 3.229295  19.86116       10.79260 8.831914      -158.2 0.000000       0.000000 19.86116       10.79260 ?        ?        11.48551 3.229295 ?              ?        0.01 
1 1 1 0   32 5  o 23.53667 1.579990  78.64347       10.32969 19.12314      -3.2   106.0659       16.86106 62.16740       13.06950 27.14651 2.243108 20.72089 2.296049 6.425621       3.209888 0.05 
1 1 1 0   32 6  o 34.84639 1.410593  171.6136       13.70477 21.10413      162.1  211.4060       23.99979 152.3596       16.69432 38.35076 2.249750 32.69784 1.834782 5.652920       2.903068 0.10 
1 1 1 0   32 7  o 43.25525 1.362895  264.2959       16.45015 11.41478      -143.5 351.5795       31.25774 230.8612       19.34596 49.42409 2.269703 40.28970 1.722618 9.134392       2.849380 0.07 
1 1 1 0   32 8  o 23.54249 1.616956  78.97778       10.57100 11.65110      70.8   87.33150       17.63139 74.28967       13.20825 24.38466 2.629492 22.67349 2.109238 1.711168       3.370922 0.04 
1 1 1 0   32 9  o 15.56893 2.096012  35.39537       8.885840 7.022648      42.6   25.62844       14.20487 41.67429       11.38940 12.79718 3.739231 16.77048 2.507650 -3.973307      4.502240 0.02 
1 1 1 0   32 10 o 9.555167 2.832917  13.76911       8.103644 13.41083      -169.5 10.81856       14.02085 15.24915       9.930240 9.594613 3.699089 10.07018 3.166087 -0.4755688     4.869021 0.02 
1 1 1 0   32 11 o 14.19783 3.726916  32.46828       14.96819 6.206106      -73.8  29.90622       16.26377 46.65446       38.27005 13.56044 4.011528 16.14816 6.139729 -2.587726      7.334074 0.01 
1 1 1 0   32 12 o 9.736601 3.646800  12.63279       13.38700 5.922369      -71.5  6.813881       14.39371 49.92008       36.43614 8.875368 3.637957 16.31609 6.034617 -7.440718      7.046370 0.01 
1 1 1 0   32 13 o 27.46509 2.646242  113.4529       20.05478 14.98184      -1.1   158.1057       23.76241 2.906594       37.38848 32.45716 2.643274 11.73107 5.310821 20.72609       5.932261 0.06 
1 1 1 0   32 14 o 22.30212 2.852348  76.58430       17.36667 17.93236      161.9  83.05372       20.23803 58.51382       33.82363 22.93533 3.249147 16.93371 5.865384 6.001621       6.705198 0.06 
1 1 1 0   32 15 f 11.87157 5.173158  16.40831       32.21419 7.497745      -12.8  0.000000       0.000000 16.40831       32.21419 ?        ?        11.87157 5.173158 ?              ?        0.01 
1 1 1 0   32 16 o 13.73346 3.964834  33.33147       16.05764 13.74357      68.1   45.77599       19.22534 4.621522       29.20123 15.90050 4.247236 10.39228 4.700197 5.508222       6.334892 0.03 
1 1 1 0   32 17 o 14.02261 4.227511  36.34005       17.93124 6.238272      3.9    59.69785       22.73267 -2.125518      29.17230 17.75590 4.559205 9.758327 4.518269 7.997569       6.418808 0.01 
1 1 1 0   32 18 o 9.797631 3.957689  14.03385       16.74167 7.504987      -121.0 11.92047       21.44652 17.33071       26.78664 9.960485 4.280318 10.94423 4.743593 -0.9837484     6.389272 0.01 
1 1 1 0   32 19 o 7.983237 3.858969  -20.58678      26.16159 4.216987      52.7   0.000000       0.000000 -20.58678      26.16159 ?        ?        7.983237 3.858969 ?              ?        0.00 
1 1 1 0   33 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   33 1  o 16.89437 1.431377  40.63718       6.692740 26.72251      -76.6  46.77845       7.608208 19.62560       14.07286 18.11425 1.517246 11.47848 3.784054 6.635770       4.076898 0.06 
1 1 1 0   33 2  o 30.67859 1.243105  132.9217       10.63295 11.50388      128.1  194.1994       14.24719 55.87743       15.97525 37.04702 1.378871 19.25859 3.072167 17.78843       3.367416 0.05 
1 1 1 0   33 3  o 12.42614 2.281050  22.90168       7.627469 3.824140      -134.8 22.36282       10.40046 23.52878       11.21982 12.07628 3.074859 12.35861 3.218206 -0.2823296     4.451023 0.01 
1 1 1 0   33 4  o 20.64130 2.365645  62.37584       13.39640 10.16731      -75.1  0.000000       0.000000 62.37584       13.39640 ?        ?        20.64130 2.365645 ?              ?        0.03 
1 1 1 0   33 5  o 26.03115 1.521429  96.45811       11.01688 5.914663      167.3  144.6995       18.93172 71.75690       13.54688 31.62289 2.155669 22.19928 2.213665 9.423616       3.089858 0.02 
1 1 1 0   33 6  o 22.60463 2.188370  74.46841       13.64801 10.70459      101.2  0.000000       0.000000 74.46841       13.64801 ?        ?        22.60463 2.188370 ?              ?        0.04 
1 1 1 0   33 7  o 14.41621 2.106480  30.59083       8.233889 18.92426      -48.1  17.60953       12.86132 39.60663       10.71837 10.81500 3.619124 16.31729 2.424688 -5.502290      4.356280 0.04 
1 1 1 0   33 8  o 23.09271 1.725496  76.76387       11.05220 33.68802      110.1  116.7603       18.55795 54.78099       13.75820 28.15612 2.381411 19.09470 2.650273 9.061420       3.563013 0.12 
1 1 1 0   33 9  o 23.43391 1.595089  78.82933       10.38111 16.59103      -81.2  87.06413       18.71004 75.16673       12.47796 23.96210 2.850532 22.71394 1.986220 1.248161       3.474277 0.06 
1 1 1 0   33 10 o 12.08968 2.559477  22.41774       8.375517 8.156938      -40.4  15.75901       14.65515 25.64753       10.20661 10.44065 3.833126 12.80725 2.917774 -2.366601      4.817288 0.02 
1 1 1 0   33 11 o 23.66518 3.023783  86.79678       19.53659 5.610945      -113.0 86.79678       19.53659 0.000000       0.000000 23.66518 3.023783 ?        ?        ?              ?        0.02 
1 1 1 0   33 12 o 17.78127 3.370642  51.11318       16.13237 16.55649      -56.4  62.44785       18.25477 10.69443       34.47175 19.63219 3.454172 11.69607 5.212298 7.936118       6.252948 0.05 
1 1 1 0   33 13 o 5.898638 2.767105  -9.067701      11.52789 3.038009      163.8  -5.014925      12.34043 -36.83850      32.30339 6.577682 3.006195 8.489128 4.145247 -1.911446      5.120575 0.00 
1 1 1 0   33 14 o 11.67019 3.788903  23.49224       14.13359 6.382138      91.6   26.92705       15.85955 10.23801       31.15419 12.33296 4.014283 10.96843 4.916740 1.364528       6.347346 0.01 
1 1 1 0   33 15 o 10.66237 3.930584  19.01336       15.43578 6.168205      123.7  7.266484       17.86415 53.62494       30.66422 9.092299 3.906860 15.41255 5.561508 -6.320255      6.796611 0.01 
1 1 1 0   33 16 o 17.90753 3.614331  55.72847       17.45911 8.119846      29.9   82.40442       21.71750 6.987666       29.35595 21.76006 3.704852 10.22186 4.658233 11.53820       5.951896 0.03 
1 1 1 0   33 17 o 12.16201 5.085752  30.76559       28.91600 6.310470      -146.3 0.000000       0.000000 30.76559       28.91600 ?        ?        12.16201 5.085752 ?              ?        0.01 
1 1 1 0   33 18 o 8.134665 3.939597  -19.28817      27.59216 6.312142      107.2  0.000000       0.000000 -19.28817      27.59216 ?        ?        8.134665 3.939597 ?              ?        0.01 
1 1 1 0   33 19 o 7.196045 3.574767  -39.77947      27.75743 6.310334      -62.2  0.000000       0.000000 -39.77947      27.75743 ?        ?        7.196045 3.574767 ?              ?        0.01 
1 1 1 0   34 0  o 6.825241 2.392771  5.956045       5.638180 19.81531      -100.6 2.891316       5.907092 37.33621       18.90190 5.992555 2.374241 15.49877 4.242223 -9.506214      4.861428 0.01 
1 1 1 0   34 1  o 9.382968 2.001304  13.16772       5.086289 15.50223      -1.1   14.02826       5.345553 4.936378       16.53264 9.681185 2.040727 9.045248 3.817752 0.6359367      4.328948 0.02 
1 1 1 0   34 2  o 9.931346 2.524734  15.07902       7.019598 29.17586      -179.4 23.71872       8.705403 -0.9802379     11.86867 12.47131 2.583458 7.102629 3.116431 5.368680       4.048012 0.05 
1 1 1 0   34 3  o 15.41648 2.065500  35.00266       8.672899 9.354012      13.5   51.61973       12.14208 17.69330       12.39242 18.62477 2.388307 10.72741 3.551548 7.897364       4.279895 0.02 
1 1 1 0   34 4  o 13.62111 2.206388  27.67356       8.109641 17.44578      8.8    22.15275       11.57590 32.99461       11.36455 11.80139 3.353520 14.60631 2.887226 -2.804914      4.425174 0.04 
1 1 1 0   34 5  o 14.41230 2.122705  30.82453       8.291691 17.56252      -146.1 44.68745       12.02206 18.24691       11.45120 17.18943 2.583072 10.78504 3.401148 6.404386       4.270839 0.04 
1 1 1 0   34 6  o 7.491759 2.668845  7.561203       7.036851 14.97428      -1.0   9.160927       9.419528 5.540967       10.58541 8.333756 3.070779 7.792740 3.147293 0.5410166      4.397174 0.02 
1 1 1 0   34 7  o 15.20212 2.184433  34.46709       9.011878 13.53918      98.6   54.69438       14.28623 21.09873       11.61417 18.87964 2.792531 11.45552 3.390233 7.424114       4.392255 0.04 
1 1 1 0   34 8  o 12.95729 4.393255  28.82902       18.95020 14.79572      165.3  0.000000       0.000000 28.82902       18.95020 ?        ?        12.95729 4.393255 ?              ?        0.03 
1 1 1 0   34 9  o 16.12384 1.948117  38.42640       8.598259 10.73413      -103.4 52.09716       15.01937 31.76191       10.48670 18.14701 3.071829 14.27207 2.729345 3.874949       4.109192 0.03 
1 1 1 0   34 10 o 12.34527 2.376022  23.46689       7.897830 14.05326      79.4   30.95656       14.70139 20.42847       9.363783 13.43929 3.765545 11.26697 2.942987 2.172328       4.779174 0.03 
1 1 1 0   34 11 o 10.56059 3.344587  18.37320       11.06278 8.658978      -48.6  40.19961       13.89097 -19.47690      18.29258 15.61135 3.288785 6.799919 3.271865 8.811429       4.639095 0.02 
1 1 1 0   34 12 o 16.39894 3.109910  44.01889       13.72744 8.346206      143.4  53.83501       17.29572 27.30900       22.56606 17.74161 3.612189 12.16673 4.692284 5.574879       5.921607 0.02 
1 1 1 0   34 13 o 8.007920 3.576895  0.6743221      16.33144 4.210812      -25.0  0.6743221      16.33144 0.000000       0.000000 8.007920 3.576895 ?        ?        ?              ?        0.01 
1 1 1 0   34 14 o 9.654128 3.788813  14.48049       14.91576 5.040376      -165.1 24.00518       17.88993 -7.237839      27.01448 11.38777 4.225440 8.901156 4.194396 2.486618       5.953764 0.01 
1 1 1 0   34 15 o 6.566598 3.093063  -9.072906      14.66392 13.91583      -20.3  -4.165099      16.96888 -23.54685      29.14088 7.497994 3.462614 8.178170 3.980896 -0.6801758     5.276100 0.01 
1 1 1 0   34 16 o 11.39880 3.998434  24.89864       15.74553 0.6679311     115.7  37.35413       18.94193 -2.952427      28.32465 13.46850 4.387292 9.109900 4.293418 4.358605       6.138548 0.00 
1 1 1 0   34 17 o 19.53759 3.586776  68.92056       18.85752 5.100412      -131.9 73.56242       23.66381 60.84368       31.21482 18.85465 4.545604 14.86376 5.568350 3.990889       7.188118 0.02 
1 1 1 0   34 18 o 7.835869 3.834110  -22.99303      28.05511 2.967226      -3.7   0.000000       0.000000 -22.99303      28.05511 ?        ?        7.835869 3.834110 ?              ?        0.00 
1 1 1 0   35 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   35 1  o 10.82413 2.511937  18.17272       7.449606 26.85305      135.4  18.51855       9.184537 17.50767       12.73647 10.79226 2.958387 10.53649 3.601162 0.2557755      4.660517 0.05 
1 1 1 0   35 2  o 38.72330 1.508394  215.3373       16.28795 11.48605      -45.4  368.3850       28.45111 140.7223       19.86548 50.11736 2.036130 30.70564 2.333100 19.41172       3.096640 0.08 
1 1 1 0   35 3  o 28.51185 1.715692  117.9257       13.60384 5.675291      -51.0  146.0172       19.62408 91.93717       18.87524 31.32537 2.257379 24.40707 2.819793 6.918308       3.612062 0.03 
1 1 1 0   35 4  o 8.105916 2.690718  9.779874       7.111816 6.583253      72.8   5.629855       9.473675 15.13820       10.76485 7.474667 2.991783 9.841830 3.311235 -2.367164      4.462627 0.01 
1 1 1 0   35 5  o 8.722085 2.788015  11.70266       7.672555 8.985907      -148.5 25.99129       10.58016 -4.146568      11.14297 12.70141 3.024964 6.343626 2.882708 6.357780       4.178566 0.01 
1 1 1 0   35 6  o 20.42472 2.380985  63.33030       13.33250 13.12713      26.3   114.6787       17.47560 -8.178511      20.62284 27.62759 2.284409 8.155513 3.784029 19.47208       4.420113 0.05 
1 1 1 0   35 7  o 23.74728 1.628791  82.05574       10.74119 3.445876      -93.6  118.3454       19.19395 65.50920       12.96065 27.82998 2.494988 20.82127 2.264397 7.008715       3.369341 0.02 
1 1 1 0   35 8  o 9.984370 2.738736  16.00943       7.868341 10.93835      15.1   23.48956       12.31048 10.84303       10.23091 11.73533 3.494724 8.645575 3.197705 3.089758       4.736920 0.02 
1 1 1 0   35 9  o 19.79087 1.751203  57.76620       9.583229 1.477959      72.6   85.93740       17.60043 45.89490       11.42536 23.32994 2.753187 17.20196 2.446153 6.127977       3.682894 0.01 
1 1 1 0   35 10 o 19.29960 2.068176  56.26489       10.97813 6.563379      93.4   0.000000       0.000000 56.26489       10.97813 ?        ?        19.29960 2.068176 ?              ?        0.02 
1 1 1 0   35 11 o 10.59668 3.565833  19.54882       12.48386 14.16823      -117.2 17.10536       16.92273 22.46614       18.49102 10.22228 4.028409 11.13519 4.259504 -0.9129086     5.862717 0.03 
1 1 1 0   35 12 o 6.915373 3.065065  0.4714144      11.75740 11.53350      136.1  -0.1675397     16.37882 1.150698       16.88781 7.785508 3.520770 8.013935 3.603911 -0.2284274     5.038254 0.01 
1 1 1 0   35 13 o 6.407627 2.958845  -4.656204      12.38701 12.88771      -128.0 23.92879       17.81924 -31.38603      17.23131 11.13303 4.199375 5.693422 2.826307 5.439603       5.061893 0.01 
1 1 1 0   35 14 o 11.12073 4.118328  24.24693       16.97937 5.123855      1.6    30.95656       19.73944 5.160064       33.29298 12.10538 4.447899 9.909879 4.665599 2.195498       6.446055 0.01 
1 1 1 0   35 15 o 8.533355 3.784303  6.561798       17.94742 5.465968      52.3   6.561798       17.94742 0.000000       0.000000 8.533355 3.784303 ?        ?        ?              ?        0.01 
1 1 1 0   35 16 o 8.881737 3.729426  11.64491       15.64770 4.045710      -8.5   8.165962       18.72141 19.70831       28.50188 8.737527 3.870452 10.39753 4.678357 -1.659999      6.071855 0.01 
1 1 1 0   36 0  o 40.30356 1.717977  232.4967       19.30075 15.98460      99.2   422.0481       30.43610 105.0015       24.96159 54.08475 2.017741 26.02712 3.523076 28.05763       4.059968 0.07 
1 1 1 0   36 1  o 16.52314 1.960753  40.86713       8.875358 23.22506      -120.1 53.51036       11.97614 25.46358       13.21900 18.68121 2.346186 12.09318 3.626163 6.588027       4.318987 0.08 
1 1 1 0   36 2  o 10.21557 3.530747  17.32275       12.25358 12.53179      54.2   0.000000       0.000000 17.32275       12.25358 ?        ?        10.21557 3.530747 ?              ?        0.03 
1 1 1 0   36 3  o 6.394801 2.549016  4.152524       6.848559 17.14588      -13.5  3.798433       8.639856 4.751127       11.23358 6.787316 2.804064 7.562576 3.166681 -0.7752595     4.229733 0.02 
1 1 1 0   36 4  o 6.736227 2.665933  4.984158       7.440060 14.69923      -151.5 13.26110       9.144778 -11.22120      12.79581 9.095622 3.051847 5.978259 2.837685 3.117363       4.167281 0.02 
1 1 1 0   36 5  o 14.34526 2.600762  32.71989       10.03992 2.494235      -18.6  44.09543       13.67920 19.43617       14.78205 16.30306 3.116739 10.60941 3.856762 5.693652       4.958697 0.01 
1 1 1 0   36 6  o 4.341487 2.078230  -8.533692      7.169194 10.62983      169.2  -12.95936      10.15975 -4.144387      10.11792 5.004815 2.415696 5.910447 2.709058 -0.9056320     3.629681 0.01 
1 1 1 0   36 7  o 7.804928 2.817897  9.048929       7.873538 14.20291      -10.9  26.79337       13.62016 0.1430165      9.649177 12.16275 3.688222 6.355946 2.798650 5.806807       4.629840 0.02 
1 1 1 0   36 8  o 5.995555 2.569006  1.466653       7.683959 6.616781      46.2   9.602072       15.05214 -1.400652      8.936042 8.816981 3.676822 5.896478 2.638951 2.920503       4.525824 0.01 
1 1 1 0   36 9  o 13.31864 2.510126  28.49109       8.997903 8.778316      121.3  70.39228       19.30929 16.86871       10.16953 19.90494 3.604806 9.893033 3.214090 10.01190       4.829597 0.03 
1 1 1 0   36 10 o 7.582408 2.836822  8.421546       8.096106 4.074259      -120.1 23.83331       18.50820 4.774724       9.003167 11.02411 4.250063 6.925222 2.861857 4.098892       5.123794 0.01 
1 1 1 0   36 11 o 6.381719 2.939133  -3.816374      12.10798 4.926224      108.3  1.511161       16.93764 -9.384028      17.31513 7.907143 3.577609 6.997632 3.315532 0.9095111      4.877708 0.01 
1 1 1 0   36 12 o 7.040052 3.324478  -7.915154      17.13641 4.058158      -17.2  0.000000       0.000000 -7.915154      17.13641 ?        ?        7.040052 3.324478 ?              ?        0.00 
1 1 1 0   36 13 o 7.066334 3.139650  1.914271       12.41204 4.538425      -114.1 17.30397       18.16452 -11.56522      16.99986 9.767346 4.053290 6.682013 3.199051 3.085334       5.163631 0.01 
1 1 1 0   36 14 o 13.29424 3.617390  34.00459       13.79113 3.428550      91.9   29.86802       20.14108 37.65598       18.92306 11.47458 4.430965 12.95000 4.390114 -1.475421      6.237512 0.01 
1 1 1 0   37 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   37 1  f 16.09169 2.156398  40.00227       9.451046 3.576605      167.6  55.95480       14.14960 27.15234       12.69930 18.48229 2.830129 12.24814 3.522844 6.234151       4.518856 0.01 
1 1 1 0   37 2  o 10.30734 2.894876  17.94159       8.677979 7.791431      14.7   39.68398       13.23623 1.550016       11.49267 15.17562 3.221547 6.973333 3.062964 8.202282       4.445235 0.02 
1 1 1 0   37 3  o 10.68161 4.195829  21.22749       18.30670 3.941501      120.7  0.000000       0.000000 21.22749       18.30670 ?        ?        10.68161 4.195829 ?              ?        0.01 
1 1 1 0   37 4  o 14.58624 2.329820  33.61255       9.175310 1.731574      -86.0  55.11452       15.78434 22.63909       11.27610 17.82385 3.290872 11.24948 3.343369 6.574379       4.691264 0.01 
1 1 1 0   37 5  o 9.534777 2.989746  15.55654       8.860734 6.249916      114.1  47.45654       15.89500 1.174011       10.67291 16.11982 3.618294 6.683911 2.943203 9.435911       4.664172 0.01 
1 1 1 0   37 6  o 16.95333 2.189673  44.89378       10.12959 9.392622      -44.4  96.89919       21.06672 29.25416       11.55276 23.59554 3.284542 12.84510 3.224412 10.75044       4.602722 0.04 
1 1 1 0   37 7  f 5.891772 2.721801  -4.234518      10.49804 6.868683      -115.0 0.000000       0.000000 -4.234518      10.49804 ?        ?        5.891772 2.721801 ?              ?        0.01 
1 1 1 0   37 8  o 9.300752 3.077519  15.08085       9.305499 0.5950505     118.7  19.80380       18.07274 13.37703       10.85499 10.19472 4.114177 8.882477 3.292238 1.312239       5.269278 0.00 
1 1 1 0   37 9  o 13.24782 2.534380  28.87122       9.038852 1.658033      -157.4 62.02770       19.35336 19.62111       10.22223 17.76652 3.996038 10.41284 3.202587 7.353676       5.121024 0.00 
1 1 1 0   37 10 o 13.32234 2.495541  29.23170       8.947468 5.748157      -3.6   50.35932       19.16385 23.34228       10.11798 15.32937 4.300696 11.38844 3.098275 3.940925       5.300500 0.02 
1 1 1 0   37 11 o 10.16980 3.658563  20.28745       13.25795 9.825385      -172.1 28.39754       19.43631 13.23024       18.13083 11.17504 4.342490 9.091383 3.921472 2.083659       5.851082 0.02 
1 1 1 0   37 12 o 7.746167 3.304865  7.178074       12.61773 11.01696      56.4   -8.074296      17.68118 23.00609       18.01174 6.962884 3.313800 10.38321 4.135467 -3.420325      5.299373 0.02 
1 1 1 0   38 0  o 24.83028 2.067849  91.20985       14.21526 10.11390      14.1   178.4633       21.06589 18.26080       19.26186 34.67340 2.185687 11.04199 4.313771 23.63140       4.835892 0.03 
1 1 1 0   38 1  o 15.55232 3.368341  44.08213       14.21165 9.926616      142.2  54.21695       16.17203 9.716656       29.77952 17.14993 3.493903 9.589612 4.482004 7.560313       5.682932 0.04 
1 1 1 0   38 2  o 15.35034 2.392209  38.10337       9.925260 4.707157      -35.7  87.00684       16.95801 12.62242       12.24089 22.88192 2.704828 8.718444 3.429080 14.16347       4.367457 0.02 
1 1 1 0   38 3  o 6.626743 2.781682  4.137592       8.700996 5.867312      -118.3 28.32115       13.99742 -11.09172      11.10780 11.91613 3.760638 5.324980 2.558940 6.591149       4.548689 0.01 
1 1 1 0   38 4  o 11.69028 2.823646  23.65319       9.117875 9.696592      140.6  41.63190       15.58090 14.28977       11.24425 14.52551 3.797340 8.992205 3.347360 5.533310       5.062076 0.03 
1 1 1 0   38 5  o 5.054351 2.428195  -10.25017      9.985414 9.061361      -105.3 0.000000       0.000000 -10.25017      9.985414 ?        ?        5.054351 2.428195 ?              ?        0.01 
1 1 1 0   38 6  o 10.60087 3.012341  20.26517       9.340357 7.250090      79.7   39.62669       17.34815 12.36149       11.08404 13.47384 4.176985 8.518955 3.287737 4.954889       5.315677 0.02 
1 1 1 0   38 7  o 8.706725 3.013848  13.42459       8.929769 2.529259      -68.2  26.73608       17.85448 8.984068       10.31218 10.90996 4.182491 7.749865 3.114690 3.160092       5.214838 0.01 
1 1 1 0   38 8  o 5.360301 2.448574  -2.273640      8.173426 2.203816      11.7   -17.15692      16.00100 2.980767       9.507352 5.992959 2.924417 6.518765 2.825742 -0.5258060     4.066575 0.00 
1 1 1 0   38 9  o 5.847173 2.780817  -8.171658      12.40617 7.571022      -17.9  -9.529503      15.88774 -6.050087      19.85937 6.473335 3.097394 7.363181 3.506477 -0.8898454     4.678593 0.01 
1 1 1 0   39 0  x ?        ?         ?              ?        ?             ?      ?              ?        ?              ?        ?        ?        ?        ?        ?              ?        ?    
1 1 1 0   39 1  o 15.79305 2.793031  43.39896       11.87326 8.762155      99.8   57.25340       16.63633 29.01589       16.95075 17.12142 3.592587 11.19192 4.120140 5.929502       5.466465 0.04 
1 1 1 0   39 2  o 5.701842 2.566990  -0.5274509     8.594701 8.731186      -81.1  3.284719       12.76612 -3.687776      11.62355 7.101344 3.167841 6.063234 2.822618 1.038110       4.242923 0.01 
1 1 1 0   39 3  o 8.198480 3.033832  11.79159       9.211182 6.693741      -177.5 -0.8484886E-01 15.05370 18.89945       11.64580 7.079057 3.266370 9.764766 3.437636 -2.685709      4.741995 0.01 
1 1 1 0   39 4  o 6.443491 2.766849  3.569788       8.948534 5.369747      -10.7  0.2171352      15.14721 5.367220       11.09085 7.115435 3.280769 7.119558 3.068977 -0.4122734E-02 4.492445 0.01 
1 1 1 0   39 5  o 10.49529 3.065089  20.61303       9.546739 3.618110      92.7   61.77944       17.21815 2.339912       11.47153 17.75753 3.594007 6.739306 3.004857 11.01822       4.684661 0.01 
1 1 1 1   0  0  o 807.1813 11.82413  91267.55       2665.270 7.281149      180.0  91267.55       2665.270 91267.55       2665.270 807.1813 11.82413 807.1813 11.82413 0.000000       0.000000 0.06 
1 1 1 1   0  1  o 133.8329 2.326889  2504.583       86.94674 3.085118      180.0  2504.583       86.94674 2504.583       86.94674 133.8329 2.326889 133.8329 2.326889 0.000000       0.000000 0.00 
1 1 1 1   0  2  o 187.4245 3.012582  4911.664       157.6606 6.395694      0.0    4911.664       157.6606 4911.664       157.6606 187.4245 3.012582 187.4245 3.012582 0.000000       0.000000 0.01 
1 1 1 1   0  3  o 430.1630 9.043864  25914.90       1085.837 25.84373      180.0  25914.90       1085.837 25914.90       1085.837 430.1630 9.043864 430.1630 9.043864 0.000000       0.000000 0.13 
1 1 1 1   0  4  o 473.3011 6.996562  31336.81       924.7390 100.3294      0.0    31336.81       924.7390 31336.81       924.7390 473.3011 6.996562 473.3011 6.996562 0.000000       0.000000 0.55 
1 1 1 1   0  5  o 253.0533 3.906971  8954.058       276.0766 139.6006      180.0  8954.058       276.0766 8954.058       276.0766 253.0533 3.906971 253.0533 3.906971 0.000000       0.000000 0.51 
1 1 1 1   0  6  o 182.1491 2.966501  4639.303       150.8768 99.75770      0.0    4639.303       150.8768 4639.303       150.8768 182.1491 2.966501 182.1491 2.966501 0.000000       0.000000 0.37 
1 1 1 1   0  7  o 312.5056 4.734533  13659.71       413.1627 189.7805      180.0  13659.71       413.1627 13659.71       413.1627 312.5056 4.734533 312.5056 4.734533 0.000000       0.000000 0.97 
1 1 1 1   0  8  o 272.6720 5.928693  10411.79       451.1767 45.94696      180.0  10411.79       451.1767 10411.79       451.1767 272.6720 5.928693 272.6720 5.928693 0.000000       0.000000 0.47 
1 1 1 1   0  9  f 287.5209 4.403574  11562.01       353.5541 52.16768      180.0  11562.01       353.5541 11562.01       353.5541 287.5209 4.403574 287.5209 4.403574 0.000000       0.000000 0.43 
1 1 1 1   0  10 o 890.6104 13.04685  111202.1       3244.846 72.83672      180.0  111202.1       3244.846 111202.1       3244.846 890.6104 13.04685 890.6104 13.04685 0.000000       0.000000 0.82 
1 1 1 1   0  12 o 397.7907 5.947501  22129.82       660.6647 264.7569      0.0    22129.82       660.6647 22129.82       660.6647 397.7907 5.947501 397.7907 5.947501 0.000000       0.000000 0.81 
1 1 1 1   0  13 o 216.8169 3.469039  6573.168       210.0209 44.03832      0.0    6573.168       210.0209 6573.168       210.0209 216.8169 3.469039 216.8169 3.469039 0.000000       0.000000 0.11 
1 1 1 1   0  14 o 403.5675 6.036752  22780.74       680.3170 152.4031      180.0  22780.74       680.3170 22780.74       680.3170 403.5675 6.036752 403.5675 6.036752 0.000000       0.000000 0.66 
1 1 1 1   0  15 o 244.5215 5.458130  8370.303       372.4628 94.92245      180.0  8370.303       372.4628 8370.303       372.4628 244.5215 5.458130 244.5215 5.458130 0.000000       0.000000 0.30 
1 1 1 1   0  16 o 524.9130 7.772754  38590.68       1139.353 2.006156      180.0  38590.68       1139.353 38590.68       1139.353 524.9130 7.772754 524.9130 7.772754 0.000000       0.000000 0.02 
1 1 1 1   0  17 o 185.9663 3.104851  4837.409       161.2178 89.41808      180.0  4837.409       161.2178 4837.409       161.2178 185.9663 3.104851 185.9663 3.104851 0.000000       0.000000 0.31 
1 1 1 1   0  18 o 106.6134 2.257817  1590.540       67.18486 128.4497      0.0    1590.540       67.18486 1590.540       67.18486 106.6134 2.257817 106.6134 2.257817 0.000000       0.000000 0.31 
1 1 1 1   0  19 o 56.81397 2.798874  454.5134       44.18020 15.13429      180.0  454.5134       44.18020 454.5134       44.18020 56.81397 2.798874 56.81397 2.798874 0.000000       0.000000 0.02 
1 1 1 1   0  20 o 39.53458 2.398438  220.8744       26.26648 17.03606      180.0  220.8744       26.26648 220.8744       26.26648 39.53458 2.398438 39.53458 2.398438 0.000000       0.000000 0.02 
1 1 1 1   0  21 o 191.9777 3.212274  5159.334       172.1869 13.88684      180.0  5159.334       172.1869 5159.334       172.1869 191.9777 3.212274 191.9777 3.212274 0.000000       0.000000 0.07 
1 1 1 1   0  22 o 18.42964 4.841246  56.34155       21.53692 29.30750      180.0  56.34155       21.53692 56.34155       21.53692 18.42964 4.841246 18.42964 4.841246 0.000000       0.000000 0.01 
1 1 1 1   0  23 o 18.03558 5.105507  55.22277       22.27773 38.22352      180.0  55.22277       22.27773 55.22277       22.27773 18.03558 5.105507 18.03558 5.105507 0.000000       0.000000 0.02 
1 1 1 1   0  24 o 26.47205 3.786401  103.9790       26.34675 23.67722      0.0    103.9790       26.34675 103.9790       26.34675 26.47205 3.786401 26.47205 3.786401 0.000000       0.000000 0.01 
1 1 1 1   0  25 o 187.0453 3.217282  4904.486       168.0185 34.37369      180.0  4904.486       168.0185 4904.486       168.0185 187.0453 3.217282 187.0453 3.217282 0.000000       0.000000 0.17 
1 1 1 1   0  26 o 7.089418 4.584349  -0.5574399     21.29892 3.899163      180.0  -0.5574399     21.29892 -0.5574399     21.29892 7.089418 4.584349 7.089418 4.584349 0.000000       0.000000 0.00 
1 1 1 1   0  27 o 27.55823 3.856634  112.8644       28.02844 1.450198      180.0  112.8644       28.02844 112.8644       28.02844 27.55823 3.856634 27.55823 3.856634 0.000000       0.000000 0.00 
1 1 1 1   0  28 o 13.48568 5.583585  36.20829       20.90763 36.73721      180.0  36.20829       20.90763 36.20829       20.90763 13.48568 5.583585 13.48568 5.583585 0.000000       0.000000 0.02 
1 1 1 1   0  29 o 16.50968 4.810998  47.19865       19.26408 25.72382      180.0  47.19865       19.26408 47.19865       19.26408 16.50968 4.810998 16.50968 4.810998 0.000000       0.000000 0.02 
1 1 1 1   0  30 o 18.13074 4.330327  53.88885       19.03129 15.36731      180.0  53.88885       19.03129 53.88885       19.03129 18.13074 4.330327 18.13074 4.330327 0.000000       0.000000 0.01 
1 1 1 1   0  31 o 42.50912 2.446112  257.5679       28.82961 22.13191      0.0    257.5679       28.82961 257.5679       28.82961 42.50912 2.446112 42.50912 2.446112 0.000000       0.000000 0.05 
1 1 1 1   0  32 o 47.87687 3.977019  338.0204       52.32336 2.441012      0.0    338.0204       52.32336 338.0204       52.32336 47.87687 3.977019 47.87687 3.977019 0.000000       0.000000 0.01 
1 1 1 1   0  33 o 21.23976 3.750704  70.71800       20.18589 9.680874      180.0  70.71800       20.18589 70.71800       20.18589 21.23976 3.750704 21.23976 3.750704 0.000000       0.000000 0.01 
1 1 1 1   0  34 o 6.102906 4.021633  -1.796030      17.54622 13.71344      180.0  -1.796030      17.54622 -1.796030      17.54622 6.102906 4.021633 6.102906 4.021633 0.000000       0.000000 0.00 
1 1 1 1   0  35 o 20.36193 5.241732  72.95130       25.77078 14.69999      0.0    72.95130       25.77078 72.95130       25.77078 20.36193 5.241732 20.36193 5.241732 0.000000       0.000000 0.02 
1 1 1 1   1  0  o 628.7803 7.868051  55333.70       1382.219 14.61925      10.4   77332.31       2304.248 42968.70       1727.542 742.6479 11.10543 553.5657 11.16989 189.0823       15.75109 0.10 
1 1 1 1   1  1  o 193.8540 2.182905  5250.404       118.2280 21.93544      -17.6  5266.986       167.6916 5234.015       166.7121 194.1459 3.091522 193.5374 3.083126 0.6084747      4.366139 0.05 
1 1 1 1   1  2  o 280.6839 3.486363  11009.66       273.4016 13.04754      9.6    10924.37       332.0990 11189.05       481.6167 279.5697 4.251739 282.8555 6.094333 -3.285736      7.430893 0.04 
1 1 1 1   1  3  o 529.9031 5.512591  39261.52       816.1370 104.1912      16.8   39225.63       1153.149 39297.55       1155.238 529.4212 7.796023 529.9056 7.803011 -0.4843750     11.03018 0.56 
1 1 1 1   1  4  o 344.5693 3.653598  16592.27       351.7290 110.7964      133.0  16616.11       498.1873 16568.58       496.6561 344.7483 5.172252 344.2553 5.163738 0.4929504      7.308651 0.45 
1 1 1 1   1  5  o 306.2947 3.784750  13111.70       323.8825 94.47605      -12.8  13532.28       579.1121 12920.27       390.6988 311.0188 6.664463 304.0174 4.599735 7.001404       8.097692 0.43 
1 1 1 1   1  6  o 325.5062 3.470754  14808.20       315.6414 6.072563      -78.3  14953.23       450.8569 14668.78       442.0424 327.0184 4.934642 323.8962 4.884804 3.122162       6.943487 0.04 
1 1 1 1   1  7  o 144.3257 2.497549  2910.771       100.7090 133.0887      -2.4   0.000000       0.000000 2910.771       100.7090 ?        ?        144.3257 2.497549 ?              ?        0.56 
1 1 1 1   1  8  o 258.5769 3.259341  9346.115       235.4672 187.9028      -51.0  9280.284       286.3208 9483.670       413.8807 257.6252 3.977898 260.3065 5.690879 -2.681244      6.943326 0.86 
1 1 1 1   1  9  o 191.3705 2.193410  5117.208       117.2750 82.21327      10.8   5085.165       164.8828 5150.016       166.8383 190.7481 3.093887 191.9601 3.110814 -1.211960      4.387402 0.43 
1 1 1 1   1  10 o 100.2619 1.670201  1404.410       46.78593 149.5603      -168.0 1396.744       57.21862 1419.877       81.26965 99.98545 2.048282 100.7615 2.889827 -0.7760239     3.542112 0.25 
1 1 1 1   1  11 o 352.1087 3.743602  17325.86       368.2793 151.1767      -118.6 17228.17       517.7029 17425.94       524.0056 351.0507 5.278372 353.0582 5.312253 -2.007538      7.488741 0.53 
1 1 1 1   1  12 o 716.8851 7.426464  71894.54       1487.450 111.9065      -37.4  71118.48       2078.698 72708.89       2129.363 712.5123 10.44211 720.4084 10.57937 -7.896179      14.86475 0.64 
1 1 1 1   1  13 o 447.5067 4.702599  27993.31       587.9607 306.5798      124.5  27508.26       815.8481 28517.46       848.0929 443.4782 6.584551 451.5281 6.722763 -8.049866      9.410199 0.81 
1 1 1 1   1  14 o 467.8340 6.943552  30624.34       907.5788 47.25390      -60.5  30624.34       907.5788 0.000000       0.000000 467.8340 6.943552 ?        ?        ?              ?        0.27 
1 1 1 1   1  15 o 306.3774 3.309183  13119.02       283.2620 26.74771      89.0   13145.33       401.3366 13092.91       399.8534 306.6109 4.685009 305.9995 4.677021 0.6114502      6.619957 0.11 
1 1 1 1   1  16 o 143.5637 3.704729  2883.677       148.4735 131.8699      -140.2 2883.677       148.4735 0.000000       0.000000 143.5637 3.704729 ?        ?        ?              ?        0.29 
1 1 1 1   1  17 o 92.65401 2.142482  1199.783       55.46157 64.38828      -24.6  0.000000       0.000000 1199.783       55.46157 ?        ?        92.65401 2.142482 ?              ?        0.11 
1 1 1 1   1  18 o 149.9865 2.182755  3144.714       91.46774 46.30570      99.8   3046.003       153.3345 3199.243       113.9650 147.4709 3.724520 151.2541 2.696829 -3.783203      4.598363 0.16 
1 1 1 1   1  19 o 89.69099 1.517464  1124.260       38.02577 44.75803      128.8  1113.783       53.39697 1135.040       54.16437 89.25296 2.141328 90.10026 2.151676 -0.8472977     3.035621 0.10 
1 1 1 1   1  20 o 49.20450 1.726487  338.8453       23.69765 60.24417      -148.2 345.0486       29.95658 328.4718       38.73876 49.62716 2.165753 48.36246 2.880036 1.264702       3.603483 0.07 
1 1 1 1   1  21 o 66.24110 1.509441  613.3085       27.93538 24.21398      -66.4  619.1442       39.78127 607.6314       39.23755 66.50215 2.143877 65.88094 2.134543 0.6212082      3.025307 0.04 
1 1 1 1   1  22 o 76.47868 1.528358  817.6111       32.65701 57.03997      36.7   818.4989       46.25176 816.7286       46.11651 76.46424 2.167192 76.38174 2.163185 0.8250427E-01  3.062040 0.10 
1 1 1 1   1  23 o 130.6892 2.107425  2389.454       76.94891 45.37460      77.5   2385.215       93.07403 2398.608       136.7810 130.5284 2.552187 130.6784 3.750252 -0.1499481     4.536304 0.14 
1 1 1 1   1  24 o 96.63688 1.650756  1306.028       44.56938 92.31841      -139.5 1253.772       62.18914 1361.212       63.90721 94.62936 2.352219 98.60365 2.319776 -3.974297      3.303679 0.21 
1 1 1 1   1  25 o 81.88105 1.626707  937.8476       37.21376 47.93193      119.4  924.0954       52.69622 951.5290       52.56044 81.18853 2.325529 82.39075 2.285543 -1.202225      3.260643 0.10 
1 1 1 1   1  26 o 79.57057 1.634610  886.1151       36.33937 47.29611      -130.1 886.6862       50.98855 885.5257       51.80442 79.49158 2.298248 79.43349 2.336817 0.5808258E-01  3.277600 0.10 
1 1 1 1   1  27 o 11.13811 3.897055  15.67578       14.95113 26.55893      36.7   43.36974       22.66462 -5.660200      19.89354 17.14445 4.625679 9.081287 4.007758 8.063160       6.120378 0.01 
1 1 1 1   1  28 o 65.50329 1.622263  601.5611       29.68897 19.93155      78.4   586.7075       41.77519 616.7191       42.20113 64.52682 2.321001 66.16703 2.286255 -1.640205      3.257914 0.05 
1 1 1 1   1  29 f 20.78709 2.586914  62.01213       14.69986 57.61018      -138.1 58.32621       19.73004 66.61103       22.03847 19.88901 3.686330 21.24309 3.855180 -1.354082      5.333989 0.05 
1 1 1 1   1  30 o 43.27100 1.720872  263.9751       20.76296 14.45204      18.6   250.8795       29.28439 277.2126       29.44278 41.96597 2.509087 44.15761 2.395475 -2.191647      3.468979 0.03 
1 1 1 1   1  31 o 12.69731 3.890310  23.95871       15.10184 52.47190      29.6   20.32665       16.11644 50.11105       43.24622 12.00357 4.051577 18.24603 6.601866 -6.242455      7.745961 0.03 
1 1 1 1   1  32 o 8.880248 3.391320  8.581902       11.70877 44.97351      -139.0 -0.3169855     16.66936 17.24834       16.45022 8.643955 3.744320 11.34415 4.076005 -2.700193      5.534776 0.02 
1 1 1 1   1  33 o 14.30259 3.973481  32.21001       16.44500 4.634719      128.3  34.94788       33.04855 31.30900       18.95883 15.23708 5.725092 14.09404 4.366144 1.143037       7.199993 0.00 
1 1 1 1   1  34 o 11.85513 3.847169  21.56689       14.57258 10.49486      -79.9  54.59889       24.17540 2.714793       18.26359 18.08208 4.731553 9.222086 3.956257 8.859999       6.167623 0.01 
1 1 1 1   1  35 o 13.54677 3.450611  29.05835       13.09413 16.57180      81.6   20.22342       18.78274 37.41196       18.26395 11.78746 4.337471 15.07674 4.187061 -3.289275      6.028692 0.01 
1 1 1 1   2  0  o 166.5487 1.930067  3875.362       89.80994 12.98499      -35.0  3744.676       123.2098 4023.515       131.1860 163.7077 2.693799 169.6923 2.767034 -5.984619      3.861740 0.02 
1 1 1 1   2  1  o 313.9374 4.023530  13774.60       352.9077 16.35031      165.9  18844.35       569.9269 10621.86       449.4376 367.1117 5.556612 275.6050 5.836755 91.50668       8.058763 0.06 
1 1 1 1   2  2  o 367.8441 3.880970  18910.58       398.8549 50.44653      -0.1   18570.03       553.4083 19278.69       575.3643 364.4378 5.435148 371.3197 5.546054 -6.881836      7.765278 0.21 
1 1 1 1   2  3  f 289.5003 3.107571  11711.27       251.3512 84.18552      81.6   11744.21       356.4160 11678.68       354.5202 289.8652 4.400990 289.0558 4.389838 0.8094177      6.216059 0.27 
1 1 1 1   2  4  o 163.5275 1.918744  3736.028       87.66350 22.52525      48.9   3712.900       123.3399 3759.638       124.6199 163.0118 2.708156 164.0344 2.719202 -1.022629      3.837729 0.05 
1 1 1 1   2  5  f 222.8794 2.471183  6940.788       153.8812 58.17846      -70.6  7004.062       219.4886 6879.623       215.8002 223.8699 3.509178 221.8730 3.481260 1.996887       4.943026 0.22 
1 1 1 1   2  6  o 177.4594 2.903925  4400.765       143.9777 54.05714      -155.1 0.000000       0.000000 4400.765       143.9777 ?        ?        177.4594 2.903925 ?              ?        0.22 
1 1 1 1   2  7  o 138.5774 1.718489  2683.095       66.53497 85.15627      -57.4  2688.804       94.28056 2677.429       93.90986 138.7135 2.432723 138.4198 2.428298 0.2936401      3.437263 0.41 
1 1 1 1   2  8  o 159.6165 1.904537  3559.821       84.93335 28.30563      35.3   3560.870       120.0921 3558.770       120.1357 159.6233 2.692820 159.5762 2.694594 0.4711914E-01  3.809477 0.18 
1 1 1 1   2  9  o 473.2806 5.719837  31339.54       756.3331 155.7568      -29.8  31457.46       930.0945 31109.34       1299.510 473.9834 7.023493 470.8152 9.879122 3.168182       12.12132 0.87 
1 1 1 1   2  11 o 506.0190 6.099830  35804.28       862.3734 242.9490      126.0  35812.36       1056.676 35788.15       1492.296 505.9532 7.475162 505.4156 10.56806 0.5375977      12.94457 0.80 
1 1 1 1   2  12 o 331.9926 4.101396  15403.78       380.4265 205.3189      -94.9  15129.96       457.1287 16020.64       686.1179 328.9948 4.973231 338.4174 7.256635 -9.422607      8.797260 0.60 
1 1 1 1   2  13 o 387.3916 4.098733  20974.55       443.6195 69.76882      -136.1 20953.50       626.6711 20995.70       628.0768 387.1031 5.794315 387.4922 5.801482 -0.3890991     8.199469 0.30 
1 1 1 1   2  14 o 244.5884 2.714348  8359.153       185.4864 129.8237      1.8    8536.090       267.4961 8195.285       257.4284 247.1310 3.874176 242.1496 3.805063 4.981400       5.430262 0.38 
1 1 1 1   2  15 o 229.8139 2.581387  7380.125       165.7449 58.51740      7.9    7309.656       232.1551 7453.385       236.7086 228.6804 3.633612 230.9163 3.669007 -2.235962      5.163792 0.18 
1 1 1 1   2  16 o 384.5852 4.082423  20684.96       438.6533 95.17297      36.5   20750.45       622.1467 20620.23       618.5676 384.9754 5.784276 383.7678 5.769097 1.207642       8.169476 0.51 
1 1 1 1   2  17 o 194.5467 3.207419  5292.698       174.3373 116.3085      114.6  0.000000       0.000000 5292.698       174.3373 ?        ?        194.5467 3.207419 ?              ?        0.40 
1 1 1 1   2  18 o 78.63961 1.461020  864.1722       32.10025 94.28548      -83.7  848.4003       44.98704 880.5319       45.81758 77.87891 2.069387 79.34103 2.068684 -1.462112      2.926059 0.17 
1 1 1 1   2  19 o 145.2100 1.872518  2947.568       75.96845 21.73700      153.0  2883.047       105.4768 3017.114       109.5078 143.5653 2.629642 146.8625 2.668845 -3.297180      3.746698 0.08 
1 1 1 1   2  20 o 160.6514 1.994890  3608.488       89.53944 44.59102      -174.8 3539.030       124.6483 3682.541       128.7049 159.0306 2.805401 162.2195 2.839757 -3.188965      3.991803 0.18 
1 1 1 1   2  21 o 67.26801 1.678886  632.5609       31.55300 67.16374      60.4   606.8705       39.03268 681.0062       53.60055 65.83986 2.124700 69.70074 2.757904 -3.860886      3.481434 0.12 
1 1 1 1   2  22 o 30.65651 2.518912  132.4077       21.38466 96.29340      30.0   127.3126       24.87936 146.8193       41.84225 30.00084 3.008779 31.96077 4.836915 -1.959925      5.696358 0.07 
1 1 1 1   2  23 o 73.94304 1.562191  764.4198       32.27322 73.20347      138.3  737.8550       45.34041 791.7015       45.94811 72.58117 2.238567 75.18951 2.189588 -2.608337      3.131370 0.13 
1 1 1 1   2  24 o 104.2740 1.673351  1520.684       48.74992 36.25039      97.8   1552.941       70.00173 1490.308       67.93051 105.3115 2.379151 103.1682 2.356720 2.143288       3.348804 0.09 
1 1 1 1   2  25 o 80.19873 1.627831  899.7284       36.47436 29.63940      -63.9  883.6341       51.05925 916.4998       52.12225 79.39046 2.304385 80.85394 2.309704 -1.463486      3.262656 0.06 
1 1 1 1   2  26 o 21.85489 3.128454  68.51912       18.55824 36.57456      -3.0   68.65443       26.80010 68.39445       25.72361 21.61252 4.580788 21.59772 4.412231 0.1480865E-01  6.360142 0.02 
1 1 1 1   2  27 o 135.2744 1.892203  2565.796       71.51451 38.66697      -34.8  2551.524       100.9008 2580.202       101.3745 134.6464 2.682185 135.4019 2.679743 -0.7554779     3.791456 0.18 
1 1 1 1   2  28 o 13.54143 3.616023  26.99089       13.93810 55.57401      100.9  17.27724       20.49080 35.35553       19.01476 12.25095 4.526476 15.47033 4.263027 -3.219384      6.217909 0.03 
1 1 1 1   2  29 o 32.45548 1.887593  148.6247       17.04233 38.84027      127.7  152.2646       24.56639 145.2478       23.66203 32.68119 2.714993 31.92308 2.677647 0.7581100      3.813264 0.05 
1 1 1 1   2  30 o 68.25373 2.285461  660.4447       43.52093 33.90855      -35.6  660.4447       43.52093 0.000000       0.000000 68.25373 2.285461 ?        ?        ?              ?        0.10 
1 1 1 1   2  31 o 22.90155 2.249795  75.27445       14.20963 32.63668      -77.0  80.83693       19.87736 69.46099       20.32087 23.46963 3.107690 21.59406 3.486958 1.875566       4.670826 0.04 
1 1 1 1   2  32 o 13.15384 3.346482  26.37037       12.32617 27.00790      134.2  26.42068       16.81071 26.31188       18.12732 13.19020 4.115411 13.22643 4.290712 -0.3622913E-01 5.945319 0.02 
1 1 1 1   2  33 o 8.266015 3.456046  3.359776       13.35018 11.84967      93.1   -4.350342      19.18713 10.59526       18.58717 8.701132 3.882423 10.43883 4.186379 -1.737700      5.709551 0.00 
1 1 1 1   2  34 o 20.47843 3.049324  63.44406       16.91529 17.01976      -0.6   54.77077       31.45115 66.97392       20.06428 17.64785 5.645111 20.76139 3.588830 -3.113533      6.689318 0.02 
1 1 1 1   2  35 o 18.35692 2.851311  51.04550       14.14931 16.45001      -80.0  45.90673       19.80047 56.40786       20.22663 16.67032 4.241599 18.67153 3.997895 -2.001205      5.828750 0.02 
1 1 1 1   3  0  o 681.6648 8.150469  65042.23       1552.259 109.4944      14.2   64567.77       1886.120 66038.12       2732.586 678.8410 9.944673 685.4442 14.26892 -6.603149      17.39248 0.65 
1 1 1 1   3  1  o 739.5874 8.833920  76591.73       1825.382 45.81896      79.1   76703.75       2239.011 76369.70       3152.149 739.6899 10.83417 736.7807 15.31291 2.909180       18.75805 0.37 
1 1 1 1   3  2  o 417.4162 6.194151  24368.01       722.3737 85.37184      47.6   24368.01       722.3737 0.000000       0.000000 417.4162 6.194151 ?        ?        ?              ?        0.37 
1 1 1 1   3  3  o 222.5627 2.461028  6920.926       153.0311 32.48882      127.7  6945.130       217.0619 6897.007       215.7811 222.9312 3.484993 222.1577 3.476491 0.7734833      4.922516 0.09 
1 1 1 1   3  4  o 366.4480 3.871358  18767.52       396.3570 102.6347      0.5    18919.55       565.1913 18620.40       555.9890 367.8425 5.499494 364.9256 5.453195 2.916931       7.744790 0.49 
1 1 1 1   3  5  f 197.2795 2.578373  5438.104       142.1145 100.1571      -161.8 5318.570       241.5274 5501.403       175.7602 195.0542 4.432006 198.4123 3.170597 -3.358139      5.449346 0.36 
1 1 1 1   3  6  o 63.96666 1.192676  571.6309       21.31508 50.95034      -158.1 565.3738       30.01999 577.9926       30.26970 63.59109 1.691177 64.29747 1.686470 -0.7063828     2.388359 0.08 
1 1 1 1   3  7  o 249.8109 3.157326  8722.674       220.3645 160.9653      -168.7 8398.948       367.3536 8904.646       275.4221 245.0003 5.366694 252.3653 3.906235 -7.364975      6.637776 0.82 
1 1 1 1   3  8  o 266.4799 2.898859  9924.708       215.8253 93.84082      -75.8  9749.890       299.7725 10112.84       310.9823 264.0616 4.063270 268.9270 4.138953 -4.865387      5.800094 0.69 
1 1 1 1   3  9  o 397.5477 4.193574  22095.00       465.7838 74.22213      -149.1 22299.59       664.9213 21897.86       652.6848 399.2272 5.961277 395.6205 5.904918 3.606689       8.390761 0.61 
1 1 1 1   3  10 o 340.7405 3.630164  16225.79       345.5897 91.66061      113.0  16248.00       489.4152 16203.72       488.0629 340.9035 5.138485 340.4391 5.131278 0.4644470      7.261821 0.44 
1 1 1 1   3  11 o 497.3942 6.006431  34592.63       834.6954 109.1023      -144.3 33891.57       999.5151 36208.29       1517.359 492.2228 7.268031 508.3696 10.68312 -16.14676      12.92104 0.52 
1 1 1 1   3  12 o 381.5715 5.710989  20356.72       608.8329 95.46348      -155.8 20262.13       857.0129 20453.10       865.0834 380.5211 8.061165 382.3070 8.099066 -1.785919      11.42704 0.38 
1 1 1 1   3  13 o 411.9226 4.343515  23716.77       499.8824 247.3774      24.7   23479.83       699.4492 23964.14       714.6775 409.7474 6.109831 413.9464 6.179525 -4.199066      8.690027 0.76 
1 1 1 1   3  14 o 228.1479 2.559633  7273.021       163.1568 63.21276      -88.0  7313.595       231.7123 7233.122       229.7768 228.7566 3.625473 227.4949 3.615129 1.261703       5.119884 0.19 
1 1 1 1   3  15 f 381.0118 4.041938  20295.21       430.2679 92.06326      52.4   20210.89       605.7932 20381.03       611.2245 380.0739 5.704867 381.6676 5.731981 -1.593658      8.087095 0.44 
1 1 1 1   3  16 o 291.6180 3.660305  11891.21       298.2239 79.01703      30.6   11897.56       516.6541 11888.03       365.2076 291.4160 6.345643 291.5092 4.484114 -0.9317017E-01 7.770101 0.36 
1 1 1 1   3  17 o 266.9980 2.937914  9967.644       219.1583 99.29601      135.6  9828.801       305.6787 10114.50       314.3776 265.0144 4.128430 268.8317 4.185625 -3.817352      5.879063 0.45 
1 1 1 1   3  18 o 325.2928 4.050846  14819.20       368.1552 149.9170      -4.2   14767.87       635.9292 14845.08       451.5131 323.9103 7.027052 325.3704 4.966855 -1.460114      8.605179 0.75 
1 1 1 1   3  19 o 123.7723 1.711911  2141.283       59.19913 64.84726      -139.2 2139.969       83.38223 2142.618       84.06233 123.6997 2.412648 123.7752 2.430844 -0.7546234E-01 3.424891 0.20 
1 1 1 1   3  20 o 46.35254 1.580244  300.6573       20.43492 33.91463      -95.5  282.8743       28.57174 319.2799       29.23846 44.91553 2.284325 47.73141 2.198402 -2.815887      3.170349 0.04 
1 1 1 1   3  21 o 115.4569 1.963797  1863.989       63.34718 85.56460      12.2   1888.949       77.05424 1811.942       111.2669 116.2013 2.373420 113.6589 3.508102 2.542450       4.235552 0.24 
1 1 1 1   3  22 o 130.7333 1.798040  2389.789       65.67445 73.30947      -90.4  2375.714       92.34693 2404.193       93.41773 130.2874 2.536935 131.0646 2.551133 -0.7772369     3.597821 0.22 
1 1 1 1   3  23 o 44.80027 2.072254  281.3883       25.86761 30.33808      81.8   310.7115       52.76571 272.1116       29.67864 46.85489 4.071122 44.02445 2.422234 2.830437       4.737220 0.03 
1 1 1 1   3  24 o 62.28983 1.624666  542.9929       28.25018 27.39607      -43.7  547.1667       40.56230 539.0611       39.36804 62.47022 2.328087 62.01017 2.276186 0.4600487      3.255919 0.04 
1 1 1 1   3  25 o 149.5890 2.268927  3134.503       94.82674 50.00288      -15.1  3172.045       161.2319 3114.650       117.2496 150.0493 3.849149 149.0044 2.816446 1.044937       4.769520 0.20 
1 1 1 1   3  26 o 58.92109 1.687446  486.3880       27.75006 28.19831      120.4  508.2830       40.15376 466.3696       38.39437 60.14668 2.394266 57.60994 2.390584 2.536743       3.383400 0.05 
1 1 1 1   3  27 o 67.88610 1.635217  645.6237       31.01467 41.19342      -54.9  663.4514       44.43167 628.6829       43.31248 68.67993 2.318864 66.85334 2.322412 1.826591       3.281878 0.10 
1 1 1 1   3  28 o 59.63100 1.641814  499.0280       27.32709 26.85138      148.2  508.2083       39.24225 490.3850       38.07679 60.03502 2.344088 58.97802 2.315282 1.057003       3.294735 0.06 
1 1 1 1   3  29 o 29.52681 2.650543  124.3932       21.63323 17.34902      106.8  124.3921       23.58565 124.3992       54.30289 29.46583 2.902605 28.03921 6.963495 1.426620       7.544228 0.02 
1 1 1 1   3  30 o 48.68475 1.662914  333.9691       22.58581 27.95385      -93.9  353.1738       32.54907 316.1350       31.36607 49.85841 2.343182 47.15010 2.388824 2.708309       3.346189 0.07 
1 1 1 1   3  31 o 16.79237 3.013672  41.81274       13.61948 16.10337      -67.3  40.94992       18.19783 42.91141       20.53495 16.33784 4.015645 16.65093 4.362584 -0.3130836     5.929379 0.01 
1 1 1 1   3  32 o 34.36223 1.979737  168.5420       18.92593 28.33107      121.0  190.4182       29.35109 152.9729       24.76110 36.08325 2.936812 32.40494 2.761218 3.678310       4.031028 0.05 
1 1 1 1   3  33 o 23.37486 3.124885  81.89017       19.89692 22.94884      -36.6  81.89017       19.89692 0.000000       0.000000 23.37486 3.124885 ?        ?        ?              ?        0.03 
1 1 1 1   3  34 o 23.12731 2.300806  78.17983       14.66977 24.57627      -155.9 88.02416       20.77703 68.39375       20.71547 24.10537 3.161127 20.92380 3.677762 3.181574       4.849603 0.03 
1 1 1 1   3  35 o 10.90764 3.919629  17.19953       15.21271 21.64656      46.7   -13.49026      28.91552 28.94528       17.88852 9.676809 4.486712 13.35596 4.255762 -3.679152      6.184019 0.01 
1 1 1 1   4  0  o 717.8802 6.656273  72088.97       1335.039 127.5394      -130.2 76070.15       2232.256 69871.98       1665.788 736.6180 10.84653 706.4672 8.439505 30.15082       13.74309 0.71 
1 1 1 1   4  1  o 268.7179 2.903483  10089.85       217.9850 35.29364      119.3  9880.620       301.6163 10318.64       315.4001 265.8847 4.060231 271.7111 4.154739 -5.826416      5.809245 0.11 
1 1 1 1   4  2  o 67.40723 2.269545  635.5548       42.68118 47.35672      -88.3  0.000000       0.000000 635.5548       42.68118 ?        ?        67.40723 2.269545 ?              ?        0.04 
1 1 1 1   4  3  o 220.4028 4.893869  6790.964       301.3564 97.00200      -16.0  6790.964       301.3564 0.000000       0.000000 220.4028 4.893869 ?        ?        ?              ?        0.31 
1 1 1 1   4  4  o 362.9290 3.839692  18409.42       389.3399 93.24182      -80.2  17924.45       535.4136 18953.64       567.1778 358.0327 5.352490 368.1572 5.514106 -10.12445      7.684693 0.52 
1 1 1 1   4  5  o 135.9620 1.690483  2582.650       64.21542 94.21322      128.1  2477.427       88.03897 2702.272       93.86985 133.1563 2.366478 139.0669 2.415971 -5.910599      3.381883 0.28 
1 1 1 1   4  6  o 95.35612 1.378717  1270.340       36.73116 178.9636      -54.7  1215.787       50.55310 1331.348       53.46011 93.28175 1.939726 97.61418 1.960226 -4.332436      2.757720 0.51 
1 1 1 1   4  7  o 281.1853 3.038157  11051.12       238.6788 61.88085      115.1  11092.29       338.7301 11010.52       336.3678 281.6301 4.304908 280.5913 4.290712 1.038818       6.078030 0.58 
1 1 1 1   4  8  o 152.5445 2.592285  3251.850       110.4816 102.6845      -52.4  3200.691       154.2632 3305.725       158.3044 151.3130 3.649011 153.7747 3.684659 -2.461639      5.185749 0.47 
1 1 1 1   4  9  o 237.8819 3.033590  7907.909       201.6179 62.38954      75.4   7635.061       337.0039 8060.006       251.6143 233.6614 5.162227 240.1355 3.750317 -6.474121      6.380710 0.33 
1 1 1 1   4  10 o 221.1153 2.860588  6831.588       176.7197 43.61189      12.6   6739.067       213.4017 7033.499       315.2511 219.6005 3.478194 224.3034 5.030486 -4.702942      6.115850 0.14 
1 1 1 1   4  11 o 225.1158 2.515877  7080.490       158.2363 231.7960      -11.8  7018.431       221.8425 7144.765       225.7691 224.1091 3.543027 226.1165 3.573727 -2.007401      5.032351 0.50 
1 1 1 1   4  12 o 300.4334 3.241953  12612.52       272.1233 84.11325      100.3  12441.40       379.3351 12793.94       390.5928 298.3469 4.550830 302.5417 4.620916 -4.194824      6.485593 0.27 
1 1 1 1   4  13 o 299.9400 3.737654  12572.93       313.2162 13.82442      -87.5  12574.51       383.8774 12569.78       541.7523 299.9265 4.581071 299.7737 6.468393 0.1527100      7.926305 0.05 
1 1 1 1   4  14 o 222.2773 2.510472  6903.563       155.9054 94.08236      -139.4 6988.987       222.9884 6821.874       218.0613 223.6213 3.569097 220.9327 3.532707 2.688583       5.021800 0.27 
1 1 1 1   4  15 o 86.02525 2.089080  1034.023       50.21019 117.5208      -2.5   0.000000       0.000000 1034.023       50.21019 ?        ?        86.02525 2.089080 ?              ?        0.15 
1 1 1 1   4  16 o 263.8394 2.905787  9730.648       214.1975 136.6974      -84.8  9641.859       300.1588 9822.782       305.7608 262.5493 4.091941 264.9980 4.129795 -2.448700      5.813707 0.53 
1 1 1 1   4  17 f 98.99548 1.541933  1369.395       42.64732 107.9880      91.0   1383.236       60.47749 1355.703       60.14868 99.48128 2.175914 98.48596 2.185953 0.9953156      3.084314 0.20 
1 1 1 1   4  18 o 51.28612 1.477491  367.8703       21.14865 102.7227      -78.4  371.9565       30.00463 363.8359       29.81368 51.54023 2.088003 50.97299 2.097944 0.5672379      2.959920 0.13 
1 1 1 1   4  19 o 142.9134 1.852593  2855.106       73.97137 20.51238      22.6   2875.804       105.4218 2835.032       103.8193 143.3808 2.631652 142.3624 2.610189 1.018448       3.706573 0.07 
1 1 1 1   4  20 o 106.0128 3.390230  1575.710       100.2859 59.14475      61.9   0.000000       0.000000 1575.710       100.2859 ?        ?        106.0128 3.390230 ?              ?        0.16 
1 1 1 1   4  21 o 180.7280 2.175377  4568.366       109.8426 55.66695      -134.4 4436.308       151.2627 4715.692       159.7678 177.9931 3.041709 183.5015 3.116297 -5.508316      4.354687 0.24 
1 1 1 1   4  22 o 87.54337 1.574844  1071.390       38.51870 115.8913      -70.1  1036.543       53.98455 1107.529       54.97633 86.04587 2.247505 88.97574 2.211533 -2.929871      3.153118 0.23 
1 1 1 1   4  23 o 40.82720 1.824222  233.5896       20.75582 71.72607      8.3    224.5345       29.98321 241.9216       28.76124 39.94928 2.702225 41.49487 2.492348 -1.545597      3.676115 0.07 
1 1 1 1   4  24 o 148.5123 2.676121  3090.655       111.0399 35.90020      -51.0  3103.295       158.4899 3078.469       155.6177 148.5288 3.822442 147.9477 3.767849 0.5811310      5.367285 0.13 
1 1 1 1   4  25 o 40.34509 1.911087  228.3510       21.48057 22.89567      -169.2 254.9833       31.44362 205.0457       29.41405 42.55859 2.657710 38.13091 2.780105 4.427689       3.846090 0.03 
1 1 1 1   4  26 o 28.65765 2.279526  115.9029       18.10110 31.86791      101.3  110.5303       26.02326 120.9387       25.19449 27.80018 3.422618 29.14789 3.143417 -1.347713      4.647084 0.03 
1 1 1 1   4  27 o 93.25162 2.025104  1220.302       52.76117 55.58543      -148.3 1230.595       61.97334 1193.193       100.5753 93.53542 2.373389 91.55302 3.941181 1.982399       4.600639 0.19 
1 1 1 1   4  28 o 42.66336 1.790099  255.9155       21.29005 35.05675      45.0   258.5722       30.36300 253.3460       29.86065 42.74314 2.554187 42.31101 2.537671 0.4321289      3.600507 0.06 
1 1 1 1   4  29 o 24.02116 2.342615  82.24297       15.52239 26.35865      -99.5  61.53118       23.88376 97.38879       20.42398 20.24537 4.352019 26.04281 2.853670 -5.797443      5.204181 0.03 
1 1 1 1   4  30 o 11.17728 3.539893  17.90431       12.39252 17.71374      162.9  29.96098       18.37368 7.842250       16.78518 14.18013 4.280301 9.937601 3.980697 4.242534       5.845249 0.01 
1 1 1 1   4  31 o 20.20934 2.475263  59.16830       13.68460 12.20688      -154.7 58.02197       19.88408 60.19984       18.86223 19.57722 3.772122 20.05239 3.493697 -0.4751720     5.141481 0.01 
1 1 1 1   4  32 o 23.85325 2.427437  82.53101       15.95217 16.20219      37.4   71.66266       20.27664 100.1839       25.84177 21.80886 3.441782 25.72473 3.701967 -3.915876      5.054743 0.02 
1 1 1 1   4  33 o 29.67483 1.912350  126.2174       15.77059 6.889254      -61.4  98.47649       21.33060 159.6641       23.42176 25.70058 3.028729 33.07449 2.554416 -7.373915      3.962101 0.01 
1 1 1 1   4  34 o 18.74743 2.725275  52.59431       13.85683 7.033557      163.0  51.25887       19.49880 53.95687       19.69572 17.86754 4.005248 18.37142 3.954422 -0.5038776     5.628451 0.01 
1 1 1 1   4  35 o 7.944393 3.464852  -0.6051727E-01 14.47800 12.49338      163.2  4.305226       17.11056 -11.06492      27.16554 9.106495 3.865563 9.536289 4.395751 -0.4297943     5.853649 0.00 
1 1 1 1   5  0  o 229.0525 2.059682  7330.050       131.8093 71.69857      69.2   7560.966       192.0190 7124.288       181.2590 232.6165 2.954561 225.8009 2.873181 6.815567       4.121238 0.22 
1 1 1 1   5  1  o 294.3786 2.825530  12108.73       232.3898 30.83352      -154.4 12119.55       367.4108 12101.52       300.0302 294.4566 4.466011 294.2671 3.649324 0.1895447      5.767393 0.13 
1 1 1 1   5  2  o 852.8152 10.18605  101930.5       2427.009 195.9267      -70.0  99534.61       4094.953 103227.8       3013.286 840.0983 17.44649 857.4946 12.57761 -17.39630      21.50759 0.90 
1 1 1 1   5  3  o 347.8403 4.253225  16912.47       413.3415 112.4804      -168.0 16823.57       503.6734 17095.81       723.3514 346.8725 5.197186 349.5027 7.407777 -2.630249      9.049083 0.57 
1 1 1 1   5  4  f 215.0072 2.393002  6459.256       143.7497 136.0688      -82.6  6478.015       203.7809 6440.676       202.8081 215.2953 3.387802 214.6741 3.381386 0.6211853      4.786541 0.53 
1 1 1 1   5  5  o 450.2441 6.675424  28377.92       839.7263 21.72186      -129.8 28377.92       839.7263 0.000000       0.000000 450.2441 6.675424 ?        ?        ?              ?        0.26 
1 1 1 1   5  6  o 154.5941 1.851054  3339.274       79.95078 134.2547      37.8   3323.841       112.5699 3354.983       113.5717 154.2213 2.612565 154.9419 2.623557 -0.7205353     3.702505 0.63 
1 1 1 1   5  7  f 195.0990 2.219516  5318.833       120.9829 112.2495      95.8   5317.499       170.9004 5320.172       171.2917 195.0465 3.136130 195.0952 3.142525 -0.4878235E-01 4.439682 0.65 
1 1 1 1   5  8  o 250.9832 2.749738  8802.984       192.8177 90.40055      138.9  8612.054       266.7535 9011.895       279.0315 248.2028 3.846738 253.8950 3.933582 -5.692245      5.501860 0.56 
1 1 1 1   5  9  o 447.7442 5.425961  28034.10       678.7620 81.91221      -173.8 27643.09       818.6567 28894.06       1214.080 444.5023 6.591997 454.0683 9.570070 -9.566071      11.62070 0.55 
1 1 1 1   5  10 o 193.2400 2.557589  5217.380       138.0825 123.5195      9.7    5219.265       238.2467 5216.427       169.4436 193.2409 4.412829 193.2137 3.138893 0.2720642E-01  5.415322 0.30 
1 1 1 1   5  11 o 432.7789 4.546706  26178.63       549.7609 149.0444      126.4  25885.52       768.1279 26486.46       787.1807 430.2365 6.390216 435.1957 6.474094 -4.959198      9.096634 0.57 
1 1 1 1   5  12 o 426.6306 4.489240  25440.97       535.1009 280.5620      36.9   25215.35       749.6627 25675.33       764.0359 424.6152 6.319162 428.4658 6.382441 -3.850555      8.981501 0.79 
1 1 1 1   5  13 o 27.65164 2.154888  107.4772       16.51643 143.9936      -45.8  122.3749       27.91968 99.45698       20.48538 29.38834 3.467013 26.53129 2.806072 2.857050       4.460293 0.05 
1 1 1 1   5  14 o 330.9295 3.547208  15306.37       327.9691 133.4452      29.0   15375.58       465.5128 15238.15       462.1424 331.5922 5.024774 330.1079 5.010823 1.484283       7.096245 0.52 
1 1 1 1   5  15 o 146.2820 2.123391  2990.023       86.78242 115.8470      -62.1  2932.532       105.1497 3112.844       153.6892 144.8596 2.598065 149.2176 3.686486 -4.357941      4.510003 0.25 
1 1 1 1   5  16 o 132.8996 1.754119  2467.976       65.13184 66.42290      150.3  2412.151       90.42921 2528.155       93.88885 131.3712 2.463756 134.4921 2.498655 -3.120865      3.509041 0.16 
1 1 1 1   5  17 o 83.74275 1.467388  979.9219       34.33232 52.95427      1.1    945.4051       47.61497 1017.300       49.54923 82.21755 2.074508 85.31347 2.078780 -3.095917      2.936820 0.09 
1 1 1 1   5  18 o 123.8740 1.697266  2144.660       58.74093 191.6777      -124.7 2112.514       82.09636 2178.381       84.08373 122.9118 2.390669 124.8122 2.411260 -1.900383      3.395508 0.52 
1 1 1 1   5  19 o 122.9836 1.983038  2114.580       68.13792 44.68697      -11.3  2087.649       81.89227 2175.171       122.8351 122.1752 2.399104 124.5747 3.532812 -2.399544      4.270417 0.14 
1 1 1 1   5  20 o 58.49832 1.488443  478.6016       24.30712 21.64820      161.0  448.2892       33.76722 511.2007       35.01778 56.57779 2.140041 60.42683 2.077276 -3.849037      2.982424 0.03 
1 1 1 1   5  21 o 69.73780 1.794217  680.4163       34.92956 74.91975      -149.4 666.6832       62.34437 686.6993       42.16960 68.91055 3.247313 70.03574 2.157681 -1.125191      3.898798 0.13 
1 1 1 1   5  22 o 186.2227 2.587451  4854.459       134.6219 76.69064      -62.3  4894.612       235.2322 4834.903       164.1632 186.5998 4.512060 185.7527 3.163223 0.8470612      5.510414 0.33 
1 1 1 1   5  23 o 79.90934 1.793175  893.0770       40.03420 69.77283      70.4   915.9017       67.53790 880.7125       49.70880 80.78350 2.997560 79.29601 2.245995 1.487488       3.745646 0.13 
1 1 1 1   5  24 o 65.59192 1.787844  602.3105       32.73298 48.66963      169.7  633.8431       43.26947 560.1208       50.05015 67.24083 2.306647 63.14437 2.844306 4.096458       3.662062 0.08 
1 1 1 1   5  25 o 80.25312 1.802184  901.4005       40.40842 23.54622      -93.0  888.2207       51.29007 922.9677       65.61101 79.58335 2.309190 81.03565 2.902631 -1.452301      3.709127 0.05 
1 1 1 1   5  26 o 63.23375 1.636858  560.1646       28.89385 26.26501      128.2  507.0682       39.81995 619.2075       41.99057 60.06329 2.377605 66.40031 2.266773 -6.337017      3.285006 0.05 
1 1 1 1   5  27 o 31.44108 2.082641  139.3893       18.19148 20.25324      -70.9  120.8066       25.80068 157.7603       25.65324 29.05886 3.232560 33.34347 2.778968 -4.284603      4.262876 0.02 
1 1 1 1   5  28 o 77.57286 1.612133  844.0070       34.93990 8.843543      57.0   840.5679       49.72245 847.3615       49.10823 77.21893 2.307307 77.54208 2.269204 -0.3231506     3.236194 0.03 
1 1 1 1   5  29 o 59.75815 1.614011  501.9795       26.92257 17.39177      -163.3 517.4747       39.00282 487.8767       37.20901 60.47734 2.312562 58.73284 2.271831 1.744507       3.241784 0.05 
1 1 1 1   5  30 o 24.08825 2.254483  82.96037       14.99642 22.39134      24.0   93.07951       22.42102 74.76872       20.17295 25.23147 3.256409 22.56070 3.297835 2.670769       4.634644 0.03 
1 1 1 1   5  31 o 40.46012 1.722022  231.7262       19.42148 10.94193      -178.1 247.4826       28.00816 217.1332       26.95438 41.55228 2.423078 38.88285 2.494349 2.669426       3.477511 0.02 
1 1 1 1   5  32 o 31.00636 1.876360  137.1699       16.17858 22.81985      48.0   132.8561       22.60119 141.7032       23.16931 30.17462 2.709713 31.18139 2.685686 -1.006765      3.815161 0.04 
1 1 1 1   5  33 o 15.27925 3.156972  35.70845       13.03069 15.82897      -175.7 49.06393       17.63434 19.64463       19.33989 17.74214 3.678337 11.93247 4.399514 5.809677       5.734622 0.01 
1 1 1 1   5  34 o 12.30932 5.072293  16.27463       28.17352 13.34207      -176.2 0.000000       0.000000 16.27463       28.17352 ?        ?        12.30932 5.072293 ?              ?        0.01 
1 1 1 1   5  35 o 12.66709 4.043054  25.72137       16.13963 19.56470      1.1    -27.84372      31.76673 44.35928       18.73830 9.261196 4.417171 16.42718 4.096835 -7.165985      6.024571 0.01 
1 1 1 1   6  0  o 518.1938 4.405355  37535.95       637.7993 98.66905      34.5   38139.60       917.3489 36971.13       887.3669 522.1681 6.288013 514.1189 6.177729 8.049194       8.814955 0.66 
1 1 1 1   6  1  o 689.2280 7.142304  66475.91       1375.346 102.5911      64.0   70048.53       2907.209 65445.79       1561.086 705.5020 14.74916 683.6827 8.172624 21.81927       16.86207 0.77 
1 1 1 1   6  2  o 808.8764 8.363953  91630.77       1890.186 255.6717      169.0  92379.15       2696.801 90908.12       2650.065 811.1262 11.90007 804.6808 11.78751 6.445435       16.74984 0.94 
1 1 1 1   6  3  o 490.8896 5.125586  33698.04       702.9723 89.56365      18.4   34068.45       1005.583 33344.00       983.1042 493.3145 7.295970 488.0535 7.209768 5.261047       10.25729 0.70 
1 1 1 1   6  4  o 222.2329 3.467518  6903.054       215.2970 97.59170      -120.1 6832.978       301.2574 6976.207       307.7999 221.0414 4.878128 223.3433 4.932701 -2.301880      6.937411 0.51 
1 1 1 1   6  5  o 268.4822 2.913105  10074.46       218.5156 114.5956      75.2   9989.548       306.0504 10162.77       312.0938 267.2850 4.098336 269.5895 4.143538 -2.304535      5.827972 0.76 
1 1 1 1   6  6  o 212.3688 3.358509  6304.641       199.2728 72.18835      56.2   6304.641       199.2728 0.000000       0.000000 212.3688 3.358509 ?        ?        ?              ?        0.54 
1 1 1 1   6  7  o 165.5108 2.259172  3827.834       104.4688 77.18774      42.0   3831.977       127.6713 3819.440       181.7341 165.5891 2.759630 165.2829 3.935481 0.3061981      4.806617 0.40 
1 1 1 1   6  8  o 544.4656 5.670417  41466.39       862.5738 66.18256      -128.0 41389.21       1217.029 41544.29       1222.718 543.6005 8.013282 544.6140 8.035753 -1.013428      11.34839 0.66 
1 1 1 1   6  9  o 217.7386 2.437231  6624.166       148.2665 84.83988      31.1   6570.112       208.0062 6679.995       211.3958 216.8289 3.433589 218.6340 3.460731 -1.805054      4.875058 0.27 
1 1 1 1   6  10 o 420.5623 4.423829  24720.91       519.8038 161.2806      166.7  24269.02       720.8226 25210.51       750.2897 416.5980 6.192989 424.5927 6.324782 -7.994720      8.851892 0.61 
1 1 1 1   6  11 o 701.7190 10.30637  68984.19       2020.598 62.21952      14.0   66687.42       2751.708 71671.79       2976.643 689.0304 14.29398 714.1415 14.91872 -25.11108      20.66122 0.45 
1 1 1 1   6  12 o 305.4498 3.803269  13039.12       324.5695 198.8580      -99.9  12688.18       547.2504 13229.56       403.1242 301.1858 6.503405 307.6375 4.690173 -6.451721      8.018229 0.59 
1 1 1 1   6  13 o 200.0546 2.300404  5591.887       128.5771 120.1063      73.4   5718.638       185.2727 5474.125       178.5827 202.2900 3.278131 197.9191 3.229540 4.370819       4.601747 0.31 
1 1 1 1   6  14 o 153.9618 1.908111  3311.899       82.07812 110.3405      113.1  3263.551       114.6666 3362.698       117.5386 152.8217 2.685599 155.1252 2.711986 -2.303528      3.816714 0.23 
1 1 1 1   6  15 o 168.9681 2.038360  3989.395       96.22690 90.97384      -158.7 3865.042       132.4045 4128.606       140.0914 166.2925 2.849832 171.8667 2.917486 -5.574219      4.078390 0.25 
1 1 1 1   6  16 o 240.8403 3.094404  8110.205       208.2174 39.07011      -156.6 7986.713       251.6973 8377.941       370.6063 238.9474 3.770209 244.5546 5.424081 -5.607178      6.605689 0.18 
1 1 1 1   6  17 o 104.2824 1.564162  1519.670       45.57258 67.89043      164.3  1508.688       63.83909 1531.082       65.07748 103.8878 2.199436 104.6552 2.225662 -0.7673416     3.129072 0.15 
1 1 1 1   6  18 o 145.3699 2.160265  2954.645       87.73891 74.25890      165.8  2909.920       105.1036 3057.462       159.3585 144.2369 2.608136 147.6870 3.865411 -3.450027      4.663023 0.27 
1 1 1 1   6  19 o 93.24766 1.534288  1215.272       39.97198 47.93956      24.7   1187.734       55.50142 1244.947       57.61570 92.16277 2.155449 94.35509 2.185570 -2.192314      3.069638 0.12 
1 1 1 1   6  20 o 104.8384 1.601782  1536.357       46.91749 46.68562      -95.3  1496.275       65.03392 1579.859       67.75222 103.4305 2.250508 106.2783 2.281749 -2.847832      3.204866 0.13 
1 1 1 1   6  21 o 48.20908 1.611012  325.2617       21.66845 60.75463      94.8   319.4157       30.40118 331.2982       30.89236 47.72867 2.286468 48.61075 2.280976 -0.8820801     3.229673 0.07 
1 1 1 1   6  22 o 63.92670 2.207830  572.4507       39.37371 87.88476      -147.4 0.000000       0.000000 572.4507       39.37371 ?        ?        63.92670 2.207830 ?              ?        0.14 
1 1 1 1   6  23 o 113.6156 1.711560  1805.298       54.33014 33.64426      -158.3 1815.326       76.61668 1795.155       77.05401 113.8675 2.408312 113.2302 2.435691 0.6373062      3.425282 0.09 
1 1 1 1   6  24 o 81.53575 1.608966  929.8242       36.65268 18.87368      -158.8 951.7249       52.29111 908.6717       51.39006 82.40983 2.273281 80.52132 2.286638 1.888512       3.224364 0.04 
1 1 1 1   6  25 o 83.51765 1.629764  975.9937       38.02890 56.61607      -7.1   937.5612       53.18362 1016.203       54.39894 81.75419 2.330776 85.12261 2.289440 -3.368423      3.267117 0.13 
1 1 1 1   6  26 o 77.91315 1.777597  850.3616       38.69501 3.739334      -174.8 858.0850       49.46030 838.1761       62.12619 78.16616 2.267181 77.12559 2.888241 1.040573       3.671790 0.01 
1 1 1 1   6  27 o 32.02845 1.963569  144.5161       17.48641 32.18143      167.8  200.4559       26.28396 100.0960       23.42180 37.65258 2.512918 26.40747 3.242536 11.24512       4.102291 0.04 
1 1 1 1   6  28 o 14.60846 4.303208  31.28438       18.74780 42.88005      43.5   37.76758       20.35165 -5.053119      48.18174 15.94173 4.417094 14.38134 6.295450 1.560389       7.690476 0.03 
1 1 1 1   6  29 f 36.73516 1.808828  190.3647       18.50770 31.92521      13.2   180.6441       26.89477 199.1085       25.50793 35.56168 2.727740 37.42121 2.453286 -1.859535      3.668675 0.05 
1 1 1 1   6  30 o 27.60150 2.068389  108.4359       15.83454 16.23295      44.9   100.7069       23.15169 115.2293       21.70510 26.24685 3.224849 28.25067 2.786161 -2.003817      4.261731 0.02 
1 1 1 1   6  31 o 10.62767 3.500185  16.08164       12.04169 11.12560      170.4  5.569116       16.63063 27.66690       17.45855 9.467081 3.898669 13.53300 4.189409 -4.065915      5.722828 0.01 
1 1 1 1   6  32 o 37.00039 2.456167  198.1149       25.24698 13.95633      -27.8  198.1149       25.24698 0.000000       0.000000 37.00039 2.456167 ?        ?        ?              ?        0.03 
1 1 1 1   6  33 f 20.86867 2.902065  65.14111       16.46329 17.96885      159.9  69.69432       19.45201 53.64404       30.91001 21.36434 3.370455 17.63453 5.591319 3.729813       6.528615 0.02 
1 1 1 1   6  34 o 11.45277 3.609771  20.27367       12.90072 14.01101      -35.2  32.33754       18.28767 8.323370       18.20139 14.09044 4.273906 9.902288 4.078337 4.188150       5.907547 0.01 
1 1 1 1   6  35 o 14.61235 3.861357  34.71985       15.99874 5.778214      -0.0   7.079332       31.96301 43.95989       18.48040 11.68721 5.121513 16.35649 4.062403 -4.669278      6.537050 0.01 
1 1 1 1   7  0  o 249.2914 2.430391  8683.587       169.2756 157.6708      -124.2 9016.066       277.6494 8486.892       213.5559 253.9708 3.912930 246.4334 3.101710 7.537430       4.993157 0.66 
1 1 1 1   7  1  o 361.6523 3.418992  18279.94       345.4618 60.99756      116.5  19173.59       573.3539 17770.60       432.8566 370.2400 5.542792 356.5248 4.345537 13.71524       7.043169 0.47 
1 1 1 1   7  2  o 220.9344 2.186257  6820.255       134.9508 96.89024      113.6  6874.207       215.0888 6785.229       173.3066 221.7704 3.471391 220.3508 2.815073 1.419556       4.469362 0.49 
1 1 1 1   7  3  o 313.6568 3.349630  13751.06       293.5367 77.14349      -25.0  13654.33       412.0494 13850.72       418.2676 312.4646 4.719953 314.7009 4.757135 -2.236267      6.701365 0.64 
1 1 1 1   7  4  o 236.1615 2.595334  7794.161       171.2431 73.47035      -66.4  7811.774       242.5820 7776.667       241.7688 236.3817 3.673110 235.8502 3.669046 0.5315704      5.191689 0.57 
1 1 1 1   7  5  o 242.0028 2.654420  8184.863       179.4737 151.3089      -67.1  8227.068       254.7822 8143.293       252.8570 242.5726 3.759382 241.3349 3.750110 1.237686       5.310017 0.82 
1 1 1 1   7  6  f 140.4076 2.436664  2754.925       95.58664 135.9742      -163.3 2754.925       95.58664 0.000000       0.000000 140.4076 2.436664 ?        ?        ?              ?        0.57 
1 1 1 1   7  7  o 284.9194 4.345919  11350.12       345.9509 104.8074      82.3   11350.12       345.9509 0.000000       0.000000 284.9194 4.345919 ?        ?        ?              ?        0.64 
1 1 1 1   7  8  o 311.7973 3.339991  13586.01       290.9568 78.90802      -174.9 13529.52       409.5312 13643.60       413.4468 311.0892 4.711847 312.3967 4.736989 -1.307526      6.681359 0.40 
1 1 1 1   7  9  o 398.0159 4.194391  22140.85       466.4232 144.9703      99.0   22129.77       659.2734 22151.95       659.9711 397.8189 5.931566 398.0180 5.934873 -0.1990662     8.390840 0.61 
1 1 1 1   7  10 o 272.1421 2.961860  10348.40       225.2014 135.8347      23.2   10264.46       315.7031 10435.37       321.3375 271.0052 4.169561 273.2509 4.209097 -2.245697      5.924673 0.38 
1 1 1 1   7  11 o 84.21648 2.808957  992.0995       66.00014 66.75249      -172.2 992.0995       66.00014 0.000000       0.000000 84.21648 2.808957 ?        ?        ?              ?        0.07 
1 1 1 1   7  12 o 86.20120 1.649609  1038.115       39.72877 109.9308      -61.7  1246.856       74.01270 953.6238       47.08761 94.42152 2.808713 82.61696 2.039983 11.80457       3.471369 0.12 
1 1 1 1   7  13 o 194.3256 2.248743  5276.246       122.0901 161.4031      -157.2 5431.405       176.9403 5135.237       168.6789 197.1422 3.212449 191.6934 3.149508 5.448837       4.498803 0.40 
1 1 1 1   7  14 o 153.6100 1.909003  3296.863       81.92886 115.5700      -57.7  3228.306       113.9132 3370.328       117.9205 151.9907 2.682541 155.2971 2.717785 -3.306488      3.818688 0.26 
1 1 1 1   7  15 o 267.4648 2.935335  9999.898       219.3487 114.0465      174.2  9740.666       301.8685 10289.89       319.2747 263.8944 4.094274 271.2220 4.213361 -7.327667      5.874988 0.47 
1 1 1 1   7  16 o 277.9861 3.039988  10805.92       236.1053 69.51055      -63.9  10570.64       326.1840 11064.88       342.1980 274.8120 4.248310 281.1489 4.356424 -6.336975      6.084946 0.37 
1 1 1 1   7  17 o 88.06580 2.071707  1084.140       50.97374 92.36833      -57.7  1084.140       50.97374 0.000000       0.000000 88.06580 2.071707 ?        ?        ?              ?        0.20 
1 1 1 1   7  18 o 151.1892 1.905807  3195.467       80.50272 78.29141      126.3  3134.539       111.9083 3260.810       115.8923 149.6888 2.675852 152.6707 2.716990 -2.981903      3.813426 0.30 
1 1 1 1   7  19 o 122.6274 1.700338  2102.018       58.25505 73.71114      161.2  2044.187       80.55518 2165.420       84.34565 120.8909 2.385003 124.4213 2.426370 -3.530411      3.402281 0.23 
1 1 1 1   7  20 o 214.5235 2.468981  6438.751       147.9801 53.30838      127.6  6224.637       202.4576 6684.350       216.8321 210.7736 3.438009 218.3959 3.553598 -7.622253      4.944488 0.30 
1 1 1 1   7  21 o 80.17614 1.762917  898.7947       39.49006 92.79631      159.7  929.4608       67.32813 882.7124       48.75758 81.41222 2.964983 79.40545 2.199883 2.006775       3.691966 0.18 
1 1 1 1   7  22 o 185.6379 2.227478  4822.132       115.5290 57.30136      -173.6 4833.245       163.4803 4811.045       163.2853 185.6968 3.151012 185.2691 3.154518 0.4276428      4.458684 0.26 
1 1 1 1   7  23 o 63.75449 2.194215  569.6025       39.02591 55.29372      -31.0  496.1453       61.14843 620.0861       50.69239 59.31427 3.708462 66.46680 2.735623 -7.152534      4.608289 0.09 
1 1 1 1   7  24 o 79.99399 1.612230  895.0728       36.03256 22.90733      95.2   905.9659       51.14573 884.3383       50.77180 80.39528 2.279327 79.42780 2.290303 0.9674835      3.231225 0.05 
1 1 1 1   7  25 o 96.38981 1.671761  1300.323       45.02110 29.58156      147.9  1255.444       62.27375 1349.463       65.16340 94.62521 2.355523 98.10105 2.377493 -3.475845      3.346784 0.08 
1 1 1 1   7  26 o 30.09590 2.076356  127.6512       17.35201 27.47988      70.0   101.9762       24.78571 152.3305       24.30039 26.66168 3.404985 32.80274 2.674700 -6.141056      4.329890 0.03 
1 1 1 1   7  27 o 41.42316 1.868700  241.2909       21.57118 23.47257      20.9   248.5530       29.37778 232.7949       31.77565 41.93158 2.519268 40.51334 2.824978 1.418247       3.785131 0.04 
1 1 1 1   7  28 o 15.35053 3.188960  34.69932       13.22938 36.43966      -68.5  37.52702       20.54125 32.69510       17.29349 15.88194 4.451440 14.84342 4.055643 1.038525       6.021923 0.02 
1 1 1 1   7  29 o 30.35683 1.974802  130.4854       16.65817 4.865458      -171.0 140.0762       24.24961 121.9153       22.92275 31.24975 2.807346 29.12437 2.853669 2.125381       4.003076 0.01 
1 1 1 1   7  30 o 50.65744 1.647141  362.1362       23.28129 36.21696      -145.3 377.4694       33.99116 348.5869       31.95273 51.44410 2.371316 49.45504 2.318984 1.989059       3.316749 0.09 
1 1 1 1   7  31 o 8.499918 3.387939  6.098959       12.09764 17.96851      60.7   -8.383657      17.72427 18.73073       16.55301 8.027727 3.643141 11.66395 4.099034 -3.636224      5.484027 0.01 
1 1 1 1   7  32 o 23.07182 2.819598  78.63478       17.79802 5.874401      13.7   79.61926       20.24253 75.28117       37.36090 23.02687 3.235569 20.77314 6.062621 2.253729       6.871992 0.01 
1 1 1 1   7  33 o 7.409841 3.207201  -0.2812498E-01 12.21052 25.43068      136.6  15.20689       17.50785 -14.45693      17.03831 10.91930 4.152493 7.171706 3.364233 3.747592       5.344274 0.01 
1 1 1 1   7  34 o 10.88574 3.939371  16.90373       15.39895 15.05074      -20.1  -10.18072      30.54634 26.13207       17.83039 10.20246 4.687673 12.82528 4.260579 -2.622818      6.334572 0.01 
1 1 1 1   8  0  f 102.1160 1.250850  1456.814       35.68698 58.93290      -96.6  1504.848       57.47398 1426.674       45.52661 103.7793 1.982210 101.0513 1.612547 2.727959       2.555282 0.22 
1 1 1 1   8  1  o 381.3738 3.595510  20332.52       383.1089 148.9460      45.4   19970.36       594.4647 20589.79       501.0331 377.7670 5.632370 383.6850 4.673914 -5.917938      7.319089 0.88 
1 1 1 1   8  2  o 240.0828 2.633895  8055.265       176.6730 45.46008      -138.6 7638.880       334.4398 8216.441       208.0760 233.6629 5.122917 242.4550 3.071709 -8.792038      5.973247 0.41 
1 1 1 1   8  3  o 180.1976 1.851891  4537.013       93.23420 40.44876      -107.5 4904.268       157.8655 4340.302       115.5362 187.3163 3.016482 176.2367 2.346448 11.07964       3.821646 0.30 
1 1 1 1   8  4  o 102.0585 1.409528  1455.233       40.19146 23.75884      171.9  1522.114       58.34976 1394.854       55.44038 104.3709 2.001008 99.91275 1.986070 4.458130       2.819310 0.10 
1 1 1 1   8  5  o 225.3394 2.885926  7096.801       181.6909 57.28392      -116.7 7129.837       223.0139 7031.589       313.3286 225.8363 3.534495 224.1943 5.002240 1.641953       6.124954 0.43 
1 1 1 1   8  6  o 67.46600 1.208177  635.8884       22.77333 54.33224      22.3   653.3482       32.17286 618.3556       32.23995 68.38370 1.683939 66.50427 1.736624 1.879425       2.418990 0.11 
1 1 1 1   8  7  o 445.1052 5.386463  27705.83       669.8494 132.9363      -62.2  28098.59       832.4400 26984.34       1128.250 448.1235 6.648817 438.8211 9.202528 9.302368       11.35312 0.74 
1 1 1 1   8  8  o 153.3534 1.852597  3285.577       79.37529 35.79171      -101.9 3392.629       114.8439 3187.667       109.8311 155.8236 2.637933 151.0437 2.602626 4.779861       3.705719 0.08 
1 1 1 1   8  9  o 273.8553 2.976254  10479.16       227.7204 186.1057      -84.5  10470.75       321.4490 10487.64       322.6449 273.7129 4.203451 273.9332 4.215695 -0.2203064     5.953242 0.51 
1 1 1 1   8  10 o 225.4481 2.910619  7101.927       183.3339 66.80097      -58.7  7386.797       330.1502 6974.920       220.4467 229.8677 5.140706 223.4106 3.531741 6.457108       6.236991 0.18 
1 1 1 1   8  11 o 265.3242 2.898458  9836.628       214.8596 69.38736      -85.3  9805.300       302.6861 9868.445       305.0422 264.8676 4.090278 265.7185 4.108917 -0.8508606     5.797721 0.22 
1 1 1 1   8  12 o 271.6117 3.427090  10309.96       260.0667 153.0868      168.9  10340.33       318.7365 10249.47       449.8254 271.9835 4.194483 270.7014 5.947613 1.282135       7.277897 0.47 
1 1 1 1   8  13 o 331.1970 3.546223  15331.74       328.1431 30.91591      121.0  15337.15       463.9549 15326.32       464.1740 331.1648 5.014421 331.0476 5.018565 0.1172485      7.094393 0.15 
1 1 1 1   8  14 o 326.4201 4.042663  14899.41       368.6848 18.22734      -144.4 14649.46       626.3331 15031.94       456.0700 323.3568 6.932861 327.7838 4.980044 -4.426971      8.536123 0.10 
1 1 1 1   8  15 o 63.46407 1.424603  562.7483       25.25995 37.02283      24.7   520.8441       34.47900 611.2971       37.11209 61.01635 2.025349 66.10856 2.011651 -5.092205      2.854606 0.05 
1 1 1 1   8  16 o 430.9870 4.551177  26016.36       548.0228 28.17618      123.0  25951.33       772.7784 26082.14       777.2839 429.8871 6.434129 430.9617 6.455504 -1.074646      9.114360 0.25 
1 1 1 1   8  17 o 202.3823 2.338175  5727.188       132.2088 109.7399      25.8   5634.711       183.8545 5826.213       190.2525 200.6489 3.279644 204.0232 3.337645 -3.374298      4.679310 0.50 
1 1 1 1   8  18 o 62.80747 1.610811  551.7252       28.24283 19.26317      143.9  545.2534       35.33347 563.1765       47.00069 62.41576 2.028890 63.39174 2.659663 -0.9759712     3.345176 0.03 
1 1 1 1   8  19 o 53.86351 1.485317  405.8147       22.33109 41.60372      163.3  414.0241       31.65112 397.6777       31.51121 54.37242 2.087407 53.28443 2.120911 1.087990       2.975824 0.06 
1 1 1 1   8  20 o 68.67996 1.510645  659.3344       28.98701 88.89514      -7.6   633.1385       40.84766 685.9085       41.14156 67.24464 2.177065 69.99867 2.106077 -2.754036      3.029055 0.16 
1 1 1 1   8  21 o 44.73212 1.655937  280.1408       20.65970 33.02032      47.8   267.0605       29.33632 293.0108       29.09957 43.61803 2.416739 45.70520 2.286077 -2.087162      3.326676 0.04 
1 1 1 1   8  22 o 28.82370 2.097702  116.8554       16.77727 79.78480      157.8  111.0894       24.34166 122.0733       23.15600 27.97224 3.170519 29.38063 2.856959 -1.408386      4.267834 0.06 
1 1 1 1   8  23 o 83.78737 1.578290  981.7804       36.94674 73.05808      -10.2  985.1891       52.47729 978.4299       52.02678 83.85618 2.241895 83.56908 2.230277 0.2871017      3.162314 0.15 
1 1 1 1   8  24 o 82.44621 2.529816  953.7559       58.20446 74.79488      124.4  940.5371       79.31316 969.1829       85.68238 81.71149 3.482156 82.90275 3.708622 -1.191254      5.087169 0.17 
1 1 1 1   8  25 o 60.80148 1.636133  517.8142       27.76826 92.66669      -106.5 557.2021       40.31230 482.2511       38.30506 62.99332 2.294343 58.59075 2.344738 4.402573       3.280519 0.16 
1 1 1 1   8  26 o 17.14910 3.205828  42.83827       14.79545 26.50633      -9.9   71.88494       22.22727 19.72883       19.82589 22.23726 3.708120 12.60522 4.480839 9.632048       5.816191 0.02 
1 1 1 1   8  27 o 12.91265 3.559801  24.44631       13.25557 21.81361      92.8   11.79544       20.78989 33.11220       17.20674 11.45262 4.479448 14.96848 4.026886 -3.515864      6.023393 0.01 
1 1 1 1   8  28 o 24.08871 2.360484  82.67355       15.68268 28.17143      -64.2  79.12263       22.80214 85.86102       21.60366 23.25522 3.627862 24.34558 3.257813 -1.090359      4.875934 0.03 
1 1 1 1   8  29 o 25.40469 2.148244  91.87472       15.10505 30.75253      -138.4 77.41869       21.85129 105.1042       20.90372 22.93269 3.522950 27.01480 2.810605 -4.082104      4.506737 0.04 
1 1 1 1   8  30 o 21.46925 2.432373  66.54539       14.33333 18.05965      -93.6  54.31469       20.34073 78.60836       20.20077 18.87067 3.983340 23.09773 3.217531 -4.227053      5.120498 0.02 
1 1 1 1   8  31 o 6.082487 2.813357  -8.507881      11.26672 36.93744      62.4   -19.27784      15.01847 5.355323       17.03925 6.294810 3.011837 9.487517 3.930429 -3.192708      4.951710 0.01 
1 1 1 1   8  32 o 17.89613 4.110818  50.82735       20.12083 19.27003      -78.7  50.82735       20.12083 0.000000       0.000000 17.89613 4.110818 ?        ?        ?              ?        0.02 
1 1 1 1   8  33 o 16.95986 2.877138  43.49284       13.14635 1.854308      90.1   39.64844       18.64594 47.29288       18.53804 15.61752 4.187707 17.18826 3.944108 -1.570747      5.752641 0.00 
1 1 1 1   8  34 o 16.65560 4.128117  45.61284       19.11230 5.951880      -117.9 0.000000       0.000000 45.61284       19.11230 ?        ?        16.65560 4.128117 ?              ?        0.01 
1 1 1 1   9  0  o 124.7990 1.416582  2176.000       49.39278 45.51456      57.0   2326.896       81.83575 2089.531       61.94870 129.0406 2.269896 122.2893 1.813147 6.751350       2.905155 0.25 
1 1 1 1   9  1  o 197.4725 2.575029  5449.784       142.0691 43.53247      178.6  0.000000       0.000000 5449.784       142.0691 ?        ?        197.4725 2.575029 ?              ?        0.36 
1 1 1 1   9  2  o 331.0405 4.067447  15324.80       376.1958 54.51636      9.5    14578.80       618.2404 15763.42       474.0620 322.5737 6.859897 335.6496 5.055198 -13.07590      8.521339 0.61 
1 1 1 1   9  3  o 236.5193 3.677394  7821.151       243.0063 29.57971      106.7  7931.067       346.9202 7715.269       340.4955 238.0766 5.215574 234.8172 5.190038 3.259369       7.357901 0.27 
1 1 1 1   9  4  o 143.4769 1.746427  2876.187       70.00725 83.29883      154.7  2933.702       100.4612 2821.888       97.61073 144.8920 2.481664 142.1044 2.458550 2.787567       3.493297 0.38 
1 1 1 1   9  5  o 239.4486 2.632836  8012.072       176.1355 47.75343      -87.8  8279.159       256.7008 7774.456       242.1243 243.3658 3.775347 235.8354 3.674673 7.530411       5.268440 0.31 
1 1 1 1   9  6  o 410.0772 4.314213  23507.88       494.2857 88.89559      50.2   24006.08       713.9847 23049.35       684.9690 414.2497 6.169016 405.9230 6.039715 8.326691       8.633361 0.58 
1 1 1 1   9  7  o 413.1183 4.354432  23855.11       502.5934 172.6123      -3.1   23148.34       688.3356 24662.19       735.5611 406.8423 6.055686 419.9179 6.269654 -13.07565      8.716644 0.72 
1 1 1 1   9  8  o 347.9251 5.229512  16922.99       508.3441 115.4350      -107.4 16587.83       705.5104 17284.88       733.0971 344.3382 7.333435 351.4892 7.465153 -7.151001      10.46460 0.44 
1 1 1 1   9  9  o 255.1403 2.795458  9095.639       199.2704 180.8036      -167.9 8995.961       278.2333 9200.613       285.5302 253.7117 3.925164 256.5798 3.983078 -2.868027      5.592121 0.49 
1 1 1 1   9  10 o 382.4224 4.054366  20440.04       433.1886 69.65032      -71.1  21387.99       640.3052 19639.97       588.2430 391.0847 5.860106 374.7782 5.617868 16.30643       8.117961 0.31 
1 1 1 1   9  11 o 321.0419 3.442248  14403.80       308.7555 96.75789      133.0  14364.39       434.9809 14443.81       438.3308 320.5393 4.857111 321.4230 4.881061 -0.8836670     6.885948 0.37 
1 1 1 1   9  12 o 330.5887 3.549395  15274.75       327.8333 63.75344      52.6   15555.03       471.7114 15012.89       455.9433 333.5216 5.062226 327.6633 4.980491 5.858276       7.101509 0.29 
1 1 1 1   9  13 o 179.4068 2.114955  4497.374       106.0110 68.16753      -14.4  4572.106       151.4283 4425.543       148.4600 180.8701 2.996605 177.9478 2.986111 2.922287       4.230426 0.18 
1 1 1 1   9  14 o 404.6589 4.944086  22916.49       558.9667 136.6860      -53.3  22505.08       670.6646 23852.40       1011.536 400.8401 5.988573 412.0329 8.786965 -11.19272      10.63361 0.70 
1 1 1 1   9  15 o 97.94842 1.749317  1340.649       47.87148 21.76504      -123.8 1363.731       82.05244 1328.738       58.94292 98.71313 2.978536 97.50404 2.163706 1.209084       3.681481 0.04 
1 1 1 1   9  16 o 193.4781 2.256312  5233.269       121.9668 73.57104      119.5  5171.327       170.0169 5298.946       175.0683 192.2593 3.165148 194.6121 3.219786 -2.352798      4.514995 0.34 
1 1 1 1   9  17 o 230.3698 2.594792  7423.373       167.0087 54.40772      128.8  7198.648       228.9266 7679.049       244.1827 226.7166 3.614117 234.1395 3.732753 -7.422958      5.195699 0.32 
1 1 1 1   9  18 o 60.59095 1.660516  513.5529       28.08355 18.05398      82.4   491.1800       46.86831 526.0854       35.07820 59.17613 2.843114 61.30484 2.050895 -2.128708      3.505634 0.03 
1 1 1 1   9  19 o 116.0496 1.663857  1882.651       53.94739 23.27751      108.0  1834.585       74.58083 1935.399       78.12907 114.5203 2.330954 117.6216 2.377468 -3.101250      3.329520 0.08 
1 1 1 1   9  20 o 74.42233 1.672701  774.3372       34.78022 52.89066      24.6   742.5518       43.15957 833.2108       58.73872 72.83049 2.123327 77.10104 2.731114 -4.270554      3.459408 0.10 
1 1 1 1   9  21 o 96.89592 1.590636  1312.654       43.06129 57.42316      48.7   1308.766       60.36858 1316.682       61.44130 96.71348 2.234154 97.00321 2.267062 -0.2897339     3.182926 0.14 
1 1 1 1   9  22 f 38.01418 1.791835  202.5680       18.97712 53.92070      -169.2 201.2126       26.94952 203.9011       26.72726 37.81781 2.565801 38.07480 2.526795 -0.2569885     3.601115 0.05 
1 1 1 1   9  23 o 84.52631 1.908770  999.7716       45.07713 115.8367      4.0    970.2634       52.24868 1085.676       89.14787 83.21202 2.249453 87.81281 3.641545 -4.600792      4.280291 0.24 
1 1 1 1   9  24 o 41.97905 1.809056  247.1105       21.16776 31.35576      -121.2 248.1835       30.81848 246.1523       29.12473 41.98089 2.640918 41.82504 2.503845 0.1558495      3.639188 0.04 
1 1 1 1   9  25 o 73.65292 1.911776  760.5996       39.30705 37.71391      150.1  728.7491       71.95293 774.1481       46.92834 71.75723 3.600491 74.25178 2.264777 -2.494545      4.253558 0.09 
1 1 1 1   9  26 o 57.15549 1.638809  458.1594       26.14258 23.77173      -5.9   455.5102       37.83862 460.5789       36.16081 56.86405 2.387007 57.20341 2.267077 -0.3393631     3.292027 0.05 
1 1 1 1   9  27 o 30.13765 1.984934  128.1986       16.62041 62.89092      -119.6 135.1781       24.90928 122.5977       22.31392 30.76917 2.933016 29.32796 2.755504 1.441216       4.024349 0.08 
1 1 1 1   9  28 o 43.65400 1.686106  268.1787       20.52591 23.48737      156.6  291.0293       30.37602 248.9775       27.84491 45.30923 2.408219 41.90375 2.388274 3.405483       3.391662 0.05 
1 1 1 1   9  29 o 56.94173 1.757843  457.3947       27.93193 26.16949      123.1  432.9257       36.30284 492.8987       43.72908 55.18041 2.360202 58.74261 2.671433 -3.562206      3.564703 0.08 
1 1 1 1   9  30 o 26.85994 2.639611  104.3988       19.55309 22.63747      -26.2  113.8156       21.93386 67.94784       43.15351 27.97950 2.845390 20.27622 6.623193 7.703279       7.208531 0.03 
1 1 1 1   9  32 o 22.68862 2.440170  75.31814       15.22531 30.47600      -103.1 70.58325       23.52622 78.73028       19.97151 21.11224 4.136485 22.83773 3.219220 -1.725492      5.241554 0.04 
1 1 1 1   9  33 o 20.31520 3.465837  64.03178       18.96637 32.27786      53.3   0.000000       0.000000 64.03178       18.96637 ?        ?        20.31520 3.465837 ?              ?        0.04 
1 1 1 1   9  34 o 7.495912 3.356572  -3.539738      14.47778 14.09165      150.5  -21.42706      29.22263 2.278929       16.66704 9.170570 4.333804 8.728554 3.762368 0.4420166      5.739100 0.01 
1 1 1 1   10 0  o 345.2387 3.672215  16663.39       354.2080 127.8279      -98.8  17387.65       523.2089 16050.59       481.2669 352.5095 5.312434 338.7083 5.085684 13.80118       7.354328 0.83 
1 1 1 1   10 1  o 207.5259 2.080660  6017.731       120.6380 21.88995      135.0  5668.073       180.2036 6301.705       162.3981 201.3725 3.202967 212.3468 2.737312 -10.97432      4.213298 0.16 
1 1 1 1   10 2  o 105.0423 2.058930  1541.731       60.42498 40.88256      173.0  1586.404       86.68727 1499.512       84.27158 106.5012 2.916078 103.5411 2.916018 2.960014       4.123914 0.14 
1 1 1 1   10 3  o 123.2174 1.407926  2121.128       48.46884 54.90661      26.5   2192.803       78.79739 2077.504       61.47408 125.2725 2.251362 121.9399 1.804410 3.332535       2.885225 0.20 
1 1 1 1   10 5  o 498.7885 6.010880  34799.34       837.6553 167.0258      -79.9  35291.63       1471.400 34563.29       1018.877 501.6454 10.49840 496.9378 7.338526 4.707550       12.80900 0.81 
1 1 1 1   10 7  o 637.9315 7.662087  56942.70       1365.626 276.0501      103.7  56737.78       2351.966 57046.92       1677.331 635.7530 13.24134 638.2510 9.406251 -2.497986      16.24225 0.88 
1 1 1 1   10 8  o 510.7808 5.329164  36475.07       760.5092 288.0397      -172.7 36208.60       1066.798 36750.45       1084.464 508.7122 7.505837 512.4971 7.573785 -3.784882      10.66301 0.84 
1 1 1 1   10 9  o 433.1589 4.549653  26226.78       550.6002 122.2725      142.5  25918.74       768.5024 26551.67       789.2444 430.4778 6.389747 435.6944 6.483638 -5.216553      9.103100 0.55 
1 1 1 1   10 10 o 299.1235 3.713820  12504.87       310.3717 107.4698      90.8   12299.39       374.0057 12959.36       556.2472 296.6237 4.512961 304.3656 6.541260 -7.741913      7.947006 0.39 
1 1 1 1   10 11 o 463.0381 6.868076  30004.88       888.5107 25.12969      -120.5 30004.88       888.5107 0.000000       0.000000 463.0381 6.868076 ?        ?        ?              ?        0.17 
1 1 1 1   10 12 o 189.0809 2.198062  4995.450       116.1177 121.1516      -53.7  4946.682       162.0477 5046.918       166.4722 188.1352 3.082919 190.0303 3.135509 -1.895096      4.397250 0.32 
1 1 1 1   10 13 o 100.2369 1.757078  1403.858       49.20728 148.2906      -23.0  1332.959       57.17256 1606.456       96.64668 97.66885 2.095177 107.1519 3.232013 -9.483040      3.851710 0.25 
1 1 1 1   10 15 o 56.62504 1.395703  448.0287       22.08068 16.31320      -171.7 456.4618       30.88147 439.2076       31.58396 57.11605 1.938021 56.02079 2.021245 1.095264       2.800242 0.02 
1 1 1 1   10 16 o 222.8746 3.571782  6954.587       222.4110 102.7299      6.9    0.000000       0.000000 6954.587       222.4110 ?        ?        222.8746 3.571782 ?              ?        0.52 
1 1 1 1   10 17 o 98.24905 1.780656  1349.360       48.87865 26.90655      -85.5  1215.919       79.23297 1431.342       62.10415 93.15501 3.048416 101.1720 2.197098 -8.017021      3.757669 0.07 
1 1 1 1   10 18 o 133.7484 1.769433  2500.815       66.12013 72.15639      -116.4 2403.882       90.31365 2612.786       97.06717 131.0848 2.465984 136.6558 2.542340 -5.570953      3.541831 0.26 
1 1 1 1   10 19 o 207.7167 2.771580  6039.722       160.8458 69.32415      2.2    5706.243       262.9986 6238.987       203.2987 201.5202 4.671154 210.9966 3.448644 -9.476471      5.806274 0.38 
1 1 1 1   10 20 o 38.07534 1.715883  203.1108       18.20644 49.60602      -174.7 208.2537       25.52201 197.7817       25.97968 38.50415 2.384142 37.50977 2.493162 0.9943733      3.449636 0.05 
1 1 1 1   10 21 o 117.9856 1.914049  1947.128       63.09472 65.54128      -13.6  1883.158       76.64718 2081.595       111.1263 115.9923 2.365137 121.7992 3.268543 -5.806923      4.034507 0.20 
1 1 1 1   10 22 o 85.90956 1.883766  1032.558       45.21467 37.70551      -165.3 1026.176       52.85837 1049.964       87.29037 85.59095 2.212276 86.38132 3.624950 -0.7903671     4.246696 0.08 
1 1 1 1   10 23 f 34.65078 1.954716  168.5825       18.84703 10.56820      130.7  156.6069       26.95802 180.0323       26.35950 33.28355 2.928837 35.73791 2.659013 -2.454353      3.955810 0.01 
1 1 1 1   10 24 o 15.69880 3.622008  36.10426       15.56328 20.78082      68.4   82.86388       23.72478 0.7825205      20.61996 23.98316 3.656120 10.02241 4.248473 13.96075       5.605063 0.01 
1 1 1 1   10 25 o 93.07465 1.635550  1213.186       42.53105 40.38267      166.7  1188.813       59.74564 1238.227       60.55858 91.98880 2.326532 93.91434 2.307985 -1.925545      3.277125 0.13 
1 1 1 1   10 26 o 41.72253 2.137992  245.2462       24.83917 22.71214      -162.7 292.9510       58.16813 234.6073       27.46966 44.93089 4.703319 40.75568 2.423369 4.175209       5.290929 0.04 
1 1 1 1   10 27 o 37.95964 1.770612  202.8040       18.72656 22.20768      -111.5 201.9061       27.87228 203.5429       25.28332 37.69876 2.663418 37.91135 2.399317 -0.2125816     3.584762 0.04 
1 1 1 1   10 28 o 22.23462 2.305158  70.63587       14.11242 22.48723      19.2   51.09407       20.96627 86.82377       19.08244 18.41290 4.172433 24.54814 2.834290 -6.135246      5.044046 0.02 
1 1 1 1   10 29 o 51.67316 2.389478  380.5732       34.40341 5.274675      104.7  380.5732       34.40341 0.000000       0.000000 51.67316 2.389478 ?        ?        ?              ?        0.01 
1 1 1 1   10 30 o 9.170008 3.485445  9.263740       12.33082 24.43111      -136.0 9.907445       16.16677 8.368393       19.06668 10.04124 3.943372 10.35878 4.209271 -0.3175354     5.767854 0.01 
1 1 1 1   10 31 o 11.01225 3.535434  17.93110       12.32781 11.26606      56.2   16.53546       16.89739 19.51933       18.02555 11.19917 4.115206 11.86449 4.266243 -0.6653175     5.927542 0.01 
1 1 1 1   10 32 o 21.93539 2.523261  70.80613       15.18253 20.81964      -177.2 64.22388       24.22580 75.06357       19.48344 19.86829 4.472408 22.25207 3.228024 -2.383785      5.515666 0.03 
1 1 1 1   10 33 o 24.44418 2.593278  88.61473       17.44081 19.81015      -13.8  35.55899       33.19800 108.8404       20.49733 14.85569 5.701146 27.01793 2.753862 -12.16224      6.331416 0.03 
1 1 1 1   10 34 o 7.675215 3.522362  -8.198299      17.17784 16.27218      114.9  7.625512       29.29461 -16.49043      21.20632 11.35010 4.939718 7.916518 3.726030 3.433581       6.187416 0.01 
1 1 1 1   11 0  o 598.5341 5.560194  50113.50       929.8002 130.8388      -19.5  49421.89       1447.520 50599.30       1213.174 593.7944 8.725245 601.1448 7.223258 -7.350464      11.32720 0.87 
1 1 1 1   11 1  o 83.69001 1.832263  978.5675       42.84224 85.29271      102.2  1255.832       67.44434 791.0060       55.47155 94.76711 2.549598 75.19102 2.644663 19.57610       3.673512 0.18 
1 1 1 1   11 2  o 122.2170 1.820230  2086.902       62.15398 47.49316      -137.9 2207.636       112.6226 2034.026       74.53191 125.6441 3.210913 120.6550 2.210987 4.989098       3.898516 0.12 
1 1 1 1   11 3  o 266.1089 3.338949  9896.363       248.2447 89.08570      62.7   11341.83       492.1801 9403.176       287.4923 284.7406 6.186769 259.3718 3.967278 25.36877       7.349517 0.41 
1 1 1 1   11 4  o 500.2189 4.670567  34979.20       652.7404 193.2448      -159.8 34855.39       1027.754 35062.91       845.0599 499.0684 7.370865 500.6972 6.040898 -1.628876      9.530063 0.82 
1 1 1 1   11 5  o 123.7843 2.247516  2140.805       77.72830 63.16759      -94.0  0.000000       0.000000 2140.805       77.72830 ?        ?        123.7843 2.247516 ?              ?        0.11 
1 1 1 1   11 6  o 285.0719 4.357872  11358.56       347.0881 75.94093      3.7    0.000000       0.000000 11358.56       347.0881 ?        ?        285.0719 4.357872 ?              ?        0.26 
1 1 1 1   11 7  o 204.4515 3.270694  5841.107       186.8276 134.5568      134.3  0.000000       0.000000 5841.107       186.8276 ?        ?        204.4515 3.270694 ?              ?        0.31 
1 1 1 1   11 8  o 363.8387 3.856305  18501.03       392.0046 218.3980      50.4   18787.22       562.8699 18231.48       546.2595 366.5563 5.496124 361.0989 5.414545 5.457336       7.715224 0.70 
1 1 1 1   11 9  o 472.7130 4.952693  31241.30       654.1085 217.8877      -49.9  31770.28       941.0386 30746.80       909.8479 476.4974 7.068644 468.7726 6.946975 7.724823       9.910913 0.79 
1 1 1 1   11 10 o 277.0695 3.012555  10727.68       233.2032 115.1923      155.1  10440.33       320.2399 11052.11       340.2689 273.2899 4.194121 281.1769 4.331435 -7.886963      6.029261 0.42 
1 1 1 1   11 11 o 129.3161 1.919428  2336.458       69.34821 57.75444      -20.4  2394.258       86.78779 2234.372       115.3385 130.9002 2.373053 126.3975 3.268810 4.502701       4.039369 0.11 
1 1 1 1   11 12 o 139.9920 2.086750  2738.417       81.61776 82.16332      -56.8  3069.427       106.3000 2263.018       127.3918 148.2018 2.567256 127.1790 3.588804 21.02275       4.412518 0.19 
1 1 1 1   11 13 o 234.2875 2.614340  7672.248       171.1284 75.81200      179.6  7490.150       235.6635 7875.380       248.9030 231.4293 3.644711 237.2982 3.754265 -5.868896      5.232439 0.32 
1 1 1 1   11 14 o 159.4917 1.949365  3555.031       86.86442 69.58464      166.9  3430.111       118.4991 3700.119       127.7067 156.6331 2.707825 162.6760 2.809825 -6.042892      3.902235 0.24 
1 1 1 1   11 15 o 105.1085 1.541792  1543.894       45.27667 43.11678      18.8   1475.650       61.60628 1624.049       66.76631 102.7414 2.146194 107.7811 2.217195 -5.039764      3.085790 0.12 
1 1 1 1   11 16 o 64.36504 1.626866  579.4133       29.23240 16.41150      40.8   540.4507       48.93997 601.0251       36.44895 62.08564 2.828813 65.53640 1.992951 -3.450756      3.460352 0.03 
1 1 1 1   11 17 o 112.0888 1.852250  1756.476       58.00597 63.90236      -116.2 1690.866       96.30382 1793.831       72.66616 109.8511 3.141046 113.2509 2.296570 -3.399780      3.891068 0.20 
1 1 1 1   11 18 o 201.5886 2.339123  5684.891       131.7437 15.80600      135.6  5470.625       179.3431 5936.040       194.1658 197.6245 3.248129 205.8370 3.376280 -8.212540      4.685040 0.09 
1 1 1 1   11 19 o 113.7332 1.643897  1808.387       52.23634 32.71419      -116.8 1715.070       70.73527 1920.319       77.46989 110.7198 2.286650 117.1516 2.366868 -6.431709      3.291023 0.10 
1 1 1 1   11 20 o 120.3259 1.698266  2024.459       57.09205 50.66977      21.1   1938.597       77.73032 2125.041       84.12952 117.6946 2.363868 123.2166 2.443816 -5.521996      3.400015 0.16 
1 1 1 1   11 21 o 106.6468 1.927176  1591.086       57.42220 57.13450      41.1   1542.786       66.90336 1726.196       111.8965 104.9857 2.280904 110.8258 3.618658 -5.840118      4.277524 0.16 
1 1 1 1   11 22 o 74.20497 1.698813  770.2447       35.22000 63.69259      132.8  768.0283       44.83026 773.8185       56.92613 74.03529 2.169654 74.24620 2.749015 -0.2109070     3.502068 0.12 
1 1 1 1   11 23 o 117.8865 1.731291  1944.689       57.02232 52.63654      -111.3 1900.511       78.86841 1993.076       82.54031 116.4445 2.424228 119.2376 2.477662 -2.793137      3.466366 0.18 
1 1 1 1   11 24 f 31.20639 2.066278  137.0709       17.91391 47.63857      4.5    139.7154       26.05282 134.6993       24.67176 31.37709 3.008701 30.82109 2.899158 0.5559978      4.178205 0.05 
1 1 1 1   11 25 o 34.96312 1.870815  171.8971       18.20823 24.81567      148.1  199.1732       27.10630 149.4695       24.57940 37.53421 2.600917 32.46707 2.735086 5.067142       3.774317 0.03 
1 1 1 1   11 26 o 29.65097 1.981487  124.0558       16.32079 38.33130      -73.7  99.18633       24.13358 145.0151       22.15528 26.22726 3.371388 31.98016 2.499464 -5.752901      4.196854 0.05 
1 1 1 1   11 27 o 35.55825 2.187848  178.8933       21.63019 34.38416      126.3  250.1733       51.30847 163.4872       23.85344 41.30558 4.519696 33.91153 2.536001 7.394047       5.182562 0.05 
1 1 1 1   11 28 o 51.22657 1.609290  369.4113       23.00389 10.11635      -104.5 331.9315       32.48965 407.0892       32.57534 48.32241 2.414144 53.60933 2.179436 -5.286919      3.252389 0.03 
1 1 1 1   11 29 o 5.332315 2.543159  -13.43410      10.52761 38.63712      40.3   -20.72061      15.09768 -6.538256      14.68736 6.240389 2.994795 7.422814 3.347493 -1.182425      4.491604 0.01 
1 1 1 1   11 30 o 29.66032 1.896407  125.3890       15.63282 31.60414      -172.2 110.0168       21.73400 141.8672       22.50230 27.41699 2.880286 31.29311 2.597130 -3.876114      3.878289 0.05 
1 1 1 1   11 31 o 7.239394 3.196847  -2.463616      12.67607 12.02018      163.9  -17.26960      16.03447 22.21004       20.69916 6.704935 3.180857 12.53355 4.562725 -5.828611      5.562041 0.00 
1 1 1 1   11 32 o 25.98573 5.221004  114.5832       36.58843 9.906963      56.9   114.5832       36.58843 0.000000       0.000000 25.98573 5.221004 ?        ?        ?              ?        0.02 
1 1 1 1   11 33 o 8.507363 3.572517  4.163039       14.36051 28.79147      -52.6  -11.12794      29.65995 8.845180       16.41251 9.955991 4.590622 9.619468 3.906625 0.3365231      6.027896 0.01 
1 1 1 1   11 34 o 14.80861 4.406623  37.13582       19.57893 10.15664      52.4   21.59893       31.84491 46.57807       24.82537 12.94542 5.369003 16.22470 4.991007 -3.279279      7.330507 0.01 
1 1 1 1   12 0  o 343.8453 3.656798  16523.47       351.2974 194.2766      104.7  17672.58       531.1354 15629.87       468.3803 355.5102 5.347397 334.3526 5.013987 21.15759       7.330398 0.74 
1 1 1 1   12 1  o 575.0309 5.978306  46245.62       960.4619 202.8871      21.3   45810.91       1344.929 46698.06       1372.075 571.9941 8.415827 577.4921 8.503954 -5.497925      11.96425 0.86 
1 1 1 1   12 2  o 154.0240 2.583426  3314.730       111.1719 27.66936      104.7  0.000000       0.000000 3314.730       111.1719 ?        ?        154.0240 2.583426 ?              ?        0.07 
1 1 1 1   12 3  o 287.4835 3.568794  11549.76       286.6456 81.11168      -4.7   11800.16       508.9237 11433.41       346.9050 290.4672 6.271116 286.0056 4.341354 4.461548       7.627205 0.31 
1 1 1 1   12 4  o 138.5499 1.988754  2681.901       76.98355 31.12715      125.5  2725.170       135.6693 2661.354       93.49268 139.6465 3.477288 138.0142 2.424616 1.632324       4.239138 0.06 
1 1 1 1   12 5  o 505.1465 4.718317  35669.36       665.9096 232.4674      -134.6 34115.97       1004.094 36889.02       889.7217 493.8054 7.277927 513.5901 6.200500 -19.78476      9.561089 0.80 
1 1 1 1   12 6  o 197.7149 2.005664  5461.501       110.7920 69.23027      66.9   5858.429       186.7200 5245.815       137.6404 204.7534 3.263991 193.7645 2.542500 10.98891       4.137384 0.18 
1 1 1 1   12 7  o 183.1724 2.437485  4687.944       124.7420 219.7881      -163.7 4894.612       221.7280 4592.242       150.8849 187.1307 4.240965 181.2846 2.979024 5.846085       5.182699 0.46 
1 1 1 1   12 8  o 40.67296 1.625912  231.4860       18.43901 170.7974      53.6   231.4860       18.43901 0.000000       0.000000 40.67296 1.625912 ?        ?        ?              ?        0.09 
1 1 1 1   12 9  o 371.8292 3.941905  19325.22       409.5062 95.26582      141.0  19297.43       577.7100 19353.28       580.5588 371.4527 5.566670 371.9884 5.586066 -0.5356445     7.886188 0.47 
1 1 1 1   12 10 o 284.4345 3.080061  11306.53       244.7668 163.9881      -41.1  11252.02       343.8286 11362.53       348.5241 283.6890 4.337991 285.0767 4.375829 -1.387634      6.161660 0.59 
1 1 1 1   12 11 o 151.0913 2.156435  3189.880       91.03043 140.7493      48.1   3120.085       108.0011 3361.107       169.1627 149.4205 2.587063 154.9974 3.909454 -5.576935      4.687934 0.33 
1 1 1 1   12 12 o 155.0309 2.164289  3358.725       93.74419 166.6286      158.9  3292.592       113.2798 3502.427       166.9833 153.4834 2.641679 158.2541 3.776654 -4.770676      4.608859 0.44 
1 1 1 1   12 13 o 217.3365 2.456008  6602.651       149.1328 76.69407      -8.3   6592.729       209.4623 6612.853       212.3793 217.1067 3.453201 217.4344 3.496014 -0.3277435     4.913930 0.34 
1 1 1 1   12 14 o 219.2278 2.482078  6719.748       152.0274 126.2151      116.0  6631.268       211.4408 6814.446       218.7436 217.6879 3.476511 220.6662 3.548041 -2.978271      4.967366 0.54 
1 1 1 1   12 15 o 121.7335 1.935441  2071.610       65.82650 127.7168      -137.2 1991.838       110.3684 2115.654       82.00954 119.2393 3.316169 122.9981 2.386465 -3.758804      4.085608 0.41 
1 1 1 1   12 16 o 111.8574 1.597665  1748.860       49.92997 69.71676      -85.8  1727.310       69.22775 1772.224       72.08199 111.1364 2.229528 112.5686 2.291917 -1.432137      3.197449 0.22 
1 1 1 1   12 17 o 216.4460 2.467414  6554.425       149.2116 21.59675      21.1   6260.688       201.4940 6911.093       222.0319 211.3954 3.411582 222.0727 3.578569 -10.67732      4.944193 0.13 
1 1 1 1   12 18 o 132.1706 1.758885  2442.430       64.95056 61.74569      97.2   2376.184       89.38881 2516.523       94.53501 130.3130 2.455188 134.0997 2.523214 -3.786713      3.520591 0.24 
1 1 1 1   12 19 o 110.2364 1.868481  1699.420       57.54723 50.58556      -147.1 1542.863       91.81051 1800.732       73.85647 104.8865 3.136535 113.4407 2.330285 -8.554169      3.907439 0.15 
1 1 1 1   12 20 f 213.0248 3.455225  6366.246       205.6447 60.26553      -51.6  6366.246       205.6447 0.000000       0.000000 213.0248 3.455225 ?        ?        ?              ?        0.33 
1 1 1 1   12 21 o 80.81119 1.516335  913.1612       34.23556 27.06867      38.8   877.7696       46.98443 953.2221       49.98780 79.16405 2.126222 82.49422 2.170738 -3.330162      3.038572 0.06 
1 1 1 1   12 22 o 21.27583 2.604466  64.38742       15.15915 100.2890      126.5  70.66660       21.87195 58.58269       21.02941 22.12948 3.665800 20.06713 3.891331 2.062353       5.346077 0.06 
1 1 1 1   12 23 o 140.3887 2.124460  2761.224       83.32810 45.53298      -39.9  2693.260       101.8327 2898.955       144.9653 138.5434 2.630817 143.4088 3.620970 -4.865387      4.475781 0.20 
1 1 1 1   12 24 o 44.93991 1.665006  283.2039       20.86927 55.96375      -99.2  305.3569       30.41710 263.5005       28.68612 46.58222 2.344690 43.25801 2.382732 3.324211       3.342900 0.08 
1 1 1 1   12 25 o 61.64112 1.574512  532.7651       27.09391 42.32755      104.5  515.7720       38.59378 549.2786       38.04525 60.52460 2.286421 62.48371 2.182681 -1.959106      3.160984 0.11 
1 1 1 1   12 26 o 68.13116 1.565340  651.0228       29.79650 34.72112      71.0   659.1439       42.97130 643.5021       41.35254 68.37383 2.252532 67.57301 2.193278 0.8008270      3.143942 0.11 
1 1 1 1   12 27 o 21.49032 2.300957  65.96577       13.60056 30.87123      -33.4  79.71597       20.62440 55.38529       18.09171 23.42023 3.238526 19.39195 3.466481 4.028280       4.743895 0.03 
1 1 1 1   12 28 o 36.70572 1.770674  190.3736       18.10507 8.231412      -153.1 205.0614       27.31264 178.8606       24.18125 37.85630 2.598100 35.38791 2.461091 2.468395       3.578699 0.02 
1 1 1 1   12 29 o 15.29942 3.046474  34.98337       12.56435 21.25805      114.0  34.59739       17.85446 35.36201       17.68410 14.98804 4.131221 15.15076 4.085162 -0.1627140     5.809951 0.02 
1 1 1 1   12 30 o 12.13339 3.388002  22.42180       11.92297 23.04176      123.4  30.73656       16.85676 14.09745       16.86648 14.06093 4.063175 10.79568 4.082572 3.265250       5.759929 0.02 
1 1 1 1   12 31 o 6.634145 2.968810  -3.715116      11.30673 35.96847      -56.5  -1.961185      15.73774 -5.586251      16.25506 8.109181 3.572264 7.827282 3.526494 0.2818995      5.019685 0.01 
1 1 1 1   12 32 o 14.82749 5.632485  35.40621       32.18984 6.215959      16.3   35.40621       32.18984 0.000000       0.000000 14.82749 5.632485 ?        ?        ?              ?        0.01 
1 1 1 1   12 33 o 10.31685 4.093797  12.46887       17.58748 12.53046      -172.7 -13.72516      28.94162 27.80552       22.14558 9.596841 4.462992 13.15771 4.729050 -3.560873      6.502477 0.01 
1 1 1 1   13 0  o 353.9043 3.354334  17502.43       331.6675 178.9621      -172.3 18016.24       539.8122 17190.84       420.3725 358.9664 5.382426 350.7024 4.290271 8.264038       6.883090 0.64 
1 1 1 1   13 1  o 333.3687 4.102147  15532.75       382.0735 152.5359      153.9  0.000000       0.000000 15532.75       382.0735 ?        ?        333.3687 4.102147 ?              ?        0.55 
1 1 1 1   13 2  o 424.0326 4.457038  25132.47       528.0273 99.21119      -44.9  25994.06       774.5136 24384.25       721.7609 431.1023 6.430398 417.5589 6.186781 13.54340       8.923356 0.48 
1 1 1 1   13 3  o 80.49472 1.454762  905.1970       32.71674 15.09138      42.5   1097.325       64.88165 839.6873       37.88606 88.58131 2.624510 77.52620 1.749122 11.05511       3.153962 0.02 
1 1 1 1   13 4  o 445.6527 4.672609  27762.81       581.7908 57.78784      -128.2 27309.00       1143.792 27921.20       675.7366 441.5637 9.271346 446.8714 5.412328 -5.307678      10.73551 0.33 
1 1 1 1   13 5  o 241.6973 2.667171  8162.488       180.1082 119.9215      167.7  7412.038       231.4735 9313.987       286.7293 230.2975 3.597503 258.1479 3.975509 -27.85034      5.361595 0.36 
1 1 1 1   13 6  o 506.0370 4.723702  35798.85       667.8448 62.15954      8.3    36463.80       1076.470 35382.76       851.5353 510.4196 7.548550 502.9665 6.059723 7.453156       9.679920 0.39 
1 1 1 1   13 7  o 268.8425 2.921148  10099.73       219.4130 104.6415      -63.0  9601.133       295.9536 10708.23       326.9505 262.0858 4.041748 276.7765 4.228068 -14.69064      5.849127 0.37 
1 1 1 1   13 8  o 170.3971 2.006183  4056.716       95.50883 27.07836      141.2  4015.136       133.1829 4100.739       137.0394 169.5085 2.812200 171.3049 2.863288 -1.796448      4.013339 0.07 
1 1 1 1   13 9  o 79.54401 1.891452  884.0306       42.03524 57.88059      40.2   918.3843       55.59451 838.1761       64.22976 81.03297 2.458453 77.38702 2.976238 3.645950       3.860309 0.07 
1 1 1 1   13 10 o 304.8522 3.283723  12990.56       279.6834 248.7835      76.4   13282.49       403.5504 12720.72       387.9734 308.1600 4.687171 301.5796 4.604572 6.580383       6.570514 0.77 
1 1 1 1   13 11 o 294.1298 3.179310  12094.62       261.2659 76.20103      -113.0 12196.95       371.7306 11994.72       367.2813 295.2573 4.506266 292.8010 4.489680 2.456268       6.361105 0.40 
1 1 1 1   13 12 o 142.0133 1.789104  2818.245       70.98644 84.94701      177.6  2769.521       97.86446 2872.344       103.1217 140.7592 2.488499 143.3451 2.574876 -2.585968      3.580868 0.26 
1 1 1 1   13 13 o 38.62240 2.155000  209.1601       23.16178 11.49244      94.0   0.000000       0.000000 209.1601       23.16178 ?        ?        38.62240 2.155000 ?              ?        0.01 
1 1 1 1   13 14 o 51.97036 1.830766  377.9989       26.54119 11.53546      5.1    435.4162       41.42643 338.0204       34.56758 55.73011 2.668335 49.09752 2.528506 6.632591       3.676051 0.02 
1 1 1 1   13 15 o 163.7358 2.352931  3749.657       107.6376 97.73740      -165.0 4466.155       147.6572 2937.149       157.2392 178.6335 2.958563 144.7112 3.892626 33.92238       4.889338 0.43 
1 1 1 1   13 16 o 196.7522 2.281910  5414.564       125.4379 40.75754      17.1   5268.912       172.0696 5579.759       183.2496 193.9742 3.175041 199.5969 3.286083 -5.622711      4.569379 0.24 
1 1 1 1   13 17 o 151.9921 2.194620  3231.379       93.19465 74.95391      30.9   3254.163       159.0985 3219.478       114.9870 152.3387 3.738051 151.6597 2.713737 0.6789398      4.619242 0.33 
1 1 1 1   13 18 o 63.74262 1.655098  568.4465       29.45079 42.93993      138.4  589.3396       50.85502 557.9039       36.12496 64.81423 2.815072 63.12290 2.051099 1.691330       3.483050 0.08 
1 1 1 1   13 19 o 143.4012 2.161965  2877.256       86.61884 23.90242      12.5   2784.020       101.2396 3131.941       167.3255 141.0124 2.569700 149.2695 4.015827 -8.257126      4.767623 0.10 
1 1 1 1   13 20 o 105.0158 1.862206  1542.715       54.63780 23.26350      -22.7  1428.661       88.13670 1613.905       69.63209 100.8851 3.130724 107.3707 2.321201 -6.485603      3.897360 0.07 
1 1 1 1   13 21 o 68.61858 1.498697  658.4617       28.73204 28.54896      -44.0  632.5778       39.47339 687.6282       41.90173 67.18854 2.105401 70.05000 2.143504 -2.861458      3.004550 0.05 
1 1 1 1   13 22 o 111.9579 1.678391  1753.845       52.49989 25.65126      91.5   1708.845       72.43975 1803.630       76.19460 110.4270 2.347960 113.4396 2.404079 -3.012573      3.360433 0.09 
1 1 1 1   13 23 o 64.52107 1.553688  582.5942       28.00762 28.71931      -88.4  591.7711       39.38207 573.2028       39.83940 64.93537 2.173797 63.89886 2.235002 1.036507       3.117792 0.06 
1 1 1 1   13 24 o 68.70945 1.671469  661.4296       32.08674 20.22214      -79.1  682.8907       42.17197 631.9263       49.44621 69.71270 2.167850 66.96098 2.648242 2.751717       3.422391 0.05 
1 1 1 1   13 25 o 64.67541 1.546202  586.3134       27.93935 48.06143      51.6   583.3420       39.71614 589.2245       39.31139 64.36041 2.211991 64.69238 2.178082 -0.3319626     3.104343 0.14 
1 1 1 1   13 26 o 33.41438 1.791917  157.3394       16.66751 15.05488      -178.9 176.4047       25.19418 142.5009       22.22660 35.22952 2.577500 31.65392 2.534402 3.575598       3.614789 0.02 
1 1 1 1   13 27 o 31.60148 1.829400  141.1286       16.08297 46.08902      76.0   133.7864       23.53961 147.5565       22.02534 30.53225 2.790305 32.16646 2.469696 -1.634211      3.726286 0.08 
1 1 1 1   13 28 o 10.37389 3.505416  14.80818       12.06429 20.49776      143.0  27.79140       17.75566 3.673916       16.44283 13.65062 4.224752 9.201735 3.840527 4.448886       5.709481 0.01 
1 1 1 1   13 29 f 24.67028 2.086200  87.20806       14.24473 27.18948      -76.4  85.11504       20.54637 89.14520       19.76645 23.99891 3.139516 24.65405 2.926690 -0.6551456     4.292095 0.04 
1 1 1 1   13 30 o 9.491930 3.429551  11.73519       11.66528 19.56810      149.3  13.30652       16.62932 10.21281       16.36819 10.57601 4.040924 10.01755 3.957468 0.5584650      5.656025 0.01 
1 1 1 1   13 31 o 9.524333 3.730992  9.859762       14.44142 17.50836      -48.9  -12.21839      31.73314 15.62665       16.21820 10.36935 4.769296 10.82078 4.021638 -0.4514303     6.238570 0.01 
1 1 1 1   13 32 o 25.07856 2.495707  93.02911       17.25481 8.785137      20.0   82.95824       33.01126 96.81489       20.23978 21.52442 5.476789 25.34201 2.911426 -3.817589      6.202550 0.01 
1 1 1 1   13 33 o 20.25161 3.816159  66.26515       20.80037 14.43183      137.4  32.27427       31.51956 92.48774       27.68450 14.07759 5.512784 23.54533 4.369267 -9.467743      7.034294 0.02 
1 1 1 1   14 0  o 533.5030 4.969585  39792.13       740.7434 123.9490      -28.4  41185.52       1213.613 38964.82       935.1375 542.4221 8.008144 527.7972 6.341581 14.62494       10.21499 0.67 
1 1 1 1   14 1  o 267.3031 2.904642  9984.040       216.9239 141.1857      -135.5 10331.14       316.5298 9676.652       297.8729 271.8708 4.167170 263.1223 4.051935 8.748505       5.812356 0.46 
1 1 1 1   14 2  o 195.2674 2.223534  5327.337       121.3066 135.9202      160.5  5866.660       264.8535 5184.166       136.4612 204.8584 4.627445 192.6210 2.535683 12.23741       5.276640 0.34 
1 1 1 1   14 3  o 128.0750 1.873029  2291.713       67.02232 50.53268      32.8   2721.351       133.9247 2148.157       77.41384 139.5457 3.435052 123.9957 2.234608 15.55003       4.097933 0.09 
1 1 1 1   14 4  o 84.74409 1.497346  1003.306       35.45213 80.86921      -117.6 1303.957       73.85944 913.3005       40.41181 96.56290 2.740465 80.85233 1.788978 15.71058       3.272704 0.10 
1 1 1 1   14 5  o 322.6508 3.452803  14549.02       311.2544 23.26592      48.2   14013.53       598.8713 14747.20       364.3268 316.4633 6.773286 324.8163 4.014602 -8.353027      7.873654 0.11 
1 1 1 1   14 6  o 338.7422 3.224845  16035.97       305.2032 62.03670      149.8  16492.34       496.5101 15758.80       386.9387 343.4193 5.174789 335.7589 4.124809 7.660400       6.617589 0.30 
1 1 1 1   14 7  o 148.0345 1.795637  3061.728       74.26636 119.4127      78.6   2859.300       100.3669 3306.678       110.4064 143.0477 2.511302 153.8311 2.568854 -10.78343      3.592443 0.28 
1 1 1 1   14 8  o 263.1567 3.322602  9679.349       244.2888 146.1383      -5.9   9636.055       296.8799 9770.128       429.8943 262.5330 4.047494 264.2390 5.823097 -1.705994      7.091592 0.53 
1 1 1 1   14 9  o 279.5292 3.034707  10921.38       237.0035 67.09967      6.5    10655.31       326.5187 11217.67       344.5552 276.0303 4.233899 283.2118 4.354484 -7.181488      6.073502 0.31 
1 1 1 1   14 10 o 257.7136 3.259666  9285.759       234.7045 45.51843      35.0   9703.287       420.6370 9097.001       282.8247 263.2161 5.719843 255.0296 3.969318 8.186569       6.962190 0.23 
1 1 1 1   14 11 o 254.9869 2.800865  9089.964       199.5358 60.09065      -4.8   9114.806       282.0583 9065.077       282.3145 255.2342 3.955390 254.5355 3.969849 0.6986847      5.604000 0.33 
1 1 1 1   14 12 o 50.81431 1.602951  361.1875       22.72864 72.40517      100.6  336.4927       38.99992 373.8886       27.96940 48.96917 2.863049 51.68527 1.940338 -2.716103      3.458607 0.09 
1 1 1 1   14 13 o 131.2072 1.700192  2406.110       62.32561 96.42738      -178.4 2335.001       85.21355 2487.908       91.39409 129.2236 2.360239 133.3825 2.452497 -4.158844      3.403744 0.34 
1 1 1 1   14 14 o 153.8048 1.892241  3307.159       81.31245 62.35761      2.4    3190.259       110.5120 3445.149       120.0678 151.0087 2.619368 156.9146 2.738750 -5.905853      3.789701 0.28 
1 1 1 1   14 15 o 54.73090 1.452428  418.9576       22.18983 47.45702      140.2  409.1977       27.17822 438.4717       38.43015 54.07140 1.801563 55.93013 2.465379 -1.858734      3.053478 0.08 
1 1 1 1   14 16 o 149.8505 2.627797  3142.687       110.0173 63.98203      -115.2 3142.687       110.0173 0.000000       0.000000 149.8505 2.627797 ?        ?        ?              ?        0.28 
1 1 1 1   14 17 o 37.83755 1.489884  200.4399       15.71942 14.35493      -125.6 187.9026       20.83128 217.0205       23.95606 36.59588 2.045524 39.32631 2.188963 -2.730427      2.995952 0.02 
1 1 1 1   14 18 o 90.96242 1.759852  1157.043       44.72486 44.29085      136.1  1123.254       51.50665 1260.606       90.17406 89.60761 2.057347 94.75177 3.411874 -5.144157      3.984164 0.12 
1 1 1 1   14 19 o 97.35913 1.544180  1325.332       42.00349 60.31765      -23.8  1248.267       56.18058 1423.012       63.24958 94.44788 2.129037 100.8327 2.245152 -6.384773      3.094108 0.17 
1 1 1 1   14 21 o 105.6693 2.326674  1564.248       68.69028 66.16030      -165.7 0.000000       0.000000 1564.248       68.69028 ?        ?        105.6693 2.326674 ?              ?        0.20 
1 1 1 1   14 22 o 75.32929 1.524881  793.9189       32.09303 107.2215      -4.0   814.6935       45.22021 772.8361       45.55441 76.22401 2.125466 74.22863 2.199010 1.995377       3.058309 0.26 
1 1 1 1   14 23 o 47.47733 1.606813  315.9713       21.28317 19.06195      -82.7  300.9403       30.25891 330.6886       29.94149 46.24133 2.349839 48.49788 2.215586 -2.256554      3.229639 0.03 
1 1 1 1   14 24 o 24.39783 2.171619  84.29128       14.64833 37.37468      110.0  82.60510       21.69782 85.70338       19.85619 23.93190 3.335614 24.46263 2.965737 -0.5307293     4.463397 0.04 
1 1 1 1   14 25 o 60.68299 1.521090  516.6731       25.76856 4.995486      135.0  528.1290       36.64759 505.4704       36.24031 61.22081 2.145891 59.88575 2.169582 1.335060       3.051546 0.01 
1 1 1 1   14 26 o 14.59227 2.950511  31.33585       11.61506 19.26682      -58.5  56.56910       18.02462 13.41685       15.18926 19.62021 3.411964 10.64531 3.903327 8.974896       5.184348 0.01 
1 1 1 1   14 27 o 30.93469 1.825112  135.4095       15.70406 45.53794      161.2  120.2339       23.11526 148.4181       21.40142 28.85589 2.906738 32.24808 2.392391 -3.392195      3.764660 0.07 
1 1 1 1   14 28 o 36.30340 2.572134  189.7402       25.91973 31.44635      -59.5  189.7402       25.91973 0.000000       0.000000 36.30340 2.572134 ?        ?        ?              ?        0.07 
1 1 1 1   14 29 o 14.95673 3.044550  33.71391       12.28937 6.789032      -26.8  43.87326       17.96611 24.78039       16.84737 16.80602 3.901492 12.83011 4.134315 3.975908       5.684558 0.01 
1 1 1 1   14 30 o 22.34161 2.289360  72.66793       14.08835 18.90955      90.9   60.26325       20.63582 83.49724       19.28098 19.59101 3.907205 23.64780 2.984636 -4.056797      4.916738 0.03 
1 1 1 1   14 31 o 29.86019 4.435892  144.4703       35.88428 13.46031      -80.5  144.4703       35.88428 0.000000       0.000000 29.86019 4.435892 ?        ?        ?              ?        0.03 
1 1 1 1   14 32 o 14.83205 5.485892  37.62148       30.11153 13.60224      90.1   37.62148       30.11153 0.000000       0.000000 14.83205 5.485892 ?        ?        ?              ?        0.01 
1 1 1 1   14 33 o 6.956267 3.291020  -15.35288      16.93939 12.41058      -145.9 -25.89581      28.46426 -9.571516      21.07824 8.684520 4.152830 8.378990 3.865792 0.3055296      5.673653 0.00 
1 1 1 1   15 0  o 368.6047 4.507474  18994.38       464.1998 91.83828      -85.0  0.000000       0.000000 18994.38       464.1998 ?        ?        368.6047 4.507474 ?              ?        0.45 
1 1 1 1   15 1  o 273.8305 2.963586  10478.15       226.7306 317.2454      52.1   10829.12       331.1111 10168.30       311.1133 278.3307 4.257961 269.7104 4.128670 8.620392       5.930948 0.78 
1 1 1 1   15 2  o 134.1579 1.958715  2514.640       73.41728 181.7188      -155.0 2505.553       126.5200 2519.253       90.14720 133.8534 3.385849 134.2760 2.402940 -0.4226074     4.151878 0.35 
1 1 1 1   15 3  o 314.7886 3.367693  13848.72       296.1845 155.7490      -4.4   14307.62       612.9297 13708.92       338.3053 319.7406 6.861230 313.1738 3.866451 6.566803       7.875654 0.59 
1 1 1 1   15 4  o 198.2319 2.589927  5490.935       143.4405 54.13202      -128.0 5309.021       243.0029 5588.216       177.7022 194.8683 4.463335 199.9663 3.180717 -5.098083      5.480723 0.16 
1 1 1 1   15 5  o 305.0563 3.774746  13008.00       321.7204 134.5258      164.4  12565.96       540.0496 13251.18       400.5536 299.6496 6.450735 307.8447 4.657128 -8.195099      7.956181 0.56 
1 1 1 1   15 6  o 61.51556 2.613884  529.7563       44.82199 114.3680      -14.2  529.7563       44.82199 0.000000       0.000000 61.51556 2.613884 ?        ?        ?              ?        0.12 
1 1 1 1   15 7  o 99.54148 3.112492  1386.266       86.45480 8.864301      34.9   0.000000       0.000000 1386.266       86.45480 ?        ?        99.54148 3.112492 ?              ?        0.02 
1 1 1 1   15 8  o 456.5381 4.791842  29161.41       611.2099 62.65298      176.1  28959.53       857.0092 29370.39       871.9470 454.6090 6.747403 457.8080 6.817041 -3.199005      9.591637 0.48 
1 1 1 1   15 9  o 148.1269 1.619982  3065.813       67.04324 92.40757      -116.2 3186.731       109.0538 2992.347       85.00426 150.9937 2.585063 146.3308 2.079190 4.662918       3.317466 0.28 
1 1 1 1   15 10 o 95.70301 1.979666  1280.011       52.93323 133.1788      -40.1  1280.011       52.93323 0.000000       0.000000 95.70301 1.979666 ?        ?        ?              ?        0.29 
1 1 1 1   15 12 o 160.4363 1.940073  3598.099       86.96238 81.24401      112.8  3608.115       122.1814 3587.817       123.8014 160.6079 2.722872 160.1521 2.766827 0.4557648      3.881928 0.36 
1 1 1 1   15 14 o 78.57514 1.367936  862.8733       30.03044 38.66846      -74.9  828.0892       40.04919 907.5517       45.38921 76.96027 1.862586 80.53712 2.018776 -3.576851      2.746759 0.10 
1 1 1 1   15 15 o 164.7796 1.992805  3797.072       91.74429 54.94604      75.4   3718.782       126.1904 3884.852       133.6202 162.9913 2.771093 166.5784 2.871063 -3.587082      3.990233 0.28 
1 1 1 1   15 16 o 62.92212 1.728523  553.9818       30.35831 37.42681      -85.0  507.7946       40.79533 611.3014       45.44658 60.19007 2.430912 66.04623 2.467212 -5.856159      3.463592 0.08 
1 1 1 1   15 17 f 71.42271 1.528950  713.1562       30.50986 77.15927      -109.8 719.3533       37.72557 701.4402       51.87185 71.69346 1.885048 70.73233 2.629418 0.9611282      3.235312 0.17 
1 1 1 1   15 18 o 105.7742 1.751271  1564.703       51.75399 49.34136      31.5   1513.199       62.69930 1674.824       91.68083 103.9883 2.158080 109.2718 3.005884 -5.283585      3.700358 0.15 
1 1 1 1   15 19 o 82.26486 1.467071  946.2542       33.71914 51.28476      -169.1 889.8379       45.09229 1017.817       50.78596 79.71608 2.026272 85.27550 2.131614 -5.559418      2.941013 0.13 
1 1 1 1   15 20 o 151.2906 2.240979  3205.627       94.72411 52.27368      -62.5  3114.753       158.9791 3255.644       117.9463 148.7193 3.829335 152.3637 2.770714 -3.644470      4.726591 0.23 
1 1 1 1   15 21 o 75.16195 2.168483  792.0994       45.48943 23.81398      -53.0  0.000000       0.000000 792.0994       45.48943 ?        ?        75.16195 2.168483 ?              ?        0.06 
1 1 1 1   15 22 o 101.2251 1.609032  1434.302       45.50550 31.87713      -56.5  1365.877       61.88295 1514.867       67.14798 98.68627 2.244416 103.9167 2.312794 -5.230400      3.222797 0.11 
1 1 1 1   15 23 o 53.32694 1.532924  398.6003       22.81535 33.67482      91.9   391.5132       32.20445 405.7417       32.32746 52.75785 2.189591 53.71470 2.158504 -0.9568481     3.074646 0.07 
1 1 1 1   15 24 o 37.57739 1.675656  198.4544       17.54804 41.86842      -150.9 183.2306       25.11556 212.9744       24.52821 35.96561 2.515307 38.83506 2.270543 -2.869446      3.388530 0.07 
1 1 1 1   15 25 o 38.50722 1.636467  208.5532       17.56584 26.39761      17.9   241.9381       25.95272 180.3295       23.86242 41.35930 2.254468 35.65607 2.409507 5.703232       3.299750 0.05 
1 1 1 1   15 26 o 16.97536 2.563106  41.78067       11.77780 5.844753      122.9  43.94467       18.61898 40.33712       15.20690 17.07990 3.976379 16.46938 3.416950 0.6105156      5.242818 0.01 
1 1 1 1   15 27 o 34.85826 1.772806  171.9670       17.20875 62.86685      -72.1  169.2966       23.65603 174.9686       25.08004 34.37453 2.479837 34.90930 2.589887 -0.5347672     3.585681 0.13 
1 1 1 1   15 28 o 21.15181 2.249489  64.55267       13.08993 28.50565      57.5   56.39780       18.64668 72.47605       18.38011 19.29012 3.591978 22.14818 3.051289 -2.858051      4.713032 0.04 
1 1 1 1   15 29 o 35.16604 2.554486  179.8528       24.92680 16.57985      145.4  179.8528       24.92680 0.000000       0.000000 35.16604 2.554486 ?        ?        ?              ?        0.04 
1 1 1 1   15 30 o 12.73439 3.832678  25.50002       14.74724 18.60250      54.8   12.87533       31.33456 29.09202       16.71404 12.38607 5.243227 13.51152 4.083264 -1.125450      6.645637 0.01 
1 1 1 1   15 31 o 20.30004 3.823709  65.86491       20.89126 9.523195      50.0   102.5329       31.60522 37.41142       27.84090 24.66495 4.758773 14.84856 5.306463 9.816385       7.127726 0.01 
1 1 1 1   15 32 o 23.18455 3.111678  82.87379       19.64754 14.94402      -94.1  58.97215       30.70849 99.43913       25.56494 17.71854 5.567224 24.89179 3.795950 -7.173252      6.738191 0.02 
1 1 1 1   16 0  o 112.2686 2.110342  1761.095       66.19447 63.35863      115.3  1761.095       66.19447 0.000000       0.000000 112.2686 2.110342 ?        ?        ?              ?        0.12 
1 1 1 1   16 1  o 385.5679 4.073603  20782.85       438.8241 84.02749      -98.1  22019.07       929.2309 20428.02       497.8334 396.3930 8.390482 382.2184 4.661885 14.17456       9.598613 0.49 
1 1 1 1   16 2  o 298.3152 2.865948  12436.42       238.8661 93.24971      59.5   12418.84       376.6257 12448.25       308.9530 298.0205 4.523274 298.4192 3.705569 -0.3986511     5.847329 0.44 
1 1 1 1   16 3  o 238.6420 2.634598  7958.295       175.6596 131.0192      -78.7  7932.977       350.3009 7966.800       203.0314 238.1428 5.264934 238.7561 3.043672 -0.6133270     6.081404 0.48 
1 1 1 1   16 4  o 223.3777 2.488904  6972.674       155.3313 167.1692      10.2   7035.409       313.9506 6952.339       178.7414 224.2709 5.010458 223.0401 2.868346 1.230865       5.773396 0.56 
1 1 1 1   16 5  o 214.1031 3.431332  6407.966       205.2563 88.01387      112.4  6695.479       300.6383 6156.938       280.9167 218.7757 4.918520 209.8001 4.792487 8.975510       6.867297 0.32 
1 1 1 1   16 6  o 254.0603 3.202488  9022.989       227.3187 41.82213      130.1  9413.010       412.6877 8853.112       272.3616 259.3020 5.696457 251.6176 3.874308 7.684448       6.889114 0.20 
1 1 1 1   16 7  o 136.8847 1.722385  2618.135       65.87125 18.90975      -60.2  2660.240       134.9095 2604.955       75.48009 137.8859 3.504808 136.5346 1.978695 1.351318       4.024787 0.05 
1 1 1 1   16 8  o 18.10336 1.459460  46.08923       7.319284 111.5244      169.9  44.67620       14.89912 46.53872       8.403166 17.61073 3.143453 18.17297 1.673823 -0.5622463     3.561317 0.05 
1 1 1 1   16 9  o 285.5204 2.766507  11398.42       220.6885 178.1771      -38.5  11922.76       365.1409 11096.65       277.0080 291.8016 4.478804 281.6373 3.520395 10.16428       5.696741 0.77 
1 1 1 1   16 10 o 242.2356 2.680727  8205.718       181.4268 101.4544      -104.3 8349.296       370.6515 8160.479       208.0549 243.9438 5.438324 241.5257 3.083214 2.418152       6.251526 0.53 
1 1 1 1   16 11 o 30.09807 1.312846  126.8297       11.01330 35.24129      176.5  124.6516       13.81762 130.6235       18.23647 29.81758 1.665247 30.48989 2.154668 -0.6723099     2.723167 0.03 
1 1 1 1   16 12 o 162.1690 1.950827  3676.904       88.38882 77.04842      -28.1  3698.536       124.4822 3654.907       125.5257 162.5787 2.740519 161.6130 2.780003 0.9656525      3.903698 0.38 
1 1 1 1   16 13 o 75.61934 1.534836  799.2788       32.42691 53.73486      -154.6 839.5129       51.95610 773.6064       41.50233 77.42945 2.404619 74.35318 1.999662 3.076271       3.127434 0.13 
1 1 1 1   16 14 o 50.42993 1.281185  355.6561       18.03679 114.9373      -14.2  353.0620       23.75785 359.1855       27.71200 50.22496 1.695508 50.64287 1.962282 -0.4179115     2.593318 0.19 
1 1 1 1   16 15 o 71.14080 1.571587  707.5154       31.23691 68.48634      99.2   681.9793       35.18010 802.6553       67.90494 69.81377 1.805135 75.61678 3.221578 -5.803001      3.692842 0.16 
1 1 1 1   16 16 o 72.79240 1.357066  740.6513       27.59928 59.52552      -153.0 730.8220       37.03684 752.9253       41.38703 72.26653 1.835852 73.33850 2.021790 -1.071968      2.730932 0.14 
1 1 1 1   16 17 o 96.10582 1.496490  1291.325       40.18227 51.95735      28.5   1242.909       53.74257 1352.702       60.51011 94.25381 2.040838 98.31638 2.202882 -4.062561      3.002950 0.15 
1 1 1 1   16 18 o 28.11604 1.759834  111.0044       13.75477 11.05582      74.0   104.0218       17.12636 123.6926       23.08630 27.16394 2.277586 29.57361 2.828507 -2.409666      3.631509 0.01 
1 1 1 1   16 19 o 97.21768 1.820633  1322.449       49.45140 25.71724      134.3  1214.391       80.14868 1388.870       62.83799 92.96849 3.089966 99.58556 2.258474 -6.617065      3.827348 0.08 
1 1 1 1   16 20 o 155.5356 1.955968  3386.777       84.99672 80.11146      -66.1  3323.422       116.7746 3458.162       123.9534 153.9186 2.715479 156.9804 2.826194 -3.061783      3.919336 0.37 
1 1 1 1   16 21 o 126.7477 1.747777  2249.136       61.89233 74.97992      99.5   2220.281       85.26912 2281.266       89.97859 125.8041 2.425974 127.4975 2.525961 -1.693420      3.502260 0.32 
1 1 1 1   16 22 o 28.73422 1.823762  116.1716       14.56570 13.39877      -140.4 122.4800       20.91809 110.2339       20.29411 29.40635 2.571929 27.87561 2.637115 1.530737       3.683639 0.01 
1 1 1 1   16 23 o 42.87736 1.539392  257.9608       18.41122 16.61363      -120.1 261.6754       26.00984 254.2303       26.06504 43.09285 2.167295 42.46748 2.204348 0.6253662      3.091329 0.03 
1 1 1 1   16 24 o 10.69079 3.631146  15.21189       12.94630 18.33752      31.9   8.528810       28.90399 16.88914       14.48002 12.45933 5.136224 11.26557 3.839986 1.193764       6.412978 0.01 
1 1 1 1   16 25 o 20.62769 2.138123  60.66124       12.14388 23.99421      -154.4 64.14819       18.34323 57.94041       16.20325 20.96111 3.236301 19.96131 2.997918 0.9998055      4.411481 0.03 
1 1 1 1   16 26 o 20.16851 2.133417  58.19965       11.83953 11.04490      24.0   49.02752       17.99414 65.20180       15.72215 18.07609 3.688041 21.21416 2.714753 -3.138079      4.579469 0.01 
1 1 1 1   16 27 o 43.79289 2.218854  273.8080       27.05986 16.86259      84.7   273.8080       27.05986 0.000000       0.000000 43.79289 2.218854 ?        ?        ?              ?        0.05 
1 1 1 1   16 28 o 18.28573 2.643099  49.21332       13.11188 11.94092      174.4  45.63283       17.77116 53.49126       19.42502 17.17004 3.804671 18.59729 3.864852 -1.427254      5.423339 0.01 
1 1 1 1   16 29 o 39.26506 3.917446  237.7601       42.40248 9.977267      -0.2   237.7601       42.40248 0.000000       0.000000 39.26506 3.917446 ?        ?        ?              ?        0.03 
1 1 1 1   16 30 o 20.70852 3.704336  67.47381       20.64551 9.817504      -35.1  81.64053       30.50226 55.49646       28.04642 21.80463 5.098570 17.80913 5.267776 3.995495       7.331090 0.01 
1 1 1 1   16 31 o 32.10095 2.520518  152.7654       22.42454 10.65304      -177.7 92.12489       33.49039 202.0484       30.19170 22.63186 5.376571 36.53214 2.983998 -13.90027      6.149127 0.02 
1 1 1 1   16 32 o 26.34166 3.788422  111.8905       27.08035 10.23471      -97.4  0.000000       0.000000 111.8905       27.08035 ?        ?        26.34166 3.788422 ?              ?        0.02 
1 1 1 1   17 0  o 130.2559 1.489192  2370.457       54.19495 112.0735      -49.8  2387.836       84.70632 2358.412       70.51648 130.7203 2.319326 129.9186 1.942712 0.8017578      3.025460 0.26 
1 1 1 1   17 1  o 187.6225 1.927169  4918.664       101.0219 8.939049      -179.6 4920.593       158.8263 4917.353       130.9175 187.6286 3.029790 187.5833 2.498001 0.4528809E-01  3.926785 0.03 
1 1 1 1   17 2  f 276.5189 3.003320  10687.44       232.0263 91.37695      -72.1  12098.08       521.0524 10338.53       259.1373 293.9175 6.345198 271.9456 3.410649 21.97183       7.203753 0.44 
1 1 1 1   17 3  o 340.4641 4.199339  16211.98       399.4507 60.43953      -168.9 17198.94       733.8708 15796.47       476.1678 350.2225 7.500060 335.9819 5.072632 14.24066       9.054418 0.38 
1 1 1 1   17 4  o 156.2961 2.703028  3414.381       118.0347 93.31302      10.6   3523.433       169.3916 3311.455       164.5655 158.7297 3.819642 153.8805 3.827757 4.849213       5.407530 0.29 
1 1 1 1   17 5  o 235.0410 2.604540  7721.717       171.0352 126.2499      65.6   8313.011       367.8552 7558.635       193.1869 243.6465 5.403882 232.5258 2.973690 11.12073       6.168044 0.54 
1 1 1 1   17 6  o 298.9236 3.219060  12494.97       268.8438 167.9551      -165.6 12819.95       552.8134 12394.30       307.6786 302.3128 6.545023 297.6692 3.699581 4.643616       7.518260 0.74 
1 1 1 1   17 7  o 191.3180 2.519084  5116.864       134.6509 121.8938      -49.7  4986.279       231.1750 5183.915       165.6514 188.7238 4.384330 192.5333 3.079488 -3.809509      5.357760 0.51 
1 1 1 1   17 8  o 40.76427 1.321021  232.4332       15.02542 35.99281      40.5   204.5310       30.44705 241.4160       17.27556 38.13436 2.878972 41.53823 1.491003 -3.403870      3.242155 0.04 
1 1 1 1   17 9  o 286.7600 3.107906  11505.56       248.9989 113.8787      -78.6  11954.85       518.6600 11370.99       283.8486 291.5669 6.366984 285.0068 3.564682 6.560028       7.296947 0.66 
1 1 1 1   17 10 o 95.56731 1.266506  1276.259       33.81641 31.10979      151.9  1265.265       53.02660 1283.795       43.90238 95.13220 1.995058 95.83865 1.639595 -0.7064514     2.582349 0.10 
1 1 1 1   17 11 o 110.9155 1.361562  1719.306       42.19299 18.52591      10.8   1668.409       64.90141 1756.564       55.52872 109.2274 2.126726 112.0940 1.773065 -2.866554      2.768884 0.07 
1 1 1 1   17 12 o 55.34919 1.257279  428.1325       19.44258 18.93137      -139.2 432.5335       25.89392 422.4446       29.43762 55.59944 1.668816 54.93206 1.921033 0.6673737      2.544664 0.04 
1 1 1 1   17 13 o 113.9091 1.568165  1813.821       49.90695 119.6183      -13.4  1760.947       67.84945 1876.150       73.66710 112.2019 2.164389 115.8059 2.276838 -3.603989      3.141429 0.42 
1 1 1 1   17 14 o 36.96571 1.886238  191.5895       19.41638 37.59076      163.7  215.6074       22.21057 113.7429       39.98642 39.20920 2.034458 27.96292 5.312404 11.24629       5.688643 0.05 
1 1 1 1   17 15 f 117.5873 1.605168  1933.181       52.73413 72.45689      46.4   1837.391       70.55582 2054.417       79.37550 114.5938 2.203743 121.1597 2.344862 -6.565971      3.217897 0.27 
1 1 1 1   17 16 o 89.99849 1.441827  1132.357       36.25426 68.78413      -68.9  1162.875       50.00453 1098.537       52.63942 91.17349 1.963044 88.60457 2.126396 2.568924       2.893976 0.19 
1 1 1 1   17 17 o 149.1353 2.115703  3112.756       88.15481 73.48376      93.2   3084.403       107.7552 3170.135       153.2934 148.3847 2.599191 150.2290 3.652237 -1.844238      4.482704 0.33 
1 1 1 1   17 18 o 163.6306 2.345814  3750.265       107.2430 36.49391      -95.8  3785.065       186.0467 3732.948       131.2409 163.9548 4.061506 163.1429 2.879320 0.8118286      4.978585 0.19 
1 1 1 1   17 19 o 83.48726 1.580566  975.0489       36.86751 15.73871      118.7  952.2579       45.42697 1019.027       63.10286 82.47385 1.971454 85.20057 2.654152 -2.726715      3.306229 0.04 
1 1 1 1   17 20 o 102.3900 1.727047  1467.526       49.40521 22.37646      138.7  1427.960       60.50538 1546.682       85.58195 100.9443 2.145365 104.8753 2.923629 -3.930946      3.626320 0.08 
1 1 1 1   17 21 f 109.9650 1.624678  1693.173       49.91519 18.86791      -66.8  1620.593       66.76147 1785.174       75.16483 107.4732 2.223385 112.7615 2.385850 -5.288223      3.261245 0.08 
1 1 1 1   17 22 o 40.94680 1.499053  235.1684       17.12041 23.53579      -152.5 235.2146       23.56644 235.1169       24.91350 40.87611 2.070285 40.84885 2.190968 0.2726746E-01  3.014369 0.04 
1 1 1 1   17 23 o 34.23386 1.584027  164.7152       15.10952 29.09830      -46.0  160.2247       21.34875 169.2221       21.38747 33.65235 2.284166 34.59948 2.224260 -0.9471359     3.188220 0.05 
1 1 1 1   17 24 o 49.04972 1.452162  337.8140       19.87852 16.31206      153.1  348.3841       28.02754 327.1148       28.19819 49.69346 2.022944 48.13118 2.101998 1.562279       2.917310 0.04 
1 1 1 1   17 25 o 20.61155 2.423014  61.05546       13.68712 24.33918      -71.6  48.22043       28.14240 65.03206       15.66456 17.74393 5.283884 21.21075 2.704779 -3.466825      5.935929 0.03 
1 1 1 1   17 26 o 37.94238 2.230145  205.3139       23.53690 3.698112      173.8  205.3139       23.53690 0.000000       0.000000 37.94238 2.230145 ?        ?        ?              ?        0.01 
1 1 1 1   17 27 o 23.25463 1.980756  77.42652       12.74681 8.234741      -131.3 87.00362       18.91497 69.45856       17.25290 24.36727 2.830994 21.70766 2.918592 2.659611       4.066043 0.01 
1 1 1 1   17 28 o 8.504967 3.246077  8.040175       10.72321 10.27845      175.1  9.274453       16.23157 7.084295       14.28421 9.828972 3.922123 9.087596 3.661077 0.7413759      5.365308 0.01 
1 1 1 1   17 29 o 10.65779 4.800543  -4.209023      30.10039 19.69634      -13.6  -4.209023      30.10039 0.000000       0.000000 10.65779 4.800543 ?        ?        ?              ?        0.01 
1 1 1 1   17 30 o 7.998930 3.425640  1.934760       13.64969 10.41201      145.8  -11.17950      29.26922 5.579556       15.43035 9.852305 4.549051 8.924103 3.722206 0.9282026      5.877812 0.01 
1 1 1 1   17 31 o 17.13227 3.809735  48.04196       17.76399 9.817487      -91.3  41.88016       28.70131 51.86800       22.61635 15.20544 5.392693 17.26572 4.604211 -2.060274      7.090832 0.01 
1 1 1 1   18 0  o 168.8407 2.004235  3983.708       94.54455 28.35709      116.9  4484.045       146.3518 3625.351       123.8580 179.0945 2.924859 161.0426 2.752786 18.05188       4.016545 0.11 
1 1 1 1   18 1  o 124.7955 1.619082  2176.108       56.45189 4.461043      126.7  2328.339       82.55281 2042.394       77.36913 129.0717 2.289233 120.8864 2.290759 8.185272       3.238544 0.01 
1 1 1 1   18 2  o 93.45296 1.247544  1220.198       32.57314 116.1987      -132.1 1331.931       52.92405 1152.064       41.32805 97.62791 1.940297 90.80169 1.629071 6.826218       2.533501 0.25 
1 1 1 1   18 3  o 32.68900 2.112211  149.9629       19.18752 53.58494      43.4   137.4044       23.77508 173.4217       32.49409 31.22981 2.753001 35.05423 3.358866 -3.824423      4.342925 0.04 
1 1 1 1   18 4  o 218.9899 3.479722  6708.104       212.9018 67.98474      116.9  0.000000       0.000000 6708.104       212.9018 ?        ?        218.9899 3.479722 ?              ?        0.35 
1 1 1 1   18 5  o 177.1434 2.069002  4385.875       102.3992 135.3049      143.7  4463.016       208.6788 4361.408       117.5210 178.5514 4.183157 176.6337 2.381392 1.917725       4.813505 0.53 
1 1 1 1   18 6  o 84.68512 2.750112  1003.940       64.98183 32.03972      124.7  1003.940       64.98183 0.000000       0.000000 84.68512 2.750112 ?        ?        ?              ?        0.08 
1 1 1 1   18 7  o 145.6405 1.796069  2964.644       73.08296 60.76102      -18.7  3084.198       152.0801 2928.745       83.33631 148.4252 3.667363 144.7441 2.060737 3.681137       4.206684 0.24 
1 1 1 1   18 8  o 67.74078 1.263870  641.2291       23.92011 70.60598      96.6   661.5270       50.36121 635.3160       27.18190 68.71988 2.627871 67.42461 1.442948 1.295265       2.997966 0.16 
1 1 1 1   18 9  o 179.2273 2.395783  4493.072       119.9672 100.0762      -135.9 4527.946       212.6541 4476.792       145.2954 179.6780 4.236117 178.8483 2.907745 0.8296967      5.138061 0.53 
1 1 1 1   18 10 o 187.6390 2.176333  4924.250       114.0931 49.50689      93.9   4818.224       224.9148 4960.987       132.3915 185.2818 4.344846 188.3002 2.516509 -3.018372      5.021007 0.31 
1 1 1 1   18 11 o 180.4117 1.885758  4551.159       95.05207 29.12566      161.4  4337.472       143.9993 4716.158       126.5355 176.0077 2.928315 183.5911 2.466891 -7.583328      3.828914 0.18 
1 1 1 1   18 12 o 88.55013 1.228904  1095.846       30.40310 17.55988      176.4  1089.372       47.42696 1100.363       39.61326 88.26013 1.923313 88.71899 1.598134 -0.4588547     2.500633 0.05 
1 1 1 1   18 13 o 63.06139 1.529294  555.9379       26.94420 68.60323      113.0  557.7163       30.50013 549.6174       57.49987 63.13202 1.730817 62.53172 3.302924 0.6003075      3.728946 0.16 
1 1 1 1   18 14 o 50.44827 1.416607  356.0508       19.94694 42.42376      -119.6 350.6246       29.52318 360.6082       27.05642 50.01638 2.117502 50.73996 1.911996 -0.7235756     2.852988 0.07 
1 1 1 1   18 15 o 19.99494 1.610569  56.26568       8.921201 57.52062      9.4    61.50958       11.07000 46.55017       15.06792 20.88159 1.918903 17.96688 3.114535 2.914703       3.658212 0.04 
1 1 1 1   18 16 o 83.76683 1.603423  981.2801       37.52589 128.3832      127.8  943.7836       57.81775 1008.572       49.32708 82.04690 2.525257 84.89255 2.079720 -2.845650      3.271415 0.33 
1 1 1 1   18 17 o 101.2431 1.807281  1434.155       51.12133 20.52042      -155.3 1502.568       90.54052 1402.138       61.93909 103.4192 3.137136 100.0671 2.215454 3.352142       3.840554 0.07 
1 1 1 1   18 18 o 71.51619 1.377027  715.2401       27.51424 48.85279      -61.0  692.9230       36.46015 744.7606       41.93346 70.33664 1.856975 72.90015 2.060902 -2.563515      2.774108 0.11 
1 1 1 1   18 19 o 35.09695 1.444482  172.6055       14.13394 46.51127      -155.6 171.4977       18.40238 174.1989       22.07082 34.94550 1.891883 35.18154 2.257305 -0.2360382     2.945276 0.06 
1 1 1 1   18 20 o 80.99256 1.559634  918.2339       35.29219 22.34857      113.5  869.3141       42.88147 1020.936       62.13237 78.76073 1.948719 85.20654 2.613050 -6.445816      3.259683 0.07 
1 1 1 1   18 21 o 44.33331 1.887128  276.1460       23.32103 31.72823      -4.7   276.1460       23.32103 0.000000       0.000000 44.33331 1.887128 ?        ?        ?              ?        0.06 
1 1 1 1   18 22 o 43.75099 1.420964  268.4820       17.34624 27.06210      -85.0  264.7139       23.47747 273.0118       25.74106 43.36634 1.942636 44.01452 2.099294 -0.6481781     2.860223 0.06 
1 1 1 1   18 23 o 18.09234 2.077415  46.68890       10.31066 30.36297      -177.8 64.81774       15.45373 32.14436       13.84198 21.23991 2.662516 14.72103 3.429456 6.518882       4.341677 0.03 
1 1 1 1   18 24 o 50.58301 1.413574  359.4300       19.95758 29.01361      -25.3  360.0434       27.69847 358.7676       28.78123 50.49503 1.967107 50.38248 2.048925 0.1125488      2.840352 0.08 
1 1 1 1   18 25 o 43.43929 1.440699  265.6339       17.46086 30.43180      115.3  266.4474       24.19995 264.7505       25.21828 43.35163 2.003430 43.18304 2.096481 0.1685829      2.899822 0.08 
1 1 1 1   18 26 o 57.63303 2.874382  481.4404       46.13750 24.89847      13.0   481.4404       46.13750 0.000000       0.000000 57.63303 2.874382 ?        ?        ?              ?        0.10 
1 1 1 1   18 27 o 28.78909 2.496575  120.3976       19.88260 13.39204      -18.9  120.3976       19.88260 0.000000       0.000000 28.78909 2.496575 ?        ?        ?              ?        0.03 
1 1 1 1   18 28 o 10.69602 4.274644  12.06061       19.31014 33.97443      -160.5 17.64199       24.47945 2.866490       31.41851 12.15373 4.827475 11.51843 5.061688 0.6352968      6.994655 0.02 
1 1 1 1   18 29 o 16.33360 3.136078  41.22529       13.79116 20.46096      32.3   49.88189       26.39245 37.97377       16.17516 16.89982 5.136065 15.35923 3.792344 1.540596       6.384437 0.02 
1 1 1 1   18 30 o 17.15606 3.712676  47.65475       17.27823 6.723953      -173.7 13.02620       27.02501 71.59541       22.47071 11.53526 4.875543 20.92907 3.988442 -9.393814      6.299094 0.01 
1 1 1 1   18 31 o 22.31228 4.111603  83.13011       24.68691 9.384674      99.7   0.000000       0.000000 83.13011       24.68691 ?        ?        22.31228 4.111603 ?              ?        0.02 
1 1 1 1   19 0  o 177.0569 1.847965  4381.259       91.41501 41.67019      -169.1 4348.294       142.2332 4404.459       119.3239 176.3335 2.887058 177.4979 2.406155 -1.164398      3.758282 0.20 
1 1 1 1   19 1  o 200.5999 2.629515  5626.496       147.3727 26.98514      166.5  5620.305       179.2657 5639.403       258.8409 200.4455 3.201033 200.6395 4.617487 -0.1940155     5.618523 0.15 
1 1 1 1   19 2  o 134.8179 1.520496  2539.885       57.27216 23.00644      87.4   2576.403       90.26525 2515.278       74.09717 135.7522 2.379923 134.1484 1.976993 1.603760       3.093952 0.09 
1 1 1 1   19 3  o 111.1986 1.524323  1727.936       47.35733 18.54920      11.6   1851.855       98.91737 1691.086       53.94094 115.0153 3.081040 110.0004 1.755147 5.014946       3.545892 0.06 
1 1 1 1   19 4  o 135.2637 1.709449  2557.091       64.60233 100.5583      -160.3 2713.712       135.4128 2510.940       73.50685 139.2423 3.480788 134.0275 1.963012 5.214813       3.996161 0.36 
1 1 1 1   19 5  o 175.5423 2.368599  4308.994       116.1673 136.9702      17.3   0.000000       0.000000 4308.994       116.1673 ?        ?        175.5423 2.368599 ?              ?        0.58 
1 1 1 1   19 6  o 119.8447 1.590765  2007.418       53.26424 40.48031      -138.0 2144.615       112.4264 1967.710       60.48297 123.7305 3.255052 118.6441 1.824636 5.086456       3.731575 0.16 
1 1 1 1   19 7  o 254.0490 2.789976  9031.831       198.0290 91.27084      155.7  9212.489       404.6611 8974.942       227.0776 255.8812 5.660336 253.1760 3.210265 2.705231       6.507319 0.64 
1 1 1 1   19 8  o 171.6342 2.027803  4119.405       97.23899 72.15466      25.4   4082.981       194.3655 4131.565       112.3036 170.6076 4.077651 171.8582 2.338904 -1.250641      4.700820 0.41 
1 1 1 1   19 9  o 122.3949 1.625963  2094.181       55.60127 127.7167      -174.4 1959.373       107.3565 2143.596       64.99776 118.2203 3.253411 123.8159 1.878933 -5.595612      3.757003 0.50 
1 1 1 1   19 10 o 85.51933 1.527434  1022.342       36.49536 26.89063      -2.1   1114.131       70.48795 988.7249       42.65818 89.15940 2.833274 84.09006 1.815712 5.069344       3.365153 0.09 
1 1 1 1   19 11 o 91.78091 1.421019  1177.487       36.43873 53.20377      155.3  1259.269       76.80325 1153.731       41.39417 94.77695 2.903880 90.84136 1.630965 3.935593       3.330551 0.18 
1 1 1 1   19 12 o 105.8391 2.268463  1567.498       67.07932 43.08541      -175.3 1535.224       90.11545 1607.602       100.4533 104.6237 3.086266 107.0241 3.363655 -2.400383      4.564999 0.17 
1 1 1 1   19 13 o 75.46471 1.173836  795.9418       24.74926 54.99991      -1.5   721.3405       37.15899 855.4203       33.17957 71.79107 1.854156 78.22067 1.518233 -6.429604      2.396440 0.15 
1 1 1 1   19 14 o 98.01472 1.293216  1342.909       35.41386 82.83880      -81.1  1332.193       55.27289 1350.370       46.12481 97.57659 2.027476 98.26465 1.680066 -0.6880569     2.633112 0.27 
1 1 1 1   19 15 o 79.07152 1.378224  874.1308       30.44743 34.60433      25.1   879.1218       41.26028 868.1633       45.11590 79.27010 1.862996 78.73532 2.052673 0.5347824      2.772043 0.09 
1 1 1 1   19 16 o 104.5608 1.528364  1529.027       44.64846 60.20910      153.5  1496.818       60.43177 1567.741       66.25401 103.4020 2.091826 105.8066 2.241241 -2.404617      3.065763 0.21 
1 1 1 1   19 17 o 87.31644 1.631388  1066.676       39.79826 17.46743      -114.2 985.9885       60.12189 1129.609       53.09694 83.81584 2.570451 89.80884 2.116117 -5.992996      3.329440 0.05 
1 1 1 1   19 18 f 42.54521 1.326178  253.3994       15.74464 17.92256      167.0  259.9861       20.74809 244.4568       24.17535 43.06363 1.727983 41.72132 2.080541 1.342312       2.704547 0.03 
1 1 1 1   19 19 o 81.97074 1.412322  940.1646       32.34473 41.14968      63.5   922.9776       43.29765 961.8672       48.65419 81.16355 1.909380 82.80302 2.104823 -1.639465      2.841832 0.13 
1 1 1 1   19 20 o 109.9441 1.884682  1695.003       57.89231 54.11802      -69.8  1644.065       65.52233 1876.300       123.6129 108.2136 2.167188 114.9232 3.855320 -6.709633      4.422691 0.24 
1 1 1 1   19 21 o 42.99171 1.357025  259.1312       16.27943 28.56401      178.9  248.7079       21.37061 273.5424       25.12836 42.05571 1.823115 44.07264 2.046310 -2.016933      2.740645 0.06 
1 1 1 1   19 22 o 38.21500 1.443222  205.0651       15.38142 22.42658      113.9  214.9065       20.15943 191.3539       23.79511 39.05832 1.852651 36.75948 2.328874 2.298843       2.975898 0.05 
1 1 1 1   19 23 o 30.17413 1.882194  128.7041       15.78853 25.92194      -53.6  129.6700       26.95336 128.1995       19.48058 29.93707 3.275920 30.01855 2.341247 -0.8148956E-01 4.026548 0.05 
1 1 1 1   19 24 o 21.36205 1.760837  64.76286       10.41604 31.26580      122.4  76.32545       15.15576 54.41269       14.33915 23.06209 2.386616 19.34459 2.728810 3.717501       3.625236 0.04 
1 1 1 1   19 25 o 30.78724 1.578446  134.0449       13.53192 17.81473      -55.8  142.3558       19.39450 126.1612       18.88953 31.54723 2.214492 29.66309 2.297149 1.884142       3.190747 0.04 
1 1 1 1   19 26 o 18.78047 2.136923  50.98835       11.01340 5.235662      38.3   53.79405       15.64290 48.23063       15.50858 18.98336 3.052892 17.89125 3.220998 1.092106       4.437902 0.01 
1 1 1 1   19 27 o 26.18376 2.322377  99.67327       16.81327 30.08294      174.8  123.4883       19.03137 14.99894       35.88559 29.14739 2.357095 13.23845 5.607887 15.90895       6.083116 0.06 
1 1 1 1   19 28 o 17.74036 2.742647  47.37169       13.15582 8.777932      126.1  44.61106       23.65310 48.60824       15.83037 16.19128 4.849540 17.69479 3.324122 -1.503510      5.879441 0.01 
1 1 1 1   19 29 o 29.14983 2.369142  125.3556       19.12849 16.44975      -2.1   73.56242       27.55417 173.5363       26.57588 20.55009 4.873446 33.95789 2.826761 -13.40779      5.633920 0.04 
1 1 1 1   19 30 o 20.41047 4.140940  69.74297       22.80534 10.17110      50.2   0.000000       0.000000 69.74297       22.80534 ?        ?        20.41047 4.140940 ?              ?        0.02 
1 1 1 1   19 31 o 24.29772 3.872760  97.24294       25.40857 5.354496      -71.7  0.000000       0.000000 97.24294       25.40857 ?        ?        24.29772 3.872760 ?              ?        0.01 
1 1 1 1   20 0  o 308.4024 4.683947  13342.70       403.5902 130.0421      -58.7  13342.70       403.5902 0.000000       0.000000 308.4024 4.683947 ?        ?        ?              ?        0.77 
1 1 1 1   20 1  o 90.50748 1.634865  1144.924       41.34063 121.4587      93.2   0.000000       0.000000 1144.924       41.34063 ?        ?        90.50748 1.634865 ?              ?        0.33 
1 1 1 1   20 2  o 120.3248 1.416031  2023.331       47.60347 54.42263      176.7  1981.479       72.92359 2054.409       62.83933 119.0401 2.192624 121.2277 1.855320 -2.187630      2.872249 0.23 
1 1 1 1   20 3  o 117.1685 1.571521  1918.812       51.44485 25.44081      -123.6 2003.296       105.5666 1892.500       58.91378 119.5823 3.162499 116.3522 1.812305 3.230042       3.644976 0.11 
1 1 1 1   20 4  o 100.6030 1.455676  1414.532       40.91536 62.09968      -6.1   1359.530       79.59341 1434.287       47.70037 98.51490 2.894914 101.2946 1.685483 -2.779747      3.349833 0.23 
1 1 1 1   20 5  o 97.39451 1.682727  1326.027       45.78876 79.32814      -7.4   1314.651       77.88053 1332.036       56.60569 96.86820 2.880844 97.59723 2.075926 -0.7290268     3.550877 0.28 
1 1 1 1   20 6  o 184.3688 2.482297  4756.199       127.8651 22.25409      -146.8 4665.446       217.3454 4804.233       158.1236 182.3129 4.266997 185.2202 3.055608 -2.907318      5.248238 0.16 
1 1 1 1   20 7  o 132.6400 1.952766  2460.293       72.36617 51.04460      67.3   0.000000       0.000000 2460.293       72.36617 ?        ?        132.6400 1.952766 ?              ?        0.25 
1 1 1 1   20 8  o 83.13569 1.349024  966.0156       31.33416 48.09904      -54.4  899.8600       61.51941 989.1900       36.41108 80.12504 2.752189 84.11993 1.549258 -3.994888      3.158282 0.15 
1 1 1 1   20 9  o 104.5247 1.490692  1527.270       43.53289 4.792476      122.8  1536.752       88.77330 1524.268       49.95127 104.6920 3.038210 104.4105 1.712347 0.2815247      3.487528 0.02 
1 1 1 1   20 10 o 138.0753 2.564243  2669.020       98.92046 19.26059      -134.9 2719.441       138.3718 2616.316       141.4689 139.1890 3.561136 136.4940 3.713131 2.695038       5.144806 0.11 
1 1 1 1   20 11 o 21.21283 1.502572  63.22516       8.847589 8.912962      -7.1   98.78981       22.69719 56.85275       9.607595 26.36260 3.143430 20.08916 1.728548 6.273445       3.587344 0.01 
1 1 1 1   20 12 o 124.6033 1.863554  2171.730       64.87575 29.50305      -93.5  2129.338       115.0527 2191.493       78.55558 123.1579 3.346774 125.1320 2.246973 -1.974037      4.031102 0.14 
1 1 1 1   20 13 o 95.69295 1.453974  1280.313       38.87294 32.28221      16.8   1172.186       76.21127 1318.336       45.19406 91.38750 2.988864 97.09041 1.666074 -5.702904      3.421857 0.11 
1 1 1 1   20 14 o 83.76627 1.381003  981.0529       32.32026 24.32127      -30.9  927.3600       65.12608 998.5977       37.22815 81.27557 2.872549 84.50095 1.576881 -3.225380      3.276903 0.07 
1 1 1 1   20 15 o 88.25510 1.822969  1089.919       44.95004 40.22718      97.6   0.000000       0.000000 1089.919       44.95004 ?        ?        88.25510 1.822969 ?              ?        0.12 
1 1 1 1   20 16 o 64.23203 1.321548  576.9393       23.71622 104.3160      -1.1   586.1000       31.93027 565.6667       35.42017 64.68972 1.768333 63.52836 1.998079 1.161362       2.668205 0.23 
1 1 1 1   20 17 o 38.47810 1.306843  207.3007       14.02869 33.30975      169.3  208.8272       18.52895 205.2504       21.47448 38.58730 1.723028 38.22651 2.017847 0.3607903      2.653400 0.05 
1 1 1 1   20 18 o 11.53821 2.264112  19.31902       7.037951 54.63032      17.9   12.55832       9.096462 29.40175       11.10876 9.538632 3.034247 14.20528 2.897304 -4.666647      4.195357 0.03 
1 1 1 1   20 19 f 29.74696 1.723449  124.4103       14.26226 45.20774      -159.5 123.6857       14.87062 132.7255       50.37834 29.65088 1.803598 29.70651 6.267301 -0.5563545E-01 6.521659 0.06 
1 1 1 1   20 20 o 27.84159 1.381711  108.8378       10.71428 47.12963      131.9  93.76004       13.90198 130.8957       16.81472 25.76714 1.945449 30.46346 1.986437 -4.696320      2.780414 0.07 
1 1 1 1   20 21 o 44.71333 1.306080  280.3683       16.29865 55.72992      -31.9  273.4900       21.46556 289.7325       25.04601 44.09402 1.745867 45.34206 1.981877 -1.248043      2.641191 0.14 
1 1 1 1   20 22 o 77.08122 1.700024  835.2847       36.61124 22.26152      158.8  796.1623       60.97933 857.3355       45.78071 74.73805 2.925971 77.93338 2.104485 -3.195328      3.604187 0.10 
1 1 1 1   20 23 o 25.26848 1.546633  90.12380       10.86655 12.13731      140.4  89.09217       14.26107 91.55198       16.77951 25.02382 2.057971 25.28710 2.403911 -0.2632713     3.164496 0.02 
1 1 1 1   20 24 o 19.47973 1.834227  54.11742       9.865179 13.05610      -62.0  48.26585       13.28068 61.32111       14.73539 18.16618 2.698513 20.53941 2.627931 -2.373226      3.766695 0.02 
1 1 1 1   20 25 o 41.73961 1.397173  245.9185       16.27035 17.83840      37.9   215.9926       21.53735 285.7014       24.83233 38.90694 1.987908 44.75900 1.990739 -5.852055      2.813329 0.05 
1 1 1 1   20 26 o 44.28098 1.746602  279.2048       21.56598 25.19489      -65.3  284.6326       24.06297 257.0483       48.61719 44.61429 1.935077 40.54758 4.359972 4.066715       4.770103 0.09 
1 1 1 1   20 27 o 8.599527 3.206341  9.131193       10.32487 16.83612      126.4  -2.927601      18.02749 15.01754       12.59523 8.495059 3.778570 10.24464 3.577391 -1.749578      5.203394 0.01 
1 1 1 1   20 28 o 23.30627 3.703710  86.07108       23.31088 18.29355      115.3  86.07108       23.31088 0.000000       0.000000 23.30627 3.703710 ?        ?        ?              ?        0.04 
1 1 1 1   20 29 o 32.47976 2.929574  160.8366       26.29902 19.55696      -21.7  0.000000       0.000000 160.8366       26.29902 ?        ?        32.47976 2.929574 ?              ?        0.05 
1 1 1 1   20 30 o 18.21264 4.196220  56.90966       20.91285 12.38984      -126.9 0.000000       0.000000 56.90966       20.91285 ?        ?        18.21264 4.196220 ?              ?        0.02 
1 1 1 1   21 0  o 163.6103 1.752872  3742.448       80.12568 46.70639      156.7  4176.629       136.8199 3515.814       98.84989 172.7270 2.835164 158.5389 2.231667 14.18806       3.608115 0.29 
1 1 1 1   21 1  o 240.1819 2.374165  8070.780       159.3170 102.6914      8.4    8357.576       259.1372 7896.506       202.0034 244.1256 3.799317 237.4595 3.044797 6.666153       4.868840 0.70 
1 1 1 1   21 2  o 70.01252 1.796193  685.8038       35.10595 48.86303      -118.5 0.000000       0.000000 685.8038       35.10595 ?        ?        70.01252 1.796193 ?              ?        0.14 
1 1 1 1   21 3  o 159.6588 2.221060  3565.869       99.07500 25.71374      138.9  3735.412       177.2500 3488.829       119.4830 163.1785 3.887877 157.8717 2.708888 5.306793       4.738529 0.16 
1 1 1 1   21 4  f 123.4786 1.622613  2131.529       55.97800 25.81868      -16.9  2062.498       108.9358 2156.296       65.25211 121.2865 3.217593 124.1778 1.880787 -2.891296      3.726964 0.13 
1 1 1 1   21 5  o 142.7017 1.778327  2847.365       70.90086 66.65631      -144.5 3003.990       147.9464 2800.669       80.78143 146.3604 3.618012 141.5056 2.043276 4.854767       4.155116 0.36 
1 1 1 1   21 6  f 119.9879 1.599462  2012.766       53.61941 39.51149      82.6   2104.511       110.9194 1984.788       61.25171 122.5014 3.243679 119.1360 1.840197 3.365341       3.729313 0.19 
1 1 1 1   21 7  o 70.86024 1.289314  701.8067       25.52537 55.75223      -35.7  735.2422       52.73806 691.5780       29.16964 72.42204 2.610680 70.33585 1.484375 2.086189       3.003168 0.16 
1 1 1 1   21 8  o 48.45202 1.406811  328.4432       19.02386 38.89261      -143.1 0.000000       0.000000 328.4432       19.02386 ?        ?        48.45202 1.406811 ?              ?        0.08 
1 1 1 1   21 9  o 97.76603 2.176437  1337.473       59.44904 105.2210      61.7   1331.457       80.16661 1344.825       88.61391 97.43357 2.948316 97.88098 3.244841 -0.4474106     4.384240 0.39 
1 1 1 1   21 10 o 82.44125 1.367831  950.1130       31.50561 40.20982      -96.1  901.7698       62.14892 966.8334       36.55016 80.18077 2.778493 83.15406 1.573240 -2.973289      3.192978 0.13 
1 1 1 1   21 11 o 49.93147 1.278507  348.7377       17.82095 48.93929      163.6  322.1698       36.33025 357.1559       20.45032 47.87480 2.727414 50.52153 1.450315 -2.646732      3.089045 0.09 
1 1 1 1   21 12 o 128.3404 1.957530  2304.806       70.19122 54.43734      -80.4  0.000000       0.000000 2304.806       70.19122 ?        ?        128.3404 1.957530 ?              ?        0.26 
1 1 1 1   21 13 o 78.26905 2.821213  860.1379       61.59221 59.59337      144.4  860.1379       61.59221 0.000000       0.000000 78.26905 2.821213 ?        ?        ?              ?        0.17 
1 1 1 1   21 14 o 46.66849 2.401158  305.9924       31.20274 54.32072      -83.3  318.5413       36.67344 273.0900       59.38325 47.57418 2.771110 43.65786 4.956045 3.916317       5.678154 0.09 
1 1 1 1   21 15 o 50.47265 2.353317  357.8477       33.09407 46.69498      -152.3 369.3398       39.98753 332.8642       58.95928 51.21976 2.805028 48.33192 4.414938 2.887844       5.230665 0.09 
1 1 1 1   21 16 o 56.46614 2.343274  447.8578       36.88733 26.14629      54.4   455.2773       44.59700 431.7877       65.63386 56.86418 2.815847 55.08444 4.298713 1.779736       5.138864 0.06 
1 1 1 1   21 17 o 45.86300 2.541326  296.3109       32.43638 42.19081      -24.6  323.3156       39.46064 240.0518       56.95619 47.84330 2.966702 40.71258 5.120256 7.130722       5.917630 0.08 
1 1 1 1   21 18 o 21.97295 1.763612  68.09895       10.73601 48.55563      165.2  68.52248       11.01719 60.11798       47.82503 22.03658 1.805245 20.72184 6.979364 1.314741       7.209053 0.05 
1 1 1 1   21 19 o 8.143860 2.183014  9.645736       5.067916 24.43180      21.1   7.729290       7.024621 11.72597       7.318649 7.763623 2.673730 9.058105 2.693874 -1.294482      3.795496 0.01 
1 1 1 1   21 20 o 31.84183 1.433025  142.4311       12.71594 47.73537      -143.6 143.3245       18.56362 141.6413       17.45376 31.84087 2.098431 31.67275 1.982328 0.1681137      2.886700 0.09 
1 1 1 1   21 21 o 25.59888 1.857061  92.69666       13.19152 22.71205      -140.5 62.77250       25.98101 103.0905       15.31206 20.34733 4.669386 26.96834 2.047511 -6.621012      5.098575 0.04 
1 1 1 1   21 22 o 22.77941 1.430800  73.17310       9.060101 29.12844      30.0   63.31286       12.05203 85.98664       13.73888 21.06806 2.074382 24.59456 2.017116 -3.526499      2.893410 0.04 
1 1 1 1   21 23 o 11.78021 2.798898  20.68827       9.074957 17.76580      -144.0 23.87904       9.298753 -43.21696      41.61455 12.68314 2.706625 10.68754 5.085717 1.995595       5.761106 0.01 
1 1 1 1   21 24 o 13.43336 2.151712  26.34319       7.803201 11.40361      89.3   20.47735       10.25935 34.39406       12.01921 11.64631 3.098888 15.15899 2.944032 -3.512683      4.274393 0.01 
1 1 1 1   21 25 o 31.88221 1.974268  145.6267       17.49965 1.147314      -23.2  145.6267       17.49965 0.000000       0.000000 31.88221 1.974268 ?        ?        ?              ?        0.00 
1 1 1 1   21 27 o 20.34888 2.204529  60.80970       12.33340 28.45320      105.3  25.74303       19.24968 85.22903       16.06360 12.73057 4.424006 24.00935 2.428038 -11.27877      5.046504 0.05 
1 1 1 1   21 29 o 17.73654 3.992486  53.05202       19.30580 17.25102      -69.3  0.000000       0.000000 53.05202       19.30580 ?        ?        17.73654 3.992486 ?              ?        0.03 
1 1 1 1   22 0  o 123.9938 1.457182  2149.172       50.48061 26.84473      -130.8 2133.299       77.23194 2161.012       66.70097 123.4790 2.238685 124.3043 1.920592 -0.8253174     2.949642 0.14 
1 1 1 1   22 1  o 27.83600 1.253517  108.5146       9.723716 55.41058      -53.3  138.0126       12.97029 70.65990       14.69311 31.38592 1.483319 22.34339 2.390837 9.042532       2.813599 0.07 
1 1 1 1   22 2  o 107.9184 1.759344  1628.545       53.04651 111.0616      81.1   0.000000       0.000000 1628.545       53.04651 ?        ?        107.9184 1.759344 ?              ?        0.45 
1 1 1 1   22 3  f 104.7272 1.687941  1533.564       49.38868 25.57588      -89.0  1535.033       86.03320 1532.842       60.31766 104.6372 2.945790 104.6786 2.062413 -0.4148102E-01 3.596001 0.11 
1 1 1 1   22 4  o 79.17866 1.340061  876.3110       29.64447 13.39155      -167.6 874.2698       58.10344 877.0294       34.46811 78.97453 2.637020 79.20274 1.557637 -0.2282104     3.062696 0.04 
1 1 1 1   22 5  o 39.68226 1.280954  220.3294       14.18311 54.79416      91.9   231.6490       27.59871 216.2670       16.53337 40.60650 2.443977 39.30198 1.508493 1.304520       2.872033 0.09 
1 1 1 1   22 6  o 120.1913 1.605702  2019.889       53.91986 35.42592      -104.3 2129.338       111.8393 1986.745       61.54493 123.1861 3.252386 119.1832 1.848274 4.002815       3.740873 0.18 
1 1 1 1   22 7  o 43.43650 1.268769  263.9489       15.38093 67.98078      0.3    275.9545       31.28621 260.1224       17.66278 44.32053 2.537205 43.10953 1.468621 1.211002       2.931596 0.13 
1 1 1 1   22 8  o 119.7506 1.829886  2005.865       61.22270 24.60076      -83.3  2643.052       132.3342 1832.348       69.05741 137.1892 3.455310 114.4246 2.160131 22.76463       4.074965 0.12 
1 1 1 1   22 9  o 128.6511 1.680183  2314.790       60.39221 57.35533      142.4  2222.914       117.8694 2347.494       70.32430 125.8102 3.356311 129.5314 1.943209 -3.721184      3.878258 0.29 
1 1 1 1   22 10 o 29.24252 1.585914  119.9387       12.90853 20.73654      -128.8 0.000000       0.000000 119.9387       12.90853 ?        ?        29.24252 1.585914 ?              ?        0.02 
1 1 1 1   22 11 o 30.41673 1.402578  129.6370       11.88721 44.31359      76.9   147.3922       25.56375 124.7387       13.42718 32.29467 2.862866 29.81992 1.617695 2.474756       3.288304 0.05 
1 1 1 1   22 12 o 34.22054 2.544830  165.0354       24.15664 50.64858      -86.9  182.4928       28.73880 123.0051       44.59237 35.95211 2.885308 28.94508 5.717003 7.007029       6.403837 0.07 
1 1 1 1   22 13 o 39.52135 2.469053  219.8093       27.12676 8.485477      134.1  218.4720       31.14664 224.0102       55.20363 39.35209 2.852268 39.42916 5.132898 -0.7706833E-01 5.872144 0.01 
1 1 1 1   22 14 f 82.05392 2.275820  944.4207       52.12288 47.81837      151.3  885.1552       63.97616 1061.422       89.89034 79.33464 2.891155 86.70171 3.719510 -7.367073      4.711001 0.15 
1 1 1 1   22 15 o 141.2536 3.675431  2816.837       144.9271 34.08218      -47.2  2816.837       144.9271 0.000000       0.000000 141.2536 3.675431 ?        ?        ?              ?        0.20 
1 1 1 1   22 16 o 73.28287 2.325548  754.5181       47.55415 32.30273      -50.4  807.6206       60.06729 665.3464       77.83841 75.71461 2.844595 68.39639 4.092043 7.318230       4.983627 0.11 
1 1 1 1   22 17 o 32.93914 2.769374  153.8901       25.25038 28.05335      167.2  155.1457       28.91376 149.8557       51.82936 32.99654 3.175524 31.63860 6.084296 1.357937       6.863134 0.04 
1 1 1 1   22 18 o 22.51739 3.587222  73.79875       21.81119 36.97868      -86.7  72.83672       24.44608 77.55373       48.29676 22.24576 4.083690 22.66547 6.959463 -0.4197140     8.069117 0.05 
1 1 1 1   22 19 o 59.29618 2.286392  496.4318       37.80714 32.84921      122.0  483.5411       45.89619 523.6452       66.68531 58.35803 2.823291 60.26414 3.982927 -1.906116      4.882078 0.12 
1 1 1 1   22 20 o 38.71313 1.602917  210.8874       17.29975 21.09185      -12.0  153.0641       30.48322 238.3587       21.01111 32.52969 3.404413 41.11688 1.833631 -8.587189      3.866811 0.05 
1 1 1 1   22 21 o 40.86142 1.644939  235.3183       18.74069 17.30690      -98.2  235.3183       18.74069 0.000000       0.000000 40.86142 1.644939 ?        ?        ?              ?        0.05 
1 1 1 1   22 22 o 30.66176 1.314918  132.3601       11.23818 11.25671      58.4   115.5574       14.88616 154.6277       17.13682 28.52758 1.878146 33.02040 1.865118 -4.492819      2.646903 0.03 
1 1 1 1   22 23 o 17.37289 1.608769  42.99938       7.719976 17.58347      80.5   27.84422       10.48669 60.93007       11.40662 13.64023 2.843995 20.60846 2.006448 -6.968229      3.480537 0.02 
1 1 1 1   22 24 o 28.20451 1.827491  113.6220       14.32321 25.19419      -132.9 120.2026       15.26941 65.40791       41.33129 28.98905 1.895687 19.30176 6.488182 9.687290       6.759448 0.06 
1 1 1 1   22 25 o 10.28395 3.153529  15.95442       9.920648 12.82643      -78.0  15.22613       10.43349 22.82115       32.03708 10.12125 3.252778 13.51804 5.469671 -3.396793      6.363793 0.01 
1 1 1 1   22 26 o 16.27107 2.385214  39.41511       10.52127 11.83371      -138.1 15.69599       15.92962 57.76903       14.01266 10.67690 3.982288 19.64270 2.618506 -8.965798      4.766046 0.02 
1 1 1 1   22 27 o 9.587757 3.662306  11.88610       13.65664 6.832217      37.1   0.000000       0.000000 11.88610       13.65664 ?        ?        9.587757 3.662306 ?              ?        0.01 
1 1 1 1   22 28 f 27.42921 2.812178  114.9651       21.24616 17.40849      41.1   0.000000       0.000000 114.9651       21.24616 ?        ?        27.42921 2.812178 ?              ?        0.04 
1 1 1 1   22 29 o 19.70102 3.485110  63.19263       18.48128 23.53845      -105.6 0.000000       0.000000 63.19263       18.48128 ?        ?        19.70102 3.485110 ?              ?        0.04 
1 1 1 1   23 0  o 88.15128 1.662446  1086.641       40.94370 67.40743      22.0   0.000000       0.000000 1086.641       40.94370 ?        ?        88.15128 1.662446 ?              ?        0.27 
1 1 1 1   23 1  o 73.84641 1.174643  762.1913       24.23517 36.53806      85.4   850.4251       37.81061 700.6650       31.57380 77.97993 1.735481 70.78768 1.596461 7.192253       2.358089 0.12 
1 1 1 1   23 2  f 74.45132 1.165446  774.7254       24.24239 69.98325      175.2  876.9861       38.49744 707.5288       31.20694 79.18784 1.740053 71.13447 1.570219 8.053368       2.343795 0.23 
1 1 1 1   23 3  o 70.27374 1.308787  690.3203       25.69643 40.13962      28.8   740.9714       51.08363 673.1620       29.73191 72.69876 2.518840 69.38644 1.533689 3.312317       2.949026 0.13 
1 1 1 1   23 4  o 42.88345 1.285679  257.2945       15.38659 16.34807      -36.0  349.8607       31.13324 227.3780       17.69920 49.94594 2.236745 40.29420 1.575208 9.651745       2.735747 0.03 
1 1 1 1   23 5  o 127.2369 1.888517  2264.801       67.13435 74.61369      -172.2 2352.775       120.7769 2225.466       80.76023 129.4445 3.342360 126.0844 2.292585 3.360077       4.053062 0.38 
1 1 1 1   23 6  o 74.05445 2.003102  767.9298       41.40626 103.5852      -114.5 799.2178       54.89916 726.6484       63.05995 75.48737 2.606951 71.90714 3.146469 3.580231       4.086130 0.31 
1 1 1 1   23 7  o 101.6583 1.480152  1445.038       42.03975 98.40716      75.0   1552.984       87.61681 1412.755       47.91563 105.1922 2.984228 100.5007 1.706465 4.691589       3.437679 0.38 
1 1 1 1   23 8  f 164.9557 1.983001  3807.977       91.39053 15.92161      -175.7 3733.503       179.8038 3833.919       106.1209 162.9020 3.950586 165.4663 2.295518 -2.564270      4.569085 0.11 
1 1 1 1   23 9  o 35.62683 1.320655  177.7042       13.12276 8.876483      46.1   161.1040       26.41319 183.1446       15.12100 33.77772 2.824691 36.15742 1.500087 -2.379696      3.198303 0.01 
1 1 1 1   23 10 o 32.99293 1.389867  152.4850       12.78295 31.42336      -112.1 205.2949       27.52295 137.9601       14.43421 38.18113 2.595524 31.36011 1.653262 6.821020       3.077340 0.04 
1 1 1 1   23 11 o 103.6139 1.752079  1502.366       50.72040 34.16839      144.6  0.000000       0.000000 1502.366       50.72040 ?        ?        103.6139 1.752079 ?              ?        0.14 
1 1 1 1   23 12 o 27.76885 3.073662  109.6653       23.44775 57.53705      82.1   115.6526       27.12655 91.97211       46.63136 28.45642 3.484585 24.87569 6.601067 3.580729       7.464343 0.07 
1 1 1 1   23 13 o 12.22030 4.535578  16.42932       20.61506 31.49648      -13.1  16.42932       20.61506 0.000000       0.000000 12.22030 4.535578 ?        ?        ?              ?        0.01 
1 1 1 1   23 14 o 51.61308 2.359166  374.5612       33.92963 54.99912      -177.4 395.5030       40.68780 326.7531       61.47644 52.97741 2.758425 47.73356 4.669370 5.243851       5.423276 0.13 
1 1 1 1   23 15 o 33.79281 2.807760  161.7910       26.26986 33.24672      87.5   151.1161       30.11744 195.7463       53.71450 32.55016 3.359955 36.56880 5.421318 -4.018646      6.378086 0.05 
1 1 1 1   23 16 o 36.36354 3.166166  188.2411       31.84662 26.55084      -122.4 188.2411       31.84662 0.000000       0.000000 36.36354 3.166166 ?        ?        ?              ?        0.05 
1 1 1 1   23 17 o 16.08819 4.444391  38.37565       20.63813 2.221673      111.5  39.37843       22.33616 32.52253       53.96362 16.31707 4.665401 18.18178 7.184771 -1.864716      8.566615 0.00 
1 1 1 1   23 18 o 24.49332 3.229760  86.78761       21.56377 13.62300      57.8   79.94088       24.05893 114.7551       48.62522 23.33199 3.823028 27.13168 6.500031 -3.799694      7.540951 0.02 
1 1 1 1   23 19 o 27.24933 3.035525  107.0825       22.71812 20.80365      -39.0  120.6370       25.86108 61.26382       47.54720 28.87465 3.262759 20.28114 6.957179 8.593512       7.684266 0.04 
1 1 1 1   23 20 o 31.20053 2.864805  140.1318       24.69432 13.36458      95.6   161.6005       28.37577 73.12318       50.13147 33.45243 3.070263 21.48020 7.144276 11.97223       7.776065 0.03 
1 1 1 1   23 21 o 32.28428 2.792527  150.5769       24.94091 39.47474      102.8  127.4929       28.18330 233.9407       53.55812 29.40899 3.498549 39.00082 5.032373 -9.591829      6.128999 0.10 
1 1 1 1   23 22 o 38.17305 2.612408  210.5947       27.69382 11.71514      -104.4 226.1109       33.66577 178.1196       48.70481 39.30304 3.090705 33.34348 5.413688 5.959560       6.233817 0.04 
1 1 1 1   23 24 o 18.07540 1.344036  46.43346       6.738924 20.61835      -3.7   37.26012       8.746216 59.83587       10.57178 16.00694 1.999160 20.37876 1.877880 -4.371820      2.742822 0.03 
1 1 1 1   23 25 o 24.33813 2.029162  86.04099       13.67253 13.09124      -148.4 0.000000       0.000000 86.04099       13.67253 ?        ?        24.33813 2.029162 ?              ?        0.03 
1 1 1 1   23 27 o 34.35998 2.453871  176.4772       23.40170 21.99094      7.3    0.000000       0.000000 176.4772       23.40170 ?        ?        34.35998 2.453871 ?              ?        0.07 
1 1 1 1   23 28 o 16.26345 3.540585  43.75169       15.63048 15.12162      -148.5 0.000000       0.000000 43.75169       15.63048 ?        ?        16.26345 3.540585 ?              ?        0.02 
1 1 1 1   24 0  o 25.26037 2.115803  89.93336       14.79520 47.72300      -46.5  0.000000       0.000000 89.93336       14.79520 ?        ?        25.26037 2.115803 ?              ?        0.05 
1 1 1 1   24 1  o 109.8923 1.540316  1688.749       47.29204 53.70482      52.6   1642.932       88.05242 1707.323       56.06476 108.2082 2.915186 110.4727 1.816453 -2.264534      3.434794 0.26 
1 1 1 1   24 2  o 99.85700 1.312341  1394.014       36.61307 12.41884      -49.1  1707.226       63.44656 1237.637       44.83077 110.4463 2.056110 94.06498 1.705836 16.38129       2.671603 0.06 
1 1 1 1   24 3  o 132.4760 1.711220  2454.852       63.33644 28.79596      64.1   2694.615       133.8502 2385.678       71.89472 138.5146 3.458699 130.5682 1.970828 7.946365       3.980800 0.17 
1 1 1 1   24 4  o 121.2415 1.622931  2055.926       54.97461 48.01624      -78.0  2133.157       111.3532 2031.035       63.21575 123.2349 3.236939 120.4807 1.878006 2.754150       3.742283 0.25 
1 1 1 1   24 5  o 83.81761 2.052479  983.3734       48.06455 27.35088      -139.4 1040.415       65.20970 915.5198       71.12150 86.10782 2.713948 80.70301 3.160391 5.404808       4.165763 0.10 
1 1 1 1   24 6  o 23.53975 1.662861  77.89825       10.86588 57.33163      -0.5   111.1839       20.06094 64.07862       12.92620 28.04743 2.589257 21.27865 2.206262 6.768780       3.401741 0.06 
1 1 1 1   24 7  o 25.22000 1.516671  89.27859       10.63741 9.284074      -8.5   118.1544       21.38748 79.78771       12.26157 28.90682 2.678652 23.80567 1.858262 5.101156       3.260109 0.01 
1 1 1 1   24 8  o 93.56680 1.438373  1224.378       37.60142 42.79215      168.6  1300.519       77.40704 1200.863       43.01775 96.22585 2.882489 92.64638 1.661914 3.579475       3.327266 0.17 
1 1 1 1   24 9  o 9.193500 2.776065  11.93672       7.727724 51.27988      -48.6  12.54113       17.17272 11.78325       8.653389 10.97640 4.126341 9.267000 2.960720 1.709399       5.078637 0.02 
1 1 1 1   24 10 o 87.33411 1.647479  1067.346       40.19895 21.06063      121.2  0.000000       0.000000 1067.346       40.19895 ?        ?        87.33411 1.647479 ?              ?        0.08 
1 1 1 1   24 11 o 32.91639 1.460324  151.8811       13.39645 5.431462      175.3  203.7671       29.24681 138.1046       15.07035 37.99041 2.774587 31.36229 1.726568 6.628126       3.267931 0.01 
1 1 1 1   24 12 o 33.63885 2.841424  160.1589       26.45522 17.95837      -18.8  192.1178       29.91769 45.56592       56.65145 36.85009 2.929994 20.01562 7.500900 16.83447       8.052849 0.03 
1 1 1 1   24 13 o 67.46326 3.830539  646.0583       71.90346 21.13024      149.1  0.000000       0.000000 646.0583       71.90346 ?        ?        67.46326 3.830539 ?              ?        0.07 
1 1 1 1   24 14 o 59.97047 2.299361  505.8992       38.45475 47.38565      42.1   521.3536       46.89709 474.1835       67.18282 60.78736 2.768620 57.58976 4.204405 3.197609       5.034112 0.14 
1 1 1 1   24 15 o 55.83372 2.356021  439.3400       36.66988 21.32523      -113.7 487.3605       45.00702 344.5135       63.24579 58.71950 2.751035 48.77025 4.699712 9.949249       5.445685 0.06 
1 1 1 1   24 16 o 63.06498 2.311448  561.0947       40.65817 15.03006      -151.4 595.2597       50.22602 496.1453       69.25089 64.81876 2.779892 58.60683 4.258328 6.211933       5.085387 0.06 
1 1 1 1   24 17 o 55.71588 2.350722  439.0704       36.51020 39.60135      37.7   445.1557       43.74673 425.1037       66.27552 55.95503 2.807276 53.97929 4.433599 1.975742       5.247628 0.14 
1 1 1 1   24 18 o 26.38531 3.451833  101.5016       24.83659 14.54532      -120.4 101.5016       24.83659 0.000000       0.000000 26.38531 3.451833 ?        ?        ?              ?        0.03 
1 1 1 1   24 19 o 30.08292 2.759889  130.1657       22.93825 13.10774      -4.9   129.8419       25.67542 131.4460       51.05610 29.92856 3.116164 28.51585 6.546949 1.412716       7.250726 0.03 
1 1 1 1   24 20 o 12.00433 4.158576  19.87826       17.00292 26.47709      90.5   31.24302       18.47684 -42.94960      43.44337 14.34971 4.283406 10.98898 5.219740 3.360731       6.752277 0.02 
1 1 1 1   24 21 o 54.27034 2.417017  422.9838       36.55629 32.50438      -148.1 513.9056       47.21054 286.8399       57.77018 59.51954 2.847278 42.86503 4.912454 16.65451       5.677957 0.15 
1 1 1 1   24 22 o 21.43873 3.567960  70.21937       20.62044 9.992468      -72.8  66.42006       23.49910 82.93914       42.99705 20.49351 4.243942 21.45522 6.562529 -0.9617157     7.815230 0.02 
1 1 1 1   24 23 o 31.41267 2.861456  146.3943       24.83786 16.11715      22.8   196.3192       31.30260 61.53118       40.81137 36.21298 3.124419 18.38489 6.438148 17.82808       7.156238 0.05 
1 1 1 1   24 24 o 10.46273 4.828452  -11.10693      32.91479 7.437578      109.3  0.000000       0.000000 -11.10693      32.91479 ?        ?        10.46273 4.828452 ?              ?        0.01 
1 1 1 1   24 25 o 17.78656 1.920357  46.21994       9.391886 14.83502      -175.2 0.000000       0.000000 46.21994       9.391886 ?        ?        17.78656 1.920357 ?              ?        0.02 
1 1 1 1   24 26 o 9.962603 2.863109  15.56231       8.391491 10.48586      -63.8  0.000000       0.000000 15.56231       8.391491 ?        ?        9.962603 2.863109 ?              ?        0.01 
1 1 1 1   24 27 o 28.77538 2.271640  123.6162       18.11494 11.93565      138.1  0.000000       0.000000 123.6162       18.11494 ?        ?        28.77538 2.271640 ?              ?        0.03 
1 1 1 1   25 0  f 74.63792 1.134938  778.7372       23.66695 60.82162      -11.5  890.5658       38.71550 712.0135       29.90533 79.78143 1.736890 71.35090 1.500163 8.430534       2.295054 0.21 
1 1 1 1   25 1  o 132.0600 1.521982  2439.211       56.15539 65.81226      177.5  2515.210       88.33310 2387.664       72.74794 133.9876 2.359652 130.6005 1.993724 3.387146       3.089157 0.37 
1 1 1 1   25 2  o 157.2882 1.707621  3461.330       75.04099 42.27789      17.3   3623.339       121.0333 3360.164       95.64241 160.7425 2.695027 154.8920 2.210093 5.850494       3.485353 0.29 
1 1 1 1   25 3  o 81.89066 3.110968  943.0197       71.04773 19.53021      -156.4 0.000000       0.000000 943.0197       71.04773 ?        ?        81.89066 3.110968 ?              ?        0.07 
1 1 1 1   25 4  f 43.28157 1.345893  262.2036       16.25535 18.11102      -157.6 297.9163       30.19003 247.6230       19.29034 46.05039 2.354307 42.03880 1.645578 4.011593       2.872401 0.04 
1 1 1 1   25 5  o 77.30959 1.366536  835.8167       29.51654 109.6399      86.6   887.8289       58.46975 818.0288       34.19329 79.52040 2.635374 76.46735 1.600494 3.053047       3.083306 0.36 
1 1 1 1   25 6  o 161.0589 1.956519  3632.005       88.03992 8.183118      -88.2  3731.593       179.0559 3600.253       101.1057 162.6839 3.939429 160.2925 2.257625 2.391418       4.540482 0.06 
1 1 1 1   25 7  o 82.13477 1.404319  943.5814       32.22578 25.41328      -8.4   927.7420       62.27839 949.3732       37.65948 81.25294 2.747341 82.36799 1.636459 -1.115051      3.197793 0.09 
1 1 1 1   25 8  o 58.52956 1.412142  479.2050       23.09215 24.31807      -49.1  533.1938       43.69468 458.2822       27.20115 61.59299 2.544619 57.19463 1.704142 4.398357       3.062546 0.06 
1 1 1 1   25 9  o 50.14790 1.314742  351.9914       18.40472 14.11955      -130.0 378.5065       37.62639 343.6521       21.10142 51.86007 2.605204 49.53296 1.526600 2.327110       3.019535 0.03 
1 1 1 1   25 10 o 16.88705 2.196929  40.65316       10.11979 36.87306      73.1   53.79681       20.26317 36.28552       11.68080 19.17050 3.915728 15.84850 2.736910 3.322008       4.777405 0.03 
1 1 1 1   25 11 o 19.69057 2.031301  54.93044       11.01470 16.14182      37.1   69.62840       21.76958 49.87299       12.76988 21.90637 3.687729 18.67848 2.510514 3.227886       4.461168 0.02 
1 1 1 1   25 12 o 34.72961 2.638713  170.6240       25.41208 17.88444      -42.8  163.3002       28.95565 195.1734       53.01302 33.89168 3.091958 36.50456 5.357168 -2.612881      6.185423 0.03 
1 1 1 1   25 13 o 67.94817 2.245476  649.5050       42.56966 44.68872      31.9   647.9680       51.69651 652.7423       75.02792 67.75301 2.736632 67.61232 3.989522 0.1406937      4.837917 0.16 
1 1 1 1   25 14 o 12.64066 4.212845  21.78455       17.43009 40.72784      154.9  13.29738       18.80346 73.60061       46.46100 11.32132 4.303864 22.12064 6.831963 -10.79932      8.074587 0.03 
1 1 1 1   25 15 o 50.67855 4.366126  373.3503       61.21818 11.72896      -12.8  0.000000       0.000000 373.3503       61.21818 ?        ?        50.67855 4.366126 ?              ?        0.04 
1 1 1 1   25 16 o 30.68471 2.802641  134.7654       23.76206 47.41946      31.4   129.7082       26.78903 153.4269       51.46029 29.97481 3.250800 31.50800 6.065849 -1.533186      6.882022 0.10 
1 1 1 1   25 17 o 62.78901 2.308346  558.7922       40.42551 54.55185      -124.1 588.3847       49.45463 499.2008       70.17912 64.23415 2.762144 58.28420 4.340862 5.949947       5.145145 0.25 
1 1 1 1   25 18 o 34.36896 2.615889  169.3187       24.92997 11.44753      -1.5   179.6283       28.17628 132.1526       53.49804 35.31166 2.880994 28.33973 6.836167 6.971931       7.418444 0.03 
1 1 1 1   25 19 o 21.07431 3.497228  66.35456       19.87004 28.51348      148.3  62.39056       21.82309 85.57455       48.05356 20.23100 4.002686 22.45906 6.950051 -2.228058      8.020268 0.05 
1 1 1 1   25 20 o 41.93372 2.924612  256.4754       34.04958 1.998128      -26.2  256.4754       34.04958 0.000000       0.000000 41.93372 2.924612 ?        ?        ?              ?        0.01 
1 1 1 1   25 21 o 41.04683 2.548711  245.0287       29.08461 25.40535      -22.8  316.8225       36.71967 124.1509       47.64623 46.47541 2.841486 26.32356 6.514182 20.15184       7.106941 0.10 
1 1 1 1   25 22 o 18.23176 4.085510  53.33317       20.29399 11.55797      88.7   59.10583       24.37607 40.29509       36.63382 18.88704 4.650802 15.76843 6.004266 3.118612       7.594812 0.02 
1 1 1 1   25 23 o 13.45024 4.504887  29.52092       19.92667 15.39454      13.8   34.68052       23.41064 15.95189       37.96470 14.37660 4.882899 13.09405 5.661347 1.282556       7.476199 0.02 
1 1 1 1   25 24 o 12.70361 5.154732  22.95483       28.54642 21.35418      -157.9 0.000000       0.000000 22.95483       28.54642 ?        ?        12.70361 5.154732 ?              ?        0.02 
1 1 1 1   25 25 o 10.20114 4.592913  0.8265268      27.51980 10.88643      137.7  0.000000       0.000000 0.8265268      27.51980 ?        ?        10.20114 4.592913 ?              ?        0.01 
1 1 1 1   26 0  o 74.23383 1.143440  770.4542       23.71515 38.42377      159.3  790.1696       36.33088 755.8170       31.30426 75.13718 1.730654 73.50146 1.524392 1.635712       2.306281 0.14 
1 1 1 1   26 1  o 41.28321 1.161864  238.4768       13.38774 20.83151      -69.2  274.2175       18.46562 198.8728       19.43804 44.24856 1.495818 37.64413 1.853883 6.604424       2.382090 0.04 
1 1 1 1   26 2  o 65.12556 1.491711  593.3498       27.14233 42.70960      -58.9  613.8299       30.88291 523.8362       56.89672 66.20686 1.670904 60.92350 3.355615 5.283360       3.748609 0.13 
1 1 1 1   26 3  o 103.8474 1.522416  1508.838       44.17123 20.78018      -78.1  1576.665       87.30571 1485.503       51.20885 105.8896 2.953949 103.0121 1.779287 2.877541       3.448431 0.10 
1 1 1 1   26 4  o 24.16828 1.723969  82.17670       11.56445 49.00821      168.5  132.0189       20.77801 59.80769       13.91966 30.58148 2.452378 20.50051 2.480655 10.08097       3.488238 0.06 
1 1 1 1   26 5  o 43.13900 1.690950  260.9003       20.34088 36.47900      0.9    0.000000       0.000000 260.9003       20.34088 ?        ?        43.13900 1.690950 ?              ?        0.08 
1 1 1 1   26 6  o 47.00737 1.390164  309.4030       18.23750 16.75406      -80.8  395.8849       35.53864 278.4864       21.24878 53.06519 2.403305 44.56720 1.709677 8.497997       2.949385 0.04 
1 1 1 1   26 7  o 28.89198 1.548269  117.1626       12.45218 13.61632      -131.1 156.0432       24.93969 104.2512       14.37176 33.21782 2.710806 27.21363 1.902199 6.004189       3.311621 0.02 
1 1 1 1   26 8  o 20.39006 2.612581  59.34676       14.54177 16.65709      30.8   71.55721       20.93505 47.96270       20.21421 22.26291 3.479563 18.05260 4.101408 4.210308       5.378560 0.02 
1 1 1 1   26 9  o 6.825126 2.677761  3.800410       7.448565 25.09342      171.5  -7.207283      16.23418 6.735609       8.383028 7.924977 3.551099 7.831178 2.894903 0.9379959E-01  4.581568 0.01 
1 1 1 1   26 10 o 46.53491 1.444239  303.4482       18.75438 26.66965      33.3   318.3503       34.41766 297.1548       22.36665 47.50268 2.603249 46.01670 1.742851 1.485977       3.132800 0.07 
1 1 1 1   26 11 o 26.08113 2.947670  97.17825       21.10313 20.82378      -71.6  103.7551       23.03403 62.81069       52.65450 26.92535 3.119604 21.24848 7.320118 5.676878       7.957139 0.03 
1 1 1 1   26 12 o 67.77583 2.207790  646.7210       41.75068 27.57214      -106.0 665.1555       51.87711 612.8292       70.34104 68.60128 2.711998 65.45031 3.863873 3.150970       4.720641 0.11 
1 1 1 1   26 13 o 47.34451 2.289427  316.5933       30.19381 43.61932      79.3   315.4857       35.18552 319.6871       58.80810 47.16588 2.681128 46.83476 4.551594 0.3311195      5.282562 0.14 
1 1 1 1   26 14 o 20.38950 3.573477  61.15770       19.61509 31.46263      -89.2  71.93916       21.28720 0.5058848      50.48959 22.15821 3.559008 14.99356 6.505541 7.164654       7.415431 0.05 
1 1 1 1   26 15 o 10.37974 3.956985  11.33005       15.92248 29.72399      -176.3 20.24303       16.93509 -56.58500      46.74757 12.19191 4.152837 11.10887 5.314792 1.083038       6.744855 0.02 
1 1 1 1   26 16 o 17.27654 6.708071  36.11281       46.35133 14.43809      -22.7  0.000000       0.000000 36.11281       46.35133 ?        ?        17.27654 6.708071 ?              ?        0.02 
1 1 1 1   26 17 o 23.36481 3.318110  80.36796       21.05190 23.10170      -126.1 104.0033       23.66127 -9.411100      46.11521 26.65862 3.243469 13.35280 5.984023 13.30582       6.806513 0.04 
1 1 1 1   26 18 o 25.09998 3.140038  92.71317       21.53964 10.57474      118.3  98.99989       23.84645 64.85410       50.19898 25.84689 3.383359 19.91873 7.124627 5.928162       7.887168 0.02 
1 1 1 1   26 19 o 20.29555 3.621807  62.73735       19.78352 11.96669      -154.0 50.97042       21.96979 113.1891       45.49174 17.93205 4.415076 25.56961 6.387069 -7.637558      7.764506 0.02 
1 1 1 1   26 20 o 26.37323 3.010823  103.5757       21.78802 16.05620      -40.1  100.1266       25.28156 113.5329       42.95547 25.57312 3.641168 25.36968 6.129404 0.2034416      7.129355 0.04 
1 1 1 1   26 21 o 28.65514 3.569034  126.4235       27.95592 14.02906      73.0   126.4235       27.95592 0.000000       0.000000 28.65514 3.569034 ?        ?        ?              ?        0.04 
1 1 1 1   26 22 o 19.46817 3.894425  61.20005       20.44226 15.48256      154.5  66.76381       24.98010 49.92008       35.56837 19.85049 4.595019 16.45219 5.982299 3.398298       7.543348 0.03 
1 1 1 1   26 23 o 12.33313 5.121107  19.76560       29.02027 4.101353      -112.8 0.000000       0.000000 19.76560       29.02027 ?        ?        12.33313 5.121107 ?              ?        0.00 
1 1 1 1   26 24 o 11.08380 4.770371  11.85172       26.71641 11.27707      91.3   0.000000       0.000000 11.85172       26.71641 ?        ?        11.08380 4.770371 ?              ?        0.01 
1 1 1 1   27 0  o 36.85432 1.533884  190.4278       15.75947 30.46732      -94.2  190.4278       15.75947 0.000000       0.000000 36.85432 1.533884 ?        ?        ?              ?        0.06 
1 1 1 1   27 1  o 66.90685 1.139913  626.0076       21.30852 20.65967      -43.1  652.2341       31.79133 604.6143       28.71286 68.25307 1.667154 65.72317 1.563677 2.529907       2.285714 0.07 
1 1 1 1   27 2  o 34.96553 1.208513  171.1970       11.78824 18.02892      -51.1  176.2365       15.20014 163.5919       18.67281 35.45126 1.538297 34.11067 1.967685 1.340591       2.497627 0.03 
1 1 1 1   27 3  o 68.93551 1.373669  664.8840       26.45671 39.72045      125.2  765.0338       51.26098 628.5197       30.88869 73.77221 2.490614 67.00069 1.650097 6.771515       2.987638 0.14 
1 1 1 1   27 4  o 67.68735 1.368296  641.0446       25.87607 33.20203      -118.1 757.5859       51.36063 601.4007       29.95561 73.40337 2.508083 65.53856 1.635952 7.864807       2.994465 0.12 
1 1 1 1   27 5  o 30.18959 1.543740  127.9213       12.97770 101.7868      -12.0  167.9217       23.05978 109.3794       15.70004 34.49910 2.407525 27.85760 2.031143 6.641500       3.149876 0.16 
1 1 1 1   27 6  o 28.31332 1.934814  112.9051       15.21329 46.12045      125.9  0.000000       0.000000 112.9051       15.21329 ?        ?        28.31332 1.934814 ?              ?        0.07 
1 1 1 1   27 7  o 42.08024 1.395546  248.1314       16.38446 9.944241      24.2   306.7010       32.17038 227.6182       19.03869 46.64450 2.477452 40.27076 1.695937 6.373737       3.002328 0.02 
1 1 1 1   27 8  o 52.61451 1.367534  387.7878       20.08566 24.75487      -102.2 411.3537       39.48023 379.5582       23.33065 53.99393 2.624988 52.02535 1.607023 1.968578       3.077837 0.07 
1 1 1 1   27 9  o 92.69031 1.473530  1203.462       38.15963 25.86820      110.2  1319.617       78.82789 1167.911       43.61004 96.63263 2.923108 91.26791 1.710242 5.364723       3.386663 0.14 
1 1 1 1   27 10 o 65.66376 2.650120  609.3917       48.51869 24.63535      -58.3  609.3917       48.51869 0.000000       0.000000 65.66376 2.650120 ?        ?        ?              ?        0.10 
1 1 1 1   27 11 o 21.78459 1.919125  67.21209       11.56126 28.55923      -124.4 96.97558       20.89010 54.07094       13.88082 26.00426 2.926037 19.39112 2.629852 6.613138       3.934185 0.04 
1 1 1 1   27 12 o 18.79255 3.537118  52.09064       17.89015 5.968227      3.1    42.73953       19.34970 107.1544       46.95430 16.88350 4.135388 26.15349 6.463541 -9.269991      7.673252 0.01 
1 1 1 1   27 13 o 26.35504 2.888552  99.98093       20.92131 45.27111      -78.9  117.2950       23.36530 29.96350       46.98669 28.54599 2.973168 16.90847 6.697093 11.63752       7.327400 0.09 
1 1 1 1   27 14 o 33.62515 2.507010  161.3966       23.38268 53.62341      103.3  168.3227       26.26180 134.9026       51.36337 34.26437 2.766796 29.03937 6.493834 5.225000       7.058686 0.15 
1 1 1 1   27 15 o 16.18075 3.707808  39.51658       16.40210 25.32779      -27.5  36.68572       17.49570 60.06070       47.13199 15.54038 4.004600 19.75167 6.918614 -4.211290      7.994000 0.04 
1 1 1 1   27 16 o 25.27826 2.876254  92.98499       19.95267 17.64363      -122.7 97.89224       21.74095 66.78291       50.23736 25.87564 3.066861 20.33014 7.141245 5.545502       7.771938 0.04 
1 1 1 1   27 17 o 15.60046 3.928328  37.62017       17.10907 18.59108      121.8  29.04684       18.65173 83.11102       42.96418 13.81944 4.338328 22.02668 6.521098 -8.207242      7.832356 0.03 
1 1 1 1   27 18 o 14.64809 6.130867  21.29338       42.07849 18.08948      -168.3 0.000000       0.000000 21.29338       42.07849 ?        ?        14.64809 6.130867 ?              ?        0.03 
1 1 1 1   27 19 o 28.38125 2.909796  119.6883       22.74670 28.29316      29.9   120.8662       26.54774 116.4356       44.11596 28.19672 3.441110 25.42827 6.253783 2.768452       7.138000 0.09 
1 1 1 1   27 20 o 19.32134 3.879153  59.51236       20.21215 23.63795      -17.1  84.23775       23.68843 -6.676381      38.75758 23.12993 3.797307 11.65828 5.327955 11.47165       6.542679 0.05 
1 1 1 1   27 21 o 7.624514 3.477188  -6.661835      16.39635 25.16029      -177.9 1.267290       18.57763 -34.60413      34.87455 8.970489 3.918382 9.352075 4.504378 -0.3815861     5.970188 0.02 
1 1 1 1   27 22 f 11.30735 4.932994  9.794954       29.36499 16.39742      27.7   0.000000       0.000000 9.794954       29.36499 ?        ?        11.30735 4.932994 ?              ?        0.02 
1 1 1 1   28 0  o 64.97075 1.273265  590.6803       23.11253 14.08709      -155.3 659.1344       31.67626 512.7440       33.79902 68.59254 1.652899 60.42454 2.004849 8.167999       2.598364 0.06 
1 1 1 1   28 1  f 42.87514 1.206166  257.3943       14.43416 11.85420      -165.1 335.4394       20.16414 175.3739       20.67129 48.92399 1.476877 35.28741 2.106288 13.63659       2.572473 0.03 
1 1 1 1   28 2  o 33.97676 1.612905  162.0779       15.26722 18.36349      150.7  191.5449       22.88425 138.4427       20.49501 36.86436 2.232335 31.29992 2.361066 5.564438       3.249300 0.04 
1 1 1 1   28 3  o 38.19027 1.429854  204.4877       15.22957 19.87699      -50.8  229.9303       25.82153 190.9160       18.85901 40.38877 2.297766 36.85467 1.837330 3.534100       2.942025 0.05 
1 1 1 1   28 4  o 66.02692 1.372118  610.3220       25.31182 25.77945      81.7   706.2145       48.84858 575.1243       29.59484 70.81139 2.472892 64.04218 1.655402 6.769211       2.975827 0.11 
1 1 1 1   28 5  o 31.75586 1.532367  141.6012       13.55545 11.70507      -17.5  171.0154       23.86765 127.5958       16.46940 34.77379 2.472803 30.08790 1.970020 4.685886       3.161603 0.02 
1 1 1 1   28 6  o 55.76625 1.372217  435.5052       21.37987 15.40170      -146.9 519.6348       41.60436 405.3161       24.92236 60.70171 2.458252 53.74247 1.661815 6.959232       2.967261 0.05 
1 1 1 1   28 7  o 5.375563 2.493056  -7.700689      8.936400 21.34932      151.6  0.000000       0.000000 -7.700689      8.936400 ?        ?        5.375563 2.493056 ?              ?        0.01 
1 1 1 1   28 8  o 36.69501 4.969074  198.6109       49.63610 15.94826      40.6   0.000000       0.000000 198.6109       49.63610 ?        ?        36.69501 4.969074 ?              ?        0.04 
1 1 1 1   28 9  o 58.57512 1.346617  480.8848       22.03779 28.43107      -141.5 526.8917       43.29738 464.7985       25.60228 61.00368 2.545953 57.52723 1.594459 3.476452       3.004027 0.12 
1 1 1 1   28 10 o 89.12514 1.463976  1114.577       36.45399 40.32954      -94.8  1158.245       72.37877 1099.734       42.19678 90.24194 2.874393 88.45916 1.707362 1.782784       3.343235 0.28 
1 1 1 1   28 11 o 47.02436 1.370976  310.5216       17.99283 18.28603      48.1   335.7288       34.69908 301.2511       21.04292 48.58704 2.565242 46.26648 1.630453 2.320557       3.039546 0.07 
1 1 1 1   28 12 o 38.72737 2.370165  213.3821       25.52245 43.33202      140.8  220.7636       29.45844 191.1630       51.10923 39.28929 2.700059 35.38107 5.336119 3.908226       5.980341 0.14 
1 1 1 1   28 13 o 36.67854 2.717324  193.0727       27.64832 20.36617      -3.4   193.0727       27.64832 0.000000       0.000000 36.67854 2.717324 ?        ?        ?              ?        0.07 
1 1 1 1   28 14 o 28.66149 2.733040  118.7039       21.62079 20.30662      10.6   132.5155       24.41444 68.50166       46.54657 30.22464 2.927801 20.53198 6.885211 9.692656       7.481855 0.05 
1 1 1 1   28 15 o 26.11825 2.829442  99.44874       20.31759 8.513113      12.9   119.8158       22.44014 6.808152       47.85878 28.69044 2.836562 14.46020 6.303226 14.23024       6.912072 0.02 
1 1 1 1   28 16 o 26.39901 2.706716  101.7609       19.68130 20.99222      -165.7 93.36621       21.75418 139.6196       46.19802 25.07377 3.176544 28.90106 5.920619 -3.827291      6.718941 0.05 
1 1 1 1   28 17 o 9.467538 3.749191  8.867494       14.72317 17.07679      99.3   14.15102       16.10070 -18.10605      36.37908 10.61960 3.994773 10.85422 5.032602 -0.2346258     6.425364 0.02 
1 1 1 1   28 18 o 9.907906 3.896402  10.77756       15.80287 19.85587      -49.1  17.41283       17.34678 -21.59893      38.31815 11.25965 4.163943 10.78376 5.054331 0.4758844      6.548640 0.02 
1 1 1 1   28 19 o 25.39089 3.061009  97.88963       21.27708 9.823976      90.0   131.8471       26.09271 30.49823       36.75817 29.37990 3.232085 14.39449 5.846216 14.98542       6.680166 0.03 
1 1 1 1   28 20 o 19.97358 6.079920  79.02421       36.96413 7.324510      110.1  0.000000       0.000000 79.02421       36.96413 ?        ?        19.97358 6.079920 ?              ?        0.02 
1 1 1 1   28 21 o 14.33530 4.292173  35.74191       18.53095 15.33446      40.1   33.21003       23.01434 40.40968       31.24872 13.69778 4.831648 14.66444 5.554388 -0.9666557     7.361796 0.03 
1 1 1 1   28 22 f 7.329959 3.566604  -29.81073      23.32789 14.19514      -123.3 0.000000       0.000000 -29.81073      23.32789 ?        ?        7.329959 3.566604 ?              ?        0.01 
1 1 1 1   28 23 o 9.326518 4.353364  -8.081935      27.94555 5.222938      -62.5  0.000000       0.000000 -8.081935      27.94555 ?        ?        9.326518 4.353364 ?              ?        0.00 
1 1 1 1   29 0  o 23.12412 1.363769  75.15867       8.771709 23.01443      172.8  78.44164       10.12201 65.25748       17.57829 23.60569 1.543218 21.26415 3.045674 2.341539       3.414330 0.04 
1 1 1 1   29 1  o 60.06087 1.316591  505.2093       22.09293 10.60614      137.5  607.2910       42.35126 467.0441       25.89560 65.63593 2.313094 57.68948 1.608209 7.946453       2.817222 0.04 
1 1 1 1   29 2  o 70.43448 1.314745  694.8399       25.87246 28.34450      -139.3 781.6484       51.19752 665.0683       29.98257 74.42146 2.465698 68.87272 1.558155 5.548744       2.916764 0.14 
1 1 1 1   29 3  o 58.14680 1.466738  474.2084       23.80906 6.734305      31.8   526.3188       39.96526 445.5385       29.64370 61.07382 2.346526 56.28620 1.887707 4.787617       3.011582 0.03 
1 1 1 1   29 4  o 37.64312 1.428126  198.8986       14.99252 43.81925      42.6   207.2046       25.17832 194.3357       18.66159 38.26529 2.366690 37.15526 1.803084 1.110031       2.975287 0.12 
1 1 1 1   29 5  o 21.54350 1.762980  65.61862       10.51872 32.56357      -145.4 74.70825       16.70598 59.64812       13.53954 22.83364 2.668991 20.42048 2.420158 2.413160       3.602871 0.05 
1 1 1 1   29 6  o 25.25102 1.655624  89.91881       11.61580 13.35936      35.7   127.4356       20.86872 73.07776       13.98194 29.91926 2.519915 22.65609 2.238083 7.263176       3.370309 0.03 
1 1 1 1   29 7  o 34.42086 2.313656  168.1080       22.12083 32.45948      -145.6 177.1647       25.18354 137.5189       46.28232 35.27662 2.572854 29.93534 5.742589 5.341282       6.292607 0.09 
1 1 1 1   29 8  o 21.35253 1.701632  64.51548       10.06748 16.03976      -114.6 69.13187       18.61321 62.60649       11.96940 21.78902 3.148757 20.96741 2.070213 0.8216190      3.768348 0.03 
1 1 1 1   29 9  o 6.422378 2.913404  -6.267650      11.32070 20.69929      25.7   -6.861624      13.80062 -5.045754      19.79391 7.162216 3.236032 9.007472 3.985405 -1.845256      5.133748 0.01 
1 1 1 1   29 10 o 17.78308 2.420828  45.68184       11.71568 29.22178      110.7  0.000000       0.000000 45.68184       11.71568 ?        ?        17.78308 2.420828 ?              ?        0.05 
1 1 1 1   29 11 f 52.12637 1.366016  382.0395       19.87695 23.61138      42.7   425.2946       39.42480 367.2970       23.01632 54.54918 2.594280 51.04409 1.615947 3.505096       3.056399 0.12 
1 1 1 1   29 12 o 37.96430 2.400285  206.2026       25.32911 6.858074      102.4  222.6734       29.11761 154.9738       51.35191 39.35123 2.664123 30.91855 6.161067 8.432676       6.712399 0.03 
1 1 1 1   29 13 o 26.87009 2.813002  105.1102       20.80527 25.17236      -144.2 109.8089       23.32208 86.79678       46.04276 27.35185 3.106882 22.52327 6.770670 4.828579       7.449476 0.07 
1 1 1 1   29 14 o 29.25992 2.577438  124.2376       20.85521 25.39806      3.3    131.2169       23.48982 98.25510       45.32253 29.95906 2.840265 23.70350 6.600683 6.255554       7.185828 0.08 
1 1 1 1   29 15 o 20.36432 3.655774  63.72736       20.03551 21.38971      -150.5 63.72736       20.03551 0.000000       0.000000 20.36432 3.655774 ?        ?        ?              ?        0.05 
1 1 1 1   29 16 o 32.55199 2.504083  154.9952       22.59898 9.308494      94.7   165.3436       26.10009 123.9981       45.17183 33.42842 2.820873 26.18464 6.259693 7.243784       6.865937 0.04 
1 1 1 1   29 17 o 26.77229 2.899288  107.4957       21.34074 8.582429      -0.5   162.7463       25.44552 -23.52775      39.18474 33.07945 2.778894 10.70784 5.047539 22.37161       5.761936 0.03 
1 1 1 1   29 18 o 25.94306 2.960181  102.1928       21.07257 23.43357      118.5  132.1717       25.70590 40.77252       36.79432 29.35959 3.184753 15.30932 5.967494 14.05027       6.764143 0.07 
1 1 1 1   29 19 o 7.051011 3.275513  -9.681106      15.52417 18.76118      -67.7  -16.33384      17.90483 10.46527       31.15793 7.090301 3.362972 11.59673 5.069844 -4.506429      6.083823 0.01 
1 1 1 1   29 20 o 9.531517 3.957184  9.070682       17.32418 24.08822      -116.0 20.89234       22.05836 -9.959190      27.98672 11.70226 4.603018 9.399116 4.377007 2.303140       6.351848 0.03 
1 1 1 1   29 21 o 6.884861 3.398591  -39.68398      23.66366 10.60670      125.4  0.000000       0.000000 -39.68398      23.66366 ?        ?        6.884861 3.398591 ?              ?        0.01 
1 1 1 1   29 22 o 13.46585 5.229189  36.13190       28.16966 5.457885      18.7   0.000000       0.000000 36.13190       28.16966 ?        ?        13.46585 5.229189 ?              ?        0.01 
1 1 1 1   30 0  o 34.78543 1.463157  170.1176       14.18823 20.46269      168.6  205.6768       21.44993 142.4574       18.91809 38.15000 2.019624 31.70460 2.148407 6.445398       2.948650 0.06 
1 1 1 1   30 1  o 38.40778 1.191658  206.9109       12.77191 18.39731      125.4  260.8496       17.46500 144.9076       18.72518 43.08823 1.452850 31.98466 2.107169 11.10356       2.559479 0.06 
1 1 1 1   30 2  o 79.61806 1.329877  889.0482       29.58243 5.557628      -64.4  1024.183       61.49762 848.3651       33.74286 84.94727 2.594223 77.71891 1.553976 7.228363       3.024043 0.04 
1 1 1 1   30 3  o 48.33782 1.316232  327.9539       17.75931 0.8633445     128.8  373.9232       32.28662 308.0120       21.26531 51.38751 2.254303 46.78468 1.629373 4.602829       2.781499 0.00 
1 1 1 1   30 4  o 44.17098 1.320010  273.9461       16.27187 8.691433      -64.8  306.5101       29.29174 259.4120       19.56907 46.50174 2.261358 42.92363 1.634773 3.578102       2.790380 0.04 
1 1 1 1   30 5  o 22.75709 2.779360  74.78464       17.30521 8.014644      -17.9  74.78464       17.30521 0.000000       0.000000 22.75709 2.779360 ?        ?        ?              ?        0.02 
1 1 1 1   30 6  o 54.88465 1.360924  422.9195       20.86872 11.63523      -119.0 516.5793       40.41829 388.8756       24.36806 60.29424 2.404157 52.53916 1.662163 7.755081       2.922800 0.06 
1 1 1 1   30 7  o 47.67351 1.373268  319.4897       18.27219 27.57762      176.5  393.4023       35.07329 291.9560       21.40668 52.58066 2.393758 45.49818 1.686930 7.082481       2.928449 0.13 
1 1 1 1   30 8  o 27.01929 1.586359  103.1313       11.92261 20.40869      -14.4  121.0380       21.28036 94.93887       14.39382 29.00393 2.655538 25.83145 2.010234 3.172485       3.330604 0.06 
1 1 1 1   30 9  o 50.56244 1.365501  359.6796       19.27229 32.02539      49.5   443.2460       38.31735 331.3806       22.29797 55.69859 2.468428 48.45202 1.649591 7.246571       2.968887 0.17 
1 1 1 1   30 10 o 40.56060 1.481479  232.0329       16.76025 33.55009      153.7  248.8365       30.27505 224.6073       20.12558 41.59232 2.618610 39.81059 1.814187 1.781738       3.185654 0.14 
1 1 1 1   30 11 o 23.80352 1.757084  80.61050       11.60306 19.07445      -85.7  79.06241       21.37127 81.25758       13.81679 23.00832 3.429145 23.80861 2.098582 -0.8002930     4.020334 0.05 
1 1 1 1   30 12 o 12.31178 5.541609  -6.705027      40.03018 22.06541      20.8   0.000000       0.000000 -6.705027      40.03018 ?        ?        12.31178 5.541609 ?              ?        0.03 
1 1 1 1   30 13 o 13.44662 3.943639  28.15761       15.77490 21.66504      -134.3 36.45655       17.17343 -16.66040      39.90910 15.21152 3.991553 11.52060 5.316694 3.690922       6.648288 0.03 
1 1 1 1   30 14 o 5.409526 2.629998  -20.50787      12.61388 18.13787      163.2  -25.30379      13.51376 11.94721       35.15455 5.369100 2.634117 12.81254 5.492563 -7.443444      6.091537 0.01 
1 1 1 1   30 15 o 14.90244 3.720717  35.47559       15.44309 4.794255      -42.7  39.66488       17.01187 15.85259       36.81834 15.68909 3.898243 13.12685 5.624042 2.562236       6.842963 0.01 
1 1 1 1   30 16 o 17.85517 3.716577  51.09987       17.93655 14.51099      71.5   63.36451       19.87653 -2.688886      41.62547 19.94315 3.703579 12.06869 5.517804 7.874466       6.645499 0.03 
1 1 1 1   30 17 o 12.79664 4.434122  27.04164       19.33128 7.987162      -28.1  27.04164       19.33128 0.000000       0.000000 12.79664 4.434122 ?        ?        ?              ?        0.01 
1 1 1 1   30 18 o 9.676182 3.869930  11.22696       15.83865 6.706614      -93.2  22.53470       17.89359 -29.69615      34.04033 11.79167 4.249255 9.228104 4.446059 2.563571       6.150090 0.01 
1 1 1 1   30 19 o 10.58677 4.061126  16.75260       16.84045 3.935591      171.3  -5.771174      20.99174 57.42528       28.20846 8.476833 3.891559 16.93720 5.337719 -8.460371      6.605716 0.01 
1 1 1 1   30 20 o 11.55091 4.904638  19.23088       27.55959 2.500165      137.1  0.000000       0.000000 19.23088       27.55959 ?        ?        11.55091 4.904638 ?              ?        0.00 
1 1 1 1   30 21 o 8.957119 4.235817  -11.72186      28.00520 11.98722      -54.7  0.000000       0.000000 -11.72186      28.00520 ?        ?        8.957119 4.235817 ?              ?        0.01 
1 1 1 1   31 0  o 30.75952 1.228428  132.9872       10.53575 17.74078      86.5   155.1681       13.38006 96.79224       17.09200 33.19180 1.446306 25.99685 2.379576 7.194944       2.784633 0.06 
1 1 1 1   31 1  o 44.42364 1.151213  276.9842       14.27626 11.57485      -64.2  342.3117       20.27616 212.7593       20.10431 49.31660 1.473224 38.77773 1.861082 10.53888       2.373608 0.05 
1 1 1 1   31 2  o 65.43761 1.519632  602.4836       27.78285 6.934198      42.9   0.000000       0.000000 602.4836       27.78285 ?        ?        65.43761 1.519632 ?              ?        0.05 
1 1 1 1   31 3  o 15.35986 2.094701  34.00743       8.755192 6.332030      -92.5  46.13884       12.81021 23.37354       11.99352 17.79207 2.658430 12.49583 3.362090 5.296246       4.286128 0.01 
1 1 1 1   31 4  o 13.08528 3.045240  25.59345       10.92339 16.19995      -77.7  22.97393       11.78883 41.49490       29.04546 12.38486 3.333732 16.54526 5.435437 -4.160398      6.376343 0.02 
1 1 1 1   31 5  o 23.84381 2.168507  81.34348       14.28812 8.036651      168.9  0.000000       0.000000 81.34348       14.28812 ?        ?        23.84381 2.168507 ?              ?        0.02 
1 1 1 1   31 6  o 7.307056 2.711952  6.045143       7.370182 15.77921      106.6  8.652942       11.61203 4.285890       9.537517 8.919910 3.384210 7.498957 3.001730 1.420953       4.523634 0.01 
1 1 1 1   31 7  o 50.71959 1.463235  362.6974       20.71317 10.80021      29.5   458.5238       37.62282 321.0194       24.81203 56.61211 2.383990 47.57433 1.870363 9.037781       3.030126 0.06 
1 1 1 1   31 8  o 21.03894 1.757408  63.06815       10.23588 18.05824      149.8  66.19090       17.96302 61.56662       12.45602 21.12765 3.138307 20.67413 2.189706 0.4535160      3.826720 0.04 
1 1 1 1   31 9  f 8.024164 2.757486  8.625650       7.470334 15.12588      -55.5  17.64963       14.65957 5.460344       8.682205 11.20467 3.862333 7.481969 2.903741 3.722706       4.832114 0.01 
1 1 1 1   31 10 o 12.99007 2.550504  25.15346       8.925992 24.24683      -83.3  51.37147       16.40095 14.11977       10.63971 18.41288 3.309794 9.932051 3.290917 8.480833       4.667427 0.04 
1 1 1 1   31 11 o 12.08860 2.963839  22.28068       9.931858 3.641589      163.5  19.28817       16.65845 23.93103       12.37103 11.62789 4.109859 12.45089 3.441498 -0.8230066     5.360490 0.01 
1 1 1 1   31 12 o 52.72229 2.191169  401.5718       32.20574 22.12630      -8.3   466.7356       41.18917 299.0622       51.66093 56.45105 2.618696 43.47614 4.309711 12.97491       5.042933 0.16 
1 1 1 1   31 13 o 24.27864 5.979077  108.1283       40.28488 34.15821      142.9  0.000000       0.000000 108.1283       40.28488 ?        ?        24.27864 5.979077 ?              ?        0.11 
1 1 1 1   31 14 o 21.55108 3.167875  71.50328       18.50550 27.36413      -38.3  97.26204       21.78563 4.757113       35.06879 25.18583 3.165788 11.83751 5.267406 13.34832       6.145549 0.08 
1 1 1 1   31 15 o 21.68544 3.234577  73.36008       18.99887 10.66456      41.5   88.89747       22.33975 32.75170       36.11580 23.72420 3.473226 14.20975 5.786090 9.514452       6.748491 0.03 
1 1 1 1   31 16 o 16.05273 3.879911  43.28737       17.20659 7.694414      -171.6 42.49127       19.74983 45.79509       35.05255 15.57185 4.364959 15.27734 5.859427 0.2945118      7.306556 0.02 
1 1 1 1   31 17 o 7.692394 3.405626  -0.3819654     14.47529 10.11323      -89.7  6.685929       17.05801 -18.56630      27.36101 9.106961 3.862438 8.679940 4.128511 0.4270210      5.653586 0.01 
1 1 1 1   31 18 o 19.00959 4.611369  66.91659       24.23775 17.40937      55.5   66.91659       24.23775 0.000000       0.000000 19.00959 4.611369 ?        ?        ?              ?        0.05 
1 1 1 1   31 19 o 8.213928 3.622465  2.130479       16.22580 20.71143      -155.1 -8.013185      19.65801 23.81421       28.74148 7.870765 3.666311 11.90885 5.030447 -4.038086      6.224728 0.02 
1 1 1 1   31 20 o 13.53378 5.282930  39.68398       28.86992 12.64245      128.2  0.000000       0.000000 39.68398       28.86992 ?        ?        13.53378 5.282930 ?              ?        0.02 
1 1 1 1   32 0  f 10.52295 1.780340  16.08843       5.047735 13.63570      -99.2  16.56538       5.437559 13.11529       13.57613 10.65701 1.895722 10.17011 3.696241 0.4869041      4.154029 0.02 
1 1 1 1   32 1  o 18.29435 1.855641  47.89461       9.353598 3.450650      -11.1  61.55027       12.93152 32.91072       13.54582 20.64894 2.279401 14.72951 3.365434 5.919433       4.064703 0.01 
1 1 1 1   32 2  o 22.85733 2.123350  74.99328       13.40489 6.984199      105.6  81.52595       15.38898 54.44593       27.29245 23.77142 2.347716 18.41359 5.120128 5.357828       5.632716 0.02 
1 1 1 1   32 3  o 29.01668 1.472809  119.0381       11.90097 11.97896      -70.2  151.1352       19.69637 100.5819       14.93564 32.48444 2.182872 26.51976 2.031241 5.964680       2.981757 0.04 
1 1 1 1   32 4  o 4.569974 2.203315  -12.60584      8.394340 21.83557      106.2  0.000000       0.000000 -12.60584      8.394340 ?        ?        4.569974 2.203315 ?              ?        0.01 
1 1 1 1   32 5  f 27.98306 1.494105  110.8743       11.63885 9.397161      -158.1 148.1943       20.06187 91.94115       14.28936 32.10613 2.250777 25.32468 2.036729 6.781454       3.035501 0.03 
1 1 1 1   32 6  o 37.89896 1.504109  203.3170       15.89477 2.356598      -77.4  198.9928       25.23316 206.1615       20.46545 37.09504 2.448389 38.00181 1.933911 -0.9067726     3.120035 0.01 
1 1 1 1   32 7  f 18.84590 1.882594  51.06884       9.780015 36.38062      82.9   51.96348       16.20006 50.55581       12.26781 18.52143 3.249050 18.58110 2.420602 -0.5967140E-01 4.051622 0.09 
1 1 1 1   32 8  o 15.13838 2.347856  33.77456       9.608859 45.04089      -104.5 21.38886       15.93527 40.85102       12.04501 11.97047 4.028714 16.55461 2.696977 -4.584135      4.848115 0.09 
1 1 1 1   32 9  o 23.57071 1.793576  79.71145       11.72276 7.061695      -26.9  78.10755       19.81657 80.57489       14.53972 22.69555 3.215091 23.52877 2.238747 -0.8332233     3.917754 0.02 
1 1 1 1   32 10 o 25.88587 1.714557  96.04704       12.33023 13.47872      102.6  137.3661       23.14837 79.67985       14.56908 30.40605 2.754754 23.34484 2.262042 7.061211       3.564478 0.05 
1 1 1 1   32 11 o 37.14431 2.417186  202.7905       24.94870 7.968985      -49.7  246.5448       30.12461 107.2499       44.51488 40.76025 2.659822 23.30012 6.560954 17.46013       7.079602 0.04 
1 1 1 1   32 12 o 22.48253 2.920677  76.96021       17.91272 0.4676212     -172.6 85.82281       20.57899 49.25168       36.38730 23.56578 3.208864 16.22215 6.024877 7.343630       6.826122 0.00 
1 1 1 1   32 13 o 14.55855 3.874629  35.24406       16.03648 15.11722      83.0   46.74995       18.37157 -1.583540      32.86797 16.73705 3.986091 10.86975 4.943968 5.867295       6.350728 0.03 
1 1 1 1   32 14 o 17.46926 3.455280  49.45927       16.26672 4.690712      -52.5  45.56592       18.52953 62.54333       33.96832 16.31644 4.076658 17.42248 5.882020 -1.106041      7.156626 0.01 
1 1 1 1   32 15 o 10.53341 4.767280  2.937149       30.10170 10.54505      42.2   0.000000       0.000000 2.937149       30.10170 ?        ?        10.53341 4.767280 ?              ?        0.01 
1 1 1 1   32 16 o 8.868889 3.730228  7.225284       15.69519 3.063084      -134.7 8.278636       19.31111 5.175341       26.93961 9.544874 4.080837 10.19357 4.570536 -0.6486959     6.127237 0.00 
1 1 1 1   32 17 o 7.654578 3.431548  -0.9412614     15.17892 7.179039      -155.5 17.34408       19.03999 -32.82809      25.14322 10.61068 4.243256 7.369997 3.611073 3.240679       5.571810 0.01 
1 1 1 1   32 18 o 12.48114 4.295666  29.45972       18.13117 5.424621      165.7  36.51385       22.52815 16.48852       30.54878 13.41163 4.775522 11.12744 4.935825 2.284192       6.867895 0.01 
1 1 1 1   32 19 f 8.972483 4.193859  -4.268224      26.08097 5.181908      42.4   0.000000       0.000000 -4.268224      26.08097 ?        ?        8.972483 4.193859 ?              ?        0.01 
1 1 1 1   33 0  o 14.46213 1.651167  30.05873       6.552258 4.322038      126.9  30.05873       6.552258 0.000000       0.000000 14.46213 1.651167 ?        ?        ?              ?        0.01 
1 1 1 1   33 1  o 14.78242 2.121530  31.93257       8.511276 23.45903      139.5  39.53120       11.21202 21.59869       13.07517 16.33775 2.538682 11.87818 3.616091 4.459576       4.418260 0.05 
1 1 1 1   33 2  o 30.24072 1.465390  129.7227       12.34416 18.59458      -14.9  196.8921       21.05065 94.52030       15.23934 37.01989 2.043182 25.56846 2.153287 11.45143       2.968373 0.08 
1 1 1 1   33 3  o 12.12528 2.351102  21.90679       7.677258 6.561710      38.6   31.83503       11.34454 13.51820       10.42786 14.49123 2.903279 9.708964 3.258934 4.782269       4.364594 0.01 
1 1 1 1   33 4  o 24.36514 1.662356  84.80046       11.24850 23.85362      169.7  120.1787       18.65784 64.59902       14.09888 28.73302 2.344540 20.96989 2.452735 7.763138       3.393048 0.08 
1 1 1 1   33 5  o 14.54432 2.154141  31.08460       8.489151 21.15410      12.3   24.08157       13.07820 36.18372       11.15970 12.40978 3.576764 15.52820 2.668435 -3.118424      4.462486 0.05 
1 1 1 1   33 6  o 8.565133 3.245805  8.700977       10.67416 5.655239      19.4   0.000000       0.000000 8.700977       10.67416 ?        ?        8.565133 3.245805 ?              ?        0.01 
1 1 1 1   33 7  f 15.01112 2.230916  33.33660       9.072311 12.16015      138.8  41.28815       14.15230 27.78937       11.82060 16.30382 3.221179 13.32477 3.212861 2.979053       4.549557 0.03 
1 1 1 1   33 8  o 16.07892 2.227493  38.26566       9.738095 7.459988      -47.4  34.96698       15.93043 40.23370       12.30478 14.64702 3.844851 16.23920 2.813962 -1.592180      4.764585 0.02 
1 1 1 1   33 9  o 10.95518 3.048976  18.78516       9.673320 5.858413      -1.1   19.38366       15.24983 18.38221       12.51290 11.24595 3.935719 10.87990 3.567223 0.3660479      5.311775 0.01 
1 1 1 1   33 10 o 19.07593 2.054737  53.47655       10.77846 5.072749      70.4   78.45129       19.99806 43.25109       12.79613 22.36536 3.299342 16.76685 2.832381 5.598507       4.348338 0.02 
1 1 1 1   33 11 o 19.84299 2.055534  58.02054       11.23089 13.10716      -101.1 55.30549       19.03053 59.47146       13.91180 18.25832 3.851939 19.81060 2.574299 -1.552280      4.632974 0.04 
1 1 1 1   33 12 o 10.28104 3.846513  15.66224       14.88501 8.662071      -139.9 15.45155       16.57886 16.53818       33.80347 10.40310 4.019310 12.08807 5.282757 -1.684971      6.637949 0.01 
1 1 1 1   33 13 o 12.55763 3.845645  27.12318       14.75934 9.870223      18.3   30.65101       16.46676 12.70919       33.28484 13.20732 4.065217 11.53811 5.133080 1.669209       6.547862 0.02 
1 1 1 1   33 14 o 13.49672 4.041541  32.65441       16.42930 9.048829      -123.0 42.16662       19.42284 8.731240       30.80218 15.08166 4.362499 10.81303 4.864553 4.268630       6.534162 0.02 
1 1 1 1   33 15 o 8.949282 3.738371  8.594040       15.59956 8.446926      101.5  15.79338       19.52730 -4.103988      25.93366 10.40156 4.247359 9.170732 4.251030 1.230824       6.009270 0.01 
1 1 1 1   33 16 o 8.125331 3.542814  3.795399       15.12816 3.395313      -101.4 0.8038012      17.98101 11.04391       27.98897 8.275553 3.720383 10.42713 4.668227 -2.151573      5.969388 0.00 
1 1 1 1   33 17 o 9.983043 4.581820  5.706243       29.07269 4.697441      146.3  0.000000       0.000000 5.706243       29.07269 ?        ?        9.983043 4.581820 ?              ?        0.01 
1 1 1 1   33 18 o 17.62700 5.850706  80.74296       33.62505 7.324864      -12.7  0.000000       0.000000 80.74296       33.62505 ?        ?        17.62700 5.850706 ?              ?        0.03 
1 1 1 1   33 19 o 8.829009 4.187583  -6.284888      27.75978 11.11448      89.0   0.000000       0.000000 -6.284888      27.75978 ?        ?        8.829009 4.187583 ?              ?        0.01 
1 1 1 1   34 0  o 7.692695 2.067049  8.863679       4.537093 23.62705      90.4   11.06972       4.868677 -5.696990      12.50821 8.582501 2.057209 6.688249 3.045115 1.894252       3.674893 0.03 
1 1 1 1   34 1  o 22.27575 1.873067  71.87234       11.54938 15.24523      -68.5  102.1127       15.49686 34.09093       17.32165 26.45551 2.114185 14.35669 4.109609 12.09882       4.621543 0.05 
1 1 1 1   34 2  o 9.613913 2.690139  14.15814       7.508592 2.970469      29.3   18.63314       10.04128 8.481971       11.30889 10.92311 3.129669 8.576856 3.318009 2.346256       4.561142 0.00 
1 1 1 1   34 3  o 14.40565 2.263747  30.95596       8.810946 10.28929      16.7   29.12323       13.22798 32.41753       11.81287 13.46555 3.488315 14.42056 3.028525 -0.9550037     4.619557 0.02 
1 1 1 1   34 4  o 13.73361 2.331300  28.32631       8.625759 5.252288      -144.5 43.27426       13.31295 17.51065       11.32426 16.73997 2.954456 10.61350 3.386524 6.126467       4.494147 0.01 
1 1 1 1   34 5  o 10.28994 2.707164  16.40385       7.886199 7.718360      -28.5  5.960236       11.24358 26.51675       11.06412 8.034040 3.244050 12.95586 3.098457 -4.921824      4.486011 0.01 
1 1 1 1   34 6  o 17.70811 1.939373  45.93365       9.438228 13.52795      -150.3 54.63709       15.10288 40.35660       12.08973 18.78922 2.976052 16.20670 2.769399 2.582521       4.065274 0.04 
1 1 1 1   34 7  o 22.87556 1.640915  75.53579       10.41775 16.63424      8.8    105.9322       18.41331 61.22508       12.63430 26.57019 2.510182 20.28448 2.268121 6.285707       3.383104 0.07 
1 1 1 1   34 8  o 9.400223 3.976451  7.056972       18.00143 13.40620      119.7  0.000000       0.000000 7.056972       18.00143 ?        ?        9.400223 3.976451 ?              ?        0.02 
1 1 1 1   34 9  o 16.93619 2.983421  45.28919       13.60145 7.479163      -151.7 78.75685       17.50339 -5.724647      21.60993 22.53705 2.842935 8.625381 3.955562 13.91167       4.871217 0.02 
1 1 1 1   34 10 o 22.47239 1.814898  74.00959       11.29808 7.547299      -119.5 84.54330       19.85488 68.96552       13.73937 22.99537 3.175048 21.36417 2.340052 1.631193       3.944207 0.03 
1 1 1 1   34 11 f 17.00429 2.187235  43.68562       10.15080 12.33783      98.0   28.76038       17.60883 51.11382       12.42257 12.63514 4.234828 18.20637 2.508803 -5.571226      4.922181 0.04 
1 1 1 1   34 12 o 16.18360 3.909255  46.47794       17.47572 15.49161      -135.0 63.05896       20.18941 -3.065100      34.89870 18.90897 3.949206 10.27370 4.817912 8.635262       6.229647 0.04 
1 1 1 1   34 13 o 12.15278 4.353460  27.63365       18.75051 11.66417      14.3   27.63365       18.75051 0.000000       0.000000 12.15278 4.353460 ?        ?        ?              ?        0.03 
1 1 1 1   34 14 o 13.11720 4.154443  32.87786       17.06872 4.821582      16.8   41.24995       21.07237 16.90484       29.10649 14.20389 4.627486 10.91685 4.831398 3.287048       6.689995 0.01 
1 1 1 1   34 15 o 16.42247 4.013611  50.47819       18.25724 6.879840      -87.5  71.61450       22.62692 11.04200       30.90710 19.33050 4.300551 10.41781 4.759833 8.912692       6.414886 0.02 
1 1 1 1   34 16 o 18.78166 3.770536  64.20981       19.09739 2.025150      -34.3  72.56936       23.82222 49.17529       31.94740 18.93218 4.558577 13.72483 5.493813 5.207351       7.138810 0.01 
1 1 1 1   34 17 o 17.70168 5.685478  81.25858       31.87877 3.862427      -22.7  0.000000       0.000000 81.25858       31.87877 ?        ?        17.70168 5.685478 ?              ?        0.02 
1 1 1 1   35 0  o 16.90571 1.508177  41.26925       7.048828 4.659578      -91.4  49.68877       8.218337 17.83997       13.70944 18.52394 1.603743 10.65664 3.731498 7.867304       4.061535 0.01 
1 1 1 1   35 1  o 19.87993 1.805182  57.70661       9.917233 24.22888      -6.4   101.3106       14.82331 22.37490       13.34332 26.23759 2.038109 11.65295 3.670943 14.58464       4.198775 0.09 
1 1 1 1   35 2  o 26.69377 1.567871  102.7396       11.64165 7.617017      -154.3 147.0675       19.34197 77.55895       14.57790 31.48738 2.212724 22.75392 2.325807 8.733463       3.210222 0.04 
1 1 1 1   35 3  o 16.07725 2.357265  39.14402       10.27402 18.97319      161.1  63.02076       14.22317 13.09238       14.85684 20.33455 2.560139 9.806043 3.800447 10.52850       4.582326 0.06 
1 1 1 1   35 4  o 6.991785 2.699811  5.576715       7.477232 6.724813      33.7   -1.157481      10.08111 13.81170       11.14800 6.440374 2.847145 9.545082 3.363104 -3.104708      4.406439 0.01 
1 1 1 1   35 5  o 8.131717 2.786290  9.746109       7.625693 7.428455      -89.5  20.31942       10.77232 -0.8746001     10.79644 11.14353 3.256311 6.675926 2.949072 4.467602       4.393244 0.01 
1 1 1 1   35 6  o 10.34600 3.358742  17.39762       11.10665 17.17731      -36.9  22.21004       13.50147 7.324188       19.53386 11.47044 3.701513 9.492097 4.082097 1.978345       5.510418 0.03 
1 1 1 1   35 7  o 7.116752 2.738647  6.092536       7.675027 13.56301      43.3   -1.811751      12.03918 11.50436       9.961788 6.846472 3.063671 8.799953 3.170616 -1.953480      4.408956 0.02 
1 1 1 1   35 8  o 8.780571 2.807305  12.13165       7.778780 8.414515      161.0  16.49425       12.72811 9.530763       9.827708 10.08860 3.589837 8.287898 3.120291 1.800699       4.756380 0.01 
1 1 1 1   35 9  o 13.91879 2.366019  30.08343       8.871915 7.535600      -141.2 34.75690       16.29133 28.11311       10.57805 13.79891 3.996542 13.08999 2.961803 0.7089195      4.974397 0.02 
1 1 1 1   35 10 o 18.18878 2.539205  51.85939       12.55244 2.614461      151.4  0.000000       0.000000 51.85939       12.55244 ?        ?        18.18878 2.539205 ?              ?        0.01 
1 1 1 1   35 11 o 8.049236 2.899778  9.730736       8.332275 11.05642      152.3  14.63609       18.22792 8.434981       9.368349 9.931201 4.084843 7.868672 3.026304 2.062529       5.083745 0.02 
1 1 1 1   35 12 o 6.982639 3.226391  -4.840971      14.76202 11.52301      -118.6 12.33870       17.49522 -47.30376      27.50529 9.447852 3.953704 6.977917 3.481245 2.469935       5.267907 0.01 
1 1 1 1   35 13 o 8.097099 3.544476  4.624901       15.27294 6.171450      28.4   25.09372       18.00019 -47.99126      28.85959 11.34211 4.232642 7.109611 3.549891 4.232502       5.524218 0.01 
1 1 1 1   35 14 o 7.465015 3.360636  0.5617592      14.72899 7.496184      -173.4 1.354946       16.83259 -2.030032      30.42728 7.913914 3.574938 9.278247 4.395819 -1.364333      5.665987 0.01 
1 1 1 1   35 15 o 9.583551 4.112885  14.12238       19.75229 7.623281      -55.3  14.12238       19.75229 0.000000       0.000000 9.583551 4.112885 ?        ?        ?              ?        0.01 
1 1 1 1   35 16 o 13.87332 4.221618  40.04117       17.82341 4.787795      122.8  40.65794       22.19110 38.92009       29.91815 13.19316 4.734876 12.23856 5.148981 0.9545946      6.995073 0.01 
1 1 1 1   36 0  o 17.80953 1.988038  47.49472       9.723578 10.21437      -49.9  87.99989       14.34322 13.04890       13.22695 24.17240 2.146094 9.391732 3.600046 14.78067       4.191187 0.04 
1 1 1 1   36 1  o 10.86286 3.516028  20.07620       12.17653 14.65610      63.4   0.000000       0.000000 20.07620       12.17653 ?        ?        10.86286 3.516028 ?              ?        0.03 
1 1 1 1   36 2  o 11.75789 3.713881  24.25181       13.64882 8.763562      -143.9 0.000000       0.000000 24.25181       13.64882 ?        ?        11.75789 3.713881 ?              ?        0.02 
1 1 1 1   36 3  f 15.61290 2.158719  37.12505       9.164843 5.657084      -155.2 55.95480       13.83099 22.38541       12.23699 18.80769 2.710252 11.38702 3.504336 7.420672       4.430106 0.02 
1 1 1 1   36 4  o 15.51168 3.076328  39.71743       12.86122 7.607914      35.8   53.98779       14.74074 -5.782632      26.32134 18.20616 3.002519 9.007843 4.211286 9.198318       5.172045 0.02 
1 1 1 1   36 5  o 8.233526 2.967192  10.19623       8.725086 12.58317      -122.2 -1.563488      11.96508 23.55075       12.75062 6.761404 3.037665 11.55921 3.580572 -4.797806      4.695520 0.02 
1 1 1 1   36 6  o 19.02176 1.900191  54.18266       9.963546 11.60371      74.2   104.4426       18.53881 33.76896       11.81494 25.75231 2.612770 14.22543 3.063374 11.52688       4.026267 0.04 
1 1 1 1   36 7  o 13.23334 2.459848  27.75329       8.760029 4.930812      -75.1  45.71870       16.78009 21.02278       10.27069 15.85847 3.830621 11.08965 3.161304 4.768825       4.966639 0.01 
1 1 1 1   36 8  o 8.324722 2.898040  10.92234       8.262243 2.316133      -156.9 24.11976       16.11799 6.218429       9.622684 11.33812 4.039138 7.401080 2.996564 3.937040       5.029317 0.00 
1 1 1 1   36 9  o 5.125038 2.363653  -4.144970      7.869563 3.655069      69.0   3.647565       15.59173 -6.808692      9.115896 8.031769 3.546178 5.225635 2.454324 2.806134       4.312665 0.00 
1 1 1 1   36 10 o 13.75669 3.087812  32.51472       11.57605 18.18497      116.1  49.40446       19.57561 23.43241       14.35497 15.61181 4.334483 11.13242 3.822584 4.479385       5.779263 0.05 
1 1 1 1   36 11 o 10.47398 2.746641  18.45372       8.135024 16.04022      -36.1  44.68745       19.21381 12.72382       8.979597 14.66031 4.366037 8.743013 3.022449 5.917298       5.310130 0.03 
1 1 1 1   36 12 o 7.890901 3.858839  -21.96178      28.29820 10.94809      136.2  0.000000       0.000000 -21.96178      28.29820 ?        ?        7.890901 3.858839 ?              ?        0.01 
1 1 1 1   36 13 o 11.88647 4.094003  29.47032       16.46977 7.270811      -50.3  45.43224       19.45538 -10.89686      30.93937 14.44920 4.413399 8.607875 4.169473 5.841323       6.071457 0.02 
1 1 1 1   36 14 o 11.05296 3.980454  24.97429       15.69833 4.908011      -84.9  26.75518       18.56756 20.51039       29.39641 11.15662 4.268159 10.38452 4.704380 0.7721043      6.352037 0.01 
1 1 1 1   37 0  o 16.84219 2.162963  43.80275       9.943232 11.47545      147.9  94.56934       15.92937 11.39519       12.72720 24.63186 2.342855 8.789689 3.484199 15.84217       4.198644 0.05 
1 1 1 1   37 1  o 13.49536 2.559636  29.37496       9.298000 10.25425      -104.8 47.55203       14.69331 17.23455       12.00809 16.59838 3.284749 9.942254 3.491460 6.656131       4.793733 0.03 
1 1 1 1   37 2  o 18.10916 2.070838  50.22809       10.28927 1.873835      -28.0  130.8731       18.56667 14.48293       12.36101 29.02657 2.308433 9.347065 3.503571 19.67950       4.195697 0.01 
1 1 1 1   37 3  o 5.451760 2.690638  -24.92437      14.80658 8.410861      27.7   0.000000       0.000000 -24.92437      14.80658 ?        ?        5.451760 2.690638 ?              ?        0.01 
1 1 1 1   37 4  f 8.135429 2.964022  10.32552       8.737583 6.684368      -99.2  -5.501903      15.66377 17.47516       10.52770 7.037478 3.276326 9.983266 3.271967 -2.945788      4.630343 0.01 
1 1 1 1   37 5  o 11.29263 2.945686  21.87057       9.389374 6.979208      91.5   65.86624       18.98120 7.617327       10.80378 18.96181 3.715820 7.780199 3.165905 11.18161       4.881626 0.02 
1 1 1 1   37 6  o 6.771235 2.795818  4.607471       8.582479 9.881248      -122.1 9.659364       17.13747 2.916292       9.915501 8.849327 3.814766 6.759369 2.907634 2.089958       4.796537 0.01 
1 1 1 1   37 7  o 4.627605 2.216971  -9.016560      8.194290 7.218124      -64.1  -3.046003      15.63798 -11.27643      9.620889 7.192702 3.322489 4.899083 2.361188 2.293620       4.076045 0.01 
1 1 1 1   37 8  o 8.071848 3.093826  10.00656       9.768068 8.344044      11.9   35.76905       17.92591 -0.8738330     11.64956 12.97720 4.270427 6.581678 2.973502 6.395520       5.203677 0.01 
1 1 1 1   37 9  o 18.23800 2.169358  52.19468       10.83764 6.168776      132.0  74.82283       21.16704 44.15518       12.61683 19.57129 4.006092 16.08868 2.914114 3.482607       4.953870 0.02 
1 1 1 1   37 10 o 7.739434 3.186562  7.948431       11.10724 4.172486      -110.5 29.84892       19.19389 -3.078105      13.61933 11.53258 4.356514 6.697690 3.096239 4.834893       5.344708 0.01 
1 1 1 1   37 11 o 6.652661 3.051110  -1.849343      12.86064 7.709919      70.7   -4.176558      17.87944 0.6455782      18.51245 7.341372 3.444603 7.844412 3.620483 -0.5030398     4.997318 0.01 
1 1 1 1   37 12 o 6.575952 3.009763  -1.590519      12.42893 4.676304      102.8  -4.909890      17.27065 1.975409       17.90058 7.162959 3.368610 7.860637 3.603085 -0.6976781     4.932520 0.01 
1 1 1 1   38 0  o 8.349778 3.006434  11.66409       8.955061 1.714769      -142.0 31.79684       13.46327 -4.310596      11.99266 12.85940 3.603650 6.216755 2.884867 6.642647       4.616140 0.00 
1 1 1 1   38 1  o 9.801610 3.676278  18.09255       13.61424 9.630339      -88.2  25.26560       15.34006 -8.513532      29.54376 11.10864 3.942200 8.524416 4.115721 2.584227       5.699132 0.02 
1 1 1 1   38 2  o 5.593404 2.534626  -1.807526      8.540508 5.747754      113.9  13.73853       13.35975 -12.55137      11.10627 8.982441 3.566799 5.205808 2.515900 3.776633       4.364837 0.01 
1 1 1 1   38 3  o 5.695105 2.552519  -0.8030402     8.393080 2.184876      -58.9  1.489200       13.32936 -2.308935      10.80380 7.153156 3.210522 6.145876 2.810348 1.007280       4.266791 0.00 
1 1 1 1   38 4  o 10.10962 3.058050  18.35326       9.371566 4.868806      42.1   56.54681       17.96231 4.068184       10.98521 16.96731 3.874484 7.060926 3.049073 9.906387       4.930362 0.01 
1 1 1 1   38 5  o 4.704006 2.300854  -14.80874      10.07623 7.797525      -176.5 0.000000       0.000000 -14.80874      10.07623 ?        ?        4.704006 2.300854 ?              ?        0.01 
1 1 1 1   38 6  o 10.19156 3.077453  18.91309       9.496736 2.765847      46.1   39.13016       19.91890 12.96563       10.80368 12.81733 4.497127 8.636491 3.267122 4.180842       5.558618 0.01 
1 1 1 1   38 7  o 6.666287 2.796939  4.558659       8.790191 4.121018      -61.3  17.05380       17.87975 0.5760002      10.09433 9.482388 3.984400 6.296260 2.812247 3.186128       4.876903 0.01 
1 1 1 1   38 8  o 5.236291 2.425910  -3.816354      8.428013 2.141725      -38.1  9.399642       16.67482 -8.350985      9.767470 8.430137 3.696555 5.141003 2.451279 3.289134       4.435458 0.00 
1 1 1 1   38 9  o 7.677553 3.291493  7.066303       12.62623 4.482083      91.5   -0.1678262E-01 17.02379 15.72662       18.82400 7.467528 3.455477 9.295438 4.002490 -1.827910      5.287745 0.01 
1 1 1 1   39 0  o 4.433236 2.142518  -9.635699      8.054173 11.56348      53.3   2.175171       11.59111 -20.66220      11.19962 6.758470 3.016469 4.593065 2.279814 2.165405       3.781089 0.01 
1 1 1 1   39 1  o 7.100800 2.972920  6.235425       9.898908 3.081575      -132.1 0.7008672      13.24658 13.23462       14.89657 6.874976 3.131516 8.693718 3.643886 -1.818742      4.804612 0.01 
1 1 1 1   39 2  o 4.932763 2.352211  -7.738187      8.998368 3.149469      -148.3 -10.48245      13.43710 -5.506879      12.11636 5.857312 2.814684 5.991655 2.818935 -0.1343431     3.983572 0.00 
1 1 1 1   39 3  f 16.14786 2.389659  43.07673       10.45601 6.883648      -14.6  100.2985       19.48545 19.93693       12.39109 23.73321 3.005940 9.931084 3.541116 13.80213       4.644908 0.03 
1 1 1 1   39 4  o 6.626605 2.820599  4.347201       9.153097 9.557012      145.9  36.95308       16.85238 -9.296016      10.90114 12.70481 4.138215 5.331715 2.555027 7.373098       4.863434 0.02 
1 1 1 2   0  0  o 338.9088 5.083001  16062.31       481.0537 46.38473      0.0    16062.31       481.0537 16062.31       481.0537 338.9088 5.083001 338.9088 5.083001 0.000000       0.000000 0.18 
1 1 1 2   0  1  o 595.2158 8.745260  49580.05       1453.606 49.80960      0.0    49580.05       1453.606 49580.05       1453.606 595.2158 8.745260 595.2158 8.745260 0.000000       0.000000 0.32 
1 1 1 2   0  2  o 478.7468 7.071827  32062.62       945.4417 71.67850      0.0    32062.62       945.4417 32062.62       945.4417 478.7468 7.071827 478.7468 7.071827 0.000000       0.000000 0.39 
1 1 1 2   0  3  o 302.4992 6.492384  12808.49       548.1351 110.7312      0.0    12808.49       548.1351 12808.49       548.1351 302.4992 6.492384 302.4992 6.492384 0.000000       0.000000 0.39 
1 1 1 2   0  4  o 189.5671 3.058909  5024.664       161.9144 131.7658      0.0    5024.664       161.9144 5024.664       161.9144 189.5671 3.058909 189.5671 3.058909 0.000000       0.000000 0.35 
1 1 1 2   0  5  o 205.9702 3.279456  5932.002       188.6117 85.36224      0.0    5932.002       188.6117 5932.002       188.6117 205.9702 3.279456 205.9702 3.279456 0.000000       0.000000 0.33 
1 1 1 2   0  6  o 269.4815 4.140086  10155.74       311.5430 299.6125      0.0    10155.74       311.5430 10155.74       311.5430 269.4815 4.140086 269.4815 4.140086 0.000000       0.000000 0.97 
1 1 1 2   0  7  o 241.3063 3.761294  8143.426       253.4422 13.88198      0.0    8143.426       253.4422 8143.426       253.4422 241.3063 3.761294 241.3063 3.761294 0.000000       0.000000 0.13 
1 1 1 2   0  8  o 350.6862 7.476172  17229.49       731.7505 47.46597      180.0  17229.49       731.7505 17229.49       731.7505 350.6862 7.476172 350.6862 7.476172 0.000000       0.000000 0.52 
1 1 1 2   0  9  o 184.6987 3.031256  4770.232       156.3269 89.71455      0.0    4770.232       156.3269 4770.232       156.3269 184.6987 3.031256 184.6987 3.031256 0.000000       0.000000 0.38 
1 1 1 2   0  10 o 149.6461 2.605741  3131.473       108.8706 63.34087      0.0    3131.473       108.8706 3131.473       108.8706 149.6461 2.605741 149.6461 2.605741 0.000000       0.000000 0.13 
1 1 1 2   0  11 o 76.33508 1.925962  815.5999       41.01642 51.07489      180.0  815.5999       41.01642 815.5999       41.01642 76.33508 1.925962 76.33508 1.925962 0.000000       0.000000 0.04 
1 1 1 2   0  12 o 164.1607 2.803720  3768.283       128.5076 193.2218      0.0    3768.283       128.5076 3768.283       128.5076 164.1607 2.803720 164.1607 2.803720 0.000000       0.000000 0.33 
1 1 1 2   0  13 o 149.1518 2.644880  3110.945       110.1381 94.98682      180.0  3110.945       110.1381 3110.945       110.1381 149.1518 2.644880 149.1518 2.644880 0.000000       0.000000 0.16 
1 1 1 2   0  14 o 503.7644 7.459952  35510.43       1049.445 199.2264      0.0    35510.43       1049.445 35510.43       1049.445 503.7644 7.459952 503.7644 7.459952 0.000000       0.000000 0.86 
1 1 1 2   0  15 o 240.7139 5.400735  8112.491       362.8032 239.4052      180.0  8112.491       362.8032 8112.491       362.8032 240.7139 5.400735 240.7139 5.400735 0.000000       0.000000 0.67 
1 1 1 2   0  16 o 208.8129 3.394674  6098.554       197.9281 133.7954      0.0    6098.554       197.9281 6098.554       197.9281 208.8129 3.394674 208.8129 3.394674 0.000000       0.000000 0.44 
1 1 1 2   0  17 o 424.1769 6.351647  25208.06       752.3582 71.23357      180.0  25208.06       752.3582 25208.06       752.3582 424.1769 6.351647 424.1769 6.351647 0.000000       0.000000 0.51 
1 1 1 2   0  18 o 55.64036 2.172768  434.6110       33.65926 76.45616      0.0    434.6110       33.65926 434.6110       33.65926 55.64036 2.172768 55.64036 2.172768 0.000000       0.000000 0.10 
1 1 1 2   0  19 o 184.8413 4.379027  4789.578       225.8586 73.84102      180.0  4789.578       225.8586 4789.578       225.8586 184.8413 4.379027 184.8413 4.379027 0.000000       0.000000 0.32 
1 1 1 2   0  20 o 115.7158 2.372356  1874.042       76.62514 6.755087      0.0    1874.042       76.62514 1874.042       76.62514 115.7158 2.372356 115.7158 2.372356 0.000000       0.000000 0.02 
1 1 1 2   0  21 o 38.21732 2.588348  206.9928       27.34157 140.8665      0.0    206.9928       27.34157 206.9928       27.34157 38.21732 2.588348 38.21732 2.588348 0.000000       0.000000 0.13 
1 1 1 2   0  22 o 100.1459 2.303383  1404.313       64.37108 21.46614      180.0  1404.313       64.37108 1404.313       64.37108 100.1459 2.303383 100.1459 2.303383 0.000000       0.000000 0.05 
1 1 1 2   0  23 o 5.282347 3.719945  -24.95870      21.58579 39.92965      180.0  -24.95870      21.58579 -24.95870      21.58579 5.282347 3.719945 5.282347 3.719945 0.000000       0.000000 0.00 
1 1 1 2   0  24 o 70.45020 3.759789  701.2492       73.51974 47.93196      180.0  701.2492       73.51974 701.2492       73.51974 70.45020 3.759789 70.45020 3.759789 0.000000       0.000000 0.08 
1 1 1 2   0  25 o 166.8091 2.991899  3900.146       139.3356 23.13111      180.0  3900.146       139.3356 3900.146       139.3356 166.8091 2.991899 166.8091 2.991899 0.000000       0.000000 0.10 
1 1 1 2   0  26 o 43.52927 2.664982  268.3637       32.12930 31.17687      0.0    268.3637       32.12930 268.3637       32.12930 43.52927 2.664982 43.52927 2.664982 0.000000       0.000000 0.04 
1 1 1 2   0  27 o 30.38674 3.266433  134.1044       26.92253 55.34746      180.0  134.1044       26.92253 134.1044       26.92253 30.38674 3.266433 30.38674 3.266433 0.000000       0.000000 0.06 
1 1 1 2   0  28 o 77.12159 2.914301  839.5129       62.59056 1.644417      180.0  839.5129       62.59056 839.5129       62.59056 77.12159 2.914301 77.12159 2.914301 0.000000       0.000000 0.00 
1 1 1 2   0  29 f 44.69275 2.494602  283.3477       30.92582 40.63572      0.0    283.3477       30.92582 283.3477       30.92582 44.69275 2.494602 44.69275 2.494602 0.000000       0.000000 0.08 
1 1 1 2   0  30 o 24.55515 3.264672  89.71862       21.29227 33.96520      0.0    89.71862       21.29227 89.71862       21.29227 24.55515 3.264672 24.55515 3.264672 0.000000       0.000000 0.04 
1 1 1 2   0  31 o 32.99220 2.672812  156.9469       24.25325 32.04663      180.0  156.9469       24.25325 156.9469       24.25325 32.99220 2.672812 32.99220 2.672812 0.000000       0.000000 0.05 
1 1 1 2   0  32 o 8.061483 5.412729  -9.128462      34.40178 18.96192      0.0    -9.128462      34.40178 -9.128462      34.40178 8.061483 5.412729 8.061483 5.412729 0.000000       0.000000 0.01 
1 1 1 2   0  33 o 22.00467 3.601490  74.98682       20.36147 10.03560      180.0  74.98682       20.36147 74.98682       20.36147 22.00467 3.601490 22.00467 3.601490 0.000000       0.000000 0.01 
1 1 1 2   0  34 o 28.97321 2.858670  123.7309       22.58631 3.893264      180.0  123.7309       22.58631 123.7309       22.58631 28.97321 2.858670 28.97321 2.858670 0.000000       0.000000 0.01 
1 1 1 2   0  35 o 5.985968 3.974472  -2.982239      17.66516 5.837957      0.0    -2.982239      17.66516 -2.982239      17.66516 5.985968 3.974472 5.985968 3.974472 0.000000       0.000000 0.00 
1 1 1 2   1  0  o 619.6973 9.095196  53780.04       1574.717 37.63428      -171.8 53780.04       1574.717 0.000000       0.000000 619.6973 9.095196 ?        ?        ?              ?        0.25 
1 1 1 2   1  1  o 257.7855 2.795392  9285.373       201.3316 70.14711      37.8   9229.309       283.0267 9342.805       286.4559 256.9763 3.942063 258.5508 3.965528 -1.574524      5.591536 0.20 
1 1 1 2   1  2  o 379.4487 4.618932  20126.24       489.6722 57.64524      20.0   19862.33       591.4455 20701.37       873.1060 376.8955 5.616722 384.5766 8.125934 -7.681061      9.878177 0.26 
1 1 1 2   1  3  o 770.9009 7.970146  83174.80       1716.626 96.64356      17.6   83923.77       2451.071 82453.76       2404.937 773.6225 11.34008 766.8465 11.22495 6.776001       15.95609 0.68 
1 1 1 2   1  4  o 311.3840 3.328852  13549.43       289.6021 70.78574      18.0   13431.87       405.8287 13671.40       413.3944 309.9787 4.685976 312.7283 4.731366 -2.749603      6.659144 0.31 
1 1 1 2   1  5  o 318.1073 3.922398  14143.80       348.6070 93.89188      -113.3 14038.35       598.8600 14197.85       428.7357 316.7477 6.767075 318.6702 4.815455 -1.922485      8.305535 0.50 
1 1 1 2   1  6  o 214.5734 2.772075  6434.041       166.1849 27.29994      -53.1  6489.229       290.0817 6407.080       202.7555 215.4157 4.819834 214.1048 3.389498 1.310867       5.892325 0.16 
1 1 1 2   1  7  o 410.2598 4.990695  23545.72       572.0458 83.31992      116.4  23432.26       985.5689 23603.36       702.4865 408.6965 8.631281 410.6153 6.123391 -1.918793      10.58277 0.78 
1 1 1 2   1  8  o 407.9478 4.297722  23271.50       489.8394 62.76324      -122.2 23068.59       686.1508 23482.39       699.5176 405.9662 6.049491 409.5826 6.112886 -3.616364      8.600217 0.65 
1 1 1 2   1  9  o 308.9898 3.835114  13345.12       331.0803 59.89427      -108.6 13015.93       395.3073 14118.56       605.9335 305.1139 4.637266 317.6169 6.828267 -12.50299      8.254058 0.40 
1 1 1 2   1  10 o 367.2366 5.512256  18855.94       565.5698 149.3083      92.3   19612.82       832.5264 18207.27       770.7176 374.3592 7.959737 360.7206 7.647396 13.63858       11.03812 0.61 
1 1 1 2   1  11 o 214.6764 2.425706  6438.916       145.4901 22.17965      -52.6  6384.583       203.8925 6495.278       207.6674 213.7535 3.414109 215.5979 3.447569 -1.844421      4.851996 0.05 
1 1 1 2   1  12 o 313.8513 3.376859  13764.45       296.1064 148.0142      20.7   13599.01       413.4581 13938.65       424.2663 311.9140 4.744449 315.7825 4.808831 -3.868500      6.755342 0.45 
1 1 1 2   1  13 o 495.3223 5.985178  34309.85       828.2774 86.61580      28.2   34353.98       1015.565 34222.18       1431.419 495.5085 7.335774 494.1636 10.36777 1.344849       12.70056 0.44 
1 1 1 2   1  14 o 261.8203 4.075789  9581.856       298.1438 89.31435      64.9   9581.856       298.1438 0.000000       0.000000 261.8203 4.075789 ?        ?        ?              ?        0.29 
1 1 1 2   1  15 o 320.1050 3.446150  14322.78       308.2034 125.3076      123.9  14359.23       436.8804 14286.66       434.8575 320.4151 4.880212 319.6053 4.869924 0.8098450      6.894391 0.49 
1 1 1 2   1  16 o 166.9707 2.350980  3896.218       109.6731 55.40376      64.5   4044.787       196.5539 3829.050       132.1594 170.0498 4.137087 165.5087 2.858028 4.541122       5.028301 0.16 
1 1 1 2   1  17 o 139.8711 1.825387  2734.009       71.33354 86.24969      -67.5  2711.607       100.1830 2757.046       101.5935 139.2711 2.574673 140.4325 2.589330 -1.161453      3.651517 0.22 
1 1 1 2   1  18 o 153.2853 2.223096  3284.923       95.20715 102.6390      24.9   3187.323       159.7916 3338.641       118.5470 150.8295 3.794914 154.5014 2.746294 -3.671906      4.684390 0.35 
1 1 1 2   1  19 o 222.7833 2.539402  6941.930       158.0610 26.43404      -153.6 6821.255       219.7753 7071.223       227.4883 220.7069 3.564119 224.7053 3.623556 -3.998428      5.082627 0.14 
1 1 1 2   1  20 o 124.6655 1.990442  2172.952       69.32764 23.74685      -24.7  2153.440       85.10015 2211.456       119.5428 124.0764 2.454880 125.6139 3.409392 -1.537445      4.201237 0.07 
1 1 1 2   1  21 o 74.88736 1.539720  783.8856       32.21523 63.57567      80.2   795.9058       45.68505 771.9968       45.43441 75.40638 2.170738 74.26270 2.192194 1.143677       3.085096 0.11 
1 1 1 2   1  22 f 103.3223 1.642437  1492.470       47.41257 67.56810      58.3   1488.337       67.10706 1496.589       66.99609 103.1388 2.328818 103.4250 2.318532 -0.2862320     3.286181 0.16 
1 1 1 2   1  23 o 51.50663 2.076751  371.7506       29.82407 27.68854      -93.3  381.2989       35.26316 347.7600       55.89556 52.13585 2.427548 49.58944 4.070173 2.546413       4.739124 0.03 
1 1 1 2   1  24 o 39.64538 1.993843  220.4824       22.01395 49.47832      -122.9 205.9487       31.27428 234.7553       30.99248 38.21452 2.952064 40.84000 2.731899 -2.625477      4.022183 0.04 
1 1 1 2   1  25 f 28.58514 3.108548  116.0738       24.42677 41.71946      -39.4  97.91135       52.32203 121.1356       27.62164 25.71955 7.065346 29.15302 3.458519 -3.433470      7.866414 0.03 
1 1 1 2   1  26 o 81.53815 1.649458  930.6988       37.57621 13.18443      -151.7 929.8488       52.94073 931.5618       53.34314 81.38346 2.330722 81.45573 2.346383 -0.7226563E-01 3.307231 0.03 
1 1 1 2   1  27 o 7.364623 3.340370  -8.546287      14.87563 45.09703      61.2   -1.737654      22.46034 -13.86668      19.85447 10.11940 4.364766 8.265096 3.790768 1.854300       5.781099 0.01 
1 1 1 2   1  28 o 39.26919 1.876700  217.0131       20.53046 13.99478      -45.9  203.4861       29.06838 230.4772       29.00066 37.85732 2.767392 40.34145 2.586664 -2.484127      3.788045 0.02 
1 1 1 2   1  29 o 55.29194 1.792812  430.2871       27.65877 25.44558      -93.0  438.9530       36.38182 418.4196       42.57508 55.70023 2.343083 54.22569 2.819904 1.474545       3.666319 0.06 
1 1 1 2   1  30 o 54.24008 1.652884  414.4946       25.01880 16.07731      -91.2  425.4320       35.45463 403.6464       35.30968 54.72664 2.324091 53.28385 2.377841 1.442787       3.324986 0.04 
1 1 1 2   1  31 o 25.18012 2.705595  91.89466       18.73582 20.13476      130.9  108.8832       21.08048 28.01559       40.87731 27.40058 2.792652 15.65249 6.231356 11.74809       6.828521 0.02 
1 1 1 2   1  32 o 20.57100 2.522621  61.71207       14.19522 15.05340      19.1   51.35558       19.64300 73.03268       20.53697 18.19941 3.974710 22.03363 3.449164 -3.834219      5.262609 0.02 
1 1 1 2   1  33 o 18.26535 3.419439  51.05938       16.80875 6.178638      -81.0  -0.6802423E-01 30.98093 72.38756       20.00988 11.32513 4.999566 21.84324 3.388526 -10.51811      6.039683 0.01 
1 1 1 2   1  34 o 18.68546 3.069134  52.95057       15.46672 19.50575      -112.5 59.73604       24.69446 48.57056       19.84023 18.98547 4.684667 17.36159 4.147257 1.623882       6.256664 0.02 
1 1 1 2   1  35 o 16.74483 2.996441  42.81194       13.50364 22.80611      56.9   48.10982       18.94755 37.34352       19.25010 17.25760 4.006859 15.06235 4.338859 2.195243       5.905981 0.02 
1 1 1 2   2  0  o 424.4091 4.447920  25177.31       527.4150 35.67839      -178.7 24651.98       728.9142 25754.55       764.0829 419.8390 6.214166 429.1121 6.373220 -9.273102      8.901337 0.17 
1 1 1 2   2  1  o 357.7503 4.562917  17890.07       456.0720 20.84840      101.5  24865.75       749.1570 13782.45       574.8766 421.6451 6.359382 313.9013 6.554970 107.7438       9.132874 0.09 
1 1 1 2   2  2  o 404.6932 4.251424  22891.09       480.6968 77.44810      -117.0 22859.12       678.6554 22923.29       680.9664 404.3021 6.008036 404.8683 6.020064 -0.5661926     8.505156 0.34 
1 1 1 2   2  3  o 347.3380 3.680984  16860.06       357.2128 72.25488      -121.0 16969.37       508.5359 16753.60       501.8803 348.3913 5.224485 346.1711 5.189178 2.220215       7.363614 0.32 
1 1 1 2   2  4  o 372.2680 3.930962  19368.92       408.8513 126.8683      159.1  19486.68       581.6929 19253.95       574.7751 373.3052 5.577234 371.0715 5.544081 2.233765       7.863992 0.60 
1 1 1 2   2  5  o 629.8483 6.537539  55506.82       1150.432 136.3311      -177.0 55390.02       1622.705 55624.85       1631.243 628.6855 9.238370 630.0104 9.267446 -1.324951      13.08560 0.85 
1 1 1 2   2  6  o 116.5059 2.180342  1896.601       70.97142 79.87667      -126.3 0.000000       0.000000 1896.601       70.97142 ?        ?        116.5059 2.180342 ?              ?        0.29 
1 1 1 2   2  7  o 390.9664 4.126257  21374.13       450.7197 80.67062      102.9  21210.18       632.3499 21543.44       642.6016 389.2748 5.814205 392.3146 5.862683 -3.039856      8.256879 0.77 
1 1 1 2   2  8  o 130.8408 1.669978  2391.833       61.04708 69.02071      -25.6  2394.716       86.29774 2388.946       86.36954 130.9102 2.359474 130.7523 2.364289 0.1578827      3.340207 0.29 
1 1 1 2   2  9  o 432.6844 4.545705  26173.65       549.5197 73.51521      161.0  25962.60       770.3380 26392.33       784.1216 430.7701 6.400662 434.3140 6.462027 -3.543884      9.095398 0.58 
1 1 1 2   2  10 o 364.3002 3.864858  18547.23       393.3723 145.7735      -86.6  18304.65       548.7132 18803.74       564.2363 361.8372 5.427769 366.7325 5.506818 -4.895325      7.732123 0.58 
1 1 1 2   2  11 o 303.3540 3.772995  12859.78       319.7767 151.1797      24.5   12767.32       388.8518 13052.94       562.0316 302.2353 4.604983 305.5133 6.584454 -3.277985      8.034980 0.44 
1 1 1 2   2  12 o 86.69754 1.650580  1050.088       39.98104 140.9945      -55.6  1003.563       47.53169 1162.638       73.92809 84.75369 2.007307 91.17225 2.905969 -6.418556      3.531847 0.13 
1 1 1 2   2  13 o 128.2555 1.706758  2298.111       61.15875 154.3966      122.1  2349.122       87.79443 2250.019       85.24498 129.6653 2.423441 126.9009 2.404326 2.764427       3.413774 0.22 
1 1 1 2   2  14 o 320.9077 3.452331  14392.44       309.5305 145.6207      -17.9  14143.32       429.8351 14660.78       446.1024 318.0502 4.837215 323.8106 4.930973 -5.760406      6.907470 0.52 
1 1 1 2   2  15 f 296.4533 3.218131  12283.71       266.5452 229.7427      86.4   12199.34       374.4551 12370.36       379.4991 295.3542 4.537804 297.4152 4.567060 -2.060974      6.438144 0.69 
1 1 1 2   2  16 f 179.7771 2.142899  4516.534       107.6334 141.1756      -127.4 4521.637       152.2194 4511.432       152.2138 179.8465 3.029404 179.6433 3.032719 0.2032318      4.286569 0.41 
1 1 1 2   2  17 o 83.74883 2.108898  980.9280       49.30597 82.59878      -87.0  0.000000       0.000000 980.9280       49.30597 ?        ?        83.74883 2.108898 ?              ?        0.13 
1 1 1 2   2  18 o 178.8784 2.142564  4473.244       107.0786 6.750801      -152.9 4428.637       150.0515 4519.530       152.8513 177.9186 3.018617 179.7329 3.043903 -1.814285      4.286887 0.03 
1 1 1 2   2  19 o 96.69231 1.565360  1306.682       42.28798 47.93456      74.4   1325.299       60.13458 1288.468       59.47926 97.35587 2.210809 95.99323 2.217758 1.362633       3.131474 0.11 
1 1 1 2   2  20 o 85.36040 1.532007  1018.402       36.53660 47.98915      3.3    1039.054       52.22042 998.5979       51.13770 86.17176 2.170753 84.47662 2.168468 1.695145       3.068294 0.10 
1 1 1 2   2  21 o 143.2697 2.157304  2870.741       86.35278 82.38506      -119.0 2901.408       107.4898 2814.927       145.0098 143.9882 2.671956 141.6678 3.666745 2.320435       4.537000 0.27 
1 1 1 2   2  22 o 102.1053 1.921620  1457.954       54.81844 60.41414      -67.5  1511.804       67.27031 1351.509       94.57906 103.9486 2.316295 98.12967 3.455112 5.818924       4.159690 0.14 
1 1 1 2   2  23 o 20.86978 3.756767  62.99147       21.09955 37.07966      109.5  124.8957       46.38660 46.84216       23.69242 29.21694 5.886284 17.91667 4.681991 11.30027       7.521262 0.02 
1 1 1 2   2  24 o 90.79543 1.653177  1152.941       41.93670 31.42944      -49.5  1126.232       58.63139 1180.919       60.00745 89.65540 2.342691 91.80792 2.341363 -2.152519      3.312127 0.07 
1 1 1 2   2  25 o 121.8683 1.807393  2078.468       61.53954 50.04037      75.5   2134.388       87.91777 2024.750       86.16869 123.3871 2.550328 120.1736 2.566432 3.213531       3.618114 0.16 
1 1 1 2   2  26 o 97.73603 1.922649  1338.273       52.50077 47.11985      -133.0 1308.731       87.29615 1355.013       65.71297 96.34074 3.247847 98.26752 2.393483 -1.926773      4.034510 0.14 
1 1 1 2   2  27 o 76.08376 1.667167  811.1475       35.43903 48.93802      71.9   816.2001       50.55278 806.2650       49.69494 76.16302 2.378607 75.70358 2.352406 0.4594498      3.345383 0.13 
1 1 1 2   2  28 o 44.32211 1.799269  276.1909       22.23431 10.57921      135.6  290.6063       31.60012 262.0568       31.29031 45.33217 2.504741 43.01671 2.615891 2.315460       3.621686 0.02 
1 1 1 2   2  29 o 24.62356 2.319102  86.36419       15.76656 48.63817      -77.8  93.96373       22.81865 79.42157       21.81011 25.45930 3.284433 23.32884 3.450131 2.130459       4.763497 0.05 
1 1 1 2   2  30 o 30.04618 2.790921  129.9357       23.16083 19.60618      177.3  129.9357       23.16083 0.000000       0.000000 30.04618 2.790921 ?        ?        ?              ?        0.03 
1 1 1 2   2  31 o 20.78684 2.432572  62.46241       13.86062 27.66612      81.4   60.05857       19.11381 65.12846       20.12934 20.01403 3.548127 20.84669 3.585307 -0.8326511     5.044168 0.03 
1 1 1 2   2  32 o 17.92909 2.831203  47.61892       13.71189 26.97026      -98.2  49.24491       18.52938 45.65067       20.38647 17.86396 3.827717 17.02694 4.288428 0.8370171      5.748220 0.02 
1 1 1 2   2  33 o 22.10560 2.531658  71.63169       15.35399 8.775567      141.8  52.11626       22.87238 87.63953       20.71517 17.92647 4.557452 24.19298 3.138608 -6.266504      5.533645 0.01 
1 1 1 2   2  34 o 7.673652 3.420297  -3.502482      14.84980 21.91232      6.0    2.979163       30.79291 -5.466664      16.95114 11.41130 5.012944 7.992837 3.601135 3.418467       6.172340 0.01 
1 1 1 2   2  35 o 23.76591 3.355583  86.80074       21.66169 27.49720      158.3  86.80074       21.66169 0.000000       0.000000 23.76591 3.355583 ?        ?        ?              ?        0.04 
1 1 1 2   3  0  o 580.2429 6.958698  47101.60       1128.103 77.55155      52.7   47456.64       1393.098 46425.29       1922.683 582.2068 8.564331 575.2409 11.96320 6.965942       14.71278 0.48 
1 1 1 2   3  1  o 206.8559 2.665551  5978.735       154.0514 55.21566      -57.8  6054.527       191.0855 5838.014       260.3736 208.1514 3.285774 204.3650 4.560155 3.786346       5.620616 0.13 
1 1 1 2   3  2  o 648.8643 9.519921  58974.18       1725.830 127.3753      -105.8 58974.18       1725.830 0.000000       0.000000 648.8643 9.519921 ?        ?        ?              ?        0.72 
1 1 1 2   3  3  o 389.3404 4.097982  21186.55       445.7694 54.18158      -102.4 21101.73       627.7699 21272.82       633.0901 388.4624 5.784165 390.0323 5.809706 -1.569885      8.198125 0.31 
1 1 1 2   3  4  o 171.2852 1.993876  4099.008       95.41765 41.89922      25.1   4038.115       133.1524 4163.285       136.8036 169.9970 2.803476 172.6110 2.836730 -2.614044      3.988297 0.13 
1 1 1 2   3  5  o 315.0663 4.765162  13879.89       419.4600 78.29344      150.3  0.000000       0.000000 13879.89       419.4600 ?        ?        315.0663 4.765162 ?              ?        0.50 
1 1 1 2   3  6  o 57.75215 1.183895  465.9609       19.10259 32.45704      -77.5  472.2459       27.08966 459.7446       26.94123 58.11420 1.670172 57.33875 1.683561 0.7754593      2.371467 0.07 
1 1 1 2   3  7  o 243.9058 3.096513  8315.111       211.0114 85.79678      -19.2  8127.769       356.9306 8415.766       261.6263 241.0124 5.300703 245.3419 3.816794 -4.329514      6.531873 0.64 
1 1 1 2   3  8  o 358.5706 3.806659  17973.85       381.3550 142.4561      95.2   17928.39       537.7711 18019.84       540.8771 357.9893 5.376710 358.8994 5.394051 -0.9100952     7.616087 0.82 
1 1 1 2   3  9  o 628.0715 6.520891  55189.00       1144.266 128.7535      125.3  54713.39       1602.764 55683.43       1634.165 624.8982 9.180143 630.3933 9.278407 -5.495117      13.05235 0.81 
1 1 1 2   3  10 o 547.2270 5.705022  41868.99       872.2394 251.6122      -84.8  41313.04       1215.811 42458.59       1252.053 543.3531 8.008901 550.8198 8.135840 -7.466614      11.41641 0.84 
1 1 1 2   3  11 o 333.1005 5.042905  15509.84       469.3177 144.3171      63.4   15000.85       640.7556 16098.94       689.3345 327.4926 7.002934 339.2511 7.272738 -11.75854      10.09623 0.45 
1 1 1 2   3  12 o 173.5303 2.376747  4207.249       115.2309 34.34318      122.7  4132.285       139.0826 4371.349       205.7776 171.9710 2.894722 176.8539 4.164592 -4.882980      5.071808 0.07 
1 1 1 2   3  13 o 214.3779 2.432824  6421.273       145.7141 177.3540      -159.0 6499.096       208.2447 6346.618       203.9636 215.6528 3.456274 213.1087 3.425631 2.544052       4.866290 0.41 
1 1 1 2   3  14 f 260.3003 2.866220  9468.233       208.4467 243.7516      -41.8  9321.362       290.1096 9624.977       299.7006 258.2336 4.021041 262.4027 4.087977 -4.169098      5.734137 0.64 
1 1 1 2   3  15 o 249.7438 2.769934  8716.769       193.2747 131.9981      4.4    8761.522       274.5804 8672.819       272.0998 250.3302 3.925956 249.0606 3.910321 1.269577       5.541095 0.44 
1 1 1 2   3  16 o 156.1662 2.242582  3408.280       97.84672 45.08738      -44.4  3387.843       167.9973 3418.771       120.3703 155.6337 3.863561 156.3899 2.754863 -0.7561188     4.745142 0.13 
1 1 1 2   3  17 o 293.1484 3.191765  12019.69       261.4142 137.3171      -136.6 11849.44       364.4360 12200.14       375.1895 290.8898 4.484169 295.1523 4.549815 -4.262543      6.388160 0.61 
1 1 1 2   3  18 o 206.5988 2.761416  5970.287       159.3934 29.29337      -72.6  5677.598       264.0276 6138.129       199.9386 201.2262 4.696280 209.4111 3.417323 -8.184891      5.808024 0.14 
1 1 1 2   3  19 o 149.1668 1.908765  3110.536       79.54913 39.44478      58.0   3080.805       111.5957 3141.250       113.4255 148.3999 2.691553 149.8472 2.709263 -1.447311      3.818975 0.14 
1 1 1 2   3  20 o 101.1568 1.600675  1430.280       45.23858 79.42405      -164.3 1392.307       62.95032 1470.836       65.05564 99.77644 2.258183 102.5510 2.270567 -2.774536      3.202322 0.20 
1 1 1 2   3  21 o 96.54290 1.873619  1303.195       50.53735 101.0720      -66.7  1322.971       61.19939 1260.797       89.60690 97.25339 2.252327 94.80349 3.388483 2.449898       4.068759 0.22 
1 1 1 2   3  22 o 198.3220 2.351489  5503.423       130.2940 65.40389      -1.1   5521.770       184.2755 5485.082       184.2517 198.4906 3.322897 197.8280 3.333596 0.6625977      4.706857 0.28 
1 1 1 2   3  23 o 39.88839 1.910517  223.0642       21.22970 33.94324      139.6  222.1983       30.31525 223.8975       29.73969 39.73468 2.747663 39.89377 2.683830 -0.1590919     3.840910 0.03 
1 1 1 2   3  24 o 110.7482 1.733432  1715.594       53.63575 31.59237      135.1  1731.245       76.19742 1700.224       75.51205 111.1804 2.453021 110.1798 2.453033 1.000587       3.469104 0.08 
1 1 1 2   3  25 o 71.80470 1.850040  722.1302       37.08369 87.51219      137.6  703.9228       59.04424 733.9913       47.65562 70.74384 2.994065 72.33365 2.361269 -1.589813      3.813137 0.16 
1 1 1 2   3  26 o 59.02105 1.716749  488.1958       28.27892 17.66097      58.7   519.4509       40.61377 458.7829       39.39876 60.79156 2.395910 57.11347 2.474943 3.678089       3.444667 0.03 
1 1 1 2   3  27 o 37.91988 2.015878  202.3638       21.28034 37.75591      -32.1  203.3954       30.87084 201.4298       29.37477 37.86013 2.941535 37.70147 2.808907 0.1586647      4.067258 0.05 
1 1 1 2   3  28 o 21.14854 2.784076  64.26341       16.05110 43.59158      -125.1 64.79680       24.27852 63.84925       21.39358 20.88446 4.304096 20.84271 3.814343 0.4175377E-01  5.751040 0.04 
1 1 1 2   3  29 o 54.24056 2.141259  415.5863       32.38545 42.42949      132.5  421.6664       36.73147 394.3572       68.63573 54.55453 2.415879 51.69745 4.807008 2.857082       5.379944 0.10 
1 1 1 2   3  30 o 27.39835 2.086817  106.7888       15.85404 10.65515      120.1  103.0947       22.46021 110.4572       22.38201 26.63925 3.074050 27.62715 2.945045 -0.9878941     4.257120 0.01 
1 1 1 2   3  31 o 34.80709 2.022629  172.4212       19.58483 7.740200      -28.5  175.5675       25.78587 168.1318       30.10796 34.89078 2.665386 33.89909 3.217462 0.9916916      4.178080 0.01 
1 1 1 2   3  32 o 22.89076 2.600612  76.48061       16.33762 12.31204      -93.3  115.5572       26.05127 51.14920       20.97492 27.80167 3.426278 18.03899 4.234740 9.762688       5.447238 0.01 
1 1 1 2   3  33 o 17.29226 2.773942  44.61427       12.94871 14.19543      153.8  46.99997       17.66800 41.84582       19.03254 17.34645 3.754673 16.18663 4.179687 1.159815       5.618483 0.01 
1 1 1 2   3  34 o 27.24650 2.064517  107.3103       15.59897 15.52009      140.4  113.2622       22.24659 101.5537       21.87856 27.53806 2.936738 25.98366 3.073163 1.554392       4.250736 0.02 
1 1 1 2   4  0  o 771.2770 7.972455  83260.17       1717.961 159.8360      -107.0 82452.67       2403.658 84103.44       2456.326 766.8055 11.21958 774.4083 11.35286 -7.602783      15.96140 0.82 
1 1 1 2   4  1  o 455.2119 6.739169  28986.91       857.0985 107.2495      -58.3  28986.91       857.0985 0.000000       0.000000 455.2119 6.739169 ?        ?        ?              ?        0.54 
1 1 1 2   4  2  o 340.0968 4.164029  16166.43       395.6646 41.99810      105.9  16112.35       483.1619 16276.54       689.3992 339.4832 5.094055 341.0723 7.234582 -1.589142      8.848083 0.21 
1 1 1 2   4  3  o 335.0420 7.131886  15707.45       667.5971 90.08658      -116.8 15707.45       667.5971 0.000000       0.000000 335.0420 7.131886 ?        ?        ?              ?        0.45 
1 1 1 2   4  4  o 530.9987 5.528569  39433.59       820.1948 143.5761      18.0   39444.93       1160.066 39422.24       1159.795 530.7699 7.822861 530.6172 7.823285 0.1527100      11.06350 0.83 
1 1 1 2   4  5  o 111.9152 1.498868  1749.864       46.86659 154.2908      77.5   1760.565       66.46409 1739.281       66.09617 112.2511 2.119267 111.5705 2.120391 0.6805649      2.997891 0.43 
1 1 1 2   4  6  o 299.3628 3.216799  12526.55       269.0497 29.00987      -77.5  12487.37       379.1669 12566.29       381.8347 298.8071 4.541807 299.7485 4.559399 -0.9413757     6.435536 0.32 
1 1 1 2   4  7  o 408.7148 4.306335  23360.31       491.7439 39.93990      -145.8 23420.81       696.9907 23300.35       693.8816 409.0272 6.099075 407.9756 6.087520 1.051666       8.617228 0.53 
1 1 1 2   4  8  o 243.9744 3.100834  8318.756       211.3652 133.5714      30.0   8001.727       351.8391 8497.777       264.3911 239.1823 5.265071 246.5570 3.838120 -7.374771      6.515531 0.66 
1 1 1 2   4  9  o 172.2061 2.341605  4143.378       112.6608 74.50635      -74.2  3892.009       184.0966 4293.880       142.4492 166.8735 3.948641 175.2973 2.908533 -8.423859      4.904216 0.21 
1 1 1 2   4  10 o 371.7533 4.550730  19316.26       472.6577 80.77960      39.2   19149.38       573.3804 19670.12       834.9337 370.0959 5.545207 374.9354 7.970485 -4.839447      9.709682 0.33 
1 1 1 2   4  11 o 478.7403 5.013560  32037.55       670.5899 99.72577      -55.5  31719.98       938.0084 32369.54       959.0566 476.2124 7.050099 481.0561 7.135718 -4.843719      10.03107 0.45 
1 1 1 2   4  12 o 237.7852 2.644867  7900.161       175.7112 233.5030      -100.4 7992.689       251.0302 7811.281       246.0316 239.1497 3.757035 236.4209 3.724723 2.728745       5.290452 0.52 
1 1 1 2   4  13 o 225.6112 2.925994  7112.519       184.4357 182.0644      171.2  7301.354       231.6102 6785.235       304.9145 228.5694 3.626843 220.3019 4.953920 8.267517       6.139651 0.44 
1 1 1 2   4  14 o 323.0258 4.010928  14586.26       361.9869 190.9964      -99.0  14433.66       619.6490 14665.31       446.0033 321.1220 6.906610 323.8450 4.929354 -2.723022      8.485269 0.63 
1 1 1 2   4  15 o 266.5794 2.933778  9932.496       218.5067 100.9958      -61.4  9838.842       305.8553 10030.12       312.2749 265.2527 4.127105 267.8156 4.173404 -2.562958      5.869437 0.39 
1 1 1 2   4  16 f 76.09367 1.462050  809.0214       31.08291 71.43768      72.0   800.8574       43.72619 817.3607       44.19328 75.67329 2.070124 76.44955 2.070955 -0.7762604     2.928185 0.10 
1 1 1 2   4  17 o 122.9747 1.696852  2113.367       58.30028 46.62274      132.8  2059.693       80.76104 2171.775       84.24753 121.3811 2.381443 124.6385 2.419325 -3.257393      3.394761 0.11 
1 1 1 2   4  18 o 78.52707 1.478070  861.7596       32.42837 98.51078      -15.6  857.6278       45.49551 866.0267       46.23470 78.29623 2.081624 78.67764 2.105214 -0.3814087     2.960589 0.19 
1 1 1 2   4  19 o 63.55621 1.741349  565.0490       30.89194 101.2570      107.7  556.3015       54.75088 569.1344       37.41668 62.96673 3.121948 63.76599 2.103100 -0.7992592     3.764251 0.16 
1 1 1 2   4  20 o 185.1756 2.563473  4797.364       132.6244 84.80783      -129.5 4775.761       160.9553 4843.050       234.0645 184.6914 3.119232 185.7625 4.509899 -1.071091      5.483502 0.37 
1 1 1 2   4  21 o 55.30315 1.595461  427.8875       24.62593 52.60729      26.6   423.8932       34.76392 431.9106       34.88907 55.00216 2.267097 55.52171 2.253821 -0.5195541     3.196786 0.07 
1 1 1 2   4  22 o 76.26117 1.855869  813.2816       39.54228 6.236526      119.5  732.5686       68.86195 852.9881       48.29902 72.20750 3.423138 78.05190 2.217095 -5.844398      4.078405 0.01 
1 1 1 2   4  23 o 105.6667 1.695214  1561.408       50.04646 38.66034      130.4  1546.888       69.98106 1576.608       71.59944 105.1200 2.382783 106.1220 2.414869 -1.002007      3.392528 0.09 
1 1 1 2   4  24 o 133.3381 2.533828  2490.715       94.39352 49.18580      84.5   2389.060       130.3093 2602.948       136.9212 130.3559 3.581341 136.0646 3.604936 -5.708664      5.081492 0.15 
1 1 1 2   4  25 o 66.73313 1.678098  623.5351       31.26259 34.01587      104.3  613.1443       44.31016 633.8344       44.11444 66.09450 2.403538 67.20836 2.352974 -1.113861      3.363552 0.06 
1 1 1 2   4  26 o 59.44400 1.704659  495.2497       28.28185 33.60494      -66.1  545.3642       41.34717 451.1872       38.77023 62.28682 2.380339 56.63367 2.456103 5.653152       3.420300 0.06 
1 1 1 2   4  27 o 82.63120 1.671520  956.9897       38.58926 0.9268482     -120.5 998.0679       55.08723 917.4089       54.07380 84.21978 2.343410 80.72789 2.400131 3.491890       3.354430 0.00 
1 1 1 2   4  28 o 72.04906 2.060540  730.6168       41.43562 6.756395      -92.2  782.5740       49.23236 604.4264       76.72569 74.48032 2.368923 64.72501 4.266647 9.755302       4.880172 0.02 
1 1 1 2   4  29 o 33.23310 1.970084  156.1239       18.21013 20.90682      132.2  150.2112       25.92378 161.8833       25.58559 32.37393 2.896682 33.65964 2.744465 -1.285709      3.990345 0.03 
1 1 1 2   4  30 o 19.47391 2.690875  55.08807       14.24971 16.28609      7.5    60.29958       20.53251 50.24562       19.79215 20.04624 3.805190 18.20426 4.000800 1.841974       5.521401 0.01 
1 1 1 2   4  31 f 27.20304 2.255898  106.1033       16.99135 14.57152      22.3   82.32803       25.97576 123.8843       22.46380 23.22000 4.156648 29.22021 2.785279 -6.000212      5.003548 0.02 
1 1 1 2   4  32 o 31.41788 1.938141  141.0037       16.92987 32.77050      165.9  152.6437       23.43163 128.2902       24.48822 32.40971 2.609763 29.50450 3.012943 2.905210       3.986062 0.05 
1 1 1 2   4  33 o 13.21471 3.411910  27.07234       12.68342 18.11518      -12.5  11.00364       17.16235 46.40969       18.82716 10.23922 4.050046 17.10716 4.009421 -6.867937      5.698976 0.01 
1 1 1 2   4  34 o 8.847998 3.451696  8.421551       12.31811 21.39548      -47.5  7.725004       17.04771 9.182528       17.81873 9.645898 3.957082 9.996233 4.066504 -0.3503351     5.674059 0.01 
1 1 1 2   5  0  o 286.0157 3.074073  11431.10       245.6489 99.79697      8.8    11648.33       353.8524 11229.02       341.2882 288.6766 4.387324 283.4362 4.309780 5.240387       6.150025 0.41 
1 1 1 2   5  1  o 720.1078 7.450363  72567.95       1498.945 108.6833      -146.1 72425.45       2115.110 72711.73       2124.579 718.7659 10.53258 720.1786 10.55898 -1.412720      14.91399 0.76 
1 1 1 2   5  2  o 389.0262 4.732889  21157.64       514.4178 134.1767      147.9  20854.14       878.1605 21316.20       634.7213 385.9398 8.144108 390.4056 5.819104 -4.465881      10.00942 0.67 
1 1 1 2   5  3  o 148.8929 2.060776  3097.405       85.72665 123.2079      -128.9 3154.064       106.7385 2994.441       143.8895 150.2424 2.542832 146.3750 3.518448 3.867310       4.341137 0.36 
1 1 1 2   5  4  o 407.1831 4.944480  23186.03       562.4983 142.3544      4.3    23145.81       971.5368 23206.30       689.8914 406.3953 8.556570 407.2511 6.063280 -0.8558044     10.48705 0.81 
1 1 1 2   5  5  o 163.0164 1.925259  3713.064       87.68622 93.00989      114.4  3833.857       127.2539 3603.858       120.9967 165.6292 2.749940 160.5855 2.696848 5.043716       3.851644 0.50 
1 1 1 2   5  6  o 320.7631 3.426750  14383.16       307.0984 148.6009      165.4  14351.24       433.1905 14415.41       435.4237 320.2950 4.840809 321.0090 4.854941 -0.7139893     6.855938 0.86 
1 1 1 2   5  7  o 365.4907 3.873475  18675.69       395.5377 132.9846      -125.1 18369.19       549.6040 19005.00       569.6859 362.3411 5.429021 368.5476 5.532623 -6.206482      7.751399 0.83 
1 1 1 2   5  8  o 309.4247 3.326931  13380.76       287.6137 43.17255      -27.0  13083.19       396.7069 13710.50       417.5906 305.9012 4.641707 313.1413 4.773089 -7.240112      6.657914 0.30 
1 1 1 2   5  9  o 460.3004 5.569377  29625.04       716.2404 61.00102      127.6  29589.84       875.7106 29696.15       1244.843 459.9229 6.814982 460.4299 9.676992 -0.5069885     11.83589 0.38 
1 1 1 2   5  10 o 344.2322 4.233450  16560.81       407.1522 150.9391      -130.5 16624.11       707.0165 16529.40       498.0219 344.7322 7.340690 343.8666 5.183793 0.8656311      8.986514 0.50 
1 1 1 2   5  11 o 177.0776 2.084124  4380.843       103.1093 140.9305      18.0   4410.971       146.4846 4351.257       145.1616 177.6752 2.950898 176.4685 2.944244 1.206650       4.168497 0.27 
1 1 1 2   5  12 o 251.7567 3.212814  8856.756       225.9839 171.4980      63.6   9348.079       412.2539 8645.700       270.1964 258.5609 5.706779 248.7214 3.888262 9.839554       6.905499 0.45 
1 1 1 2   5  13 o 212.9100 2.798959  6334.195       166.4959 121.6284      91.9   6431.937       292.4868 6287.341       202.5079 214.4869 4.880842 212.1070 3.417245 2.379913       5.958203 0.32 
1 1 1 2   5  14 o 185.1819 2.178451  4791.502       112.7087 214.0241      -126.1 4739.675       157.7392 4845.563       161.1023 184.1583 3.065756 186.2032 3.096733 -2.044937      4.357593 0.48 
1 1 1 2   5  15 o 278.5014 3.509259  10844.09       273.0572 62.60220      -105.2 10851.19       334.9561 10830.02       471.4583 278.5347 4.304253 278.0930 6.067955 0.4417114      7.439534 0.27 
1 1 1 2   5  16 o 270.9739 2.977644  10266.24       225.4297 56.83640      177.8  10035.09       311.3762 10520.85       326.7938 267.7955 4.161705 274.1886 4.265929 -6.393066      5.959692 0.28 
1 1 1 2   5  17 o 126.8007 1.720579  2247.014       60.95469 69.95975      119.8  2249.483       85.96516 2244.518       86.44270 126.8442 2.425722 126.7034 2.441907 0.1407776      3.441952 0.20 
1 1 1 2   5  18 o 192.2264 2.257284  5166.708       121.2300 52.91464      -2.2   5152.091       170.6860 5181.588       172.2144 191.8654 3.184128 192.4117 3.203518 -0.5462799     4.516768 0.25 
1 1 1 2   5  19 o 115.1117 1.938946  1852.508       62.35858 29.87640      -95.1  1883.767       76.14226 1788.835       108.6709 116.0577 2.348232 112.9686 3.447093 3.089127       4.170929 0.08 
1 1 1 2   5  20 o 121.2133 1.720759  2053.931       58.27488 36.88966      65.2   2085.422       82.86877 2023.122       81.96493 122.0966 2.429274 120.2583 2.439507 1.838295       3.442755 0.11 
1 1 1 2   5  21 o 79.73205 1.822395  888.8628       40.59629 74.46055      -153.4 930.7975       73.39036 870.3745       48.73048 81.44972 3.231479 78.85077 2.214186 2.598953       3.917279 0.14 
1 1 1 2   5  22 o 122.7490 1.762948  2106.882       60.46000 40.14654      -150.1 2151.777       86.36259 2063.730       84.66925 123.9895 2.493044 121.4260 2.495762 2.563477       3.527619 0.11 
1 1 1 2   5  23 o 23.25972 3.052997  77.13378       19.36149 38.94688      59.7   78.43221       29.81291 76.18671       25.46161 23.17818 4.763136 22.93570 4.125055 0.2424850      6.301075 0.02 
1 1 1 2   5  24 o 91.65257 1.665844  1174.987       42.65695 73.04920      -27.3  1149.965       59.86989 1200.787       60.79277 90.58089 2.367738 92.56406 2.352614 -1.983177      3.337810 0.16 
1 1 1 2   5  25 o 54.51908 1.883992  416.6350       28.65401 21.66601      -74.9  443.0388       37.93627 381.5620       43.72277 56.16103 2.423439 52.02829 3.020849 4.132748       3.872801 0.03 
1 1 1 2   5  26 o 95.02713 1.700818  1264.782       45.15609 19.24182      -42.2  1278.664       64.37764 1251.337       63.35533 95.38967 2.417536 94.36709 2.404949 1.022583       3.410024 0.06 
1 1 1 2   5  27 o 73.18881 2.016370  752.6315       41.19188 32.65124      -37.1  739.6121       47.79261 790.2421       81.23055 72.47436 2.363452 74.40765 3.921270 -1.933289      4.578456 0.09 
1 1 1 2   5  28 o 57.04256 1.673164  457.0379       26.63660 39.51223      131.2  444.6075       37.95699 469.0992       37.38913 56.09175 2.427792 57.64544 2.326283 -1.553692      3.362405 0.09 
1 1 1 2   5  29 o 42.51670 1.937987  255.2030       22.96031 39.07941      22.8   261.8226       37.60610 251.2689       28.99103 42.69379 3.175438 42.04696 2.478845 0.6468353      4.028409 0.07 
1 1 1 2   5  30 o 64.86294 2.853719  604.0444       51.58867 20.91327      -146.4 604.0444       51.58867 0.000000       0.000000 64.86294 2.853719 ?        ?        ?              ?        0.06 
1 1 1 2   5  32 o 14.92879 3.335272  34.09378       13.56013 18.33411      -151.8 33.47530       18.38185 34.83217       20.08497 14.59789 4.250285 14.85867 4.473013 -0.2607794     6.170313 0.01 
1 1 1 2   5  33 o 19.22434 3.597267  57.20902       18.61121 10.77132      -41.9  57.20902       18.61121 0.000000       0.000000 19.22434 3.597267 ?        ?        ?              ?        0.01 
1 1 1 2   5  34 o 15.58240 3.675594  38.50323       15.74091 14.69722      91.0   36.85685       18.74983 42.43398       28.97145 15.02291 4.267653 15.79360 5.430251 -0.7706966     6.906554 0.01 
1 1 1 2   6  0  o 166.5730 1.944844  3876.577       90.51077 24.82583      -76.4  3564.409       118.8320 4307.917       139.6847 159.7160 2.663017 175.5822 2.847459 -15.86618      3.898677 0.08 
1 1 1 2   6  1  o 325.9519 4.007874  14850.64       364.9879 101.3170      87.3   14884.36       633.9356 14833.92       446.3994 326.1273 6.957402 325.7203 4.905325 0.4070129      8.512794 0.56 
1 1 1 2   6  2  o 203.6655 3.235630  5796.911       184.1141 16.05966      -9.3   5796.911       184.1141 0.000000       0.000000 203.6655 3.235630 ?        ?        ?              ?        0.07 
1 1 1 2   6  3  o 395.4428 4.163595  21861.90       460.0055 123.8483      -159.6 21789.76       648.4150 21934.99       652.6981 394.6364 5.880917 395.9474 5.900164 -1.310974      8.330493 0.78 
1 1 1 2   6  4  o 436.0693 5.279141  26604.00       643.1757 87.62701      -89.6  27060.70       802.0581 25781.22       1076.536 439.6207 6.530056 428.6601 8.988859 10.96063       11.11041 0.80 
1 1 1 2   6  5  f 354.0471 3.755586  17525.47       371.4921 67.38009      76.3   17395.32       521.1183 17659.96       529.7258 352.5835 5.290095 355.2501 5.337109 -2.666565      7.514641 0.70 
1 1 1 2   6  6  o 261.3357 3.284575  9546.559       239.8219 87.06049      53.9   9526.569       293.4065 9586.794       416.2764 261.0216 4.023301 261.7238 5.692824 -0.7021790     6.971025 0.64 
1 1 1 2   6  7  o 333.0142 4.100616  15503.98       381.5247 107.2560      -151.3 15464.20       465.6381 15585.22       665.5109 332.5231 5.012055 333.6231 7.139836 -1.099976      8.723414 0.70 
1 1 1 2   6  8  o 103.5975 1.465035  1499.378       42.40414 133.4767      113.0  1489.835       59.43924 1509.269       60.51218 103.2636 2.060227 103.9348 2.083873 -0.6711349     2.930369 0.24 
1 1 1 2   6  9  o 177.8372 2.077669  4418.518       103.2309 191.7329      24.9   4348.113       143.7514 4493.487       148.3376 176.4047 2.916697 179.3287 2.960675 -2.924042      4.156045 0.41 
1 1 1 2   6  10 o 320.9119 3.437498  14390.77       308.2046 220.1955      -143.3 14444.30       437.3027 14337.94       434.4455 321.4591 4.869065 320.2740 4.855152 1.185089       6.876067 0.60 
1 1 1 2   6  11 o 528.4984 6.365706  39062.08       939.9419 114.4978      -118.0 38194.40       1587.866 39530.13       1166.221 522.0326 10.88693 531.4996 7.853567 -9.467041      13.42400 0.56 
1 1 1 2   6  12 o 68.17159 1.609725  649.2662       30.65956 97.33060      109.7  668.9749       54.07118 639.9268       37.22165 69.13599 2.805134 67.64942 1.971443 1.486572       3.428609 0.08 
1 1 1 2   6  14 o 136.4763 1.782095  2602.352       67.95149 117.3693      84.7   2562.990       94.64938 2644.219       97.61507 135.4295 2.501460 137.5582 2.539917 -2.128693      3.564896 0.23 
1 1 1 2   6  15 o 219.9707 2.495128  6762.602       153.3446 88.85056      22.6   6586.066       211.3137 6958.977       222.8716 217.0322 3.484919 223.0865 3.575778 -6.054337      4.993080 0.32 
1 1 1 2   6  16 o 157.4608 2.241220  3465.484       98.59795 61.00667      -101.1 3412.992       119.5888 3576.906       174.2323 156.2426 2.739558 159.8832 3.900453 -3.640656      4.766415 0.18 
1 1 1 2   6  17 o 117.9708 1.658156  1944.983       54.65258 73.74844      73.2   1906.009       75.87515 1987.007       78.78795 116.7587 2.325946 119.2121 2.365532 -2.453384      3.317494 0.21 
1 1 1 2   6  18 f 75.12708 1.737823  788.9056       36.47647 62.82332      -168.9 774.6562       42.98384 825.5720       68.95094 74.40782 2.069654 76.73176 3.223463 -2.323936      3.830690 0.12 
1 1 1 2   6  19 o 108.2488 1.625034  1637.862       49.14694 67.10855      -43.2  1586.845       67.82755 1694.255       71.31182 106.5200 2.279104 110.0638 2.319028 -3.543839      3.251493 0.18 
1 1 1 2   6  20 o 118.5447 1.701792  1964.517       56.36370 34.62023      168.5  1921.443       78.23405 2011.002       81.27341 117.1973 2.389282 119.8949 2.426258 -2.697556      3.405201 0.11 
1 1 1 2   6  21 f 180.4306 2.184014  4553.896       110.0972 55.42324      -176.6 4476.183       153.2626 4636.759       158.2596 178.7679 3.068570 181.9391 3.113389 -3.171204      4.371420 0.23 
1 1 1 2   6  22 o 58.65638 2.300441  482.2064       37.62654 138.9941      -37.8  0.000000       0.000000 482.2064       37.62654 ?        ?        58.65638 2.300441 ?              ?        0.19 
1 1 1 2   6  23 o 107.5218 1.919160  1617.417       57.65255 35.77412      69.1   1599.693       71.63811 1649.998       97.12678 106.8863 2.398896 108.4072 3.210322 -1.520981      4.007602 0.09 
1 1 1 2   6  24 o 41.55577 1.918909  242.1913       22.21890 65.04818      -30.1  242.2218       31.80144 242.1623       31.05634 41.47118 2.760380 41.47396 2.694771 -0.2780914E-02 3.857652 0.07 
1 1 1 2   6  25 o 61.95134 1.685106  537.5613       29.13971 25.28400      -63.0  540.1312       41.61885 535.0900       40.81254 62.01470 2.406632 61.72907 2.370834 0.2856293      3.378274 0.04 
1 1 1 2   6  26 o 24.06952 3.789576  83.96377       24.64240 28.75428      -95.5  83.96377       24.64240 0.000000       0.000000 24.06952 3.789576 ?        ?        ?              ?        0.02 
1 1 1 2   6  27 o 84.18773 1.643683  993.6070       38.66140 29.99798      74.9   998.8844       55.36072 988.5830       54.01507 84.22247 2.354992 83.79957 2.309280 0.4228973      3.298297 0.10 
1 1 1 2   6  28 o 47.46248 1.730058  316.7487       22.90313 2.463106      -153.3 306.2821       32.67125 326.8623       32.11572 46.49973 2.524271 48.07256 2.398743 -1.572834      3.482228 0.00 
1 1 1 2   6  29 o 43.09378 1.810111  261.9310       21.74515 30.90402      -130.7 233.4147       31.51700 287.8382       30.04066 40.40021 2.809734 45.01925 2.397004 -4.619041      3.693269 0.06 
1 1 1 2   6  30 o 10.05880 3.952725  9.530940       16.25226 7.066685      3.8    -31.39580      51.15422 14.12592       17.14035 12.76962 5.936767 10.99405 4.124672 1.775572       7.228978 0.00 
1 1 1 2   6  31 o 23.40693 2.359620  79.07616       15.22071 9.660124      -156.7 73.08874       20.95713 85.75999       22.14242 22.07181 3.516343 23.99459 3.397888 -1.922777      4.889818 0.01 
1 1 1 2   6  32 o 30.52411 2.728858  136.3510       23.02684 30.41786      56.5   136.3510       23.02684 0.000000       0.000000 30.52411 2.728858 ?        ?        ?              ?        0.05 
1 1 1 2   6  33 o 10.07151 3.761392  12.91818       14.22063 13.15720      -84.7  8.811182       16.35160 25.66664       28.80891 9.722080 3.916933 13.63065 5.289576 -3.908573      6.581943 0.01 
1 1 1 2   6  34 o 16.29162 3.763879  42.33124       16.78755 27.23511      -150.5 -8.164053      31.99200 61.51869       19.72080 10.61735 4.847822 19.76000 3.708292 -9.142648      6.103507 0.02 
1 1 1 2   7  0  o 71.60703 1.063078  716.3310       21.26825 67.65127      88.6   662.4141       32.79065 755.4852       27.94323 68.85677 1.704483 73.53683 1.360069 -4.680061      2.180607 0.12 
1 1 1 2   7  1  o 145.7933 2.026503  2969.875       82.54593 107.8057      -13.9  3059.371       145.7744 2927.633       100.1494 147.9454 3.526703 144.7460 2.476457 3.199387       4.309347 0.39 
1 1 1 2   7  2  o 149.4872 1.793730  3122.188       74.91553 153.9144      -94.7  3151.331       106.7445 3093.901       105.1663 150.1710 2.544184 148.7966 2.529721 1.374374       3.587807 0.62 
1 1 1 2   7  3  o 382.5998 4.037272  20468.03       431.5624 128.5272      143.1  20782.33       619.6191 20171.92       601.4301 385.3404 5.755320 379.6497 5.670106 5.690643       8.079222 0.86 
1 1 1 2   7  4  o 247.1670 2.704171  8537.986       186.7392 134.4728      -14.1  8521.886       263.4254 8554.250       264.7578 246.8792 3.819113 247.3468 3.831173 -0.4676208     5.409576 0.80 
1 1 1 2   7  5  o 286.0649 3.084251  11438.07       246.5046 117.2726      172.4  11572.59       352.4442 11309.24       344.8987 287.6602 4.385304 284.3716 4.341047 3.288666       6.170542 0.78 
1 1 1 2   7  6  o 48.60447 1.612442  330.4206       21.86600 167.4788      53.1   330.4206       21.86600 0.000000       0.000000 48.60447 1.612442 ?        ?        ?              ?        0.25 
1 1 1 2   7  7  o 288.6570 4.399896  11648.38       354.8423 70.93362      -83.0  11648.38       354.8423 0.000000       0.000000 288.6570 4.399896 ?        ?        ?              ?        0.38 
1 1 1 2   7  8  o 202.8948 2.302336  5751.626       130.5120 172.2791      -93.4  5722.753       183.3259 5781.299       185.8435 202.3693 3.242413 203.4013 3.270264 -1.031982      4.605200 0.45 
1 1 1 2   7  9  o 308.9952 3.318687  13341.63       286.5028 85.18755      37.4   13207.63       400.7675 13481.69       409.7337 307.3966 4.666407 310.5673 4.722099 -3.170715      6.638793 0.29 
1 1 1 2   7  10 o 147.4057 1.826475  3035.625       75.22092 128.9899      177.1  3072.419       107.0636 2999.758       105.7063 148.2897 2.584164 146.5257 2.582118 1.763962       3.653113 0.21 
1 1 1 2   7  11 f 478.0790 5.783850  31960.07       772.5517 91.88087      91.3   31472.19       1316.908 32216.07       953.9472 473.9602 9.944952 479.8689 7.115263 -5.908630      12.22821 0.47 
1 1 1 2   7  12 o 319.7188 3.963611  14287.22       354.0544 130.2930      -65.4  14326.72       613.7886 14267.53       433.4328 319.9904 6.865483 319.4558 4.856241 0.5345764      8.409395 0.46 
1 1 1 2   7  13 o 271.1777 2.970028  10276.62       225.0222 174.6215      -20.1  10236.69       317.1696 10317.09       319.2999 270.6002 4.195199 271.6603 4.206896 -1.060120      5.941185 0.54 
1 1 1 2   7  14 o 189.8463 2.221026  5036.319       117.8058 42.60906      -137.4 5089.684       167.6412 4984.257       165.5829 190.8211 3.144442 188.8347 3.138504 1.986435       4.442716 0.13 
1 1 1 2   7  15 o 77.99416 1.455398  849.9323       31.71427 78.24507      -53.8  824.8906       43.79707 877.5377       45.98433 76.80264 2.042885 79.21584 2.079519 -2.413200      2.915095 0.11 
1 1 1 2   7  16 o 136.1613 2.513634  2591.967       95.62392 40.30925      17.1   2591.967       95.62392 0.000000       0.000000 136.1613 2.513634 ?        ?        ?              ?        0.11 
1 1 1 2   7  17 o 103.5512 2.209646  1499.182       63.92765 69.67914      130.2  1499.182       63.92765 0.000000       0.000000 103.5512 2.209646 ?        ?        ?              ?        0.18 
1 1 1 2   7  18 o 66.56287 1.472031  619.2033       27.37537 61.29993      -153.9 605.9103       38.12543 633.3510       39.33199 65.79773 2.076524 67.27151 2.095240 -1.473785      2.949913 0.10 
1 1 1 2   7  19 o 66.09449 1.499110  610.5685       27.68278 85.74065      -41.0  630.4634       39.45620 591.2807       38.84958 67.11293 2.106864 64.98958 2.142524 2.123352       3.004877 0.14 
1 1 1 2   7  20 o 143.8999 1.883724  2895.322       75.73360 29.60046      34.8   2861.094       105.7938 2931.300       108.4630 142.9834 2.648281 144.7236 2.682448 -1.740265      3.769472 0.10 
1 1 1 2   7  21 o 287.6877 3.168715  11595.99       254.6919 85.05479      108.6  11251.16       349.2522 11987.68       372.2217 282.9838 4.417400 292.0438 4.561870 -9.059998      6.350124 0.51 
1 1 1 2   7  22 o 65.17226 1.583700  593.8619       28.83676 36.38807      -100.5 531.5379       39.51149 664.8956       42.18206 61.58516 2.300385 68.89754 2.194155 -7.312382      3.179008 0.06 
1 1 1 2   7  23 o 75.63616 1.907178  800.9085       40.27030 11.04433      175.0  724.9297       70.45419 837.7759       49.07748 71.76361 3.524701 77.32359 2.274215 -5.559982      4.194708 0.02 
1 1 1 2   7  24 o 48.38731 1.787092  328.0753       24.11806 43.58957      -126.7 323.6196       34.11543 332.5272       34.10074 47.98037 2.554136 48.64228 2.517791 -0.6619034     3.586486 0.06 
1 1 1 2   7  25 o 86.96420 1.989964  1059.555       48.35001 16.56490      -94.2  1040.387       56.20278 1114.131       94.83636 86.09510 2.338681 88.74743 3.833839 -2.652328      4.490852 0.04 
1 1 1 2   7  26 o 14.09261 3.721186  29.15458       14.86550 6.201564      119.4  10.52404       21.84545 45.22165       20.28694 11.51229 4.564327 17.48760 4.204208 -5.975315      6.205517 0.00 
1 1 1 2   7  27 o 14.32465 3.725759  30.29747       15.04974 20.69513      -90.1  23.62733       21.17524 37.10586       21.39354 13.40567 4.641009 15.87721 4.574185 -2.471535      6.516298 0.01 
1 1 1 2   7  28 o 44.41210 2.278893  278.9271       28.18264 33.22760      174.1  301.8711       31.93876 198.2289       59.89838 46.15488 2.485966 36.00177 6.177321 10.15311       6.658779 0.06 
1 1 1 2   7  29 o 19.05777 2.722291  52.68935       14.08358 21.48456      -29.1  59.20439       21.22256 47.56243       18.82641 19.86774 3.962332 17.78316 3.897063 2.084581       5.557623 0.02 
1 1 1 2   7  30 o 36.84381 1.827001  192.3030       18.74811 34.27689      57.9   180.9153       27.68405 201.9500       25.48046 35.39322 2.822998 37.55697 2.441554 -2.163750      3.732359 0.06 
1 1 1 2   7  31 o 24.04300 2.886732  84.83179       19.00392 22.80590      -102.1 68.63534       43.25510 88.70589       21.15499 20.08898 6.634646 24.47690 3.167680 -4.387920      7.352056 0.03 
1 1 1 2   7  32 o 11.89014 4.001251  20.87780       15.71876 20.16248      98.2   21.16609       18.15289 20.01387       31.42493 12.14579 4.290491 13.37779 5.415630 -1.232005      6.909223 0.01 
1 1 1 2   7  33 o 27.79474 3.009408  115.5313       22.99743 9.130037      152.2  115.5313       22.99743 0.000000       0.000000 27.79474 3.009408 ?        ?        ?              ?        0.01 
1 1 1 2   7  34 o 11.90653 4.070446  21.70637       16.27247 4.887413      -59.1  50.76036       31.23138 10.87998       19.06472 16.88536 5.639508 10.39120 4.213972 6.494164       7.040001 0.00 
1 1 1 2   8  0  o 300.6494 2.878744  12633.16       241.8100 111.0727      65.5   13001.36       393.6164 12409.96       306.4571 304.8828 4.620930 297.9358 3.681596 6.947021       5.908226 0.79 
1 1 1 2   8  1  f 343.7235 3.265519  16514.82       313.5973 137.6339      -166.6 17707.58       531.8439 15879.10       388.2764 355.7303 5.351216 336.9796 4.124075 18.75070       6.755998 0.86 
1 1 1 2   8  2  o 290.3423 3.601971  11785.43       292.1873 100.3884      85.5   12338.70       528.7745 11542.25       350.5701 296.8285 6.376085 287.2776 4.367795 9.550903       7.728654 0.76 
1 1 1 2   8  3  o 243.0626 2.662463  8256.736       180.8058 19.96225      -84.5  8257.923       255.6565 8255.548       255.7396 243.0265 3.765239 242.9914 3.767005 0.3506470E-01  5.326101 0.20 
1 1 1 2   8  4  o 218.1210 3.442201  6650.889       209.7706 49.89100      -147.7 0.000000       0.000000 6650.889       209.7706 ?        ?        218.1210 3.442201 ?              ?        0.38 
1 1 1 2   8  5  o 194.9817 3.128469  5313.548       170.4263 69.92439      8.5    5313.548       170.4263 0.000000       0.000000 194.9817 3.128469 ?        ?        ?              ?        0.40 
1 1 1 2   8  6  o 461.0121 4.826033  29717.49       621.6035 259.6046      -92.7  30009.77       888.1525 29436.85       870.2800 463.0518 6.865104 458.6198 6.791965 4.432098       9.657145 0.91 
1 1 1 2   8  7  o 70.65591 1.421961  697.4378       28.07030 96.77072      -64.1  709.0109       34.79012 675.8499       47.51553 71.23855 1.747954 69.50626 2.450648 1.732292       3.010153 0.11 
1 1 1 2   8  8  o 507.4522 5.296528  35999.80       750.9261 122.9687      -85.3  36152.25       1066.356 35849.84       1057.638 508.3313 7.508348 506.2038 7.478264 2.127441       10.59716 0.60 
1 1 1 2   8  9  o 198.5475 2.270389  5507.687       125.9434 163.1395      109.7  5463.921       176.4122 5553.180       179.8596 197.7439 3.193118 199.3519 3.229256 -1.608032      4.541376 0.34 
1 1 1 2   8  10 o 212.7112 2.781624  6322.042       165.3101 181.8657      13.3   6397.562       290.1546 6285.748       201.1486 213.9295 4.854538 212.0882 3.394607 1.841278       5.923673 0.41 
1 1 1 2   8  11 o 511.4083 5.343276  36568.84       763.4597 59.69114      179.4  36437.31       1074.933 36702.73       1084.521 510.2580 7.540164 512.1082 7.579935 -1.850159      10.69156 0.35 
1 1 1 2   8  12 o 171.6377 2.050508  4115.998       98.32974 132.2797      2.6    4269.421       142.9922 3978.365       135.4339 174.7929 2.928045 168.7308 2.872912 6.062149       4.102081 0.30 
1 1 1 2   8  13 o 343.5266 3.670874  16496.38       352.3226 50.35951      -115.4 16163.92       487.5593 16859.70       509.6965 339.9400 5.133509 347.1686 5.254850 -7.228577      7.346180 0.25 
1 1 1 2   8  14 o 280.4088 3.531970  10993.83       276.7066 80.18225      53.3   10553.11       458.9474 11245.53       346.8348 274.5036 5.984173 283.5333 4.378324 -9.029694      7.414853 0.36 
1 1 1 2   8  15 o 74.64410 1.690274  778.5690       35.25036 86.51500      137.3  737.5170       40.83920 898.5233       69.80999 72.61723 2.014868 80.09970 3.125433 -7.482468      3.718605 0.13 
1 1 1 2   8  16 o 128.3325 1.725431  2301.651       61.86502 18.87564      -7.9   2246.768       85.56888 2361.756       89.54735 126.7672 2.416006 129.9684 2.466062 -3.201195      3.452325 0.06 
1 1 1 2   8  17 o 180.3457 2.151142  4547.456       108.3891 42.92517      74.6   4444.086       149.8151 4660.991       157.0085 178.2104 3.008927 182.5003 3.079278 -4.289886      4.305298 0.20 
1 1 1 2   8  18 o 227.0008 2.959403  7211.676       187.6905 73.86942      -10.8  7169.805       229.1444 7297.040       327.1801 226.2365 3.625231 227.9178 5.138042 -1.681305      6.288225 0.40 
1 1 1 2   8  19 o 230.1561 2.611366  7411.965       167.9195 63.57213      -78.6  7268.040       232.9471 7567.648       242.2755 227.7316 3.661198 232.3636 3.731905 -4.631989      5.227952 0.37 
1 1 1 2   8  20 o 154.1604 1.961818  3323.366       84.49720 53.66602      105.6  3260.795       117.3555 3390.722       121.7603 152.6255 2.752110 155.6309 2.800265 -3.005371      3.926270 0.20 
1 1 1 2   8  21 o 60.28823 1.577038  508.4863       26.54071 68.77978      146.7  509.4467       37.35616 507.5074       37.71487 60.30204 2.221069 60.18497 2.246864 0.1170692      3.159359 0.10 
1 1 1 2   8  22 o 18.88862 3.464335  51.62515       17.60878 81.75579      -90.3  36.55448       23.71505 70.14401       26.28845 16.05904 4.866111 21.93940 4.441301 -5.880362      6.588186 0.04 
1 1 1 2   8  23 o 37.02771 2.026064  192.4497       20.88011 56.22048      -171.8 179.6350       29.16061 205.9328       29.91157 35.66993 2.952485 38.22439 2.820707 -2.554459      4.083327 0.05 
1 1 1 2   8  24 o 53.86302 2.950651  408.5270       44.23412 13.88431      -136.7 382.7079       60.54370 438.0898       64.78436 51.91071 4.210586 55.56335 4.204418 -3.652645      5.950308 0.02 
1 1 1 2   8  25 o 63.65430 1.648292  567.6497       29.28918 37.57530      161.7  577.0347       41.76009 558.5634       41.09035 64.08675 2.336198 63.05125 2.336615 1.035496       3.304178 0.07 
1 1 1 2   8  26 f 25.93404 2.344137  95.29962       16.80174 24.11563      172.1  104.5645       25.10460 87.78268       22.61277 26.97614 3.406741 24.69057 3.365546 2.285570       4.788818 0.02 
1 1 1 2   8  27 o 59.81200 1.661439  502.2153       27.73720 25.63069      70.6   476.6289       39.71222 526.5867       38.75783 58.09885 2.452016 61.11779 2.273729 -3.018940      3.343984 0.06 
1 1 1 2   8  28 o 18.51464 3.021651  49.96555       15.09180 15.81982      -40.6  52.77793       21.06256 46.99821       21.63502 18.76990 4.128836 17.65890 4.401033 1.110998       6.034599 0.01 
1 1 1 2   8  29 o 11.82869 3.558632  20.50463       12.71561 14.50592      55.1   19.47878       18.74377 21.37926       17.30719 12.21265 4.355193 12.40198 4.198539 -0.1893311     6.049416 0.01 
1 1 1 2   8  30 o 29.57850 2.049773  124.6789       16.83442 13.79060      -103.5 133.0558       24.53020 117.2214       23.14507 30.25466 2.938991 28.37212 2.963466 1.882545       4.173704 0.02 
1 1 1 2   8  31 o 17.68240 3.577803  47.76009       17.06773 7.659346      -104.1 46.24827       19.20749 53.43396       37.20999 17.21734 4.059508 18.03490 6.155488 -0.8175602     7.373576 0.01 
1 1 1 2   8  32 o 8.681141 3.659194  3.244797       15.15529 25.79558      32.9   -4.386627      32.33625 5.392977       17.15624 11.17235 5.008571 9.422681 3.927095 1.749668       6.364578 0.01 
1 1 1 2   8  33 o 11.24527 3.932004  18.45930       15.21900 27.69154      179.3  31.72045       30.49921 14.06252       17.56165 14.42716 5.482072 10.71924 4.137988 3.707927       6.868483 0.02 
1 1 1 2   8  34 o 10.26777 4.106142  11.43639       17.82944 14.05401      41.2   0.000000       0.000000 11.43639       17.82944 ?        ?        10.26777 4.106142 ?              ?        0.01 
1 1 1 2   9  0  o 270.2069 3.381430  10206.80       255.2747 56.33462      6.7    0.000000       0.000000 10206.80       255.2747 ?        ?        270.2069 3.381430 ?              ?        0.55 
1 1 1 2   9  1  o 89.14314 1.513254  1110.245       37.68865 84.09161      59.3   0.000000       0.000000 1110.245       37.68865 ?        ?        89.14314 1.513254 ?              ?        0.31 
1 1 1 2   9  2  o 318.6126 3.041884  14188.96       270.7799 142.8033      -139.1 15003.54       452.7596 13735.34       337.8637 327.4794 4.948492 313.4247 3.858313 14.05469       6.274882 0.84 
1 1 1 2   9  3  o 260.6754 4.010354  9500.993       292.0744 61.84237      86.4   9731.934       421.1378 9286.969       405.4215 263.7029 5.716081 257.6106 5.632902 6.092316       8.025158 0.49 
1 1 1 2   9  4  o 185.9146 2.130518  4829.514       110.6648 95.10757      -105.1 4893.578       158.1866 4768.105       154.8734 187.1227 3.025745 184.7088 3.001086 2.413864       4.261649 0.47 
1 1 1 2   9  5  o 244.0725 2.679726  8324.200       182.7343 172.2044      67.5   8222.319       254.9575 8431.819       262.0385 242.5407 3.762465 245.6091 3.818650 -3.068390      5.360805 0.66 
1 1 1 2   9  6  o 570.5620 5.932401  45528.22       945.6799 164.1574      106.5  45834.13       1346.706 45230.63       1328.271 572.1448 8.424730 568.3749 8.364519 3.769897       11.87187 0.82 
1 1 1 2   9  7  o 295.4397 3.183184  12196.67       262.7492 143.1898      8.9    12334.59       375.1071 12063.80       368.1573 297.0628 4.519559 293.7852 4.485312 3.277618       6.367452 0.47 
1 1 1 2   9  8  o 380.4268 5.690164  20234.81       604.7929 106.2993      46.9   20510.39       868.7667 19975.67       842.4529 382.8365 8.122298 377.8247 7.980765 5.011871       11.38702 0.42 
1 1 1 2   9  9  o 312.8819 3.360263  13679.82       293.7410 130.2562      62.2   13373.62       405.3235 14018.53       426.2944 309.3135 4.690207 316.6783 4.818152 -7.364777      6.724034 0.44 
1 1 1 2   9  10 o 242.1783 2.680947  8194.977       181.3987 42.29392      -8.1   8158.286       254.7965 8232.688       258.3126 241.6091 3.774586 242.7073 3.809359 -1.098221      5.362716 0.13 
1 1 1 2   9  11 o 421.0803 4.436802  24786.41       521.9703 189.8386      -29.8  24558.94       730.3768 25023.87       746.2336 419.0009 6.239089 422.9413 6.315154 -3.940399      8.877353 0.73 
1 1 1 2   9  12 o 268.0096 2.935664  10037.93       219.8201 176.1678      -108.4 10330.06       319.1914 9774.384       303.1720 271.8280 4.202872 264.4206 4.103771 7.407471       5.874101 0.55 
1 1 1 2   9  13 o 193.7278 2.247413  5244.411       121.6426 158.4813      -165.2 5149.000       168.6521 5347.863       175.6163 191.9295 3.145133 195.5982 3.213581 -3.668640      4.496551 0.45 
1 1 1 2   9  14 o 236.6731 3.060424  7831.111       202.3677 118.9526      111.7  7709.472       243.2083 8104.852       364.8487 234.7843 3.707649 240.5694 5.428272 -5.785110      6.573644 0.47 
1 1 1 2   9  15 f 36.36143 1.921396  185.2953       19.45021 63.87369      138.1  195.1734       32.52750 179.7975       24.26653 37.22285 3.157502 35.77991 2.442131 1.442947       3.991719 0.05 
1 1 1 2   9  16 o 121.9287 1.681639  2077.766       57.28615 63.62935      173.3  2040.113       79.28438 2118.895       82.86382 120.7919 2.349303 123.0992 2.409345 -2.307259      3.365140 0.20 
1 1 1 2   9  17 o 61.00417 1.456550  520.0967       24.82537 103.9569      -50.0  462.3418       33.10188 594.3389       37.53041 57.46807 2.065009 65.16653 2.063935 -7.698456      2.919604 0.17 
1 1 1 2   9  18 o 112.4394 1.896047  1767.546       59.56326 72.85207      155.0  1702.706       100.0210 1803.175       74.14360 110.2234 3.251484 113.5431 2.337234 -3.319611      4.004349 0.21 
1 1 1 2   9  19 o 139.3738 2.129013  2716.717       82.90302 124.9037      176.5  2602.948       137.5033 2781.691       103.9140 136.2289 3.615907 140.9871 2.638054 -4.758194      4.475948 0.43 
1 1 1 2   9  20 o 142.1220 1.879333  2824.515       74.62354 42.78719      -6.9   2842.347       104.7769 2806.159       106.3069 142.5005 2.631713 141.5845 2.687418 0.9160309      3.761400 0.15 
1 1 1 2   9  21 o 198.4277 2.339342  5510.311       129.6901 15.19000      -153.5 5505.031       182.4614 5515.702       184.3725 198.1552 3.295753 198.3403 3.327164 -0.1851349     4.683163 0.07 
1 1 1 2   9  22 o 39.93760 1.844328  223.5945       20.52375 41.58999      14.8   235.2280       29.24578 212.3058       28.80909 40.90025 2.572359 38.83755 2.671284 2.062698       3.708476 0.04 
1 1 1 2   9  23 o 133.6467 2.174127  2500.867       81.18092 24.04009      142.3  2480.664       96.58929 2549.476       149.8219 133.0406 2.598567 134.5179 3.990845 -1.477219      4.762289 0.08 
1 1 1 2   9  24 o 101.2209 1.687595  1433.877       47.72533 75.56942      144.4  1409.082       66.60615 1460.040       68.41795 100.2520 2.377993 102.0453 2.399752 -1.793274      3.378411 0.21 
1 1 1 2   9  25 o 58.54110 1.980695  480.9975       32.34919 30.38191      -4.3   510.2772       64.13886 471.0082       37.46320 59.91615 3.851885 57.87850 2.321447 2.037651       4.497347 0.06 
1 1 1 2   9  26 o 42.79254 1.797224  257.2913       21.43943 17.71861      -134.5 260.7561       31.29092 254.2255       29.43407 42.94217 2.620573 42.42330 2.494340 0.5188713      3.617891 0.03 
1 1 1 2   9  27 o 67.90334 1.636597  646.9630       31.04872 14.63849      -11.9  623.8115       43.80149 670.3443       44.01835 66.47830 2.362049 68.93770 2.288593 -2.459396      3.288911 0.04 
1 1 1 2   9  28 o 33.19706 1.913656  155.7237       17.67380 28.13483      108.4  142.6101       25.37753 168.0745       24.62837 31.52377 2.914361 34.33543 2.586347 -2.811657      3.896497 0.04 
1 1 1 2   9  29 o 9.687166 3.614571  10.76225       13.12620 22.26287      -94.9  7.411289       16.95818 15.77047       20.73175 9.886304 3.986864 11.84563 4.515347 -1.959324      6.023574 0.01 
1 1 1 2   9  30 o 26.27393 2.217901  98.97771       16.12897 9.123242      -149.7 84.57750       21.51104 117.4697       24.37635 23.89332 3.311251 28.29690 3.135900 -4.403582      4.560510 0.01 
1 1 1 2   9  31 o 12.12974 3.655137  22.33289       13.40669 19.34544      78.8   20.53290       18.33539 24.40087       19.65294 12.10422 4.308453 12.91098 4.471008 -0.8067656     6.209081 0.01 
1 1 1 2   9  32 o 8.547925 3.353339  7.337466       11.68009 24.37754      14.0   7.727757       15.80452 6.867759       17.33807 9.470720 3.838207 9.641984 3.976726 -0.1712637     5.526860 0.01 
1 1 1 2   9  34 o 15.52683 3.740012  38.73128       16.03039 8.815842      -4.9   17.20085       30.78764 46.73925       18.77636 12.56583 5.250694 16.93225 4.027924 -4.366419      6.617701 0.01 
1 1 1 2   10 0  o 328.0558 2.851321  15040.80       261.3392 89.20121      90.9   15261.04       375.1461 14833.15       364.2726 330.3724 4.064301 325.7123 4.002962 4.660034       5.704582 0.70 
1 1 1 2   10 1  o 110.2815 1.706197  1699.234       52.57055 62.05790      157.6  1488.436       82.91946 1840.912       67.97884 103.1597 2.879790 114.7821 2.119770 -11.62243      3.575837 0.22 
1 1 1 2   10 2  o 184.6686 2.449191  4765.343       126.3649 50.00648      -67.7  4817.531       155.9167 4665.446       215.7178 185.6633 3.005771 182.6698 4.226768 2.993484       5.186543 0.27 
1 1 1 2   10 3  o 325.5125 3.470887  14809.54       315.6596 165.6995      -62.7  15031.03       453.0305 14600.53       440.0718 327.8501 4.945854 323.1259 4.874622 4.724182       6.944308 0.80 
1 1 1 2   10 4  o 208.3235 2.344032  6063.810       136.4309 93.64502      -13.9  6219.326       197.5678 5922.050       188.6275 210.9557 3.352078 205.8541 3.279704 5.101624       4.689657 0.35 
1 1 1 2   10 5  o 474.1518 5.727728  31438.81       758.7708 121.5756      8.6    32961.77       1378.889 30777.36       908.7268 484.9585 10.17686 469.0242 6.934694 15.93433       12.31497 0.67 
1 1 1 2   10 6  o 363.0400 3.849395  18419.23       390.4432 232.4225      141.7  19121.65       572.9114 17810.07       533.5297 369.8144 5.544888 356.9167 5.350334 12.89764       7.705314 0.72 
1 1 1 2   10 7  o 642.1853 7.697674  57703.72       1381.118 30.40390      -143.9 57444.38       2381.380 57835.16       1695.370 639.7100 13.32400 642.6544 9.442263 -2.944458      16.33050 0.22 
1 1 1 2   10 8  o 291.7198 3.147702  11891.46       256.5490 74.84428      13.4   11865.24       361.5598 11918.05       364.0836 291.3572 4.441643 292.0041 4.462738 -0.6469421     6.296365 0.26 
1 1 1 2   10 9  o 167.0521 1.986261  3898.859       92.70412 84.11263      -91.6  3947.927       131.7938 3850.806       130.4238 168.0898 2.806356 166.0093 2.811988 2.080490       3.972771 0.18 
1 1 1 2   10 10 o 142.7536 2.049690  2847.198       81.74967 63.08514      164.4  2942.672       102.8229 2683.156       134.7804 145.1217 2.535986 138.5173 3.485435 6.604324       4.310392 0.12 
1 1 1 2   10 11 o 221.2924 3.511693  6844.362       217.1170 69.06995      -166.4 6844.362       217.1170 0.000000       0.000000 221.2924 3.511693 ?        ?        ?              ?        0.22 
1 1 1 2   10 12 o 94.53455 2.055869  1248.704       54.29964 217.4277      176.1  1248.704       54.29964 0.000000       0.000000 94.53455 2.055869 ?        ?        ?              ?        0.30 
1 1 1 2   10 13 o 286.3479 3.601493  11465.42       288.1293 120.3369      28.1   11267.81       345.7324 11914.74       521.3238 283.8055 4.360221 291.6002 6.398952 -7.794769      7.743263 0.53 
1 1 1 2   10 14 o 202.5635 2.331229  5735.185       131.9341 129.0442      -26.5  5605.166       182.0679 5878.952       191.4515 200.2008 3.255043 205.0258 3.342254 -4.825043      4.665401 0.48 
1 1 1 2   10 15 o 133.4153 2.041678  2488.020       76.10336 37.47742      -31.2  2389.060       127.6893 2542.539       94.77599 130.6121 3.502292 134.8481 2.515606 -4.236038      4.312114 0.11 
1 1 1 2   10 16 o 96.26046 1.756656  1295.175       47.24387 80.04252      -166.8 1234.825       77.53785 1330.809       59.58068 93.89465 2.959407 97.56017 2.185859 -3.665520      3.679140 0.20 
1 1 1 2   10 17 o 137.1875 2.087062  2631.559       79.99463 63.68044      -98.3  2496.004       132.6042 2709.115       100.3010 133.4422 3.559928 139.1603 2.579759 -5.718094      4.396390 0.23 
1 1 1 2   10 18 o 99.76321 2.248144  1392.042       62.66216 54.51545      72.3   0.000000       0.000000 1392.042       62.66216 ?        ?        99.76321 2.248144 ?              ?        0.15 
1 1 1 2   10 19 o 162.7308 2.018326  3703.377       91.76390 63.98814      -160.5 3576.688       125.3878 3849.484       134.6547 159.8410 2.807737 165.8120 2.906663 -5.970947      4.041296 0.26 
1 1 1 2   10 20 o 124.6360 1.746892  2172.085       60.83036 92.75500      11.2   2119.399       83.94083 2230.355       88.27713 123.0600 2.441438 126.2342 2.502997 -3.174263      3.496514 0.28 
1 1 1 2   10 21 o 96.38181 1.796999  1299.206       48.38979 67.12925      106.2  1272.401       59.77520 1350.172       82.42463 95.35130 2.243798 98.10506 3.010711 -2.753761      3.754865 0.16 
1 1 1 2   10 22 f 133.4590 2.149948  2493.188       80.16538 70.23289      -137.9 2411.288       93.66197 2717.531       155.0169 131.1940 2.555279 138.9336 3.997724 -7.739532      4.744602 0.23 
1 1 1 2   10 23 o 65.80117 1.621713  605.7116       29.81387 73.53873      42.6   578.1447       41.32284 635.6408       43.05696 64.19857 2.307603 67.32083 2.292542 -3.122261      3.252810 0.13 
1 1 1 2   10 24 o 51.48417 1.705032  371.4618       24.49162 36.76228      -87.5  362.8159       35.03486 379.7253       34.25120 50.79055 2.476382 51.97856 2.364720 -1.188004      3.424087 0.06 
1 1 1 2   10 25 o 69.86437 1.628319  683.7286       31.78382 3.687210      -11.8  694.3457       45.90561 673.9525       44.05000 70.26369 2.341699 69.23512 2.280350 1.028580       3.268570 0.01 
1 1 1 2   10 26 o 32.01685 2.453624  145.2091       21.78088 53.57521      119.0  169.2967       51.93908 140.0692       23.99244 33.65359 5.729048 31.38272 2.764592 2.270874       6.361207 0.07 
1 1 1 2   10 27 o 29.83165 2.027203  125.8101       16.79568 34.97338      -11.6  120.8185       24.10256 130.5221       23.41760 29.02148 3.016534 30.22745 2.804868 -1.205973      4.119073 0.04 
1 1 1 2   10 28 o 22.32335 2.417351  71.40836       14.83653 8.829696      107.8  58.41494       21.54973 83.11740       20.45695 19.72429 4.046306 23.91370 3.137448 -4.189417      5.120173 0.01 
1 1 1 2   10 29 o 25.31290 2.189749  91.61821       15.33412 43.95641      -170.1 91.03239       21.51226 92.22331       21.86345 24.92781 3.159691 25.08081 3.192327 -0.1529999     4.491614 0.06 
1 1 1 2   10 30 o 25.65622 2.422969  95.04192       17.16234 23.02206      12.0   71.75041       21.20629 139.2568       29.21798 21.82147 3.604027 30.62203 3.476576 -8.800558      5.007554 0.03 
1 1 1 2   10 31 o 25.77562 2.177700  95.86562       15.53601 11.66754      37.0   97.05519       22.45787 94.77383       21.51492 25.46707 3.228768 25.21638 3.120355 0.2506943      4.490162 0.02 
1 1 1 2   10 32 f 10.58336 4.068891  13.61219       16.93087 44.38790      -65.4  0.000000       0.000000 13.61219       16.93087 ?        ?        10.58336 4.068891 ?              ?        0.03 
1 1 1 2   10 33 o 8.497852 3.617488  2.814967       15.05853 26.04584      123.3  17.30588       29.56763 -2.259975      17.49783 12.52427 5.181994 8.424864 3.736375 4.099401       6.388549 0.01 
1 1 1 2   11 0  o 261.3729 2.538782  9545.904       185.3945 148.3246      -17.3  9816.033       301.1873 9381.115       235.2419 264.9901 4.068143 259.0851 3.249836 5.904999       5.206844 0.64 
1 1 1 2   11 1  o 353.6438 4.342122  17483.74       429.0213 29.61600      -114.2 18068.79       543.1662 16513.35       699.5333 359.4387 5.408752 343.4587 7.289925 15.98001       9.077312 0.21 
1 1 1 2   11 2  o 465.4700 4.896031  30292.99       636.7174 226.7054      173.9  34101.47       1015.302 27824.30       817.4342 493.5932 7.362333 445.9463 6.560840 47.64688       9.861468 0.86 
1 1 1 2   11 3  o 303.3474 3.247263  12859.16       275.2127 192.8189      -61.1  13201.74       400.3551 12552.24       378.9459 307.3047 4.663000 299.6561 4.526299 7.648621       6.498534 0.69 
1 1 1 2   11 4  o 428.3788 4.497106  25650.75       538.2350 78.35948      118.0  26084.39       774.5442 25245.79       748.4830 431.8489 6.419534 424.8596 6.305589 6.989319       8.998382 0.44 
1 1 1 2   11 5  o 502.0959 5.244772  35244.41       735.7396 51.37373      13.1   36353.65       1074.839 34266.45       1009.242 509.7248 7.547392 494.9016 7.299038 14.82324       10.49948 0.31 
1 1 1 2   11 6  o 470.5656 6.963746  30975.02       915.5328 79.26665      -145.6 0.000000       0.000000 30975.02       915.5328 ?        ?        470.5656 6.963746 ?              ?        0.41 
1 1 1 2   11 7  o 210.0170 2.365392  6162.553       138.7933 109.2533      -20.3  6344.341       201.2033 5997.518       191.7075 213.0739 3.379823 207.1694 3.312093 5.904495       4.732142 0.28 
1 1 1 2   11 8  f 529.7058 5.522112  39234.27       817.2422 212.5950      -147.8 39843.46       1174.289 38662.07       1138.072 533.5386 7.877680 525.5856 7.750245 7.953003       11.05098 0.80 
1 1 1 2   11 9  o 185.0800 2.147416  4785.958       111.0418 126.8359      -74.0  4790.607       156.4612 4781.238       157.6188 185.1553 3.024541 184.9737 3.049911 0.1816559      4.295323 0.30 
1 1 1 2   11 10 o 341.7100 3.647813  16320.26       348.2579 183.7233      65.4   15670.58       471.2898 17101.71       516.8840 334.7588 5.039010 349.6929 5.290485 -14.93405      7.306221 0.67 
1 1 1 2   11 11 o 195.8580 2.592633  5360.544       141.8708 171.6906      -155.1 5249.326       170.7120 5608.848       255.0752 193.8000 3.152822 200.2727 4.558645 -6.472641      5.542700 0.46 
1 1 1 2   11 12 o 284.5379 3.624518  11320.01       288.1384 75.99249      -114.5 13028.59       398.8542 9455.023       416.7105 305.1666 4.678066 259.8708 5.739395 45.29581       7.404387 0.36 
1 1 1 2   11 13 o 262.5655 2.888412  9638.139       211.8886 98.23421      40.8   9336.900       289.5806 9985.279       310.8613 258.3365 4.012111 267.1402 4.165015 -8.803711      5.783113 0.46 
1 1 1 2   11 14 o 130.4002 1.725155  2376.312       62.85170 41.16944      -162.0 2332.769       86.82545 2424.247       91.09999 129.1766 2.405761 131.6821 2.476171 -2.505539      3.452407 0.12 
1 1 1 2   11 15 o 73.67011 1.417156  758.4284       29.16887 45.31550      -101.5 730.3488       39.60454 791.7165       43.12154 72.25532 1.963664 75.22713 2.053598 -2.971817      2.841345 0.09 
1 1 1 2   11 16 o 51.51038 1.703183  371.2823       24.47762 18.87320      80.3   401.9961       42.00477 355.4897       30.12028 53.52618 2.818741 50.37611 2.144957 3.150066       3.542053 0.03 
1 1 1 2   11 17 o 100.0211 1.789982  1398.577       50.02087 127.4945      100.4  1171.040       76.41087 1569.208       66.16963 91.41416 2.995834 105.9251 2.235883 -14.51091      3.738208 0.33 
1 1 1 2   11 18 o 86.57288 1.732475  1047.808       41.90441 25.62491      -12.6  1033.731       69.74054 1055.761       52.42290 85.87974 2.910797 86.88216 2.159631 -1.002426      3.624465 0.06 
1 1 1 2   11 19 f 88.04739 1.531289  1083.702       37.66903 97.88762      35.8   1025.312       50.92257 1154.266       55.97995 85.61535 2.128864 90.83550 2.205800 -5.220154      3.065553 0.22 
1 1 1 2   11 20 o 74.80611 2.817033  784.8949       58.77102 62.95726      61.4   0.000000       0.000000 784.8949       58.77102 ?        ?        74.80611 2.817033 ?              ?        0.12 
1 1 1 2   11 21 o 103.5187 1.933084  1499.211       55.90880 73.60605      -8.9   1486.578       65.86343 1531.786       105.7640 103.0510 2.287606 104.3795 3.632236 -1.328514      4.292584 0.19 
1 1 1 2   11 22 o 113.8560 1.921429  1814.031       61.12106 59.94694      -154.3 1741.184       74.11315 1968.921       108.0695 111.4950 2.379189 118.3785 3.270664 -6.883476      4.044476 0.18 
1 1 1 2   11 23 o 63.34712 1.621153  561.8307       28.66849 22.75756      29.9   527.3156       39.58938 599.8854       41.56981 61.29670 2.315861 65.38884 2.278914 -4.092136      3.249102 0.04 
1 1 1 2   11 24 o 24.17732 2.563043  83.00931       17.04971 62.24029      80.7   107.1253       25.26144 62.83265       23.10629 27.36136 3.376053 20.70629 4.138887 6.655077       5.341172 0.05 
1 1 1 2   11 25 o 33.04825 1.968983  153.8003       18.09789 7.713289      -77.7  167.3444       26.77304 142.4040       24.55865 34.34035 2.815193 31.66204 2.805225 2.678310       3.974242 0.01 
1 1 1 2   11 26 o 16.74743 3.140689  41.01131       14.15576 14.90105      -51.2  50.09101       21.17616 33.67615       19.03338 18.33722 4.220877 15.11551 4.301744 3.221710       6.026674 0.01 
1 1 1 2   11 27 o 51.33217 1.980773  371.5703       28.35433 21.17976      -166.2 399.5134       56.54460 362.1836       32.77252 52.55023 3.878619 50.58931 2.324893 1.960926       4.522037 0.05 
1 1 1 2   11 28 o 25.18324 2.211855  90.46155       15.40456 19.79346      85.7   98.65823       22.65173 83.40905       21.01132 26.03473 3.180060 23.89373 3.230101 2.140995       4.532806 0.03 
1 1 1 2   11 29 o 31.68475 1.888336  142.5874       16.64048 2.761749      -103.1 149.0159       23.77981 136.4189       23.29408 32.13393 2.672884 30.71028 2.743754 1.423653       3.830469 0.00 
1 1 1 2   11 30 o 22.97558 2.370872  76.44045       15.00067 24.59816      -37.6  63.60607       20.75027 90.49028       21.71060 20.38933 3.781800 24.67161 3.226929 -4.282280      4.971426 0.03 
1 1 1 2   11 31 o 24.80081 2.631707  90.31419       17.95735 9.098494      -143.7 59.60236       23.82121 130.7394       27.32985 19.19970 4.516785 29.45672 3.382075 -10.25702      5.642674 0.01 
1 1 1 2   11 32 o 17.64122 3.284848  47.95458       15.59469 21.72461      -156.1 21.80900       30.60158 57.12638       18.12474 13.22272 5.347331 19.17342 3.512878 -5.950695      6.397988 0.02 
1 1 1 2   11 33 o 9.758025 4.048731  7.702783       18.11933 21.25480      13.0   10.36596       29.89853 6.156938       22.77890 11.78136 5.058188 10.34963 4.428687 1.431735       6.722986 0.01 
1 1 1 2   12 0  o 836.3464 17.41813  98656.13       4070.038 308.6771      -21.6  98656.13       4070.038 0.000000       0.000000 836.3464 17.41813 ?        ?        ?              ?        0.94 
1 1 1 2   12 1  o 271.2319 3.391232  10280.57       256.9858 85.68105      146.1  9688.010       420.5617 10633.67       324.6455 263.2127 5.718894 275.8238 4.212761 -12.61105      7.103035 0.33 
1 1 1 2   12 2  o 382.6994 4.043996  20469.61       432.3937 26.79985      152.3  20187.07       603.7518 20767.12       619.5482 379.9580 5.687377 385.3737 5.754162 -5.415741      8.090528 0.14 
1 1 1 2   12 3  o 128.4993 1.876307  2306.889       67.36208 85.30789      69.6   0.000000       0.000000 2306.889       67.36208 ?        ?        128.4993 1.876307 ?              ?        0.14 
1 1 1 2   12 4  o 280.0581 3.499518  10960.48       273.8213 272.3036      149.6  11317.00       490.3107 10798.90       330.0928 284.4712 6.169106 277.9628 4.250486 6.508331       7.491629 0.68 
1 1 1 2   12 5  o 281.7914 3.044921  11095.68       239.7257 79.13484      7.4    11107.44       339.1162 11083.93       338.9305 281.9026 4.305650 281.6040 4.307854 0.2985535      6.090667 0.28 
1 1 1 2   12 6  o 343.9126 3.657972  16529.30       351.4790 70.58865      -13.9  16948.00       509.7643 16149.87       485.2724 348.1664 5.240489 339.8764 5.110387 8.289978       7.319753 0.30 
1 1 1 2   12 7  o 266.9304 3.352144  9957.164       249.9952 179.6001      109.1  9481.760       409.8874 10238.76       315.4635 260.3934 5.634090 270.6515 4.171842 -10.25812      7.010509 0.54 
1 1 1 2   12 8  o 98.70416 1.449033  1361.082       39.95991 114.1116      113.1  1388.180       56.28542 1333.542       56.74104 99.67839 2.021082 97.69665 2.078772 1.981743       2.899322 0.15 
1 1 1 2   12 9  o 167.4436 1.992319  3917.306       93.20479 303.1965      -59.3  4051.252       134.7562 3794.459       129.0517 170.2683 2.832723 164.7842 2.803092 5.484085       3.985178 0.60 
1 1 1 2   12 10 o 145.8825 2.594429  2973.928       105.7440 177.2056      162.6  0.000000       0.000000 2973.928       105.7440 ?        ?        145.8825 2.594429 ?              ?        0.37 
1 1 1 2   12 11 o 123.1964 2.300114  2120.927       79.16952 0.3896708     -177.9 2120.927       79.16952 0.000000       0.000000 123.1964 2.300114 ?        ?        ?              ?        0.00 
1 1 1 2   12 12 o 149.5894 2.123059  3127.181       88.73067 137.1282      38.0   3116.294       108.5311 3149.128       154.0882 149.3141 2.601612 150.0546 3.675439 -0.7405090     4.503026 0.38 
1 1 1 2   12 13 o 118.2787 1.904881  1955.150       62.94851 95.02289      171.3  2036.513       76.99403 1791.126       109.3197 120.7034 2.283109 113.1001 3.463675 7.603363       4.148449 0.23 
1 1 1 2   12 15 o 125.8066 1.987949  2212.750       69.87463 55.63322      45.8   1968.921       110.7077 2374.199       90.08524 118.5398 3.346088 130.2870 2.474809 -11.74719      4.161849 0.19 
1 1 1 2   12 16 o 127.2625 1.998062  2264.481       71.04284 73.45277      43.1   2190.449       119.6856 2304.755       88.27654 125.0100 3.430023 128.3597 2.461535 -3.349640      4.221872 0.26 
1 1 1 2   12 17 o 63.94195 1.432726  571.4485       25.59527 58.55743      22.4   542.9367       34.43679 606.6397       38.25846 62.28028 1.981592 65.82964 2.082773 -3.549358      2.874831 0.11 
1 1 1 2   12 18 o 32.10508 1.779839  144.5576       15.90238 27.89178      -117.1 163.6438       21.52431 121.6184       23.59708 34.12659 2.270399 29.32728 2.918587 4.799307       3.697684 0.02 
1 1 1 2   12 19 o 209.6340 2.798849  6154.313       163.9276 54.96902      -92.1  5868.569       268.7515 6323.611       206.8663 204.2475 4.709591 212.3530 3.486749 -8.105423      5.859835 0.29 
1 1 1 2   12 20 o 225.3530 2.989881  7117.593       188.2470 28.74566      86.0   7064.885       226.8918 7234.020       337.2131 224.3458 3.619846 226.3813 5.331545 -2.035492      6.444273 0.17 
1 1 1 2   12 21 o 33.43996 1.975024  157.0238       18.37006 15.47326      -71.4  170.6654       25.58448 142.5068       26.39274 34.79874 2.651455 31.73476 3.012813 3.063978       4.013385 0.01 
1 1 1 2   12 22 o 190.3557 2.280046  5075.882       121.2608 40.22232      -164.1 4946.135       166.7488 5221.506       176.6571 187.6627 3.180343 192.7831 3.279830 -5.120422      4.568574 0.21 
1 1 1 2   12 23 o 73.96648 1.751862  765.9038       36.20309 22.93937      64.8   703.1079       44.70611 885.5372       61.70597 70.78336 2.263516 79.35664 2.787456 -8.573280      3.590740 0.05 
1 1 1 2   12 24 o 79.06378 1.582002  875.3777       34.94584 41.76189      76.7   864.7942       48.81194 886.5063       50.05318 78.45910 2.229012 79.43295 2.257673 -0.9738464     3.172630 0.12 
1 1 1 2   12 25 o 33.39297 1.895837  157.0089       17.61486 18.60500      165.4  156.6859       25.73283 157.2936       24.16350 33.20502 2.799849 33.30520 2.617819 -0.1001778     3.833032 0.03 
1 1 1 2   12 26 o 32.42024 1.913280  148.2593       17.25323 65.04176      -18.9  127.0501       24.43407 169.3499       24.36558 29.78996 2.975488 34.53553 2.543058 -4.745571      3.914164 0.10 
1 1 1 2   12 27 o 25.42150 2.154965  91.88727       15.16159 26.79482      -157.8 94.98713       21.80589 88.98616       21.09522 25.61390 3.110802 24.77901 3.115846 0.8348885      4.402906 0.03 
1 1 1 2   12 28 o 7.718201 3.429680  -4.486110      14.81545 13.83121      -137.0 6.487319       41.26669 -6.109794      15.87374 13.86834 5.948153 7.829905 3.509750 6.038433       6.906437 0.00 
1 1 1 2   12 29 o 25.65542 2.153305  94.29708       15.29231 27.89611      59.3   105.2275       21.64803 83.40987       21.60523 26.83723 2.934952 23.69727 3.357119 3.139957       4.459169 0.04 
1 1 1 2   12 30 o 21.74922 2.681472  69.45617       15.94938 39.22551      -101.6 67.48950       24.60719 70.88096       20.94457 20.64777 4.400242 21.57558 3.601408 -0.9278145     5.686147 0.05 
1 1 1 2   12 31 o 13.38661 4.564173  27.67364       20.45685 16.30185      124.4  23.41317       32.33363 30.51733       26.41594 13.70450 5.512694 14.15448 5.154191 -0.4499788     7.546885 0.01 
1 1 1 2   12 32 o 9.859072 4.027720  8.752115       17.56997 15.13650      177.2  44.47738       29.31168 -11.28263      21.95052 16.04986 5.463567 8.563828 3.948883 7.486028       6.741235 0.01 
1 1 1 2   12 33 o 9.565133 4.005274  6.658264       17.97151 11.01017      -93.5  12.60606       29.40745 3.112844       22.70456 11.89466 5.059089 9.976105 4.345150 1.918554       6.668936 0.01 
1 1 1 2   13 0  o 261.3458 4.013524  9545.979       293.0571 148.8303      -164.9 0.000000       0.000000 9545.979       293.0571 ?        ?        261.3458 4.013524 ?              ?        0.45 
1 1 1 2   13 1  o 506.4721 6.102715  35873.32       863.5540 257.9215      52.7   34986.07       1455.662 36355.13       1072.701 499.6405 10.42779 509.7146 7.532531 -10.07416      12.86382 0.83 
1 1 1 2   13 2  o 180.7986 2.082944  4566.963       105.2164 145.0617      -1.1   4717.291       154.0987 4435.673       144.0101 183.7374 3.001861 178.1702 2.892991 5.567169       4.169001 0.32 
1 1 1 2   13 3  o 254.0966 2.776723  9021.523       197.1253 23.65929      -33.7  9325.163       408.2574 8929.212       225.1046 258.2425 5.658426 252.7839 3.187308 5.458542       6.494360 0.08 
1 1 1 2   13 4  o 415.6989 3.909367  24151.57       454.0421 224.4233      128.4  24900.08       741.3351 23702.24       574.3751 421.9319 6.288707 411.7519 4.992858 10.18008       8.029724 0.76 
1 1 1 2   13 5  o 89.94934 1.366544  1130.324       34.34255 101.2051      -71.9  1147.138       48.59131 1113.543       48.54412 90.61319 1.919360 89.27634 1.946209 1.336845       2.733436 0.12 
1 1 1 2   13 6  o 381.3224 4.028428  20323.95       429.1792 158.1366      9.5    20699.50       618.2201 19974.57       596.2766 384.7179 5.751616 377.9289 5.647119 6.789001       8.060461 0.64 
1 1 1 2   13 8  o 172.0845 2.027596  4137.519       97.48418 33.43830      -54.1  4152.339       137.5552 4122.563       138.1738 172.3778 2.856175 171.7581 2.879371 0.6196594      4.055676 0.09 
1 1 1 2   13 9  o 440.7848 6.569664  27200.49       809.0596 111.9173      88.8   29027.74       1219.070 25762.12       1081.593 454.7913 9.594129 428.5585 9.033230 26.23285       13.17750 0.61 
1 1 1 2   13 10 o 461.2442 4.841156  29764.87       623.8654 258.2099      -77.0  29541.15       874.1344 29997.12       890.6552 459.1650 6.813945 462.6794 6.889990 -3.514435      9.690294 0.87 
1 1 1 2   13 11 o 518.6081 5.438045  37666.76       787.9395 64.38131      90.6   37720.44       1114.577 37613.13       1114.053 518.3209 7.696627 517.5806 7.704011 0.7402954      10.88990 0.55 
1 1 1 2   13 12 o 207.4568 2.365813  6016.063       137.1257 43.17250      155.8  5764.429       185.2751 6320.868       203.9120 203.0133 3.266492 212.5725 3.433403 -9.559204      4.739011 0.20 
1 1 1 2   13 13 o 128.1826 2.444909  2297.374       87.55942 97.79479      -1.8   0.000000       0.000000 2297.374       87.55942 ?        ?        128.1826 2.444909 ?              ?        0.29 
1 1 1 2   13 14 o 42.63871 1.964786  254.7025       23.34324 96.30866      121.5  284.1664       35.15126 231.4581       31.22165 44.98016 2.811162 40.58055 2.770382 4.399609       3.946852 0.12 
1 1 1 2   13 15 o 168.3023 2.846343  3964.036       133.8407 44.99220      -125.0 3964.036       133.8407 0.000000       0.000000 168.3023 2.846343 ?        ?        ?              ?        0.22 
1 1 1 2   13 16 o 45.50758 1.469619  289.7555       18.66076 59.39246      14.0   286.5742       24.98051 293.7723       28.06934 45.22749 1.981726 45.77791 2.201100 -0.5504189     2.961770 0.08 
1 1 1 2   13 17 o 204.1607 2.364853  5831.627       134.8923 57.75070      -84.0  5496.474       179.6042 6265.316       204.3072 198.0733 3.245486 211.4320 3.458614 -13.35866      4.742909 0.34 
1 1 1 2   13 18 o 162.5372 2.008975  3695.047       91.23007 79.39015      4.7    3669.276       127.1842 3722.361       130.9351 161.8740 2.812194 163.0320 2.874568 -1.157928      4.021390 0.33 
1 1 1 2   13 19 o 35.52908 2.366549  177.4604       23.35756 49.86680      -84.5  177.4604       23.35756 0.000000       0.000000 35.52908 2.366549 ?        ?        ?              ?        0.05 
1 1 1 2   13 20 o 43.08750 1.974048  260.3054       23.70088 55.48760      -102.2 279.7740       39.16771 249.0586       29.76974 44.54939 3.167507 42.09211 2.543282 2.457287       4.062190 0.06 
1 1 1 2   13 21 o 50.69177 1.628177  359.7964       23.02959 33.28440      4.0    333.6148       31.47326 389.9696       33.78726 48.75111 2.317349 52.71843 2.299459 -3.967312      3.264600 0.05 
1 1 1 2   13 22 o 60.08339 1.824482  505.7845       30.59154 51.89186      -97.6  549.2355       51.64819 482.3028       37.96829 62.46664 2.967837 58.61665 2.323004 3.849987       3.768873 0.10 
1 1 1 2   13 23 o 96.34720 1.624573  1299.563       43.73097 64.75387      60.7   1295.718       60.95258 1303.641       62.77766 96.10587 2.270029 96.38817 2.331152 -0.2823029     3.253813 0.20 
1 1 1 2   13 24 o 55.44856 1.707639  431.3383       26.42282 44.18066      -75.8  423.1285       34.34415 443.2460       41.36177 54.83220 2.246607 56.04288 2.649103 -1.210678      3.473469 0.10 
1 1 1 2   13 25 o 73.50820 1.551573  757.5621       31.86536 43.74368      -132.0 738.5718       44.50268 777.5424       45.64800 72.41625 2.202137 74.30412 2.201290 -1.887863      3.113693 0.14 
1 1 1 2   13 26 o 23.96668 2.226710  81.69437       14.73963 56.99587      114.3  103.4384       21.75663 63.24792       20.03911 26.83072 2.951004 20.74399 3.587366 6.086729       4.645172 0.06 
1 1 1 2   13 27 o 37.88709 1.754806  202.5779       18.52465 35.37307      -89.2  189.8767       26.34956 214.9906       26.04865 36.45414 2.604269 38.86109 2.411036 -2.406952      3.548987 0.07 
1 1 1 2   13 28 o 18.35308 2.804571  49.39500       13.92517 25.42716      -0.5   37.48689       19.63526 61.44463       19.75158 15.60460 4.344310 20.23011 3.627841 -4.625511      5.659882 0.03 
1 1 1 2   13 29 o 16.04086 3.280473  38.89810       14.20558 18.29429      127.4  63.70826       23.18482 23.98570       17.97474 20.23577 4.236923 12.78140 4.278527 7.454369       6.021404 0.02 
1 1 1 2   13 30 o 8.034612 3.336979  3.505200       12.32592 13.50525      -99.8  7.499901       17.79727 -0.1771698     17.08736 9.855985 4.043189 8.688497 3.777095 1.167488       5.532976 0.01 
1 1 1 2   13 31 o 20.81109 2.821328  64.75891       15.98227 14.21208      73.3   47.62841       31.77161 70.56220       18.49231 16.62152 5.687533 21.56431 3.163345 -4.942795      6.508055 0.02 
1 1 1 2   13 32 o 13.69356 4.364401  30.59504       18.81256 11.97776      -153.8 -10.85676      29.19098 60.04160       24.60335 9.922576 4.567612 18.83134 4.693250 -8.908759      6.549021 0.01 
1 1 1 2   13 33 o 18.56785 4.020494  56.41533       20.25177 9.400974      -56.0  10.81856       31.95998 87.00684       26.17821 11.96241 5.183192 23.01577 4.226736 -11.05336      6.688107 0.01 
1 1 1 2   14 0  o 510.3269 4.778275  36408.29       681.2876 128.7975      150.5  33741.77       990.8303 38799.50       938.2878 491.0495 7.222094 526.6664 6.376607 -35.61685      9.634301 0.67 
1 1 1 2   14 1  o 74.51216 2.567538  776.6831       53.37103 189.4253      -81.0  776.6831       53.37103 0.000000       0.000000 74.51216 2.567538 ?        ?        ?              ?        0.19 
1 1 1 2   14 2  o 290.3627 3.128397  11781.59       253.7894 131.1468      93.3   12281.41       529.8168 11632.75       289.1173 296.3043 6.399955 288.5080 3.586785 7.796295       7.336515 0.46 
1 1 1 2   14 3  o 204.5737 3.240068  5848.386       185.1889 65.64575      16.1   0.000000       0.000000 5848.386       185.1889 ?        ?        204.5737 3.240068 ?              ?        0.18 
1 1 1 2   14 4  o 314.8625 3.014773  13853.59       265.2078 262.4458      -179.7 13517.91       408.8042 14097.54       348.4946 310.9525 4.705551 317.5869 3.927559 -6.634369      6.129268 0.75 
1 1 1 2   14 5  o 326.0936 3.113658  14860.15       283.6768 30.20952      -106.4 14407.45       434.7948 15195.68       374.3220 321.0050 4.847990 329.7123 4.063491 -8.707306      6.325738 0.14 
1 1 1 2   14 6  o 272.9081 2.649688  10407.29       202.0328 123.7779      -66.0  10559.34       324.3351 10310.89       258.2581 274.8338 4.223894 271.6159 3.403203 3.217834       5.424303 0.47 
1 1 1 2   14 7  o 267.2335 2.911709  9980.006       217.3951 176.9362      -103.4 9977.563       306.8100 9982.468       308.0800 267.1493 4.110595 267.2142 4.126607 -0.6488037E-01 5.824592 0.61 
1 1 1 2   14 8  f 169.0595 2.322550  3993.804       109.7023 55.19418      -38.2  3894.862       130.2148 4235.759       203.6272 166.9414 2.791807 174.0481 4.187508 -7.106720      5.032833 0.15 
1 1 1 2   14 9  o 263.3115 2.878273  9690.956       211.7447 99.37180      -29.9  9602.318       296.0364 9783.807       302.9892 262.0322 4.043706 264.4927 4.100177 -2.460510      5.758734 0.44 
1 1 1 2   14 10 o 74.23094 2.408848  770.9540       49.89186 100.9430      90.0   770.9540       49.89186 0.000000       0.000000 74.23094 2.408848 ?        ?        ?              ?        0.15 
1 1 1 2   14 11 o 141.6737 2.562404  2805.971       101.4256 24.93143      147.8  0.000000       0.000000 2805.971       101.4256 ?        ?        141.6737 2.562404 ?              ?        0.08 
1 1 1 2   14 12 o 124.5548 1.945905  2168.434       67.71624 29.61754      -45.1  2142.706       116.3687 2181.606       83.26596 123.6983 3.370283 124.9148 2.385848 -1.216461      4.129295 0.09 
1 1 1 2   14 13 o 184.3669 2.158824  4752.606       111.2016 36.49414      35.3   4563.201       150.6129 4979.593       164.8791 180.5827 2.985213 188.6263 3.128619 -8.043549      4.324321 0.19 
1 1 1 2   14 14 o 97.42512 3.317405  1330.693       90.16673 79.28085      88.8   0.000000       0.000000 1330.693       90.16673 ?        ?        97.42512 3.317405 ?              ?        0.23 
1 1 1 2   14 15 o 109.4071 1.772775  1673.417       54.18886 84.14178      -106.3 1669.065       66.41874 1682.081       93.71353 109.2436 2.176125 109.5642 3.064428 -0.3206406     3.758488 0.26 
1 1 1 2   14 16 o 116.5682 3.127654  1904.564       101.7693 45.15829      -168.5 1904.564       101.7693 0.000000       0.000000 116.5682 3.127654 ?        ?        ?              ?        0.16 
1 1 1 2   14 17 o 67.33360 1.428321  633.7369       26.87006 66.45392      -39.0  635.8860       36.41822 631.1691       39.80759 67.40280 1.935887 67.13878 2.124853 0.2640228      2.874484 0.13 
1 1 1 2   14 18 o 126.0146 2.019038  2221.365       71.08474 32.81533      167.7  2179.877       83.37772 2331.768       136.0148 124.7978 2.391289 128.8316 3.782890 -4.033737      4.475324 0.12 
1 1 1 2   14 19 o 20.87729 2.516889  61.91608       14.38493 23.41389      -173.6 79.40216       19.50474 41.06220       21.30037 23.60837 3.026613 16.78659 4.464527 6.821775       5.393736 0.01 
1 1 1 2   14 20 o 65.14645 1.514977  593.5079       27.57451 26.37613      -83.3  591.6672       37.67818 595.6307       40.46307 64.98177 2.078003 65.18491 2.225041 -0.2031326     3.044488 0.05 
1 1 1 2   14 21 o 74.19794 2.224530  771.8561       46.06280 66.57234      -43.7  0.000000       0.000000 771.8561       46.06280 ?        ?        74.19794 2.224530 ?              ?        0.14 
1 1 1 2   14 22 o 93.42078 1.589741  1221.369       41.49355 84.61893      132.7  1212.231       57.22790 1231.497       60.25016 92.99406 2.202631 93.71540 2.301105 -0.7213440     3.185383 0.24 
1 1 1 2   14 23 o 11.44977 3.747447  17.86826       13.81187 11.12352      -51.0  20.06982       20.07121 15.88800       19.03577 12.70837 4.509386 11.83836 4.364791 0.8700132      6.275824 0.00 
1 1 1 2   14 24 o 53.82814 1.566373  406.4176       23.53169 24.74720      -30.1  427.1725       33.43613 386.0487       33.12374 55.08337 2.176912 52.34245 2.270433 2.740921       3.145443 0.06 
1 1 1 2   14 25 o 50.21989 1.596077  354.2066       22.36601 18.40821      156.4  355.4923       30.97944 352.8068       32.32402 50.18757 2.214815 49.97214 2.321534 0.2154350      3.208570 0.04 
1 1 1 2   14 26 o 26.29137 2.040162  98.04465       14.86891 41.62170      -101.4 102.1756       21.37076 94.16864       20.70086 26.63784 2.919270 25.55145 2.954104 1.086391       4.153175 0.06 
1 1 1 2   14 27 o 29.21423 1.928641  121.0975       15.65382 40.17318      72.2   124.9268       22.76640 117.6637       21.55863 29.42706 2.802900 28.57371 2.733794 0.8533592      3.915339 0.07 
1 1 1 2   14 28 o 17.16289 3.023485  43.77649       13.96860 4.842838      152.7  26.86976       21.65515 55.82393       18.28010 13.63804 4.694565 19.25238 3.528458 -5.614338      5.872730 0.00 
1 1 1 2   14 29 o 21.72996 3.501885  71.49411       20.53794 29.49475      31.2   71.49411       20.53794 0.000000       0.000000 21.72996 3.501885 ?        ?        ?              ?        0.04 
1 1 1 2   14 30 o 28.92710 2.326616  121.5867       18.64510 24.13946      147.3  144.4703       37.41668 114.0274       21.50534 29.99506 4.612326 27.76446 2.811027 2.230600       5.401428 0.04 
1 1 1 2   14 31 o 14.88377 5.379923  36.55204       28.70975 20.42007      -95.1  36.55204       28.70975 0.000000       0.000000 14.88377 5.379923 ?        ?        ?              ?        0.02 
1 1 1 2   14 32 o 11.91465 4.316115  21.45905       18.49125 6.010547      -85.6  -8.232803      28.91101 42.01384       24.05477 9.997732 4.581307 15.56208 4.932267 -5.564351      6.731688 0.00 
1 1 1 2   15 0  o 187.0900 2.481864  4890.824       129.7297 84.43797      -13.5  0.000000       0.000000 4890.824       129.7297 ?        ?        187.0900 2.481864 ?              ?        0.23 
1 1 1 2   15 1  o 91.81007 1.896529  1177.661       48.64752 103.5008      -47.6  0.000000       0.000000 1177.661       48.64752 ?        ?        91.81007 1.896529 ?              ?        0.14 
1 1 1 2   15 2  o 399.9836 4.216914  22364.71       471.2461 81.08543      8.8    23088.52       974.5160 22143.80       538.3786 405.9658 8.591890 397.9597 4.842146 8.006073       9.862401 0.44 
1 1 1 2   15 3  o 235.5530 2.602870  7753.113       171.2979 134.6409      105.8  8200.338       362.5692 7624.601       194.3575 242.1449 5.359259 233.5828 2.978171 8.562134       6.131163 0.44 
1 1 1 2   15 4  o 384.2508 3.630412  20637.33       389.7459 112.6788      82.9   21109.71       631.0355 20346.00       495.5639 388.4536 5.814386 381.4607 4.649850 6.992828       7.445012 0.58 
1 1 1 2   15 5  o 174.3273 2.838613  4246.910       138.2555 90.64594      -76.5  0.000000       0.000000 4246.910       138.2555 ?        ?        174.3273 2.838613 ?              ?        0.26 
1 1 1 2   15 6  o 205.8159 2.084061  5918.830       119.8396 162.3111      -102.7 5535.583       177.8989 6237.230       162.1511 199.0108 3.199527 211.2618 2.747187 -12.25099      4.217109 0.49 
1 1 1 2   15 7  o 485.3351 5.870246  32974.54       795.9922 156.2371      168.6  32522.29       959.3375 33973.92       1426.093 481.7552 7.127450 491.5352 10.38442 -9.780060      12.59511 0.79 
1 1 1 2   15 8  o 363.0585 3.868584  18434.15       392.4094 148.0284      -79.9  18470.93       555.6082 18397.55       554.2955 363.2154 5.475119 362.4935 5.473060 0.7218933      7.741532 0.72 
1 1 1 2   15 10 o 261.1752 2.861852  9538.252       208.8286 151.8237      93.7   9498.258       293.2022 9579.427       297.5013 260.5023 4.028513 261.6078 4.070309 -1.105438      5.726808 0.68 
1 1 1 2   15 11 o 161.8737 2.788897  3664.778       126.1303 89.96824      -62.3  0.000000       0.000000 3664.778       126.1303 ?        ?        161.8737 2.788897 ?              ?        0.34 
1 1 1 2   15 12 o 74.97999 1.364569  785.6462       28.58588 29.23370      122.8  809.6826       39.25267 758.5031       41.71244 76.10703 1.846008 73.62951 2.029632 2.477516       2.743566 0.07 
1 1 1 2   15 13 o 129.5357 1.701745  2345.534       61.58778 100.7672      55.0   2321.942       84.90915 2371.725       89.46595 128.8440 2.358736 130.2109 2.459234 -1.366821      3.407560 0.38 
1 1 1 2   15 14 o 83.35786 1.408655  971.1452       32.80667 84.42250      40.8   948.6518       44.09310 999.0385       49.10118 82.36991 1.915981 84.52239 2.079263 -2.152481      2.827422 0.22 
1 1 1 2   15 15 o 125.1405 1.959396  2189.925       68.50636 85.78478      -150.2 2150.345       80.53124 2293.574       130.3187 123.9781 2.324923 127.8515 3.652038 -3.873375      4.329278 0.32 
1 1 1 2   15 16 o 48.81593 1.516156  333.4410       20.65330 18.16776      -69.0  340.2226       25.17937 319.4962       36.10655 49.29192 1.831531 47.69401 2.720928 1.597908       3.279932 0.03 
1 1 1 2   15 17 o 134.6425 2.006977  2535.863       75.49799 37.58124      11.7   2448.680       90.41665 2736.629       137.2071 132.2647 2.446772 139.6335 3.519836 -7.368729      4.286717 0.14 
1 1 1 2   15 18 o 94.43299 1.812325  1247.280       47.81571 83.57729      -158.5 1169.322       78.15560 1293.915       60.44882 91.27825 3.069022 96.15012 2.250231 -4.871872      3.805580 0.22 
1 1 1 2   15 19 o 69.66457 1.472232  678.6119       28.65490 40.95635      -87.3  649.2185       38.03054 717.2144       43.58283 68.08221 2.001519 71.54442 2.182917 -3.462204      2.961622 0.08 
1 1 1 2   15 20 o 114.3387 1.952356  1829.857       62.36820 44.10278      52.2   1749.495       103.4001 1875.815       78.19383 111.5449 3.321580 115.7052 2.418850 -4.160294      4.108982 0.15 
1 1 1 2   15 21 o 152.5927 1.950635  3260.716       83.16116 68.42237      -158.4 3135.027       112.3927 3412.778       123.6230 149.4574 2.691597 155.8970 2.838251 -6.439590      3.911567 0.32 
1 1 1 2   15 22 o 101.4130 1.634959  1440.013       46.32458 12.74997      73.4   1419.548       64.34801 1462.031       66.74335 100.5789 2.289905 102.0625 2.340620 -1.483627      3.274472 0.04 
1 1 1 2   15 23 o 23.57693 2.284354  78.85221       14.85909 41.31906      -28.8  84.76855       21.45205 73.39568       20.60158 24.27538 3.244083 22.53088 3.376627 1.744493       4.682487 0.04 
1 1 1 2   15 24 o 37.27458 1.703248  195.3609       17.69099 17.33623      -164.5 213.8652       24.88710 176.4594       25.15270 38.90259 2.299997 35.27132 2.570055 3.631268       3.448938 0.03 
1 1 1 2   15 25 o 26.13918 2.016066  96.77704       14.60969 28.91228      51.5   96.65256       20.74115 96.89962       20.58221 25.93084 2.913225 25.97127 2.885165 -0.4043770E-01 4.100129 0.04 
1 1 1 2   15 26 o 70.28448 1.530458  694.4021       30.05326 22.34253      -19.8  706.5799       42.30035 681.9896       42.70601 70.65501 2.145327 69.38774 2.205705 1.267273       3.076941 0.08 
1 1 1 2   15 27 o 25.48175 2.388762  93.32301       16.80815 29.27628      123.5  91.72385       25.39702 94.56934       22.42084 24.75219 3.793177 25.36399 3.237612 -0.6118031     4.987015 0.04 
1 1 1 2   15 28 o 14.30082 3.249438  31.02003       12.68709 25.05018      -90.6  43.14917       17.80350 18.50527       18.08430 16.70963 3.887046 11.77757 4.268090 4.932055       5.772843 0.02 
1 1 1 2   15 29 o 30.45451 2.731006  136.0239       22.99082 12.95956      43.2   136.0239       22.99082 0.000000       0.000000 30.45451 2.731006 ?        ?        ?              ?        0.03 
1 1 1 2   15 30 o 31.63175 4.279788  159.0033       36.85358 7.560255      -97.3  159.0033       36.85358 0.000000       0.000000 31.63175 4.279788 ?        ?        ?              ?        0.02 
1 1 1 2   15 31 o 35.83055 3.746479  200.9025       36.95118 14.58190      -122.4 200.9025       36.95118 0.000000       0.000000 35.83055 3.746479 ?        ?        ?              ?        0.03 
1 1 1 2   15 32 o 11.25760 4.223249  18.16506       17.96874 24.65875      89.1   23.08851       28.33157 14.85189       23.24113 12.83376 5.161021 11.34280 4.632934 1.490952       6.935431 0.02 
1 1 1 2   16 0  f 311.1526 3.842864  13533.83       334.0714 112.5842      5.3    13385.03       404.4939 13853.11       592.5171 309.3871 4.679495 314.5813 6.741510 -5.194214      8.206439 0.52 
1 1 1 2   16 1  o 254.1606 2.780710  9027.197       197.4580 141.0817      127.3  8238.532       358.5159 9370.602       236.5728 242.6906 5.287430 258.9319 3.270156 -16.24130      6.216980 0.53 
1 1 1 2   16 2  o 612.8091 6.366856  52562.64       1090.087 25.80309      -83.4  51505.15       2132.710 52936.61       1268.273 604.8921 12.61953 614.7789 7.383851 -9.886780      14.62100 0.27 
1 1 1 2   16 3  o 73.04918 2.668002  746.7005       54.36034 73.91620      23.2   746.7005       54.36034 0.000000       0.000000 73.04918 2.668002 ?        ?        ?              ?        0.10 
1 1 1 2   16 4  o 132.4951 1.934805  2452.847       71.62225 30.71826      23.9   2114.060       113.7527 2675.370       92.19050 122.9360 3.314883 138.3673 2.384745 -15.43126      4.083559 0.07 
1 1 1 2   16 5  o 352.4693 7.546173  17416.65       743.1199 142.3017      -165.5 0.000000       0.000000 17416.65       743.1199 ?        ?        352.4693 7.546173 ?              ?        0.67 
1 1 1 2   16 6  o 361.0295 3.826191  18227.69       385.9403 80.41784      82.6   17909.81       536.9493 18567.44       555.1075 357.6814 5.373116 364.1772 5.455739 -6.495819      7.657380 0.50 
1 1 1 2   16 7  o 194.7376 1.988820  5299.453       108.2072 77.13899      -43.5  5296.631       171.0792 5301.334       139.7011 194.6350 3.146048 194.7496 2.567511 -0.1146240     4.060755 0.31 
1 1 1 2   16 8  o 101.7456 1.681399  1446.577       47.79660 83.02467      80.2   0.000000       0.000000 1446.577       47.79660 ?        ?        101.7456 1.681399 ?              ?        0.20 
1 1 1 2   16 9  o 337.7095 3.611831  15958.96       340.7858 91.15176      170.4  16068.08       484.7827 15852.37       479.1545 338.5712 5.124909 336.2966 5.099673 2.274658       7.229893 0.59 
1 1 1 2   16 10 o 183.5466 2.491006  4710.964       127.7415 43.72816      92.6   4632.981       218.3071 4751.568       157.5250 181.8408 4.297003 184.2889 3.059424 -2.448044      5.274875 0.21 
1 1 1 2   16 11 o 141.9542 1.786198  2816.787       70.84166 46.69512      -15.0  2763.558       97.47510 2876.376       103.1348 140.5649 2.482023 143.3988 2.574239 -2.833832      3.575912 0.20 
1 1 1 2   16 12 o 73.06393 1.820130  746.3084       37.15493 79.70278      -41.7  746.3084       37.15493 0.000000       0.000000 73.06393 1.820130 ?        ?        ?              ?        0.19 
1 1 1 2   16 13 o 189.8568 2.544653  5043.501       134.9788 36.45995      -112.3 4995.828       226.5755 5069.729       168.0551 188.6763 4.298181 190.2666 3.161392 -1.590286      5.335612 0.22 
1 1 1 2   16 14 o 41.34611 1.351585  239.1839       15.59211 83.60710      106.1  223.9489       19.52046 266.0362       25.91544 39.98389 1.751658 43.55997 2.135927 -3.576080      2.762334 0.11 
1 1 1 2   16 15 o 159.0650 2.271222  3540.018       100.9357 39.47286      -76.9  3529.012       120.8195 3565.447       183.6520 158.7634 2.723803 159.2973 4.129933 -0.5338287     4.947267 0.20 
1 1 1 2   16 16 o 36.34030 1.484970  184.9258       15.04531 87.41044      60.1   176.2722       18.64939 201.0560       25.46173 35.45124 1.889706 37.82373 2.422150 -2.372490      3.072100 0.09 
1 1 1 2   16 17 o 50.64187 1.511610  358.8854       21.36357 65.37095      -160.2 375.9550       26.32919 325.9892       36.55095 51.81338 1.821633 48.16387 2.727375 3.649509       3.279774 0.10 
1 1 1 2   16 18 o 75.54419 1.574777  798.0773       33.23771 38.91863      159.3  773.4282       40.45809 849.2525       58.29548 74.32191 1.950083 77.80383 2.685807 -3.481911      3.319094 0.09 
1 1 1 2   16 19 o 49.63457 1.855082  345.2302       25.67990 31.79022      -48.4  327.7079       41.91973 355.7558       32.48993 48.21495 3.128798 50.34325 2.316125 -2.128296      3.892790 0.05 
1 1 1 2   16 20 o 157.7411 1.987303  3484.264       87.58295 32.09818      110.5  3425.393       120.0927 3551.150       128.0079 156.2315 2.751295 159.0385 2.880870 -2.806946      3.983596 0.16 
1 1 1 2   16 21 o 30.13640 2.544424  128.4011       21.22359 31.90165      -163.5 128.4011       21.22359 0.000000       0.000000 30.13640 2.544424 ?        ?        ?              ?        0.03 
1 1 1 2   16 22 o 53.49336 1.509266  401.0241       22.53421 41.01006      2.8    418.6497       30.95827 381.1626       32.86335 54.58697 2.033465 52.04555 2.265474 2.541420       3.044232 0.09 
1 1 1 2   16 23 o 53.47906 1.539104  401.1900       22.97262 13.44135      -113.6 433.8448       31.76050 365.3610       33.26831 55.52705 2.050778 50.89153 2.346089 4.635521       3.116059 0.03 
1 1 1 2   16 24 o 14.62227 3.644278  31.75811       14.83429 21.26221      -93.6  9.162836       27.61732 40.92079       17.58669 12.29292 5.039044 16.57388 3.868715 -4.280954      6.352867 0.02 
1 1 1 2   16 25 o 66.51947 1.506225  621.4362       27.99300 25.49487      49.9   653.4557       39.39708 588.7881       39.78187 68.01852 2.075557 64.51434 2.210345 3.504181       3.032088 0.09 
1 1 1 2   16 26 f 47.17538 1.736251  314.2607       22.84531 37.39253      147.3  335.9197       39.03368 302.9760       28.17497 48.31834 2.904871 46.17322 2.190294 2.145123       3.638085 0.11 
1 1 1 2   16 27 o 50.72897 2.184749  367.2466       30.89222 18.01341      -29.6  367.2466       30.89222 0.000000       0.000000 50.72897 2.184749 ?        ?        ?              ?        0.06 
1 1 1 2   16 28 o 31.83669 2.043043  145.1974       18.07665 20.27914      -76.5  135.4465       23.03796 160.8175       29.15852 30.44577 2.737559 32.93323 3.209666 -2.487457      4.218553 0.04 
1 1 1 2   16 29 o 33.31879 4.187242  174.4147       38.12005 14.56436      -50.5  174.4147       38.12005 0.000000       0.000000 33.31879 4.187242 ?        ?        ?              ?        0.03 
1 1 1 2   16 30 o 18.82501 4.057839  57.29184       20.71291 17.26232      164.5  68.19611       31.77261 49.23258       27.31508 19.50224 5.560484 16.80149 5.246491 2.700752       7.644910 0.02 
1 1 1 2   16 31 o 7.392312 3.411110  -9.208502      16.42084 18.94896      123.7  -12.73783      25.11518 -6.573256      21.70205 8.988568 4.172387 8.824658 4.015173 0.1639099      5.790546 0.01 
1 1 1 2   17 0  o 58.47761 1.099616  477.7408       17.96559 155.6833      111.4  499.3032       27.30152 461.2729       23.85932 59.75761 1.636786 57.43986 1.487989 2.317749       2.212053 0.17 
1 1 1 2   17 1  o 224.0786 2.882219  7017.937       180.4422 94.80424      -126.2 0.000000       0.000000 7017.937       180.4422 ?        ?        224.0786 2.882219 ?              ?        0.38 
1 1 1 2   17 2  o 117.0465 1.802232  1914.219       58.93589 99.64317      -148.7 0.000000       0.000000 1914.219       58.93589 ?        ?        117.0465 1.802232 ?              ?        0.22 
1 1 1 2   17 3  o 63.47243 1.270881  562.8617       22.53724 37.90470      177.0  548.2806       46.45961 567.3487       25.77269 62.57596 2.663493 63.72382 1.447595 -1.147854      3.031456 0.05 
1 1 1 2   17 4  f 133.6693 2.459755  2497.205       91.86166 21.62818      -132.0 2507.462       128.4162 2486.456       131.4614 133.8688 3.436281 133.3004 3.532962 0.5683899      4.928473 0.06 
1 1 1 2   17 5  o 360.0107 3.823121  18129.76       384.5424 87.38895      -91.8  18010.57       764.9257 18170.06       444.8405 358.1090 7.645277 360.3299 4.418687 -2.220886      8.830348 0.58 
1 1 1 2   17 6  o 254.7391 2.496789  9071.023       177.7003 126.9881      11.2   9035.478       280.3651 9094.893       229.7405 254.1146 3.948966 255.0183 3.224448 -0.9036407     5.098176 0.61 
1 1 1 2   17 7  o 171.1523 2.007538  4094.137       95.99694 112.2712      123.6  3797.464       128.3559 4470.725       144.6140 164.7966 2.787769 178.8027 2.894847 -14.00612      4.018929 0.44 
1 1 1 2   17 8  o 276.0339 2.989396  10658.17       230.5455 40.08542      -143.2 10831.61       332.3691 10497.34       320.0603 278.0774 4.278034 273.7690 4.184433 4.308319       5.984234 0.28 
1 1 1 2   17 9  o 255.3639 2.807395  9122.512       200.2968 91.32015      160.0  9197.212       405.3714 9098.384       230.3848 255.8508 5.670946 254.9671 3.234140 0.8837738      6.528345 0.58 
1 1 1 2   17 10 o 68.81030 1.945498  662.4998       37.36448 74.94507      -96.2  0.000000       0.000000 662.4998       37.36448 ?        ?        68.81030 1.945498 ?              ?        0.17 
1 1 1 2   17 11 f 94.21606 1.441503  1240.645       37.94471 38.90635      129.5  1211.397       51.37280 1275.757       56.28711 93.07845 1.975483 95.51276 2.109292 -2.434303      2.889921 0.12 
1 1 1 2   17 12 o 38.12162 1.368237  203.3719       14.54918 30.15389      18.8   203.6237       18.49889 202.9637       23.55748 38.12439 1.741326 38.02783 2.227006 0.9656525E-01  2.826972 0.04 
1 1 1 2   17 13 o 122.0103 1.642659  2081.165       55.99572 65.11833      -98.3  2060.706       77.02354 2104.099       81.54998 121.3668 2.271500 122.6292 2.380231 -1.262390      3.290169 0.26 
1 1 1 2   17 14 o 126.6669 2.395458  2245.305       84.77399 49.57582      4.8    2207.636       111.2826 2297.393       130.8596 125.4760 3.176911 127.9245 3.665127 -2.448502      4.850353 0.21 
1 1 1 2   17 15 o 61.71765 1.347538  532.4328       23.23600 71.54646      112.1  550.1555       30.92029 509.4396       35.21914 62.69785 1.766906 60.30814 2.093394 2.389706       2.739389 0.14 
1 1 1 2   17 16 o 131.5699 1.741583  2420.967       64.01942 17.91095      -132.4 2425.155       88.70859 2416.414       92.48361 131.6149 2.412403 131.3644 2.519859 0.2504730      3.488463 0.07 
1 1 1 2   17 17 o 63.24009 1.401460  559.1520       24.76190 81.79387      -136.1 550.1266       32.29306 572.0309       38.57587 62.68128 1.846010 63.89079 2.164183 -1.209507      2.844546 0.16 
1 1 1 2   17 18 o 183.1004 2.551856  4698.691       130.5438 33.73637      93.3   4356.071       210.6425 4912.343       166.3388 175.7764 4.289185 187.0476 3.182955 -11.27127      5.341190 0.19 
1 1 1 2   17 19 o 17.48158 2.626720  43.80482       12.43305 29.32209      138.9  30.69465       14.90081 73.84888       22.55720 14.48947 3.675716 22.61711 3.697378 -8.127639      5.213587 0.02 
1 1 1 2   17 20 o 117.0345 1.868123  1918.262       61.08441 77.97491      -40.5  1874.785       74.54562 2007.116       106.5694 115.6238 2.307618 119.3817 3.197978 -3.757820      3.943624 0.30 
1 1 1 2   17 21 o 113.0826 1.666749  1791.174       52.65954 27.98580      56.6   1832.996       72.94201 1745.650       76.10215 114.2607 2.284914 111.4648 2.443702 2.795898       3.345521 0.12 
1 1 1 2   17 22 o 11.43237 3.901012  17.23225       14.94460 42.53907      156.1  20.04720       15.72594 -9.002420      48.00868 12.11392 4.000422 14.17580 6.242203 -2.061884      7.414073 0.02 
1 1 1 2   17 23 o 52.34755 1.484469  384.5173       21.68900 30.76499      -81.6  380.3140       29.42098 389.5208       32.09952 51.95950 2.030572 52.54985 2.191140 -0.5903549     2.987359 0.08 
1 1 1 2   17 24 o 24.03245 1.983151  81.89785       13.19731 31.29230      38.5   92.68487       18.79635 71.40979       18.53405 25.42809 2.686311 22.18965 3.071872 3.238447       4.080767 0.04 
1 1 1 2   17 25 o 67.41871 2.154163  643.9358       40.52397 16.28050      -153.6 0.000000       0.000000 643.9358       40.52397 ?        ?        67.41871 2.154163 ?              ?        0.06 
1 1 1 2   17 26 o 41.49150 1.581861  243.1045       18.30384 17.17636      -47.7  259.0730       25.69710 226.6590       26.07818 42.63728 2.164246 39.80054 2.355724 2.836731       3.198968 0.04 
1 1 1 2   17 27 o 10.27658 3.403018  15.06619       11.37739 21.20251      117.5  15.25324       16.33123 14.88979       15.85927 10.94945 4.041830 10.81606 3.984677 0.1333933      5.675741 0.01 
1 1 1 2   17 28 o 8.262996 3.500445  2.333731       13.98322 7.012115      100.4  22.42011       26.96836 -5.052092      16.35322 13.14898 5.113584 7.932461 3.558524 5.216516       6.229914 0.00 
1 1 1 2   17 29 o 16.09986 5.266069  44.19092       27.27633 9.051653      -47.9  44.19092       27.27633 0.000000       0.000000 16.09986 5.266069 ?        ?        ?              ?        0.01 
1 1 1 2   17 30 o 21.60283 3.232099  71.97973       18.90911 15.88235      -168.4 34.48954       28.49920 101.4634       25.27347 14.41893 5.336290 25.38968 3.669132 -10.97075      6.475996 0.02 
1 1 1 2   17 31 o 23.32373 4.072226  89.26031       25.57133 12.14681      70.3   0.000000       0.000000 89.26031       25.57133 ?        ?        23.32373 4.072226 ?              ?        0.02 
1 1 1 2   18 0  o 189.8780 1.949848  5038.284       103.4394 65.39746      5.9    5396.442       172.7798 4838.203       129.1395 196.4556 3.147876 186.0491 2.484395 10.40643       4.010155 0.28 
1 1 1 2   18 1  o 277.2951 2.686680  10748.88       208.1464 104.2210      -132.2 10811.82       330.5190 10707.51       267.9562 277.9620 4.255985 276.6980 3.466147 1.264008       5.488860 0.56 
1 1 1 2   18 2  o 97.85954 1.630660  1338.141       44.58383 53.26306      -7.2   1237.690       75.31462 1392.332       55.31756 94.04510 2.869728 99.81506 1.983609 -5.769966      3.488559 0.12 
1 1 1 2   18 3  o 87.68840 2.022105  1074.617       49.54007 80.21825      -167.1 1040.606       66.78331 1116.231       73.87230 86.22852 2.775699 89.29877 2.965022 -3.070259      4.061510 0.18 
1 1 1 2   18 4  o 100.4736 1.673561  1410.676       46.97907 61.99119      17.6   0.000000       0.000000 1410.676       46.97907 ?        ?        100.4736 1.673561 ?              ?        0.16 
1 1 1 2   18 5  o 120.3545 1.596768  2024.192       53.69268 82.19339      76.2   2043.400       109.2601 2018.077       61.65037 120.8177 3.239755 120.1661 1.836297 0.6516495      3.723977 0.26 
1 1 1 2   18 6  o 170.3914 2.011280  4058.273       95.74828 69.04340      32.5   4067.704       193.4972 4055.216       110.1835 170.4291 4.063686 170.3103 2.315606 0.1188049      4.677133 0.30 
1 1 1 2   18 7  o 205.0733 2.326729  5880.461       133.3109 44.09077      -165.2 5771.174       263.7335 5917.968       154.5024 202.8702 4.653034 205.6935 2.688461 -2.823380      5.373876 0.25 
1 1 1 2   18 8  o 54.30347 1.390999  412.3759       21.08664 89.61693      -155.6 0.000000       0.000000 412.3759       21.08664 ?        ?        54.30347 1.390999 ?              ?        0.16 
1 1 1 2   18 9  o 105.6002 2.022775  1559.280       59.67921 32.70536      -53.5  0.000000       0.000000 1559.280       59.67921 ?        ?        105.6002 2.022775 ?              ?        0.12 
1 1 1 2   18 10 o 298.9457 2.889696  12510.75       241.3544 40.98038      -141.1 12336.13       375.8296 12633.31       314.8603 296.3936 4.538489 300.1885 3.754161 -3.794922      5.889958 0.39 
1 1 1 2   18 11 o 63.83051 1.981334  570.3162       35.29154 41.08664      79.7   0.000000       0.000000 570.3162       35.29154 ?        ?        63.83051 1.981334 ?              ?        0.09 
1 1 1 2   18 12 o 121.8508 1.636338  2075.778       55.70733 27.33061      -45.1  2049.156       76.47346 2105.876       81.31320 121.0234 2.261678 122.6776 2.372384 -1.654213      3.277712 0.11 
1 1 1 2   18 13 o 125.0989 1.946011  2188.834       68.01576 57.12243      -156.4 2129.220       79.18370 2356.594       132.8329 123.3542 2.297581 129.5526 3.673563 -6.198380      4.332891 0.25 
1 1 1 2   18 14 o 177.4055 2.108961  4403.346       104.5313 19.54946      104.6  4243.319       141.3672 4596.392       155.2677 174.0316 2.907434 181.0971 3.068731 -7.065536      4.227326 0.11 
1 1 1 2   18 15 f 41.75154 1.372368  243.9536       15.98687 33.72591      -138.2 237.2163       20.07442 255.6353       26.43347 41.14679 1.750206 42.67987 2.224445 -1.533085      2.830438 0.05 
1 1 1 2   18 16 o 81.88213 1.632101  937.6882       37.33765 62.74028      -86.4  898.1413       56.23703 968.8628       49.93055 80.03413 2.518124 83.16933 2.150586 -3.135201      3.311490 0.16 
1 1 1 2   18 17 f 152.5478 1.915795  3256.781       81.65179 55.06934      94.6   3238.228       112.6956 3277.284       118.4666 151.9848 2.653970 152.8739 2.773650 -0.8890686     3.838839 0.26 
1 1 1 2   18 18 o 116.5922 1.651512  1901.930       53.79748 91.46864      12.3   1861.966       72.32965 1951.414       80.48425 115.2848 2.245606 117.9906 2.441477 -2.705818      3.317161 0.33 
1 1 1 2   18 19 o 77.06234 1.447128  830.8140       31.15731 18.85312      -175.5 810.8065       41.03941 858.0375       47.87156 76.06066 1.932779 78.20987 2.192977 -2.149208      2.923146 0.05 
1 1 1 2   18 20 o 78.02413 1.573010  852.3420       34.29029 16.51553      -168.0 834.8828       42.03626 887.0649       59.28156 77.14981 1.951764 79.38480 2.676659 -2.234985      3.312685 0.05 
1 1 1 2   18 21 o 85.75522 2.015805  1032.440       48.29696 30.55216      14.9   1032.440       48.29696 0.000000       0.000000 85.75522 2.015805 ?        ?        ?              ?        0.12 
1 1 1 2   18 22 o 41.89685 1.489304  246.3811       17.40541 42.56697      -169.6 244.8391       23.29182 248.3311       26.19268 41.68507 2.005804 41.93710 2.243646 -0.2520332     3.009518 0.09 
1 1 1 2   18 23 o 19.01014 2.155527  51.58474       11.24669 21.90495      55.7   45.99540       15.72314 57.44071       16.09379 17.68474 3.303670 19.89292 2.987917 -2.208179      4.454423 0.02 
1 1 1 2   18 24 o 14.21145 3.162657  30.02770       12.23394 7.872882      154.4  21.12150       21.50766 34.28766       14.87476 12.86328 4.655540 15.12738 3.576226 -2.264104      5.870557 0.01 
1 1 1 2   18 25 o 18.90436 2.284192  51.50971       11.82008 11.17253      173.2  50.23620       16.61922 52.81337       16.81472 18.35257 3.365152 18.84475 3.314617 -0.4921761     4.723445 0.01 
1 1 1 2   18 26 o 17.66225 3.045807  46.49091       14.48728 19.36035      25.5   19.51734       25.25256 59.72400       17.68751 12.81987 4.958505 19.98163 3.282147 -7.161761      5.946365 0.02 
1 1 1 2   18 27 o 13.96871 3.029719  29.61345       11.48314 11.75528      -7.1   22.99553       15.58549 37.47203       16.98367 12.33719 3.976561 15.45162 3.926610 -3.114433      5.588497 0.01 
1 1 1 2   18 28 o 11.51994 4.316298  17.95489       18.75700 4.564482      -173.2 41.53641       24.72673 -14.00589      28.78654 15.76890 5.001033 9.741002 4.502523 6.027896       6.729268 0.00 
1 1 1 2   18 29 o 26.64515 4.206959  114.7551       30.28011 6.116076      -56.1  114.7551       30.28011 0.000000       0.000000 26.64515 4.206959 ?        ?        ?              ?        0.01 
1 1 1 2   18 30 o 35.84723 3.094550  196.1283       30.68987 5.925622      -55.2  0.000000       0.000000 196.1283       30.68987 ?        ?        35.84723 3.094550 ?              ?        0.01 
1 1 1 2   18 31 o 17.04336 4.655262  51.10411       22.78929 7.567262      17.7   0.000000       0.000000 51.10411       22.78929 ?        ?        17.04336 4.655262 ?              ?        0.01 
1 1 1 2   19 0  o 118.6338 1.839475  1966.971       60.96957 80.55889      56.7   0.000000       0.000000 1966.971       60.96957 ?        ?        118.6338 1.839475 ?              ?        0.26 
1 1 1 2   19 1  o 93.87511 2.999460  1233.870       78.56816 87.43765      -174.1 0.000000       0.000000 1233.870       78.56816 ?        ?        93.87511 2.999460 ?              ?        0.23 
1 1 1 2   19 2  o 81.96602 1.561967  938.8658       35.76980 69.65678      -47.5  951.2315       61.75206 932.6216       43.88120 82.43174 2.684887 81.68549 1.922750 0.7462463      3.302360 0.16 
1 1 1 2   19 3  o 74.48098 1.301989  775.1519       27.09340 24.16270      40.6   881.1448       57.94135 745.4911       30.65073 79.33508 2.617626 73.03889 1.502020 6.296181       3.017951 0.05 
1 1 1 2   19 4  o 145.5278 1.798804  2960.143       73.13757 112.9775      -20.2  3021.177       149.4034 2940.907       83.87471 146.8949 3.640349 145.0412 2.069803 1.853683       4.187627 0.43 
1 1 1 2   19 5  o 231.0762 2.966009  7471.646       191.4866 24.23780      -95.2  0.000000       0.000000 7471.646       191.4866 ?        ?        231.0762 2.966009 ?              ?        0.19 
1 1 1 2   19 6  o 321.4799 3.452013  14474.09       310.0538 66.62205      173.7  14093.73       604.4585 14609.89       361.1906 316.0550 6.845307 322.8431 4.004369 -6.788116      7.930523 0.60 
1 1 1 2   19 7  o 26.42383 1.283165  97.80547       9.444715 6.788177      109.4  175.2741       25.27563 85.23322       10.18230 35.30003 2.580638 24.64989 1.485388 10.65015       2.977594 0.01 
1 1 1 2   19 8  o 201.7201 2.302589  5692.069       129.7706 28.82066      118.0  5941.139       271.4376 5618.273       147.7499 205.6380 4.724500 200.3655 2.639329 5.272476       5.411743 0.21 
1 1 1 2   19 9  o 121.5473 1.449334  2064.990       49.21807 48.29515      -80.3  2054.054       78.00102 2072.225       63.44261 121.1725 2.304016 121.7373 1.865290 -0.5648499     2.964422 0.21 
1 1 1 2   19 10 o 84.77862 1.323709  1004.556       31.35376 46.72362      48.2   1088.052       47.66687 940.8807       41.62628 88.20618 1.934224 82.02937 1.816299 6.176819       2.653331 0.14 
1 1 1 2   19 11 o 132.4516 1.672115  2452.863       61.87770 20.42367      -153.1 2485.153       89.46162 2423.247       85.67754 133.2588 2.402870 131.5956 2.330317 1.663208       3.347261 0.10 
1 1 1 2   19 12 o 106.6425 1.532644  1589.947       45.66490 65.23281      -52.7  1572.855       62.25651 1609.852       67.18451 106.0311 2.101555 107.2600 2.241923 -1.228882      3.072906 0.24 
1 1 1 2   19 13 o 83.42641 1.611551  973.1832       37.56284 55.20576      -78.6  987.3253       58.98612 963.5361       48.71822 83.93629 2.518144 82.95802 2.103646 0.9782639      3.281216 0.15 
1 1 1 2   19 14 o 28.57961 1.480080  114.5067       11.77796 23.41754      -106.3 116.6257       14.26790 109.9743       20.86731 28.82104 1.780596 27.88676 2.712523 0.9342804      3.244735 0.02 
1 1 1 2   19 15 o 155.6376 3.907561  3408.850       169.7804 62.21784      -54.2  3408.850       169.7804 0.000000       0.000000 155.6376 3.907561 ?        ?        ?              ?        0.31 
1 1 1 2   19 16 o 77.90092 1.410954  848.6065       30.70904 57.66115      73.8   831.1115       40.65005 871.8643       46.86916 77.06287 1.888014 78.88174 2.128615 -1.818871      2.845276 0.15 
1 1 1 2   19 17 o 46.66818 1.551350  305.0017       20.19935 22.15187      51.2   292.1872       27.98072 318.9478       29.19002 45.61771 2.201908 47.66600 2.197785 -2.048286      3.111054 0.03 
1 1 1 2   19 18 o 55.02148 1.391179  423.7492       21.36868 31.46449      -110.4 434.4286       27.80687 408.3467       33.39434 55.67502 1.789970 53.92781 2.221160 1.747211       2.852638 0.06 
1 1 1 2   19 19 o 39.92354 1.417848  223.3294       15.78991 50.82946      90.1   213.8859       19.88084 239.4641       25.98646 39.02974 1.828255 41.24927 2.263539 -2.219528      2.909660 0.08 
1 1 1 2   19 20 o 63.04593 1.672022  557.4530       29.42567 69.31892      -120.2 553.5598       32.13169 577.6903       73.25798 62.80024 1.833271 63.54605 4.148939 -0.7458115     4.535920 0.19 
1 1 1 2   19 21 o 55.62841 1.392691  433.8251       21.62822 20.94460      147.5  445.7436       28.66048 418.0601       32.96260 56.31699 1.823922 54.46940 2.170343 1.847591       2.834975 0.06 
1 1 1 2   19 22 o 42.60839 1.504276  255.0137       17.87934 31.53876      51.3   239.9669       22.51048 280.7289       29.42772 41.25100 1.958763 44.52989 2.373922 -3.278885      3.077704 0.07 
1 1 1 2   19 23 o 63.47921 1.881123  568.2040       33.32576 38.44226      -120.9 560.3118       51.05777 574.0618       43.98800 62.62477 2.926223 63.58820 2.480738 -0.9634323     3.836253 0.14 
1 1 1 2   19 24 o 13.33818 2.721577  26.30740       9.798284 15.73121      -29.5  26.45524       13.85280 26.15939       13.86094 13.26888 3.631626 13.19881 3.640762 0.7006454E-01  5.142359 0.01 
1 1 1 2   19 25 o 31.76093 1.647318  142.8884       14.56783 23.70501      -140.9 144.7273       19.53606 140.5851       21.86397 31.79058 2.213341 31.21412 2.528708 0.5764637      3.360543 0.05 
1 1 1 2   19 26 o 38.05268 1.514977  204.9801       16.07434 9.199033      97.1   188.6902       21.35124 226.2927       24.42209 36.27937 2.115636 39.69493 2.210834 -3.415565      3.060017 0.02 
1 1 1 2   19 27 o 11.54087 4.150592  18.84708       17.06235 21.44048      2.9    23.45136       19.98390 6.462492       32.77480 12.61083 4.496984 12.05609 5.236157 0.5547457      6.902189 0.02 
1 1 1 2   19 28 o 22.34343 4.194277  80.70477       25.22156 9.095408      -89.9  80.70477       25.22156 0.000000       0.000000 22.34343 4.194277 ?        ?        ?              ?        0.01 
1 1 1 2   19 29 o 8.238281 3.740258  -5.939229      18.70576 11.11827      -137.0 0.000000       0.000000 -5.939229      18.70576 ?        ?        8.238281 3.740258 ?              ?        0.01 
1 1 1 2   19 30 o 13.00464 4.551756  28.26386       20.39778 5.980677      -143.5 0.000000       0.000000 28.26386       20.39778 ?        ?        13.00464 4.551756 ?              ?        0.01 
1 1 1 2   20 1  o 196.4246 2.005103  5394.237       110.0382 106.3088      173.5  5639.269       179.9117 5247.793       139.0865 200.7076 3.208373 193.6888 2.570216 7.018814       4.110921 0.60 
1 1 1 2   20 2  o 156.0312 1.889104  3403.568       82.35274 69.64551      13.1   3384.024       163.3879 3410.224       95.35045 155.4071 3.763034 156.1636 2.185406 -0.7564850     4.351600 0.37 
1 1 1 2   20 3  o 96.31412 1.663255  1296.675       44.75687 55.53513      84.0   1417.967       81.15145 1243.652       53.65503 100.6137 2.889872 94.30973 2.036306 6.303947       3.535238 0.19 
1 1 1 2   20 4  o 110.3723 1.526675  1702.721       47.07795 100.3356      -112.1 1752.168       96.42580 1687.246       53.94424 111.8246 3.089309 109.8597 1.757503 1.964943       3.554244 0.39 
1 1 1 2   20 5  o 93.59796 1.665127  1224.673       43.54361 95.75886      54.0   1274.738       76.68538 1200.849       52.89865 95.38173 2.880943 92.66659 2.043199 2.715141       3.531925 0.32 
1 1 1 2   20 6  o 173.2029 2.372824  4197.087       114.8237 116.3532      -21.0  4304.509       203.3367 4146.795       139.1299 175.1319 4.155657 172.0987 2.893558 3.033234       5.063809 0.61 
1 1 1 2   20 7  o 31.93493 1.409239  142.8226       12.54269 55.24115      175.6  0.000000       0.000000 142.8226       12.54269 ?        ?        31.93493 1.409239 ?              ?        0.07 
1 1 1 2   20 8  o 129.6883 1.678701  2351.481       60.82538 78.82590      48.9   2434.893       126.4112 2326.351       69.38570 131.7502 3.437119 128.9766 1.925521 2.773636       3.939723 0.37 
1 1 1 2   20 9  o 22.21057 1.445478  69.24957       8.921057 14.59367      -155.8 108.4530       24.15182 63.05568       9.599959 27.63793 3.185996 21.17392 1.635438 6.464018       3.581233 0.01 
1 1 1 2   20 10 o 20.42160 2.765284  59.46333       15.37254 66.65836      68.4   65.33413       16.98022 32.78989       36.19378 21.40088 2.915632 16.69712 6.039868 4.703766       6.706781 0.05 
1 1 1 2   20 11 o 29.40175 1.276365  121.0580       10.45980 80.70433      -83.9  115.8916       18.69112 123.4137       12.62111 28.67896 2.353395 29.67146 1.527609 -0.9924965     2.805719 0.09 
1 1 1 2   20 12 o 99.52967 1.426336  1384.912       39.66297 43.47549      178.4  1407.028       57.93125 1365.399       54.41734 100.2785 2.067733 98.79118 1.971552 1.487274       2.857015 0.15 
1 1 1 2   20 13 o 65.82518 1.346983  605.7508       24.77222 80.10923      59.4   610.7741       32.90146 599.1758       37.64146 66.05467 1.784427 65.40133 2.062587 0.6533432      2.727352 0.18 
1 1 1 2   20 14 o 104.3350 1.829642  1523.052       53.33436 20.55282      -75.4  1569.599       92.59136 1499.938       65.24588 105.7125 3.138445 103.4986 2.256357 2.213913       3.865357 0.08 
1 1 1 2   20 15 o 59.04219 2.124743  488.7617       34.99218 58.14141      14.2   0.000000       0.000000 488.7617       34.99218 ?        ?        59.04219 2.124743 ?              ?        0.12 
1 1 1 2   20 16 o 73.45412 1.399413  754.6020       28.71924 19.79022      147.4  778.7759       38.52201 724.3531       43.09129 74.58916 1.848512 71.87843 2.148165 2.710732       2.834010 0.05 
1 1 1 2   20 17 o 48.49652 1.373578  329.2520       18.59247 23.93897      75.8   334.1498       24.03931 321.9608       29.33054 48.82252 1.765251 47.87593 2.198634 0.9465866      2.819592 0.04 
1 1 1 2   20 18 f 83.90043 1.651200  985.6875       38.70569 26.86567      -89.8  949.3218       58.35572 1014.252       51.71938 82.16570 2.545107 85.00519 2.179493 -2.839485      3.350785 0.09 
1 1 1 2   20 19 o 93.98438 1.804349  1238.495       47.37913 31.09311      -166.5 1223.119       53.59880 1293.453       101.3317 93.34805 2.055128 95.36916 3.810675 -2.021103      4.329526 0.13 
1 1 1 2   20 20 o 55.19677 1.349906  426.7610       20.81747 4.846817      -40.5  411.9172       27.14043 447.9751       32.44550 54.14252 1.796674 56.41346 2.062017 -2.270939      2.734950 0.01 
1 1 1 2   20 21 o 31.33752 1.455070  138.0183       12.70492 20.14829      59.3   142.8879       16.36898 130.6398       20.14934 31.82866 1.848697 30.32774 2.397479 1.500919       3.027472 0.04 
1 1 1 2   20 22 o 35.61911 1.820924  179.0536       18.06101 14.49827      167.9  152.2238       30.69920 193.2556       22.33541 32.40020 3.444022 36.93012 2.174345 -4.529919      4.072968 0.03 
1 1 1 2   20 23 o 7.171581 3.034851  0.8674471      10.49214 12.33189      1.6    -17.38991      19.99877 7.801206       12.32448 7.890332 3.682906 8.941175 3.462477 -1.050843      5.054953 0.00 
1 1 1 2   20 24 o 35.99018 1.547485  182.9724       15.52406 3.522507      32.2   183.0875       19.61497 182.7793       25.39735 35.88077 1.964150 35.62867 2.568638 0.2520943      3.233541 0.01 
1 1 1 2   20 25 o 25.18203 1.756359  90.34100       12.27959 10.75646      11.2   74.54207       16.12589 112.1457       18.94459 22.59390 2.602055 27.82368 2.462420 -5.229780      3.582485 0.02 
1 1 1 2   20 26 o 18.25168 2.811408  49.72523       13.87672 3.825128      -119.5 51.04421       14.97228 41.68919       36.95652 18.41260 3.014697 16.15735 6.057646 2.255247       6.766348 0.01 
1 1 1 2   20 27 o 11.28116 3.436885  19.67185       11.80841 28.43229      -66.5  25.93400       18.73381 15.54365       15.21055 12.85716 4.368000 10.63334 3.904883 2.223813       5.858970 0.02 
1 1 1 2   20 28 o 22.58375 3.784710  81.43046       23.03614 19.47054      -165.2 0.000000       0.000000 81.43046       23.03614 ?        ?        22.58375 3.784710 ?              ?        0.03 
1 1 1 2   20 30 o 15.76701 4.644049  44.30550       21.83615 9.699997      116.9  0.000000       0.000000 44.30550       21.83615 ?        ?        15.76701 4.644049 ?              ?        0.01 
1 1 1 2   21 0  o 139.2887 1.558407  2712.066       60.64677 56.19833      -41.8  2807.065       97.13846 2651.382       77.63700 141.6379 2.454714 137.6908 2.018149 3.947128       3.177821 0.30 
1 1 1 2   21 1  o 73.25188 1.149645  749.8532       23.52846 85.88696      100.7  841.2183       37.52528 690.6663       30.20275 77.56841 1.731523 70.29144 1.537918 7.276970       2.315894 0.25 
1 1 1 2   21 2  o 103.4700 1.675854  1496.753       48.44643 12.98123      -125.8 1607.029       88.79232 1450.008       57.80949 107.0834 2.970724 101.8228 2.032092 5.260612       3.599250 0.05 
1 1 1 2   21 3  o 42.52855 1.250023  252.9933       14.83672 54.83334      -140.3 296.0066       30.13233 239.2275       17.04631 45.93581 2.355719 41.34317 1.478139 4.592640       2.781062 0.09 
1 1 1 2   21 4  o 169.2884 2.009860  4008.150       95.06133 47.33836      152.8  4056.245       192.1548 3992.564       109.3845 169.9978 4.045732 168.9264 2.317647 1.071411       4.662557 0.31 
1 1 1 2   21 5  o 159.2126 2.235715  3546.354       99.44998 55.58752      -175.8 3676.211       176.7910 3486.239       120.2862 161.8540 3.909542 157.8001 2.728336 4.053925       4.767425 0.33 
1 1 1 2   21 6  o 117.1995 1.580370  1920.298       51.74819 54.45283      11.2   1988.019       107.0320 1899.639       59.11690 119.0596 3.220604 116.5529 1.815423 2.506721       3.697032 0.24 
1 1 1 2   21 7  o 188.4775 2.182755  4970.239       114.9411 76.66059      159.9  5173.432       239.5369 4909.458       131.0091 191.8148 4.469712 187.2754 2.503858 4.539352       5.123244 0.50 
1 1 1 2   21 8  o 178.7476 2.422578  4472.278       120.9842 45.97049      124.1  0.000000       0.000000 4472.278       120.9842 ?        ?        178.7476 2.422578 ?              ?        0.32 
1 1 1 2   21 9  o 58.64190 2.073404  481.7369       33.91711 15.52154      92.7   485.4508       43.97629 476.2842       53.28511 58.81270 2.683381 58.18502 3.291231 0.6276779      4.246497 0.04 
1 1 1 2   21 10 o 24.57627 1.455337  84.73814       9.948133 27.75168      141.4  113.6474       24.13938 78.82381       10.91842 28.30309 3.103519 23.68369 1.660582 4.619404       3.519853 0.03 
1 1 1 2   21 11 o 55.97243 1.297933  437.9544       20.29725 65.43661      -98.3  511.4230       44.85975 419.0422       22.76026 60.35992 2.666679 54.72434 1.490014 5.635574       3.054721 0.13 
1 1 1 2   21 12 o 106.8832 1.375456  1597.221       41.07399 66.85314      104.4  1549.153       64.04607 1630.802       53.53237 105.1960 2.179127 107.9709 1.774594 -2.774910      2.810299 0.25 
1 1 1 2   21 13 o 97.09716 1.645016  1318.778       44.62596 104.5693      -165.3 1276.839       81.09384 1336.995       53.44639 95.33858 3.048365 97.73849 1.957230 -2.399918      3.622607 0.35 
1 1 1 2   21 14 o 26.45876 1.233805  98.09061       9.095554 18.91827      -109.5 105.9019       14.73841 93.28572       11.55932 27.43725 1.935058 25.77260 1.613419 1.664648       2.519439 0.02 
1 1 1 2   21 15 o 65.40562 1.163287  598.1017       21.25754 41.83280      28.0   598.4075       32.68746 597.8777       27.98317 65.36038 1.791701 65.37326 1.532096 -0.1287842E-01 2.357437 0.10 
1 1 1 2   21 16 o 41.38988 1.384670  239.9178       15.98966 15.98711      -47.7  249.1743       20.27976 224.7083       25.99549 42.15284 1.725617 39.95933 2.338685 2.193512       2.906406 0.03 
1 1 1 2   21 17 o 55.68301 1.347976  433.8380       20.97083 43.93935      -169.2 410.2216       26.99626 469.7727       33.30074 54.08370 1.789058 57.84419 2.063858 -3.760487      2.731344 0.10 
1 1 1 2   21 18 o 19.49002 2.111192  53.94874       11.31276 38.80617      86.0   54.38082       11.62602 46.25342       49.06393 19.56082 2.163436 19.21955 7.020427 0.3412666      7.346213 0.03 
1 1 1 2   21 19 o 27.52150 1.469021  106.4484       11.25472 73.16033      -62.0  108.9786       14.41588 102.4989       18.01086 27.79696 1.867064 26.86383 2.425804 0.9331303      3.061120 0.11 
1 1 1 2   21 20 o 17.35186 1.940653  42.86854       9.247221 57.03752      125.0  40.69613       11.99511 46.05099       14.51827 16.76394 2.648942 17.77052 3.032944 -1.006580      4.026865 0.06 
1 1 1 2   21 21 o 22.18781 3.784837  72.79869       22.62133 29.99584      -4.8   86.31934       25.69566 26.22046       47.69276 24.15338 3.943737 16.63017 6.693220 7.523207       7.768671 0.04 
1 1 1 2   21 22 o 41.09173 1.369721  237.4272       15.70327 13.61600      137.6  245.1464       20.56422 226.6299       24.32107 41.66471 1.770616 39.94312 2.187718 1.721592       2.814461 0.04 
1 1 1 2   21 23 o 19.76271 1.776244  55.63357       9.703018 27.20597      -176.8 53.95090       12.38155 58.31167       15.62029 19.32227 2.341239 19.93483 2.888638 -0.6125584     3.718283 0.04 
1 1 1 2   21 24 o 16.38828 2.120109  38.92005       9.480138 15.41760      -92.7  44.75517       11.77492 28.16837       15.98346 17.48455 2.479913 13.52723 3.970261 3.957320       4.681126 0.02 
1 1 1 2   21 25 o 29.56496 2.111929  125.8507       17.32997 23.99752      111.6  125.8507       17.32997 0.000000       0.000000 29.56496 2.111929 ?        ?        ?              ?        0.05 
1 1 1 2   21 26 o 21.34804 2.195531  66.47533       12.90861 21.23931      4.4    65.23604       19.41102 67.45795       17.28453 20.50548 3.514598 21.12906 3.013244 -0.6235752     4.629475 0.04 
1 1 1 2   21 28 o 11.82902 4.317499  21.63713       18.55135 5.051785      93.8   0.000000       0.000000 21.63713       18.55135 ?        ?        11.82902 4.317499 ?              ?        0.00 
1 1 1 2   21 29 o 31.34590 3.133070  152.7967       27.07132 17.26527      98.5   0.000000       0.000000 152.7967       27.07132 ?        ?        31.34590 3.133070 ?              ?        0.04 
1 1 1 2   22 0  o 86.38459 1.220024  1042.940       29.44528 33.28098      -51.7  1036.705       44.45842 1047.813       39.30075 86.09957 1.848171 86.57027 1.624880 -0.4706955     2.460888 0.12 
1 1 1 2   22 1  o 57.64366 1.268158  464.4166       20.42376 77.13843      96.2   483.5411       39.18049 457.2811       23.93252 58.73140 2.392759 57.17363 1.499536 1.557770       2.823810 0.19 
1 1 1 2   22 2  f 47.79119 1.260762  319.4493       16.81947 52.61679      -83.6  347.3781       33.22445 309.8255       19.50323 49.76300 2.396730 47.05405 1.485399 2.708958       2.819704 0.11 
1 1 1 2   22 3  o 49.14005 1.365881  337.7967       18.73432 34.60200      97.8   404.8606       35.23914 311.3742       22.11911 53.73418 2.352979 47.15984 1.681435 6.574337       2.892012 0.07 
1 1 1 2   22 4  o 83.06445 1.594449  964.6907       37.00298 43.50751      96.5   1010.242       64.46293 942.3060       45.18942 84.88923 2.721499 82.07630 1.970644 2.812927       3.360059 0.15 
1 1 1 2   22 5  o 104.8744 1.495117  1537.659       43.80819 70.04530      -93.8  1517.845       87.16262 1544.356       50.67358 104.0301 3.002028 105.0888 1.725894 -1.058701      3.462786 0.29 
1 1 1 2   22 6  o 37.08434 1.606227  192.6537       16.60264 49.47580      2.4    242.7254       29.06821 168.4101       20.22646 41.56087 2.515129 34.63023 2.100393 6.930641       3.276816 0.08 
1 1 1 2   22 7  o 125.2166 2.426570  2195.178       84.89175 85.23303      177.3  2121.699       113.6707 2287.844       127.6521 122.9413 3.312347 127.6154 3.583805 -4.674149      4.880092 0.40 
1 1 1 2   22 8  o 52.34112 1.254782  382.9447       18.34941 56.80824      -27.2  366.0933       37.72105 388.1684       21.00175 51.05332 2.653641 52.67276 1.428433 -1.619442      3.013674 0.12 
1 1 1 2   22 9  o 58.64687 1.283633  480.8047       21.03278 21.99415      -29.6  481.8224       43.28864 480.4902       24.06415 58.58380 2.651630 58.60299 1.470901 -0.1918411E-01 3.032275 0.05 
1 1 1 2   22 10 o 35.93172 1.525735  180.8707       15.28193 61.19009      92.6   0.000000       0.000000 180.8707       15.28193 ?        ?        35.93172 1.525735 ?              ?        0.09 
1 1 1 2   22 11 o 60.56834 1.519204  513.3654       25.68795 4.924802      141.8  0.000000       0.000000 513.3654       25.68795 ?        ?        60.56834 1.519204 ?              ?        0.01 
1 1 1 2   22 12 o 113.9627 1.604584  1816.769       51.09003 27.56615      139.6  1865.415       105.1562 1801.738       58.45255 115.1850 3.270908 113.4655 1.843864 1.719460       3.754820 0.12 
1 1 1 2   22 13 o 57.35047 1.352505  459.9713       21.67139 14.76724      -132.3 505.8848       46.52998 447.2526       24.48977 59.97476 2.784456 56.52098 1.552300 3.453781       3.187920 0.03 
1 1 1 2   22 14 o 98.12711 1.736878  1347.778       47.61777 80.34799      -18.3  0.000000       0.000000 1347.778       47.61777 ?        ?        98.12711 1.736878 ?              ?        0.29 
1 1 1 2   22 15 o 63.99994 1.235417  572.8676       22.09043 42.92020      -154.4 630.0026       34.59578 533.5365       28.70387 67.04120 1.848780 61.71162 1.666327 5.329575       2.488903 0.12 
1 1 1 2   22 16 o 49.29593 1.123075  339.8703       15.46787 8.455394      -176.2 375.4469       24.86197 317.4034       19.75720 51.74236 1.722202 47.59457 1.487616 4.147785       2.275737 0.02 
1 1 1 2   22 17 o 47.52797 1.319790  316.4496       17.50831 40.56543      -9.5   322.2659       22.96506 308.3766       27.05580 47.91650 1.718206 46.82009 2.073461 1.096409       2.692856 0.09 
1 1 1 2   22 18 o 14.68658 1.842402  30.75413       7.393981 46.46198      -123.6 33.62761       9.201580 25.51727       12.42206 15.30340 2.216569 13.15425 3.366366 2.149155       4.030582 0.04 
1 1 1 2   22 19 o 17.74129 1.640546  44.56207       8.039684 54.67702      87.2   45.88464       10.19687 42.38905       13.07045 17.93522 2.073045 17.07339 2.839770 0.8618355      3.515937 0.06 
1 1 1 2   22 20 o 20.47746 2.161471  59.83959       12.17983 28.64305      53.9   41.97565       23.96200 66.06295       14.14317 16.68575 4.851141 21.47742 2.397828 -4.791674      5.411391 0.04 
1 1 1 2   22 21 o 56.86230 1.509737  454.9469       23.96361 30.14215      -103.0 459.4786       35.71483 451.2361       32.31845 56.89627 2.251190 56.45826 2.052275 0.4380150      3.046258 0.12 
1 1 1 2   22 22 o 41.29228 1.343115  240.0094       15.47443 12.09202      90.7   233.5027       20.29206 249.0517       23.92135 40.60758 1.793000 41.85397 2.051937 -1.246391      2.724939 0.03 
1 1 1 2   22 23 o 14.42020 2.061942  30.19240       8.071066 25.70314      -56.4  28.23946       10.24344 33.38998       13.10727 13.74637 2.763079 14.82980 3.253138 -1.083430      4.268198 0.03 
1 1 1 2   22 24 o 5.306768 2.359359  -2.246592      7.020498 15.30575      -158.1 0.4231221      8.963776 -6.482756      11.29133 6.514219 2.782573 6.297250 2.877097 0.2169690      4.002549 0.01 
1 1 1 2   22 25 o 18.08403 2.168942  47.78704       10.74018 17.67472      20.5   35.34892       15.53192 59.18406       14.86768 14.92101 3.734852 19.90798 2.746107 -4.986968      4.635755 0.03 
1 1 1 2   22 26 o 21.53740 3.323407  71.90096       19.35534 4.760889      174.3  0.000000       0.000000 71.90096       19.35534 ?        ?        21.53740 3.323407 ?              ?        0.01 
1 1 1 2   22 27 o 17.32320 3.965704  49.71001       18.77853 16.41690      -178.7 0.000000       0.000000 49.71001       18.77853 ?        ?        17.32320 3.965704 ?              ?        0.02 
1 1 1 2   22 28 o 17.67029 4.023594  52.65098       19.41762 10.92784      158.9  0.000000       0.000000 52.65098       19.41762 ?        ?        17.67029 4.023594 ?              ?        0.02 
1 1 1 2   23 0  o 16.51491 2.762123  39.23764       12.29498 20.87930      -83.5  0.000000       0.000000 39.23764       12.29498 ?        ?        16.51491 2.762123 ?              ?        0.02 
1 1 1 2   23 1  o 52.45033 1.103444  384.4828       16.16998 33.19023      -103.5 429.3497       24.32115 348.9390       21.64730 55.39082 1.573170 49.93178 1.553619 5.459042       2.211017 0.08 
1 1 1 2   23 2  o 139.7795 1.761865  2732.627       68.80607 50.15792      35.2   2906.594       143.1988 2680.406       78.45631 143.8984 3.561826 138.4108 2.028836 5.487564       4.099120 0.31 
1 1 1 2   23 3  o 74.33507 1.328021  772.4402       27.58096 47.65008      -127.9 828.6275       55.81802 754.2902       31.72442 76.87299 2.602655 73.44765 1.545984 3.425346       3.027190 0.16 
1 1 1 2   23 4  o 55.65541 1.277857  432.9894       19.87012 31.71702      122.9  504.5480       40.89109 410.8694       22.73471 59.97744 2.445353 54.18763 1.503136 5.789806       2.870395 0.08 
1 1 1 2   23 5  o 66.43414 1.431619  617.0567       26.57233 41.76863      15.7   708.6971       50.61704 582.1933       31.22036 71.08671 2.552720 64.49435 1.734202 6.592361       3.086071 0.12 
1 1 1 2   23 6  o 103.7435 2.216722  1506.612       64.25146 24.02277      58.9   1465.137       85.36444 1560.814       97.58799 102.1754 2.993563 105.4068 3.317862 -3.231384      4.468739 0.10 
1 1 1 2   23 7  o 98.16891 1.469776  1347.540       40.31214 17.34105      18.0   1314.651       79.84406 1358.792       46.70156 96.77892 2.956382 98.56237 1.695936 -1.783455      3.408283 0.07 
1 1 1 2   23 8  o 49.52348 1.267749  343.0923       17.52661 26.64693      -26.8  369.9128       37.16101 335.4195       19.87614 51.31296 2.600567 48.95525 1.454802 2.357704       2.979832 0.05 
1 1 1 2   23 9  o 69.55335 1.334517  676.3919       25.93302 13.87422      45.3   731.4228       54.43460 660.2349       29.49533 72.17902 2.704094 68.70779 1.536514 3.471237       3.110144 0.04 
1 1 1 2   23 10 o 75.61967 1.369806  799.6241       28.94041 15.22006      118.9  739.6346       57.20868 820.2559       33.54993 72.55499 2.827588 76.57710 1.568129 -4.022118      3.233308 0.05 
1 1 1 2   23 11 o 60.51394 1.539861  512.5975       26.01327 44.97823      78.6   0.000000       0.000000 512.5975       26.01327 ?        ?        60.51394 1.539861 ?              ?        0.11 
1 1 1 2   23 12 o 13.97471 2.420845  28.16517       9.109691 47.59752      -58.9  0.000000       0.000000 28.16517       9.109691 ?        ?        13.97471 2.420845 ?              ?        0.03 
1 1 1 2   23 13 f 40.58451 1.394237  230.6813       15.78564 68.35531      78.3   253.0379       34.70148 224.8479       17.72585 42.32785 2.952861 40.05216 1.587198 2.275696       3.352400 0.11 
1 1 1 2   23 14 o 49.02985 1.343562  336.5757       18.38737 24.76960      -148.3 318.5413       39.58742 341.5367       20.76293 47.48098 2.999522 49.37586 1.506856 -1.894886      3.356747 0.06 
1 1 1 2   23 15 o 35.73100 2.806898  180.8380       27.79613 25.54986      -120.9 173.1734       31.85526 205.2949       56.90343 34.86615 3.309780 37.37205 5.623946 -2.505901      6.525597 0.04 
1 1 1 2   23 16 o 68.98830 1.438496  666.5861       27.72649 29.80667      51.7   641.6659       55.32477 674.9443       32.04057 67.34627 2.947463 69.39078 1.652676 -2.044510      3.379183 0.11 
1 1 1 2   23 17 o 57.03282 1.363909  455.7379       21.73306 41.22406      -142.8 405.6245       43.80376 472.1020       25.03120 53.43993 2.945217 58.00299 1.545994 -4.563068      3.326319 0.14 
1 1 1 2   23 18 o 22.57085 1.201415  71.56621       7.548912 62.69443      54.2   51.13849       12.60841 82.98048       9.424850 18.87151 2.449056 24.28699 1.394827 -5.415482      2.818407 0.09 
1 1 1 2   23 19 o 18.59720 1.476523  48.86211       7.608890 18.11402      -132.7 59.19360       10.26136 36.24310       11.34059 20.42710 1.816929 15.76961 2.669095 4.657491       3.228823 0.02 
1 1 1 2   23 20 o 25.17466 1.353795  89.25604       9.486956 38.73609      -179.1 81.79169       12.52400 99.30581       14.53198 24.00290 1.882588 26.44079 1.981574 -2.437889      2.733272 0.07 
1 1 1 2   23 21 o 15.83162 1.698307  35.77511       7.394665 26.07874      -51.2  40.61673       9.886467 29.62699       11.14081 16.77812 2.159039 14.10065 2.923949 2.677470       3.634684 0.03 
1 1 1 2   23 22 o 19.40521 1.619313  53.60562       8.699345 22.65847      11.9   51.77520       11.65493 55.90824       13.07214 18.90509 2.250722 19.59581 2.440396 -0.6907272     3.319831 0.03 
1 1 1 2   23 23 o 11.32926 2.500131  19.23816       7.701253 16.76906      104.2  27.63365       11.14067 11.55465       10.65781 13.47477 3.032668 9.289617 3.286968 4.185156       4.472274 0.02 
1 1 1 2   23 24 o 30.27700 1.427749  130.1420       12.04343 16.02514      155.6  117.8484       16.11999 145.6731       18.11865 28.57281 2.032572 31.77153 2.052135 -3.198719      2.888358 0.04 
1 1 1 2   23 26 o 25.84796 2.872713  101.6353       20.39575 8.257730      -162.1 0.000000       0.000000 101.6353       20.39575 ?        ?        25.84796 2.872713 ?              ?        0.02 
1 1 1 2   23 27 o 14.33565 4.012548  34.85239       16.70249 6.221323      176.2  0.000000       0.000000 34.85239       16.70249 ?        ?        14.33565 4.012548 ?              ?        0.01 
1 1 1 2   23 28 o 18.45035 3.867881  57.21521       19.29990 9.240438      13.5   0.000000       0.000000 57.21521       19.29990 ?        ?        18.45035 3.867881 ?              ?        0.02 
1 1 1 2   24 0  o 118.0806 1.421577  1949.508       46.89861 18.83157      157.8  2123.042       76.49293 1844.985       59.36553 123.1449 2.223280 114.8361 1.850312 8.308739       2.892513 0.10 
1 1 1 2   24 1  o 21.18970 1.520838  63.10997       8.943766 80.47656      -11.5  65.23604       12.29448 60.72017       13.03475 21.49030 2.073366 20.69891 2.292326 0.7913895      3.090891 0.08 
1 1 1 2   24 2  o 73.00005 1.343780  745.0373       27.40703 29.13421      95.7   799.0269       55.05907 727.2532       31.60018 75.46902 2.615207 72.11298 1.568431 3.356041       3.049472 0.09 
1 1 1 2   24 3  o 88.22866 1.407121  1088.406       34.68583 22.91558      -26.7  1230.624       72.52355 1046.226       39.49592 93.65384 2.774737 86.48862 1.634491 7.165222       3.220361 0.09 
1 1 1 2   24 4  o 143.5765 1.804101  2884.075       72.36942 86.08720      8.2    3034.545       149.5077 2838.031       82.70417 146.9321 3.641968 142.3904 2.078911 4.541672       4.193543 0.47 
1 1 1 2   24 5  f 86.94719 2.090979  1058.292       50.79443 52.13344      -155.5 1050.728       67.30827 1068.297       77.41599 86.52089 2.788072 87.17939 3.183728 -0.6585007     4.231958 0.19 
1 1 1 2   24 6  o 102.6531 1.680439  1474.143       48.19540 60.69606      -141.8 1416.821       83.77559 1502.499       58.92229 100.4401 2.988705 103.6014 2.035650 -3.161346      3.616107 0.26 
1 1 1 2   24 7  o 80.34560 1.370213  902.6773       30.75821 53.43723      59.8   1023.801       65.48096 868.3859       34.84121 85.39593 2.748102 78.79176 1.582711 6.604164       3.171283 0.18 
1 1 1 2   24 8  o 147.2058 2.147349  3034.954       88.31580 66.99892      -119.0 2979.163       149.4059 3064.918       109.4930 145.4384 3.679820 147.8309 2.651004 -2.392456      4.535295 0.39 
1 1 1 2   24 9  o 66.04699 1.324746  610.0256       24.44536 21.10351      108.1  627.7250       49.88745 604.4330       28.04279 66.83616 2.677001 65.73208 1.526979 1.104080       3.081882 0.06 
1 1 1 2   24 10 o 94.25103 1.467702  1242.721       38.64870 74.17799      -26.7  1225.467       77.28505 1248.475       44.63005 93.34258 2.967269 94.44685 1.691333 -1.104271      3.415449 0.28 
1 1 1 2   24 11 o 34.89915 1.465119  170.6991       14.25383 16.73827      125.9  199.1838       31.20531 163.1890       16.02306 37.52332 3.001581 34.10286 1.686918 3.420467       3.443135 0.02 
1 1 1 2   24 12 o 26.87892 1.629868  101.5111       12.18230 26.05806      41.7   107.0207       27.37936 100.1511       13.60302 27.29183 3.684755 26.67673 1.836326 0.6151047      4.116979 0.03 
1 1 1 2   24 13 o 43.32748 1.577634  263.1949       19.06580 24.91685      163.6  0.000000       0.000000 263.1949       19.06580 ?        ?        43.32748 1.577634 ?              ?        0.05 
1 1 1 2   24 14 f 66.21412 2.302416  616.7980       42.52887 52.03860      -117.7 622.1868       52.34832 606.3361       72.93941 66.38480 2.828916 65.18137 4.024867 1.203430       4.919585 0.17 
1 1 1 2   24 15 o 78.73429 2.347311  873.2792       51.57749 21.68436      56.0   899.2872       64.63193 827.6727       85.58696 79.72250 2.906585 76.02517 4.043939 3.697334       4.980128 0.10 
1 1 1 2   24 16 f 52.66025 2.397580  391.9793       35.18244 38.94662      -133.3 415.9370       42.01188 335.7288       64.37435 54.13903 2.786858 47.83994 4.884754 6.299095       5.623824 0.13 
1 1 1 2   24 17 o 37.77562 2.669873  203.2138       27.99664 5.233409      -137.0 216.9442       32.36726 162.4217       55.78939 38.94229 2.997969 32.31196 6.406240 6.630329       7.073029 0.01 
1 1 1 2   24 18 o 38.93199 3.027270  217.7081       32.66963 26.84561      102.9  217.7081       32.66963 0.000000       0.000000 38.93199 3.027270 ?        ?        ?              ?        0.07 
1 1 1 2   24 19 o 18.98485 3.762915  54.11575       19.25357 7.655775      -178.1 46.84543       20.73199 99.70647       51.91616 17.50893 4.275680 24.49184 7.146300 -6.982910      8.327727 0.01 
1 1 1 2   24 20 o 21.62403 3.503644  69.80853       20.44370 32.56353      -46.3  84.40962       22.80687 10.10242       46.11925 23.80800 3.535955 14.60757 6.277050 9.200430       7.204467 0.05 
1 1 1 2   24 21 o 61.50361 2.959690  551.5272       50.70854 7.306763      23.8   551.5272       50.70854 0.000000       0.000000 61.50361 2.959690 ?        ?        ?              ?        0.04 
1 1 1 2   24 22 o 27.04461 1.170714  103.1670       8.824957 7.870984      -179.0 95.10438       10.93734 118.2085       14.93894 25.87824 1.519431 28.74473 1.870317 -2.866491      2.409722 0.02 
1 1 1 2   24 23 o 22.80425 1.401270  73.90173       8.884768 24.09297      158.8  61.30977       11.91089 89.69696       13.34015 20.53838 2.105486 24.95065 1.928635 -4.412273      2.855294 0.05 
1 1 1 2   24 24 o 13.21144 2.876458  26.92943       10.31568 8.099128      134.9  0.000000       0.000000 26.92943       10.31568 ?        ?        13.21144 2.876458 ?              ?        0.01 
1 1 1 2   24 25 o 25.73776 2.224021  97.53918       15.83590 18.49356      -88.9  0.000000       0.000000 97.53918       15.83590 ?        ?        25.73776 2.224021 ?              ?        0.05 
1 1 1 2   24 26 o 29.31903 2.515044  129.0780       20.40300 18.39565      77.6   0.000000       0.000000 129.0780       20.40300 ?        ?        29.31903 2.515044 ?              ?        0.05 
1 1 1 2   24 27 o 9.173872 3.593643  10.68297       13.39754 10.83081      -35.6  0.000000       0.000000 10.68297       13.39754 ?        ?        9.173872 3.593643 ?              ?        0.01 
1 1 1 2   25 0  o 92.18937 1.271814  1188.267       32.75784 44.37413      -69.0  1234.245       50.16219 1154.080       43.25469 93.90544 1.911943 90.82262 1.704623 3.082817       2.561497 0.19 
1 1 1 2   25 1  o 61.77963 1.320439  533.6713       22.79158 26.84210      -61.1  620.0861       44.56224 503.0585       26.52312 66.47976 2.403156 59.94846 1.584955 6.531300       2.878756 0.08 
1 1 1 2   25 2  o 88.88338 1.420748  1104.822       35.28163 33.01645      -154.6 1217.637       71.80531 1068.917       40.50883 93.13059 2.762700 87.40999 1.658738 5.720604       3.222409 0.13 
1 1 1 2   25 3  o 30.50281 4.676873  134.4443       38.58786 46.13173      70.5   0.000000       0.000000 134.4443       38.58786 ?        ?        30.50281 4.676873 ?              ?        0.06 
1 1 1 2   25 4  o 39.20701 1.369498  215.2252       14.97851 43.90989      75.4   214.6525       28.10792 215.4523       17.70127 39.04076 2.591583 39.21006 1.619317 -0.1693039     3.055894 0.08 
1 1 1 2   25 5  o 49.65517 1.318531  345.0296       18.27600 49.24878      -159.6 391.8745       36.21757 329.0259       21.16887 52.81408 2.461245 48.47173 1.565194 4.342350       2.916772 0.11 
1 1 1 2   25 6  o 44.43178 1.575009  276.5475       19.52091 37.32723      -66.9  260.4858       32.11697 285.9574       24.58290 43.00431 2.686498 45.14929 1.953441 -2.144981      3.321626 0.08 
1 1 1 2   25 7  o 49.34039 1.312462  340.7061       18.07650 30.33495      86.0   395.6940       37.55929 324.1297       20.62192 53.05000 2.541477 48.10771 1.536246 4.942291       2.969707 0.07 
1 1 1 2   25 8  o 68.73798 1.447157  661.0180       27.79222 27.33298      167.7  694.5652       52.72242 648.1088       32.70531 70.28333 2.689890 68.02101 1.722320 2.262314       3.194041 0.08 
1 1 1 2   25 9  o 44.52969 1.514442  277.7885       18.81398 68.34283      -25.3  0.000000       0.000000 277.7885       18.81398 ?        ?        44.52969 1.514442 ?              ?        0.13 
1 1 1 2   25 10 o 13.47433 2.574972  26.34305       9.340438 41.20960      174.5  22.30553       20.11883 27.45241       10.54586 13.12651 4.524711 13.72350 2.843995 -0.5969925     5.344279 0.03 
1 1 1 2   25 11 o 42.06365 1.470358  247.9610       17.25331 12.21604      122.6  244.4442       33.30737 249.2507       20.17037 41.57472 2.885381 42.14871 1.716438 -0.5739937     3.357318 0.03 
1 1 1 2   25 12 o 44.86049 1.399698  281.9854       17.52174 16.37874      40.9   343.5586       36.95493 264.1291       19.90088 49.33167 2.691436 43.38996 1.644596 5.941711       3.154128 0.04 
1 1 1 2   25 13 o 83.49763 1.431396  976.4609       33.39218 37.18767      -138.4 933.6621       65.31722 991.6047       38.85326 81.27753 2.880937 84.10622 1.653440 -2.828690      3.321696 0.16 
1 1 1 2   25 14 o 41.40397 2.463866  242.5578       28.37274 6.140216      175.9  252.0830       32.77604 214.0796       56.67286 42.13502 2.800100 37.92897 5.509008 4.206055       6.179784 0.02 
1 1 1 2   25 15 o 30.44247 6.420403  143.7255       52.88604 13.86309      -83.7  0.000000       0.000000 143.7255       52.88604 ?        ?        30.44247 6.420403 ?              ?        0.03 
1 1 1 2   25 16 o 52.99389 2.369375  397.9358       34.99216 30.52442      -169.7 417.4648       41.47141 349.6697       65.19732 54.14964 2.750217 48.57084 4.870077 5.578796       5.592973 0.11 
1 1 1 2   25 17 o 33.12014 2.787338  157.3918       25.55332 30.18515      63.4   177.7949       29.02340 87.04504       53.89176 35.14959 2.983571 23.18374 7.386647 11.96585       7.966445 0.08 
1 1 1 2   25 18 o 13.55623 4.252902  27.16257       17.92735 17.22923      -23.7  15.97481       19.04565 114.1249       53.09941 11.61736 4.350086 26.08633 7.098041 -14.46897      8.324988 0.02 
1 1 1 2   25 19 o 11.93007 4.220442  19.33764       17.57015 11.38968      -86.4  8.954677       18.98283 81.41136       46.41456 10.44703 4.216319 21.89446 6.839366 -11.44743      8.034567 0.01 
1 1 1 2   25 20 o 56.88967 2.903709  471.8918       46.00006 30.94633      43.2   471.8918       46.00006 0.000000       0.000000 56.88967 2.903709 ?        ?        ?              ?        0.16 
1 1 1 2   25 21 o 30.39001 2.875294  136.3436       24.12284 33.86042      150.4  146.5137       28.81898 112.5398       44.08971 31.21657 3.357021 25.16023 6.289625 6.056341       7.129444 0.10 
1 1 1 2   25 22 o 16.75574 4.371766  46.05725       20.67808 22.24155      -108.8 35.67357       25.01136 68.48256       36.75623 14.76174 5.046428 19.34069 6.092714 -4.578946      7.911233 0.03 
1 1 1 2   25 23 o 11.16366 5.087088  -4.445828      35.00270 18.42701      31.6   0.000000       0.000000 -4.445828      35.00270 ?        ?        11.16366 5.087088 ?              ?        0.02 
1 1 1 2   25 24 o 12.55120 5.070826  22.28643       27.48870 5.762232      60.5   0.000000       0.000000 22.28643       27.48870 ?        ?        12.55120 5.070826 ?              ?        0.01 
1 1 1 2   25 25 o 13.68325 2.688524  29.02774       9.911373 6.233159      -125.4 0.000000       0.000000 29.02774       9.911373 ?        ?        13.68325 2.688524 ?              ?        0.01 
1 1 1 2   26 0  o 31.04911 1.226164  135.0134       10.61582 37.73397      -28.2  146.5567       13.61328 117.1012       16.95788 32.33104 1.511248 28.83368 2.119861 3.497356       2.603398 0.06 
1 1 1 2   26 1  o 86.40481 1.428156  1044.322       34.47660 17.38669      -81.2  1154.235       68.37630 1006.852       39.92306 90.64286 2.703004 84.81849 1.684700 5.824371       3.185034 0.07 
1 1 1 2   26 2  o 65.69372 1.981583  604.9967       36.32872 19.11868      -162.9 620.0861       46.34098 580.9368       58.51619 66.44019 2.500918 64.17712 3.274332 2.263069       4.120175 0.06 
1 1 1 2   26 3  o 55.05311 1.350603  423.9203       20.77402 18.63456      -97.4  562.4125       42.16573 379.5292       23.87233 63.28326 2.389134 52.04963 1.643657 11.23363       2.899926 0.05 
1 1 1 2   26 4  o 57.11645 1.354696  456.3146       21.61791 47.20776      -32.1  539.3049       42.72332 427.7537       25.06324 61.95160 2.473292 55.26070 1.625107 6.690903       2.959417 0.13 
1 1 1 2   26 5  o 24.38443 2.074407  83.92294       13.99841 96.78475      146.4  0.000000       0.000000 83.92294       13.99841 ?        ?        24.38443 2.074407 ?              ?        0.11 
1 1 1 2   26 6  o 46.27423 1.373473  299.8239       17.73737 24.10883      -67.5  324.0795       34.46329 291.0836       20.68774 47.97507 2.580665 45.57263 1.627406 2.402443       3.050947 0.05 
1 1 1 2   26 7  o 40.43655 1.373350  229.0243       15.49300 24.69420      -41.7  274.8087       31.75048 214.7158       17.74959 44.16103 2.584657 39.13001 1.627107 5.031017       3.054166 0.05 
1 1 1 2   26 8  o 56.26055 1.324721  442.8470       20.82281 31.88275      100.5  528.6105       44.51394 418.8235       23.55938 61.27869 2.605964 54.67665 1.543782 6.602032       3.028913 0.09 
1 1 1 2   26 9  o 39.57274 1.405540  219.4536       15.51530 20.97346      -142.3 239.4789       31.56533 213.0741       17.81605 41.16287 2.760655 38.97018 1.639986 2.192692       3.211039 0.04 
1 1 1 2   26 10 o 48.24996 1.439724  326.2343       19.38657 22.23409      -79.4  396.0759       38.03794 301.7262       22.53274 52.99650 2.576692 46.36626 1.742507 6.630238       3.110574 0.06 
1 1 1 2   26 11 o 52.72002 2.305842  391.5822       33.88164 8.221714      -145.7 398.9405       40.14068 373.3503       63.18497 53.12817 2.713249 50.87662 4.491202 2.251545       5.247153 0.02 
1 1 1 2   26 12 o 59.56971 1.378601  497.1073       22.94431 12.94378      -57.7  513.1418       45.82387 491.7423       26.50630 60.21696 2.730825 59.19659 1.604139 1.020367       3.167123 0.05 
1 1 1 2   26 13 o 29.98519 1.470565  126.3850       12.28217 26.52863      67.2   113.3419       25.38791 130.3704       14.03373 28.03044 3.305281 30.43034 1.656903 -2.399895      3.697325 0.05 
1 1 1 2   26 14 o 17.47414 3.921671  45.65700       18.67470 23.21080      177.3  41.95655       19.92412 72.41659       53.57859 16.70330 4.257418 21.84537 7.387257 -5.142073      8.526263 0.03 
1 1 1 2   26 15 o 17.77193 3.886341  47.38633       18.75801 13.84299      14.5   48.75515       20.04919 37.77426       53.12909 17.98575 4.083473 18.13818 7.140901 -0.1524258     8.226008 0.02 
1 1 1 2   26 16 o 23.23680 7.121699  88.49642       50.60414 31.78035      117.8  0.000000       0.000000 88.49642       50.60414 ?        ?        23.23680 7.121699 ?              ?        0.06 
1 1 1 2   26 17 o 11.83528 4.257634  18.28506       17.95517 10.02151      -24.7  19.13539       19.34563 12.99946       48.23187 12.15939 4.413292 15.17416 6.467329 -3.014767      7.829655 0.01 
1 1 1 2   26 18 o 19.76101 3.784990  59.43899       20.13642 28.80579      -22.2  59.29681       22.25856 60.07979       47.25365 19.57158 4.196590 19.24448 6.909013 0.3270931      8.083677 0.05 
1 1 1 2   26 19 o 22.15964 3.539526  74.48637       21.17692 2.071434      88.5   82.90095       23.94282 44.24821       45.38754 23.26049 3.816462 17.09507 6.637866 6.165417       7.656804 0.00 
1 1 1 2   26 20 o 27.23347 3.206829  111.4006       23.93278 20.20949      177.7  139.3332       27.88091 33.19093       46.65327 30.40569 3.336777 15.77649 6.516673 14.62920       7.321277 0.05 
1 1 1 2   26 21 o 35.88211 3.404865  196.3192       33.72567 10.29152      -11.2  196.3192       33.72567 0.000000       0.000000 35.88211 3.404865 ?        ?        ?              ?        0.04 
1 1 1 2   26 22 o 14.92686 4.417133  37.59697       19.71639 9.819200      -166.0 51.18050       24.50871 12.68245       33.19254 17.10357 4.885981 12.25929 5.296993 4.844276       7.206313 0.01 
1 1 1 2   26 23 o 7.445685 3.631437  -34.83329      24.58267 28.00492      21.8   0.000000       0.000000 -34.83329      24.58267 ?        ?        7.445685 3.631437 ?              ?        0.02 
1 1 1 2   27 0  o 52.07629 1.575249  379.9591       22.89289 39.25517      119.7  379.9591       22.89289 0.000000       0.000000 52.07629 1.575249 ?        ?        ?              ?        0.10 
1 1 1 2   27 1  o 70.17326 1.375605  688.9678       26.96971 20.48124      97.6   731.2318       50.17957 671.7997       31.98166 72.12323 2.493991 69.26961 1.652523 2.853622       2.991793 0.07 
1 1 1 2   27 2  o 52.02662 1.361325  378.9597       19.77083 2.720039      -93.4  472.2737       37.52475 343.1021       23.26136 57.96928 2.321605 49.47227 1.685377 8.497009       2.868858 0.01 
1 1 1 2   27 3  o 65.84042 1.367690  606.5264       25.15887 22.38968      52.7   701.8221       49.44852 573.2410       29.22422 70.64899 2.509150 63.96581 1.636595 6.683182       2.995710 0.08 
1 1 1 2   27 4  o 38.39387 1.465868  206.6073       15.69528 32.78105      -60.7  260.6768       29.66835 185.5942       18.49535 43.01238 2.479325 36.35119 1.826953 6.661186       3.079742 0.07 
1 1 1 2   27 5  o 49.87768 1.359655  348.3837       18.92956 49.87934      139.0  409.6349       37.07523 326.7865       22.01533 53.94387 2.466503 48.27895 1.634494 5.664921       2.958920 0.13 
1 1 1 2   27 6  o 49.53708 1.615034  344.0492       22.32246 11.57320      -13.9  0.000000       0.000000 344.0492       22.32246 ?        ?        49.53708 1.615034 ?              ?        0.03 
1 1 1 2   27 7  o 77.51041 1.638205  841.6637       35.47636 28.90123      -54.7  903.8705       61.35959 810.4273       43.48044 80.07169 2.746858 75.97003 2.050397 4.101662       3.427734 0.13 
1 1 1 2   27 8  o 58.41229 1.356108  477.6675       22.13143 11.43860      132.2  518.4890       44.14673 463.9646       25.57764 60.62551 2.612479 57.52299 1.593040 3.102512       3.059873 0.04 
1 1 1 2   27 9  o 14.32749 3.260791  30.21457       12.75841 22.08870      -96.1  19.42185       18.93453 39.18982       17.26681 12.39691 4.381644 16.27115 3.857338 -3.874242      5.837625 0.02 
1 1 1 2   27 10 o 23.49973 3.175455  79.67501       20.31570 41.06282      66.4   89.52767       22.10394 26.06768       51.55906 24.91538 3.252955 17.33777 6.965769 7.577612       7.687890 0.06 
1 1 1 2   27 11 o 14.07281 2.705849  28.94240       10.25253 8.021545      35.0   52.59369       18.93506 19.13235       12.19481 18.86061 3.725565 11.52843 3.488649 7.332180       5.103970 0.01 
1 1 1 2   27 12 o 36.40659 1.454541  186.2597       14.76528 24.82827      -86.5  204.7220       28.84071 179.7019       17.18873 37.89372 2.742691 35.71519 1.727707 2.178528       3.241500 0.07 
1 1 1 2   27 13 o 39.97181 2.438396  227.1460       27.10177 33.89464      55.2   258.7671       31.56815 138.5120       52.85201 42.60258 2.665533 29.53008 6.574942 13.07250       7.094711 0.11 
1 1 1 2   27 14 o 44.29286 2.348712  278.9138       28.96137 9.522605      156.7  277.8643       33.43765 282.0656       57.94381 44.07589 2.728718 43.34158 4.869226 0.7343178      5.581690 0.04 
1 1 1 2   27 15 o 35.28931 2.505874  178.2785       24.54589 24.73191      168.5  160.0918       26.85480 270.6073       60.50809 33.28776 2.916979 41.95127 5.279098 -8.663506      6.031388 0.07 
1 1 1 2   27 16 o 46.69521 2.372400  311.8951       30.84932 24.68943      38.5   320.6420       35.50197 284.9302       62.33370 47.18314 2.704443 42.67080 5.345525 4.512348       5.990713 0.11 
1 1 1 2   27 17 o 18.45938 3.830200  52.37415       19.10586 31.66298      -74.5  50.43571       21.48022 59.71695       41.80648 17.91680 4.337928 18.95257 6.522882 -1.035778      7.833621 0.05 
1 1 1 2   27 18 o 11.25326 5.227289  -20.16664      39.52637 3.860674      103.8  0.000000       0.000000 -20.16664      39.52637 ?        ?        11.25326 5.227289 ?              ?        0.00 
1 1 1 2   27 19 o 28.92496 2.937834  124.5363       23.41262 7.269755      114.4  131.7707       27.66849 106.2950       43.93506 29.44495 3.427271 24.04485 6.419642 5.400097       7.277224 0.02 
1 1 1 2   27 20 o 9.398422 3.972322  5.060234       17.93902 13.42949      -79.8  12.36735       20.84487 -15.80484      35.22380 10.85637 4.404963 10.56505 4.916752 0.2913218      6.601375 0.01 
1 1 1 2   27 21 o 21.53638 3.593955  73.65006       20.86341 17.32971      0.1    95.08496       25.87330 33.80204       35.27722 24.23123 3.958313 14.40726 5.770968 9.823963       6.998022 0.04 
1 1 1 2   27 22 o 8.760914 4.111907  -14.92064      25.51110 17.88580      -166.9 0.000000       0.000000 -14.92064      25.51110 ?        ?        8.760914 4.111907 ?              ?        0.01 
1 1 1 2   28 0  o 59.06815 1.187669  488.1389       19.60016 23.19435      98.4   585.9183       28.77631 403.5191       26.76994 64.67537 1.592521 53.62402 1.789311 11.05135       2.395362 0.08 
1 1 1 2   28 1  o 73.82941 1.404468  763.0689       28.97024 55.10739      -149.5 892.4122       56.31492 716.5209       33.78333 79.61147 2.535076 71.50797 1.690975 8.103500       3.047295 0.24 
1 1 1 2   28 2  o 60.77039 1.484193  517.1482       25.19957 45.01789      3.2    606.5271       44.02911 473.6075       30.73054 65.64085 2.404859 58.08103 1.896302 7.559814       3.062566 0.17 
1 1 1 2   28 3  o 23.75699 1.730663  79.52499       11.40843 26.90773      104.6  99.74467       19.37609 68.79588       14.11434 26.48647 2.654091 22.00342 2.331361 4.483055       3.532626 0.04 
1 1 1 2   28 4  o 41.30290 1.429253  239.1709       16.46817 54.38186      -144.7 260.6768       29.83707 229.7493       19.74871 42.96841 2.496146 40.44322 1.751917 2.525185       3.049583 0.13 
1 1 1 2   28 5  o 84.72194 1.441774  1005.336       34.12746 52.29929      23.7   1200.450       71.85902 948.5104       38.77999 92.20644 2.792608 82.25289 1.687508 9.953552       3.262873 0.26 
1 1 1 2   28 6  f 55.72704 1.376900  434.9496       21.43775 12.31360      -52.4  493.4716       41.90922 414.2099       24.94890 59.12030 2.543191 54.32747 1.645592 4.792835       3.029157 0.04 
1 1 1 2   28 7  o 45.27174 1.387156  287.4086       17.52471 29.53549      166.1  351.5795       36.01846 267.5060       20.05910 49.84890 2.595116 43.63969 1.648163 6.209209       3.074259 0.09 
1 1 1 2   28 8  o 36.51729 5.409079  198.9928       53.52003 36.21992      -30.1  0.000000       0.000000 198.9928       53.52003 ?        ?        36.51729 5.409079 ?              ?        0.09 
1 1 1 2   28 9  o 87.90911 1.585479  1084.790       38.94083 11.94665      90.3   1125.971       71.18201 1067.202       46.51909 89.03374 2.865304 87.09841 1.911658 1.935326       3.444474 0.08 
1 1 1 2   28 10 o 38.75364 1.427716  211.0080       15.43200 23.67890      108.9  243.8712       29.78114 198.9448       18.04340 41.40575 2.587293 37.57837 1.723166 3.827385       3.108599 0.07 
1 1 1 2   28 11 f 54.08594 1.376881  410.8005       20.78923 7.570377      179.9  442.4821       40.79213 399.6847       24.16260 55.75455 2.626076 53.29383 1.624663 2.460720       3.088010 0.03 
1 1 1 2   28 12 f 33.18314 1.509911  155.0966       13.96176 17.49601      -143.3 169.3158       26.91087 149.8596       16.33171 34.33035 2.830817 32.55980 1.802341 1.770554       3.355884 0.05 
1 1 1 2   28 13 o 33.52521 2.901036  162.2498       26.90573 27.67588      -27.4  162.2498       26.90573 0.000000       0.000000 33.52521 2.901036 ?        ?        ?              ?        0.08 
1 1 1 2   28 14 o 23.33191 3.090566  79.88146       19.65148 13.18445      126.4  94.16830       21.55292 9.460753       47.85070 25.35535 3.107344 14.80175 6.377511 10.55359       7.094239 0.03 
1 1 1 2   28 15 o 42.17757 2.388513  255.3942       28.03118 5.522164      -175.4 275.9545       32.51860 195.9373       55.29917 43.69899 2.676318 34.62809 5.928920 9.070892       6.504981 0.02 
1 1 1 2   28 16 f 17.82910 3.840135  49.29942       18.56312 15.36585      -22.6  66.42006       20.38703 -33.74475      44.90023 20.86668 3.628626 11.39173 5.380005 9.474951       6.489328 0.03 
1 1 1 2   28 17 o 18.28421 3.857826  52.52766       19.08683 5.787220      130.8  56.24125       21.56056 39.07287       41.03941 18.74994 4.218148 16.01141 6.284383 2.738537       7.568768 0.01 
1 1 1 2   28 18 f 26.22017 2.963917  103.0297       21.33241 24.99448      -167.2 111.7950       25.40952 82.09886       39.26515 27.01671 3.444527 21.03324 6.235857 5.983475       7.123951 0.07 
1 1 1 2   28 19 o 32.49390 2.709764  157.3571       24.37677 6.917648      -57.8  208.9234       30.99585 73.75339       39.46694 37.20595 3.007424 19.42010 6.333347 17.78585       7.011126 0.03 
1 1 1 2   28 20 f 8.999054 4.328143  -30.72739      31.93017 15.61266      39.1   0.000000       0.000000 -30.72739      31.93017 ?        ?        8.999054 4.328143 ?              ?        0.01 
1 1 1 2   28 21 o 8.063788 3.885156  -27.09893      25.99554 17.00537      -121.2 0.000000       0.000000 -27.09893      25.99554 ?        ?        8.063788 3.885156 ?              ?        0.01 
1 1 1 2   28 22 o 12.42066 5.021666  25.15101       26.97979 12.62387      94.3   0.000000       0.000000 25.15101       26.97979 ?        ?        12.42066 5.021666 ?              ?        0.02 
1 1 1 2   29 0  o 37.77341 1.188571  199.9406       12.52799 10.65024      -108.7 232.8901       16.81050 158.7805       18.78860 40.73700 1.479458 33.55253 2.013543 7.184471       2.498630 0.03 
1 1 1 2   29 1  o 68.94913 1.378981  666.0324       26.56427 18.98012      -54.9  746.7005       49.91588 634.1588       31.37645 72.73596 2.459824 67.23372 1.670344 5.502243       2.973345 0.09 
1 1 1 2   29 2  o 48.54202 1.376543  330.4060       18.65003 20.02955      77.1   327.7079       32.06387 331.7855       22.92744 48.16179 2.390352 48.59704 1.691209 -0.4352531     2.928134 0.07 
1 1 1 2   29 3  o 47.75613 1.455916  319.9896       19.40300 30.59040      7.2    420.9023       34.49770 273.2953       23.46657 54.61703 2.265663 44.05926 1.910889 10.55777       2.963903 0.10 
1 1 1 2   29 4  o 52.99796 1.369898  393.8978       20.26720 31.26810      -153.0 452.9856       37.78253 370.0270       24.01461 56.61742 2.393929 51.31586 1.677247 5.301563       2.923022 0.12 
1 1 1 2   29 5  o 41.12831 1.405536  237.4362       16.12705 32.17277      -6.8   262.2046       29.12600 226.4853       19.36680 43.02279 2.433016 40.11730 1.731967 2.905487       2.986516 0.10 
1 1 1 2   29 6  o 32.46625 1.523142  148.2559       13.77752 8.492875      93.6   163.3002       25.69594 142.1859       16.32200 33.82888 2.742221 31.74160 1.848490 2.087282       3.307067 0.02 
1 1 1 2   29 7  o 41.63252 2.275352  245.5887       26.36562 13.22930      -69.5  261.8226       30.92931 202.4303       50.43038 42.90178 2.592480 36.77084 5.041417 6.130939       5.668936 0.05 
1 1 1 2   29 8  o 5.974315 2.491280  1.102967       6.909900 14.03639      84.1   9.214399       15.46766 -0.9194393     7.723425 9.918967 3.868341 5.889988 2.550043 4.028979       4.633226 0.01 
1 1 1 2   29 9  o 28.08834 1.508906  111.1867       11.79783 41.62771      145.5  144.5085       24.01412 100.5853       13.54519 31.74168 2.734488 26.65520 1.829933 5.086487       3.290301 0.11 
1 1 1 2   29 10 o 18.21000 2.422787  47.89208       12.02083 46.78016      -49.8  0.000000       0.000000 47.89208       12.02083 ?        ?        18.21000 2.422787 ?              ?        0.08 
1 1 1 2   29 11 o 58.94000 1.383200  488.3097       22.77750 9.059866      -23.8  486.4057       43.85176 489.0132       26.65535 58.26220 2.701302 58.89263 1.621534 -0.6304321     3.150620 0.05 
1 1 1 2   29 12 o 21.28500 1.910057  64.62776       11.23811 26.47962      163.6  66.32457       20.11586 63.85788       13.54984 21.06150 3.544246 21.04762 2.343923 0.1388741E-01  4.249195 0.05 
1 1 1 2   29 13 o 23.15963 3.126582  79.27093       19.71448 7.549356      -7.1   71.93916       21.37343 121.0762       51.03704 21.84198 3.629795 26.41300 6.856699 -4.571024      7.758204 0.02 
1 1 1 2   29 14 o 26.72744 2.768798  104.5548       20.37655 12.14611      48.0   106.1422       22.70607 97.98773       46.18367 26.78521 3.090762 23.50803 6.704378 3.277174       7.382512 0.03 
1 1 1 2   29 15 o 13.26683 4.165150  27.36629       17.19206 15.14440      46.1   27.36629       17.19206 0.000000       0.000000 13.26683 4.165150 ?        ?        ?              ?        0.02 
1 1 1 2   29 16 o 20.46142 3.302326  64.08358       18.23585 20.15706      -113.0 69.17006       20.54814 45.22217       39.56861 21.10012 3.615614 16.40292 6.241503 4.697203       7.213115 0.05 
1 1 1 2   29 17 o 8.865300 3.706403  5.021079       15.35315 16.68769      135.3  9.565787       17.16281 -13.18471      34.35105 9.879618 4.001260 10.58423 4.901468 -0.7046165     6.327280 0.02 
1 1 1 2   29 18 o 8.087295 3.577105  -1.315356      15.93338 7.686908      -47.1  -4.957633      17.87088 12.80276       35.18421 8.135212 3.678400 12.40079 5.405031 -4.265577      6.537965 0.01 
1 1 1 2   29 19 o 32.13993 2.745557  156.5604       24.41806 16.07073      -117.6 180.4685       30.41480 113.2082       40.95604 34.01359 3.239606 23.73821 6.132185 10.27538       6.935326 0.06 
1 1 1 2   29 20 o 13.52149 4.208656  31.81802       17.59249 5.805842      -67.6  36.45655       23.01902 25.30379       27.27900 14.12172 4.840878 12.57863 5.062210 1.543087       7.004290 0.01 
1 1 1 2   29 21 o 12.90776 5.109429  30.00170       27.33411 12.86828      62.6   0.000000       0.000000 30.00170       27.33411 ?        ?        12.90776 5.109429 ?              ?        0.02 
1 1 1 2   30 0  o 59.58160 1.577207  499.0151       26.23188 20.37831      -43.3  0.000000       0.000000 499.0151       26.23188 ?        ?        59.58160 1.577207 ?              ?        0.11 
1 1 1 2   30 1  o 39.31744 1.377478  217.1384       15.10808 15.44170      56.5   265.2601       26.27312 193.3646       18.46671 43.29083 2.179234 37.02840 1.790328 6.262432       2.820343 0.05 
1 1 1 2   30 2  o 55.45650 1.361068  431.4609       21.08837 10.72604      -82.5  533.9577       39.55599 390.7608       24.92612 61.40559 2.309768 52.68748 1.695517 8.718105       2.865276 0.05 
1 1 1 2   30 3  o 54.53240 1.357973  417.2552       20.68982 25.96248      -106.9 509.3223       39.05189 381.3284       24.39491 59.94801 2.336084 52.04480 1.679888 7.903214       2.877380 0.13 
1 1 1 2   30 4  o 41.78371 1.418070  245.3887       16.53049 24.09279      99.5   291.9962       29.76912 224.6106       19.87656 45.34777 2.357726 39.90075 1.787531 5.447021       2.958740 0.09 
1 1 1 2   30 5  o 8.642929 3.457344  5.685236       12.64390 22.45577      -69.2  5.685236       12.64390 0.000000       0.000000 8.642929 3.457344 ?        ?        ?              ?        0.02 
1 1 1 2   30 6  o 12.54452 2.560327  23.16482       8.669415 18.54012      -166.1 42.09023       15.43892 14.44916       10.47718 16.80791 3.404541 10.12664 3.260058 6.681275       4.713691 0.02 
1 1 1 2   30 7  o 32.88189 1.472536  152.3203       13.49368 32.77570      93.1   192.4998       26.34830 138.0358       15.71024 36.66940 2.588437 31.23103 1.808201 5.438375       3.157467 0.11 
1 1 1 2   30 8  o 28.31595 1.702915  113.4500       13.40983 33.91851      -114.5 147.4686       23.62591 97.28191       16.28768 32.02300 2.664807 26.08307 2.257257 5.939926       3.492335 0.10 
1 1 1 2   30 9  o 36.68710 1.432030  189.6730       14.65013 5.682116      -123.1 233.1768       29.20097 175.0398       16.93576 40.29347 2.607899 35.17054 1.728811 5.122929       3.128886 0.02 
1 1 1 2   30 10 f 30.81789 1.535546  134.2234       13.17972 10.01109      -102.1 153.2359       25.42712 127.2388       15.41166 32.50280 2.828180 29.92426 1.852464 2.578539       3.380862 0.03 
1 1 1 2   30 11 o 19.56288 2.090736  55.08566       11.25033 29.24902      35.2   73.60061       19.93702 46.43558       13.62728 22.20859 3.314431 17.71482 2.850011 4.493769       4.371272 0.06 
1 1 1 2   30 12 o 23.93815 2.263999  82.80259       14.96189 16.50293      150.6  0.000000       0.000000 82.80259       14.96189 ?        ?        23.93815 2.263999 ?              ?        0.04 
1 1 1 2   30 13 o 28.66914 2.598874  120.2333       20.59073 18.27937      -54.4  102.4947       23.07581 189.5397       45.61248 26.13589 3.228739 34.29101 4.900108 -8.155119      5.868204 0.06 
1 1 1 2   30 14 o 15.47182 3.818848  38.08154       16.40618 1.753980      38.8   43.88536       18.09641 11.29408       38.87773 16.56055 3.963978 13.10257 5.696645 3.457983       6.940093 0.00 
1 1 1 2   30 15 o 11.96857 4.005402  22.16107       15.75324 6.629485      153.7  38.34718       17.63040 -41.93745      35.08447 15.34449 4.052849 9.169337 4.441091 6.175151       6.012393 0.01 
1 1 1 2   30 16 o 6.006665 2.872339  -16.10954      13.61769 16.02995      -148.6 -22.59199      14.81037 19.34546       34.63660 5.878446 2.856099 13.00356 5.508958 -7.125118      6.205314 0.01 
1 1 1 2   30 17 o 7.797350 3.522711  -4.335064      16.35018 19.04704      57.2   -4.335064      16.35018 0.000000       0.000000 7.797350 3.522711 ?        ?        ?              ?        0.02 
1 1 1 2   30 18 o 13.33978 4.170071  30.72390       17.25153 12.98035      157.4  33.55378       20.74908 24.38712       31.04910 13.73339 4.596866 12.71278 5.289453 1.020612       7.007816 0.02 
1 1 1 2   30 19 o 19.15823 3.801506  61.79932       19.62960 3.146728      148.4  75.18568       25.41197 41.99474       30.90935 20.42351 4.568049 14.51976 5.518445 5.903749       7.163819 0.01 
1 1 1 2   30 20 o 8.204288 3.922817  -19.07619      25.38556 16.04836      -42.1  0.000000       0.000000 -19.07619      25.38556 ?        ?        8.204288 3.922817 ?              ?        0.01 
1 1 1 2   30 21 o 11.20674 4.828153  17.49495       27.42066 4.868980      70.5   0.000000       0.000000 17.49495       27.42066 ?        ?        11.20674 4.828153 ?              ?        0.01 
1 1 1 2   31 0  o 19.27692 1.835402  52.91139       9.765916 12.82260      -149.6 71.49992       13.85964 34.58107       13.76305 22.34093 2.251107 15.19650 3.333482 7.144423       4.022386 0.03 
1 1 1 2   31 1  o 20.29195 1.722236  58.45955       9.671843 6.569793      138.3  68.57805       14.46356 50.27512       13.00803 21.83375 2.411139 18.61541 2.569542 3.218342       3.523654 0.01 
1 1 1 2   31 2  o 27.03566 1.957470  103.8742       14.68560 14.13822      -72.8  0.000000       0.000000 103.8742       14.68560 ?        ?        27.03566 1.957470 ?              ?        0.04 
1 1 1 2   31 3  o 23.39885 1.649418  77.53764       10.71382 10.40292      115.9  75.58672       16.85730 78.85973       13.87708 22.84505 2.692774 23.49154 2.137736 -0.6464920     3.438160 0.03 
1 1 1 2   31 4  o 26.36193 2.542589  100.0609       18.49475 15.20457      -178.2 124.5137       20.53575 -4.936626      42.55350 29.43880 2.521021 13.11753 5.821645 16.32127       6.344060 0.04 
1 1 1 2   31 5  o 14.35006 2.409203  30.10962       9.317163 17.16949      117.2  43.46523       15.81551 23.01073       11.53045 17.00433 3.447138 12.37711 3.281541 4.627221       4.759335 0.03 
1 1 1 2   31 6  o 44.57738 1.386306  279.8901       17.24473 16.45522      -0.5   327.7079       32.63468 261.3657       20.31217 47.83192 2.450193 42.98795 1.694535 4.843971       2.979076 0.08 
1 1 1 2   31 7  o 17.06055 2.035370  41.89872       9.510562 29.12195      -119.9 34.83329       16.59838 45.35213       11.60435 15.05081 3.911827 17.65791 2.415427 -2.607095      4.597464 0.05 
1 1 1 2   31 8  o 23.71244 1.682503  79.92166       11.07422 15.31373      50.1   106.4287       21.00417 69.71631       13.03283 26.99399 2.826889 22.01715 2.145888 4.976845       3.549103 0.04 
1 1 1 2   31 9  o 23.24526 1.712220  76.97752       11.04197 23.82895      7.9    115.6145       21.78999 63.62788       12.80828 28.09737 2.813561 20.97868 2.218840 7.118689       3.583208 0.07 
1 1 1 2   31 10 o 23.58811 2.412605  80.95752       15.67603 17.37152      172.2  115.1370       22.74133 50.01332       21.63828 27.91059 2.961469 17.68192 4.398251 10.22867       5.302350 0.05 
1 1 1 2   31 11 o 16.91618 2.487442  42.28306       11.40542 12.05731      -76.2  53.41487       19.91672 36.85130       13.91251 18.37142 3.994418 15.46297 3.319594 2.908451       5.193755 0.03 
1 1 1 2   31 12 o 20.44255 3.136037  63.55169       17.34046 15.58758      55.6   65.38881       19.50439 56.62320       37.87759 20.53078 3.527362 17.69332 6.201947 2.837458       7.134874 0.04 
1 1 1 2   31 13 o 16.95797 6.269629  52.97563       39.32271 12.75770      -81.2  0.000000       0.000000 52.97563       39.32271 ?        ?        16.95797 6.269629 ?              ?        0.03 
1 1 1 2   31 14 o 10.52400 4.855341  -9.621170      33.24825 1.742152      9.2    0.000000       0.000000 -9.621170      33.24825 ?        ?        10.52400 4.855341 ?              ?        0.00 
1 1 1 2   31 15 o 20.01726 3.350674  63.35017       18.07732 10.43609      165.1  72.18742       21.12156 39.14926       34.95292 21.12707 3.713783 14.76975 5.798887 6.357322       6.886165 0.03 
1 1 1 2   31 16 o 13.65318 4.099381  31.99134       16.88594 9.523620      116.6  44.76384       19.70580 -3.303815      32.75772 15.99548 4.312111 10.56297 4.853709 5.432511       6.492518 0.02 
1 1 1 2   31 17 o 18.45007 3.688916  56.84976       18.35045 5.454781      71.9   88.95476       23.60155 7.774470       29.18003 23.08273 3.791178 10.81872 4.810006 12.26401       6.124475 0.01 
1 1 1 2   31 18 o 25.67012 3.868010  112.0815       26.88054 6.924351      -64.6  112.0815       26.88054 0.000000       0.000000 25.67012 3.868010 ?        ?        ?              ?        0.03 
1 1 1 2   31 20 o 9.740680 4.474866  1.722568       27.82228 12.47712      -140.4 0.000000       0.000000 1.722568       27.82228 ?        ?        9.740680 4.474866 ?              ?        0.01 
1 1 1 2   32 0  o 21.68955 1.705212  66.92872       10.25027 6.058139      138.1  88.38184       14.84687 47.38980       14.16903 24.81756 2.162822 17.88333 2.937754 6.934237       3.648040 0.02 
1 1 1 2   32 1  o 30.80979 1.439427  134.0731       12.35626 7.916942      74.9   168.6092       20.45790 114.2389       15.50354 34.34021 2.142977 28.29471 1.973540 6.045498       2.913282 0.03 
1 1 1 2   32 2  o 7.129879 2.911291  3.113401       9.173910 5.221461      135.1  1.212099       9.711476 18.87507       27.96152 6.938475 2.927154 13.07522 5.170253 -6.136742      5.941359 0.00 
1 1 1 2   32 3  o 18.51702 1.802046  49.03799       9.205041 8.234645      161.9  50.51209       14.38819 48.01659       11.97681 18.47766 2.881005 18.15395 2.421695 0.3237171      3.763615 0.02 
1 1 1 2   32 4  o 7.979726 3.133175  5.919922       10.20435 15.84570      -12.0  0.000000       0.000000 5.919922       10.20435 ?        ?        7.979726 3.133175 ?              ?        0.01 
1 1 1 2   32 5  o 39.20391 1.422523  217.1608       15.55532 4.434624      1.8    253.2289       28.02082 201.0942       18.70167 41.90995 2.403131 37.60103 1.785304 4.308922       2.993718 0.02 
1 1 1 2   32 6  o 21.20424 1.781099  64.30566       10.45425 6.589076      158.3  61.41660       17.57236 65.88840       13.00635 20.20337 3.221203 21.33283 2.214382 -1.129465      3.908918 0.02 
1 1 1 2   32 7  o 11.87897 2.666947  21.26728       8.633819 20.19547      -42.9  33.99302       15.37156 15.40230       10.43541 14.74556 3.729314 10.21938 3.249792 4.526182       4.946608 0.03 
1 1 1 2   32 8  o 27.13217 1.601558  104.8405       12.08654 19.45145      96.1   115.1370       22.23668 100.5230       14.39932 27.85561 2.899631 26.43899 1.963346 1.416620       3.501797 0.07 
1 1 1 2   32 9  o 10.02294 2.977757  15.19631       8.946056 7.713158      108.8  13.95623       17.01588 15.67002       10.51684 10.62431 4.080517 10.23358 3.263372 0.3907290      5.224960 0.01 
1 1 1 2   32 10 o 28.20107 2.195226  115.8703       17.16024 16.11592      -136.7 134.7689       25.20479 99.54093       23.42890 29.86753 3.063846 25.42587 3.381901 4.441662       4.563376 0.06 
1 1 1 2   32 11 o 35.63452 2.549392  187.9177       25.21387 8.876423      -95.0  220.7636       29.94491 107.8992       46.73875 38.40931 2.809901 22.99235 6.800121 15.41695       7.357798 0.05 
1 1 1 2   32 12 o 19.53212 2.080099  55.96700       11.17684 11.98800      31.9   89.14573       21.39379 43.51181       13.10789 23.94047 3.285017 16.82401 2.892912 7.116459       4.377245 0.03 
1 1 1 2   32 13 o 22.30226 3.024263  76.94202       18.35914 18.57894      176.0  89.58497       21.50071 42.91141       35.27473 23.86689 3.313643 15.13766 5.858961 8.729223       6.731096 0.06 
1 1 1 2   32 14 o 17.08824 3.669675  48.31874       16.99678 11.20363      50.0   49.19439       19.68844 45.75689       33.67612 16.84565 4.198396 15.17646 5.761984 1.669194       7.129305 0.03 
1 1 1 2   32 15 o 10.53970 4.747639  4.474474       29.44570 8.430527      11.0   0.000000       0.000000 4.474474       29.44570 ?        ?        10.53970 4.747639 ?              ?        0.01 
1 1 1 2   32 16 o 10.05312 4.526851  3.828989       26.74360 6.374904      136.3  0.000000       0.000000 3.828989       26.74360 ?        ?        10.05312 4.526851 ?              ?        0.01 
1 1 1 2   32 17 o 10.30064 4.068804  16.22654       17.30017 21.03475      -33.3  30.26906       21.69590 -8.292004      28.66833 12.62428 4.658877 9.256463 4.349046 3.367812       6.373330 0.03 
1 1 1 2   32 18 o 8.779506 4.179036  -13.46162      28.14235 12.17373      82.4   0.000000       0.000000 -13.46162      28.14235 ?        ?        8.779506 4.179036 ?              ?        0.01 
1 1 1 2   32 19 o 14.98389 5.587360  54.94265       31.35462 3.911833      -121.1 0.000000       0.000000 54.94265       31.35462 ?        ?        14.98389 5.587360 ?              ?        0.01 
1 1 1 2   33 0  o 12.81485 2.857534  24.94094       9.970084 9.140975      41.8   24.94094       9.970084 0.000000       0.000000 12.81485 2.857534 ?        ?        ?              ?        0.02 
1 1 1 2   33 1  o 17.84633 1.904659  45.96267       9.350177 8.370967      -70.7  72.22562       13.80997 23.73332       12.70529 22.29153 2.248068 12.38268 3.511496 9.908846       4.169462 0.02 
1 1 1 2   33 2  o 31.23209 1.447208  138.3366       12.59391 2.741920      175.7  202.0484       22.46236 109.1269       15.20928 37.43233 2.156952 27.54347 1.989834 9.888868       2.934601 0.01 
1 1 1 2   33 3  o 10.50220 2.650379  16.70944       7.775774 9.172018      -74.5  21.99997       11.87676 12.74045       10.28699 11.93253 3.398821 9.488442 3.236553 2.444090       4.693320 0.01 
1 1 1 2   33 4  o 6.766498 2.689135  3.945697       7.600027 8.767570      37.3   -18.06022      11.39989 21.55128       10.19662 5.187615 2.517038 11.83274 3.061289 -6.645125      3.963202 0.01 
1 1 1 2   33 5  o 16.68862 2.177389  40.82662       9.910493 6.725986      -90.4  37.98433       15.33020 42.86733       12.98986 15.51192 3.605936 16.83593 2.864036 -1.324018      4.604941 0.02 
1 1 1 2   33 6  o 13.00602 3.269123  26.47613       11.86410 10.37849      4.5    0.000000       0.000000 26.47613       11.86410 ?        ?        13.00602 3.269123 ?              ?        0.02 
1 1 1 2   33 7  o 23.46773 1.733776  79.23219       11.28749 14.24182      128.6  49.15619       18.62439 96.69273       14.19061 17.41207 3.922844 25.82637 1.981791 -8.414299      4.395020 0.05 
1 1 1 2   33 8  o 19.84762 1.932470  57.31543       10.58045 8.123176      -157.6 83.49296       18.66239 44.91600       12.84410 23.45057 2.910876 17.18766 2.768750 6.262915       4.017359 0.03 
1 1 1 2   33 9  o 20.78013 3.323599  67.63941       18.64609 10.06770      -69.2  75.91137       21.05619 37.58329       40.13674 21.86267 3.570305 14.90964 6.088889 6.953030       7.058445 0.03 
1 1 1 2   33 10 o 32.21569 1.617453  149.1706       14.51171 8.567435      -148.5 186.4269       28.16483 135.7053       16.93226 34.97129 2.908917 30.49908 1.998093 4.472206       3.529047 0.04 
1 1 1 2   33 11 o 21.10872 2.079411  65.75547       12.10440 14.16558      156.6  67.83326       20.26131 64.60234       15.09403 20.35588 3.698799 20.56383 2.691742 -0.2079487     4.574559 0.05 
1 1 1 2   33 12 o 30.71379 1.594751  136.1922       13.63789 21.38235      -24.3  209.8782       27.87125 112.9954       15.63788 37.06412 2.710219 27.68644 2.035859 9.377678       3.389691 0.11 
1 1 1 2   33 13 o 14.27566 4.064213  36.09538       16.98638 2.325375      141.7  56.20306       19.77979 -20.39581      33.15363 17.94637 4.042304 9.342612 4.471395 8.603755       6.027735 0.01 
1 1 1 2   33 14 o 12.45690 4.089584  27.71023       16.44361 6.928979      -79.4  43.59891       20.30511 -2.564754      28.02872 15.23094 4.476182 9.652638 4.454988 5.578301       6.315308 0.01 
1 1 1 2   33 15 o 6.116973 2.945799  -16.75866      14.90353 3.977387      -26.9  -12.49530      18.18649 -25.47566      26.00496 7.201404 3.407893 7.847272 3.806126 -0.6458683     5.108848 0.00 
1 1 1 2   33 16 f 7.972245 3.534346  1.745089       15.64256 9.702826      51.7   12.85814       19.37022 -19.08956      26.52229 9.864430 4.146175 8.187354 3.939512 1.677076       5.719311 0.01 
1 1 1 2   33 17 o 9.311321 4.358318  -2.927601      28.33017 2.781133      167.8  0.000000       0.000000 -2.927601      28.33017 ?        ?        9.311321 4.358318 ?              ?        0.00 
1 1 1 2   33 18 o 11.38410 4.895578  24.52080       28.09310 5.883011      154.6  0.000000       0.000000 24.52080       28.09310 ?        ?        11.38410 4.895578 ?              ?        0.01 
1 1 1 2   34 0  o 13.98859 2.253032  29.16833       8.506430 12.42516      -84.9  44.03814       11.57348 11.69737       12.54497 17.14679 2.488470 9.439548 3.531331 7.707241       4.320045 0.03 
1 1 1 2   34 1  o 13.48604 2.389964  27.36359       8.675435 6.808552      123.3  40.65794       11.94373 12.51597       12.62220 16.36127 2.707445 9.613341 3.552495 6.747931       4.466596 0.01 
1 1 1 2   34 2  o 6.601044 2.681598  3.282117       7.735910 13.09347      147.7  4.128815       10.37489 2.221940       11.60936 7.509155 3.084454 7.500969 3.184066 0.8186340E-02  4.433073 0.01 
1 1 1 2   34 3  o 9.265866 3.442265  11.44746       11.87948 10.33796      -55.4  0.000000       0.000000 11.44746       11.87948 ?        ?        9.265866 3.442265 ?              ?        0.01 
1 1 1 2   34 4  o 7.887435 2.831670  8.347694       7.937574 9.147159      -114.8 16.94876       11.51799 0.5682117      10.95408 10.47201 3.421814 7.043788 3.043221 3.428222       4.579302 0.01 
1 1 1 2   34 5  o 21.07866 2.000759  65.01080       11.64172 3.859508      -43.3  80.64748       17.01089 51.23530       15.96645 23.10126 2.685610 18.01240 3.294026 5.088865       4.250072 0.01 
1 1 1 2   34 6  o 21.68229 1.895237  68.54235       11.36570 13.16321      65.4   79.71171       18.51410 61.78721       14.39811 22.73214 2.987312 20.20651 2.611374 2.525623       3.967783 0.05 
1 1 1 2   34 7  o 14.64248 2.489496  32.66299       9.820228 15.19276      172.6  64.91138       16.58826 15.26317       12.18483 20.43212 2.994744 10.04004 3.517726 10.39208       4.619836 0.04 
1 1 1 2   34 8  o 14.40301 5.634886  39.16836       32.90533 8.541378      -174.2 0.000000       0.000000 39.16836       32.90533 ?        ?        14.40301 5.634886 ?              ?        0.02 
1 1 1 2   34 9  o 27.84947 1.812623  113.1948       14.02714 2.641339      36.2   126.7672       23.17880 105.3518       17.61992 28.51220 2.952379 26.43404 2.412331 2.078161       3.812595 0.01 
1 1 1 2   34 10 o 10.96027 3.011992  19.46626       9.506768 13.47233      115.5  5.423605       16.31570 26.68462       11.69769 8.757030 3.747674 12.70514 3.274748 -3.948114      4.976850 0.03 
1 1 1 2   34 11 o 5.440202 2.527137  -6.160452      9.239585 14.61050      -105.9 3.347739       16.93637 -10.18940      11.02470 8.532103 3.733762 5.594285 2.649136 2.937817       4.578089 0.01 
1 1 1 2   34 12 o 5.250711 2.364210  -2.336920      7.293256 11.39570      9.2    4.081072       17.63173 -3.661720      8.010705 8.679656 3.803690 5.316319 2.426802 3.363337       4.511920 0.01 
1 1 1 2   34 13 o 12.31915 4.539021  29.14233       20.58000 1.485738      128.4  29.14233       20.58000 0.000000       0.000000 12.31915 4.539021 ?        ?        ?              ?        0.00 
1 1 1 2   34 14 o 17.86935 3.820675  57.25954       18.49694 10.73444      -56.9  60.19438       22.87452 51.71521       31.44013 17.34242 4.633012 14.56503 5.558440 2.777393       7.236094 0.04 
1 1 1 2   34 15 o 18.39955 3.815590  61.14698       18.97048 3.207233      94.7   81.54504       23.30095 21.04511       32.67092 20.92289 4.132699 11.28759 5.049240 9.635304       6.524878 0.01 
1 1 1 2   34 16 o 16.69062 4.094631  53.42353       18.94753 5.637065      46.3   93.67177       23.75205 -17.00988      31.42078 22.58746 3.904995 8.682437 4.204681 13.90502       5.738321 0.02 
1 1 1 2   34 17 o 9.775734 4.507064  7.447908       28.58002 5.515411      -138.3 0.000000       0.000000 7.447908       28.58002 ?        ?        9.775734 4.507064 ?              ?        0.01 
1 1 1 2   35 0  o 19.15899 1.856470  53.78615       9.812976 13.70111      62.7   81.27769       14.54074 30.79398       13.29771 23.34224 2.257784 13.65968 3.476237 9.682556       4.145095 0.05 
1 1 1 2   35 1  o 23.57611 1.639151  80.46157       10.72973 19.80221      -178.0 101.3679       16.80611 66.07645       13.94070 26.02583 2.336102 20.91952 2.430373 5.106318       3.371066 0.09 
1 1 1 2   35 2  o 9.317293 2.832985  13.54101       8.028553 6.105585      -157.7 24.78817       11.44853 2.657477       11.26194 12.32793 3.270494 7.372621 3.133074 4.955311       4.529049 0.01 
1 1 1 2   35 3  o 24.19348 1.949213  86.02041       13.06410 13.54810      -26.1  128.2377       19.63371 52.47823       17.50060 29.18714 2.429703 17.78169 3.645175 11.40545       4.380726 0.06 
1 1 1 2   35 4  o 26.50324 1.756821  102.3317       12.93538 2.792650      96.1   128.6387       20.55535 85.08320       16.64428 29.08733 2.555302 23.61657 2.563611 5.470760       3.619623 0.01 
1 1 1 2   35 5  o 15.78983 2.134086  37.44923       9.173768 14.52395      49.5   44.99300       15.07405 33.01173       11.56125 16.54246 3.375924 14.35362 2.980515 2.188844       4.503369 0.04 
1 1 1 2   35 6  o 15.48090 3.034497  38.59080       12.65541 20.31927      -128.2 51.98258       16.55242 19.74738       19.63461 17.68830 3.473397 11.15300 4.355841 6.535298       5.571161 0.06 
1 1 1 2   35 7  o 12.19442 2.890571  24.04746       9.697085 7.283859      133.0  27.99650       16.07074 21.78643       12.16029 12.53968 4.037642 11.35346 3.493216 1.186224       5.339018 0.02 
1 1 1 2   35 8  o 6.043555 2.654670  -0.3444122     8.633686 12.85686      24.6   -14.68957      13.81902 8.840019       11.05734 5.998240 2.875043 8.309511 3.261849 -2.311271      4.348049 0.01 
1 1 1 2   35 9  o 15.77749 2.685730  39.51656       11.41514 8.936403      131.2  64.91138       19.55290 26.38581       14.05994 19.30371 3.760678 12.18624 3.757369 7.117469       5.316062 0.03 
1 1 1 2   35 10 o 14.86566 2.993125  36.34308       12.00083 12.20490      -91.1  0.000000       0.000000 36.34308       12.00083 ?        ?        14.86566 2.993125 ?              ?        0.03 
1 1 1 2   35 11 o 10.97108 3.031209  20.29919       9.599380 10.09019      47.0   42.35759       20.14522 13.81925       10.91869 14.51313 4.501464 9.240628 3.320668 5.272498       5.593748 0.02 
1 1 1 2   35 12 f 18.65149 3.745233  62.50063       18.83797 6.607833      -106.8 76.59887       23.61847 37.85065       31.23040 19.89894 4.368269 12.73990 5.303141 7.159047       6.870595 0.02 
1 1 1 2   35 13 o 10.09568 3.980774  17.54347       16.53324 5.499660      169.0  26.18226       19.58695 -3.865273      30.83443 11.48838 4.386544 9.329735 4.421658 2.158645       6.228389 0.01 
1 1 1 2   35 14 o 9.311218 3.902230  12.72967       17.08054 3.235477      168.9  18.33904       20.36342 -0.5834195     31.37136 10.24523 4.274832 9.436489 4.468638 0.8087368      6.184085 0.00 
1 1 1 2   35 15 o 14.62035 4.688542  47.59022       21.68520 2.650010      88.4   47.59022       21.68520 0.000000       0.000000 14.62035 4.688542 ?        ?        ?              ?        0.01 
1 1 1 2   36 0  o 13.57867 2.361918  28.61415       8.635313 1.704261      151.4  36.41836       11.94964 20.08434       12.49281 14.96265 2.963337 10.84514 3.564818 4.117514       4.635654 0.00 
1 1 1 2   36 1  o 11.25633 3.529449  21.80503       12.34862 12.67935      -53.7  0.000000       0.000000 21.80503       12.34862 ?        ?        11.25633 3.529449 ?              ?        0.03 
1 1 1 2   36 2  o 19.55447 1.990391  57.27953       10.72274 6.860915      9.3    70.23950       15.53659 45.49153       14.81745 21.11421 2.695075 16.44835 3.338531 4.665861       4.290596 0.03 
1 1 1 2   36 3  o 5.784811 2.524505  0.5317844E-01  7.695853 6.766719      -160.7 23.56594       10.65066 -25.63507      11.13248 11.83016 3.161802 4.458881 2.222967 7.371280       3.865045 0.01 
1 1 1 2   36 4  o 8.570330 3.260279  10.60258       10.79477 12.59901      125.1  8.830545       12.89770 14.74701       19.72458 8.513393 3.461030 10.14660 4.218332 -1.633204      5.456469 0.02 
1 1 1 2   36 5  o 18.80932 2.209995  54.12851       11.39251 6.743052      -128.2 76.73254       18.24359 39.67927       14.58612 21.58204 3.115662 15.08721 3.524333 6.494833       4.704070 0.03 
1 1 1 2   36 6  o 10.92568 2.991415  20.00778       9.397140 9.377293      -71.6  34.83329       16.27724 12.59627       11.50878 13.64268 4.007241 9.025067 3.381100 4.617616       5.243074 0.02 
1 1 1 2   36 7  f 11.50961 2.823046  21.90426       9.007884 12.30872      40.6   41.63190       17.60398 14.90675       10.48444 14.79853 4.111060 9.473058 3.266304 5.325470       5.250672 0.03 
1 1 1 2   36 8  o 12.72841 2.904432  27.05848       10.09997 6.661792      70.0   42.91141       19.35273 21.12440       11.84033 14.60050 4.389694 10.90757 3.460821 3.692931       5.589875 0.02 
1 1 1 2   36 9  o 10.34444 3.132144  18.51370       9.827826 3.063855      -110.1 16.42359       18.72401 19.30848       11.54616 10.00897 4.130798 10.42566 3.427102 -0.4166918     5.367357 0.01 
1 1 1 2   36 10 o 15.74769 2.537233  39.87825       10.78394 14.42758      14.0   52.49820       20.95331 35.33100       12.57761 15.87361 4.512169 14.22617 3.237511 1.647439       5.553481 0.05 
1 1 1 2   36 11 o 13.66378 2.775151  31.09318       10.23221 16.34381      115.6  69.70478       21.13649 19.27465       11.69380 18.99761 4.102417 10.32491 3.450876 8.672700       5.360818 0.04 
1 1 1 2   36 12 o 12.81222 5.353562  45.73779       32.00504 5.172894      -78.7  0.000000       0.000000 45.73779       32.00504 ?        ?        12.81222 5.353562 ?              ?        0.01 
1 1 1 2   36 13 o 8.823792 3.777483  10.57024       16.58621 1.904748      -75.3  32.52253       19.93164 -38.86280      29.90968 12.08317 4.464325 7.381441 3.674130 4.701734       5.781819 0.00 
1 1 1 2   37 0  o 13.04774 2.684940  27.89008       9.461100 6.272756      -59.6  56.92875       15.05305 8.928288       12.16399 18.44178 3.026421 8.270012 3.361494 10.17177       4.523148 0.02 
1 1 1 2   37 1  o 17.77585 2.109632  48.58458       10.27320 13.71229      57.6   70.64054       17.89448 37.74137       12.54686 20.30319 3.265299 14.86615 3.120426 5.437049       4.516551 0.06 
1 1 1 2   37 2  o 7.148681 2.905140  5.716436       9.083345 3.219537      -73.0  35.53989       15.70961 -9.261508      11.13301 13.62630 3.917874 5.591691 2.652071 8.034605       4.731090 0.00 
1 1 1 2   37 3  o 7.521856 3.201945  4.967214       11.79725 7.336068      138.7  0.000000       0.000000 4.967214       11.79725 ?        ?        7.521856 3.201945 ?              ?        0.01 
1 1 1 2   37 4  o 13.76685 2.620693  30.94697       9.711929 1.441867      151.0  66.68742       19.72720 19.51336       11.15776 18.93053 3.860844 10.44485 3.364439 8.485677       5.121090 0.00 
1 1 1 2   37 5  o 12.44968 2.767683  25.94162       9.377545 10.67822      -64.0  74.80373       19.70410 11.63371       10.66249 20.36406 3.594606 8.562726 3.244228 11.80133       4.842128 0.03 
1 1 1 2   37 6  o 13.74995 2.525020  30.71733       9.342760 5.324633      92.5   46.65446       20.09674 26.32332       10.55239 14.77274 4.480202 12.28132 3.080951 2.491421       5.437322 0.02 
1 1 1 2   37 7  o 7.651260 2.971591  8.379662       9.097745 1.854777      -7.4   14.34582       19.21072 6.654750       10.32951 9.561024 4.078486 7.482643 3.076076 2.078381       5.108454 0.00 
1 1 1 2   37 8  o 14.79846 2.865361  37.07304       11.41882 2.321763      -124.4 54.88535       21.00633 29.60212       13.60433 15.96159 4.511364 12.43044 3.666760 3.531146       5.813564 0.01 
1 1 1 2   37 9  o 7.223029 2.984009  6.044215       9.784059 8.931160      -16.4  -2.253470      18.43124 9.299850       11.54500 7.659131 3.561765 8.074523 3.277498 -0.4153919     4.840265 0.01 
1 1 1 2   37 10 o 6.325404 2.797913  0.9273466      9.748885 9.471654      150.2  8.188880       17.72337 -2.222875      11.67354 8.546800 3.776874 6.368826 2.915679 2.177974       4.771369 0.01 
1 1 1 2   37 11 o 9.806784 3.987663  18.37350       17.12550 2.944960      27.6   32.08330       20.43601 -13.96196      31.38486 11.74099 4.481193 8.391803 4.095144 3.349191       6.070527 0.01 
1 1 1 2   38 0  o 10.20930 3.014510  18.54473       9.191152 3.663238      -155.2 19.38366       14.24415 17.94627       12.03086 10.02608 3.760386 9.807784 3.490103 0.2182922      5.130432 0.01 
1 1 1 2   38 1  o 6.174471 2.828787  -2.542218      11.01519 14.33625      -166.4 6.449124       13.52876 -20.22593      18.97284 7.840276 3.384651 6.481689 3.167557 1.358587       4.635653 0.02 
1 1 1 2   38 2  o 7.071927 2.912090  5.847432       9.277735 4.642493      -4.4   21.50345       16.47200 -1.427113      11.22816 10.33551 4.002779 6.359672 2.891452 3.975833       4.937888 0.01 
1 1 1 2   38 3  o 6.821869 2.845149  4.843098       9.014360 9.588398      94.0   -4.453467      16.16227 9.040839       10.86048 7.050692 3.297496 7.907009 3.189887 -0.8563166     4.587903 0.01 
1 1 1 2   38 4  o 7.293300 2.946555  7.050220       9.281590 10.42213      -75.7  12.00641       17.77999 5.193690       10.88200 8.954588 3.872967 7.213573 3.073123 1.741015       4.944084 0.02 
1 1 1 2   38 5  o 11.84464 3.232932  25.91387       10.99557 2.852408      95.7   0.000000       0.000000 25.91387       10.99557 ?        ?        11.84464 3.232932 ?              ?        0.01 
1 1 1 2   38 6  o 11.38330 2.956240  23.10167       9.484582 8.879395      123.1  34.43225       20.20532 19.89943       10.74156 11.97175 4.481020 10.27924 3.300152 1.692511       5.565119 0.02 
1 1 1 2   38 7  o 10.04193 3.070156  18.39024       9.411959 8.184104      -102.4 38.92009       19.64105 12.27071       10.72336 12.79107 4.467257 8.469716 3.242770 4.321349       5.520140 0.02 
1 1 1 2   38 8  o 6.132861 2.688843  1.519771       8.819883 10.20801      14.8   5.368223       17.09413 0.1235673      10.29623 8.033501 3.618151 6.279313 2.819736 1.754188       4.587148 0.01 
1 1 1 2   39 0  f 6.564131 2.825118  3.731403       9.369995 6.608300      -152.7 -8.278636      15.42996 10.74761       11.79353 6.432432 3.070887 8.109975 3.304883 -1.677543      4.511385 0.01 
1 1 1 2   39 1  o 6.873003 2.965345  4.472107       10.37250 0.7545405     82.4   33.03815       15.41983 -19.13617      14.01802 12.25643 3.955799 5.396848 2.654726 6.859584       4.764023 0.00 
1 1 1 2   39 2  o 12.25192 3.088203  27.75994       10.56609 0.2835546     81.3   58.70479       17.90111 11.21476       13.08945 16.91277 3.872092 8.278406 3.438553 8.634363       5.178489 0.00 
1 1 1 2   39 3  o 12.06384 2.977446  26.46363       9.973664 3.013656      -48.6  80.76205       19.95832 8.390721       11.51448 20.32025 3.649604 7.677995 3.209884 12.64225       4.860346 0.01 
1 1 1 2   39 4  o 5.859239 2.632113  -0.1480133     8.981193 4.375505      32.0   9.519954       16.24087 -4.406991      10.77940 8.277044 3.638183 5.782786 2.700729 2.494258       4.531039 0.01 
1 1 1 3   0  0  o 253.2097 3.896527  8964.964       275.5097 95.89449      180.0  8964.964       275.5097 8964.964       275.5097 253.2097 3.896527 253.2097 3.896527 0.000000       0.000000 0.29 
1 1 1 3   0  1  o 323.6840 4.875827  14651.16       440.7154 85.04997      0.0    14651.16       440.7154 14651.16       440.7154 323.6840 4.875827 323.6840 4.875827 0.000000       0.000000 0.30 
1 1 1 3   0  2  o 1181.863 17.28029  196109.2       5703.211 172.9358      0.0    196109.2       5703.211 196109.2       5703.211 1181.863 17.28029 1181.863 17.28029 0.000000       0.000000 0.99 
1 1 1 3   0  3  o 284.3221 6.141700  11315.09       487.3628 33.54031      180.0  11315.09       487.3628 11315.09       487.3628 284.3221 6.141700 284.3221 6.141700 0.000000       0.000000 0.14 
1 1 1 3   0  4  o 554.2894 8.166485  42996.81       1264.067 10.08476      180.0  42996.81       1264.067 42996.81       1264.067 554.2894 8.166485 554.2894 8.166485 0.000000       0.000000 0.10 
1 1 1 3   0  5  f 139.1552 2.443875  2707.924       94.94831 128.3495      180.0  2707.924       94.94831 2707.924       94.94831 139.1552 2.443875 139.1552 2.443875 0.000000       0.000000 0.42 
1 1 1 3   0  6  o 121.6904 2.253739  2071.093       76.56577 173.1139      0.0    2071.093       76.56577 2071.093       76.56577 121.6904 2.253739 121.6904 2.253739 0.000000       0.000000 0.66 
1 1 1 3   0  7  o 194.0150 3.144741  5263.962       170.3624 23.83839      0.0    5263.962       170.3624 5263.962       170.3624 194.0150 3.144741 194.0150 3.144741 0.000000       0.000000 0.17 
1 1 1 3   0  8  o 91.74848 2.813641  1179.443       71.97011 161.3177      0.0    1179.443       71.97011 1179.443       71.97011 91.74848 2.813641 91.74848 2.813641 0.000000       0.000000 0.38 
1 1 1 3   0  9  o 200.1230 3.235868  5599.975       180.8184 127.7050      0.0    5599.975       180.8184 5599.975       180.8184 200.1230 3.235868 200.1230 3.235868 0.000000       0.000000 0.39 
1 1 1 3   0  10 o 582.6823 8.584105  47503.33       1396.771 29.56770      180.0  47503.33       1396.771 47503.33       1396.771 582.6823 8.584105 582.6823 8.584105 0.000000       0.000000 0.19 
1 1 1 3   0  11 o 164.6023 2.810456  3788.564       129.1630 98.21004      180.0  3788.564       129.1630 3788.564       129.1630 164.6023 2.810456 164.6023 2.810456 0.000000       0.000000 0.17 
1 1 1 3   0  12 f 73.81436 2.003270  762.8588       41.24464 76.20328      0.0    762.8588       41.24464 762.8588       41.24464 73.81436 2.003270 73.81436 2.003270 0.000000       0.000000 0.06 
1 1 1 3   0  13 o 144.0979 2.607347  2903.819       104.8930 26.54624      0.0    2903.819       104.8930 2903.819       104.8930 144.0979 2.607347 144.0979 2.607347 0.000000       0.000000 0.05 
1 1 1 3   0  14 o 99.12985 2.213533  1374.935       61.23676 84.15694      0.0    1374.935       61.23676 1374.935       61.23676 99.12985 2.213533 99.12985 2.213533 0.000000       0.000000 0.11 
1 1 1 3   0  15 o 135.8786 3.637299  2585.761       137.8596 56.87527      0.0    2585.761       137.8596 2585.761       137.8596 135.8786 3.637299 135.8786 3.637299 0.000000       0.000000 0.12 
1 1 1 3   0  16 o 326.4289 4.979034  14912.18       453.8546 74.77374      0.0    14912.18       453.8546 14912.18       453.8546 326.4289 4.979034 326.4289 4.979034 0.000000       0.000000 0.41 
1 1 1 3   0  17 o 273.3079 4.257420  10454.79       324.9166 50.00493      0.0    10454.79       324.9166 10454.79       324.9166 273.3079 4.257420 273.3079 4.257420 0.000000       0.000000 0.29 
1 1 1 3   0  18 f 55.70290 2.227499  435.7076       34.53998 110.4112      180.0  435.7076       34.53998 435.7076       34.53998 55.70290 2.227499 55.70290 2.227499 0.000000       0.000000 0.14 
1 1 1 3   0  19 o 118.3983 3.349520  1965.102       110.5992 72.56432      0.0    1965.102       110.5992 1965.102       110.5992 118.3983 3.349520 118.3983 3.349520 0.000000       0.000000 0.20 
1 1 1 3   0  20 o 267.8752 4.204123  10051.16       314.4688 4.803355      0.0    10051.16       314.4688 10051.16       314.4688 267.8752 4.204123 267.8752 4.204123 0.000000       0.000000 0.03 
1 1 1 3   0  21 o 81.71067 2.239991  935.3828       51.05020 6.345614      0.0    935.3828       51.05020 935.3828       51.05020 81.71067 2.239991 81.71067 2.239991 0.000000       0.000000 0.01 
1 1 1 3   0  22 o 104.6015 2.362666  1532.065       68.96848 22.22475      180.0  1532.065       68.96848 1532.065       68.96848 104.6015 2.362666 104.6015 2.362666 0.000000       0.000000 0.05 
1 1 1 3   0  23 o 49.73835 2.571353  348.7638       35.51332 58.29193      180.0  348.7638       35.51332 348.7638       35.51332 49.73835 2.571353 49.73835 2.571353 0.000000       0.000000 0.06 
1 1 1 3   0  24 o 22.83399 8.690614  99.82107       52.15637 60.96692      0.0    99.82107       52.15637 99.82107       52.15637 22.83399 8.690614 22.83399 8.690614 0.000000       0.000000 0.03 
1 1 1 3   0  25 o 60.43860 2.446647  513.6882       41.15974 62.57732      180.0  513.6882       41.15974 513.6882       41.15974 60.43860 2.446647 60.43860 2.446647 0.000000       0.000000 0.09 
1 1 1 3   0  26 o 41.58894 2.757403  245.5749       31.71180 5.961996      180.0  245.5749       31.71180 245.5749       31.71180 41.58894 2.757403 41.58894 2.757403 0.000000       0.000000 0.01 
1 1 1 3   0  27 o 89.62358 2.402525  1128.299       60.06135 58.26497      0.0    1128.299       60.06135 1128.299       60.06135 89.62358 2.402525 89.62358 2.402525 0.000000       0.000000 0.18 
1 1 1 3   0  28 f 8.642468 5.078339  12.54304       20.73433 53.89330      180.0  12.54304       20.73433 12.54304       20.73433 8.642468 5.078339 8.642468 5.078339 0.000000       0.000000 0.02 
1 1 1 3   0  29 o 32.05930 2.877394  148.2599       25.27247 52.34200      0.0    148.2599       25.27247 148.2599       25.27247 32.05930 2.877394 32.05930 2.877394 0.000000       0.000000 0.07 
1 1 1 3   0  30 o 8.707661 4.895199  14.95231       18.04248 13.12953      180.0  14.95231       18.04248 14.95231       18.04248 8.707661 4.895199 8.707661 4.895199 0.000000       0.000000 0.00 
1 1 1 3   0  31 o 22.75982 3.346951  78.26963       19.93590 5.237783      0.0    78.26963       19.93590 78.26963       19.93590 22.75982 3.346951 22.75982 3.346951 0.000000       0.000000 0.01 
1 1 1 3   0  32 o 9.268222 5.745296  11.91665       29.63137 3.122877      180.0  11.91665       29.63137 11.91665       29.63137 9.268222 5.745296 9.268222 5.745296 0.000000       0.000000 0.00 
1 1 1 3   0  33 o 21.92573 3.686802  74.83736       20.66735 4.014741      180.0  74.83736       20.66735 74.83736       20.66735 21.92573 3.686802 21.92573 3.686802 0.000000       0.000000 0.00 
1 1 1 3   0  34 o 4.110537 2.949733  -25.26645      16.11033 17.47364      0.0    -25.26645      16.11033 -25.26645      16.11033 4.110537 2.949733 4.110537 2.949733 0.000000       0.000000 0.00 
1 1 1 3   1  0  o 327.7180 4.929275  15014.05       451.3299 61.44611      -111.9 15014.05       451.3299 0.000000       0.000000 327.7180 4.929275 ?        ?        ?              ?        0.24 
1 1 1 3   1  1  o 263.3193 2.852656  9688.383       209.8664 53.35333      -134.5 9596.965       293.9637 9783.411       299.7116 262.0429 4.015230 264.5748 4.054564 -2.531921      5.706275 0.16 
1 1 1 3   1  2  o 386.0667 4.696849  20834.73       506.6170 23.87913      -162.0 20769.13       618.3180 20968.73       883.6889 385.3963 5.742400 387.0511 8.171848 -1.654724      9.987705 0.12 
1 1 1 3   1  3  f 491.4836 5.127242  33771.55       704.0503 137.9816      27.4   33808.11       996.7043 33735.15       994.6538 491.5498 7.257516 491.0199 7.250401 0.5299072      10.25865 0.71 
1 1 1 3   1  4  o 209.4178 2.349369  6127.626       137.4598 53.66437      149.5  6146.079       194.9387 6109.376       193.8609 209.7125 3.327077 209.0856 3.318602 0.6268921      4.699209 0.21 
1 1 1 3   1  5  o 516.3171 6.220570  37302.77       897.3410 72.54669      -88.5  38710.02       1615.883 36675.28       1079.011 525.0286 11.01580 511.7541 7.546640 13.27457       13.35289 0.68 
1 1 1 3   1  6  o 138.0329 1.991198  2662.197       76.79053 104.6281      72.6   2627.401       93.02402 2736.629       136.0535 137.1205 2.428185 139.9179 3.480370 -2.797379      4.243708 0.48 
1 1 1 3   1  7  o 170.7065 2.320839  4072.028       110.6894 84.83949      47.0   3995.134       188.6799 4112.378       136.6807 169.0376 3.995134 171.5372 2.851925 -2.499588      4.908623 0.48 
1 1 1 3   1  8  o 460.5671 5.573398  29672.70       717.1727 124.0657      -136.0 29699.34       879.2843 29619.76       1239.560 460.6165 6.832490 459.5319 9.654748 1.084625       11.82781 0.82 
1 1 1 3   1  9  f 474.6655 5.741743  31506.30       761.4515 109.2287      -41.5  31777.74       1330.631 31374.13       928.5083 476.2142 10.00103 473.5500 7.017931 2.664154       12.21769 0.63 
1 1 1 3   1  10 o 821.1415 9.807871  94417.12       2250.109 229.2422      58.4   93919.40       2740.061 95447.80       3943.024 818.4953 11.98211 823.6041 17.13563 -5.108826      20.90934 0.87 
1 1 1 3   1  11 o 433.6813 4.560677  26287.30       552.6000 290.7485      -153.0 26046.67       773.8563 26537.68       789.3633 431.5829 6.417786 435.6272 6.485615 -4.044250      9.124208 0.79 
1 1 1 3   1  12 o 278.1642 3.034238  10811.68       235.8097 153.4601      120.7  10834.62       334.1053 10788.91       332.8689 278.4239 4.295028 277.8362 4.288186 0.5877380      6.069251 0.43 
1 1 1 3   1  13 o 252.2561 3.224345  8892.203       227.2448 66.25748      -54.5  8883.970       277.8277 8908.844       394.9941 252.1183 3.944212 252.4068 5.601170 -0.2884979     6.850541 0.20 
1 1 1 3   1  14 o 313.6040 3.383490  13745.19       296.4540 121.1072      144.9  14002.29       426.9793 13505.91       411.9244 316.4451 4.829449 310.7909 4.743932 5.654266       6.769673 0.44 
1 1 1 3   1  15 f 313.2126 3.383912  13714.03       296.1209 96.60644      -79.6  13660.10       417.1287 13768.82       420.4474 312.4869 4.777794 313.7261 4.796784 -1.239197      6.770263 0.42 
1 1 1 3   1  16 o 170.4270 2.395463  4059.595       114.0614 65.45219      1.5    4056.245       197.3771 4061.274       139.7610 170.2685 4.149078 170.4401 2.934968 -0.1716614     5.082213 0.20 
1 1 1 3   1  17 o 55.52150 1.528624  431.0881       23.68968 118.7834      159.9  427.3958       32.96021 435.0336       34.07199 55.25467 2.139101 55.74403 2.191976 -0.4893684     3.062762 0.14 
1 1 1 3   1  18 o 265.9668 3.396739  9901.540       252.4064 111.4208      -174.4 9863.704       434.6382 9920.794       310.0442 264.9333 5.871926 266.0906 4.170453 -1.157318      7.202235 0.57 
1 1 1 3   1  19 o 190.2621 2.255771  5061.962       119.9108 40.05027      -119.2 5026.343       168.4842 5098.522       170.6963 189.4980 3.182318 190.8515 3.201236 -1.353500      4.513875 0.17 
1 1 1 3   1  20 o 163.9207 2.347738  3758.214       107.5212 62.95660      -158.4 3730.744       131.4659 3813.711       186.8596 163.2697 2.882019 164.9259 4.055230 -1.656219      4.975030 0.24 
1 1 1 3   1  21 o 128.9227 1.790982  2323.771       64.51066 55.41883      -40.9  2335.604       91.50225 2312.078       90.96383 129.1979 2.534928 128.5457 2.532797 0.6521606      3.583423 0.15 
1 1 1 3   1  22 o 138.0684 1.873091  2665.760       72.25432 38.20204      108.6  2668.664       102.0609 2662.842       102.3056 138.0721 2.645712 137.9205 2.654971 0.1516876      3.748155 0.11 
1 1 1 3   1  23 o 94.50478 2.499067  1251.340       65.92667 29.05667      2.6    1219.356       91.53439 1285.814       95.03278 93.15170 3.523435 95.65387 3.562210 -2.502167      5.010382 0.06 
1 1 1 3   1  24 o 132.9058 2.202992  2472.905       81.80273 40.97827      88.0   2529.032       100.1521 2360.414       141.7867 134.3379 2.668399 129.4863 3.923756 4.851593       4.745125 0.12 
1 1 1 3   1  25 o 92.28361 2.431688  1194.709       62.64187 57.33928      -168.9 1099.999       93.87687 1270.728       84.10453 88.27314 3.815452 95.03756 3.171920 -6.764420      4.961728 0.13 
1 1 1 3   1  26 o 34.40354 2.142921  166.6413       20.49549 52.44754      -4.0   155.0622       28.99586 178.2032       28.97417 33.02234 3.182164 35.46209 2.951116 -2.439751      4.339960 0.06 
1 1 1 3   1  27 o 33.83292 2.217674  161.5109       20.84718 53.18348      -162.2 174.1665       31.77648 151.9477       27.62272 34.93730 3.294299 32.66148 3.062783 2.275826       4.498116 0.06 
1 1 1 3   1  28 o 45.00415 1.825342  284.8807       22.90370 47.42310      -118.6 314.2253       33.30661 258.5557       31.54646 47.12224 2.539222 42.70469 2.657182 4.417545       3.675360 0.08 
1 1 1 3   1  29 o 68.46731 1.801550  659.9500       34.43206 21.07408      90.2   669.3658       45.12101 646.8221       53.27774 68.76826 2.351904 67.39961 2.835626 1.368645       3.684050 0.06 
1 1 1 3   1  30 o 29.34461 2.046481  122.3813       16.67311 8.476316      70.0   118.4704       23.42815 126.3948       23.73349 28.59990 2.975439 29.57206 2.910227 -0.9721603     4.162050 0.01 
1 1 1 3   1  31 o 37.00787 2.216954  195.5968       22.81739 14.78643      -153.1 204.9242       26.36096 167.7307       45.56378 37.76718 2.512537 32.74509 5.150259 5.022095       5.730446 0.02 
1 1 1 3   1  32 o 22.27205 2.298868  71.78438       14.09960 8.545156      -58.6  81.39125       19.66685 61.62495       20.22452 23.42613 3.079345 20.05617 3.747019 3.369961       4.850002 0.01 
1 1 1 3   1  33 o 16.31743 3.107816  40.40550       13.65104 19.15951      14.0   42.93365       19.85588 38.13945       18.79847 16.36495 4.290904 15.45464 4.230787 0.9103136      6.025895 0.02 
1 1 1 3   1  34 o 23.88404 3.338784  86.90424       21.67166 29.27365      171.1  86.90424       21.67166 0.000000       0.000000 23.88404 3.338784 ?        ?        ?              ?        0.03 
1 1 1 3   2  0  o 521.6920 5.431980  38053.46       791.7410 52.61299      -47.0  37277.62       1095.142 38902.98       1145.968 516.1281 7.594550 527.2376 7.779567 -11.10950      10.87193 0.30 
1 1 1 3   2  1  o 268.5038 3.505972  10074.90       263.0084 114.5904      178.3  14030.16       428.1081 7677.074       333.3300 316.8032 4.836743 234.3364 5.091242 82.46683       7.022451 0.36 
1 1 1 3   2  2  o 720.4667 7.455875  72630.84       1500.802 173.4481      -98.2  72183.55       2108.317 73090.31       2136.880 717.6633 10.51488 722.1396 10.59127 -4.476318      14.92440 0.85 
1 1 1 3   2  3  o 315.9594 3.372892  13950.88       297.7451 76.31452      -32.0  13996.79       422.4782 13905.57       419.6860 316.4209 4.778905 315.3889 4.762853 1.031921       6.747051 0.37 
1 1 1 3   2  4  o 547.8190 5.699511  41973.39       872.3394 166.6147      86.7   42442.90       1248.509 41525.54       1219.356 550.5366 8.116983 544.5710 8.014294 5.965576       11.40677 0.85 
1 1 1 3   2  5  o 166.1891 1.958364  3858.888       90.92990 43.01049      -61.6  3885.722       129.3482 3832.670       127.8534 166.7512 2.776391 165.6092 2.763231 1.141983       3.917115 0.19 
1 1 1 3   2  6  o 256.1709 3.961020  9175.338       283.4964 179.0173      -65.8  0.000000       0.000000 9175.338       283.4964 ?        ?        256.1709 3.961020 ?              ?        0.84 
1 1 1 3   2  7  o 283.2354 3.064417  11212.42       242.4969 124.3612      171.1  11131.16       340.3494 11296.21       345.5957 282.1358 4.317736 284.2174 4.352180 -2.081604      6.130605 0.76 
1 1 1 3   2  8  o 157.3414 1.899724  3458.857       83.51115 171.5622      -174.2 3411.572       116.7126 3508.464       119.5435 156.2507 2.673530 158.4535 2.700307 -2.202835      3.799923 0.56 
1 1 1 3   2  9  o 650.2022 6.747037  59138.04       1225.667 248.2223      -92.5  58371.68       1708.962 59949.77       1758.822 645.5502 9.475267 654.1909 9.622914 -8.640686      13.50486 0.89 
1 1 1 3   2  10 o 750.1300 7.766866  78721.76       1627.771 195.5508      -33.2  77358.23       2257.998 80197.05       2348.711 743.0789 10.87622 756.5426 11.11183 -13.46368      15.54879 0.82 
1 1 1 3   2  11 o 520.4632 6.273890  37878.14       912.3002 137.3187      106.5  37643.59       1110.047 38366.27       1601.388 518.7241 7.659390 523.2787 10.95349 -4.554626      13.36582 0.60 
1 1 1 3   2  12 o 538.9875 6.493224  40630.14       977.7996 189.5764      -115.7 40504.32       1193.407 40887.11       1705.517 537.9959 7.939602 540.0459 11.30354 -2.049988      13.81330 0.74 
1 1 1 3   2  13 o 131.2703 1.743691  2407.451       63.95096 89.83063      -36.4  2507.944       93.02822 2317.411       88.05701 133.9752 2.485304 128.7859 2.447286 5.189316       3.487972 0.15 
1 1 1 3   2  14 o 47.22388 1.593339  311.9216       20.99221 86.24391      84.9   330.7501       29.54596 292.7280       29.83104 48.60473 2.181307 45.71101 2.343629 2.893719       3.201671 0.05 
1 1 1 3   2  15 o 187.8268 2.213253  4929.828       116.1447 129.0187      -139.2 4867.325       162.2913 4995.447       166.2886 186.6039 3.112889 189.0426 3.148415 -2.438675      4.427482 0.35 
1 1 1 3   2  16 o 107.0329 1.603821  1600.738       47.96056 81.32087      -123.9 1568.913       66.91571 1634.357       68.77546 105.9510 2.260539 108.1379 2.276381 -2.186836      3.208106 0.16 
1 1 1 3   2  18 o 117.4140 2.380555  1927.755       78.09243 79.58333      50.5   1927.755       78.09243 0.000000       0.000000 117.4140 2.380555 ?        ?        ?              ?        0.22 
1 1 1 3   2  19 o 152.8886 1.947139  3267.820       83.17310 85.16579      -110.9 3211.112       115.8476 3328.147       119.4859 151.5006 2.736918 154.2337 2.772850 -2.733124      3.896077 0.29 
1 1 1 3   2  20 o 147.0145 1.909431  3021.751       78.42867 59.75467      -35.3  3022.942       110.8466 3020.557       110.9833 146.9831 2.699256 146.9247 2.703658 0.5838013E-01  3.820439 0.21 
1 1 1 3   2  21 o 102.9584 1.862718  1482.148       53.58212 30.50303      -73.6  1499.186       66.71915 1451.196       89.92633 103.5239 2.306741 101.7432 3.167379 1.780739       3.918334 0.07 
1 1 1 3   2  22 f 34.22086 2.543290  164.8093       24.14247 132.2786      91.4   172.5774       28.16755 143.3054       46.86525 34.98393 2.908110 31.43343 5.538677 3.550495       6.255721 0.10 
1 1 1 3   2  23 o 51.76364 1.769844  375.1782       25.55826 9.542575      47.6   418.2930       37.20768 336.6604       35.16817 54.60592 2.445035 48.96390 2.579872 5.642017       3.554424 0.01 
1 1 1 3   2  24 o 190.6514 2.312419  5089.937       123.1735 38.71334      136.2  5100.377       174.2923 5079.520       174.0951 190.6158 3.272717 190.2248 3.275734 0.3909912      4.630455 0.17 
1 1 1 3   2  25 o 91.65688 1.698460  1175.641       43.49419 58.64818      15.0   1208.516       62.06564 1143.917       60.96915 92.81841 2.395352 90.29826 2.418863 2.520142       3.404205 0.13 
1 1 1 3   2  26 o 80.22980 2.382686  904.5129       53.34970 32.41861      -86.3  0.000000       0.000000 904.5129       53.34970 ?        ?        80.22980 2.382686 ?              ?        0.08 
1 1 1 3   2  27 o 36.21584 2.045822  184.7196       20.61615 33.16586      -146.5 170.0945       29.01286 199.6361       29.30055 34.57553 3.034107 37.52281 2.815453 -2.947277      4.139153 0.04 
1 1 1 3   2  28 o 41.73338 1.833430  245.0766       21.32542 55.40568      77.6   298.4683       31.31693 198.9128       29.12014 45.93961 2.448798 37.39818 2.807463 8.541428       3.725381 0.08 
1 1 1 3   2  29 o 24.92008 2.394187  88.63060       16.46448 34.45527      -143.5 83.38954       23.31242 93.84644       23.25627 23.84486 3.612308 25.39968 3.359482 -1.554821      4.933041 0.03 
1 1 1 3   2  30 o 29.12072 2.727721  122.1410       21.93454 11.21651      -28.5  115.7476       23.91567 156.0050       55.04074 28.22448 3.082886 31.00363 6.559228 -2.779150      7.247597 0.01 
1 1 1 3   2  31 o 6.860329 3.042730  -3.330862      11.60611 14.91888      -115.6 -3.198605      15.91676 -3.481022      16.95990 8.139125 3.588708 8.378857 3.698999 -0.2397318     5.153777 0.00 
1 1 1 3   2  32 o 33.30376 1.881214  158.1375       17.43303 10.10529      47.0   140.9727       23.50916 179.1068       25.98429 31.08855 2.734446 35.10032 2.669677 -4.011774      3.821567 0.02 
1 1 1 3   2  33 o 26.46521 2.312626  101.6333       16.92821 9.462862      129.2  106.1231       26.49403 98.53574       22.00603 26.31856 3.705546 25.66597 3.133740 0.6525879      4.852979 0.01 
1 1 1 3   2  34 o 15.84375 3.196325  38.60217       13.66020 21.73493      -51.6  28.96069       19.32145 48.23764       19.31542 13.52279 4.432671 17.34064 4.058994 -3.817854      6.010325 0.02 
1 1 1 3   3  0  o 67.96286 1.332306  645.2787       25.29801 30.69072      -110.5 674.7654       31.71888 593.7319       41.93780 69.49740 1.633573 65.14751 2.307722 4.349892       2.827391 0.03 
1 1 1 3   3  1  o 148.9384 2.524093  3099.392       105.0323 7.583079      99.9   3099.392       105.0323 0.000000       0.000000 148.9384 2.524093 ?        ?        ?              ?        0.02 
1 1 1 3   3  2  o 116.5261 2.148830  1897.098       69.95782 47.04218      71.3   1897.098       69.95782 0.000000       0.000000 116.5261 2.148830 ?        ?        ?              ?        0.08 
1 1 1 3   3  3  o 689.6865 7.144734  66564.08       1376.729 197.5950      -17.1  66928.30       1958.381 66208.20       1935.794 690.9609 10.14455 687.2485 10.08172 3.712402       14.30220 0.89 
1 1 1 3   3  4  o 283.3837 3.531993  11224.00       279.6441 31.93584      159.0  10778.46       464.3114 11477.60       350.3051 277.5725 5.987175 286.5291 4.375896 -8.956573      7.415843 0.20 
1 1 1 3   3  5  o 68.91176 1.436503  663.4568       27.65736 17.22224      53.4   656.3708       48.19794 666.9356       33.77068 68.48892 2.523134 69.06825 1.751463 -0.5793304     3.071454 0.04 
1 1 1 3   3  6  o 173.7417 2.030839  4217.870       98.58037 66.24174      -36.7  4231.894       139.7134 4203.966       139.1159 174.0094 2.873787 173.4343 2.870985 0.5750427      4.062168 0.42 
1 1 1 3   3  7  o 446.0374 9.384214  27920.11       1169.446 34.82314      56.8   27920.11       1169.446 0.000000       0.000000 446.0374 9.384214 ?        ?        ?              ?        0.46 
1 1 1 3   3  8  o 276.0900 2.999922  10652.07       231.4043 11.78782      -177.3 10651.02       327.1712 10653.12       327.3392 276.0283 4.242391 276.0554 4.244153 -0.2709961E-01 6.000893 0.08 
1 1 1 3   3  9  o 575.7010 5.990171  46346.51       963.4897 174.3781      -170.9 45983.39       1350.877 46722.49       1374.593 573.1547 8.435933 577.7314 8.516034 -4.576721      11.98699 0.80 
1 1 1 3   3  10 o 265.9611 3.360155  9884.104       249.6826 154.5520      -53.2  9703.287       424.9136 9979.464       308.5755 263.4460 5.772955 267.2220 4.133123 -3.776001      7.099980 0.40 
1 1 1 3   3  11 o 268.7257 3.395702  10090.84       254.9468 124.7394      48.7   10194.58       315.1169 9894.260       433.7800 270.0831 4.176029 266.0187 5.836420 4.064362       7.176560 0.34 
1 1 1 3   3  12 o 287.3951 3.603052  11542.52       289.3081 29.77752      125.5  11592.61       355.9123 11444.95       496.7054 287.9909 4.423371 286.0731 6.214570 1.917877       7.628046 0.10 
1 1 1 3   3  13 o 186.5388 2.193425  4861.726       114.3149 173.8291      -21.5  4937.631       163.4666 4789.075       159.9231 187.9738 3.112582 185.1248 3.091973 2.848953       4.387307 0.38 
1 1 1 3   3  14 o 243.8963 2.716458  8312.580       185.1053 205.7583      -13.8  8272.357       260.4154 8353.656       263.1631 243.2654 3.831559 244.4570 3.853113 -1.191528      5.433906 0.56 
1 1 1 3   3  15 o 136.8858 1.798402  2618.136       68.77899 176.9343      149.8  2606.620       96.69090 2629.931       97.85593 136.5697 2.534081 137.1786 2.553230 -0.6088867     3.597297 0.36 
1 1 1 3   3  16 o 110.9696 1.881718  1720.837       58.34039 90.15514      13.9   1783.297       102.3220 1690.752       71.01428 112.8800 3.247826 109.9855 2.310997 2.894516       3.986111 0.18 
1 1 1 3   3  17 o 219.4849 2.502547  6735.599       153.4609 93.51804      -64.5  6638.161       213.9528 6838.843       220.2365 217.7973 3.516046 221.0595 3.565902 -3.262146      5.007817 0.42 
1 1 1 3   3  18 o 52.61352 1.864996  387.4267       27.37151 131.8275      109.0  365.1385       47.51844 398.4940       33.48456 50.96465 3.355875 53.33819 2.252028 -2.373539      4.041476 0.16 
1 1 1 3   3  19 o 142.6580 2.656843  2847.043       105.8943 41.31810      87.7   0.000000       0.000000 2847.043       105.8943 ?        ?        142.6580 2.656843 ?              ?        0.14 
1 1 1 3   3  20 f 109.8486 1.664153  1686.735       51.07388 46.91044      41.8   1698.073       72.21968 1675.391       72.23907 110.1826 2.346021 109.4432 2.362504 0.7393570      3.329450 0.13 
1 1 1 3   3  21 o 80.33833 1.856746  902.4402       41.67601 8.280771      -133.0 896.6400       49.74749 916.0927       76.32234 80.03306 2.226964 80.78845 3.388887 -0.7553940     4.055111 0.01 
1 1 1 3   3  22 o 38.30240 2.248856  205.9655       23.95982 72.68868      -8.1   198.6641       30.91695 216.9442       37.91147 37.54369 2.971688 39.17995 3.500171 -1.636257      4.591527 0.06 
1 1 1 3   3  23 o 43.09404 1.919435  260.3013       23.05209 27.79364      121.0  278.3076       32.76547 242.6530       32.43814 44.49768 2.647500 41.52122 2.812848 2.976460       3.862819 0.03 
1 1 1 3   3  24 o 74.78646 1.884799  783.1044       39.35072 16.26644      -88.4  827.0944       50.94744 718.0547       61.95382 76.80862 2.376975 71.46722 3.110222 5.341393       3.914523 0.03 
1 1 1 3   3  25 o 102.7935 2.498331  1481.906       71.75074 51.69076      -22.9  1465.328       93.06894 1506.196       112.6552 102.0231 3.269313 103.2669 3.911700 -1.243782      5.098020 0.13 
1 1 1 3   3  26 o 48.38231 1.821171  328.4603       24.57380 66.05582      -151.5 311.0167       34.33255 346.7844       35.18845 46.96417 2.627017 49.61238 2.547156 -2.648209      3.659129 0.10 
1 1 1 3   3  27 o 54.73806 2.138154  421.5495       32.63646 20.37907      62.0   402.7599       69.75419 426.8155       36.92773 52.75827 4.784224 55.02739 2.407773 -2.269115      5.355947 0.04 
1 1 1 3   3  28 o 51.80399 1.751783  377.2052       25.31798 26.26607      101.2  370.0756       36.37910 383.9019       35.25732 51.13515 2.554459 52.11621 2.428069 -0.9810600     3.524312 0.05 
1 1 1 3   3  29 o 11.63055 4.242692  16.50177       17.91042 21.13894      -42.9  17.01659       19.18099 12.99755       50.04263 11.90803 4.382978 15.77822 6.649894 -3.870189      7.964395 0.01 
1 1 1 3   3  30 o 40.20177 1.829433  228.5850       20.49429 16.42703      -99.6  247.7859       29.68697 211.1026       28.32741 41.61682 2.565681 38.36701 2.659092 3.249805       3.695063 0.03 
1 1 1 3   3  31 f 19.53264 2.632005  55.66766       13.99824 14.01362      40.7   65.79844       19.65877 45.24791       19.93717 20.96170 3.478636 17.08323 4.205758 3.878473       5.457958 0.01 
1 1 1 3   3  32 o 26.03559 2.293721  97.88375       16.51430 1.842628      116.4  131.8089       26.12672 75.31118       21.31153 29.82272 3.184883 22.30566 3.537637 7.517059       4.760080 0.00 
1 1 1 3   3  33 o 18.77110 2.701718  52.26817       13.76148 16.30448      -79.6  50.86839       19.19771 53.74767       19.73683 17.97608 3.932134 18.48491 3.942023 -0.5088253     5.567874 0.02 
1 1 1 3   3  34 o 20.99588 2.474637  64.92712       14.23780 11.49332      23.7   53.35241       20.00183 76.81598       20.27145 18.26400 4.028178 22.42120 3.337646 -4.157204      5.231261 0.01 
1 1 1 3   4  0  o 267.8212 2.896236  10022.65       216.7153 59.67525      -93.4  9948.112       304.2392 10099.42       308.7747 266.7897 4.081645 268.8099 4.111362 -2.020172      5.793369 0.24 
1 1 1 3   4  1  o 785.8814 8.129411  86457.91       1784.953 60.51995      135.4  87007.76       2540.810 85922.13       2508.118 787.5381 11.54755 782.6315 11.47043 4.906616       16.27626 0.60 
1 1 1 3   4  2  o 276.1810 3.439004  10659.63       265.3611 76.26330      -51.1  10572.02       322.4786 10843.39       467.0081 275.0166 4.196924 278.4372 6.003249 -3.420532      7.324832 0.35 
1 1 1 3   4  3  o 226.4597 5.028105  7170.999       318.1310 64.54230      65.2   7170.999       318.1310 0.000000       0.000000 226.4597 5.028105 ?        ?        ?              ?        0.30 
1 1 1 3   4  5  o 322.0419 3.438724  14497.43       309.4001 66.04723      -7.5   14429.53       435.3909 14566.70       439.7575 321.1824 4.851954 322.7031 4.877522 -1.520721      6.879802 0.63 
1 1 1 3   4  6  o 91.07123 1.373041  1158.751       34.93620 147.9402      -73.3  1158.157       49.20054 1159.355       49.61657 91.04305 1.934249 91.08996 1.949600 -0.4691315E-01 2.746317 0.47 
1 1 1 3   4  7  o 259.1597 2.831405  9386.077       205.0125 85.50548      98.5   9343.887       288.5312 9429.096       291.3523 258.5270 3.994625 259.7021 4.015432 -1.175049      5.663985 0.55 
1 1 1 3   4  8  o 158.5699 2.200652  3513.145       97.49510 167.8545      43.7   3441.315       165.0603 3551.633       120.8240 156.9147 3.765029 159.4290 2.712533 -2.514374      4.640397 0.44 
1 1 1 3   4  9  o 115.7442 1.581845  1871.578       51.15332 96.95432      20.4   1853.503       71.89348 1890.110       72.79845 115.1801 2.234093 116.3119 2.240202 -1.131805      3.163807 0.14 
1 1 1 3   4  10 o 275.9796 3.471834  10642.99       267.6991 87.97508      -129.9 10507.24       323.3298 10938.88       477.3434 274.1945 4.220620 279.7027 6.108344 -5.508209      7.424655 0.25 
1 1 1 3   4  11 o 326.6041 3.499967  14906.11       319.3717 98.23355      19.0   14636.07       443.1064 15198.05       460.7284 323.5820 4.901318 329.7314 5.001195 -6.149445      7.002491 0.33 
1 1 1 3   4  12 o 173.6214 2.073274  4211.557       100.5705 9.754138      -111.2 4294.878       144.5073 4133.293       140.0536 175.3189 2.950192 171.9899 2.914611 3.329056       4.147118 0.02 
1 1 1 3   4  13 o 408.7056 4.982623  23355.52       568.9569 100.9514      -147.8 23164.90       690.9677 23756.92       1002.688 406.9458 6.077295 411.8246 8.714502 -4.878815      10.62432 0.47 
1 1 1 3   4  14 o 454.9727 5.526257  28960.23       702.4691 48.89663      -48.3  28588.51       1199.988 29154.03       866.4467 451.3802 9.515326 456.3175 6.796165 -4.937347      11.69313 0.30 
1 1 1 3   4  15 f 113.4677 1.634720  1798.911       51.82349 163.8728      79.2   1778.996       72.48149 1819.739       74.12510 112.8273 2.299335 114.1114 2.325013 -1.284172      3.269958 0.29 
1 1 1 3   4  16 o 277.0805 3.039525  10735.35       235.3003 56.34430      55.9   10590.33       328.0704 10888.98       337.6668 275.0724 4.268835 278.9158 4.333157 -3.843414      6.082697 0.27 
1 1 1 3   4  17 f 278.0787 3.053511  10817.45       237.2346 56.43819      -121.3 10660.64       330.5426 10984.02       340.6881 275.8681 4.288596 280.0089 4.354862 -4.140778      6.112028 0.34 
1 1 1 3   4  18 o 200.2699 2.338228  5608.491       130.8318 34.62513      29.5   5559.162       183.3755 5659.636       186.7180 199.2893 3.293416 201.0785 3.323608 -1.789200      4.678991 0.16 
1 1 1 3   4  19 o 197.5063 2.679012  5457.488       147.8314 106.8892      -74.4  5478.987       256.8856 5446.843       180.7630 197.5972 4.653160 197.2400 3.280225 0.3572235      5.693134 0.45 
1 1 1 3   4  20 o 215.3541 2.880182  6491.309       173.2942 40.34612      135.0  6554.014       213.1118 6368.916       297.7363 216.2868 3.526685 212.8965 5.005558 3.390289       6.123163 0.20 
1 1 1 3   4  21 f 95.26095 1.620866  1268.577       43.13928 78.05265      -140.6 1271.189       60.95435 1265.954       61.06210 95.32564 2.288675 95.12863 2.297469 0.1970062      3.242900 0.16 
1 1 1 3   4  22 o 116.1751 1.745130  1887.232       56.64370 91.36068      2.6    1889.947       80.07415 1884.514       80.13847 116.2027 2.466409 116.0351 2.471956 0.1676483      3.491954 0.23 
1 1 1 3   4  23 o 131.2278 1.866056  2408.893       68.41660 6.339843      145.3  2438.976       96.66792 2378.701       96.84370 131.9582 2.622014 130.3124 2.659957 1.645813       3.735014 0.02 
1 1 1 3   4  24 o 56.21563 1.973426  442.8384       30.94672 34.80652      -107.1 437.7078       49.60220 446.1083       39.59885 55.74770 3.198081 56.36803 2.520804 -0.6203270     4.072121 0.05 
1 1 1 3   4  25 o 132.3158 1.893051  2451.517       69.98174 58.99593      -89.2  2514.267       100.5897 2392.653       97.42441 133.8368 2.690092 130.5644 2.670744 3.272461       3.790709 0.20 
1 1 1 3   4  26 o 83.83575 1.687938  984.5099       39.53635 28.30925      71.1   979.1550       55.83789 989.8936       55.98809 83.45849 2.397165 83.91673 2.390446 -0.4582443     3.385355 0.08 
1 1 1 3   4  27 o 49.06592 1.768963  338.0874       24.21019 23.41259      112.0  350.5224       35.09225 326.7932       33.44394 49.82625 2.529094 48.11239 2.496535 1.713856       3.553731 0.04 
1 1 1 3   4  28 o 20.10715 6.172338  60.79618       37.99275 51.06067      -17.8  31.87323       53.17443 90.95996       54.30308 17.94471 7.119029 24.19740 7.369904 -6.252687      10.24676 0.04 
1 1 1 3   4  29 o 69.03428 2.337136  675.1230       45.01247 27.33458      150.9  0.000000       0.000000 675.1230       45.01247 ?        ?        69.03428 2.337136 ?              ?        0.08 
1 1 1 3   4  30 f 33.66376 1.964921  160.7872       18.40037 5.843852      159.8  163.1430       26.09488 158.4574       25.94983 33.64660 2.801286 33.14672 2.829115 0.4998856      3.981343 0.01 
1 1 1 3   4  31 o 29.85703 2.174527  127.5838       18.01501 15.58681      -160.9 129.0016       27.50382 126.5185       23.84109 29.52954 3.395411 29.44563 2.937113 0.8391380E-01  4.489481 0.02 
1 1 1 3   4  32 o 14.58754 3.230738  32.41378       12.81980 13.01057      35.9   37.09521       17.39641 26.85016       18.96484 15.38977 4.007172 13.31564 4.392931 2.074131       5.946030 0.01 
1 1 1 3   4  33 o 28.65343 2.902524  121.6002       22.91594 2.537979      159.0  121.6002       22.91594 0.000000       0.000000 28.65343 2.902524 ?        ?        ?              ?        0.00 
1 1 1 3   4  34 f 8.828040 3.483475  7.904008       12.66870 12.55293      -159.9 -6.711669      17.86567 22.68635       17.96724 8.082236 3.663815 12.27203 4.273533 -4.189789      5.629088 0.00 
1 1 1 3   5  0  o 508.8429 5.302429  36204.75       753.8230 135.1843      130.6  36841.28       1085.934 35612.77       1047.252 513.0398 7.576026 504.4321 7.430832 8.607666       10.61195 0.76 
1 1 1 3   5  1  o 189.5925 2.155300  5022.211       114.1668 41.06721      177.6  5060.346       162.6245 4985.154       160.3127 190.2950 3.058776 188.8763 3.037943 1.418655       4.311057 0.15 
1 1 1 3   5  2  o 463.4595 5.597789  30042.21       724.8350 116.1304      -135.3 29505.17       1232.318 30326.29       896.2699 458.7558 9.614578 465.5000 6.891414 -6.744141      11.82927 0.75 
1 1 1 3   5  3  o 87.17041 1.814593  1061.653       44.19357 56.78841      73.9   1049.773       61.87209 1074.026       63.14565 86.63732 2.558911 87.63237 2.581914 -0.9950485     3.635149 0.13 
1 1 1 3   5  4  o 189.8049 2.167588  5033.919       114.9463 123.9621      136.3  4968.554       160.5624 5102.639       164.6312 188.5452 3.048019 191.0712 3.083942 -2.526016      4.336026 0.66 
1 1 1 3   5  5  o 178.3585 2.066323  4445.071       102.9681 81.92560      -167.4 4426.684       144.9079 4463.824       146.3406 177.9669 2.914351 178.7115 2.930904 -0.7445374     4.133235 0.51 
1 1 1 3   5  6  o 176.3477 2.366946  4345.641       116.6189 78.76101      47.2   4312.894       142.0435 4413.363       204.2662 175.6687 2.894118 177.6613 4.115217 -1.992645      5.030997 0.44 
1 1 1 3   5  7  o 260.7337 2.849486  9500.038       207.5747 48.91232      -9.6   9330.813       288.0752 9682.782       299.3598 258.3581 3.990920 263.1821 4.071236 -4.824036      5.701088 0.31 
1 1 1 3   5  8  f 631.3115 7.574255  55775.98       1335.963 123.9077      24.5   54838.59       1605.803 57883.61       2407.851 625.7202 9.185466 641.8977 13.42619 -16.17755      16.26762 0.76 
1 1 1 3   5  9  f 420.3814 6.256451  24711.72       734.8223 9.592376      -54.9  24711.72       734.8223 0.000000       0.000000 420.3814 6.256451 ?        ?        ?              ?        0.05 
1 1 1 3   5  10 o 137.0905 2.013728  2625.668       77.12924 176.1241      175.3  2686.976       134.6177 2595.707       94.10709 138.6241 3.478530 136.3026 2.471197 2.321518       4.266964 0.25 
1 1 1 3   5  11 o 250.0711 3.194797  8738.355       223.2120 131.4128      18.9   9023.427       398.6307 8608.149       269.4077 254.0429 5.616333 248.1843 3.885303 5.858582       6.829258 0.34 
1 1 1 3   5  12 o 158.7567 1.949799  3521.251       86.48338 107.0727      -163.8 3655.656       125.7357 3400.572       119.1424 161.7482 2.782329 156.0036 2.733512 5.744598       3.900441 0.20 
1 1 1 3   5  13 o 289.9380 3.640935  11749.36       294.9367 89.45354      -27.5  11580.54       503.8499 11837.36       363.7740 287.7025 6.268256 290.9836 4.474581 -3.281097      7.701488 0.33 
1 1 1 3   5  14 o 82.77695 2.141433  958.0731       49.48344 98.92854      163.5  0.000000       0.000000 958.0731       49.48344 ?        ?        82.77695 2.141433 ?              ?        0.12 
1 1 1 3   5  15 o 112.0420 1.858814  1754.133       58.18725 59.62376      -91.8  1775.788       72.25104 1714.165       98.15631 112.7234 2.294136 110.6835 3.177418 2.039925       3.919061 0.12 
1 1 1 3   5  16 o 158.7014 1.969212  3519.955       87.31401 58.22905      -41.1  3480.504       121.8610 3561.575       125.1666 157.7752 2.764492 159.5999 2.807018 -1.824753      3.939767 0.17 
1 1 1 3   5  17 o 123.6358 1.713610  2136.357       59.19255 83.29095      -141.2 2110.032       82.79805 2163.876       84.65463 122.8432 2.412449 124.3996 2.435684 -1.556374      3.428187 0.24 
1 1 1 3   5  18 o 89.69647 1.537677  1124.411       38.53465 125.9231      -42.5  1105.086       53.66387 1144.983       55.36855 88.90308 2.160501 90.49256 2.189977 -1.589485      3.076323 0.26 
1 1 1 3   5  19 o 151.0797 2.240131  3191.991       94.55627 20.93827      82.7   3237.256       116.2059 3103.295       162.6660 152.1070 2.734440 148.7498 3.917487 3.357132       4.777433 0.08 
1 1 1 3   5  20 o 41.26644 1.778468  238.5120       20.45658 22.60923      -88.5  235.0885       29.10058 241.8564       28.76235 40.91090 2.558773 41.50359 2.491911 -0.5926895     3.571686 0.02 
1 1 1 3   5  21 o 149.2481 1.947733  3114.986       81.21738 27.33382      -1.1   2999.614       111.5771 3245.005       118.4480 146.3839 2.728167 152.2473 2.784628 -5.863388      3.898339 0.09 
1 1 1 3   5  22 o 111.9616 1.730784  1752.856       54.14058 47.61740      -122.8 1708.534       75.00202 1801.078       78.23281 110.4844 2.429747 113.4337 2.468517 -2.949234      3.463704 0.12 
1 1 1 3   5  23 o 70.29646 1.887599  691.7926       37.03912 104.1276      -45.9  664.8590       46.76007 737.1519       60.68222 68.86411 2.434193 72.45016 3.004379 -3.586060      3.866729 0.16 
1 1 1 3   5  24 o 45.94369 1.910207  295.9243       24.46633 29.55478      171.0  282.2682       34.40506 309.8954       34.79953 44.78032 2.763408 46.94044 2.664419 -2.160126      3.838691 0.03 
1 1 1 3   5  25 o 33.77463 2.247529  160.6194       21.08767 21.16437      -155.7 189.1656       29.62914 131.3158       30.01963 36.57415 2.923905 30.31212 3.615907 6.262026       4.650162 0.02 
1 1 1 3   5  26 o 17.89674 4.391906  47.38860       21.79347 77.14357      77.6   43.09380       23.96576 67.90965       52.38646 17.12340 4.811351 21.89676 7.303707 -4.773359      8.746040 0.05 
1 1 1 3   5  27 o 20.82615 3.979016  63.81221       22.30849 23.95067      -156.9 67.72005       24.81154 47.32286       50.96672 21.39646 4.299840 19.40229 7.144036 1.994173       8.338218 0.02 
1 1 1 3   5  28 o 84.55379 1.670515  1003.743       39.46338 10.55440      -69.5  1018.559       57.25873 990.3373       54.46530 84.91103 2.416065 83.75838 2.329715 1.152649       3.356329 0.04 
1 1 1 3   5  29 o 46.00325 2.210391  299.9123       28.32669 19.32010      147.8  370.1037       68.23135 285.2951       31.13678 49.75310 4.975206 44.77663 2.498835 4.976467       5.567482 0.04 
1 1 1 3   5  30 o 19.47165 2.903553  55.51921       15.31372 12.39026      123.6  36.64753       22.68794 71.31180       20.75469 15.52467 4.770522 21.91253 3.508425 -6.387865      5.921733 0.01 
1 1 1 3   5  31 o 38.02472 2.576077  208.5642       27.20597 15.71844      -3.7   208.5642       27.20597 0.000000       0.000000 38.02472 2.576077 ?        ?        ?              ?        0.03 
1 1 1 3   5  32 o 12.48014 3.445599  23.86391       12.40853 18.22976      -170.7 22.48512       17.20370 25.35899       17.91449 12.35543 4.185945 12.95997 4.269273 -0.6045351     5.979032 0.01 
1 1 1 3   5  33 o 14.85035 3.247417  33.92830       13.09740 11.38016      -159.5 40.76386       18.56302 27.15208       18.48228 15.96057 4.131124 13.22171 4.335419 2.738857       5.988492 0.01 
1 1 1 3   5  34 f 19.85299 3.252016  60.30865       17.41408 10.66070      52.4   39.60759       32.60563 68.56998       20.59783 15.51074 5.713576 20.97489 3.647227 -5.464147      6.778438 0.01 
1 1 1 3   6  0  o 304.9599 3.261986  12997.29       277.9301 89.82598      -62.4  12999.20       393.1594 12995.38       392.9458 304.9168 4.615051 304.8721 4.613220 0.4470825E-01  6.525373 0.53 
1 1 1 3   6  1  o 234.3990 2.985715  7678.160       195.5306 78.89103      157.9  7356.241       324.9737 7860.833       244.8000 229.3504 5.071516 237.1469 3.694733 -7.796494      6.274658 0.42 
1 1 1 3   6  2  o 346.1931 3.677647  16753.04       355.7126 179.4848      146.0  16564.22       496.8489 16951.60       509.4967 344.1301 5.167624 348.1247 5.238364 -3.994659      7.358315 0.84 
1 1 1 3   6  3  o 193.1124 2.195684  5210.942       118.4652 94.78802      -13.6  5124.906       164.8293 5302.869       170.3787 191.4870 3.080948 194.7816 3.130808 -3.294678      4.392516 0.57 
1 1 1 3   6  4  o 104.1335 1.651187  1515.069       48.03942 62.49349      133.2  1535.570       59.58049 1476.977       81.21430 104.8313 2.034240 102.7611 2.831439 2.070229       3.486428 0.26 
1 1 1 3   6  5  o 260.0122 2.835644  9448.639       205.9948 122.1277      -22.0  9185.381       282.9239 9745.646       300.5123 256.3086 3.950896 264.0022 4.074214 -7.693573      5.675280 0.76 
1 1 1 3   6  6  o 273.9972 4.201587  10496.51       321.6402 205.2382      -134.1 10496.51       321.6402 0.000000       0.000000 273.9972 4.201587 ?        ?        ?              ?        0.84 
1 1 1 3   6  7  o 260.8606 3.291521  9509.745       239.8920 65.69413      130.9  9632.778       297.1135 9279.329       406.6019 262.5160 4.050939 257.5822 5.649925 4.933807       6.952105 0.31 
1 1 1 3   6  8  o 103.3923 1.481089  1493.426       42.78386 87.82989      56.6   1485.097       59.84928 1502.131       61.18380 103.1005 2.077722 103.6898 2.111978 -0.5893784     2.962665 0.12 
1 1 1 3   6  9  o 145.9335 1.812014  2975.274       73.88008 63.80054      -159.9 3043.500       106.0715 2910.989       102.9623 147.5910 2.572336 144.3425 2.553132 3.248566       3.624279 0.10 
1 1 1 3   6  10 o 185.0819 3.044843  4786.460       157.4489 123.1152      -173.9 4786.460       157.4489 0.000000       0.000000 185.0819 3.044843 ?        ?        ?              ?        0.25 
1 1 1 3   6  11 o 556.3149 6.696441  43289.85       1040.820 64.62621      45.9   42414.88       1761.911 43758.85       1289.953 549.9751 11.46648 559.1315 8.257507 -9.156372      14.13034 0.39 
1 1 1 3   6  12 o 286.4348 3.606170  11466.30       288.5911 75.79496      12.4   12185.92       530.2750 11163.46       343.9963 295.1451 6.430648 282.5985 4.356855 12.54663       7.767588 0.27 
1 1 1 3   6  13 o 339.4495 3.640905  16105.66       345.2990 182.7413      97.1   16121.81       488.7936 16089.58       487.8607 339.5225 5.152833 339.1834 5.148140 0.3390808      7.283889 0.63 
1 1 1 3   6  14 o 70.83469 1.459121  701.0192       28.87674 107.3036      -133.9 678.9601       39.82750 725.4678       41.92926 69.67678 2.048122 72.02419 2.085863 -2.347412      2.923290 0.12 
1 1 1 3   6  15 o 107.0153 1.597755  1600.189       47.77128 46.30104      -30.6  1560.103       66.11029 1643.992       69.10686 105.6548 2.239592 108.4573 2.280612 -2.802513      3.196399 0.09 
1 1 1 3   6  16 o 170.2305 2.369312  4051.061       112.6861 60.64745      -178.4 4040.844       137.9804 4071.523       195.2668 169.9849 2.905336 170.5376 4.098240 -0.5527039     5.023599 0.20 
1 1 1 3   6  17 o 144.4473 1.862553  2916.474       75.16732 29.58201      30.6   2952.685       106.7943 2880.922       105.8178 145.2983 2.630731 143.5213 2.638952 1.777084       3.726233 0.10 
1 1 1 3   6  18 o 120.3004 1.976626  2023.233       66.43582 64.87997      -75.6  2017.525       80.15533 2035.761       118.7440 120.1095 2.388605 120.5204 3.530274 -0.4109497     4.262426 0.19 
1 1 1 3   6  19 o 108.2485 1.637823  1637.885       49.53355 45.93637      112.8  1558.046       67.58003 1730.573       72.81450 105.5470 2.291720 111.2344 2.342975 -5.687431      3.277425 0.12 
1 1 1 3   6  20 o 278.0646 3.071969  10826.77       238.6566 28.09639      82.7   10582.62       329.8086 11095.15       345.7802 274.6009 4.298820 281.1404 4.402163 -6.539520      6.152958 0.18 
1 1 1 3   6  21 o 166.3793 2.076562  3871.879       96.52840 34.43799      153.4  3882.215       136.5056 3861.542       136.5179 166.4977 2.934482 166.0526 2.942613 0.4450531      4.155738 0.13 
1 1 1 3   6  22 o 57.84929 2.027177  468.7325       32.71363 40.82299      -94.0  485.4508       61.56328 462.1544       38.61692 58.68566 3.774750 57.40966 2.412966 1.275997       4.480083 0.05 
1 1 1 3   6  23 o 101.4060 1.694871  1438.213       48.01877 8.115520      80.3   1428.877       67.35671 1447.862       68.47469 101.0175 2.386566 101.6840 2.410275 -0.6665039     3.391920 0.02 
1 1 1 3   6  24 o 119.8697 1.807087  2010.766       60.52005 28.61872      172.1  1983.438       84.92585 2038.963       86.26643 118.9481 2.555474 120.6008 2.560241 -1.652657      3.617359 0.09 
1 1 1 3   6  25 o 37.29618 2.045563  195.5106       21.23352 21.39394      129.0  204.9253       29.97631 186.0298       30.08142 38.08146 2.837836 36.24838 2.997051 1.833076       4.127424 0.02 
1 1 1 3   6  26 o 79.36578 2.348541  885.8500       52.01926 6.865854      -8.4   885.8500       52.01926 0.000000       0.000000 79.36578 2.348541 ?        ?        ?              ?        0.02 
1 1 1 3   6  27 o 74.34595 1.657102  775.1245       34.42051 1.969361      -130.4 763.6344       48.44461 786.8387       48.91470 73.61075 2.358600 74.72539 2.345842 -1.114639      3.326555 0.01 
1 1 1 3   6  28 o 19.74524 2.910700  56.47004       15.57617 35.25156      -99.3  44.69348       22.53460 67.24412       21.55415 17.23656 4.595632 21.36566 3.747380 -4.129101      5.929813 0.03 
1 1 1 3   6  29 o 53.97841 1.824365  411.0727       27.47376 28.94826      53.7   417.6558       43.80404 406.8038       35.27429 54.00072 2.914175 53.51835 2.364931 0.4823723      3.753041 0.07 
1 1 1 3   6  30 o 17.73675 3.847329  47.77864       18.51569 8.590335      -48.6  68.63534       47.70032 44.07859       20.09105 20.56904 6.970154 16.92459 4.254228 3.644445       8.165874 0.01 
1 1 1 3   6  31 o 23.46691 2.376505  79.60694       15.36679 23.61548      68.5   99.84148       22.12500 60.74910       21.35909 26.02022 3.104593 19.86378 3.987366 6.156439       5.053473 0.03 
1 1 1 3   6  32 o 19.44464 2.481181  55.36257       13.17271 9.535355      -122.6 47.74600       18.00835 64.12783       19.31864 17.52987 3.787683 20.52559 3.493810 -2.995718      5.152984 0.01 
1 1 1 3   6  33 f 26.35513 2.907862  103.2694       21.05609 10.01779      -105.0 103.2694       21.05609 0.000000       0.000000 26.35513 2.907862 ?        ?        ?              ?        0.01 
1 1 1 3   6  34 o 15.57832 3.755785  38.60854       16.15464 5.871327      55.5   51.60064       32.68665 34.40939       18.58281 17.10273 5.769986 14.54555 4.284113 2.557177       7.186540 0.00 
1 1 1 3   7  0  f 698.3278 7.236582  68305.55       1411.899 154.1110      -106.5 68507.80       2003.289 68105.91       1990.229 698.4213 10.26633 696.3831 10.22925 2.038269       14.49259 0.93 
1 1 1 3   7  1  o 441.2356 5.352485  27239.40       659.8372 148.8161      10.8   28703.09       1203.975 26611.03       788.8579 452.1731 9.530199 435.9594 6.476524 16.21371       11.52259 0.89 
1 1 1 3   7  2  o 252.7224 3.178031  8927.372       224.3947 69.45327      53.1   8847.732       384.3814 8968.545       276.3785 251.4475 5.471472 253.2665 3.905851 -1.818985      6.722550 0.58 
1 1 1 3   7  3  o 311.1414 3.328761  13532.90       289.3685 34.30051      144.9  13660.58       413.0970 13409.89       405.4673 312.4977 4.731451 309.6210 4.687212 2.876709       6.660074 0.41 
1 1 1 3   7  4  o 144.4333 1.762994  2914.705       71.14245 20.53001      116.8  2915.052       100.4225 2914.355       100.7998 144.4288 2.488664 144.4113 2.498317 0.1744080E-01  3.526335 0.12 
1 1 1 3   7  5  o 319.7513 3.416752  14291.04       305.2366 32.84516      127.7  14291.97       431.3547 14290.11       431.9855 319.6668 4.829767 319.6454 4.837154 0.2139282E-01  6.835547 0.32 
1 1 1 3   7  6  o 102.2163 2.029647  1459.800       57.96310 64.03931      -162.4 1459.800       57.96310 0.000000       0.000000 102.2163 2.029647 ?        ?        ?              ?        0.16 
1 1 1 3   7  7  o 401.2721 5.980308  22518.50       670.4607 193.0052      -52.4  22518.50       670.4607 0.000000       0.000000 401.2721 5.980308 ?        ?        ?              ?        0.76 
1 1 1 3   7  8  o 658.0995 6.827847  60575.07       1255.412 244.1295      121.9  59810.07       1750.323 61385.57       1801.630 653.5440 9.585890 662.0700 9.739818 -8.526001      13.66577 0.86 
1 1 1 3   7  9  f 216.0015 2.432319  6518.696       146.7872 175.6526      45.9   6460.009       205.4653 6579.873       209.7788 215.0110 3.420323 216.9958 3.460186 -1.984787      4.865336 0.38 
1 1 1 3   7  10 o 208.0404 2.366311  6047.056       137.5404 139.0026      32.2   6108.110       196.0184 5987.844       193.0388 209.0716 3.355761 207.0034 3.337769 2.068176       4.733058 0.31 
1 1 1 3   7  11 o 117.3921 1.894735  1925.338       62.14384 24.16957      -7.1   1751.786       101.3072 2030.040       78.68729 111.9172 3.243328 120.5383 2.336516 -8.621071      3.997310 0.03 
1 1 1 3   7  12 o 289.4235 4.460090  11710.36       360.6519 71.86714      58.2   0.000000       0.000000 11710.36       360.6519 ?        ?        289.4235 4.460090 ?              ?        0.27 
1 1 1 3   7  13 o 220.0618 2.492768  6767.121       153.2630 112.6933      -163.2 6699.799       214.3298 6837.567       219.2471 218.9315 3.503996 221.1693 3.548119 -2.237793      4.986696 0.34 
1 1 1 3   7  14 o 49.24729 2.210315  339.6021       30.33466 32.54234      -161.9 0.000000       0.000000 339.6021       30.33466 ?        ?        49.24729 2.210315 ?              ?        0.03 
1 1 1 3   7  15 o 116.7492 1.653134  1904.627       53.92286 70.78250      126.1  1877.122       74.90736 1934.210       77.68537 115.8876 2.313538 117.6352 2.363693 -1.747612      3.307492 0.16 
1 1 1 3   7  16 o 90.27388 1.518809  1138.808       38.30683 9.706886      115.3  1148.279       53.48474 1128.832       54.89068 90.63434 2.112158 89.86150 2.186322 0.7728348      3.039936 0.02 
1 1 1 3   7  17 o 123.5140 1.954441  2132.638       67.44499 32.03349      35.0   2089.150       81.82117 2224.824       119.1278 122.2267 2.396010 126.0219 3.386491 -3.795204      4.148396 0.10 
1 1 1 3   7  18 o 50.97678 1.560153  363.5374       22.19418 70.34084      -149.1 345.5564       30.25383 384.4904       32.65854 49.66345 2.185736 52.38838 2.236410 -2.724930      3.127135 0.09 
1 1 1 3   7  19 o 75.11104 1.517017  788.5338       31.83502 51.31445      21.7   765.3115       43.89117 814.3123       46.24395 73.94725 2.126648 76.27673 2.172173 -2.329483      3.039896 0.10 
1 1 1 3   7  20 o 23.08340 2.692139  75.58394       17.03679 61.94825      145.8  76.38602       24.22024 74.79839       23.96904 23.02356 3.904630 22.77693 3.907165 0.2466278      5.523774 0.03 
1 1 1 3   7  21 o 52.88444 1.669909  391.4137       24.64261 89.50256      -167.9 396.0608       34.83070 386.7564       34.86916 53.15007 2.351386 52.51825 2.382611 0.6318207      3.347514 0.11 
1 1 1 3   7  22 f 56.95225 1.703245  453.9960       27.07138 25.65420      104.2  472.3338       37.74108 434.5621       38.85255 58.04341 2.332038 55.65440 2.505094 2.389008       3.422557 0.03 
1 1 1 3   7  23 o 80.34521 1.934157  903.2605       43.41727 45.88569      -179.5 878.4712       76.23789 915.1595       52.81950 79.01798 3.461699 80.80816 2.341999 -1.790176      4.179512 0.09 
1 1 1 3   7  24 o 39.50570 2.033028  219.1205       22.36406 32.14204      92.7   221.2168       31.50448 216.9910       31.75210 39.59731 2.867129 39.20812 2.919537 0.3891830      4.091959 0.03 
1 1 1 3   7  25 o 77.51265 2.001018  842.6498       43.29833 6.689508      38.3   825.7672       50.08342 892.6031       86.15025 76.67577 2.340636 79.34648 3.898067 -2.670715      4.546813 0.02 
1 1 1 3   7  26 o 33.77373 2.066161  160.7124       19.40308 58.71535      -34.7  152.4165       27.60537 168.8126       27.27776 32.71945 3.055107 34.48724 2.856599 -1.767796      4.182564 0.07 
1 1 1 3   7  27 o 41.92496 1.969974  247.5155       23.01059 30.05978      176.5  264.0378       31.34767 228.2115       33.88389 43.17722 2.610801 40.02631 3.052996 3.150902       4.017097 0.05 
1 1 1 3   7  28 o 37.59597 2.066170  199.7792       21.61947 30.59981      51.9   207.7775       34.49347 194.6041       27.74558 38.01426 3.279769 36.95055 2.706355 1.063717       4.252204 0.05 
1 1 1 3   7  29 o 32.38318 1.996026  148.6948       17.97136 23.75425      -49.2  174.5416       27.09796 128.4003       24.01167 34.85413 2.806439 29.82644 2.918764 5.027697       4.049109 0.03 
1 1 1 3   7  30 o 29.09963 2.053802  120.6859       16.59045 6.957031      167.9  107.6927       23.51219 133.5696       23.41299 27.11021 3.163591 30.37501 2.790001 -3.264799      4.218105 0.01 
1 1 1 3   7  31 o 33.87907 5.040172  181.8053       46.25684 9.346210      -114.5 181.8053       46.25684 0.000000       0.000000 33.87907 5.040172 ?        ?        ?              ?        0.02 
1 1 1 3   7  32 f 8.255905 3.505848  2.025449       14.08347 25.04620      97.4   2.034137       16.12917 1.997567       28.89389 8.751349 3.735210 11.19391 4.888197 -2.442559      6.151932 0.01 
1 1 1 3   7  33 o 17.37745 3.491095  46.85411       16.36064 9.401191      -18.9  46.61627       31.78984 46.93980       19.08168 16.55689 5.688415 17.13045 4.050982 -0.5735569     6.983446 0.01 
1 1 1 3   7  34 o 18.48637 4.022449  54.90963       20.18372 1.888353      85.0   48.52599       31.74892 59.23952       26.14769 16.64964 5.685799 18.65376 4.939775 -2.004118      7.531912 0.00 
1 1 1 3   8  0  o 304.4591 2.913109  12955.86       247.7972 107.6787      142.8  13172.07       398.5381 12819.59       316.3894 306.8648 4.648490 302.8024 3.739830 4.062408       5.966137 0.80 
1 1 1 3   8  2  o 207.6554 2.683471  6026.423       155.6865 104.0695      17.6   5912.493       263.8348 6087.288       192.8396 205.5954 4.593120 208.6774 3.307577 -3.082031      5.660108 0.67 
1 1 1 3   8  3  o 507.0716 5.291031  35977.64       749.5842 232.0932      -160.8 35909.99       1057.909 36045.85       1062.249 506.1799 7.480532 507.1329 7.497107 -0.9529419     10.59080 0.94 
1 1 1 3   8  4  o 299.3481 3.709088  12526.76       310.2091 192.4936      35.4   12217.81       370.4726 13251.55       567.4291 295.5856 4.486028 307.6524 6.601468 -12.06680      7.981468 0.85 
1 1 1 3   8  5  o 105.1289 1.694116  1544.105       49.75951 35.79034      132.4  1589.573       61.42516 1457.307       84.86828 106.6625 2.061217 102.0753 2.979055 4.587151       3.622621 0.09 
1 1 1 3   8  6  o 176.5777 2.055707  4356.248       101.4163 108.3970      -38.5  4256.368       140.1702 4465.973       146.9162 174.5302 2.874579 178.7747 2.941391 -4.244583      4.112783 0.31 
1 1 1 3   8  7  o 164.0317 3.875217  3760.239       177.5966 27.38765      -17.7  0.000000       0.000000 3760.239       177.5966 ?        ?        164.0317 3.875217 ?              ?        0.06 
1 1 1 3   8  8  o 295.1809 3.185473  12175.07       262.7078 87.41181      -10.8  12378.14       377.1521 11983.69       366.1423 297.5921 4.536118 292.8141 4.475556 4.778015       6.372360 0.28 
1 1 1 3   8  9  o 448.5534 5.439590  28129.32       681.6965 152.6230      -65.1  27955.73       828.5585 28493.02       1199.318 447.0795 6.633269 451.0695 9.516564 -3.989960      11.60023 0.62 
1 1 1 3   8  10 o 411.8626 4.344616  23709.93       499.9362 203.4933      -144.1 23302.30       693.7650 24150.25       721.0579 408.1965 6.083202 415.5474 6.210674 -7.350891      8.693550 0.70 
1 1 1 3   8  12 f 374.3604 3.983135  19590.80       416.6062 102.2336      142.8  19605.65       589.0131 19575.94       589.3272 374.3767 5.631257 374.0923 5.638543 0.2844543      7.968954 0.46 
1 1 1 3   8  13 o 379.9066 4.035083  20181.47       428.2922 110.3756      59.3   19526.84       584.6320 20939.76       629.2157 373.5275 5.602078 386.7765 5.822757 -13.24899      8.080085 0.55 
1 1 1 3   8  14 o 143.4696 2.117877  2876.496       84.89291 63.55744      160.9  2641.143       136.0891 3026.419       108.6169 137.3827 3.548495 147.1455 2.642042 -9.762802      4.424048 0.17 
1 1 1 3   8  15 o 71.31810 1.698349  710.7709       33.84055 88.26385      -7.8   663.6503       39.14309 850.2073       67.33455 68.87832 2.036286 77.90786 3.099656 -9.029541      3.708683 0.12 
1 1 1 3   8  16 o 243.0362 2.718158  8261.262       184.5680 78.92220      -56.9  8138.939       257.0162 8391.513       265.2141 241.0893 3.815678 244.7920 3.877828 -3.702698      5.440308 0.43 
1 1 1 3   8  17 o 139.3480 1.824394  2714.320       71.02811 42.72691      -101.8 2686.943       99.13041 2743.202       101.8215 138.6004 2.559950 140.0409 2.602397 -1.440536      3.650455 0.15 
1 1 1 3   8  18 o 85.99716 1.718201  1033.784       41.28277 86.39661      162.5  1010.598       50.52983 1080.329       71.59187 84.98597 2.129767 87.80979 2.922236 -2.823822      3.615988 0.18 
1 1 1 3   8  19 o 128.5749 2.521951  2312.966       90.59491 16.90131      -28.5  0.000000       0.000000 2312.966       90.59491 ?        ?        128.5749 2.521951 ?              ?        0.05 
1 1 1 3   8  20 o 157.7308 1.999566  3479.330       88.11768 62.86108      -20.8  3559.418       126.3486 3403.487       122.9551 159.4464 2.836253 155.9164 2.822565 3.529984       4.001400 0.22 
1 1 1 3   8  21 o 37.93069 1.909295  201.7298       20.16860 98.70995      47.0   239.0892       28.79666 165.7590       28.25644 41.25239 2.510400 34.26914 2.980860 6.983250       3.897132 0.09 
1 1 1 3   8  22 o 100.9047 1.671324  1423.910       47.11757 59.85920      -171.7 1401.409       65.72997 1447.693       67.57700 100.0503 2.351442 101.6864 2.378620 -1.636154      3.344714 0.14 
1 1 1 3   8  23 o 71.48731 1.644080  714.8295       32.83695 44.65066      146.7  780.7952       47.47042 654.3036       45.47100 74.63390 2.279215 68.30357 2.386426 6.330330       3.299977 0.08 
1 1 1 3   8  24 o 93.77414 2.559740  1234.463       67.00131 51.68485      17.3   1163.020       89.37986 1326.110       101.2313 90.81653 3.529324 96.92818 3.745173 -6.111656      5.146110 0.13 
1 1 1 3   8  25 o 89.77082 1.663149  1128.637       41.71356 40.46533      -124.3 1089.946       58.14681 1169.662       59.87489 88.07331 2.365179 91.24265 2.350703 -3.169342      3.334648 0.12 
1 1 1 3   8  26 o 118.4259 1.802263  1967.036       59.63150 19.10521      -134.7 1973.546       84.55370 1960.594       84.11138 118.3828 2.556426 117.9955 2.551399 0.3872452      3.611780 0.08 
1 1 1 3   8  27 o 46.65297 1.945605  306.4418       25.30407 33.80502      48.3   305.7462       40.91993 306.8724       32.19843 46.29893 3.182756 46.57172 2.483562 -0.2727890     4.037080 0.06 
1 1 1 3   8  28 o 32.82973 2.141983  152.7276       19.53962 41.83299      -118.9 176.1944       26.82292 126.1943       28.52163 35.11576 2.756036 29.45510 3.536431 5.660664       4.483533 0.06 
1 1 1 3   8  29 o 11.26333 3.645900  18.07147       13.09254 16.77990      110.1  17.66622       19.34271 18.41413       17.78633 11.95012 4.400909 11.87320 4.241576 0.7692432E-01  6.112198 0.01 
1 1 1 3   8  30 o 37.67615 1.969205  201.8066       20.65656 20.10630      47.1   198.9928       32.37415 203.7388       26.82709 36.90836 3.170200 37.63001 2.567065 -0.7216568     4.079215 0.04 
1 1 1 3   8  31 o 40.99043 2.135132  240.6648       24.36791 17.22456      -70.6  274.9345       29.24508 162.8418       44.07092 43.67567 2.405932 31.86931 5.123181 11.80637       5.659991 0.04 
1 1 1 3   8  32 o 20.18287 5.813138  70.90790       34.55644 2.906606      173.5  70.90790       34.55644 0.000000       0.000000 20.18287 5.813138 ?        ?        ?              ?        0.00 
1 1 1 3   8  33 o 34.55053 4.226259  188.8904       39.94806 5.999856      56.9   188.8904       39.94806 0.000000       0.000000 34.55053 4.226259 ?        ?        ?              ?        0.01 
1 1 1 3   9  0  o 70.45635 1.706611  693.5831       33.59430 69.45949      -128.6 693.5831       33.59430 0.000000       0.000000 70.45635 1.706611 ?        ?        ?              ?        0.19 
1 1 1 3   9  1  o 427.7860 5.184539  25604.60       619.6516 150.2984      -46.6  25895.80       1085.399 25463.80       754.7326 429.5218 9.044684 426.4428 6.334633 3.078979       11.04237 0.89 
1 1 1 3   9  2  o 198.0121 2.239776  5478.755       123.9102 54.03114      -27.0  5554.466       177.2704 5406.423       173.2691 199.3480 3.182831 196.6745 3.153278 2.673553       4.480355 0.34 
1 1 1 3   9  3  o 495.7401 7.333587  34419.37       1015.737 126.5187      97.8   35654.47       1488.753 33343.71       1389.334 503.8601 10.57552 487.3485 10.20366 16.51157       14.69545 0.85 
1 1 1 3   9  4  o 253.8674 2.773733  9005.926       196.7353 182.3895      -35.2  9074.938       280.3507 8938.967       276.1483 254.7984 3.938168 252.8835 3.908509 1.914871       5.548478 0.73 
1 1 1 3   9  5  o 562.4360 5.850293  44240.15       919.3090 160.0685      116.0  43918.31       1289.698 44572.59       1310.756 560.0758 8.241961 564.2210 8.314990 -4.145203      11.70765 0.81 
1 1 1 3   9  6  o 276.7029 4.257288  10701.14       329.1225 52.28960      -87.9  0.000000       0.000000 10701.14       329.1225 ?        ?        276.7029 4.257288 ?              ?        0.20 
1 1 1 3   9  8  o 193.6030 3.139250  5237.468       169.8043 83.37372      -129.4 5207.807       240.3870 5267.008       239.8930 193.0276 4.457389 194.1225 4.423141 -1.094849      6.279531 0.19 
1 1 1 3   9  10 o 46.37925 1.425555  300.7928       18.45027 50.33993      -10.4  297.5301       24.72772 304.8905       27.71175 46.10744 1.923789 46.66561 2.131101 -0.5581627     2.870985 0.03 
1 1 1 3   9  11 o 265.8837 2.916393  9878.894       216.6450 83.70699      -179.7 9872.168       305.5371 9885.693       307.2345 265.7495 4.115103 265.9307 4.135145 -0.1811218     5.833823 0.30 
1 1 1 3   9  12 o 286.0860 3.111886  11438.99       248.7317 151.6830      -12.3  11377.87       349.3262 11501.85       354.2449 285.2517 4.383208 286.7992 4.420942 -1.547546      6.225531 0.54 
1 1 1 3   9  13 f 73.11283 1.685361  746.8900       34.42686 37.93623      -109.9 773.0547       59.95697 734.0206       42.04961 74.31146 2.893368 72.44652 2.079616 1.864944       3.563199 0.05 
1 1 1 3   9  14 o 321.5555 4.006358  14467.42       359.9287 9.206151      177.1  14044.67       426.4379 15514.57       671.1490 316.7090 4.819307 332.3879 7.227081 -15.67896      8.686565 0.06 
1 1 1 3   9  15 o 149.4290 2.175820  3121.319       90.83818 17.64910      -26.2  2937.149       147.8944 3232.887       115.1099 144.8199 3.658140 152.0483 2.709695 -7.228394      4.552410 0.06 
1 1 1 3   9  16 o 150.4165 1.903187  3162.698       79.98119 76.07098      -78.4  3137.695       111.5845 3189.116       114.7008 149.7734 2.666603 150.9918 2.718958 -1.218414      3.808346 0.28 
1 1 1 3   9  17 o 137.9070 1.813165  2658.549       69.86095 110.5922      123.4  2586.196       96.17694 2739.365       101.6464 135.9742 2.531649 139.9379 2.599835 -3.963669      3.628828 0.37 
1 1 1 3   9  18 o 181.2152 2.515024  4594.154       127.3349 50.02965      81.6   4461.106       214.5015 4666.554       158.2317 178.3203 4.305452 182.5679 3.102119 -4.247589      5.306605 0.23 
1 1 1 3   9  19 o 187.1025 2.559058  4898.627       133.7737 93.66370      -3.8   4820.032       162.0933 5066.487       236.8881 185.5181 3.127289 189.9537 4.463595 -4.435577      5.450102 0.40 
1 1 1 3   9  20 o 96.61108 1.604362  1304.866       43.30520 19.47394      -177.7 1268.942       59.49639 1345.342       63.15261 95.23768 2.235996 98.05826 2.305135 -2.820580      3.211437 0.05 
1 1 1 3   9  21 o 58.27595 1.616302  475.2112       26.29076 53.91862      96.8   477.4719       36.50559 472.7751       37.89480 58.36947 2.242702 58.07294 2.340376 0.2965355      3.241461 0.08 
1 1 1 3   9  22 o 46.48871 1.814527  302.7838       23.52269 29.82987      41.1   279.3086       32.42690 328.8569       34.17403 44.57502 2.615263 48.38803 2.536687 -3.813011      3.643403 0.03 
1 1 1 3   9  23 o 61.96522 2.027763  538.1180       35.05830 73.00755      -84.9  538.9264       40.44727 535.6765       70.29714 61.97875 2.340002 61.51707 4.113716 0.4616776      4.732681 0.12 
1 1 1 3   9  24 o 37.17556 2.001351  194.1715       20.71036 37.46776      95.9   179.5096       29.45152 208.5141       29.12889 35.61061 2.987695 38.43682 2.730248 -2.826206      4.047293 0.04 
1 1 1 3   9  25 o 37.17284 2.436167  195.0160       25.16192 36.07612      -157.2 227.4476       54.58929 186.2669       28.35351 39.54460 5.056473 36.26210 2.820787 3.282505       5.790056 0.05 
1 1 1 3   9  26 o 56.97325 1.843336  455.9894       29.30316 34.19248      -11.1  468.4543       48.70499 448.9175       36.68568 57.47325 3.044026 56.43470 2.331718 1.038551       3.834450 0.08 
1 1 1 3   9  27 o 51.96453 1.701519  379.5598       24.66997 43.84259      145.6  396.4365       35.82619 364.3410       34.02098 52.94107 2.428597 50.75414 2.406040 2.186939       3.418642 0.09 
1 1 1 3   9  28 o 44.56496 1.720766  279.8500       21.38500 27.20685      -107.9 308.6890       31.29534 254.5883       29.29008 46.61873 2.410939 42.30181 2.489285 4.316921       3.465425 0.05 
1 1 1 3   9  29 o 23.51630 2.589765  79.84979       16.73394 19.55156      -16.7  59.72308       21.46563 111.0311       26.71804 19.84213 4.010189 27.41881 3.572632 -7.576679      5.370783 0.02 
1 1 1 3   9  30 o 24.73555 2.934926  89.64920       19.88802 9.070317      3.6    97.11769       22.84226 66.24818       40.43338 25.62186 3.264999 19.93436 6.403085 5.687504       7.187469 0.01 
1 1 1 3   9  31 o 13.23813 3.557498  27.02583       13.43810 24.71330      -109.2 38.11684       18.96217 15.83562       19.04679 15.51989 4.249377 11.36928 4.329359 4.150616       6.066346 0.02 
1 1 1 3   9  32 o 10.28662 3.889002  13.13514       15.30258 21.93220      80.3   -0.2270657     29.56602 18.02438       17.88440 11.01668 4.872781 11.48846 4.231608 -0.4717789     6.453720 0.01 
1 1 1 3   9  33 o 19.34880 3.265656  57.47757       17.02595 13.85300      -99.1  49.92008       34.03496 60.00008       19.66314 16.83642 5.880561 19.51817 3.741937 -2.681746      6.970157 0.01 
1 1 1 3   10 0  o 389.9502 3.675066  21256.26       400.3918 110.0872      -117.5 21514.98       641.3735 21091.04       512.5298 392.1165 5.854435 388.3479 4.723755 3.768616       7.522518 0.78 
1 1 1 3   10 1  o 102.4599 1.268731  1466.631       36.31903 96.24249      94.0   1435.198       56.79025 1488.384       47.24323 101.3504 2.005569 103.2144 1.638281 -1.864037      2.589647 0.27 
1 1 1 3   10 2  o 157.5225 2.172926  3466.980       95.63094 125.6453      -69.1  3391.433       114.4401 3641.836       174.1039 155.7897 2.629230 161.4118 3.860669 -5.622055      4.670933 0.44 
1 1 1 3   10 3  o 356.3225 4.355686  17748.72       433.6213 161.2038      74.5   17818.38       533.6417 17613.35       743.9504 356.9583 5.350832 354.7200 7.506673 2.238373       9.218544 0.73 
1 1 1 3   10 4  o 365.0946 3.865403  18629.35       394.2857 100.2301      -70.2  18579.89       556.0466 18679.36       559.1750 364.5237 5.459773 365.4972 5.475866 -0.9735413     7.732673 0.50 
1 1 1 3   10 5  o 242.1473 3.070405  8193.251       207.7238 107.0190      -131.9 8162.143       356.5928 8209.229       255.5613 241.6239 5.282286 242.3667 3.774082 -0.7428589     6.492013 0.32 
1 1 1 3   10 6  o 204.0053 3.270077  5815.536       186.3848 258.4992      -168.5 0.000000       0.000000 5815.536       186.3848 ?        ?        204.0053 3.270077 ?              ?        0.53 
1 1 1 3   10 7  o 195.4218 2.589263  5335.900       141.3709 143.8978      22.6   5297.563       244.1743 5355.231       173.3879 194.6823 4.489135 195.7664 3.170076 -1.084106      5.495609 0.32 
1 1 1 3   10 8  o 421.1254 4.433565  24788.88       521.6454 116.3788      -79.5  25009.72       744.3298 24575.71       731.2795 422.8717 6.300079 419.1908 6.243971 3.680878       8.870071 0.51 
1 1 1 3   10 9  o 430.8437 4.533113  25948.38       545.6663 102.1777      67.2   25282.57       750.0161 26697.12       795.3555 425.1469 6.314236 436.8600 6.516407 -11.71317      9.073761 0.49 
1 1 1 3   10 10 o 259.9189 4.027247  9443.206       292.4536 60.67996      -168.8 9443.206       292.4536 0.000000       0.000000 259.9189 4.027247 ?        ?        ?              ?        0.22 
1 1 1 3   10 11 o 475.5547 7.058551  31665.22       937.8359 75.14811      80.2   31665.22       937.8359 0.000000       0.000000 475.5547 7.058551 ?        ?        ?              ?        0.46 
1 1 1 3   10 12 o 131.6275 1.733707  2420.787       63.75777 164.6796      8.3    2418.977       89.00611 2422.695       91.37476 131.5664 2.421386 131.6662 2.483940 -0.9979248E-01 3.468871 0.34 
1 1 1 3   10 13 o 66.66767 1.639628  621.0316       30.54016 91.54514      -156.7 599.8120       35.54930 680.8152       59.66980 65.48682 1.945127 69.71481 3.071042 -4.227989      3.635219 0.12 
1 1 1 3   10 14 o 71.72714 1.427876  718.8789       28.61441 101.6127      -90.2  706.0328       38.99353 733.8682       42.12096 71.04832 1.966281 72.43100 2.083601 -1.382683      2.864901 0.15 
1 1 1 3   10 15 o 126.9040 1.715201  2250.827       60.81366 43.89346      32.8   2232.795       84.79337 2269.925       87.26697 126.3652 2.401726 127.4090 2.451539 -1.043808      3.431957 0.14 
1 1 1 3   10 16 o 116.5856 1.907190  1900.122       62.12262 89.83086      153.7  1844.599       102.9527 1931.914       77.90341 114.7494 3.214432 117.5339 2.372370 -2.784500      3.995086 0.27 
1 1 1 3   10 17 o 321.0998 4.021801  14454.62       360.8042 83.73815      11.1   13769.08       594.2490 14854.90       454.0818 312.3589 6.809319 325.2012 4.997712 -12.84225      8.446535 0.57 
1 1 1 3   10 18 o 14.39600 3.968996  29.94784       16.47753 14.60306      65.9   16.18297       28.00017 37.24009       20.38007 13.47407 5.218647 16.04238 4.410574 -2.568307      6.832821 0.01 
1 1 1 3   10 19 o 53.29254 1.588388  397.3754       23.62375 22.62878      32.8   397.0616       32.64165 397.7205       34.23320 53.23288 2.199469 53.26913 2.305636 -0.3625870E-01 3.186475 0.03 
1 1 1 3   10 20 o 168.3880 2.378050  3968.111       111.8775 58.65857      -114.5 3944.974       137.0975 4014.231       193.5630 167.8192 2.923997 169.0649 4.097868 -1.245728      5.034112 0.23 
1 1 1 3   10 21 o 149.9943 2.219509  3148.791       93.01277 82.16386      -150.5 3096.994       113.2625 3256.073       163.0031 148.6847 2.726520 152.1979 3.836390 -3.513168      4.706570 0.29 
1 1 1 3   10 22 o 33.40432 2.639879  157.3333       24.43740 49.00344      12.8   168.0488       27.60366 118.4981       52.55028 34.49954 2.890342 28.28407 6.745132 6.215469       7.338316 0.04 
1 1 1 3   10 23 o 65.81291 1.656183  606.4173       30.42881 1.899798      145.5  608.5137       42.33159 604.1760       43.77013 65.85820 2.304165 65.61184 2.391730 0.2463608      3.321076 0.00 
1 1 1 3   10 24 o 95.13510 1.658074  1267.156       44.07127 22.77470      168.5  1268.664       61.91397 1265.607       62.74676 95.08852 2.330503 94.96773 2.364855 0.1207962      3.320208 0.07 
1 1 1 3   10 25 o 82.66718 1.849717  958.3378       42.72176 35.02016      122.5  1030.867       73.70803 921.6454       52.42606 85.38963 3.094694 80.94742 2.320501 4.442215       3.868056 0.10 
1 1 1 3   10 26 o 30.23446 2.558087  129.8221       21.40609 4.175380      -142.7 174.8349       47.34081 118.2537       23.99969 34.40418 5.077494 28.74762 3.033786 5.656561       5.914795 0.01 
1 1 1 3   10 27 o 41.54000 1.791055  243.0292       20.73789 20.02623      0.2    243.4841       29.94281 242.6098       28.74921 41.39327 2.602287 41.34544 2.500474 0.4783630E-01  3.608915 0.04 
1 1 1 3   10 28 o 23.24749 2.447963  77.52929       15.66144 28.05559      -176.9 82.61181       22.67247 72.89079       21.65948 23.68730 3.533826 22.19570 3.617213 1.491602       5.056892 0.03 
1 1 1 3   10 29 o 33.08100 2.449375  156.9255       22.47776 48.26418      -10.8  169.9450       25.39863 109.8853       48.27766 34.35221 2.667218 25.61806 6.677967 8.734156       7.190917 0.08 
1 1 1 3   10 30 o 49.02479 1.840854  341.3777       25.16945 40.10995      -158.3 292.1436       30.90902 438.2807       43.36317 45.05048 2.465092 54.95273 2.833938 -9.902256      3.756047 0.10 
1 1 1 3   10 31 o 25.66622 3.076512  98.03033       21.62222 3.469577      72.7   98.03033       21.62222 0.000000       0.000000 25.66622 3.076512 ?        ?        ?              ?        0.00 
1 1 1 3   10 32 o 27.22260 2.815525  109.8973       21.10540 15.13067      34.4   0.000000       0.000000 109.8973       21.10540 ?        ?        27.22260 2.815525 ?              ?        0.02 
1 1 1 3   10 33 o 32.58168 2.703194  157.2683       24.38586 10.04622      146.2  63.32632       34.54730 250.5553       34.42664 18.60765 5.912500 40.87687 3.036115 -22.26922      6.646477 0.02 
1 1 1 3   11 0  f 676.0302 9.923926  64072.61       1874.392 322.7385      123.6  0.000000       0.000000 64072.61       1874.392 ?        ?        676.0302 9.923926 ?              ?        0.94 
1 1 1 3   11 1  o 264.7321 3.332707  9794.023       246.4986 181.5218      121.4  9452.896       290.8440 10663.88       464.4351 260.0588 4.002928 276.1179 6.020320 -16.05911      7.229640 0.64 
1 1 1 3   11 2  o 664.8078 6.161304  61816.51       1144.405 153.3249      -131.6 62604.38       1834.567 61314.63       1464.213 668.4009 9.823939 661.8399 7.918458 6.561035       12.61791 0.83 
1 1 1 3   11 3  o 230.4467 2.550308  7420.031       164.2003 133.8352      113.8  7398.132       231.2607 7442.294       233.1797 230.0843 3.597528 230.7695 3.616608 -0.6852264     5.101182 0.41 
1 1 1 3   11 5  o 450.6140 4.721306  28383.01       594.3984 209.5328      -91.1  28910.17       856.6212 27893.51       825.4572 454.6333 6.743988 446.5785 6.615854 8.054779       9.447269 0.74 
1 1 1 3   11 6  o 403.0569 6.010697  22717.61       676.8649 35.68812      148.5  0.000000       0.000000 22717.61       676.8649 ?        ?        403.0569 6.010697 ?              ?        0.18 
1 1 1 3   11 7  o 553.3817 5.760049  42822.12       890.5571 92.83088      -102.1 42799.97       1258.641 42844.33       1260.237 552.9599 8.146995 553.2455 8.153111 -0.2856445     11.52592 0.54 
1 1 1 3   11 8  o 175.1655 2.067468  4286.857       101.1808 79.39140      -123.8 4321.295       143.2823 4252.602       142.9011 175.8555 2.916257 174.4519 2.931901 1.403595       4.135287 0.18 
1 1 1 3   11 9  o 230.4510 2.573529  7420.706       165.6985 60.47689      57.0   7168.086       226.0417 7714.118       243.6094 226.4686 3.572479 234.9316 3.711434 -8.462952      5.151441 0.20 
1 1 1 3   11 10 o 225.7889 2.532138  7123.770       159.7353 212.7731      -95.9  7174.399       226.6599 7073.814       225.1473 226.5576 3.580842 224.9638 3.582146 1.593796       5.064998 0.57 
1 1 1 3   11 11 o 249.9348 3.178206  8731.549       221.9319 129.1405      54.2   8609.297       268.2603 8996.691       395.0655 248.1436 3.869390 253.5455 5.577023 -5.401840      6.787884 0.46 
1 1 1 3   11 12 o 124.3970 3.533080  2165.623       122.6688 187.1099      -170.7 0.000000       0.000000 2165.623       122.6688 ?        ?        124.3970 3.533080 ?              ?        0.40 
1 1 1 3   11 13 o 34.55237 2.590708  167.8349       24.82752 57.61581      -153.0 0.000000       0.000000 167.8349       24.82752 ?        ?        34.55237 2.590708 ?              ?        0.04 
1 1 1 3   11 14 f 300.7221 3.781308  12659.97       317.7008 59.49486      -31.8  11874.64       515.6003 13140.63       403.3742 290.6861 6.348602 306.1978 4.715147 -15.51175      7.908057 0.41 
1 1 1 3   11 15 o 191.4693 2.241558  5126.147       119.9112 52.91673      32.5   5042.470       166.1610 5217.085       173.2194 189.8143 3.133209 193.0639 3.211328 -3.249542      4.486605 0.26 
1 1 1 3   11 16 o 82.19014 1.726594  944.2637       39.64795 38.71327      9.5    984.0787       69.08239 924.7076       48.41555 83.80246 2.955153 81.29323 2.133513 2.509232       3.644833 0.09 
1 1 1 3   11 17 o 102.4126 1.818516  1466.321       52.03330 55.99936      -131.5 1460.936       86.91589 1469.330       64.96033 102.1063 3.050161 102.4952 2.268475 -0.3888397     3.801244 0.15 
1 1 1 3   11 18 o 116.0419 1.674073  1882.486       54.27504 68.56909      31.5   1836.355       74.60003 1934.364       79.11147 114.5716 2.330511 117.5836 2.408141 -3.011986      3.351183 0.20 
1 1 1 3   11 19 o 82.76726 1.534644  957.6435       35.48764 59.43828      -141.0 915.3869       48.09907 1008.127       52.57302 80.86623 2.130773 84.85934 2.219348 -3.993118      3.076638 0.12 
1 1 1 3   11 20 o 55.60164 2.345745  433.4642       36.35821 37.52570      -58.4  0.000000       0.000000 433.4642       36.35821 ?        ?        55.60164 2.345745 ?              ?        0.05 
1 1 1 3   11 21 o 86.86144 1.892497  1055.573       45.92752 61.41015      112.2  1100.857       54.71766 947.6031       84.49019 88.68095 2.208444 82.04438 3.695411 6.636566       4.305031 0.13 
1 1 1 3   11 22 o 101.1524 1.865275  1431.853       52.71448 67.42648      -18.1  1391.020       64.47076 1514.217       91.56328 99.65221 2.315608 103.8029 3.160876 -4.150642      3.918314 0.18 
1 1 1 3   11 23 o 65.03894 1.632123  592.3359       29.63425 29.02667      127.8  570.4086       40.94979 616.4457       42.93927 63.74680 2.303015 66.26987 2.322735 -2.523075      3.270929 0.05 
1 1 1 3   11 24 o 41.81836 2.033550  245.8183       23.68801 51.18158      12.2   258.7671       38.19089 237.7220       30.19882 42.71280 3.224107 41.03300 2.648326 1.679798       4.172349 0.07 
1 1 1 3   11 25 o 29.24958 2.230591  120.9502       18.09099 59.65851      -65.9  164.8578       27.15727 85.92065       24.25677 34.05697 2.881105 24.33352 3.682994 9.723450       4.676025 0.07 
1 1 1 3   11 26 o 26.98010 2.290673  103.2847       17.10395 57.46995      172.7  110.3416       25.32196 97.36347       23.19501 27.66117 3.344361 25.97944 3.267734 1.681730       4.675771 0.07 
1 1 1 3   11 27 o 17.82170 3.641628  47.22623       17.51929 38.05738      29.8   73.65791       43.80926 42.19464       19.11419 21.71541 6.620739 16.74442 4.115468 4.970984       7.795592 0.03 
1 1 1 3   11 28 o 20.29861 3.446543  61.09863       18.84785 26.77369      33.9   61.73532       20.74872 58.09369       45.07619 20.29026 3.799705 19.45606 6.769315 0.8341923      7.762821 0.03 
1 1 1 3   11 29 o 44.57691 1.694632  281.0698       21.06709 52.72247      -155.4 256.4623       29.13017 308.0532       30.50402 42.27973 2.476888 46.40451 2.360560 -4.124783      3.421581 0.12 
1 1 1 3   11 30 o 17.60368 2.910224  46.12946       13.81363 15.82330      111.1  35.43242       19.02717 58.05104       20.08673 15.02354 4.309304 19.40928 3.840184 -4.385741      5.772099 0.01 
1 1 1 3   11 31 o 12.61356 4.727135  21.75171       22.50031 15.24027      128.0  0.000000       0.000000 21.75171       22.50031 ?        ?        12.61356 4.727135 ?              ?        0.01 
1 1 1 3   11 32 o 19.59643 5.709105  68.21520       33.15677 34.40628      -23.9  68.21520       33.15677 0.000000       0.000000 19.59643 5.709105 ?        ?        ?              ?        0.04 
1 1 1 3   11 33 o 7.620192 3.502774  -9.043698      17.08198 11.06668      137.6  -51.10411      27.99534 15.90415       21.56083 7.513173 3.706458 11.43431 4.534150 -3.921141      5.856308 0.00 
1 1 1 3   12 0  o 276.1436 3.002220  10655.38       231.6265 149.7391      22.9   12214.51       373.6383 9682.217       295.1921 295.6060 4.524049 263.2032 4.014235 32.40277       6.048231 0.50 
1 1 1 3   12 1  o 234.2189 5.141601  7669.436       336.4581 24.08318      178.9  0.000000       0.000000 7669.436       336.4581 ?        ?        234.2189 5.141601 ?              ?        0.08 
1 1 1 3   12 2  o 407.8613 4.298728  23250.79       489.8503 232.8772      -170.0 24960.14       745.6039 21952.68       649.7515 422.4574 6.317052 396.2209 5.869472 26.23645       8.622984 0.76 
1 1 1 3   12 3  o 208.4762 2.345529  6072.423       136.6180 115.4803      -47.3  6012.571       191.4054 6134.583       195.0606 207.4302 3.302717 209.5237 3.332158 -2.093491      4.691612 0.29 
1 1 1 3   12 4  o 320.4410 3.958632  14350.75       354.4085 141.3848      -149.9 14236.96       609.6367 14408.83       435.5742 319.0240 6.839698 321.0520 4.855969 -2.027924      8.388201 0.50 
1 1 1 3   12 5  o 440.5302 4.622021  27127.61       568.8771 161.1329      6.6    27773.96       824.1146 26539.30       786.2481 445.5969 6.619644 435.5937 6.460516 10.00323       9.249754 0.67 
1 1 1 3   12 6  o 358.2380 3.800477  17935.90       380.3826 172.3459      50.2   17893.05       536.3165 17979.27       539.5828 357.7285 5.366077 358.5881 5.385814 -0.8596497     7.602748 0.62 
1 1 1 3   12 7  o 66.99852 1.464304  627.1090       27.40988 46.35377      -120.8 627.7250       43.64860 626.7079       35.22035 66.98693 2.335793 66.94896 1.884827 0.3797150E-01  3.001417 0.04 
1 1 1 3   12 8  o 71.87202 1.323258  721.6550       26.57145 165.0264      -86.1  674.6974       35.38888 782.3399       40.23037 69.46832 1.824927 74.80536 1.926514 -5.337044      2.653642 0.17 
1 1 1 3   12 9  o 147.5489 1.829915  3041.709       75.43584 125.0289      -149.1 3022.066       105.2357 3062.471       108.1905 147.0611 2.561263 148.0401 2.615767 -0.9789124     3.660916 0.27 
1 1 1 3   12 10 o 284.7913 3.580911  11338.41       284.9254 138.5949      114.6  10987.66       336.8538 12220.30       534.1359 280.3064 4.301279 295.4146 6.471560 -15.10818      7.770592 0.54 
1 1 1 3   12 11 o 300.3591 3.755641  12616.27       315.1634 92.54753      60.3   12330.85       375.7487 13293.56       578.8126 296.8692 4.530243 307.9493 6.727411 -11.08008      8.110559 0.46 
1 1 1 3   12 12 o 104.9058 1.743127  1537.850       51.09044 24.80285      128.8  1479.823       60.99732 1674.252       93.51962 102.9000 2.121703 109.3814 3.063205 -6.481468      3.726238 0.06 
1 1 1 3   12 13 o 172.3309 2.067272  4151.087       99.53404 61.56286      -40.9  4042.158       136.2992 4275.552       145.6949 170.0086 2.869535 174.8399 2.982585 -4.831329      4.138846 0.23 
1 1 1 3   12 14 o 15.16012 2.923827  33.24623       11.93531 18.62403      68.2   14.98666       15.08061 63.85718       19.52594 11.08845 3.911168 21.08878 3.431875 -10.00032      5.203364 0.01 
1 1 1 3   12 15 o 141.0982 2.128278  2783.760       83.89975 53.75144      36.7   2728.990       142.3371 2812.921       103.8609 139.5283 3.654424 141.8009 2.621574 -2.272614      4.497495 0.20 
1 1 1 3   12 16 o 7.323572 3.169276  -1.708545      11.91905 85.47548      -91.4  0.9378585      15.27990 -5.821338      19.04851 8.717618 3.674367 8.901514 3.925346 -0.1838961     5.376739 0.01 
1 1 1 3   12 17 o 127.6454 1.735713  2277.856       61.90045 54.28098      116.9  2169.633       83.47432 2410.074       92.26524 124.5324 2.399162 131.2419 2.516255 -6.709496      3.476711 0.19 
1 1 1 3   12 18 o 20.16484 2.608029  57.85679       14.34946 81.07909      -60.6  60.39181       18.61245 54.14207       22.53076 20.49355 3.367556 19.26064 4.296271 1.232906       5.458789 0.04 
1 1 1 3   12 19 o 150.0932 2.665202  3154.324       111.7640 30.60054      -157.5 3097.566       156.0766 3214.059       160.1172 148.5193 3.764387 151.2824 3.791237 -2.763077      5.342667 0.12 
1 1 1 3   12 20 o 140.8329 2.179045  2775.765       85.73954 43.61113      116.7  2699.931       100.5886 2977.253       163.9613 138.8430 2.593067 145.4770 4.037909 -6.633911      4.798823 0.15 
1 1 1 3   12 21 o 32.68613 2.092190  150.1521       19.00594 63.44399      -25.6  156.1588       26.25338 143.5372       27.55042 33.25228 2.853436 31.83158 3.138633 1.420700       4.241829 0.05 
1 1 1 3   12 22 o 126.0944 1.800059  2225.242       63.41523 19.15420      68.0   2111.424       85.33009 2365.658       94.77739 122.7239 2.488641 129.8792 2.611887 -7.155281      3.607671 0.07 
1 1 1 3   12 23 o 20.42570 3.642714  60.60315       20.02546 19.95851      -92.1  51.44786       28.72031 69.26555       27.93650 18.72856 5.268682 21.67130 4.745732 -2.942741      7.090909 0.01 
1 1 1 3   12 24 o 106.1549 1.694776  1579.111       50.26471 33.29132      79.2   1517.327       69.13918 1648.375       73.20499 103.9001 2.381756 108.2834 2.419736 -4.383247      3.395274 0.13 
1 1 1 3   12 25 o 61.51614 1.611902  530.9496       27.67988 39.46580      64.7   545.6724       39.48581 516.7241       38.81339 62.23037 2.274884 60.54952 2.298526 1.680855       3.233932 0.10 
1 1 1 3   12 26 o 48.80615 1.696728  334.9299       23.10131 22.52295      -111.9 352.0597       33.39160 319.2044       31.99358 49.87961 2.403162 47.48550 2.419496 2.394115       3.410154 0.05 
1 1 1 3   12 27 f 33.39308 2.461302  158.9619       22.80182 19.83924      17.1   162.2150       25.54099 146.1891       50.60948 33.65510 2.739975 30.50027 6.151574 3.154823       6.734190 0.03 
1 1 1 3   12 28 o 7.493103 3.397534  -7.779691      15.37385 26.22330      158.6  -6.028986      37.94326 -8.123559      16.81605 12.34074 5.485909 7.861202 3.559999 4.479537       6.539786 0.01 
1 1 1 3   12 29 o 17.45085 2.869954  45.05286       13.50672 27.19001      -80.1  27.20671       18.47441 65.54541       19.79686 13.46584 4.328443 20.87661 3.519115 -7.410767      5.578494 0.02 
1 1 1 3   12 31 o 28.68040 4.576393  132.2863       35.43905 8.332639      -108.8 132.2863       35.43905 0.000000       0.000000 28.68040 4.576393 ?        ?        ?              ?        0.01 
1 1 1 3   12 32 o 8.969911 3.880525  1.603508       17.85801 13.28409      -39.3  -36.39927      29.29290 24.08157       22.52860 8.450088 4.084332 12.77641 4.741517 -4.326320      6.258095 0.01 
1 1 1 3   13 0  o 691.7269 6.413070  66924.98       1239.400 275.1051      -10.3  65344.46       1907.912 68078.88       1630.217 682.9053 9.999700 697.3617 8.367127 -14.45636      13.03851 0.89 
1 1 1 3   13 1  o 359.2522 3.412693  18035.67       342.5370 127.6406      115.8  17299.30       518.6104 18605.50       456.2081 351.7559 5.277022 364.8371 4.475620 -13.08118      6.919404 0.50 
1 1 1 3   13 2  o 109.6732 2.905655  1681.890       88.95544 131.3642      176.2  0.000000       0.000000 1681.890       88.95544 ?        ?        109.6732 2.905655 ?              ?        0.19 
1 1 1 3   13 3  o 421.6895 4.430317  24856.06       521.9615 72.25239      -25.1  25819.41       1087.337 24567.60       594.9984 429.3653 9.064135 419.1951 5.080293 10.17020       10.39076 0.38 
1 1 1 3   13 5  o 319.2341 3.414628  14242.00       304.5534 196.5898      -95.0  14427.85       436.0915 14065.05       425.5105 321.2453 4.858812 317.1835 4.801631 4.061737       6.831084 0.65 
1 1 1 3   13 7  o 452.2879 4.743801  28602.49       599.4490 178.8978      68.2   28359.94       839.7256 28854.54       856.0065 450.1663 6.676572 454.0662 6.747565 -3.899841      9.492432 0.76 
1 1 1 3   13 9  o 370.2604 5.563840  19185.74       575.5629 103.8269      23.8   19918.38       841.4181 18541.47       789.0417 376.9032 7.990450 363.6802 7.765502 13.22299       11.14228 0.54 
1 1 1 3   13 10 o 134.9862 1.743426  2546.010       65.75121 112.5185      140.5  2627.979       94.07320 2467.724       91.93613 137.1263 2.455468 132.8790 2.476389 4.247269       3.487381 0.28 
1 1 1 3   13 11 f 237.5903 2.649332  7891.147       175.8636 76.18071      -53.2  7704.805       241.7203 8100.711       256.3404 234.6919 3.686414 240.6348 3.812832 -5.942902      5.303521 0.36 
1 1 1 3   13 12 o 163.2703 1.981611  3725.801       90.39330 100.8815      113.5  3586.261       122.5208 3892.484       133.9077 160.1460 2.738312 166.8349 2.872816 -6.688904      3.968806 0.35 
1 1 1 3   13 13 f 149.4480 1.872017  3121.929       78.16470 82.74081      93.3   3019.258       106.3497 3242.549       115.2718 146.9295 2.590695 152.2574 2.709777 -5.327972      3.748945 0.32 
1 1 1 3   13 14 f 51.53662 1.556594  371.5564       22.38742 97.44242      -100.6 387.2326       27.43469 340.3121       38.73154 52.59756 1.869886 49.23571 2.827509 3.361851       3.389879 0.14 
1 1 1 3   13 15 o 172.1344 4.180065  4155.551       201.0303 100.2204      135.0  4155.551       201.0303 0.000000       0.000000 172.1344 4.180065 ?        ?        ?              ?        0.44 
1 1 1 3   13 16 o 68.51443 1.995761  656.9745       38.16263 49.50344      -121.4 656.9745       38.16263 0.000000       0.000000 68.51443 1.995761 ?        ?        ?              ?        0.10 
1 1 1 3   13 17 o 185.7261 2.204097  4825.185       114.3706 74.68685      11.7   4689.740       156.5356 4980.289       167.5105 182.9860 3.061854 188.5499 3.179838 -5.563889      4.414331 0.35 
1 1 1 3   13 18 o 183.3042 2.190681  4700.879       112.1921 48.63869      -149.2 4530.993       152.1709 4903.206       166.0653 179.8383 3.028576 187.0522 3.177644 -7.213852      4.389726 0.23 
1 1 1 3   13 19 o 150.1062 2.242876  3153.325       94.06211 73.23743      -67.4  3044.397       109.6612 3456.593       182.9777 147.4360 2.662187 156.7514 4.181806 -9.315430      4.957291 0.28 
1 1 1 3   13 20 o 62.10867 1.825374  540.1129       31.64051 20.49176      119.4  517.7251       51.11034 554.0240       40.28885 60.68339 3.024118 62.86232 2.297815 -2.178925      3.798058 0.03 
1 1 1 3   13 21 o 66.99860 1.572958  627.8613       29.44379 54.39224      91.6   642.0550       40.54847 612.0298       42.82428 67.68082 2.147078 66.05847 2.323956 1.622353       3.163971 0.10 
1 1 1 3   13 22 o 113.5667 1.997541  1806.460       63.38076 35.16605      -97.9  1728.297       103.7206 1853.041       80.06919 110.7674 3.355391 114.9370 2.493415 -4.169617      4.180403 0.12 
1 1 1 3   13 23 o 46.44090 1.717825  302.5120       22.25058 21.18414      -98.1  309.9679       31.23397 294.8293       31.70548 46.92257 2.390385 45.74412 2.490170 1.178455       3.451795 0.03 
1 1 1 3   13 24 o 71.83209 1.730058  723.4812       34.72082 25.44829      73.8   725.8884       44.58969 719.7735       55.33823 71.83102 2.224515 71.38680 2.779890 0.4442215      3.560373 0.07 
1 1 1 3   13 25 o 42.80568 1.733488  257.6172       20.68873 46.42561      158.0  277.3086       29.89878 239.5273       28.65726 44.28111 2.425975 41.12740 2.505870 3.153706       3.487799 0.09 
1 1 1 3   13 26 o 59.80361 2.013266  504.4961       33.59076 32.37505      9.8    557.2809       39.19390 358.4544       65.19323 62.78703 2.237860 49.26075 4.797575 13.52629       5.293839 0.09 
1 1 1 3   13 27 o 20.62498 2.512851  61.34894       14.18155 23.22642      -54.0  83.44855       21.02326 42.89603       19.21057 23.88599 3.233199 16.79559 4.124504 7.090401       5.240716 0.03 
1 1 1 3   13 28 o 22.26004 2.421221  71.51337       14.81580 9.116030      -74.5  79.98941       20.59339 62.41883       21.33151 23.27362 3.256008 20.27173 3.908015 3.001894       5.086666 0.01 
1 1 1 3   13 29 o 23.18136 3.231509  80.06258       20.36123 40.63979      98.2   0.000000       0.000000 80.06258       20.36123 ?        ?        23.18136 3.231509 ?              ?        0.05 
1 1 1 3   13 30 o 13.07439 3.907380  26.59228       15.36814 34.05690      -50.9  22.13366       31.32614 28.00547       17.63629 13.55856 5.435742 13.40709 4.219928 0.1514683      6.881503 0.02 
1 1 1 3   13 31 o 30.12766 4.251168  144.3175       34.79025 7.675278      155.1  144.3175       34.79025 0.000000       0.000000 30.12766 4.251168 ?        ?        ?              ?        0.01 
1 1 1 3   13 32 o 30.20554 2.737000  135.8573       22.84743 14.28831      82.9   108.0711       34.10985 158.4686       30.76995 25.17182 5.026230 32.04166 3.493697 -6.869837      6.121185 0.02 
1 1 1 3   14 0  o 225.4215 2.504550  7100.076       157.7378 63.38532      -8.4   7125.166       317.0247 7091.821       181.8447 225.7474 5.026428 225.2825 2.889098 0.4649048      5.797574 0.20 
1 1 1 3   14 1  o 87.66190 1.841619  1073.625       45.10468 151.5460      94.1   0.000000       0.000000 1073.625       45.10468 ?        ?        87.66190 1.841619 ?              ?        0.18 
1 1 1 3   14 2  o 126.1071 1.877826  2221.840       66.16158 54.10943      93.4   3160.587       152.1003 2002.764       73.47720 150.3819 3.620126 119.7260 2.196612 30.65588       4.234432 0.10 
1 1 1 3   14 3  o 392.0672 4.774115  21490.81       522.9548 114.5183      -63.3  21373.01       637.7421 21732.61       913.6985 390.9128 5.839213 393.9448 8.301503 -3.031952      10.14945 0.54 
1 1 1 3   14 4  o 203.5582 2.658253  5789.916       151.1805 145.1272      -115.5 0.000000       0.000000 5789.916       151.1805 ?        ?        203.5582 2.658253 ?              ?        0.39 
1 1 1 3   14 5  o 247.5799 2.721766  8565.245       188.2682 94.53866      153.6  8489.733       263.5293 8643.959       269.0597 246.4505 3.827264 248.6773 3.872592 -2.226730      5.444715 0.35 
1 1 1 3   14 6  o 79.16454 1.924845  875.6150       42.57330 101.8239      171.8  0.000000       0.000000 875.6150       42.57330 ?        ?        79.16454 1.924845 ?              ?        0.13 
1 1 1 3   14 7  o 402.5482 4.246888  22657.60       477.6387 58.99755      178.1  22463.24       668.8214 22859.89       682.3480 400.6386 5.975118 404.1519 6.042970 -3.513306      8.498207 0.36 
1 1 1 3   14 8  o 202.4083 4.696866  5731.070       265.6117 125.8264      112.5  0.000000       0.000000 5731.070       265.6117 ?        ?        202.4083 4.696866 ?              ?        0.41 
1 1 1 3   14 9  o 156.2276 2.671066  3411.484       116.5878 163.1291      67.1   3411.484       116.5878 0.000000       0.000000 156.2276 2.671066 ?        ?        ?              ?        0.45 
1 1 1 3   14 10 o 202.1343 4.541824  5719.611       256.4964 95.42723      -71.0  5719.611       256.4964 0.000000       0.000000 202.1343 4.541824 ?        ?        ?              ?        0.39 
1 1 1 3   14 11 o 270.6477 2.960282  10244.46       223.8455 64.61519      -35.1  10232.97       315.0687 10256.16       318.0835 270.3429 4.171377 270.6439 4.206607 -0.3009949     5.924181 0.37 
1 1 1 3   14 12 o 116.9014 2.375866  1910.891       77.59836 37.67038      -4.6   1835.241       104.6476 2003.296       115.6579 114.4682 3.275521 119.5802 3.465481 -5.112030      4.768500 0.12 
1 1 1 3   14 13 o 158.5513 1.948205  3514.466       86.30089 51.45190      -44.6  3409.287       117.4924 3637.701       127.1780 156.1052 2.693900 161.2380 2.823149 -5.132782      3.902213 0.23 
1 1 1 3   14 14 o 160.1964 1.965221  3588.103       87.95795 99.82035      140.7  3552.568       121.8989 3626.701       127.0432 159.3359 2.738264 160.9810 2.824658 -1.645157      3.934055 0.43 
1 1 1 3   14 15 o 197.3486 2.625698  5450.071       144.7737 43.84018      -136.4 5426.489       176.7880 5498.084       252.2540 196.8360 3.214677 197.8698 4.562970 -1.033752      5.581653 0.25 
1 1 1 3   14 16 o 93.52491 3.078936  1226.422       80.34270 32.98555      -25.1  1226.422       80.34270 0.000000       0.000000 93.52491 3.078936 ?        ?        ?              ?        0.09 
1 1 1 3   14 17 o 205.4915 2.382734  5909.134       136.7982 39.87494      -151.7 5738.140       186.6058 6107.789       201.1337 202.3351 3.300983 208.7187 3.449155 -6.383591      4.774218 0.22 
1 1 1 3   14 18 o 140.9187 1.849926  2777.370       72.83392 62.49384      -158.1 2778.592       101.1827 2776.057       104.9245 140.8718 2.570819 140.7952 2.667340 0.7661438E-01  3.704566 0.23 
1 1 1 3   14 19 o 62.41898 1.520609  544.7828       26.51827 38.79331      -28.0  541.6053       35.40345 548.8441       40.02544 62.17995 2.040671 62.57196 2.293406 -0.3920059     3.069861 0.06 
1 1 1 3   14 20 o 54.21888 2.334890  412.4808       35.28651 29.17845      133.6  0.000000       0.000000 412.4808       35.28651 ?        ?        54.21888 2.334890 ?              ?        0.04 
1 1 1 3   14 21 o 30.14774 3.232572  129.1912       26.80320 73.23528      90.8   0.000000       0.000000 129.1912       26.80320 ?        ?        30.14774 3.232572 ?              ?        0.07 
1 1 1 3   14 22 o 84.35124 1.586692  995.9290       37.39339 57.76596      -53.5  990.6442       51.24397 1001.948       54.68842 84.02428 2.184720 84.47894 2.319248 -0.4546509     3.186207 0.15 
1 1 1 3   14 23 o 74.89757 1.564360  785.7473       32.73523 35.93089      159.5  831.1140       46.53124 741.2919       46.06154 76.90451 2.167782 72.60481 2.273515 4.299698       3.141361 0.11 
1 1 1 3   14 24 o 74.83091 1.555807  784.9479       32.52727 44.46413      -9.1   766.3854       44.72118 805.7975       47.39630 73.78919 2.171613 75.64486 2.245097 -1.855667      3.123518 0.14 
1 1 1 3   14 25 o 57.60158 2.198261  468.2969       35.31236 32.06218      -48.2  468.2969       35.31236 0.000000       0.000000 57.60158 2.198261 ?        ?        ?              ?        0.08 
1 1 1 3   14 26 o 11.90270 3.619800  20.60655       13.10658 39.80003      120.3  7.769281       18.50943 33.51641       18.56169 10.31424 4.163169 14.94961 4.245973 -4.635363      5.946450 0.02 
1 1 1 3   14 27 o 18.70796 2.777351  51.14507       14.07674 33.66397      -97.4  61.45617       19.93829 40.89737       19.87690 20.25390 3.658039 16.31693 4.300313 3.936979       5.645702 0.03 
1 1 1 3   14 28 f 11.35557 3.671619  18.74909       13.28018 30.51222      37.1   11.97967       19.79527 24.28938       17.90822 11.00401 4.350549 12.87008 4.269689 -1.866076      6.095697 0.02 
1 1 1 3   14 29 o 16.38789 3.126923  40.58413       13.79476 38.51875      -156.4 28.60057       20.02329 51.41041       19.03191 13.67031 4.514024 18.18610 3.864949 -4.515790      5.942579 0.04 
1 1 1 3   14 30 o 43.63428 3.587703  289.1316       43.35162 6.319978      9.7    289.1316       43.35162 0.000000       0.000000 43.63428 3.587703 ?        ?        ?              ?        0.02 
1 1 1 3   14 31 o 17.90047 3.945593  51.38359       19.20032 16.36216      54.8   -4.384717      29.39373 92.88878       25.35783 10.50782 4.737459 24.28226 3.867362 -13.77444      6.115554 0.02 
1 1 1 3   14 32 o 11.21188 4.195409  17.61251       17.70912 27.58913      -128.5 22.11456       29.24070 15.00467       22.25479 12.92441 5.226939 11.33654 4.568815 1.587873       6.942259 0.02 
1 1 1 3   15 0  o 417.7036 6.216017  24410.21       725.4229 205.8035      152.8  0.000000       0.000000 24410.21       725.4229 ?        ?        417.7036 6.216017 ?              ?        0.78 
1 1 1 3   15 1  o 304.8527 3.277020  12988.10       279.1129 111.8318      -2.2   14040.26       604.1160 12702.55       314.7168 316.7355 6.826731 301.4637 3.736578 15.27179       7.782434 0.46 
1 1 1 3   15 2  o 209.8526 2.361127  6153.299       138.4346 61.06461      -126.5 5822.105       186.8911 6555.924       206.0620 204.1056 3.277351 216.5830 3.405358 -12.47739      4.726255 0.19 
1 1 1 3   15 3  o 234.9306 2.606485  7712.334       171.0826 65.25864      31.6   8211.299       256.4331 7312.092       229.6681 242.3722 3.786870 228.7236 3.594007 13.64865       5.220850 0.25 
1 1 1 3   15 4  o 284.9949 3.088753  11351.26       245.9412 122.2685      -95.2  12144.23       371.2851 10731.29       328.2955 294.7088 4.509243 277.0496 4.241277 17.65924       6.190453 0.50 
1 1 1 3   15 5  o 328.7912 3.501904  15110.84       321.6882 234.8972      115.4  15373.00       463.9064 14868.02       446.4664 331.5243 5.008459 326.0425 4.901215 5.481842       7.007608 0.77 
1 1 1 3   15 7  o 159.2784 2.231478  3545.256       99.30256 103.1895      -131.7 3521.694       119.4711 3597.913       178.6031 158.7355 2.693877 160.3952 3.985536 -1.659683      4.810558 0.30 
1 1 1 3   15 8  o 259.8173 2.850474  9436.775       206.9169 68.94750      -133.5 9267.519       286.4096 9621.564       299.2628 257.3903 3.982763 262.2514 4.084361 -4.861115      5.704770 0.35 
1 1 1 3   15 9  o 183.6399 2.144332  4713.346       110.0196 110.4883      -52.5  4755.540       155.7510 4671.325       155.4318 184.4150 3.022899 182.7736 3.043797 1.641449       4.289828 0.42 
1 1 1 3   15 10 f 113.1347 1.578282  1788.630       49.88745 27.19238      -93.6  1813.782       69.66950 1762.162       71.46787 113.9095 2.189132 112.2738 2.278356 1.635666       3.159621 0.07 
1 1 1 3   15 11 o 45.42245 2.118072  289.0679       26.80555 56.38784      -73.6  0.000000       0.000000 289.0679       26.80555 ?        ?        45.42245 2.118072 ?              ?        0.07 
1 1 1 3   15 12 o 162.0876 1.976508  3673.098       89.50742 36.05445      28.9   3624.732       123.7050 3726.241       129.6709 160.9558 2.750869 163.1851 2.844141 -2.229355      3.956819 0.17 
1 1 1 3   15 13 o 193.3261 2.247482  5227.141       121.3941 48.82162      163.3  5161.019       168.2333 5298.970       175.3415 191.9943 3.136266 194.5306 3.226162 -2.536316      4.499365 0.28 
1 1 1 3   15 14 o 23.03175 1.838990  74.63763       11.73538 28.84713      -6.9   84.87203       14.29835 53.51354       20.54204 24.54500 2.105345 19.18393 3.963793 5.361069       4.488222 0.02 
1 1 1 3   15 15 o 27.57199 1.911830  106.8147       14.63626 46.97536      22.4   102.0363       19.26549 113.3370       22.50841 26.87674 2.597971 28.30535 2.886557 -1.428606      3.883512 0.04 
1 1 1 3   15 16 o 73.65398 1.917259  759.1931       39.42016 51.69296      167.4  759.1931       39.42016 0.000000       0.000000 73.65398 1.917259 ?        ?        ?              ?        0.11 
1 1 1 3   15 17 o 100.4842 1.742131  1411.977       48.90907 9.728860      -96.7  1399.690       59.69625 1437.064       85.30155 100.0199 2.136239 101.2231 3.019621 -1.203194      3.698868 0.03 
1 1 1 3   15 18 o 50.74487 1.523369  360.3714       21.57328 20.65725      -60.4  343.6456       27.70836 386.1177       34.37750 49.51852 2.006934 52.46462 2.351266 -2.946102      3.091316 0.03 
1 1 1 3   15 19 o 54.19005 1.533333  410.9999       23.19157 70.41544      130.3  408.3557       30.38848 414.6882       35.88925 53.97784 2.018592 54.36199 2.368655 -0.3841515     3.112112 0.11 
1 1 1 3   15 20 o 87.32510 1.831702  1067.241       44.68943 7.864640      79.1   971.2836       72.27815 1126.628       56.86085 83.10374 3.118508 89.64873 2.272001 -6.544991      3.858378 0.02 
1 1 1 3   15 21 o 151.5953 1.954877  3218.971       82.79725 76.50109      -20.7  3150.249       113.5330 3297.043       121.0103 149.7827 2.713001 153.1988 2.827198 -3.416153      3.918344 0.34 
1 1 1 3   15 22 o 132.9377 2.111023  2479.299       78.40646 48.81574      -134.9 2352.775       126.1981 2558.843       100.0624 128.9740 3.505443 134.8864 2.655167 -5.912460      4.397504 0.24 
1 1 1 3   15 23 o 89.14970 1.582054  1113.817       39.40505 10.24351      122.9  1100.230       54.32333 1128.904       57.24577 88.47269 2.197690 89.56604 2.289525 -1.093346      3.173604 0.04 
1 1 1 3   15 24 o 12.60360 4.169271  21.89746       17.07919 34.61495      -36.3  34.77837       18.44871 -55.32459      45.17138 15.31060 4.191197 11.01616 5.257836 4.294442       6.723911 0.02 
1 1 1 3   15 25 o 5.384024 2.594939  -17.64148      11.62074 37.34974      112.5  -5.200850      17.08315 -28.35630      15.85402 8.318699 3.690426 5.988120 2.919613 2.330579       4.705676 0.01 
1 1 1 3   15 26 o 55.58127 1.544845  434.8662       23.96640 23.14816      -49.5  455.5420       34.05959 414.5887       33.73004 56.68602 2.154487 54.04259 2.238780 2.643433       3.107080 0.07 
1 1 1 3   15 27 o 25.31823 2.395937  92.26205       16.74642 23.20805      -151.6 79.42525       25.13392 102.5105       22.45747 22.84325 4.088259 26.44971 3.097598 -3.606464      5.129228 0.03 
1 1 1 3   15 28 o 37.37234 1.743022  198.3416       18.14955 7.135441      -61.0  215.2206       26.49316 183.4146       24.91423 38.62317 2.468046 35.61966 2.519760 3.003513       3.527101 0.02 
1 1 1 3   15 29 o 22.38305 2.830935  74.30417       17.30822 5.830016      27.6   69.15096       36.10508 75.84177       19.72210 19.83663 6.002796 22.42192 3.242277 -2.585293      6.822457 0.01 
1 1 1 3   15 30 o 25.82033 2.407928  97.64582       17.17038 20.55567      144.6  113.2846       34.77893 92.60548       19.74443 26.06715 4.956522 24.88969 2.893175 1.177460       5.739127 0.03 
1 1 1 3   15 31 o 20.15401 3.548755  63.70831       19.25287 6.318694      86.5   24.78817       28.59039 96.00163       26.04289 13.23615 5.229895 24.55366 3.928705 -11.31751      6.541141 0.01 
1 1 1 3   16 0  f 106.3739 1.486052  1580.874       44.16516 141.7625      -109.5 1774.894       95.47195 1528.050       49.81587 112.6526 3.036128 104.5798 1.704941 8.072792       3.482082 0.26 
1 1 1 3   16 1  o 339.4289 4.178940  16108.47       396.3015 124.2480      -90.7  0.000000       0.000000 16108.47       396.3015 ?        ?        339.4289 4.178940 ?              ?        0.60 
1 1 1 3   16 2  o 291.3459 2.815935  11862.51       229.2146 140.6131      51.6   11533.91       352.2579 12103.81       301.8627 287.1982 4.390038 294.2519 3.671803 -7.053772      5.723161 0.59 
1 1 1 3   16 3  o 104.4976 2.122751  1525.816       61.97495 70.99578      -9.8   0.000000       0.000000 1525.816       61.97495 ?        ?        104.4976 2.122751 ?              ?        0.13 
1 1 1 3   16 4  o 47.98318 1.403316  321.9458       18.79267 114.3142      63.1   0.000000       0.000000 321.9458       18.79267 ?        ?        47.98318 1.403316 ?              ?        0.10 
1 1 1 3   16 5  o 464.9729 5.636843  30270.16       732.2753 129.5159      72.9   30318.67       897.5316 30173.58       1266.418 465.0829 6.907304 463.1819 9.786212 1.901031       11.97835 0.75 
1 1 1 3   16 6  o 54.28799 1.174732  411.7545       17.81778 35.47873      9.3    378.3205       26.39871 439.7299       24.14775 52.00128 1.819817 56.07836 1.542707 -4.077084      2.385724 0.04 
1 1 1 3   16 8  f 383.6157 4.065588  20598.55       435.7431 119.1581      -164.2 20305.63       606.0874 20911.95       626.9075 380.5135 5.701044 386.1234 5.811210 -5.609833      8.140765 0.74 
1 1 1 3   16 10 o 222.0845 2.911133  6900.632       180.6305 76.13140      63.1   6466.312       293.8890 7164.306       228.9875 214.6781 4.899871 226.1917 3.623468 -11.51352      6.094117 0.45 
1 1 1 3   16 11 o 145.9363 1.829688  2977.285       74.60212 72.14355      -137.2 2897.445       101.9079 3069.478       109.5083 143.9187 2.534428 148.1204 2.646192 -4.201691      3.664104 0.31 
1 1 1 3   16 12 o 61.92796 2.039543  536.8453       35.24015 73.38142      -62.8  0.000000       0.000000 536.8453       35.24015 ?        ?        61.92796 2.039543 ?              ?        0.14 
1 1 1 3   16 13 o 111.8269 2.257641  1749.215       70.53617 77.07280      88.6   1875.727       96.78250 1605.884       103.0154 115.7040 2.996424 106.9987 3.450494 8.705330       4.569953 0.26 
1 1 1 3   16 14 o 84.41503 2.144844  997.3745       50.54455 101.2273      21.1   0.000000       0.000000 997.3745       50.54455 ?        ?        84.41503 2.144844 ?              ?        0.27 
1 1 1 3   16 15 o 85.29544 3.394723  1021.509       80.73701 32.80822      8.1    0.000000       0.000000 1021.509       80.73701 ?        ?        85.29544 3.394723 ?              ?        0.08 
1 1 1 3   16 16 o 88.01704 1.481378  1083.027       36.42868 134.4358      -164.2 1059.542       48.57020 1113.225       55.07698 87.03090 1.997494 89.19482 2.210140 -2.163918      2.979044 0.32 
1 1 1 3   16 17 o 47.01502 1.899440  309.7158       24.89878 39.48077      33.3   260.2948       39.82231 341.4370       31.90406 42.94503 3.345339 49.33295 2.321227 -6.387920      4.071779 0.05 
1 1 1 3   16 18 o 73.19715 1.604437  749.3314       32.81162 58.25282      95.0   754.3965       39.97363 738.8707       57.44630 73.39793 1.951031 72.53968 2.839982 0.8582535      3.445580 0.12 
1 1 1 3   16 19 o 80.47546 2.091914  907.3767       46.99479 16.34299      -110.7 925.8323       69.51112 891.8392       63.77951 81.15324 3.071299 79.67941 2.869684 1.473839       4.203327 0.04 
1 1 1 3   16 20 o 161.8313 2.029953  3668.328       91.78243 33.71061      3.2    3532.704       123.6435 3834.784       136.9783 158.6233 2.789931 165.2115 2.967569 -6.588150      4.073104 0.18 
1 1 1 3   16 21 o 74.92419 1.521993  785.7655       31.85999 28.53656      -99.6  783.6586       42.91364 788.3529       47.55693 74.73403 2.057214 74.92123 2.274581 -0.1871948     3.066895 0.07 
1 1 1 3   16 22 o 25.58849 2.180001  92.63504       15.43693 57.01904      -116.4 88.72108       20.66413 97.57756       23.22113 24.88883 3.034326 26.07200 3.258825 -1.183170      4.452760 0.06 
1 1 1 3   16 23 o 37.78535 2.130826  201.4400       22.40366 46.18274      54.6   207.6419       24.64030 171.8557       53.81637 38.33128 2.311558 33.77198 5.919235 4.559299       6.354576 0.08 
1 1 1 3   16 24 o 75.72710 1.779818  806.0104       37.65630 23.14329      -164.1 786.9956       62.02105 817.1125       47.39117 74.35893 2.991456 76.08244 2.231885 -1.723503      3.732307 0.08 
1 1 1 3   16 25 o 57.27020 1.509816  461.1866       24.13707 17.45468      -81.4  471.2318       33.31863 450.0930       35.01443 57.72669 2.069201 56.36082 2.228001 1.365864       3.040655 0.05 
1 1 1 3   16 26 o 29.40405 2.124022  123.2549       17.33165 29.03285      41.4   146.8575       28.60536 109.5648       21.78576 31.69478 3.277577 27.48007 2.880300 4.214714       4.363329 0.05 
1 1 1 3   16 27 o 32.64426 1.840060  151.4892       16.71429 19.85640      169.0  134.0293       22.92620 171.2979       24.41957 30.38132 2.730018 34.45051 2.555257 -4.069187      3.739296 0.04 
1 1 1 3   16 28 o 30.77731 2.101156  136.0716       17.95921 20.87054      -91.1  128.8009       23.27017 146.7811       28.24208 29.60212 2.848759 31.37886 3.269321 -1.776741      4.336345 0.04 
1 1 1 3   16 29 o 26.19660 2.299064  99.84081       16.65652 33.25447      126.1  132.7637       32.84875 88.44595       19.32520 29.03535 4.168698 24.36354 2.895625 4.671810       5.075696 0.05 
1 1 1 3   16 30 o 30.63006 2.663474  138.9925       22.56689 31.49328      7.5    109.8089       33.84028 162.3644       30.28386 25.53716 4.921419 32.57945 3.375895 -7.042288      5.968001 0.06 
1 1 1 3   16 31 o 14.46410 4.179458  34.70693       17.83584 13.03113      -78.9  51.92529       27.87020 22.76386       23.21144 16.99899 5.298211 12.46177 4.770986 4.537215       7.129751 0.01 
1 1 1 3   17 0  o 91.13375 1.392947  1160.369       35.46702 85.65577      -92.5  1384.165       78.62232 1103.192       39.74028 99.47419 2.831828 88.85822 1.600746 10.61597       3.252943 0.15 
1 1 1 3   17 1  o 208.2427 2.351971  6060.224       136.8399 125.6948      1.0    6286.798       283.4542 5991.374       156.2539 211.9710 4.786252 207.0437 2.701208 4.927368       5.495883 0.47 
1 1 1 3   17 2  o 164.3148 2.732788  3773.768       125.4566 59.26501      -173.8 0.000000       0.000000 3773.768       125.4566 ?        ?        164.3148 2.732788 ?              ?        0.20 
1 1 1 3   17 3  o 263.6289 2.577585  9714.023       189.8527 27.35285      172.0  10305.89       318.8662 9388.979       236.3027 271.4208 4.204889 259.1388 3.263814 12.28201       5.322928 0.15 
1 1 1 3   17 4  o 66.89668 3.033413  626.9611       56.54776 121.5689      74.2   0.000000       0.000000 626.9611       56.54776 ?        ?        66.89668 3.033413 ?              ?        0.18 
1 1 1 3   17 5  o 122.4114 1.440289  2093.708       49.25862 174.6503      -53.8  2138.923       79.64127 2065.694       62.68755 123.7058 2.304291 121.5815 1.845453 2.124290       2.952195 0.46 
1 1 1 3   17 6  o 175.6521 1.846294  4311.833       90.60771 136.5959      166.0  3958.778       132.7824 4619.482       123.9503 168.2621 2.824513 181.7833 2.440523 -13.52122      3.732831 0.52 
1 1 1 3   17 7  o 182.4054 2.117501  4650.805       107.9126 58.21073      -73.3  4188.228       139.2365 5346.620       170.7686 173.0507 2.879843 195.5029 3.126397 -22.45215      4.250630 0.26 
1 1 1 3   17 8  o 85.86252 1.936027  1030.528       46.44360 8.793506      -89.2  1050.919       69.04700 1013.679       62.76397 86.62907 2.856700 85.09386 2.643190 1.535217       3.891939 0.02 
1 1 1 3   17 9  o 214.4874 2.424726  6434.183       145.3033 11.73796      -125.2 6311.199       200.7387 6569.540       210.5951 212.3098 3.384156 216.5973 3.480041 -4.287537      4.854194 0.08 
1 1 1 3   17 10 o 208.1620 2.370742  6060.952       137.8785 85.42023      40.0   5859.376       187.7373 6296.992       203.1532 204.5505 3.285028 212.0281 3.429409 -7.477600      4.748921 0.50 
1 1 1 3   17 11 o 107.3296 1.547598  1610.183       46.40757 41.22241      -68.0  1613.746       63.90904 1606.208       67.49837 107.4202 2.129441 107.1618 2.254460 0.2583923      3.101147 0.14 
1 1 1 3   17 12 o 88.15450 1.435416  1086.196       35.35355 43.69490      116.6  1083.995       47.87565 1088.836       52.42895 88.04488 1.946255 88.23261 2.126822 -0.1877365     2.882929 0.12 
1 1 1 3   17 13 o 131.3575 1.728735  2412.482       63.44449 103.3674      -17.0  2385.196       87.00565 2443.465       92.71431 130.5618 2.385177 132.1352 2.511409 -1.573395      3.463559 0.42 
1 1 1 3   17 14 o 133.7257 2.501960  2503.003       93.47728 60.84895      -110.9 2608.677       127.7997 2381.421       137.0815 136.4132 3.353225 130.2216 3.771749 6.191589       5.046801 0.25 
1 1 1 3   17 15 o 77.05398 1.430699  829.9995       30.80025 26.81106      -117.3 842.1196       40.96134 814.2313       46.72100 77.59413 1.889446 76.25063 2.195383 1.343506       2.896500 0.06 
1 1 1 3   17 16 o 81.43790 1.592906  927.3828       36.24328 57.22674      70.3   954.1094       44.57211 875.2247       62.26611 82.58405 1.931773 78.98165 2.826281 3.602402       3.423392 0.14 
1 1 1 3   17 17 f 76.58976 1.449633  820.2193       31.01983 97.16149      14.2   817.5980       41.10617 823.6865       47.27525 76.41563 1.926906 76.67231 2.209212 -0.2566757     2.931482 0.22 
1 1 1 3   17 18 o 76.30289 1.807834  814.6913       38.53988 52.20952      -161.1 783.5581       63.76264 832.6124       48.37680 74.65157 3.063658 77.06957 2.249097 -2.418007      3.800584 0.12 
1 1 1 3   17 19 o 117.3981 1.877786  1929.572       61.59109 21.60820      -35.7  1875.166       74.11176 2051.039       110.7380 115.6686 2.293301 120.7190 3.286356 -5.050407      4.007414 0.08 
1 1 1 3   17 20 o 63.44526 1.595325  563.8067       28.25626 39.70333      -118.2 574.7828       34.79529 542.5515       48.42064 64.01892 1.947631 62.06524 2.799566 1.953686       3.410401 0.09 
1 1 1 3   17 21 o 34.87067 1.725080  170.8224       16.75445 42.86311      -155.1 187.4066       21.86686 147.2446       26.07296 36.47298 2.155485 32.18763 2.931412 4.285355       3.638584 0.06 
1 1 1 3   17 22 o 18.17726 3.291212  48.24388       16.09936 31.13379      70.7   53.47172       17.10525 7.675164       47.65009 19.15476 3.316296 15.33916 6.478184 3.815604       7.277684 0.03 
1 1 1 3   17 23 o 14.15449 3.147302  29.56710       12.12436 11.57109      86.3   44.03893       16.37686 12.01485       18.03580 17.26919 3.513974 10.93919 4.201138 6.330002       5.477004 0.01 
1 1 1 3   17 24 o 23.20338 2.089865  76.56626       13.40313 20.15720      -134.6 87.79358       18.22353 63.33648       19.78202 24.72700 2.680680 20.72823 3.543032 3.998772       4.442873 0.03 
1 1 1 3   17 25 o 13.86020 4.114267  28.76277       17.08386 51.15045      -24.4  0.000000       0.000000 28.76277       17.08386 ?        ?        13.86020 4.114267 ?              ?        0.04 
1 1 1 3   17 26 o 26.75920 1.974313  102.1158       14.65652 22.64002      -154.3 117.9449       20.13879 84.29039       21.37094 28.58265 2.548559 23.85612 3.294194 4.726522       4.164957 0.04 
1 1 1 3   17 27 o 11.84922 3.477803  21.25344       12.26424 24.68442      115.0  29.27941       16.95370 12.44283       17.76311 13.76195 4.101881 10.66868 4.149785 3.093270       5.834907 0.02 
1 1 1 3   17 28 o 20.18941 2.812032  60.67914       15.43202 29.43980      -96.1  70.62144       27.65275 56.18225       18.59733 20.67848 4.867728 19.04205 3.628067 1.636436       6.071050 0.04 
1 1 1 3   17 29 o 26.42916 2.716348  103.6931       19.77241 4.665758      83.4   78.54678       29.01755 125.4877       27.01458 21.56787 4.924145 28.60862 3.449324 -7.040749      6.012074 0.01 
1 1 1 3   17 30 o 26.05578 2.767827  101.7005       19.84111 17.84291      22.3   55.36278       28.34344 146.2273       27.78406 17.60592 5.316612 30.89975 3.267776 -13.29383      6.240571 0.03 
1 1 1 3   17 31 o 28.16563 3.822148  126.7099       29.30183 10.27245      -149.1 0.000000       0.000000 126.7099       29.30183 ?        ?        28.16563 3.822148 ?              ?        0.02 
1 1 1 3   18 0  o 215.9782 2.422832  6520.141       146.1989 117.0472      163.0  6517.875       292.3617 6520.896       168.8228 215.7493 4.850206 215.9694 2.797873 -0.2201385     5.599339 0.52 
1 1 1 3   18 1  o 36.40572 1.313157  185.4222       13.33476 46.90123      48.9   224.2011       28.39628 174.4515       15.10367 39.96660 2.556445 35.30076 1.535066 4.665836       2.981919 0.04 
1 1 1 3   18 2  o 160.9465 2.769093  3621.656       124.5174 48.26604      92.5   3727.773       178.7058 3521.524       173.5938 163.2190 3.918834 158.6397 3.916621 4.579376       5.540504 0.19 
1 1 1 3   18 3  o 174.3385 2.049245  4247.978       99.81551 65.64029      -67.3  4436.280       208.2493 4191.815       113.7308 178.0210 4.186987 173.1687 2.350705 4.852264       4.801736 0.29 
1 1 1 3   18 4  o 110.9744 1.756899  1721.082       54.47292 38.81256      -137.3 0.000000       0.000000 1721.082       54.47292 ?        ?        110.9744 1.756899 ?              ?        0.12 
1 1 1 3   18 5  o 32.21123 1.179705  145.1663       10.59881 114.6555      -169.8 192.8422       21.05674 128.9886       12.26593 37.08716 2.040012 30.34750 1.450863 6.739658       2.503328 0.10 
1 1 1 3   18 6  o 148.1246 1.830851  3066.762       75.76891 93.56738      66.0   3037.531       106.1035 3097.181       108.2352 147.3762 2.576864 148.8145 2.603229 -1.438309      3.662926 0.36 
1 1 1 3   18 7  o 104.1617 1.679254  1516.476       48.86919 21.09292      -141.5 1310.259       81.61575 1631.733       61.01634 96.71420 3.024176 108.0342 2.021502 -11.31998      3.637597 0.07 
1 1 1 3   18 8  o 159.3019 1.929962  3547.995       85.89752 96.70181      56.5   3612.969       122.4614 3485.067       120.5168 160.6875 2.727762 157.8171 2.733271 2.870407       3.861535 0.47 
1 1 1 3   18 9  o 155.2010 2.160994  3368.719       93.70415 56.92826      -103.4 3384.625       115.5652 3338.191       160.1023 155.5214 2.659660 154.3246 3.713227 1.196716       4.567477 0.29 
1 1 1 3   18 10 o 86.68528 1.923411  1050.719       46.58309 50.67200      176.0  1050.719       46.58309 0.000000       0.000000 86.68528 1.923411 ?        ?        ?              ?        0.15 
1 1 1 3   18 11 o 11.31384 2.504018  18.61823       7.705609 12.93706      -61.8  20.26350       8.623049 12.09710       17.16738 11.79861 2.677464 10.92674 4.121786 0.8718672      4.915072 0.00 
1 1 1 3   18 12 o 99.97108 1.511724  1397.099       42.22383 37.62046      -161.0 1407.305       57.97185 1385.566       61.62223 100.3056 2.068621 99.51846 2.216272 0.7871780      3.031675 0.13 
1 1 1 3   18 13 o 148.6510 2.650638  3093.891       110.0853 43.34886      -115.2 2885.587       140.1162 3429.857       177.9459 143.4391 3.496310 156.2187 4.080527 -12.77957      5.373536 0.21 
1 1 1 3   18 14 o 102.4826 1.550293  1468.426       44.38893 27.02160      -78.5  1487.581       60.85649 1446.649       64.88814 103.1111 2.112470 101.6690 2.284367 1.442131       3.111409 0.09 
1 1 1 3   18 15 o 165.4255 2.021306  3828.991       93.42116 70.20473      41.6   3705.566       126.2117 3978.563       138.9383 162.6213 2.777866 168.4722 2.951774 -5.850906      4.053333 0.34 
1 1 1 3   18 16 o 125.7085 1.977218  2211.435       69.44328 89.87286      84.2   2201.907       111.7509 2217.428       88.63391 125.2198 3.196850 125.8096 2.521595 -0.5897293     4.071645 0.33 
1 1 1 3   18 17 o 94.46611 1.531781  1248.140       40.42812 72.56611      -117.5 1229.613       53.68713 1272.407       61.44239 93.71706 2.050410 95.30618 2.307471 -1.589119      3.086843 0.21 
1 1 1 3   18 18 o 150.8069 1.927716  3184.269       81.22224 57.83181      80.8   3161.380       111.4046 3210.240       118.6706 150.1109 2.656317 151.2281 2.808665 -1.117172      3.865827 0.28 
1 1 1 3   18 19 o 44.22494 1.979459  274.5795       24.39622 65.98125      -165.5 326.1802       41.53796 247.4067       30.14289 48.04631 3.111111 41.89865 2.587606 6.147659       4.046568 0.10 
1 1 1 3   18 20 o 22.17448 2.168627  69.66266       13.26380 35.44331      -133.2 70.94311       15.84802 66.66833       24.23502 22.31369 2.590171 21.29860 4.221927 1.015093       4.953146 0.03 
1 1 1 3   18 21 o 65.33798 1.927428  599.8460       35.14632 53.22462      49.7   599.8460       35.14632 0.000000       0.000000 65.33798 1.927428 ?        ?        ?              ?        0.16 
1 1 1 3   18 22 o 63.19993 1.442488  559.9373       25.47062 27.61493      179.3  594.8359       34.63739 518.8471       37.58464 65.02670 1.908591 60.65151 2.221736 4.375195       2.928964 0.09 
1 1 1 3   18 23 o 21.65534 2.088102  66.71500       12.47713 13.25534      -41.4  73.69238       16.75082 58.01898       18.70038 22.63950 2.701490 19.85056 3.499681 2.788940       4.421065 0.01 
1 1 1 3   18 24 o 44.30468 1.833784  277.2588       22.65003 17.16166      -105.3 306.1281       38.21612 261.6266       28.12145 46.15111 2.979758 42.88133 2.356303 3.269783       3.798831 0.04 
1 1 1 3   18 25 o 7.060415 3.032242  -0.1634616     10.75075 4.964737      -115.5 -20.30480      14.28013 26.18726       16.33368 6.017604 2.894265 13.22044 4.044967 -7.202839      4.973784 0.00 
1 1 1 3   18 26 o 10.79270 3.753232  16.06331       13.85611 18.94600      -36.1  32.86628       22.73313 6.131054       17.47793 14.64629 4.808515 9.689436 3.994157 4.956858       6.251008 0.01 
1 1 1 3   18 27 o 12.29449 3.747284  23.17778       14.03557 5.787797      89.9   10.30867       23.26390 30.54295       17.59947 11.16996 4.606640 13.93889 4.185081 -2.768929      6.223829 0.00 
1 1 1 3   18 28 o 14.43257 3.424740  32.55476       13.60073 14.12998      150.7  33.70656       24.14221 32.01925       16.46155 14.45453 4.957491 14.14606 3.992048 0.3084688      6.364995 0.01 
1 1 1 3   18 29 o 10.33812 3.940593  13.77761       15.78951 14.68652      28.9   22.32463       24.15016 7.396346       20.86731 12.55341 4.850782 10.18668 4.293767 2.366736       6.478158 0.01 
1 1 1 3   18 30 o 11.04213 4.466733  14.32481       21.35925 12.12419      -95.0  0.000000       0.000000 14.32481       21.35925 ?        ?        11.04213 4.466733 ?              ?        0.01 
1 1 1 3   19 0  o 266.2383 2.906906  9914.355       216.2282 114.0069      112.8  10755.54       467.8318 9685.844       243.8353 276.7277 6.050987 263.1026 3.317116 13.62509       6.900558 0.64 
1 1 1 3   19 1  o 227.1140 3.607337  7219.844       228.8978 55.05489      -36.5  7451.728       331.5527 7008.672       316.3993 230.4963 5.148466 223.5533 5.065749 6.942963       7.222777 0.33 
1 1 1 3   19 2  o 114.4403 1.554133  1830.236       49.69104 64.11336      164.1  2089.234       109.4801 1763.036       55.76610 122.1505 3.210743 112.3131 1.777171 9.837471       3.669769 0.20 
1 1 1 3   19 3  o 85.16011 1.612108  1013.555       38.35668 23.28177      -60.6  1039.079       67.11386 1001.174       46.74278 86.14222 2.792284 84.62886 1.976902 1.513359       3.421256 0.06 
1 1 1 3   19 4  o 144.2244 1.789894  2907.502       72.12352 24.02953      59.1   3088.017       152.5271 2855.516       81.85260 148.4904 3.676528 142.9158 2.049941 5.574524       4.209407 0.10 
1 1 1 3   19 5  o 215.4436 2.798141  6494.644       168.4279 16.32652      -108.3 0.000000       0.000000 6494.644       168.4279 ?        ?        215.4436 2.798141 ?              ?        0.12 
1 1 1 3   19 6  f 75.62948 1.325010  799.3528       27.99763 84.70345      119.1  732.5686       56.29642 821.2985       32.27153 72.29744 2.792315 76.65610 1.506822 -4.358658      3.172938 0.22 
1 1 1 3   19 7  o 94.52802 1.444046  1248.900       38.13752 26.70189      -139.5 1276.074       54.44461 1222.721       53.43864 95.52614 2.039961 93.50757 2.045492 2.018570       2.888854 0.09 
1 1 1 3   19 8  f 155.7525 1.691345  3391.383       73.60004 88.91093      43.9   3541.043       120.5398 3302.420       92.93532 159.0584 2.712459 153.6594 2.164766 5.399017       3.470395 0.44 
1 1 1 3   19 9  o 240.1230 2.382846  8067.357       159.8603 58.91040      100.9  8218.060       257.3664 7972.690       203.9813 242.0607 3.805544 238.5883 3.060063 3.472427       4.883252 0.46 
1 1 1 3   19 11 o 24.16272 1.852102  82.12562       12.40790 34.60239      133.0  82.12562       12.40790 0.000000       0.000000 24.16272 1.852102 ?        ?        ?              ?        0.03 
1 1 1 3   19 12 o 138.5631 1.782948  2685.003       69.02351 58.86779      14.2   2649.189       94.63811 2725.706       100.8895 137.5685 2.462273 139.5260 2.588093 -1.957520      3.572256 0.27 
1 1 1 3   19 13 o 178.2130 2.125616  4444.125       105.8364 49.71067      -111.6 4317.306       143.8519 4593.781       156.2684 175.5192 2.933460 181.0205 3.089815 -5.501343      4.260533 0.28 
1 1 1 3   19 14 o 36.10200 1.504298  182.5555       15.13991 79.84989      146.6  187.1642       18.36404 172.7760       26.75086 36.53473 1.804669 35.00666 2.757365 1.528069       3.295435 0.09 
1 1 1 3   19 15 o 28.74129 2.471129  116.5682       19.65079 17.22317      53.0   144.0311       31.55714 99.17461       25.11421 31.81350 3.614379 26.34397 3.498553 5.469532       5.030269 0.02 
1 1 1 3   19 16 o 59.68904 1.420606  498.2382       23.69077 24.95253      -116.3 518.7715       30.82740 468.6185       37.02531 60.85899 1.815043 57.79223 2.297655 3.066761       2.928071 0.05 
1 1 1 3   19 17 o 42.50468 1.658403  253.1853       19.65637 33.16968      -125.4 237.1872       25.72278 275.6389       30.47385 41.08121 2.249700 44.26938 2.473681 -3.188164      3.343688 0.05 
1 1 1 3   19 18 o 39.51857 1.529268  218.8708       16.85291 8.718098      119.9  236.5135       20.95428 186.5551       28.35935 41.05497 1.831432 36.32923 2.815990 4.725742       3.359158 0.01 
1 1 1 3   19 19 o 33.04835 1.612833  153.3199       14.84692 15.75359      126.9  159.1932       18.04843 141.0267       26.11146 33.64241 1.928255 31.49666 3.003588 2.145742       3.569273 0.02 
1 1 1 3   19 20 o 48.70264 2.563054  335.0584       34.75278 15.94278      38.8   364.1836       42.17727 273.4719       61.33193 50.68141 2.991958 43.22689 5.181468 7.454517       5.983262 0.04 
1 1 1 3   19 21 o 55.43341 1.427368  430.9672       22.08803 17.77422      54.2   429.4158       28.68938 433.2253       34.61198 55.25715 1.860981 55.41897 2.240026 -0.1618233     2.912210 0.05 
1 1 1 3   19 22 o 19.37643 2.119992  53.54063       11.28965 30.88669      -133.8 66.72546       14.37426 32.31246       18.23915 21.59584 2.424146 14.75084 4.215316 6.845003       4.862650 0.03 
1 1 1 3   19 23 o 19.55894 2.866070  55.67101       15.19726 22.08309      -54.3  35.08155       23.34554 70.81242       20.02003 15.38295 4.856934 21.95734 3.370981 -6.574392      5.912133 0.03 
1 1 1 3   19 24 o 9.057966 3.201539  10.54290       10.10878 10.23595      62.9   12.58271       13.28679 7.739431       15.57665 10.06342 3.656761 9.620006 3.841033 0.4434137      5.303342 0.01 
1 1 1 3   19 25 o 36.42527 1.614908  187.8178       16.39383 37.93157      -161.4 206.8623       22.05220 164.2897       24.51100 38.06838 2.081287 33.69675 2.624204 4.371632       3.349359 0.09 
1 1 1 3   19 26 f 22.76192 2.019237  74.50556       12.70814 12.72164      -36.9  81.12347       16.88599 65.86131       19.29877 23.54131 2.611215 20.83821 3.434345 2.703098       4.314299 0.02 
1 1 1 3   19 27 o 19.55144 2.705220  56.88448       14.38170 23.80390      114.5  42.33849       22.24874 67.32472       18.84903 16.01324 4.679889 20.99417 3.324090 -4.980928      5.740291 0.03 
1 1 1 3   19 28 o 34.37577 2.174043  171.7371       20.77309 5.756159      126.7  145.9790       29.22560 198.0380       29.53196 30.78992 3.457024 36.36266 2.931703 -5.572742      4.532759 0.01 
1 1 1 3   19 29 o 21.09527 4.213696  73.37144       23.96505 20.51199      55.8   0.000000       0.000000 73.37144       23.96505 ?        ?        21.09527 4.213696 ?              ?        0.03 
1 1 1 3   19 30 o 18.24516 4.687171  58.18917       24.01847 7.794814      -90.9  0.000000       0.000000 58.18917       24.01847 ?        ?        18.24516 4.687171 ?              ?        0.01 
1 1 1 3   20 0  o 91.49922 2.780442  1172.568       70.99664 46.81789      70.8   1172.568       70.99664 0.000000       0.000000 91.49922 2.780442 ?        ?        ?              ?        0.16 
1 1 1 3   20 1  o 136.9236 1.727356  2620.735       66.08016 45.51733      132.5  2717.531       135.8135 2590.713       75.63667 139.2446 3.493793 136.1226 1.988802 3.121994       4.020189 0.22 
1 1 1 3   20 2  o 151.8450 1.854092  3223.470       78.65797 40.98906      -149.6 3332.461       161.7993 3189.740       90.01024 154.2028 3.755550 151.0293 2.133143 3.173508       4.319080 0.23 
1 1 1 3   20 3  o 91.20779 1.398452  1162.649       35.63611 47.56445      -169.8 1229.096       74.29129 1142.791       40.61359 93.66618 2.842150 90.41869 1.607690 3.247498       3.265346 0.16 
1 1 1 3   20 4  o 88.71815 1.558383  1100.201       38.62759 39.41694      111.2  1410.519       80.74236 1008.098       43.98801 100.3382 2.883202 84.91269 1.854176 15.42546       3.427947 0.13 
1 1 1 3   20 5  o 270.5110 2.952505  10245.98       223.1446 76.99435      -57.1  10335.40       451.4875 10217.08       256.6876 270.7267 5.969029 270.0270 3.402411 0.6997070      6.870641 0.62 
1 1 1 3   20 6  o 37.36372 1.256585  195.3257       13.09889 60.42015      34.2   192.6908       29.82883 195.9553       14.57990 36.98338 2.910247 37.41707 1.397132 -0.4336967     3.228237 0.08 
1 1 1 3   20 7  o 83.29420 1.376815  969.7175       32.04063 25.71821      -127.1 871.4052       64.69165 1001.673       36.88206 78.82861 2.942500 84.64899 1.559490 -5.820381      3.330213 0.08 
1 1 1 3   20 8  o 36.23643 1.379302  183.8019       13.93869 48.34460      29.2   169.6317       21.33297 194.3580       18.41249 34.75127 2.208630 37.24020 1.774767 -2.488937      2.833345 0.07 
1 1 1 3   20 9  o 60.54293 1.147141  512.2602       19.40400 69.00018      127.4  513.3626       31.14457 511.5608       24.80702 60.55994 1.842857 60.49347 1.467761 0.6647873E-01  2.355938 0.16 
1 1 1 3   20 10 o 43.12937 1.624288  260.4537       19.53756 64.97882      -73.9  259.0249       21.46338 267.3608       47.19139 43.00003 1.790481 43.45966 3.928956 -0.4596252     4.317698 0.10 
1 1 1 3   20 11 o 38.11490 1.409597  203.3644       14.98483 41.76876      123.7  201.7379       18.86308 206.1466       24.67064 37.93805 1.784620 38.30801 2.315865 -0.3699646     2.923713 0.06 
1 1 1 3   20 12 o 96.06008 1.659879  1290.433       44.54819 62.27589      120.4  1289.422       54.36536 1292.499       77.71976 95.99702 2.026999 95.98720 2.901391 0.9826660E-02  3.539321 0.20 
1 1 1 3   20 13 o 49.44448 1.395786  342.0770       19.26250 37.36708      -56.9  334.7195       24.15750 354.9214       31.91858 48.88488 1.771681 50.29821 2.277236 -1.413330      2.885248 0.06 
1 1 1 3   20 14 o 128.2212 2.430248  2303.218       87.06052 32.85418      18.8   2117.879       117.9983 2524.650       128.9773 122.7310 3.444612 134.0074 3.447740 -11.27641      4.873629 0.14 
1 1 1 3   20 15 o 81.48635 1.454611  928.6625       33.11636 67.92252      -91.4  898.2000       43.21732 971.9909       51.54198 80.10308 1.931069 83.27204 2.217368 -3.168961      2.940365 0.18 
1 1 1 3   20 16 o 35.85405 1.534759  180.1705       15.33852 21.04166      30.2   187.9051       18.60461 163.7561       27.10279 36.59264 1.825533 34.03103 2.877489 2.561607       3.407713 0.03 
1 1 1 3   20 17 o 50.14211 1.699817  352.3920       23.77866 15.17949      100.6  367.4291       25.81323 268.1247       61.10663 51.19103 1.807673 43.08691 5.179878 8.104118       5.486239 0.03 
1 1 1 3   20 18 o 59.16981 1.426943  490.0385       23.58944 78.12403      -54.9  489.2429       30.63395 491.1974       36.97446 59.05262 1.859064 59.11303 2.242830 -0.6041336E-01 2.913143 0.18 
1 1 1 3   20 19 o 46.51860 1.989421  304.3584       25.79646 83.44092      98.4   292.9510       28.44889 357.1176       61.18179 45.59525 2.240094 49.75836 4.447790 -4.163113      4.980046 0.18 
1 1 1 3   20 20 o 45.06639 1.432996  284.9330       18.02006 30.42287      -70.9  292.7177       22.97646 272.4924       29.04577 45.62169 1.806176 43.90567 2.376696 1.716019       2.985122 0.07 
1 1 1 3   20 21 o 38.57531 1.875340  209.7996       20.15101 13.93624      104.0  237.3782       34.65878 195.7162       24.76742 40.73662 3.067752 37.14506 2.399377 3.591557       3.894626 0.03 
1 1 1 3   20 22 o 43.96208 1.817731  272.6670       22.27824 27.40227      112.1  260.6768       37.22004 279.3609       27.81019 42.56421 3.152206 44.38406 2.250014 -1.819847      3.872850 0.07 
1 1 1 3   20 23 o 19.22651 2.104822  52.97500       11.12191 13.90494      -96.5  62.83761       13.88654 35.32982       18.57424 20.87918 2.425604 15.22459 4.220344 5.654592       4.867736 0.02 
1 1 1 3   20 24 o 36.85242 1.616772  192.1743       16.60609 31.19323      68.8   181.4409       20.32931 213.6977       28.78787 35.66827 2.048615 38.43854 2.697728 -2.770267      3.387412 0.08 
1 1 1 3   20 25 o 17.64282 2.357130  45.43769       11.32839 22.74487      -84.0  40.41248       14.51680 53.26364       18.11598 16.30202 3.300619 18.64830 3.607516 -2.346283      4.889607 0.03 
1 1 1 3   20 26 o 17.85571 2.711753  47.49952       13.10335 12.37147      -174.2 60.13708       19.04197 36.13309       18.05894 19.72079 3.588168 15.01820 4.160727 4.702592       5.494233 0.02 
1 1 1 3   20 27 o 21.60369 2.388971  68.68542       14.17887 15.20751      8.2    90.92177       22.92208 54.90409       18.04545 24.25890 3.481636 18.70897 3.582708 5.549931       4.995757 0.02 
1 1 1 3   20 28 o 9.440843 4.042140  4.405724       18.99599 13.47649      116.3  0.000000       0.000000 4.405724       18.99599 ?        ?        9.440843 4.042140 ?              ?        0.01 
1 1 1 3   20 29 o 25.83692 3.695901  106.8488       25.92001 5.715159      9.4    0.000000       0.000000 106.8488       25.92001 ?        ?        25.83692 3.695901 ?              ?        0.01 
1 1 1 3   21 0  o 18.59826 1.802382  48.81675       9.248212 56.91081      53.4   44.93571       17.08568 50.42507       10.99878 17.58530 3.598886 18.86854 2.123199 -1.283243      4.178512 0.04 
1 1 1 3   21 1  o 123.8173 1.628936  2143.236       56.35032 52.98693      -108.9 2268.747       117.2233 2105.516       64.26228 127.2005 3.301276 122.7080 1.874444 4.492485       3.796309 0.26 
1 1 1 3   21 2  o 51.79169 1.367843  375.1761       19.77547 22.56870      144.4  455.8502       38.54328 346.3513       23.03905 57.02515 2.424732 49.74578 1.659993 7.279373       2.938521 0.05 
1 1 1 3   21 3  o 126.5118 1.652529  2237.621       58.41050 41.88109      165.1  2318.400       120.2267 2212.663       66.82742 128.5738 3.349714 125.7881 1.901535 2.785706       3.851807 0.21 
1 1 1 3   21 4  o 89.62168 1.400991  1122.688       35.07997 75.53513      -55.3  1237.880       75.25451 1090.708       39.65160 93.97656 2.869533 88.32792 1.606763 5.648643       3.288755 0.26 
1 1 1 3   21 5  o 77.63213 1.579458  842.5489       34.25787 57.18200      -147.8 894.1309       60.72479 818.4680       41.49087 79.86684 2.725369 76.47509 1.943452 3.391747       3.347334 0.18 
1 1 1 3   21 6  o 147.8987 1.829380  3058.968       75.59254 68.43402      61.3   3114.753       155.0818 3041.583       86.57368 148.9434 3.729671 147.4526 2.101468 1.490875       4.280959 0.37 
1 1 1 3   21 7  o 80.52085 1.358191  906.2852       30.55485 44.79827      15.4   858.0372       61.34204 922.2062       35.23732 78.21906 2.811524 81.21736 1.552899 -2.998299      3.211878 0.15 
1 1 1 3   21 8  o 86.56314 1.669691  1047.779       40.38128 34.15588      -162.7 850.5893       65.29190 1169.929       51.38834 77.85102 3.007474 91.44979 2.011273 -13.59877      3.618027 0.12 
1 1 1 3   21 9  o 81.72481 1.736236  934.0463       39.64363 58.62603      -57.6  939.8773       46.76257 919.1483       74.74664 81.96216 2.042087 80.88540 3.314605 1.076759       3.893164 0.18 
1 1 1 3   21 10 o 63.34069 1.174626  560.7640       20.78708 55.62888      122.7  577.5929       33.51728 550.2451       26.49886 64.23052 1.869730 62.73272 1.511897 1.497807       2.404521 0.13 
1 1 1 3   21 11 o 105.4746 1.509524  1555.585       44.48347 30.16656      -102.2 1632.047       88.22800 1529.522       51.50969 107.8530 2.930665 104.5690 1.763093 3.284012       3.420130 0.11 
1 1 1 3   21 12 o 145.6307 1.850330  2967.352       75.28579 83.29213      -99.9  2932.910       103.3534 3006.285       109.8871 144.6799 2.556852 146.4559 2.685525 -1.776001      3.708037 0.40 
1 1 1 3   21 13 o 89.35213 2.070630  1117.754       51.69138 36.77489      76.4   1045.763       72.58013 1191.856       73.63662 86.26862 3.015940 92.13010 2.864240 -5.861481      4.159298 0.12 
1 1 1 3   21 14 o 44.03225 1.525079  271.5352       18.73346 13.40308      -172.7 263.5641       21.74550 294.4788       36.89290 43.35854 1.798988 45.71074 2.903786 -2.352200      3.415895 0.02 
1 1 1 3   21 15 o 54.80689 1.407063  420.4310       21.52782 31.16196      -82.7  426.3224       27.23821 410.6262       35.13881 55.15884 1.769763 54.07151 2.331468 1.087330       2.927081 0.06 
1 1 1 3   21 16 o 11.45168 2.896046  19.15250       9.270288 16.42457      -132.3 15.61348       10.18214 36.29885       22.41216 10.50530 3.189621 15.86908 4.712842 -5.363781      5.690743 0.01 
1 1 1 3   21 17 o 29.19244 1.627978  119.7243       13.22531 31.69023      -142.3 125.4323       15.72783 105.9452       24.43645 29.85311 1.895471 27.20592 3.281046 2.647188       3.789204 0.04 
1 1 1 3   21 18 o 22.92971 2.011261  74.38251       12.75445 43.78826      27.5   75.29013       13.18216 61.07284       50.47980 23.06204 2.067794 20.88114 7.168337 2.180901       7.460618 0.05 
1 1 1 3   21 19 o 6.915850 2.706464  4.047615       7.592841 39.82281      76.5   0.7255995      8.508523 17.03742       16.82498 6.514980 2.743705 11.63508 4.128639 -5.120102      4.957174 0.01 
1 1 1 3   21 20 o 38.81033 1.643307  211.8982       17.77841 46.47289      -117.8 259.5309       25.21818 164.8332       25.06743 42.86538 2.112204 34.01667 2.658695 8.848705       3.395595 0.11 
1 1 1 3   21 21 o 35.86759 1.963345  181.9299       19.59974 18.61618      56.5   230.3122       34.44197 158.7582       23.83549 40.02489 3.104223 33.34772 2.578285 6.677166       4.035314 0.04 
1 1 1 3   21 22 o 33.36163 1.960590  157.8776       18.19392 14.31069      -75.6  178.2151       31.63185 147.8231       22.24117 34.99681 3.273050 32.12546 2.497587 2.871349       4.117135 0.03 
1 1 1 3   21 23 o 19.12223 1.995263  52.43893       10.50316 28.90944      157.3  59.32553       13.10676 40.08015       17.55823 20.25263 2.360545 16.13719 3.931226 4.115440       4.585489 0.04 
1 1 1 3   21 24 o 44.31889 1.540938  277.9350       19.05126 11.71555      -0.2   258.6577       23.10088 318.9232       33.68488 42.59007 1.946521 46.95001 2.577854 -4.359940      3.230212 0.04 
1 1 1 3   21 25 o 21.39152 2.145151  66.32181       12.64783 8.135553      100.1  65.17387       15.58072 68.53985       21.65765 20.97812 2.722490 20.97459 3.837147 0.3532410E-02  4.704854 0.01 
1 1 1 3   21 26 o 32.10760 2.855564  153.6561       25.34901 12.45454      169.1  153.6561       25.34901 0.000000       0.000000 32.10760 2.855564 ?        ?        ?              ?        0.03 
1 1 1 3   21 27 o 20.54599 4.060926  68.80721       22.48442 17.46759      3.6    0.000000       0.000000 68.80721       22.48442 ?        ?        20.54599 4.060926 ?              ?        0.03 
1 1 1 3   21 28 o 39.20588 2.949356  233.5588       32.06960 8.258183      -88.5  0.000000       0.000000 233.5588       32.06960 ?        ?        39.20588 2.949356 ?              ?        0.02 
1 1 1 3   21 29 o 31.83211 3.361374  159.1943       29.44369 7.297091      -56.6  0.000000       0.000000 159.1943       29.44369 ?        ?        31.83211 3.361374 ?              ?        0.02 
1 1 1 3   22 0  f 113.0309 1.551148  1786.150       48.98481 51.73110      79.7   1848.036       99.11201 1766.146       56.34795 114.7967 3.093016 112.3813 1.794624 2.415398       3.575950 0.25 
1 1 1 3   22 1  o 85.70025 1.379901  1026.639       33.04007 29.92813      -49.3  1054.547       66.39802 1017.454       38.09079 86.73390 2.743481 85.30689 1.598178 1.427010       3.175037 0.11 
1 1 1 3   22 2  o 81.12325 1.352910  919.8927       30.66374 93.02261      37.5   935.1899       61.91116 914.9205       35.29721 81.67444 2.716920 80.89548 1.561727 0.7789536      3.133791 0.30 
1 1 1 3   22 3  o 53.04907 1.381316  393.6527       20.45559 16.98127      62.9   438.4717       39.37005 377.0796       23.94073 55.90710 2.527041 51.90437 1.653015 4.002735       3.019668 0.04 
1 1 1 3   22 4  o 69.03709 1.301164  666.1960       25.09721 61.25770      -29.4  763.6970       54.09685 639.4552       28.33053 73.80322 2.627723 67.63080 1.499337 6.172417       3.025382 0.17 
1 1 1 3   22 5  o 88.50846 1.645487  1095.392       40.69022 21.14943      -15.5  1188.610       73.11413 1053.565       48.97553 92.06569 2.845866 86.78098 2.019965 5.284706       3.489873 0.08 
1 1 1 3   22 6  o 56.26956 1.273108  442.5772       20.01473 17.67936      -117.4 445.7286       41.84621 441.6425       22.79061 56.34974 2.665547 56.18625 1.453047 0.1634827      3.035866 0.04 
1 1 1 3   22 7  o 33.83331 2.406221  161.0678       22.59682 22.44595      15.3   177.6422       27.87045 129.2690       38.60394 35.49349 2.834029 29.92739 4.777460 5.566097       5.554804 0.03 
1 1 1 3   22 8  o 81.72858 1.374937  933.8134       31.39552 19.73871      -157.0 912.6552       63.55344 940.6436       36.10918 80.64945 2.824867 82.01714 1.575804 -1.367683      3.234661 0.06 
1 1 1 3   22 9  o 131.0660 1.993186  2403.806       72.98754 34.85506      57.6   2324.129       123.2861 2446.800       90.56370 128.6155 3.433986 132.1752 2.452411 -3.559692      4.219785 0.17 
1 1 1 3   22 10 o 52.03242 1.352348  378.7781       19.64288 6.906554      -125.6 336.4927       45.59454 388.4151       21.76642 48.83919 3.361950 52.68282 1.480259 -3.843636      3.673401 0.01 
1 1 1 3   22 11 f 89.72038 1.454068  1125.699       36.44909 27.87440      -138.2 1095.033       73.28809 1135.777       42.01354 88.29185 2.975245 90.10599 1.668879 -1.814140      3.411340 0.09 
1 1 1 3   22 12 o 21.85965 1.476859  67.13723       8.966777 83.93811      24.1   80.63308       17.73251 62.50079       10.39352 23.82459 2.712233 21.05845 1.783298 2.766138       3.245976 0.07 
1 1 1 3   22 13 o 116.6193 1.450839  1902.326       47.27162 52.85870      -134.3 1836.223       71.75942 1953.002       62.83107 114.4720 2.243720 118.1071 1.904090 -3.635086      2.942760 0.22 
1 1 1 3   22 14 o 31.94248 1.213176  142.8855       10.80720 52.42828      -154.4 175.0337       17.31998 122.3884       13.82975 35.31553 1.760934 29.52229 1.683673 5.793232       2.436317 0.07 
1 1 1 3   22 15 o 9.737519 2.922719  13.46105       8.584537 27.52773      58.0   13.71417       9.161080 11.63783       24.58680 9.871642 3.031015 12.20208 4.840828 -2.330441      5.711451 0.01 
1 1 1 3   22 16 o 26.40376 1.908155  98.25601       13.98140 24.17950      -88.2  104.2296       14.45486 11.52516       55.07881 27.19778 1.914490 16.77489 7.017187 10.42289       7.273664 0.03 
1 1 1 3   22 17 f 69.27788 1.409116  672.1968       27.27421 50.37701      41.6   651.5908       35.11782 703.5190       43.29693 68.11979 1.846904 70.70984 2.194282 -2.590050      2.868088 0.18 
1 1 1 3   22 18 o 30.53770 1.514123  131.0759       12.87810 37.16199      -168.2 127.8605       15.65513 137.8058       22.64867 30.11108 1.870116 31.12672 2.628901 -1.015648      3.226213 0.06 
1 1 1 3   22 19 f 15.76478 2.117744  35.63700       9.091933 30.48327      -29.0  45.14536       10.72746 11.38934       17.13086 17.75839 2.209805 10.64774 4.093055 7.110655       4.651487 0.03 
1 1 1 3   22 20 o 66.54727 1.402079  621.6213       26.06835 7.177686      -173.0 650.1734       34.87788 585.4833       39.23863 67.91693 1.839761 64.32805 2.186424 3.588882       2.857476 0.03 
1 1 1 3   22 21 o 10.10881 2.950501  14.96193       8.848539 17.82546      -18.3  19.05710       10.80285 6.613030       15.42470 11.34863 3.244457 9.428073 3.802241 1.920553       4.998354 0.01 
1 1 1 3   22 22 o 35.64413 1.470075  179.3018       14.60848 18.55075      46.2   191.3521       18.90243 161.4302       23.01978 36.71767 1.848549 33.50364 2.476738 3.214039       3.090528 0.05 
1 1 1 3   22 23 o 8.345054 2.883927  9.333272       8.175104 7.680965      133.5  10.32240       9.659389 6.836035       15.34808 8.861089 3.129783 9.324986 3.781197 -0.4638968     4.908462 0.00 
1 1 1 3   22 24 o 9.305752 3.043970  12.47379       9.113615 27.20352      -92.2  9.774954       11.28046 17.54633       15.46506 8.978264 3.350666 11.17008 3.958795 -2.191813      5.186427 0.02 
1 1 1 3   22 25 o 32.61090 1.767829  152.3546       16.04675 24.77707      170.6  182.8366       24.24642 128.5977       21.40527 35.32503 2.472320 29.51143 2.623401 5.813602       3.604802 0.06 
1 1 1 3   22 26 o 13.27022 4.335300  28.74129       18.48896 9.184792      21.5   0.000000       0.000000 28.74129       18.48896 ?        ?        13.27022 4.335300 ?              ?        0.01 
1 1 1 3   22 27 o 23.27704 3.693587  86.75858       23.21949 17.40460      -106.7 0.000000       0.000000 86.75858       23.21949 ?        ?        23.27704 3.693587 ?              ?        0.03 
1 1 1 3   22 28 o 19.56383 4.299000  65.46520       22.85530 16.36980      35.1   0.000000       0.000000 65.46520       22.85530 ?        ?        19.56383 4.299000 ?              ?        0.03 
1 1 1 3   23 0  f 33.46705 1.660184  157.0141       15.47485 64.86183      -33.6  0.000000       0.000000 157.0141       15.47485 ?        ?        33.46705 1.660184 ?              ?        0.10 
1 1 1 3   23 1  o 62.91689 1.292341  553.3437       22.71722 45.53207      112.7  614.7389       45.96790 533.5035       26.13129 66.21137 2.489346 61.77125 1.514131 4.440125       2.913664 0.13 
1 1 1 3   23 2  o 96.51116 1.448481  1302.243       39.05719 23.14001      -26.0  1466.092       83.31538 1256.093       44.21680 102.2334 2.919891 94.77285 1.669908 7.460548       3.363682 0.10 
1 1 1 3   23 3  o 73.74590 1.328219  760.2576       27.36645 8.455419      11.5   781.4574       55.38847 753.4110       31.47685 74.64140 2.660258 73.40447 1.534822 1.236931       3.071262 0.03 
1 1 1 3   23 4  o 39.86676 1.320699  222.4251       14.69014 105.5894      169.7  221.1456       29.58050 222.8439       16.92469 39.63982 2.686810 39.89263 1.521296 -0.2528114     3.087603 0.18 
1 1 1 3   23 5  o 87.30011 1.557761  1065.733       37.99501 55.93914      140.3  1184.599       72.66519 1021.007       44.57375 91.88976 2.833791 85.42976 1.867494 6.460007       3.393804 0.20 
1 1 1 3   23 6  o 179.5564 3.051141  4521.912       153.0643 92.27295      12.7   4480.203       211.2055 4568.050       222.1393 178.3954 4.237509 180.0767 4.415267 -1.681244      6.119728 0.55 
1 1 1 3   23 7  o 80.14030 1.367390  897.9449       30.61640 104.2959      -138.5 909.5996       63.36807 894.3958       34.96873 80.49911 2.821895 79.97130 1.565074 0.5278168      3.226848 0.32 
1 1 1 3   23 8  o 11.51541 2.341221  19.24555       7.275461 32.91063      23.0   30.44094       21.72683 17.83165       7.721225 14.80160 4.687074 11.06116 2.550599 3.740437       5.336124 0.01 
1 1 1 3   23 9  o 109.2739 1.829083  1670.921       55.84199 23.45054      -31.2  1719.703       98.08503 1647.526       67.92484 110.6225 3.176864 108.4598 2.241553 2.162659       3.888062 0.10 
1 1 1 3   23 10 o 143.9955 1.828654  2901.923       73.56840 66.76397      131.9  2776.733       143.9851 2946.153       85.58309 140.4132 3.673431 145.0438 2.111923 -4.630569      4.237253 0.35 
1 1 1 3   23 11 o 43.22615 1.550972  261.7413       18.70065 38.72293      -10.0  0.000000       0.000000 261.7413       18.70065 ?        ?        43.22615 1.550972 ?              ?        0.07 
1 1 1 3   23 12 o 37.13850 1.555584  193.3227       16.10519 80.12296      160.9  168.4946       40.79529 197.9066       17.52897 34.24944 4.362147 37.56717 1.674286 -3.317722      4.672426 0.12 
1 1 1 3   23 13 o 10.03939 2.247239  14.69206       6.145853 17.54816      -135.8 6.493437       18.84435 15.66791       6.501331 10.35627 4.193278 10.36738 2.304261 -0.1110649E-01 4.784684 0.01 
1 1 1 3   23 14 o 21.76701 1.504316  66.63622       9.092205 36.98093      11.9   77.95573       18.21460 62.87968       10.49298 23.36955 2.848489 21.11006 1.796134 2.259497       3.367489 0.03 
1 1 1 3   23 15 o 99.21014 1.852822  1380.158       51.35712 34.29437      123.1  1443.195       59.72175 1201.214       100.6223 101.3943 2.108181 91.87387 3.929120 9.520470       4.458970 0.16 
1 1 1 3   23 16 o 72.95947 1.278090  745.2947       26.05276 9.069963      -116.4 712.3008       37.23170 776.9498       36.46849 71.20960 1.873013 74.41843 1.753987 -3.208824      2.566057 0.04 
1 1 1 3   23 17 o 31.80984 1.550756  142.2629       13.74058 45.95324      76.7   147.5040       16.43066 130.0710       25.05998 32.35259 1.825156 30.13853 3.016601 2.214060       3.525773 0.09 
1 1 1 3   23 18 o 36.60293 1.391777  188.1748       14.20707 32.85895      -121.4 182.4695       17.74412 198.3645       23.71344 35.98266 1.770459 37.41578 2.279261 -1.433125      2.886097 0.08 
1 1 1 3   23 19 o 9.439075 2.653077  13.01741       7.285876 29.65399      -73.6  11.37220       8.360079 18.21372       14.85758 9.036398 2.912390 11.52739 3.890126 -2.490995      4.859536 0.02 
1 1 1 3   23 20 o 26.87297 1.522035  101.9373       11.38077 22.04593      46.0   94.62866       14.07893 115.7178       19.33220 25.79730 1.968230 28.41105 2.459677 -2.613752      3.150229 0.04 
1 1 1 3   23 21 o 23.23221 1.668173  76.60995       10.75578 15.87820      170.1  75.33674       13.33284 78.98269       18.20104 22.93064 2.104564 23.24515 2.862967 -0.3145142     3.553276 0.03 
1 1 1 3   23 22 o 8.805346 2.895426  10.93154       8.241277 9.819298      138.3  10.65821       9.696393 11.64277       15.64130 8.949308 3.137848 10.17751 3.911379 -1.228206      5.014477 0.01 
1 1 1 3   23 23 o 14.89267 2.439393  32.81161       9.798892 10.44871      50.0   28.93226       12.70455 38.50825       15.39534 13.68795 3.349790 15.73971 3.581767 -2.051755      4.904095 0.01 
1 1 1 3   23 24 o 36.40040 1.631407  188.9904       16.54910 20.22873      -99.2  201.4755       23.93476 177.5546       22.90698 37.20385 2.314121 34.88683 2.364114 2.317020       3.308201 0.06 
1 1 1 3   23 26 o 22.58046 3.585322  81.23949       21.86381 17.21671      -120.9 0.000000       0.000000 81.23949       21.86381 ?        ?        22.58046 3.585322 ?              ?        0.03 
1 1 1 3   23 27 o 37.89614 2.791332  218.2810       29.34667 9.105721      32.4   0.000000       0.000000 218.2810       29.34667 ?        ?        37.89614 2.791332 ?              ?        0.03 
1 1 1 3   24 0  o 111.0566 1.550356  1724.811       48.10461 33.43731      -45.5  1891.769       100.3359 1674.980       54.81525 116.0787 3.096572 109.4206 1.793046 6.658089       3.578236 0.17 
1 1 1 3   24 1  f 78.07995 1.588938  852.6224       34.66228 29.05839      -110.2 0.000000       0.000000 852.6224       34.66228 ?        ?        78.07995 1.588938 ?              ?        0.10 
1 1 1 3   24 2  o 20.16467 2.094804  57.52558       11.62994 17.02326      -9.6   0.000000       0.000000 57.52558       11.62994 ?        ?        20.16467 2.094804 ?              ?        0.01 
1 1 1 3   24 3  o 150.1513 1.857149  3154.553       77.90884 18.83780      -54.7  3342.010       162.6954 3098.778       88.74561 154.1599 3.777400 148.7795 2.134976 5.380386       4.338995 0.12 
1 1 1 3   24 4  o 108.5848 1.548133  1648.986       46.96651 55.29008      -172.0 1682.272       94.66078 1638.116       54.09434 109.4437 3.098887 108.2055 1.789334 1.238190       3.578382 0.25 
1 1 1 3   24 5  o 159.8503 2.261403  3578.547       100.9955 19.46449      -94.3  3771.697       181.5217 3491.948       121.5457 163.6775 3.969436 157.8073 2.756777 5.870178       4.832829 0.13 
1 1 1 3   24 6  o 68.41167 1.457766  654.5098       27.86306 28.42900      117.2  711.1797       53.48750 633.4043       32.64176 71.16748 2.694916 67.26176 1.738436 3.905724       3.206982 0.08 
1 1 1 3   24 7  o 42.70399 1.321357  255.2379       15.74623 31.11667      -70.4  266.2150       33.93379 252.2257       17.77587 43.47133 2.808988 42.43919 1.501543 1.032139       3.185129 0.06 
1 1 1 3   24 8  o 20.35793 1.678372  58.38258       9.461523 54.47769      -15.5  54.46522       23.22928 59.16174       10.35983 19.25985 4.411880 20.47824 1.829975 -1.218395      4.776348 0.05 
1 1 1 3   24 9  o 28.97573 1.651888  117.8684       13.31750 19.08494      89.6   0.000000       0.000000 117.8684       13.31750 ?        ?        28.97573 1.651888 ?              ?        0.02 
1 1 1 3   24 10 o 38.38422 1.407544  206.3723       15.06917 12.54062      168.2  255.1386       35.01211 195.2848       16.69457 42.50792 2.966690 37.32204 1.604778 5.185875       3.372916 0.02 
1 1 1 3   24 11 o 101.2086 1.547488  1433.461       43.75778 12.81870      142.1  1465.710       89.94961 1423.463       50.08346 102.0067 3.159976 100.8264 1.777908 1.180321       3.625797 0.06 
1 1 1 3   24 12 o 19.32991 1.809218  52.79601       9.657299 41.88576      -72.3  60.07979       25.64358 51.59226       10.42480 20.16195 4.647591 19.08394 1.984120 1.078014       5.053398 0.04 
1 1 1 3   24 13 o 19.38820 1.850101  53.16440       9.900376 25.40509      134.8  0.000000       0.000000 53.16440       9.900376 ?        ?        19.38820 1.850101 ?              ?        0.02 
1 1 1 3   24 14 o 56.86320 1.919504  454.2230       30.45146 14.03683      -76.6  446.0715       33.87877 488.5064       69.47864 56.30871 2.157473 58.33886 4.292739 -2.030151      4.804404 0.04 
1 1 1 3   24 15 o 39.44776 1.281388  218.1504       14.10383 4.988610      123.5  231.7717       24.85706 211.6830       17.12786 40.52539 2.203682 38.82188 1.582439 1.703506       2.712992 0.01 
1 1 1 3   24 16 o 45.82964 1.199118  294.3756       15.34073 33.53757      86.2   283.6078       24.47088 301.3472       19.69028 44.85999 1.957158 46.32311 1.523472 -1.463123      2.480209 0.10 
1 1 1 3   24 17 o 16.76806 1.727733  39.94208       7.978406 43.29849      -73.3  -9.101726      23.35458 46.42195       8.489130 9.484884 4.253955 18.09470 1.699074 -8.609812      4.580719 0.05 
1 1 1 3   24 18 o 36.39213 1.153555  185.8383       11.71406 19.40275      139.8  181.3741       17.79356 189.2531       15.56215 35.84094 1.782533 36.66507 1.522482 -0.8241310     2.344222 0.05 
1 1 1 3   24 19 o 13.95465 2.057617  28.14247       7.781775 28.26344      2.8    31.27886       9.470176 21.62209       13.65462 14.64778 2.396887 12.11657 3.696680 2.531207       4.405735 0.03 
1 1 1 3   24 20 o 33.50639 1.387724  158.3183       12.96285 29.34337      147.6  159.3810       16.66208 156.6889       20.63220 33.51629 1.785800 33.08388 2.245429 0.4324112      2.868978 0.08 
1 1 1 3   24 21 o 16.53726 2.320706  39.93803       10.42779 18.17732      -118.6 40.57433       10.77558 30.55552       41.37807 16.65136 2.384175 15.52580 6.239389 1.125563       6.679391 0.02 
1 1 1 3   24 22 o 7.392811 2.737459  6.470886       7.501583 21.20051      -19.1  9.538706       9.398401 1.085417       12.45233 8.576758 3.080984 7.673422 3.278738 0.9033365      4.499177 0.01 
1 1 1 3   24 23 o 31.52187 1.959540  143.1649       17.17212 4.703637      78.3   143.1649       17.17212 0.000000       0.000000 31.52187 1.959540 ?        ?        ?              ?        0.01 
1 1 1 3   24 24 o 17.01406 3.190008  45.01307       14.60693 8.172604      -162.4 0.000000       0.000000 45.01307       14.60693 ?        ?        17.01406 3.190008 ?              ?        0.01 
1 1 1 3   24 25 o 25.64093 2.988639  100.8332       21.00914 11.37369      77.4   0.000000       0.000000 100.8332       21.00914 ?        ?        25.64093 2.988639 ?              ?        0.03 
1 1 1 3   24 26 o 14.20665 4.141077  34.58503       17.44056 15.85077      -145.6 0.000000       0.000000 34.58503       17.44056 ?        ?        14.20665 4.141077 ?              ?        0.02 
1 1 1 3   25 0  o 51.25658 1.315809  367.5976       18.82756 61.04547      -177.4 400.0863       35.28481 354.6656       22.26152 53.38285 2.371706 50.32795 1.585173 3.054897       2.852676 0.14 
1 1 1 3   25 1  o 120.2385 1.622147  2022.499       54.49351 12.29339      -173.1 2165.623       112.4186 1978.540       62.30251 124.1131 3.244760 118.8961 1.875543 5.216980       3.747817 0.07 
1 1 1 3   25 2  o 24.20658 1.632372  82.34640       10.97530 15.74796      42.0   71.90096       20.23215 86.70190       13.06465 22.37816 3.337918 24.81616 1.898729 -2.438002      3.840165 0.02 
1 1 1 3   25 3  o 55.57691 3.441739  435.9891       53.17984 52.16804      138.9  0.000000       0.000000 435.9891       53.17984 ?        ?        55.57691 3.441739 ?              ?        0.13 
1 1 1 3   25 4  o 87.26845 1.418141  1065.130       34.57701 60.17712      41.4   1245.901       74.44984 1015.415       39.04325 94.17760 2.832691 85.19064 1.640375 8.986954       3.273373 0.23 
1 1 1 3   25 5  o 85.87274 1.420267  1031.381       34.07502 53.01322      1.9    1116.613       70.15778 1005.068       38.98162 89.14748 2.820348 84.75257 1.646251 4.394913       3.265656 0.20 
1 1 1 3   25 6  f 45.36385 1.351109  288.0641       17.10514 25.75196      -128.9 347.1871       36.38967 271.2958       19.37958 49.67481 2.631377 44.00567 1.578808 5.669140       3.068678 0.05 
1 1 1 3   25 7  o 126.6989 1.689825  2246.825       59.81711 28.78302      133.6  2461.629       127.8785 2186.661       67.67768 132.1626 3.466197 124.9528 1.938602 7.209801       3.971485 0.16 
1 1 1 3   25 8  o 27.30734 1.558659  104.6887       11.84224 13.18423      -61.0  101.4061       26.61232 105.4992       13.22365 26.56856 3.684130 27.39687 1.736521 -0.8283024     4.072876 0.02 
1 1 1 3   25 9  o 6.933718 2.731374  3.784889       7.777044 39.48597      135.7  9.351899       21.80845 2.973795       8.324332 11.37713 4.544128 6.931868 2.794047 4.445259       5.334397 0.01 
1 1 1 3   25 10 o 27.34944 1.922312  105.3361       14.59514 34.15626      -8.3   102.0745       27.86359 106.5693       17.13372 26.59512 3.862821 27.46910 2.252287 -0.8739872     4.471486 0.05 
1 1 1 3   25 11 o 30.69608 1.544264  132.2645       13.20135 14.62430      175.2  156.5397       29.88408 126.3788       14.71497 33.14735 3.269380 29.98100 1.764521 3.166351       3.715156 0.02 
1 1 1 3   25 12 o 81.85683 1.458835  938.3114       33.36353 18.13449      97.8   905.3983       65.39171 949.8944       38.79257 80.06242 2.928299 82.32687 1.686538 -2.264458      3.379252 0.08 
1 1 1 3   25 13 o 23.77835 1.699553  79.69807       11.21641 4.954211      29.5   80.43741       26.47796 79.53638       12.38229 23.38076 4.208082 23.72994 1.883071 -0.3491821     4.610196 0.01 
1 1 1 3   25 14 o 86.59534 1.478856  1051.391       35.77926 8.296783      -62.7  936.3357       68.27903 1094.944       42.00880 81.19839 3.014977 88.31807 1.702472 -7.119675      3.462440 0.05 
1 1 1 3   25 15 o 20.09345 1.836732  57.24285       10.19734 24.35738      78.9   0.000000       0.000000 57.24285       10.19734 ?        ?        20.09345 1.836732 ?              ?        0.03 
1 1 1 3   25 16 o 23.60920 1.558473  78.64034       10.22246 16.99038      -35.5  48.22043       24.30396 85.17869       11.26762 17.79927 4.784709 24.56073 1.651629 -6.761457      5.061751 0.03 
1 1 1 3   25 17 o 49.51226 1.316494  344.3515       18.19521 11.11720      -154.3 332.1003       39.20297 347.7152       20.54173 48.10226 2.930953 49.71757 1.480473 -1.615303      3.283639 0.04 
1 1 1 3   25 18 o 44.24072 1.157172  274.8619       14.29085 21.88912      -16.5  310.2792       24.82939 257.3171       17.47564 46.80078 1.902868 42.73613 1.465785 4.064648       2.401965 0.08 
1 1 1 3   25 19 o 35.10907 1.393086  173.8716       13.63782 21.40347      173.7  152.3593       18.11435 202.0205       20.72099 32.69452 1.992525 37.66986 1.975725 -4.975338      2.806002 0.06 
1 1 1 3   25 20 o 36.04000 1.805387  184.9895       18.12094 10.61450      167.0  184.9895       18.12094 0.000000       0.000000 36.04000 1.805387 ?        ?        ?              ?        0.03 
1 1 1 3   25 21 o 15.95952 1.747713  36.65567       7.665637 13.89352      11.8   37.84399       9.927997 34.90134       12.06289 16.06160 2.276072 15.17940 2.950677 0.8821917      3.726526 0.02 
1 1 1 3   25 22 f 6.264264 2.363015  4.348448       5.642445 14.29825      -9.7   2.878383       6.964330 7.156942       9.626043 6.299704 2.549762 8.007969 3.070770 -1.708265      3.991355 0.01 
1 1 1 3   25 23 o 19.17493 2.645745  55.31362       13.79665 8.144831      160.2  0.000000       0.000000 55.31362       13.79665 ?        ?        19.17493 2.645745 ?              ?        0.01 
1 1 1 3   25 24 o 7.452851 3.128935  3.073626       11.01161 14.98383      175.3  0.000000       0.000000 3.073626       11.01161 ?        ?        7.452851 3.128935 ?              ?        0.01 
1 1 1 3   25 25 o 29.85257 2.618572  134.6544       21.61926 23.92169      -87.0  0.000000       0.000000 134.6544       21.61926 ?        ?        29.85257 2.618572 ?              ?        0.07 
1 1 1 3   26 0  o 49.44506 1.348675  342.1989       18.61381 30.34658      -17.3  410.9717       34.84996 314.7488       22.01741 54.09367 2.311251 47.39375 1.665366 6.699917       2.848741 0.07 
1 1 1 3   26 1  o 38.42928 1.454474  206.8928       15.58815 16.08961      -149.9 229.9303       27.40504 195.8743       18.95280 40.41642 2.438295 37.35941 1.821265 3.057011       3.043401 0.03 
1 1 1 3   26 2  o 10.55018 3.007974  16.02350       9.297853 17.03385      -161.6 21.54164       15.61796 12.99409       11.57197 12.47448 3.976693 10.03449 3.432509 2.439994       5.253210 0.01 
1 1 1 3   26 3  o 50.37262 1.346243  355.1677       18.92951 17.32825      -15.2  445.1557       38.56421 326.6037       21.72709 56.27736 2.458607 48.28157 1.612945 7.995796       2.940466 0.04 
1 1 1 3   26 4  o 59.07020 1.348425  488.0862       22.25390 10.95547      174.5  567.5688       45.84299 463.5817       25.45423 63.53320 2.588042 57.53196 1.585090 6.001240       3.034876 0.03 
1 1 1 3   26 5  o 40.99510 1.593367  235.5747       18.21507 18.09572      -66.0  0.000000       0.000000 235.5747       18.21507 ?        ?        40.99510 1.593367 ?              ?        0.04 
1 1 1 3   26 6  o 51.75167 1.342938  374.9138       19.40099 18.95925      -7.0   441.5273       40.48513 355.0562       22.10439 56.01369 2.594009 50.34174 1.573523 5.671947       3.033951 0.05 
1 1 1 3   26 7  o 80.43176 1.406075  905.2217       31.59707 33.11662      119.6  1038.315       67.49493 867.8673       35.75727 85.88295 2.816705 78.73283 1.625540 7.150116       3.252108 0.13 
1 1 1 3   26 8  o 19.56603 1.843044  54.11756       9.956422 27.93764      -125.4 51.98258       23.52783 54.58329       10.98885 18.74628 4.540742 19.62574 2.033514 -0.8794613     4.975290 0.03 
1 1 1 3   26 9  o 58.79062 1.356550  483.7360       22.28203 54.78995      -0.5   542.5515       46.70809 466.4076       25.35285 62.03328 2.701463 57.68803 1.574478 4.345245       3.126801 0.16 
1 1 1 3   26 10 o 43.40360 1.776738  264.5652       21.50012 42.30264      -139.1 269.6525       34.22762 261.2497       27.63187 43.64602 2.821989 43.05249 2.305622 0.5935326      3.644107 0.10 
1 1 1 3   26 11 o 47.93596 2.410035  324.3236       32.17363 19.54479      70.2   321.5969       37.51310 331.9093       62.56895 47.64098 2.831095 47.80564 4.747211 -0.1646652     5.527306 0.05 
1 1 1 3   26 12 o 74.72469 1.419104  782.5720       29.62710 4.491876      -86.3  788.9053       59.32954 780.4680       34.19596 74.60646 2.851569 74.58327 1.641053 0.2319336E-01  3.290061 0.02 
1 1 1 3   26 13 f 31.47884 1.529326  139.3650       13.40998 45.99924      134.5  97.24294       26.73442 153.5259       15.50108 25.77157 3.829155 33.01986 1.685837 -7.248291      4.183835 0.10 
1 1 1 3   26 14 o 33.40606 1.469038  156.9355       13.67747 13.17994      6.9    140.4408       28.15495 162.0306       15.64795 31.17926 3.281175 33.91484 1.656427 -2.735584      3.675576 0.03 
1 1 1 3   26 15 o 32.97675 1.407995  152.9596       12.94253 10.23323      -66.4  130.3002       27.49803 159.4079       14.66893 29.94524 3.343719 33.63914 1.565073 -3.693907      3.691871 0.03 
1 1 1 3   26 16 o 53.06999 1.490661  396.3965       22.08047 24.87130      -85.2  0.000000       0.000000 396.3965       22.08047 ?        ?        53.06999 1.490661 ?              ?        0.10 
1 1 1 3   26 17 o 18.68914 4.266699  53.90694       21.78717 20.07860      -161.4 63.68916       24.52686 17.31161       47.43905 20.27677 4.451691 15.34046 6.470496 4.936309       7.853971 0.03 
1 1 1 3   26 18 o 25.90346 3.277623  99.58207       23.19054 13.06711      132.4  110.4009       26.84036 67.71867       46.06214 27.11873 3.633860 19.96019 6.847650 7.158546       7.752112 0.03 
1 1 1 3   26 19 o 27.61372 3.130344  113.4635       23.72505 20.63405      -74.9  135.3419       27.89939 56.31764       45.08998 30.03675 3.383322 18.22558 6.718029 11.81117       7.521886 0.05 
1 1 1 3   26 20 o 23.19609 3.474257  82.32539       21.82372 31.55146      17.6   92.54504       25.73846 56.18396       41.16511 24.34679 3.916639 17.83401 6.442652 6.512779       7.539750 0.07 
1 1 1 3   26 21 o 11.26411 4.562121  13.91613       22.31227 27.02380      164.9  13.91613       22.31227 0.000000       0.000000 11.26411 4.562121 ?        ?        ?              ?        0.03 
1 1 1 3   26 22 o 7.881140 3.852537  -41.24995      28.12341 15.69373      -115.7 0.000000       0.000000 -41.24995      28.12341 ?        ?        7.881140 3.852537 ?              ?        0.01 
1 1 1 3   26 23 o 9.363297 4.290654  -6.653464      25.36032 16.92876      118.6  0.000000       0.000000 -6.653464      25.36032 ?        ?        9.363297 4.290654 ?              ?        0.01 
1 1 1 3   26 24 o 30.35005 2.216532  136.4495       18.66550 11.12896      37.5   0.000000       0.000000 136.4495       18.66550 ?        ?        30.35005 2.216532 ?              ?        0.03 
1 1 1 3   27 0  o 75.08828 2.576305  792.9158       53.96802 23.91690      -127.4 792.9158       53.96802 0.000000       0.000000 75.08828 2.576305 ?        ?        ?              ?        0.09 
1 1 1 3   27 1  o 32.16893 1.504866  145.1510       13.48776 30.01922      23.9   186.0067       23.84388 125.9264       16.35611 36.32960 2.361925 29.91143 1.968121 6.418175       3.074441 0.05 
1 1 1 3   27 2  o 43.73332 1.386516  267.8856       16.91994 27.38763      137.3  323.6975       32.06347 246.3455       19.91918 47.96044 2.400486 41.90729 1.704821 6.053150       2.944274 0.06 
1 1 1 3   27 3  o 42.04580 1.410105  247.6648       16.54131 21.48407      -61.5  256.8573       30.81250 243.9429       19.60602 42.67721 2.596450 41.70267 1.686208 0.9745407      3.095941 0.05 
1 1 1 3   27 4  o 9.940039 3.106012  13.80574       9.571806 43.77085      -24.9  11.59773       18.14889 14.65657       11.26606 10.97512 4.214454 10.37686 3.383760 0.5982580      5.404762 0.02 
1 1 1 3   27 5  o 62.65459 1.349412  549.3590       23.62153 25.91710      -44.2  645.4854       48.98568 520.2345       26.96356 67.70525 2.594421 60.93019 1.585269 6.775055       3.040411 0.09 
1 1 1 3   27 6  o 9.109603 3.148566  10.59309       9.744420 44.44469      139.3  0.000000       0.000000 10.59309       9.744420 ?        ?        9.109603 3.148566 ?              ?        0.02 
1 1 1 3   27 7  o 36.98048 1.612276  191.9617       16.61797 27.66543      -16.6  0.000000       0.000000 191.9617       16.61797 ?        ?        36.98048 1.612276 ?              ?        0.06 
1 1 1 3   27 8  o 41.91979 1.362422  246.3110       15.93545 13.59573      -80.2  321.7878       34.38474 225.6658       17.98330 47.72635 2.588362 40.09531 1.608598 7.631046       3.047491 0.03 
1 1 1 3   27 9  o 44.06055 1.365799  272.1775       16.79278 31.27184      135.9  254.5657       33.22480 278.2202       19.46158 42.35655 2.823698 44.52218 1.566999 -2.165634      3.229359 0.08 
1 1 1 3   27 10 o 29.73510 2.847752  126.2680       23.36946 38.19461      -62.6  144.2411       26.29553 58.72389       50.97570 31.76268 2.998646 20.45229 7.192778 11.31039       7.792813 0.08 
1 1 1 3   27 11 o 26.90059 1.668723  102.0137       12.47996 27.91906      122.8  124.6092       25.03862 94.54480       14.39557 29.44540 3.089517 25.83899 2.009876 3.606411       3.685745 0.06 
1 1 1 3   27 12 o 30.90435 1.524953  134.4208       13.12634 29.97698      24.2   156.9790       26.73608 127.2564       15.06727 33.09243 2.921714 30.02207 1.804648 3.070356       3.434118 0.07 
1 1 1 3   27 13 o 27.37444 1.587098  105.6889       12.08630 10.37674      150.9  110.0572       24.21290 104.2393       13.94834 27.54522 3.206076 27.13890 1.850656 0.4063225      3.701872 0.02 
1 1 1 3   27 14 o 26.45576 1.577624  98.81858       11.60801 29.70020      -128.4 105.4929       24.04357 96.79005       13.25515 26.89019 3.267295 26.13466 1.826839 0.7555275      3.743335 0.07 
1 1 1 3   27 15 o 25.16906 1.479776  89.45054       10.35985 13.54704      15.7   83.89400       22.60118 90.92857       11.65654 23.79533 3.504434 25.34311 1.655322 -1.547775      3.875713 0.03 
1 1 1 3   27 16 o 20.10943 3.768417  61.37693       20.39463 7.529068      119.5  66.93568       22.21720 31.60587       51.41593 20.95027 3.940262 16.75719 6.872999 4.193079       7.922359 0.01 
1 1 1 3   27 17 o 16.81403 4.073019  44.24821       18.92934 8.804835      115.5  56.85237       21.49374 0.6798603      39.96139 19.06717 4.152612 12.82559 5.669313 6.241585       7.027467 0.01 
1 1 1 3   27 18 o 15.16681 6.077653  31.16663       39.14256 19.44508      -45.9  0.000000       0.000000 31.16663       39.14256 ?        ?        15.16681 6.077653 ?              ?        0.03 
1 1 1 3   27 19 o 21.01597 3.842787  69.43790       21.73230 5.318102      44.2   92.90788       26.14833 17.01369       39.07991 24.27912 3.993511 13.60229 5.810139 10.67683       7.050238 0.01 
1 1 1 3   27 20 o 15.25676 4.427110  38.91509       19.97355 9.468685      -122.0 60.90097       23.75990 -14.05363      36.87929 19.04700 4.531075 10.85264 5.043931 8.194355       6.780256 0.01 
1 1 1 3   27 21 o 22.74907 3.535843  82.04425       21.74375 17.20923      106.4  142.0641       29.09933 6.166486       32.71847 30.02524 3.536613 11.52130 5.109447 18.50394       6.214023 0.04 
1 1 1 3   27 22 f 7.996067 3.856140  -27.97740      25.75250 11.91466      -80.7  0.000000       0.000000 -27.97740      25.75250 ?        ?        7.996067 3.856140 ?              ?        0.01 
1 1 1 3   28 0  o 55.01986 1.362326  423.7538       20.94167 28.72611      -130.7 476.0932       38.06674 401.0392       25.07748 58.15473 2.347704 53.47010 1.680745 4.684624       2.887320 0.10 
1 1 1 3   28 1  o 57.52286 1.372878  463.2087       22.06394 46.49326      65.0   534.1487       41.52498 435.3020       26.04467 61.58826 2.417939 55.70959 1.675220 5.878674       2.941562 0.16 
1 1 1 3   28 2  o 20.41566 1.975485  59.02370       11.12741 21.33220      -77.9  52.53640       18.43938 62.73917       13.95471 18.94827 3.614963 20.98526 2.424645 -2.036987      4.352799 0.03 
1 1 1 3   28 3  o 36.14127 1.456096  183.2226       14.67284 31.74030      149.1  248.6455       27.86816 158.1309       17.25873 41.98092 2.385816 33.52633 1.849687 8.454590       3.018851 0.07 
1 1 1 3   28 4  o 76.62378 1.395032  822.1763       29.86473 38.04889      -30.1  974.9120       62.02875 776.0867       34.07409 83.12635 2.674293 74.41072 1.638996 8.715630       3.136583 0.18 
1 1 1 3   28 5  o 30.56114 1.530518  131.2069       13.02670 10.37198      93.1   136.5068       24.36252 129.0849       15.41548 30.96577 2.847852 30.27568 1.830995 0.6900883      3.385676 0.02 
1 1 1 3   28 6  o 55.06575 1.353561  424.7255       20.82430 34.92007      -158.8 515.2424       42.99485 396.9832       23.80252 60.39132 2.553951 53.18437 1.603705 7.206951       3.015715 0.12 
1 1 1 3   28 7  o 49.27599 1.361976  340.4707       18.73263 16.85896      -105.3 421.4752       39.10741 316.3502       21.34013 54.57865 2.571869 47.46105 1.611682 7.117599       3.035132 0.06 
1 1 1 3   28 8  o 25.64691 6.939502  103.4113       50.92247 23.93909      157.4  0.000000       0.000000 103.4113       50.92247 ?        ?        25.64691 6.939502 ?              ?        0.04 
1 1 1 3   28 9  o 35.03466 1.426329  172.4629       13.93219 20.30183      -8.4   184.2689       28.32023 168.6933       16.00257 35.91498 2.845587 34.61348 1.659590 1.301502       3.294178 0.06 
1 1 1 3   28 10 o 52.46833 1.361197  386.4567       19.93710 11.42219      120.5  452.7946       41.09412 366.0356       22.80019 56.43552 2.613347 51.01414 1.601679 5.421383       3.065120 0.05 
1 1 1 3   28 11 o 68.12489 1.490495  652.0161       28.36921 12.60062      45.6   644.3395       51.88476 655.2899       33.88256 67.20423 2.769261 68.19088 1.779961 -0.9866486     3.291970 0.07 
1 1 1 3   28 12 o 14.41799 2.458443  30.32677       9.548304 20.67848      -79.8  48.16314       19.56965 24.75400       10.93870 17.82918 4.024385 12.88638 3.080202 4.942801       5.067872 0.03 
1 1 1 3   28 13 o 13.12909 2.704970  25.51696       9.591905 21.52809      73.6   5.946868       18.57344 32.63461       11.20119 9.996905 4.118813 14.86653 2.799454 -4.869628      4.980117 0.02 
1 1 1 3   28 14 o 15.39455 2.164525  34.32896       9.053033 6.559431      -84.3  25.62844       17.92896 37.30642       10.48831 13.16828 4.266805 15.99264 2.423153 -2.824364      4.906862 0.01 
1 1 1 3   28 15 o 8.219225 3.549678  -0.1394073     14.89201 15.35410      -120.2 -0.6321173     15.77622 3.890100       45.11627 8.382484 3.636790 13.79408 6.063489 -5.411591      7.070512 0.01 
1 1 1 3   28 16 f 25.46192 3.005174  96.14701       20.96681 19.17712      129.6  103.6405       24.27209 74.11623       41.61785 26.24874 3.388683 20.42759 6.489226 5.821144       7.320740 0.05 
1 1 1 3   28 17 o 7.668038 3.441243  -4.749307      15.30943 13.18015      -14.6  1.850710       16.60104 -42.28120      39.58794 8.787367 3.770864 10.00434 4.813595 -1.216970      6.114746 0.01 
1 1 1 3   28 18 o 17.31149 3.933267  48.12875       18.58986 11.96459      -78.8  42.16662       21.82638 63.88013       35.47645 15.87994 4.633662 18.65054 5.998435 -2.770600      7.579713 0.02 
1 1 1 3   28 19 o 18.83734 3.879875  57.44337       19.73950 18.05179      172.4  51.82980       23.42936 71.17527       36.64429 17.33274 4.714377 19.18217 6.088615 -1.849428      7.700428 0.04 
1 1 1 3   28 20 o 14.69203 5.832747  38.42356       35.71897 10.27209      -37.8  0.000000       0.000000 38.42356       35.71897 ?        ?        14.69203 5.832747 ?              ?        0.02 
1 1 1 3   28 21 o 25.72107 4.602890  115.5954       31.86280 29.59086      63.5   0.000000       0.000000 115.5954       31.86280 ?        ?        25.72107 4.602890 ?              ?        0.09 
1 1 1 3   28 22 o 6.287250 3.150334  -55.61105      23.65915 10.84554      -175.8 0.000000       0.000000 -55.61105      23.65915 ?        ?        6.287250 3.150334 ?              ?        0.01 
1 1 1 3   29 0  o 20.35107 1.894894  58.67943       10.65034 33.43052      80.3   95.63878       16.60402 32.84311       13.88246 25.95549 2.313907 14.90859 3.407460 11.04691       4.118853 0.05 
1 1 1 3   29 1  o 56.99408 1.367479  455.1370       21.77516 13.16041      -27.2  506.2668       40.17596 433.8697       25.91102 59.87570 2.406526 55.58091 1.670480 4.294788       2.929483 0.05 
1 1 1 3   29 2  o 36.66886 1.444072  188.7710       14.76546 8.217213      -28.1  257.2393       27.21098 160.1974       17.57850 42.66736 2.291042 33.71514 1.873515 8.952221       2.959550 0.02 
1 1 1 3   29 3  o 101.6200 1.704775  1449.802       48.40131 18.48081      87.1   1620.779       89.73506 1379.650       57.47948 106.8431 3.009105 99.01125 2.077866 7.831894       3.656807 0.14 
1 1 1 3   29 4  o 20.77497 1.869574  61.15854       10.73565 43.09652      -119.7 39.30204       17.79382 73.66836       13.46184 16.22774 3.960104 22.77086 2.141117 -6.543121      4.501867 0.07 
1 1 1 3   29 5  o 29.55238 1.539657  122.9016       12.66855 44.68140      167.1  152.6821       23.46183 110.6452       15.05136 32.74629 2.585380 27.97404 1.937770 4.772253       3.230966 0.11 
1 1 1 3   29 6  o 40.14265 1.383987  226.2948       15.49882 56.21192      42.6   278.4372       31.64038 209.8336       17.77774 44.26267 2.569593 38.60968 1.651865 5.652992       3.054745 0.19 
1 1 1 3   29 7  o 42.28829 2.350692  253.7508       27.66395 20.60823      -155.3 277.1004       32.29687 189.4251       53.60603 44.11150 2.632558 35.21108 5.639336 8.900417       6.223542 0.08 
1 1 1 3   29 8  o 8.756366 2.773100  10.77299       7.605243 6.163333      36.4   23.12671       16.94948 7.658798       8.510008 12.74657 4.150002 8.045924 2.926100 4.700644       5.077852 0.00 
1 1 1 3   29 9  o 22.68142 1.671512  72.80343       10.51790 28.07145      4.8    85.07803       21.89676 69.12193       11.99192 24.10241 3.341450 22.04175 1.967974 2.060661       3.877913 0.06 
1 1 1 3   29 10 o 7.959949 3.092794  5.943997       9.858267 21.62172      131.8  0.000000       0.000000 5.943997       9.858267 ?        ?        7.959949 3.092794 ?              ?        0.01 
1 1 1 3   29 11 f 21.90595 1.870875  68.31258       11.34083 7.149505      -28.9  76.31242       21.39288 65.18564       13.37485 22.67603 3.488309 21.29713 2.283405 1.378895       4.169201 0.01 
1 1 1 3   29 12 o 22.75836 1.866581  73.80927       11.76438 9.313683      -31.2  68.21520       22.05808 76.03304       13.90747 21.20959 3.864760 23.01734 2.188948 -1.807751      4.441606 0.02 
1 1 1 3   29 13 o 6.451642 2.773304  -0.1849781     9.008424 7.672721      173.2  11.67794       16.06551 -5.625511      10.87976 10.29013 3.961625 6.295513 2.855953 3.994616       4.883742 0.00 
1 1 1 3   29 14 o 16.04149 3.890568  40.22268       17.25548 10.44744      118.2  43.08329       19.17098 28.01559       39.60238 16.51504 4.158131 15.06195 6.085986 1.453095       7.370840 0.02 
1 1 1 3   29 15 o 9.546477 3.947532  6.494957       17.14414 24.24430      130.8  6.494957       17.14414 0.000000       0.000000 9.546477 3.947532 ?        ?        ?              ?        0.02 
1 1 1 3   29 16 o 23.73936 3.126220  85.28304       20.23132 21.62042      -35.2  100.7759       23.80074 44.93571       38.40889 25.65885 3.403922 16.28407 6.160194 9.374783       7.038087 0.06 
1 1 1 3   29 17 o 11.99305 4.172490  22.12199       17.12557 9.801472      -95.7  37.39232       20.03588 -19.28817      32.99421 14.95555 4.459550 9.963015 4.676152 4.992535       6.461733 0.01 
1 1 1 3   29 18 o 32.94751 2.697566  162.8868       24.61443 26.85612      -168.8 200.9025       31.19076 100.1266       40.07620 36.20653 3.113598 22.51687 6.182688 13.68966       6.922437 0.11 
1 1 1 3   29 19 o 32.71556 2.683117  161.9041       24.30947 14.48913      3.9    181.7672       32.50588 136.6978       36.61785 33.81279 3.491019 27.76213 4.900028 6.050661       6.016435 0.05 
1 1 1 3   29 20 f 8.652367 4.058613  -12.95554      24.79250 11.53210      108.2  0.000000       0.000000 -12.95554      24.79250 ?        ?        8.652367 4.058613 ?              ?        0.01 
1 1 1 3   29 21 o 11.35167 4.795056  17.09581       26.11432 4.686582      -7.1   0.000000       0.000000 17.09581       26.11432 ?        ?        11.35167 4.795056 ?              ?        0.01 
1 1 1 3   30 0  o 9.491040 3.429868  10.93771       11.66812 12.88888      -164.6 0.000000       0.000000 10.93771       11.66812 ?        ?        9.491040 3.429868 ?              ?        0.01 
1 1 1 3   30 1  o 16.12273 2.197344  37.37832       9.640669 20.29513      -74.1  51.84890       15.33979 27.93136       12.39431 18.84443 3.015177 13.70056 3.281284 5.143871       4.456244 0.03 
1 1 1 3   30 2  o 10.24503 2.893476  15.36405       8.644523 4.164704      -88.2  32.80899       14.02670 4.680415       10.97691 14.82835 3.450747 8.029170 3.218132 6.799177       4.718477 0.00 
1 1 1 3   30 3  o 27.11453 1.620713  103.7368       12.22172 23.14626      87.9   128.0658       21.11215 91.47418       14.98859 29.93364 2.548637 25.35900 2.135343 4.574631       3.324942 0.06 
1 1 1 3   30 4  o 38.35361 1.422717  206.8548       15.21886 30.37368      -179.2 253.0379       28.63972 188.6824       17.96526 42.16634 2.441480 36.56202 1.763907 5.604321       3.012008 0.11 
1 1 1 3   30 5  o 31.35894 2.856537  141.5293       24.75275 19.43429      -30.1  141.5293       24.75275 0.000000       0.000000 31.35894 2.856537 ?        ?        ?              ?        0.06 
1 1 1 3   30 6  o 33.20153 1.480848  155.2786       13.70204 10.02802      54.4   213.6977       27.60663 136.1833       15.78334 38.66059 2.570442 31.01936 1.829312 7.641224       3.154925 0.03 
1 1 1 3   30 7  o 32.12341 1.457239  145.3991       13.04460 17.73425      92.6   177.6804       25.79364 134.3054       15.12081 35.19037 2.642788 30.80870 1.764047 4.381674       3.177450 0.06 
1 1 1 3   30 8  o 49.81172 1.356468  349.0341       18.86025 25.42623      -46.3  392.8294       38.02800 334.7475       21.71972 52.36650 2.607398 48.71518 1.597965 3.651314       3.058106 0.13 
1 1 1 3   30 9  f 56.63314 1.694915  453.2321       26.78801 32.71165      -169.5 535.1035       44.62768 407.1181       33.49304 61.06197 2.622020 53.43903 2.248312 7.622936       3.453968 0.18 
1 1 1 3   30 10 o 15.38702 2.358304  34.56031       9.815617 10.13485      -20.4  42.12843       18.64104 31.65693       11.54591 16.49697 4.069919 14.55385 2.940794 1.943127       5.021206 0.02 
1 1 1 3   30 11 o 16.28852 2.324389  38.71148       10.27826 14.98112      -52.2  17.54078       18.06281 48.84883       12.49913 11.58285 4.254994 18.27223 2.515015 -6.689379      4.942699 0.03 
1 1 1 3   30 12 o 14.83531 3.360044  33.76174       13.60247 15.02479      149.5  0.000000       0.000000 33.76174       13.60247 ?        ?        14.83531 3.360044 ?              ?        0.02 
1 1 1 3   30 13 o 23.33386 1.899764  78.25144       12.27796 5.222325      39.3   75.52943       21.78188 79.51908       14.86445 22.12851 3.650328 23.37106 2.306492 -1.242552      4.317963 0.01 
1 1 1 3   30 14 o 16.12527 3.900295  41.64978       17.37805 14.29420      110.3  48.83154       19.59623 15.20519       37.60326 17.38322 4.101564 13.23705 5.677704 4.146168       7.004224 0.03 
1 1 1 3   30 15 o 6.034960 2.907549  -19.59562      14.55585 7.622640      121.7  -25.62844      16.21104 5.503813       33.06608 6.092605 2.966482 11.74767 5.176443 -5.655062      5.966203 0.00 
1 1 1 3   30 16 f 9.986102 3.892099  12.35555       15.65041 3.691478      168.2  12.93262       17.91259 10.49391       32.17292 10.39126 4.128832 11.88025 5.173493 -1.488993      6.619084 0.00 
1 1 1 3   30 17 o 10.03517 4.151543  10.16544       18.97405 7.653363      -104.0 10.16544       18.97405 0.000000       0.000000 10.03517 4.151543 ?        ?        ?              ?        0.01 
1 1 1 3   30 18 o 6.424654 3.059969  -15.16691      15.13467 7.172678      74.5   -12.86769      18.49789 -19.82290      26.32312 7.432998 3.492668 8.498195 4.044162 -1.065197      5.343592 0.00 
1 1 1 3   30 19 o 13.10673 4.417511  30.80269       19.15919 8.910823      156.7  62.90618       26.06317 -6.941832      28.26039 18.10427 4.991825 9.529076 4.424195 8.575191       6.670218 0.02 
1 1 1 3   30 20 o 10.20352 4.615721  3.777426       28.17720 7.696855      -7.6   0.000000       0.000000 3.777426       28.17720 ?        ?        10.20352 4.615721 ?              ?        0.01 
1 1 1 3   31 0  o 47.67455 1.370425  319.6890       18.23483 20.25163      43.8   418.9926       33.45028 277.7017       21.75086 54.29760 2.209615 44.33139 1.759616 9.966202       2.824649 0.10 
1 1 1 3   31 1  o 24.03959 1.673201  81.84846       11.16777 27.35651      -125.4 109.6752       18.00140 64.43761       14.23919 27.67765 2.350111 21.13703 2.456917 6.540619       3.399920 0.07 
1 1 1 3   31 2  o 19.88874 2.366452  57.02419       12.89215 8.034245      -115.7 0.000000       0.000000 57.02419       12.89215 ?        ?        19.88874 2.366452 ?              ?        0.02 
1 1 1 3   31 3  o 41.95858 1.401499  247.8472       16.40645 28.84803      8.4    317.3955       30.21641 218.7719       19.53717 47.19149 2.298671 39.32272 1.782948 7.868774       2.909088 0.13 
1 1 1 3   31 4  o 33.15837 1.515027  155.1584       13.99831 17.25051      152.4  174.1665       24.66539 146.1274       17.00157 34.82163 2.553037 32.08201 1.905360 2.739616       3.185655 0.06 
1 1 1 3   31 5  o 23.88385 1.683011  80.91773       11.15867 20.97718      -23.8  91.45649       20.44883 76.44883       13.31601 25.01434 2.984785 23.11716 2.084070 1.897175       3.640369 0.06 
1 1 1 3   31 6  o 11.86239 2.592526  20.92449       8.351725 31.87251      -58.8  39.30204       16.12855 14.19129       9.762525 16.05342 3.675420 9.926054 3.141678 6.127363       4.835168 0.04 
1 1 1 3   31 7  o 10.85440 2.648177  17.60512       7.958501 30.42186      115.1  33.72565       16.12365 12.41255       9.150924 14.80049 3.859816 9.361756 3.049409 5.438732       4.919052 0.04 
1 1 1 3   31 8  o 21.04389 1.780887  63.21896       10.37243 14.53559      -109.4 74.17352       20.99506 59.68188       11.93003 22.18430 3.503526 20.34824 2.129996 1.836054       4.100192 0.04 
1 1 1 3   31 9  o 9.206415 3.054463  11.97748       9.164906 7.315178      -154.4 1.311023       16.24172 16.96049       11.10114 8.711230 3.733855 10.69760 3.345285 -1.986371      5.013243 0.01 
1 1 1 3   31 10 o 41.80276 1.468089  247.4680       17.11960 30.23665      -57.8  343.1767       35.55579 218.5838       19.53280 48.53231 2.632066 39.15428 1.790298 9.378033       3.183228 0.16 
1 1 1 3   31 11 o 30.80836 1.705286  135.5208       14.62107 15.94830      88.1   205.8678       28.22502 109.7204       17.09328 37.40334 2.719506 27.49016 2.245085 9.913185       3.526488 0.06 
1 1 1 3   31 12 o 29.30754 2.721604  127.4835       22.03050 5.479209      178.2  153.0831       25.68910 56.31764       42.83191 32.00817 2.904193 17.48788 6.528547 14.52029       7.145366 0.02 
1 1 1 3   31 13 o 22.40661 1.922887  72.72029       11.92134 9.578349      16.9   83.97039       23.01733 68.59615       13.93618 23.07607 3.694719 21.57029 2.350451 1.505781       4.378992 0.03 
1 1 1 3   31 14 o 12.65610 5.285394  19.57463       31.16943 12.25985      33.9   0.000000       0.000000 19.57463       31.16943 ?        ?        12.65610 5.285394 ?              ?        0.02 
1 1 1 3   31 15 o 5.802140 2.804624  -18.99001      13.81768 14.22910      -1.6   -21.33157      15.10181 -6.951381      34.24240 6.001248 2.908330 10.62664 4.911467 -4.625395      5.707967 0.01 
1 1 1 3   31 16 o 15.70048 4.044210  42.40205       17.84846 21.06196      -91.2  61.41660       21.14726 -4.686453      33.27887 18.93934 4.114423 10.47735 4.842256 8.461992       6.354205 0.04 
1 1 1 3   31 17 o 8.761872 3.755302  4.979462       16.42675 14.22849      120.7  -7.690443      20.03615 30.95656       28.68950 8.125079 3.755875 13.14391 5.224397 -5.018829      6.434354 0.01 
1 1 1 3   31 18 o 11.40218 4.131701  22.14014       16.94650 13.15263      125.3  25.43747       21.30078 16.45415       27.97159 12.03571 4.579502 11.29492 4.871356 0.7407961      6.685952 0.02 
1 1 1 3   31 20 o 11.83471 5.098401  24.06247       30.57280 6.816708      -31.3  0.000000       0.000000 24.06247       30.57280 ?        ?        11.83471 5.098401 ?              ?        0.01 
1 1 1 3   32 0  o 41.18787 1.358102  239.1761       15.60696 17.71710      -168.5 333.4371       28.49910 198.7981       18.65253 48.33477 2.115504 37.41801 1.789396 10.91676       2.770793 0.09 
1 1 1 3   32 1  o 6.137726 2.559002  1.382185       7.288918 7.739484      -117.7 6.582805       10.23654 -3.966413      10.38116 8.137091 3.154352 6.345522 2.841801 1.791569       4.245677 0.00 
1 1 1 3   32 2  o 21.11134 2.690762  65.23956       15.51073 22.59518      -67.6  75.73949       16.86267 7.522387       39.53533 22.76420 2.704099 13.38648 5.782497 9.377718       6.383528 0.06 
1 1 1 3   32 3  o 27.34709 1.611573  106.1116       12.25864 16.67433      35.3   150.6387       21.37184 84.27908       14.96519 32.32484 2.383192 24.18002 2.240696 8.144825       3.271135 0.05 
1 1 1 3   32 4  o 8.463229 3.214121  7.933921       10.48041 3.315963      98.2   0.000000       0.000000 7.933921       10.48041 ?        ?        8.463229 3.214121 ?              ?        0.00 
1 1 1 3   32 5  f 28.34533 1.571338  114.0408       12.39536 15.66214      -148.9 168.0554       23.32911 92.79395       14.63153 34.05850 2.468420 25.40483 2.079584 8.653675       3.227657 0.06 
1 1 1 3   32 6  o 21.43720 1.866781  65.91780       11.06939 20.44054      121.2  73.61971       19.57605 62.29770       13.42105 22.10894 3.267479 20.67307 2.366233 1.435871       4.034287 0.05 
1 1 1 3   32 7  o 25.80104 1.648685  94.88947       11.82245 8.085327      6.8    117.1613       22.80811 86.70698       13.82464 28.10009 2.949054 24.52975 2.035518 3.570345       3.583330 0.03 
1 1 1 3   32 8  o 6.846623 2.740268  3.829104       7.947356 20.96655      -157.6 15.00849       17.06635 0.7335485      8.980508 10.83572 4.104651 6.550843 2.791298 4.284877       4.963820 0.02 
1 1 1 3   32 9  o 22.64666 1.937376  74.10669       12.14063 5.833177      37.5   69.17006       22.71394 76.08112       14.36475 20.77602 4.058701 22.80328 2.285479 -2.027264      4.657947 0.02 
1 1 1 3   32 10 o 10.34525 3.206925  16.36543       10.22614 15.83852      96.3   -0.8582281     17.43826 25.39287       12.62475 8.541728 3.761658 12.65993 3.467710 -4.118201      5.116159 0.02 
1 1 1 3   32 11 o 13.44375 4.182090  29.72445       17.37379 15.94110      -64.7  42.64405       19.39310 -22.80206      39.10317 15.95892 4.267022 10.57975 5.003777 5.379169       6.576112 0.03 
1 1 1 3   32 12 o 28.08541 1.769523  113.8985       13.81448 9.358281      62.1   175.1022       26.98865 92.16998       16.08080 33.99800 2.868021 24.95235 2.333743 9.045658       3.697554 0.04 
1 1 1 3   32 13 o 33.87744 1.488096  164.4182       14.05049 4.125659      -50.0  196.3192       28.06075 153.7438       16.23187 35.90770 2.819657 32.57630 1.790313 3.331398       3.340014 0.02 
1 1 1 3   32 14 o 17.56331 3.633415  51.01615       17.24069 10.27243      -24.5  54.15966       19.88002 41.47912       34.62711 17.74394 4.093448 14.57502 5.756639 3.168919       7.063654 0.03 
1 1 1 3   32 15 o 14.18863 4.323506  36.32323       18.68554 7.913465      71.6   55.36278       24.02647 7.182457       29.72433 17.09533 4.822359 10.76939 4.816894 6.325933       6.815981 0.02 
1 1 1 3   32 16 o 18.30564 5.331660  68.94090       28.92088 7.508011      136.9  0.000000       0.000000 68.94090       28.92088 ?        ?        18.30564 5.331660 ?              ?        0.02 
1 1 1 3   32 17 o 14.29925 4.202219  37.84892       17.89591 8.068365      136.5  61.28291       22.94770 1.475450       28.58962 17.94825 4.566008 9.916271 4.548366 8.031979       6.444847 0.02 
1 1 1 3   32 18 o 10.61966 4.660563  13.66787       26.55624 5.604389      -17.7  0.000000       0.000000 13.66787       26.55624 ?        ?        10.61966 4.660563 ?              ?        0.01 
1 1 1 3   32 19 o 9.935991 4.485518  7.363881       26.45053 5.758289      53.2   0.000000       0.000000 7.363881       26.45053 ?        ?        9.935991 4.485518 ?              ?        0.01 
1 1 1 3   33 0  o 24.92777 2.421989  90.76899       16.65574 10.70365      -76.7  90.76899       16.65574 0.000000       0.000000 24.92777 2.421989 ?        ?        ?              ?        0.04 
1 1 1 3   33 1  o 30.01516 1.500425  127.9709       12.54257 15.52698      133.1  204.7220       22.22313 92.09476       15.19379 37.68905 2.119004 25.21034 2.178484 12.47871       3.039075 0.06 
1 1 1 3   33 2  o 8.720794 2.895802  10.82859       8.237069 5.295193      123.4  25.22740       12.30751 -0.8538443     11.08597 12.73757 3.396380 6.964346 3.034754 5.773225       4.554682 0.01 
1 1 1 3   33 3  o 11.20416 2.849981  19.18294       8.941004 8.013168      -89.1  28.35934       14.52170 13.58049       11.34672 13.40237 3.737828 9.804013 3.397134 3.598357       5.050928 0.01 
1 1 1 3   33 4  o 21.89342 1.847361  69.02986       11.19459 5.097090      25.6   100.7377       19.84901 54.23966       13.55633 26.03005 2.771897 19.09859 2.608676 6.931465       3.806390 0.02 
1 1 1 3   33 5  o 23.34794 1.790453  78.39931       11.59033 14.82836      118.8  102.8575       19.48935 65.01589       14.41679 26.31805 2.688247 20.95634 2.512326 5.361706       3.679464 0.05 
1 1 1 3   33 6  o 23.20493 2.187784  78.70603       14.01649 14.19502      -154.9 0.000000       0.000000 78.70603       14.01649 ?        ?        23.20493 2.187784 ?              ?        0.05 
1 1 1 3   33 7  o 15.62957 2.350049  36.40116       9.944716 9.996050      -51.5  37.81245       17.33672 35.70906       12.14072 15.15512 4.026470 15.21458 2.962692 -0.5945587E-01 4.999000 0.02 
1 1 1 3   33 8  o 7.899966 2.957555  7.692733       8.802842 6.474641      20.5   9.794954       16.61599 6.872490       10.37907 9.730131 3.938349 8.049273 3.160064 1.680858       5.049416 0.01 
1 1 1 3   33 9  f 29.64009 2.820298  133.0642       23.07417 8.673491      60.4   159.3470       27.43980 69.60929       42.63611 32.21415 3.086469 18.16819 6.557637 14.04596       7.247682 0.04 
1 1 1 3   33 10 o 9.708143 3.185779  14.43759       9.979055 13.95904      -145.4 -9.667003      17.66711 25.73106       12.09287 7.569772 3.508838 12.61384 3.368100 -5.044066      4.863748 0.02 
1 1 1 3   33 11 o 6.302899 2.921249  -7.634263      12.23994 16.82162      -30.0  -17.83678      15.34616 10.20363       20.29167 6.281290 3.015709 10.12184 4.248336 -3.840550      5.209881 0.01 
1 1 1 3   33 12 o 10.59887 3.216121  18.15881       10.35414 4.637041      136.2  26.86976       17.10751 13.12327       13.00700 12.45984 4.174084 9.564146 3.592064 2.895692       5.506896 0.01 
1 1 1 3   33 13 o 8.633957 3.209808  10.51508       10.33269 5.566272      -55.6  11.70276       19.13437 10.02618       12.27655 9.970750 4.150762 8.802626 3.442425 1.168124       5.392505 0.01 
1 1 1 3   33 14 o 19.21534 3.825238  63.71402       19.81385 8.781801      -170.2 96.30717       25.58206 14.84807       31.32387 23.46753 4.047924 11.32387 5.011767 12.14365       6.442321 0.03 
1 1 1 3   33 15 o 16.31260 3.913310  47.58080       17.60613 6.804574      26.2   37.65968       21.62814 67.06937       30.31300 13.75983 4.692986 17.29337 5.543086 -3.533533      7.262914 0.02 
1 1 1 3   33 16 o 8.599236 3.689895  6.375294       15.89385 10.76974      -157.1 17.01179       19.14274 -17.22949      28.51707 10.41294 4.222660 8.580206 4.117216 1.832729       5.897654 0.01 
1 1 1 3   33 17 o 9.357860 4.377784  -2.324129      28.52083 7.342524      43.6   0.000000       0.000000 -2.324129      28.52083 ?        ?        9.357860 4.377784 ?              ?        0.01 
1 1 1 3   33 18 o 9.521260 4.443533  0.2051039      29.09579 5.460108      25.0   0.000000       0.000000 0.2051039      29.09579 ?        ?        9.521260 4.443533 ?              ?        0.01 
1 1 1 3   34 0  o 20.12025 1.760639  58.55700       9.797626 12.27460      177.5  63.40270       14.78749 54.76526       13.08082 20.52497 2.639751 19.12318 2.508739 1.401791       3.641711 0.04 
1 1 1 3   34 1  o 10.77220 2.762532  17.97633       8.353342 5.380651      -141.8 29.04684       12.06911 7.796718       11.57330 13.54132 3.234600 8.474752 3.333949 5.066566       4.645197 0.01 
1 1 1 3   34 2  o 13.66598 2.578568  28.45295       9.484448 2.546604      33.3   30.03990       13.78421 27.02612       13.07032 13.62295 3.576706 12.94700 3.521041 0.6759481      5.019019 0.01 
1 1 1 3   34 3  o 19.48588 2.070543  55.74147       11.09999 5.595101      -17.3  71.67179       17.64450 45.30777       14.27961 21.58858 3.006807 17.03845 3.114413 4.550133       4.329025 0.02 
1 1 1 3   34 4  o 8.698093 3.074939  10.65800       9.325475 2.094933      36.1   9.281239       13.44955 11.93272       12.94154 9.067510 3.585705 9.486426 3.578656 -0.4189167     5.065970 0.00 
1 1 1 3   34 5  o 20.95096 1.989680  64.25899       11.50695 18.19986      176.4  95.67697       19.38264 47.15891       14.29957 25.06934 2.815950 17.38548 3.055374 7.683857       4.155103 0.06 
1 1 1 3   34 6  o 27.77725 1.697621  111.4562       13.11179 8.467549      66.5   152.6248       24.06479 94.07468       15.63661 31.72108 2.742237 25.20156 2.244226 6.519522       3.543503 0.04 
1 1 1 3   34 7  o 18.64658 2.077162  51.43491       10.63782 21.78259      -40.2  57.55896       18.59032 48.45338       12.97141 18.71671 3.686280 17.76496 2.698171 0.9517498      4.568237 0.07 
1 1 1 3   34 8  o 9.429132 3.452409  12.91709       11.87595 14.66095      88.9   0.000000       0.000000 12.91709       11.87595 ?        ?        9.429132 3.452409 ?              ?        0.02 
1 1 1 3   34 9  o 12.42868 2.870320  24.64579       9.765929 8.551499      -75.3  46.57807       17.40887 14.57453       11.79698 16.50619 3.846492 9.740337 3.457042 6.765848       5.171715 0.02 
1 1 1 3   34 10 o 19.72264 2.128571  58.27770       11.54352 5.218798      28.3   45.37495       20.34288 64.40546       14.01917 15.66046 4.444079 20.49126 2.500467 -4.830803      5.099233 0.02 
1 1 1 3   34 11 o 11.72701 3.631449  23.65289       13.11668 15.04534      159.5  22.72567       20.31895 24.31533       17.17457 11.52411 4.450383 11.74410 4.170912 -0.2199907     6.099378 0.03 
1 1 1 3   34 12 o 5.684626 2.590008  -3.647468      9.069082 8.338155      -94.7  1.011006       18.46721 -5.128020      10.41097 8.469131 3.791754 5.925707 2.727765 2.543424       4.670985 0.01 
1 1 1 3   34 13 o 11.38991 4.353087  23.50865       19.30124 2.068754      70.9   23.50865       19.30124 0.000000       0.000000 11.38991 4.353087 ?        ?        ?              ?        0.00 
1 1 1 3   34 14 o 18.20842 3.857670  59.63848       19.01391 2.450339      23.8   70.71693       24.12166 41.46002       30.89914 18.93851 4.604149 13.38409 5.387197 5.554422       7.086613 0.01 
1 1 1 3   34 15 o 13.54503 4.125517  35.49244       17.01593 10.72472      -67.3  26.31594       20.60157 55.19091       30.18408 11.59996 4.480811 14.92496 5.497399 -3.325005      7.092184 0.02 
1 1 1 3   34 16 o 13.80701 4.390969  38.97170       19.05079 7.293423      28.4   85.03983       24.47186 -31.89232      30.35146 20.97579 4.319704 7.922138 3.898762 13.05365       5.818950 0.02 
1 1 1 3   35 0  o 14.36542 2.226909  31.12819       8.648711 19.19454      -119.6 49.80550       12.86422 15.72297       11.68316 18.00064 2.636015 10.04025 3.448512 7.960389       4.340600 0.05 
1 1 1 3   35 1  o 8.776593 2.812669  11.79975       7.805080 15.86697      13.0   9.361447       11.57047 13.83576       10.57296 8.643071 3.352733 9.514229 3.280082 -0.8711576     4.690389 0.02 
1 1 1 3   35 2  o 9.850662 3.481835  14.86749       11.95640 10.77873      100.9  0.000000       0.000000 14.86749       11.95640 ?        ?        9.850662 3.481835 ?              ?        0.02 
1 1 1 3   35 3  o 24.91210 1.798527  90.64317       12.43382 8.502191      169.9  139.6960       21.10105 64.55179       15.38936 30.35878 2.510177 20.39878 2.771910 9.959999       3.739582 0.04 
1 1 1 3   35 4  o 23.03380 1.941863  78.23606       12.38041 5.858911      -87.3  95.10406       19.42233 66.69147       16.06789 24.68319 2.869813 20.63776 2.863731 4.045424       4.054230 0.02 
1 1 1 3   35 5  o 27.86440 1.662323  112.8792       12.88242 3.573560      -65.7  142.6752       22.73320 98.78494       15.63516 30.40019 2.704749 25.68675 2.199782 4.713444       3.486360 0.02 
1 1 1 3   35 6  o 13.09945 4.002262  30.47807       15.99795 14.44243      28.2   39.64579       17.54468 -14.74686      38.96762 14.87121 4.093739 10.21472 4.877561 4.656487       6.367833 0.04 
1 1 1 3   35 7  o 18.00861 2.207701  49.14837       10.87580 6.964196      -43.8  32.90448       18.64586 57.52459       13.38941 13.29098 4.354359 19.26066 2.550816 -5.969674      5.046494 0.02 
1 1 1 3   35 8  o 16.91467 2.428808  44.28596       11.14924 14.05162      -167.4 69.15096       20.46970 33.79794       13.29426 19.92901 3.815243 14.08323 3.414494 5.845776       5.120044 0.04 
1 1 1 3   35 9  o 11.21654 3.120605  21.08965       10.13513 10.64416      -2.3   28.37844       19.30449 18.31606       11.90836 12.26054 4.414196 10.40383 3.482480 1.856707       5.622525 0.02 
1 1 1 3   35 10 o 10.46519 3.490645  18.81728       11.96586 14.69906      105.0  0.000000       0.000000 18.81728       11.96586 ?        ?        10.46519 3.490645 ?              ?        0.03 
1 1 1 3   35 11 f 8.130734 3.329386  7.784052       12.04026 17.12435      -143.0 -2.442532      19.08587 14.54423       15.51764 8.068870 3.706637 9.664551 3.841996 -1.595681      5.338548 0.02 
1 1 1 3   35 12 o 7.009773 2.899071  4.649857       9.248700 5.463917      -121.3 33.64927       19.80847 -3.434454      10.45870 12.81274 4.485454 6.063470 2.769792 6.749274       5.271721 0.01 
1 1 1 3   35 13 o 9.350700 3.874903  12.74316       16.56806 4.937656      -44.3  15.34460       19.72750 6.515965       30.52192 9.935505 4.180630 9.931890 4.606598 0.3615379E-02  6.220805 0.01 
1 1 1 3   35 14 o 6.567204 3.101200  -8.902704      14.91216 5.043139      124.0  -7.929158      17.77544 -11.21579      27.39916 7.229196 3.405252 8.436122 4.044815 -1.206926      5.287369 0.00 
1 1 1 3   35 15 o 9.751701 4.089664  15.33696       18.78071 10.74172      -104.8 15.33696       18.78071 0.000000       0.000000 9.751701 4.089664 ?        ?        ?              ?        0.02 
1 1 1 3   36 0  o 17.59699 2.029729  46.62262       9.796363 11.91488      47.4   60.93917       15.21148 36.47686       12.80544 19.48982 2.880165 14.78188 3.194047 4.707940       4.300848 0.04 
1 1 1 3   36 1  o 11.76463 3.397460  23.79611       11.78907 1.711528      156.6  0.000000       0.000000 23.79611       11.78907 ?        ?        11.76463 3.397460 ?              ?        0.00 
1 1 1 3   36 2  o 15.81098 2.253194  38.40166       9.672011 13.91102      140.0  36.34197       15.14899 39.81900       12.56667 14.28291 3.749408 15.59731 2.992580 -1.314401      4.797248 0.05 
1 1 1 3   36 3  o 17.96096 2.078822  48.84410       10.23940 7.398797      -79.9  101.2534       17.97699 23.67606       12.45770 25.45948 2.562102 11.63213 3.527320 13.82735       4.359628 0.03 
1 1 1 3   36 4  o 19.95491 2.690929  63.22471       14.62046 9.754922      -82.1  101.0051       20.59167 24.81569       20.76228 24.90671 3.020808 11.57020 4.490360 13.33650       5.411895 0.04 
1 1 1 3   36 5  o 15.43739 2.526354  37.64389       10.51974 17.75974      62.0   65.46520       19.27795 25.84640       12.55356 19.29415 3.710953 12.10964 3.508527 7.184503       5.106949 0.05 
1 1 1 3   36 6  o 14.70425 2.691419  34.81333       10.64961 4.449565      -84.8  31.83503       18.60394 36.26495       12.98816 12.73283 4.352304 14.56734 3.271445 -1.834515      5.444713 0.01 
1 1 1 3   36 7  o 15.52491 2.544067  38.36760       10.65303 11.69612      -166.1 44.05724       20.10836 36.14763       12.56054 14.74625 4.483420 14.57680 3.174297 0.1694460      5.493380 0.04 
1 1 1 3   36 8  o 5.456206 2.528260  -5.043077      9.160521 8.262990      9.9    -13.06821      17.45377 -1.991997      10.76192 6.841842 3.266268 6.319787 2.856314 0.5220551      4.339014 0.01 
1 1 1 3   36 9  f 16.82369 2.449271  44.91258       11.17472 3.582915      122.3  81.23949       22.52489 33.05286       12.87021 20.84851 4.012645 13.64188 3.391307 7.206628       5.253787 0.01 
1 1 1 3   36 10 o 17.03496 2.485751  46.33259       11.48221 3.169198      127.8  93.69086       22.91617 30.45766       13.26784 22.72094 3.739996 12.88079 3.565494 9.840156       5.167235 0.01 
1 1 1 3   36 11 f 8.713969 3.464530  11.62816       12.61978 4.635158      -131.7 4.445828       19.99446 16.38392       16.26996 8.612710 3.892895 9.744502 3.913704 -1.131792      5.520119 0.01 
1 1 1 3   36 12 o 10.11550 4.636835  14.26752       29.64966 3.275006      -44.8  0.000000       0.000000 14.26752       29.64966 ?        ?        10.11550 4.636835 ?              ?        0.01 
1 1 1 3   36 13 o 13.60782 4.237726  38.83155       17.83384 1.822864      116.1  41.49821       22.21104 33.99302       29.91867 13.30447 4.741319 11.72603 5.047492 1.578442       6.925119 0.01 
1 1 1 3   37 0  o 13.90169 2.657512  31.56486       9.945648 15.49386      130.0  56.64230       17.81489 20.20983       11.98770 17.59510 3.739323 10.58960 3.492546 7.005495       5.116680 0.05 
1 1 1 3   37 1  o 8.203978 3.369774  8.537543       12.38267 10.84670      -25.1  0.000000       0.000000 8.537543       12.38267 ?        ?        8.203978 3.369774 ?              ?        0.02 
1 1 1 3   37 2  o 16.64026 3.072970  47.01059       13.76045 1.395514      33.7   60.82458       19.32371 32.79925       19.59965 17.96043 3.957817 12.47182 4.452866 5.488609       5.957544 0.01 
1 1 1 3   37 3  o 6.706167 2.965647  0.8309731      10.94666 8.686775      -85.9  0.000000       0.000000 0.8309731      10.94666 ?        ?        6.706167 2.965647 ?              ?        0.01 
1 1 1 3   37 4  o 10.08646 2.999285  17.56782       9.072687 8.200906      104.3  9.338531       17.86566 20.42757       10.53178 8.919009 3.869847 10.71751 3.241800 -1.798506      5.048265 0.02 
1 1 1 3   37 5  o 10.51116 2.966786  19.08710       9.091025 3.818022      121.1  16.95640       18.76524 19.74054       10.39196 9.932985 4.120701 10.53351 3.227103 -0.6005220     5.233963 0.01 
1 1 1 3   37 6  o 6.717001 2.835635  3.733274       9.123682 14.79173      -98.9  7.358151       17.77076 2.435791       10.63188 8.628950 3.798812 6.836333 2.975558 1.792617       4.825445 0.02 
1 1 1 3   37 7  o 11.28452 3.146511  22.61801       10.29169 2.486881      10.2   63.65097       19.75254 7.327738       12.05769 18.12750 4.006810 7.862453 3.285698 10.26504       5.181731 0.01 
1 1 1 3   37 8  o 5.424480 2.543849  -6.209169      9.729275 4.056194      107.6  -0.5845653     16.32090 -9.309799      12.11778 7.511711 3.442134 5.788694 2.751664 1.723016       4.406806 0.00 
1 1 1 3   37 9  o 6.583641 2.880484  2.005994       10.07527 4.568665      -136.5 26.77427       19.63576 -6.845393      11.73831 11.09851 4.349683 5.902336 2.776195 5.196170       5.160136 0.01 
1 1 1 3   37 10 f 13.53229 3.450468  34.16471       13.08366 8.697417      -24.9  25.95309       20.82824 39.51696       16.81539 10.89537 4.409599 13.79988 4.078122 -2.904510      6.006300 0.03 
1 1 1 3   38 0  o 7.662383 3.013956  8.631065       9.457181 4.543746      126.1  -5.792181      15.77678 16.72038       11.81524 6.863142 3.225108 9.527445 3.450270 -2.664303      4.722890 0.01 
1 1 1 3   38 1  o 9.618289 3.182334  16.73455       9.950210 2.511243      4.6    51.81070       18.56951 2.607248       11.78485 15.81076 4.151509 7.003015 3.087863 8.807741       5.173965 0.01 
1 1 1 3   38 2  o 6.304918 2.762079  1.568817       9.290339 8.514821      -6.5   16.97359       17.55070 -4.427986      10.95032 9.616299 3.986848 5.929102 2.753190 3.687196       4.845102 0.01 
1 1 1 3   38 3  o 8.152102 3.035436  10.93472       9.247484 2.726861      175.8  14.53106       17.90071 9.625577       10.80026 9.278370 3.946740 7.995928 3.196425 1.282442       5.078769 0.00 
1 1 1 3   38 4  o 5.065150 2.376814  -5.627737      8.516135 4.292258      178.2  -0.8305372     17.12863 -7.202971      9.815249 7.495959 3.467744 5.297325 2.505865 2.198635       4.278388 0.00 
1 1 1 3   38 5  o 6.281560 2.796243  0.6612543      9.892684 5.544672      121.4  0.000000       0.000000 0.6612543      9.892684 ?        ?        6.281560 2.796243 ?              ?        0.01 
1 1 1 3   38 6  o 5.381330 2.477824  -3.220222      8.598438 6.288480      -36.9  5.885757       18.22866 -5.826109      9.751451 8.245173 3.722812 5.413230 2.541169 2.831942       4.507423 0.01 
1 1 1 3   38 7  o 5.980374 2.702188  -0.9138073     9.624270 2.770598      -10.4  -8.628115      16.97857 2.738465       11.68246 6.789419 3.235751 6.942936 3.067329 -0.1535172     4.458541 0.00 
1 1 1 3   39 0  o 11.24155 4.580624  34.04661       22.65348 10.69800      43.6   0.000000       0.000000 34.04661       22.65348 ?        ?        11.24155 4.580624 ?              ?        0.03 
1 1 1 3   39 1  f 8.005106 3.210392  10.52679       10.93092 11.12046      -122.4 37.46870       17.48719 -6.751081      14.00396 12.65321 4.219803 6.277183 2.976386 6.376026       5.163875 0.02 
1 1 1 3   39 2  o 7.270654 2.969907  7.417664       9.551508 7.878399      -53.9  23.64233       17.65696 0.7058676      11.35657 10.22121 4.086667 6.517067 2.940874 3.704142       5.034837 0.01 
1 1 1 3   39 3  o 9.345925 3.110029  16.32553       9.499725 10.80979      110.8  44.76384       18.41159 6.007980       11.08991 13.85936 4.304191 7.233232 3.092505 6.626124       5.299967 0.03 
1 1 1 4   0  0  o 76.98598 1.730453  829.2411       37.17806 178.2021      0.0    829.2411       37.17806 829.2411       37.17806 76.98598 1.730453 76.98598 1.730453 0.000000       0.000000 0.19 
1 1 1 4   0  1  f 670.7756 9.840226  62986.57       1843.243 56.24864      0.0    62986.57       1843.243 62986.57       1843.243 670.7756 9.840226 670.7756 9.840226 0.000000       0.000000 0.52 
1 1 1 4   0  2  o 87.49033 1.861483  1070.815       45.45546 158.6663      0.0    1070.815       45.45546 1070.815       45.45546 87.49033 1.861483 87.49033 1.861483 0.000000       0.000000 0.23 
1 1 1 4   0  3  o 107.5405 2.941633  1619.443       88.23399 21.22363      180.0  1619.443       88.23399 1619.443       88.23399 107.5405 2.941633 107.5405 2.941633 0.000000       0.000000 0.05 
1 1 1 4   0  4  o 156.0094 3.744523  3406.940       163.0019 67.15509      0.0    3406.940       163.0019 3406.940       163.0019 156.0094 3.744523 156.0094 3.744523 0.000000       0.000000 0.26 
1 1 1 4   0  5  o 72.84747 1.792192  742.7365       36.42635 108.1207      180.0  742.7365       36.42635 742.7365       36.42635 72.84747 1.792192 72.84747 1.792192 0.000000       0.000000 0.29 
1 1 1 4   0  6  o 50.38720 1.739861  355.9641       24.42692 9.344534      180.0  355.9641       24.42692 355.9641       24.42692 50.38720 1.739861 50.38720 1.739861 0.000000       0.000000 0.02 
1 1 1 4   0  7  o 242.5285 3.789481  8225.601       256.6341 2.862092      0.0    8225.601       256.6341 8225.601       256.6341 242.5285 3.789481 242.5285 3.789481 0.000000       0.000000 0.02 
1 1 1 4   0  8  o 596.6423 12.44703  49920.08       2072.830 54.83704      0.0    49920.08       2072.830 49920.08       2072.830 596.6423 12.44703 596.6423 12.44703 0.000000       0.000000 0.51 
1 1 1 4   0  9  o 183.4584 3.031355  4706.107       155.2808 69.94481      180.0  4706.107       155.2808 4706.107       155.2808 183.4584 3.031355 183.4584 3.031355 0.000000       0.000000 0.16 
1 1 1 4   0  10 o 236.8978 3.730612  7846.897       246.7795 80.43007      180.0  7846.897       246.7795 7846.897       246.7795 236.8978 3.730612 236.8978 3.730612 0.000000       0.000000 0.19 
1 1 1 4   0  11 o 123.4935 2.368298  2132.943       81.64523 60.45268      180.0  2132.943       81.64523 2132.943       81.64523 123.4935 2.368298 123.4935 2.368298 0.000000       0.000000 0.08 
1 1 1 4   0  12 o 339.9291 5.151725  16159.43       489.0204 62.44674      0.0    16159.43       489.0204 16159.43       489.0204 339.9291 5.151725 339.9291 5.151725 0.000000       0.000000 0.23 
1 1 1 4   0  13 o 159.4126 2.792444  3553.750       124.2846 214.8085      180.0  3553.750       124.2846 3553.750       124.2846 159.4126 2.792444 159.4126 2.792444 0.000000       0.000000 0.41 
1 1 1 4   0  14 o 143.8833 2.623843  2895.412       105.3982 199.0694      0.0    2895.412       105.3982 2895.412       105.3982 143.8833 2.623843 143.8833 2.623843 0.000000       0.000000 0.38 
1 1 1 4   0  15 o 82.13004 3.099116  946.6482       70.88306 56.51016      180.0  946.6482       70.88306 946.6482       70.88306 82.13004 3.099116 82.13004 3.099116 0.000000       0.000000 0.08 
1 1 1 4   0  16 o 124.7186 2.443311  2176.130       85.06377 86.04943      180.0  2176.130       85.06377 2176.130       85.06377 124.7186 2.443311 124.7186 2.443311 0.000000       0.000000 0.19 
1 1 1 4   0  17 o 127.0895 2.477097  2259.942       87.88020 43.99611      0.0    2259.942       87.88020 2259.942       87.88020 127.0895 2.477097 127.0895 2.477097 0.000000       0.000000 0.13 
1 1 1 4   0  18 o 178.4393 3.059382  4455.597       152.4218 119.1773      0.0    4455.597       152.4218 4455.597       152.4218 178.4393 3.059382 178.4393 3.059382 0.000000       0.000000 0.45 
1 1 1 4   0  19 o 246.4087 5.539298  8521.171       380.9130 5.432003      180.0  8521.171       380.9130 8521.171       380.9130 246.4087 5.539298 246.4087 5.539298 0.000000       0.000000 0.03 
1 1 1 4   0  20 o 208.2139 3.440361  6069.340       200.0125 2.821090      180.0  6069.340       200.0125 6069.340       200.0125 208.2139 3.440361 208.2139 3.440361 0.000000       0.000000 0.01 
1 1 1 4   0  21 o 19.63894 5.307214  64.52599       25.16455 46.36113      0.0    64.52599       25.16455 64.52599       25.16455 19.63894 5.307214 19.63894 5.307214 0.000000       0.000000 0.02 
1 1 1 4   0  22 o 200.8326 3.385222  5649.322       189.8252 65.85488      0.0    5649.322       189.8252 5649.322       189.8252 200.8326 3.385222 200.8326 3.385222 0.000000       0.000000 0.27 
1 1 1 4   0  23 o 44.91406 2.843253  285.5976       35.34684 7.246609      180.0  285.5976       35.34684 285.5976       35.34684 44.91406 2.843253 44.91406 2.843253 0.000000       0.000000 0.01 
1 1 1 4   0  24 o 121.2135 3.887136  2066.317       131.3342 72.68816      180.0  2066.317       131.3342 2066.317       131.3342 121.2135 3.887136 121.2135 3.887136 0.000000       0.000000 0.21 
1 1 1 4   0  25 o 58.47645 3.128186  483.3501       50.77126 40.89030      0.0    483.3501       50.77126 483.3501       50.77126 58.47645 3.128186 58.47645 3.128186 0.000000       0.000000 0.06 
1 1 1 4   0  26 o 12.59511 5.878065  32.85390       23.04660 19.42808      0.0    32.85390       23.04660 32.85390       23.04660 12.59511 5.878065 12.59511 5.878065 0.000000       0.000000 0.01 
1 1 1 4   0  27 o 7.344622 4.707231  1.279595       21.81826 50.14918      180.0  1.279595       21.81826 1.279595       21.81826 7.344622 4.707231 7.344622 4.707231 0.000000       0.000000 0.01 
1 1 1 4   0  28 o 65.56793 2.450741  606.2166       44.75261 46.81442      0.0    606.2166       44.75261 606.2166       44.75261 65.56793 2.450741 65.56793 2.450741 0.000000       0.000000 0.12 
1 1 1 4   0  29 o 28.84765 3.162510  121.7066       24.71037 28.15506      180.0  121.7066       24.71037 121.7066       24.71037 28.84765 3.162510 28.84765 3.162510 0.000000       0.000000 0.03 
1 1 1 4   0  30 o 35.40350 2.656945  179.9333       25.93246 1.131530      0.0    179.9333       25.93246 179.9333       25.93246 35.40350 2.656945 35.40350 2.656945 0.000000       0.000000 0.00 
1 1 1 4   0  31 o 18.62718 4.088245  56.17654       18.62343 5.070256      0.0    56.17654       18.62343 56.17654       18.62343 18.62718 4.088245 18.62718 4.088245 0.000000       0.000000 0.00 
1 1 1 4   0  32 o 12.76593 5.191716  33.19263       18.16088 7.310907      0.0    33.19263       18.16088 33.19263       18.16088 12.76593 5.191716 12.76593 5.191716 0.000000       0.000000 0.00 
1 1 1 4   0  33 o 7.714166 4.651225  9.736068       18.25199 36.94719      180.0  9.736068       18.25199 9.736068       18.25199 7.714166 4.651225 7.714166 4.651225 0.000000       0.000000 0.01 
1 1 1 4   0  34 o 13.33004 5.321457  36.46212       19.19041 17.89205      0.0    36.46212       19.19041 36.46212       19.19041 13.33004 5.321457 13.33004 5.321457 0.000000       0.000000 0.01 
1 1 1 4   1  0  o 510.6695 5.319330  36460.93       758.9404 154.7084      -179.9 36135.86       1062.732 36799.25       1084.198 508.1777 7.485095 512.8117 7.567279 -4.633972      10.64379 0.73 
1 1 1 4   1  1  o 152.4496 1.822180  3246.961       77.61190 69.49954      41.8   3215.462       108.8773 3279.503       110.6641 151.7007 2.568851 153.2037 2.585393 -1.503036      3.644620 0.16 
1 1 1 4   1  2  o 310.2341 3.832376  13451.44       332.1762 29.63628      43.8   13268.38       401.0842 13851.20       592.7072 308.0805 4.659727 314.6519 6.742159 -6.571381      8.195717 0.16 
1 1 1 4   1  3  o 334.1664 3.555876  15606.63       331.9864 133.4631      70.1   15755.35       474.0810 15463.52       465.0485 335.6748 5.055021 332.5546 5.005235 3.120239       7.113763 0.67 
1 1 1 4   1  4  o 296.2191 3.185310  12263.18       263.6183 70.10914      77.6   12383.22       376.5519 12147.80       369.1824 297.5966 4.528831 294.7569 4.482974 2.839630       6.372391 0.48 
1 1 1 4   1  5  o 223.8120 2.876155  7000.739       179.8484 115.4419      -131.3 6964.749       309.7248 7019.047       220.9065 223.1359 4.968162 224.0789 3.528555 -0.9429626     6.093712 0.69 
1 1 1 4   1  6  o 227.3422 2.529395  7222.623       160.6599 55.42411      157.0  7300.645       229.3668 7147.471       225.1079 228.5257 3.592401 226.1169 3.563254 2.408737       5.059854 0.43 
1 1 1 4   1  7  o 564.1721 8.320580  44603.92       1311.523 127.8150      68.7   43770.78       1817.724 45508.63       1894.187 558.0328 11.65889 568.9246 11.91673 -10.89172      16.67148 0.87 
1 1 1 4   1  8  f 748.6495 8.957350  78499.28       1873.566 275.0421      -52.1  78088.45       3227.182 78708.15       2301.058 744.7608 15.50943 749.1531 10.99376 -4.392334      19.01066 0.92 
1 1 1 4   1  9  o 680.2068 7.053422  64715.29       1340.453 177.1419      127.3  63960.32       1871.926 65509.84       1920.377 675.8151 9.914024 683.9289 10.04997 -8.113831      14.11700 0.80 
1 1 1 4   1  10 o 243.8876 3.117596  8311.160       212.4322 221.0609      43.4   8329.558       260.7136 8274.816       366.4350 244.1431 3.822155 243.2974 5.390744 0.8457184      6.608252 0.48 
1 1 1 4   1  11 o 263.4178 2.893923  9695.404       212.9820 38.07491      -129.7 9667.829       300.4468 9723.259       301.9631 263.0144 4.088625 263.7671 4.097533 -0.7526550     5.788491 0.11 
1 1 1 4   1  12 o 212.5686 2.425318  6313.280       144.0386 171.0898      107.5  6344.448       204.6877 6282.706       202.7290 213.0739 3.438354 212.0350 3.422139 1.038971       4.851115 0.38 
1 1 1 4   1  13 o 183.8338 2.514540  4722.067       129.1501 86.91449      -96.1  4670.841       156.4642 4831.592       228.7844 182.8237 3.063174 185.9090 4.404686 -3.085312      5.365100 0.20 
1 1 1 4   1  14 o 344.5530 3.688849  16595.80       355.1058 229.9556      -17.9  16646.45       503.7123 16545.75       500.6922 344.9565 5.226457 343.9130 5.210885 1.043549       7.380324 0.73 
1 1 1 4   1  15 o 330.4678 3.555321  15270.60       328.2607 81.35984      31.0   15363.07       467.1068 15180.37       461.4070 331.3057 5.046340 329.3338 5.014609 1.971863       7.114200 0.41 
1 1 1 4   1  16 o 81.16688 1.753695  920.6329       39.76892 89.43272      122.6  949.7037       70.19890 906.8932       48.26036 82.35335 3.056274 80.52352 2.147062 1.829826       3.735062 0.13 
1 1 1 4   1  17 f 179.6043 3.060477  4512.733       153.5736 54.82610      14.5   0.000000       0.000000 4512.733       153.5736 ?        ?        179.6043 3.060477 ?              ?        0.22 
1 1 1 4   1  18 o 143.9323 2.170082  2896.432       87.26607 82.66312      -113.3 2832.115       147.9411 2930.752       108.0697 142.1602 3.727991 144.7511 2.672214 -2.590973      4.586791 0.26 
1 1 1 4   1  19 o 138.5238 1.849396  2682.458       71.57561 117.1182      48.4   2721.855       102.2011 2644.532       100.2729 139.4882 2.622451 137.4935 2.610301 1.994690       3.700124 0.35 
1 1 1 4   1  20 o 98.32040 1.856375  1351.484       50.99413 40.51987      -89.6  1341.037       62.67586 1371.943       87.70899 97.91945 2.290976 98.93592 3.177187 -1.016472      3.917025 0.09 
1 1 1 4   1  21 o 146.1802 1.924958  2988.024       78.61776 87.46967      85.7   2978.164       110.8703 2997.995       111.4970 145.8675 2.720481 146.3517 2.726808 -0.4842072     3.851818 0.26 
1 1 1 4   1  22 o 45.48841 1.935710  289.9189       24.54471 33.36834      -94.3  293.3990       35.37035 286.6865       34.08807 45.68904 2.784088 45.16839 2.713717 0.5206528      3.887853 0.03 
1 1 1 4   1  23 f 60.67046 2.104545  515.6806       35.61953 14.71640      -36.7  540.1857       42.25050 455.4682       66.22876 62.06685 2.441233 56.75846 4.206325 5.308384       4.863413 0.02 
1 1 1 4   1  24 o 55.95559 1.820057  438.5575       28.41588 57.70124      29.1   439.1023       39.67620 437.9838       40.71623 55.91924 2.546239 55.83963 2.617123 0.7960129E-01  3.651392 0.08 
1 1 1 4   1  25 o 106.2758 2.072319  1582.451       61.53214 62.63196      -119.3 1599.009       112.8835 1575.452       73.39455 106.3942 3.803654 105.9734 2.478884 0.4208603      4.540116 0.17 
1 1 1 4   1  26 o 62.34099 1.727575  544.8986       30.06093 85.99769      -167.4 562.6093       42.81775 527.6840       42.21383 63.23525 2.428072 61.22995 2.472716 2.005299       3.465524 0.17 
1 1 1 4   1  27 o 56.67546 1.769695  450.9571       27.98800 96.23070      39.8   457.6494       39.95516 444.5097       39.21716 56.95087 2.517306 56.12804 2.507165 0.8228340      3.552845 0.19 
1 1 1 4   1  28 o 6.437578 3.022395  -14.13586      13.80152 75.81945      -141.9 -23.58604      19.40754 -4.466836      19.63097 7.331721 3.484335 9.087975 3.997088 -1.756254      5.302575 0.01 
1 1 1 4   1  29 o 34.93122 1.905033  172.4543       18.52167 34.98434      39.5   151.6416       25.50938 195.6599       26.93600 32.51465 2.836449 37.02908 2.620560 -4.514431      3.861706 0.05 
1 1 1 4   1  30 o 33.63163 1.905719  160.3183       17.83351 12.30078      -111.3 156.9430       25.10567 163.7560       25.33670 33.02025 2.746159 33.74657 2.710024 -0.7263222     3.858189 0.02 
1 1 1 4   1  31 o 27.34792 5.507342  120.3315       40.62309 17.75378      -117.5 0.000000       0.000000 120.3315       40.62309 ?        ?        27.34792 5.507342 ?              ?        0.02 
1 1 1 4   1  32 o 24.38884 2.226341  85.78511       15.00317 7.244068      60.1   76.15586       20.73087 96.37514       21.74051 22.50275 3.403615 25.49765 3.116518 -2.994904      4.614898 0.01 
1 1 1 4   1  33 o 12.93075 3.501668  25.86998       12.95953 3.103239      51.5   42.41612       19.15406 11.90057       17.59954 16.31624 4.182607 10.47925 4.114698 5.836999       5.867277 0.00 
1 1 1 4   1  34 o 12.09670 3.593642  22.64819       13.02966 20.13968      31.0   19.05667       18.32578 26.31995       18.52936 11.69937 4.287827 13.03674 4.343631 -1.337369      6.103490 0.01 
1 1 1 4   2  0  o 105.6006 1.425971  1557.902       42.07147 91.58875      -74.8  1535.540       58.91354 1581.174       60.10031 104.8367 2.011364 106.3831 2.022057 -1.546333      2.852069 0.15 
1 1 1 4   2  1  o 480.2419 6.016721  32255.03       807.2921 98.70702      -31.9  43531.48       1301.779 25208.30       1029.070 557.6126 8.355912 424.2919 8.680992 133.3207       12.04910 0.60 
1 1 1 4   2  2  o 225.7706 2.499445  7122.095       157.6601 28.92774      -128.8 7186.055       224.8308 7060.216       221.1449 226.7576 3.548814 224.7641 3.521592 1.993469       4.999569 0.12 
1 1 1 4   2  3  f 138.1872 1.714667  2667.877       66.20007 47.52359      -11.4  2637.988       92.97274 2698.616       94.28308 137.4031 2.421856 138.9730 2.428245 -1.569885      3.429542 0.14 
1 1 1 4   2  4  o 287.8365 3.103557  11578.96       249.5838 37.94023      148.2  11639.12       354.7701 11520.02       351.1869 288.5170 4.401136 287.0384 4.379126 1.478577       6.208602 0.33 
1 1 1 4   2  5  o 231.9852 2.967482  7521.681       192.3353 142.3962      11.2   7467.538       233.7913 7635.061       338.3177 231.1209 3.620581 233.6092 5.183510 -2.488297      6.322767 0.77 
1 1 1 4   2  6  o 337.4793 5.088408  15932.75       479.7775 89.80270      -125.5 0.000000       0.000000 15932.75       479.7775 ?        ?        337.4793 5.088408 ?              ?        0.74 
1 1 1 4   2  7  o 450.8173 4.729775  28418.69       595.7333 164.2201      96.3   28371.59       840.9924 28466.13       844.0038 450.2253 6.685769 450.9731 6.698582 -0.7478333     9.464170 0.86 
1 1 1 4   2  8  o 525.8159 5.485507  38659.44       805.8631 78.12253      58.3   38290.76       1128.044 39043.70       1151.648 523.0625 7.719008 528.1693 7.804332 -5.106812      10.97682 0.55 
1 1 1 4   2  9  o 271.8551 2.964897  10326.44       225.1946 131.9646      82.7   10369.14       319.6377 10284.36       317.3214 272.3866 4.200118 271.2711 4.186828 1.115479       5.930473 0.38 
1 1 1 4   2  10 o 545.7106 5.690241  41633.77       867.5687 262.4988      50.9   40911.11       1204.005 42414.19       1251.211 540.7504 7.969310 550.5768 8.133953 -9.826416      11.38732 0.80 
1 1 1 4   2  11 o 501.2575 6.053648  35133.58       847.7910 80.52919      -162.6 34652.38       1022.934 36189.20       1515.079 497.6983 7.356487 508.2151 10.67031 -10.51675      12.96046 0.39 
1 1 1 4   2  12 o 343.9374 4.245862  16533.94       407.9962 87.16647      -34.7  16487.85       498.0871 16627.93       711.2740 343.4114 5.191344 344.7233 7.385085 -1.311951      9.027155 0.32 
1 1 1 4   2  13 o 94.93208 1.539491  1259.057       40.83204 59.61771      100.9  1265.604       57.59590 1252.442       57.89570 95.17443 2.166010 94.67806 2.188699 0.4963684      3.079287 0.07 
1 1 1 4   2  14 o 120.3384 1.688277  2023.278       56.76212 114.2295      -140.0 2024.040       79.99312 2022.506       80.55737 120.3520 2.378968 120.3061 2.396662 0.4586792E-01  3.376904 0.19 
1 1 1 4   2  15 o 61.27044 2.147756  525.2576       36.70917 162.1428      7.0    525.2576       36.70917 0.000000       0.000000 61.27044 2.147756 ?        ?        ?              ?        0.17 
1 1 1 4   2  16 o 103.4465 2.268440  1495.777       65.56225 88.83656      -123.2 0.000000       0.000000 1495.777       65.56225 ?        ?        103.4465 2.268440 ?              ?        0.17 
1 1 1 4   2  17 o 199.6371 3.304261  5577.064       184.3005 65.34311      41.0   0.000000       0.000000 5577.064       184.3005 ?        ?        199.6371 3.304261 ?              ?        0.28 
1 1 1 4   2  19 o 112.5223 1.683455  1769.751       52.92379 34.97993      123.9  1772.589       74.73851 1766.897       74.95305 112.5799 2.376145 112.3984 2.386813 0.1814804      3.367928 0.09 
1 1 1 4   2  20 o 36.73135 1.957255  189.1764       20.01356 9.060503      72.2   178.5115       27.67766 200.8635       28.97370 35.60516 2.804949 37.78551 2.763641 -2.180359      3.937696 0.01 
1 1 1 4   2  21 o 75.84234 1.812260  804.2405       38.40105 58.42809      -89.1  806.9982       48.12784 799.4088       63.70509 75.91940 2.271546 75.49473 3.026410 0.4246674      3.784056 0.09 
1 1 1 4   2  22 o 129.9296 2.154748  2361.789       78.21960 100.1451      -125.9 2393.457       95.53620 2297.393       136.2331 130.7520 2.615223 127.8876 3.817066 2.864403       4.627028 0.26 
1 1 1 4   2  23 o 115.1347 1.783639  1854.045       57.37518 52.10672      4.8    1856.827       80.96020 1851.238       81.32252 115.1519 2.516458 114.9768 2.531569 0.1751099      3.569510 0.13 
1 1 1 4   2  24 o 56.40723 2.013564  445.9375       31.68209 53.18348      95.2   433.3951       39.71734 467.8814       52.53477 55.55004 2.566018 57.62807 3.276386 -2.078030      4.161629 0.07 
1 1 1 4   2  25 o 25.07310 2.865366  89.45408       19.71239 74.28166      174.1  104.0665       28.47919 76.01444       27.31246 26.88008 3.906422 22.79150 4.448936 4.088587       5.920571 0.05 
1 1 1 4   2  26 o 24.71205 3.887866  88.57323       25.95728 52.42682      7.1    0.000000       0.000000 88.57323       25.95728 ?        ?        24.71205 3.887866 ?              ?        0.04 
1 1 1 4   2  27 o 30.26177 2.326772  129.5785       19.52155 28.30450      130.5  106.7837       27.32993 153.3239       27.89398 27.17105 3.695877 32.78745 3.081144 -5.616398      4.811752 0.03 
1 1 1 4   2  28 o 43.62756 1.856950  268.0098       22.58279 47.35981      -110.6 227.7760       31.28802 311.7632       32.62786 40.00102 2.817628 46.91513 2.498236 -6.914112      3.765662 0.08 
1 1 1 4   2  29 o 24.46030 2.376486  85.50507       16.03636 22.21438      3.8    93.80698       23.38658 78.13725       22.03168 25.35326 3.386173 23.05827 3.532211 2.294989       4.893126 0.02 
1 1 1 4   2  30 o 11.95570 4.145487  19.49538       16.89775 14.82995      -17.7  26.17233       18.21064 -21.86629      45.32472 13.37170 4.297360 12.47293 5.723210 0.8987751      7.156986 0.01 
1 1 1 4   2  31 o 15.80255 3.140477  37.44727       13.37680 19.87087      107.7  21.35965       18.67111 54.41356       19.17422 12.39475 4.353591 18.90312 3.762902 -6.508364      5.754406 0.01 
1 1 1 4   2  32 o 16.69919 2.901266  41.61460       13.04517 18.56195      -77.8  26.84036       17.59484 59.65038       19.44018 13.26621 4.219946 19.75250 3.657293 -6.486287      5.584240 0.01 
1 1 1 4   2  33 o 8.166943 3.330531  4.801444       11.98785 24.82321      64.8   13.92508       17.14897 -3.917529      16.76435 10.73592 4.103194 8.167822 3.637738 2.568103       5.483552 0.01 
1 1 1 4   2  34 o 7.814695 3.295679  2.385838       12.30393 19.20343      -124.0 11.72511       17.26588 -7.250221      17.53807 10.33798 4.070566 7.972685 3.620448 2.365291       5.447674 0.01 
1 1 1 4   3  0  o 169.0467 2.266313  3992.694       107.0378 65.10239      99.5   4027.607       132.2476 3926.384       182.2565 169.7770 2.788034 167.6101 3.891992 2.166870       4.787560 0.18 
1 1 1 4   3  2  f 569.4135 8.383874  45410.38       1333.777 65.03219      -60.3  45410.38       1333.777 0.000000       0.000000 569.4135 8.383874 ?        ?        ?              ?        0.60 
1 1 1 4   3  3  o 478.8156 5.005789  32061.14       669.6558 171.0610      -32.8  32513.47       961.2868 31634.66       933.4014 481.9169 7.139537 475.3753 7.027826 6.541565       10.01815 0.87 
1 1 1 4   3  4  o 257.5669 2.812214  9271.283       202.3714 74.50783      -30.6  9235.147       285.2285 9307.913       287.1743 257.0117 3.972182 258.0216 3.983627 -1.009918      5.625612 0.57 
1 1 1 4   3  5  o 288.4184 4.409496  11633.66       355.3225 44.47005      80.5   11548.08       498.7527 11721.86       506.3369 287.1959 6.215788 289.3438 6.263463 -2.147919      8.824227 0.46 
1 1 1 4   3  6  f 187.2199 2.490298  4898.094       130.2609 131.9529      96.5   4812.792       157.1235 5085.584       232.9431 185.5679 3.030592 190.7045 4.371978 -5.136627      5.319650 0.64 
1 1 1 4   3  7  o 345.7405 4.248775  16710.79       410.4165 59.18766      47.7   16866.65       717.0855 16634.86       500.4978 347.0936 7.394581 344.8923 5.194072 2.201294       9.036493 0.45 
1 1 1 4   3  8  o 126.9618 1.659709  2251.969       58.87299 84.89747      -29.9  2219.218       82.24577 2286.386       84.31058 126.0302 2.335759 127.9230 2.358971 -1.892807      3.319716 0.16 
1 1 1 4   3  9  o 249.0785 2.749618  8668.289       191.3460 185.1120      102.4  8586.834       267.8503 8753.183       273.4447 247.8831 3.867536 250.2716 3.910633 -2.388535      5.500081 0.45 
1 1 1 4   3  10 o 330.3952 3.537877  15253.93       326.5783 263.8089      -79.4  14958.29       452.5348 15575.25       471.7683 327.1295 4.951324 333.8033 5.058565 -6.673737      7.078467 0.67 
1 1 1 4   3  11 o 476.6935 5.770789  31772.38       768.5732 38.69742      8.6    32226.93       955.1407 30937.46       1294.500 479.9784 7.122540 469.9835 9.858449 9.994904       12.16222 0.20 
1 1 1 4   3  12 o 96.88951 1.758428  1311.524       47.60056 56.29065      -130.1 1405.757       60.56011 1159.200       76.99616 100.3074 2.160940 91.03033 3.031646 9.277107       3.722974 0.07 
1 1 1 4   3  13 o 109.7722 1.614429  1683.489       49.51333 117.7696      -123.5 1694.726       70.10629 1672.306       69.93887 110.1324 2.278406 109.4014 2.288152 0.7309799      3.229052 0.16 
1 1 1 4   3  14 o 180.1336 2.147105  4534.019       108.0585 167.1356      113.2  4554.193       153.0856 4513.986       152.5513 180.5105 3.035437 179.7118 3.038285 0.7986755      4.294770 0.41 
1 1 1 4   3  15 o 204.7730 2.735621  5861.296       156.5091 14.46491      -152.6 5920.132       273.0454 5832.506       191.0006 205.6706 4.751731 204.2383 3.347239 1.432312       5.812311 0.05 
1 1 1 4   3  16 o 216.2353 2.477132  6536.599       149.6534 83.69093      -74.6  6336.554       205.6951 6761.574       218.1360 212.8267 3.459291 219.8400 3.551483 -7.013321      4.957794 0.32 
1 1 1 4   3  17 o 293.0464 3.201779  12016.25       262.1432 28.82273      23.4   11905.91       367.2874 12130.83       374.2641 291.4617 4.510385 294.1927 4.553396 -2.731018      6.409133 0.19 
1 1 1 4   3  18 o 68.49425 1.786827  656.2032       34.16461 27.60165      -158.4 638.0375       59.32753 665.2161       41.78925 67.44714 3.157103 68.94267 2.172241 -1.495537      3.832222 0.04 
1 1 1 4   3  19 o 52.19170 1.617695  381.0988       23.56049 47.60453      -53.9  380.3842       32.95102 381.8463       33.70076 52.10476 2.268939 52.20173 2.316471 -0.9696579E-01 3.242549 0.06 
1 1 1 4   3  20 o 40.51152 1.876126  229.9463       21.17729 46.83889      153.2  241.8080       30.05084 218.2437       29.84861 41.49037 2.605535 39.39730 2.728590 2.093071       3.772799 0.04 
1 1 1 4   3  21 o 102.1128 2.443804  1458.973       69.71996 43.17195      -56.0  1405.554       95.21957 1520.710       102.3657 100.0915 3.409988 104.1005 3.524660 -4.009048      4.904207 0.09 
1 1 1 4   3  22 o 111.1251 1.975839  1727.263       61.34432 70.74125      144.5  1733.996       76.48372 1715.120       102.7118 111.3025 2.459536 110.5549 3.329098 0.7476654      4.139107 0.16 
1 1 1 4   3  23 o 188.6829 2.296742  4983.567       121.0753 31.55245      -8.3   4893.124       168.0701 5081.138       174.5674 186.7774 3.220738 190.3169 3.283031 -3.539551      4.599070 0.13 
1 1 1 4   3  24 o 149.0452 2.011815  3109.682       83.77544 62.38823      -90.3  3109.487       117.8880 3109.881       119.0737 148.8890 2.833975 148.8923 2.862416 -0.3295898E-02 4.028007 0.21 
1 1 1 4   3  25 o 83.47086 1.720824  975.3948       40.13119 51.78988      62.1   976.9322       56.92146 973.8754       56.58815 83.41042 2.445197 83.28156 2.434626 0.1288605      3.450564 0.12 
1 1 1 4   3  26 o 42.97000 1.930756  259.4264       23.12027 28.82958      110.9  268.9440       33.66568 250.9305       31.80739 43.62101 2.776779 42.13974 2.716092 1.481274       3.884284 0.04 
1 1 1 4   3  27 o 18.96427 4.168546  53.32865       21.48340 37.06289      -50.2  68.55894       54.09081 50.47616       23.40893 21.86374 7.422247 18.39769 4.573725 3.466051       8.718298 0.02 
1 1 1 4   3  28 o 21.27458 2.775258  65.15755       16.10301 38.29131      119.4  62.21957       22.70288 68.13216       22.84396 20.44808 4.116511 21.46371 3.955078 -1.015631      5.708617 0.03 
1 1 1 4   3  29 o 33.38864 2.577577  159.2490       23.85877 18.05014      -20.8  151.7476       26.44153 192.1178       55.34868 32.47828 2.945968 35.24931 5.823284 -2.771030      6.526052 0.03 
1 1 1 4   3  30 o 47.65501 2.417359  324.1027       32.08039 9.790615      128.1  324.1027       32.08039 0.000000       0.000000 47.65501 2.417359 ?        ?        ?              ?        0.02 
1 1 1 4   3  31 o 33.42546 1.897666  158.9277       17.64901 27.68607      111.6  189.9681       25.34997 129.7289       24.58647 36.31623 2.513937 29.78349 2.995305 6.532745       3.910465 0.04 
1 1 1 4   3  32 o 24.60978 2.352701  87.71755       15.97983 11.65329      -116.2 74.95651       24.09977 97.73032       21.34749 21.97588 4.075162 25.70076 3.031211 -3.724884      5.078896 0.01 
1 1 1 4   3  33 o 9.040949 3.575311  7.974800       13.37208 11.96178      -116.9 -5.915089      16.44894 35.04336       22.96261 7.865147 3.545161 14.81673 4.830811 -6.951581      5.992070 0.00 
1 1 1 4   3  34 o 12.06482 3.980690  22.16108       15.57233 8.323803      11.8   8.851552       29.59608 27.25639       18.31210 11.82905 5.054565 13.20095 4.314632 -1.371897      6.645651 0.00 
1 1 1 4   4  1  o 569.7545 5.922475  45407.04       942.7615 199.0087      -165.9 45048.29       1322.049 45778.22       1344.773 567.1352 8.343537 571.6980 8.419214 -4.562805      11.85318 0.89 
1 1 1 4   4  2  o 245.7124 3.102265  8437.376       212.9692 122.8711      -128.6 8409.297       260.1460 8494.435       370.8399 245.2789 3.796173 246.4433 5.385905 -1.164322      6.589303 0.58 
1 1 1 4   4  3  o 256.2615 5.607972  9187.663       401.5134 48.23033      36.0   9187.663       401.5134 0.000000       0.000000 256.2615 5.607972 ?        ?        ?              ?        0.38 
1 1 1 4   4  4  o 282.0878 3.048581  11121.82       240.2663 118.5080      -94.3  11189.83       341.7238 11055.32       337.8845 282.8745 4.323850 281.1707 4.301178 1.703827       6.098837 0.78 
1 1 1 4   4  5  o 177.6180 2.066755  4408.190       102.5620 84.79587      -62.7  4395.492       144.5363 4421.069       145.5584 177.3405 2.917146 177.8554 2.929269 -0.5148773     4.134049 0.51 
1 1 1 4   4  6  o 79.71561 1.319735  887.7783       29.39281 41.93661      -20.1  871.9848       40.96383 904.5386       42.19911 79.00008 1.855932 80.46107 1.877183 -1.460991      2.639754 0.10 
1 1 1 4   4  7  o 410.5315 4.323106  23559.69       495.8532 158.3724      -6.5   23222.00       690.5125 23919.22       712.4885 407.4444 6.065859 413.5063 6.167155 -6.061920      8.650345 0.80 
1 1 1 4   4  8  o 269.6532 3.392959  10160.84       255.6201 81.74506      -87.7  9752.940       424.2243 10393.37       320.2961 264.1069 5.749168 272.6980 4.203963 -8.591125      7.122235 0.29 
1 1 1 4   4  9  o 212.6983 2.785915  6321.072       165.5551 249.4490      -164.8 6309.715       286.8144 6326.747       202.7400 212.4668 4.831690 212.7837 3.410282 -0.3168793     5.913988 0.49 
1 1 1 4   4  10 o 130.1770 1.971050  2367.511       71.68739 233.7941      -50.6  2347.640       86.82605 2410.067       127.0621 129.6265 2.397427 131.2825 3.467198 -1.656021      4.215343 0.31 
1 1 1 4   4  11 o 241.3731 2.691293  8140.418       181.4934 109.6091      141.8  8009.357       252.5530 8280.389       260.9960 239.3987 3.775895 243.4139 3.837758 -4.015228      5.383843 0.29 
1 1 1 4   4  12 o 301.8525 3.271374  12732.77       275.8899 77.61835      -89.3  12995.99       397.8326 12488.90       382.9285 304.9011 4.670147 298.8972 4.585481 6.003845       6.544991 0.28 
1 1 1 4   4  13 o 363.6665 4.470963  18490.75       454.2712 32.78870      30.0   18527.97       557.6735 18417.34       783.1622 363.9548 5.484307 362.6393 7.729759 1.315491       9.477700 0.15 
1 1 1 4   4  14 o 310.7828 3.881142  13505.08       336.9981 78.25718      -14.6  13112.14       566.2357 13720.60       419.3548 305.9576 6.624075 313.1768 4.792710 -7.219238      8.176089 0.35 
1 1 1 4   4  15 o 180.4155 2.155667  4548.910       108.6591 88.73350      -104.1 4477.323       151.1400 4625.493       156.3256 178.9547 3.022912 181.8891 3.076187 -2.934372      4.312878 0.28 
1 1 1 4   4  16 o 237.9468 2.676644  7916.585       177.9431 14.58726      -175.6 8008.933       254.0202 7827.605       249.3441 239.2194 3.800677 236.4990 3.773628 2.720459       5.355876 0.07 
1 1 1 4   4  17 o 63.14009 1.511189  557.1316       26.65845 79.44376      -17.5  549.1240       37.24311 565.5452       38.17567 62.63667 2.131275 63.56620 2.152666 -0.9295235     3.029242 0.12 
1 1 1 4   4  18 o 127.5487 1.765868  2273.988       62.92816 106.4061      -114.0 2259.199       88.29082 2289.259       89.71397 127.0965 2.486401 127.9378 2.509864 -0.8413391     3.532932 0.30 
1 1 1 4   4  19 o 45.50621 1.996293  290.0843       25.31906 77.74828      78.1   269.4615       43.86308 300.3892       31.00615 43.70957 3.624354 46.28068 2.406198 -2.571110      4.350371 0.08 
1 1 1 4   4  20 f 47.82361 2.071686  320.4259       27.61504 62.76457      123.4  296.8486       32.15292 386.7183       53.91448 45.99417 2.511644 52.39805 3.706737 -6.403873      4.477528 0.06 
1 1 1 4   4  21 o 93.91188 1.645079  1232.963       43.16366 51.97646      -136.0 1290.155       62.32772 1180.257       59.83389 96.02921 2.323096 91.81803 2.334322 4.211174       3.293301 0.10 
1 1 1 4   4  22 o 69.81641 1.674378  681.5640       32.66043 24.56000      26.0   632.3644       45.02640 736.1938       47.44619 67.17297 2.403046 72.48979 2.345772 -5.316818      3.358166 0.04 
1 1 1 4   4  23 o 69.30587 1.916711  672.5029       37.07833 42.79227      -88.4  649.3751       46.03985 715.1901       62.54829 68.05650 2.425204 71.34105 3.145823 -3.284546      3.972130 0.06 
1 1 1 4   4  24 o 36.11325 2.296933  183.4314       23.05522 27.62989      7.9    209.5518       32.40736 156.6638       32.80630 38.51824 3.035913 33.18385 3.595901 5.334393       4.706089 0.02 
1 1 1 4   4  25 o 52.24360 1.862678  382.7711       27.14477 100.0765      52.7   377.4609       38.27369 388.1455       38.50437 51.77551 2.654712 52.50838 2.633047 -0.7328720     3.739041 0.15 
1 1 1 4   4  26 o 18.59356 3.427722  50.39167       17.15063 49.35995      -137.8 48.42638       24.81194 52.18981       23.73330 18.08203 4.822807 18.75775 4.571088 -0.6757164     6.644871 0.03 
1 1 1 4   4  27 o 98.46596 1.954885  1361.639       53.77967 15.99043      71.8   1469.339       92.81522 1307.204       65.98538 101.7525 3.269094 96.30022 2.454504 5.452263       4.087978 0.06 
1 1 1 4   4  28 o 73.43369 2.916550  766.7043       59.71879 26.14447      79.9   798.0720       84.01411 734.6693       84.90314 74.32010 4.061524 71.16193 4.290294 3.158165       5.907842 0.07 
1 1 1 4   4  29 o 35.17971 1.937187  175.1092       18.96684 17.37572      174.5  173.9899       27.07276 176.1881       26.58034 34.82640 2.806096 35.06997 2.734376 -0.2435722     3.918034 0.03 
1 1 1 4   4  30 o 37.64000 1.827692  200.6081       19.16299 31.11615      -129.6 198.0752       26.91375 203.2126       27.29132 37.14390 2.610053 37.62372 2.612510 -0.4798164     3.692910 0.05 
1 1 1 4   4  31 o 22.80935 2.564063  75.59858       16.05735 12.84678      -8.1   99.78287       24.51066 57.41534       21.25318 25.86169 3.480523 19.28102 4.073163 6.580667       5.357677 0.01 
1 1 1 4   4  32 f 12.68482 3.414535  24.67033       12.36710 19.74507      -164.3 36.82544       17.17332 11.57628       17.82427 15.33052 3.976230 10.51432 4.137126 4.816201       5.738137 0.01 
1 1 1 4   4  33 o 14.82692 3.233243  33.74164       13.01539 23.54301      9.8    23.59963       18.03659 44.76062       18.80023 12.54444 4.285488 16.78482 4.054824 -4.240383      5.899746 0.01 
1 1 1 4   5  0  o 400.3749 4.213541  22409.23       471.3298 70.18973      144.0  22486.65       668.9221 22332.90       664.2247 400.9204 5.971817 399.5496 5.950227 1.370850       8.430172 0.54 
1 1 1 4   5  1  o 316.3123 3.375537  13983.88       298.3114 105.6106      166.8  13974.30       421.5866 13993.50       422.1659 316.1257 4.773272 316.3427 4.776553 -0.2169189     6.752747 0.64 
1 1 1 4   5  2  o 303.7308 4.604280  12900.46       390.7161 102.6534      -168.4 0.000000       0.000000 12900.46       390.7161 ?        ?        303.7308 4.604280 ?              ?        0.66 
1 1 1 4   5  3  o 214.2773 2.763293  6416.804       165.4298 48.32985      -59.0  6459.854       204.1780 6334.541       282.2452 214.9713 3.399520 212.8106 4.747035 2.160660       5.838757 0.38 
1 1 1 4   5  4  o 209.6071 2.357166  6139.548       138.0407 65.56324      -66.3  6241.224       198.0998 6043.578       192.4604 211.2998 3.355629 207.9290 3.312955 3.370850       4.715497 0.49 
1 1 1 4   5  5  o 304.2928 3.774600  12944.97       320.9028 45.71914      -142.7 12873.02       391.1815 13093.04       561.1437 303.3878 4.614976 305.7880 6.568147 -2.400177      8.027363 0.44 
1 1 1 4   5  6  o 354.5055 4.350836  17570.43       430.9298 51.59320      40.1   17793.83       534.3835 17155.02       728.7059 356.6764 5.362507 350.0130 7.451733 6.663361       9.180676 0.44 
1 1 1 4   5  7  o 223.6376 2.499605  6988.078       156.1806 157.8279      52.3   6826.715       215.7041 7165.890       226.4315 221.0192 3.493153 226.4410 3.579076 -5.421738      5.001190 0.50 
1 1 1 4   5  8  o 576.2403 6.922578  46443.74       1114.506 184.9786      -166.7 46396.07       1363.103 46539.88       1935.739 575.7666 8.473665 576.1158 12.02614 -0.3491821     14.71160 0.78 
1 1 1 4   5  9  o 228.1130 3.604339  7271.423       229.7135 167.2160      148.5  7271.423       229.7135 0.000000       0.000000 228.1130 3.604339 ?        ?        ?              ?        0.37 
1 1 1 4   5  10 o 619.8504 7.438373  53750.96       1288.177 47.58575      -47.9  52593.69       2178.280 54373.34       1597.447 612.2831 12.73358 623.1927 9.174729 -10.90961      15.69458 0.31 
1 1 1 4   5  11 o 156.7008 1.931689  3430.608       84.57060 51.78054      -115.3 3461.821       120.1440 3399.953       119.0651 157.4035 2.731977 155.9906 2.731965 1.412888       3.863591 0.09 
1 1 1 4   5  12 o 25.53958 2.276455  91.85899       16.07357 56.32919      -145.7 93.40636       22.39351 90.21454       23.08521 25.65611 3.192968 25.18465 3.364984 0.4714603      4.638767 0.02 
1 1 1 4   5  13 o 124.5152 1.985187  2166.235       69.06131 51.40043      133.2  2157.984       118.9091 2170.436       84.83641 124.2079 3.429816 124.6301 2.436400 -0.4221573     4.207098 0.09 
1 1 1 4   5  14 o 172.9700 2.089060  4180.722       100.9561 112.0156      -54.5  4199.881       142.9847 4161.675       142.5632 173.3403 2.952427 172.5499 2.957209 0.7903900      4.178746 0.30 
1 1 1 4   5  15 o 221.0385 2.897412  6830.808       178.9324 15.31190      -128.2 6841.340       219.7021 6810.062       308.3666 221.1631 3.555581 220.5238 5.004964 0.6392975      6.139367 0.06 
1 1 1 4   5  16 o 149.9174 1.908310  3141.262       79.93037 98.31841      28.2   3086.862       111.1410 3199.543       115.0368 148.5773 2.677387 151.2622 2.722047 -2.684952      3.818107 0.31 
1 1 1 4   5  17 o 104.8459 1.608330  1536.313       47.11267 54.50154      164.2  1494.389       65.24972 1581.976       68.09615 103.3828 2.259017 106.3680 2.291399 -2.985176      3.217712 0.13 
1 1 1 4   5  18 o 35.15177 1.870353  173.2199       18.30271 103.3980      96.9   165.1913       25.11479 182.3133       26.72839 34.26280 2.644030 36.00172 2.676435 -1.738922      3.762206 0.08 
1 1 1 4   5  19 o 29.90679 2.585400  126.0602       21.39078 79.94202      -44.2  106.0903       24.62781 187.4008       43.16304 27.32941 3.291605 36.29568 4.342517 -8.966267      5.449048 0.06 
1 1 1 4   5  20 o 85.26740 1.863769  1016.537       44.40031 31.73101      160.5  991.7176       76.99181 1028.905       54.34794 84.07981 3.283809 85.73656 2.270851 -1.656754      3.992514 0.06 
1 1 1 4   5  21 o 170.5099 2.120982  4066.730       101.0409 80.19329      -86.2  4085.470       143.2018 4048.152       142.5871 170.7909 3.001048 170.0090 3.001909 0.7819672      4.244731 0.28 
1 1 1 4   5  22 o 50.00292 2.702052  351.1884       37.60828 67.46841      27.3   0.000000       0.000000 351.1884       37.60828 ?        ?        50.00292 2.702052 ?              ?        0.07 
1 1 1 4   5  23 o 50.03567 1.902799  350.7787       26.55164 45.77224      179.1  368.6502       37.63838 333.0746       37.46161 51.22772 2.638645 48.67233 2.766210 2.555393       3.822874 0.05 
1 1 1 4   5  24 o 43.85960 2.041480  269.9375       24.94753 52.61070      -170.4 257.7867       35.02067 282.4568       35.54750 42.75251 2.950006 44.77332 2.856604 -2.020809      4.106424 0.06 
1 1 1 4   5  25 o 89.26924 1.714084  1115.885       42.75086 21.83879      -2.2   1099.899       59.70491 1132.705       61.24208 88.49095 2.417171 89.79657 2.443336 -1.305618      3.436947 0.06 
1 1 1 4   5  26 o 82.12682 1.702241  945.2356       39.05863 17.58574      -89.2  979.5101       56.00673 912.7820       54.49863 83.43598 2.405080 80.53669 2.424800 2.899292       3.415269 0.05 
1 1 1 4   5  27 o 24.83502 3.353790  89.06996       22.67657 24.22606      -107.7 81.91750       25.00596 122.1839       53.80478 23.65921 3.920118 28.08909 6.905427 -4.429880      7.940545 0.02 
1 1 1 4   5  28 o 72.33068 1.688360  735.0202       34.11916 23.01419      34.5   774.3486       49.44225 699.2640       47.14335 73.99093 2.394867 70.30523 2.403594 3.685699       3.393030 0.06 
1 1 1 4   5  29 o 30.40064 2.645757  132.5409       22.24849 10.98469      -32.5  123.2342       51.99950 134.6264       24.61537 27.49579 6.805855 30.55597 2.918794 -3.060177      7.405337 0.01 
1 1 1 4   5  30 f 9.816786 3.641069  11.39193       13.28137 10.35240      172.2  -4.661626      19.61172 24.99150       18.05063 8.933363 3.959091 13.09579 4.283931 -4.162425      5.833221 0.00 
1 1 1 4   5  31 o 33.33190 1.890776  158.1814       17.53582 21.84111      -44.5  143.7836       24.51253 173.2735       25.09658 31.41060 2.823285 34.60039 2.615476 -3.189789      3.848592 0.03 
1 1 1 4   5  32 o 19.49485 2.889724  56.49915       15.26353 10.64349      151.6  53.05053       19.24164 62.35236       25.06782 18.47474 3.852733 19.67708 4.636406 -1.202335      6.028251 0.01 
1 1 1 4   5  33 f 18.25087 2.813521  49.76215       13.88601 4.819429      41.3   44.62877       19.19509 55.39800       20.11260 16.70621 4.134934 18.73609 3.965971 -2.029879      5.729451 0.00 
1 1 1 4   6  0  o 517.7511 5.400143  37501.39       781.1548 89.98399      151.0  38000.04       1120.452 37029.78       1089.632 520.7955 7.700431 514.1259 7.585770 6.669617       10.80928 0.79 
1 1 1 4   6  1  o 141.8342 2.007516  2810.841       79.55196 98.28461      56.5   2807.288       138.5481 2812.588       97.16542 141.7135 3.499279 141.8708 2.451364 -0.1573029     4.272487 0.46 
1 1 1 4   6  2  o 226.7337 2.510062  7184.071       159.0053 104.7704      -12.8  7256.527       227.0824 7114.375       222.7160 227.8321 3.567448 225.5911 3.533610 2.241028       5.021264 0.68 
1 1 1 4   6  3  o 222.4362 2.474935  6914.377       153.8084 60.83943      -62.8  7043.615       221.0038 6792.983       214.1920 224.4624 3.524076 220.4349 3.477859 4.027496       4.951223 0.49 
1 1 1 4   6  4  o 255.9835 3.223318  9159.286       230.5292 139.8680      117.3  9163.270       282.6837 9151.378       398.3197 256.0010 3.952286 255.7223 5.575095 0.2786865      6.833905 0.78 
1 1 1 4   6  5  o 151.2069 1.835062  3194.439       77.52346 65.90118      -155.1 3141.323       107.8336 3251.258       111.5293 149.9328 2.574225 152.5329 2.617064 -2.600159      3.670921 0.29 
1 1 1 4   6  6  o 347.6532 4.406072  16896.02       427.9655 56.12474      -9.7   21871.57       660.9022 13303.11       561.6158 395.4241 5.982233 308.3515 6.519023 87.07260       8.847868 0.36 
1 1 1 4   6  7  o 366.9618 4.495121  18822.36       460.8643 141.4051      89.0   18504.46       554.0350 19536.44       830.3460 363.8001 5.450842 373.6272 7.954443 -9.827148      9.642865 0.59 
1 1 1 4   6  8  o 251.5523 2.768342  8841.391       194.5624 99.12088      -100.1 8900.904       276.6663 8783.162       273.6638 252.3731 3.923759 250.6988 3.907099 1.674347       5.537265 0.27 
1 1 1 4   6  9  o 336.8032 3.596393  15851.69       338.4185 211.5368      24.1   15756.02       475.3605 15950.01       481.8985 335.7310 5.067817 337.7897 5.106205 -2.058777      7.194171 0.62 
1 1 1 4   6  10 o 426.5101 5.188271  25430.96       618.2481 181.2007      -176.3 25418.37       1070.786 25437.26       757.2141 426.0866 8.994854 426.4835 6.354855 -0.3969116     11.01325 0.64 
1 1 1 4   6  11 o 232.8610 3.007256  7577.012       195.6492 87.41050      119.4  7644.609       339.9439 7543.531       239.2449 233.8312 5.203482 232.3294 3.685765 1.501770       6.376605 0.23 
1 1 1 4   6  12 o 301.0526 3.769613  12667.84       317.0663 100.0938      149.9  12413.18       538.2505 12803.17       392.3682 297.8535 6.468015 302.6139 4.640814 -4.760406      7.960677 0.37 
1 1 1 4   6  14 o 118.9994 1.673497  1978.622       55.63916 115.2438      158.4  1970.105       77.93802 1987.474       79.45522 118.7308 2.349499 119.2522 2.384762 -0.5214767     3.347721 0.23 
1 1 1 4   6  15 o 40.00718 1.710673  224.0722       19.07709 34.28647      107.0  209.0200       26.09172 241.3615       27.96358 38.59264 2.432214 41.48264 2.423321 -2.889996      3.433388 0.03 
1 1 1 4   6  16 o 176.3909 2.437965  4350.346       120.1474 136.7128      62.1   4352.274       147.3579 4346.523       207.5170 176.3900 2.990120 176.1558 4.216440 0.2342224      5.169060 0.49 
1 1 1 4   6  17 o 203.9317 2.369325  5815.554       134.9958 103.6071      -115.1 5760.349       188.5368 5873.632       193.3812 202.8616 3.326484 204.8401 3.379002 -1.978500      4.741640 0.45 
1 1 1 4   6  18 o 70.37424 1.515650  692.1700       29.80050 27.39534      -82.5  722.7596       42.17188 661.6604       42.11673 71.86619 2.102591 68.75308 2.195375 3.113106       3.039828 0.05 
1 1 1 4   6  19 o 105.2014 1.645663  1547.013       48.36969 84.13622      170.7  1470.804       66.01395 1635.357       71.07638 102.5469 2.304105 108.1285 2.352741 -5.581596      3.293067 0.20 
1 1 1 4   6  20 o 31.55678 2.181400  139.9473       19.11427 22.74292      165.7  130.4799       26.70386 149.8943       27.37185 30.35522 3.196619 32.57695 3.042533 -2.221725      4.413092 0.02 
1 1 1 4   6  21 o 117.8165 1.777376  1940.934       58.50545 65.02864      31.0   1958.332       83.25158 1923.957       82.23616 118.2860 2.519116 117.2441 2.510505 1.041969       3.556484 0.17 
1 1 1 4   6  22 o 108.3199 1.748019  1640.927       52.90117 59.72566      -166.1 1582.926       73.18865 1704.381       76.55170 106.3289 2.463664 110.3308 2.483404 -4.001846      3.498133 0.14 
1 1 1 4   6  23 o 92.55348 1.697524  1198.211       43.89544 6.989714      -9.3   1174.333       61.38506 1223.198       62.79398 91.53552 2.402358 93.42111 2.407821 -1.885590      3.401312 0.02 
1 1 1 4   6  24 o 101.0773 1.732611  1429.805       48.92891 48.42792      -75.0  1382.794       67.71284 1481.173       70.78096 99.31316 2.440357 102.7816 2.464849 -3.468407      3.468548 0.12 
1 1 1 4   6  25 f 34.84184 2.164364  170.9242       20.96488 82.14221      -70.2  187.9138       29.74350 154.1493       29.55503 36.42236 2.948071 32.91040 3.256975 3.511951       4.393064 0.09 
1 1 1 4   6  26 o 27.91829 3.128934  111.4513       23.98655 60.48869      117.7  112.3488       26.63109 107.5936       55.21164 27.95550 3.485139 26.50429 7.248571 1.451216       8.042883 0.06 
1 1 1 4   6  27 o 23.83854 2.633568  81.17521       17.24814 41.49856      -19.0  84.88909       24.38182 77.45479       24.40330 24.12805 3.737652 22.97153 3.944349 1.156527       5.433961 0.04 
1 1 1 4   6  28 o 27.93049 2.419915  111.1209       18.69767 36.40879      -68.7  94.91309       28.54969 123.2938       24.74216 25.30353 4.184535 29.26687 3.071586 -3.963341      5.190855 0.04 
1 1 1 4   6  29 o 16.74130 3.423818  41.83710       15.47375 28.73233      105.9  42.75863       23.27347 41.10701       20.71556 16.70957 4.757296 16.40822 4.420273 0.3013554      6.493896 0.02 
1 1 1 4   6  30 o 27.46655 2.639609  108.9862       20.00695 7.866471      106.5  109.2169       44.91697 108.9291       22.34611 25.70329 6.303634 27.34007 2.973275 -1.636782      6.969660 0.01 
1 1 1 4   6  31 o 33.05037 1.878791  155.5992       17.27719 11.11113      104.6  152.7329       24.45828 158.4539       24.40907 32.40119 2.727094 33.03419 2.667367 -0.6329994     3.814694 0.02 
1 1 1 4   6  32 o 23.38932 2.220033  79.17006       14.33364 5.545971      144.1  93.26054       20.56914 65.86832       19.98514 25.06512 2.996510 20.74925 3.576531 4.315878       4.665903 0.01 
1 1 1 4   6  33 o 14.27613 4.344459  32.61486       18.87536 8.830714      -56.3  19.80380       30.37135 40.67704       24.09338 13.09908 5.316307 15.71227 4.930478 -2.613195      7.250706 0.01 
1 1 1 4   7  0  o 293.1370 3.635368  12013.38       297.7350 179.8323      26.2   11941.48       511.5562 12050.21       366.1386 292.0311 6.269796 293.5272 4.464639 -1.496094      7.696970 0.88 
1 1 1 4   7  1  o 320.6513 3.959179  14376.80       354.6900 117.2437      -63.2  15514.57       660.9445 13916.62       420.3432 332.7442 7.109576 315.4097 4.769998 17.33450       8.561481 0.82 
1 1 1 4   7  2  o 161.8490 1.913776  3660.139       86.53899 63.99041      90.3   3673.732       122.7591 3646.711       122.0136 162.1311 2.710045 161.5339 2.703546 0.5971832      3.827990 0.40 
1 1 1 4   7  3  o 409.7029 4.310312  23473.89       493.3881 15.81334      -4.6   23878.29       710.2467 23096.73       685.9021 412.9869 6.155483 406.1879 6.043999 6.799011       8.626697 0.23 
1 1 1 4   7  4  o 205.0390 2.317848  5874.493       132.7799 99.38538      -98.0  5753.765       183.6481 6006.729       192.2022 202.8953 3.239691 207.3048 3.318471 -4.409500      4.637655 0.54 
1 1 1 4   7  5  o 168.5149 1.986349  3967.579       93.52004 53.34852      -80.6  3840.788       128.2709 4111.455       136.6401 165.7882 2.769261 171.5289 2.851216 -5.740662      3.974699 0.21 
1 1 1 4   7  6  o 417.3440 6.207909  24360.77       723.8528 192.4293      -67.0  24360.77       723.8528 0.000000       0.000000 417.3440 6.207909 ?        ?        ?              ?        0.77 
1 1 1 4   7  7  o 242.7692 3.784213  8236.288       256.6728 74.32976      -171.0 8236.288       256.6728 0.000000       0.000000 242.7692 3.784213 ?        ?        ?              ?        0.21 
1 1 1 4   7  8  o 177.3381 2.083558  4393.723       103.2330 52.13358      -120.8 4378.203       145.0879 4409.638       146.9164 177.0151 2.933661 177.6491 2.960032 -0.6339874     4.167511 0.10 
1 1 1 4   7  9  o 226.2518 2.533701  7152.197       160.1615 159.7921      67.0   7193.058       227.2854 7111.895       225.7279 226.8776 3.585660 225.5940 3.581350 1.283524       5.067842 0.38 
1 1 1 4   7  10 o 381.7040 4.044123  20363.11       431.2827 136.0771      72.7   20049.15       599.6960 20699.44       620.6976 378.6619 5.668507 384.7469 5.774230 -6.084991      8.091582 0.52 
1 1 1 4   7  11 o 352.2472 4.342237  17344.32       427.3384 42.12674      -144.7 17004.15       725.6672 17524.92       528.7448 348.5563 7.451673 354.0173 5.345776 -5.460999      9.170864 0.19 
1 1 1 4   7  12 o 59.64504 2.814088  498.2459       46.76237 94.37547      -61.6  498.2459       46.76237 0.000000       0.000000 59.64504 2.814088 ?        ?        ?              ?        0.08 
1 1 1 4   7  13 f 124.0746 1.697738  2150.917       58.85241 115.4874      83.3   2133.141       82.03201 2169.770       84.48181 123.5504 2.376449 124.6057 2.426692 -1.055328      3.396519 0.22 
1 1 1 4   7  14 o 166.2161 2.029032  3860.848       94.22645 20.74324      -92.9  3818.767       131.3361 3905.484       135.2633 165.2793 2.844166 167.1431 2.896546 -1.863861      4.059466 0.06 
1 1 1 4   7  15 o 231.6770 2.611647  7504.339       169.0473 22.77889      14.0   7326.666       233.1561 7701.253       245.4557 228.8264 3.646950 234.5926 3.744967 -5.766174      5.227334 0.10 
1 1 1 4   7  16 o 89.77352 1.773501  1126.427       44.48264 105.6774      -106.4 1116.958       53.17352 1148.506       81.19031 89.38511 2.129214 90.53853 3.214769 -1.153419      3.855942 0.22 
1 1 1 4   7  17 f 104.0873 1.825420  1514.431       53.08495 43.68847      95.3   1494.444       64.88438 1554.894       92.32015 103.3815 2.246398 105.3573 3.139827 -1.975883      3.860676 0.11 
1 1 1 4   7  18 o 31.45159 1.988231  138.8546       17.38168 39.67116      -87.1  136.5992       24.02357 141.3324       25.18001 31.12003 2.792701 31.64952 2.879071 -0.5294895     4.011014 0.03 
1 1 1 4   7  19 o 131.0934 2.087754  2403.228       76.46650 18.74331      177.3  2331.768       128.2121 2442.678       95.26366 128.9529 3.562079 132.1288 2.580590 -3.175919      4.398619 0.06 
1 1 1 4   7  20 o 50.65043 1.939088  359.2755       27.38979 50.47202      5.9    374.4961       45.24145 350.4688       34.41313 51.61102 3.152535 49.98552 2.471829 1.625496       4.006047 0.06 
1 1 1 4   7  21 o 72.14679 1.627648  727.7524       32.80864 80.57048      -159.2 760.3707       46.02055 694.0404       46.78577 73.68424 2.238051 70.38172 2.382702 3.302521       3.268967 0.13 
1 1 1 4   7  23 f 49.53681 2.249056  344.3423       31.04593 64.49426      8.8    466.9265       60.34057 300.2083       36.20588 57.49364 3.777384 46.18344 2.819397 11.31020       4.713558 0.08 
1 1 1 4   7  24 o 50.46633 1.864635  357.0852       26.24575 82.39697      172.8  341.7191       36.65105 373.2585       37.60138 49.27097 2.672472 51.50799 2.621495 -2.237015      3.743573 0.11 
1 1 1 4   7  25 o 58.99981 2.154507  489.0457       35.45516 17.29935      -37.9  518.4708       41.17592 404.6697       69.72581 60.70454 2.432718 53.06090 4.753673 7.643639       5.339993 0.03 
1 1 1 4   7  26 f 28.40913 2.347496  114.2759       18.46645 26.75421      -1.6   125.0816       27.24067 105.0878       25.11915 29.53370 3.361063 27.03014 3.401317 2.503551       4.781810 0.03 
1 1 1 4   7  27 o 42.41183 1.877288  253.2256       22.18969 16.65310      -176.7 243.9977       31.18774 262.6858       31.57782 41.45769 2.707388 43.03912 2.638764 -1.581432      3.780612 0.03 
1 1 1 4   7  28 f 19.28732 3.136842  54.39319       16.32314 9.545996      -5.0   72.34019       25.56787 42.04554       21.20756 21.95259 4.322586 16.68235 4.462947 5.270233       6.213103 0.01 
1 1 1 4   7  29 o 15.65448 3.440602  36.75628       14.63688 8.831170      -107.2 49.30292       21.31597 25.56257       20.13393 17.94676 4.306275 13.41858 4.528495 4.528180       6.249102 0.01 
1 1 1 4   7  30 o 6.853847 3.049285  -3.715343      11.74729 3.651461      88.4   -25.03995      16.33767 19.11087       16.90310 6.290869 3.042998 11.81422 4.142908 -5.523352      5.140382 0.00 
1 1 1 4   7  31 o 16.65124 3.758268  42.82627       17.06800 9.165690      -30.6  28.47393       34.63269 47.43043       19.61554 14.80239 5.783881 17.41264 4.100288 -2.610250      7.089827 0.01 
1 1 1 4   7  32 o 13.88530 3.881973  30.22012       15.64283 4.586959      154.0  36.78537       18.39744 13.08731       29.71983 15.20589 4.194467 12.39663 5.167808 2.809259       6.655808 0.00 
1 1 1 4   7  33 o 20.86030 3.088361  65.70927       17.45638 21.13338      -170.9 24.31074       33.48991 81.15298       20.45490 13.84709 5.596090 23.13004 3.255197 -9.282950      6.473989 0.02 
1 1 1 4   8  0  o 384.5196 4.055823  20675.63       435.7208 109.7681      -79.8  21192.87       632.3696 20208.10       601.2148 389.0910 5.817133 379.9642 5.663386 9.126831       8.118681 0.85 
1 1 1 4   8  1  o 218.0990 2.428372  6647.247       147.9721 113.4088      176.1  6732.354       211.7646 6566.043       206.8503 219.4511 3.453860 216.7253 3.416139 2.725845       4.857896 0.68 
1 1 1 4   8  2  o 486.4769 5.868653  33123.15       797.6483 71.42588      -91.1  32236.07       1340.406 33609.51       992.5110 479.0485 10.01489 489.7899 7.252950 -10.74139      12.36541 0.76 
1 1 1 4   8  3  o 113.4990 1.514493  1799.757       48.02534 108.7473      -104.5 1802.354       67.84409 1797.149       67.99232 113.5746 2.138061 113.4104 2.145835 0.1642151      3.029177 0.35 
1 1 1 4   8  4  o 192.5401 2.201004  5179.735       118.4003 120.0422      -118.4 5005.041       162.2340 5378.819       173.1889 189.2480 3.068313 196.1851 3.159681 -6.937073      4.404331 0.49 
1 1 1 4   8  5  f 278.8345 3.489418  10865.40       271.8381 53.82776      59.5   10774.19       329.6589 11059.19       480.5253 277.6352 4.249907 281.1949 6.116430 -3.559662      7.447982 0.24 
1 1 1 4   8  6  o 262.1231 2.860547  9600.391       209.4909 136.6097      166.8  9570.049       294.9884 9631.265       297.5581 261.6794 4.034824 262.5144 4.057026 -0.8349304     5.721824 0.43 
1 1 1 4   8  7  o 423.9637 6.303491  25135.19       746.6561 26.83531      -13.0  25135.19       746.6561 0.000000       0.000000 423.9637 6.303491 ?        ?        ?              ?        0.13 
1 1 1 4   8  8  o 315.9135 4.787734  13950.23       422.5801 85.76744      -80.7  13950.23       422.5801 0.000000       0.000000 315.9135 4.787734 ?        ?        ?              ?        0.30 
1 1 1 4   8  9  o 356.6281 4.388301  17776.75       437.2430 43.97911      164.0  17508.31       745.7961 17917.33       539.7323 353.7339 7.546274 357.9848 5.396385 -4.250946      9.277243 0.18 
1 1 1 4   8  10 o 213.2063 2.422100  6351.309       144.2789 64.43398      64.6   6141.442       197.3238 6592.401       211.4948 209.6356 3.369021 217.1932 3.485321 -7.557541      4.847449 0.17 
1 1 1 4   8  11 o 340.4297 4.210786  16200.68       400.4991 74.89946      -48.0  16767.34       719.1067 15945.88       482.2078 346.0812 7.437115 337.6873 5.111033 8.393890       9.024043 0.33 
1 1 1 4   8  12 o 407.1099 4.308146  23175.00       490.0190 113.9307      34.3   22537.69       672.2061 23897.73       715.8326 401.2934 5.995557 413.1975 6.200733 -11.90408      8.625299 0.56 
1 1 1 4   8  13 o 198.1801 2.303169  5488.688       127.5254 40.55932      53.4   5376.566       176.6606 5610.686       184.2767 196.1092 3.224267 200.3302 3.292406 -4.220963      4.608236 0.14 
1 1 1 4   8  14 o 134.0932 2.042485  2512.924       76.52026 111.4637      0.0    2392.879       125.6961 2583.609       96.45266 130.7547 3.443751 135.9503 2.539354 -5.195557      4.278755 0.27 
1 1 1 4   8  15 o 154.2621 2.244302  3326.676       96.72777 80.57592      -125.5 3219.008       114.3253 3597.913       181.4562 151.7210 2.697030 160.2465 4.056221 -8.525528      4.871027 0.28 
1 1 1 4   8  16 o 237.9170 2.674583  7917.488       177.7839 39.28023      -1.2   7844.380       248.5693 7994.055       254.3803 236.6685 3.759207 238.9073 3.811037 -2.238846      5.353096 0.23 
1 1 1 4   8  17 o 25.12588 2.335282  89.04642       16.20584 45.96048      132.9  83.25588       22.04184 95.85947       23.90889 24.15632 3.356477 25.94913 3.377909 -1.792812      4.761954 0.03 
1 1 1 4   8  18 o 66.08795 1.701145  610.9333       31.38436 31.13808      123.6  615.7836       38.94125 601.9437       53.01452 66.32706 2.104060 65.51710 2.903417 0.8099670      3.585652 0.05 
1 1 1 4   8  19 o 104.6924 1.899168  1532.518       55.55068 100.3618      -7.4   1421.596       90.87704 1598.691       70.19117 100.6941 3.234471 106.9030 2.350076 -6.208893      3.998082 0.24 
1 1 1 4   8  20 o 48.39433 1.705644  327.8477       23.02577 94.09799      62.7   326.8149       31.65265 329.0085       33.55747 48.27256 2.354022 48.42345 2.488754 -0.1508942     3.425685 0.10 
1 1 1 4   8  21 o 184.8635 2.244048  4782.283       115.9029 73.77036      -116.8 4721.990       161.4322 4846.428       166.5084 183.5408 3.148087 185.9319 3.205320 -2.391098      4.492720 0.29 
1 1 1 4   8  22 o 132.3401 1.860767  2450.057       68.80095 19.59377      -19.5  2401.683       95.21996 2502.900       99.52096 130.9389 2.602845 133.6608 2.665016 -2.721802      3.725200 0.06 
1 1 1 4   8  23 o 88.84891 1.673467  1104.395       41.54129 76.25661      98.2   1106.625       58.31025 1102.096       59.19628 88.84415 2.351187 88.65643 2.392051 0.1877213      3.354100 0.17 
1 1 1 4   8  24 o 37.74379 3.655478  202.7722       38.06588 64.83060      -165.3 174.8158       51.77613 235.6595       56.15691 34.58549 5.545623 40.39234 5.088851 -5.806850      7.526642 0.07 
1 1 1 4   8  25 o 90.93456 1.682165  1158.494       42.73743 13.72464      9.2    1132.651       59.76152 1185.545       61.14182 89.75269 2.385330 91.82590 2.385230 -2.073204      3.373295 0.04 
1 1 1 4   8  26 o 87.05788 1.676501  1062.743       40.77771 20.26327      4.2    1128.346       59.29031 1003.857       56.17267 89.50580 2.373040 84.41719 2.384067 5.088608       3.363792 0.06 
1 1 1 4   8  27 o 50.54161 2.580022  362.0312       36.31149 36.10222      -126.6 354.6350       43.33609 379.4614       66.52677 49.85435 3.127006 50.90858 4.731449 -1.054230      5.671400 0.07 
1 1 1 4   8  28 o 6.275073 2.942662  -12.90590      13.01752 22.04486      146.5  -21.34949      19.07775 -5.549678      17.80700 7.370456 3.488636 8.453697 3.758064 -1.083241      5.127731 0.00 
1 1 1 4   8  29 o 12.83915 3.787062  24.57570       14.51207 30.88748      10.8   -0.1652863     22.50643 42.18220       18.98605 10.08935 4.360593 16.61422 4.112470 -6.524869      5.993929 0.02 
1 1 1 4   8  30 f 62.55062 2.312672  559.4030       40.34671 13.04736      174.7  559.4030       40.34671 0.000000       0.000000 62.55062 2.312672 ?        ?        ?              ?        0.04 
1 1 1 4   8  31 o 23.73070 2.753904  82.65599       17.92006 16.95987      -48.4  94.98072       21.21129 51.92529       33.49382 25.32169 3.060221 17.71241 5.837726 7.609278       6.591206 0.02 
1 1 1 4   8  32 o 20.24644 5.686480  70.85061       33.48418 9.710594      107.8  70.85061       33.48418 0.000000       0.000000 20.24644 5.686480 ?        ?        ?              ?        0.01 
1 1 1 4   8  33 o 18.80201 3.392720  54.47069       17.16666 11.58089      -108.6 29.88712       31.99025 64.41280       20.34391 14.33266 5.570651 20.30349 3.723528 -5.970824      6.700509 0.01 
1 1 1 4   9  0  o 66.97031 1.690563  627.0300       31.60655 90.81309      -95.1  555.9195       41.01168 731.0408       49.59977 63.03116 2.332874 72.28682 2.459476 -9.255661      3.389886 0.20 
1 1 1 4   9  1  o 283.7387 3.064270  11251.80       242.9162 29.09682      169.0  11269.72       344.0318 11233.98       343.0410 283.8977 4.337364 283.4476 4.331740 0.4501648      6.129983 0.25 
1 1 1 4   9  2  o 497.9632 5.208197  34681.32       724.5952 123.3461      40.4   34585.51       1021.272 34778.44       1028.228 496.9790 7.355168 498.3585 7.384764 -1.379486      10.42273 0.83 
1 1 1 4   9  3  o 383.2924 5.731561  20548.66       613.7817 63.99337      -159.7 21751.71       917.6241 19574.63       825.6756 394.0791 8.334328 373.8875 7.904194 20.19156       11.48640 0.44 
1 1 1 4   9  4  o 461.3795 4.834572  29759.44       623.1996 81.74213      -155.3 29745.39       880.1735 29773.57       882.5058 461.0975 6.832265 461.3143 6.847149 -0.2168274     9.672812 0.52 
1 1 1 4   9  5  o 368.0744 3.896269  18933.76       400.6779 229.2841      103.7  18747.27       560.5763 19128.56       572.9133 366.1809 5.479339 369.8823 5.543889 -3.701385      7.794733 0.74 
1 1 1 4   9  6  o 700.2028 7.254618  68585.23       1419.219 246.2237      -5.3   67923.84       1986.087 69275.34       2028.749 696.3460 10.20851 703.2173 10.32590 -6.871277      14.52026 0.86 
1 1 1 4   9  7  o 128.7601 3.431082  2318.400       123.3208 101.2743      128.3  0.000000       0.000000 2318.400       123.3208 ?        ?        128.7601 3.431082 ?              ?        0.15 
1 1 1 4   9  8  o 133.0765 2.427344  2474.325       90.24924 111.4859      23.0   2396.698       126.3417 2555.205       128.9621 130.9154 3.457206 135.1796 3.417341 -4.264236      4.861120 0.17 
1 1 1 4   9  9  o 58.58918 1.366944  479.5580       22.37582 128.2949      -16.8  481.6985       30.13257 476.9268       33.40879 58.68956 1.839930 58.39008 2.051095 0.2994881      2.755419 0.09 
1 1 1 4   9  10 o 441.2974 4.640002  27225.93       572.0847 28.35479      166.5  27052.77       803.0514 27404.36       815.1850 439.7229 6.536623 442.5652 6.592773 -2.842224      9.283970 0.17 
1 1 1 4   9  11 o 279.2395 3.048446  10897.28       237.8297 109.5364      -51.7  10682.68       328.9263 11132.38       344.2831 276.4208 4.259092 282.1729 4.367064 -5.752106      6.100091 0.40 
1 1 1 4   9  12 o 79.01223 2.122643  872.9810       46.81537 41.03489      -177.6 0.000000       0.000000 872.9810       46.81537 ?        ?        79.01223 2.122643 ?              ?        0.05 
1 1 1 4   9  13 f 87.08551 1.483878  1059.634       36.10396 60.28183      -16.5  1017.054       48.82006 1111.029       53.63657 85.31050 2.048259 89.16306 2.153105 -3.852554      2.971738 0.10 
1 1 1 4   9  14 o 78.48010 1.687907  860.6956       37.00997 17.96299      160.8  817.2889       42.97887 985.2245       72.79671 76.44347 2.014106 83.87363 3.111926 -7.430153      3.706846 0.03 
1 1 1 4   9  15 o 183.5207 2.513984  4709.747       128.9016 95.05717      154.8  4590.967       216.0222 4775.424       160.6330 181.0163 4.271397 184.7453 3.112078 -3.729050      5.284871 0.40 
1 1 1 4   9  16 o 186.5797 2.213060  4867.586       115.3635 53.91558      109.8  4740.196       158.8096 5009.915       167.8638 184.0410 3.088528 189.1947 3.175683 -5.153778      4.429894 0.24 
1 1 1 4   9  18 o 140.0302 2.641241  2743.767       103.3334 51.19633      -129.4 0.000000       0.000000 2743.767       103.3334 ?        ?        140.0302 2.641241 ?              ?        0.18 
1 1 1 4   9  19 o 102.2848 1.838475  1462.841       52.53876 45.27768      179.3  1471.304       65.07342 1446.995       89.04328 102.5559 2.271079 101.5930 3.140861 0.9629059      3.875927 0.11 
1 1 1 4   9  20 o 150.0549 2.219471  3150.234       93.04877 36.47998      -59.9  3173.037       115.0507 3107.115       158.2100 150.5376 2.735479 148.7562 3.809830 1.781418       4.690166 0.13 
1 1 1 4   9  21 o 35.42143 2.089717  176.1647       20.58877 55.86885      97.8   188.9296       28.54850 162.3300       29.72070 36.61484 2.812242 33.87808 3.177069 2.736759       4.242932 0.05 
1 1 1 4   9  22 o 67.31901 1.659053  633.8514       31.20389 10.37569      -54.4  673.0316       44.07398 594.4752       44.18415 69.29359 2.279659 65.10361 2.433412 4.189980       3.334417 0.02 
1 1 1 4   9  23 o 90.67037 2.002831  1151.133       50.73650 46.03553      148.5  1147.756       59.47915 1160.155       97.21700 90.46658 2.355241 90.66187 3.846758 -0.1952820     4.510510 0.11 
1 1 1 4   9  24 o 56.22518 1.725716  443.1084       27.07675 48.13826      88.1   435.2444       37.99262 451.2255       38.59921 55.62796 2.450543 56.64281 2.444818 -1.014854      3.461546 0.08 
1 1 1 4   9  25 o 68.95361 1.974506  667.6384       37.99958 31.46901      -31.2  744.2179       72.44487 638.5716       44.63234 72.38154 3.593595 67.35655 2.375414 5.024986       4.307728 0.08 
1 1 1 4   9  26 o 29.04148 2.392324  119.5914       19.23910 37.46682      -144.0 116.2637       31.38447 121.5947       24.35105 28.23260 4.098464 29.15612 3.033661 -0.9235153     5.099070 0.04 
1 1 1 4   9  27 o 55.03635 1.703356  425.9827       26.16031 21.12907      123.8  440.6843       37.36595 411.8489       36.63733 55.79599 2.402598 53.92569 2.438047 1.870293       3.422945 0.05 
1 1 1 4   9  28 o 29.99462 2.095513  127.7729       17.45035 51.32320      -24.7  163.7859       25.61600 96.58847       23.83696 33.79571 2.736315 25.69253 3.404433 8.103182       4.367789 0.07 
1 1 1 4   9  29 o 40.45776 2.626427  235.0466       29.52735 42.20681      170.7  0.000000       0.000000 235.0466       29.52735 ?        ?        40.45776 2.626427 ?              ?        0.08 
1 1 1 4   9  30 o 37.99179 2.238842  206.7812       23.65891 14.62348      13.3   243.0678       28.20413 120.6179       43.46108 41.09311 2.467965 26.96939 5.929705 14.12371       6.422792 0.03 
1 1 1 4   9  31 o 38.42377 2.442248  213.5938       26.08237 9.009048      154.1  213.5938       26.08237 0.000000       0.000000 38.42377 2.442248 ?        ?        ?              ?        0.02 
1 1 1 4   9  32 o 21.04657 2.980506  66.34393       17.03622 21.79923      64.0   12.46856       31.18512 89.26185       20.33948 12.44657 5.247827 24.42825 3.046148 -11.98168      6.067842 0.02 
1 1 1 4   9  33 o 18.42950 4.086656  54.54563       20.49036 10.62405      -16.7  -2.948608      30.86008 99.87836       27.40254 10.90596 4.890739 25.14305 4.037514 -14.23708      6.341990 0.01 
1 1 1 4   10 0  o 59.90351 1.178874  501.3142       19.73015 114.3529      164.8  474.2590       27.26938 531.0371       28.58218 58.23878 1.677664 61.62967 1.661465 -3.390881      2.361149 0.15 
1 1 1 4   10 1  o 370.5079 4.526459  19191.67       468.5618 95.92802      -61.5  19280.26       576.3060 19018.90       804.8084 371.2892 5.555588 368.5533 7.815942 2.735840       9.589239 0.57 
1 1 1 4   10 2  o 123.1889 1.858923  2120.192       63.97992 223.0926      2.8    2181.669       79.03293 2003.296       108.9815 124.9586 2.263765 119.6857 3.262156 5.272888       3.970679 0.43 
1 1 1 4   10 3  o 314.4720 3.369431  13819.62       296.0392 15.00245      -17.1  13850.99       419.3906 13788.46       417.9385 314.7737 4.768804 314.0627 4.763050 0.7109680      6.740039 0.07 
1 1 1 4   10 4  o 358.8516 3.805046  17996.46       381.4921 177.8104      -139.3 18001.37       539.6094 17991.55       539.4134 358.8276 5.382484 358.7298 5.381998 0.9786987E-01  7.611638 0.63 
1 1 1 4   10 5  o 100.2794 2.767793  1406.127       77.47127 136.4791      59.2   1406.127       77.47127 0.000000       0.000000 100.2794 2.767793 ?        ?        ?              ?        0.16 
1 1 1 4   10 6  o 400.1373 4.221254  22377.47       471.9124 40.04843      153.7  22530.93       671.8414 22228.01       663.0157 401.4076 5.990601 398.7026 5.952014 2.705017       8.444748 0.19 
1 1 1 4   10 7  o 449.1350 6.678552  28216.11       838.0503 83.29239      -84.0  28225.66       1185.270 28206.56       1185.094 448.9199 9.450129 448.7678 9.451924 0.1520996      13.36577 0.41 
1 1 1 4   10 8  o 238.1942 2.643428  7927.544       175.9177 52.71998      -3.1   7881.392       246.7857 7975.224       250.8341 237.4743 3.719568 238.8827 3.758296 -1.408356      5.287720 0.16 
1 1 1 4   10 9  o 295.1340 3.195733  12172.42       263.5121 103.0348      -83.1  11855.74       362.0200 12529.28       384.3022 291.2201 4.449389 299.3711 4.594647 -8.151001      6.395924 0.39 
1 1 1 4   10 10 o 294.6198 3.677147  12132.61       302.6801 195.0267      54.4   12072.36       368.9778 12256.58       529.2496 293.8456 4.494384 295.9487 6.400784 -2.103088      7.821095 0.62 
1 1 1 4   10 11 o 226.9804 3.594586  7202.333       227.9544 133.4581      158.3  7202.333       227.9544 0.000000       0.000000 226.9804 3.594586 ?        ?        ?              ?        0.43 
1 1 1 4   10 12 o 202.7452 2.713822  5745.518       153.7244 40.80270      -4.5   5515.271       256.4885 5874.589       192.0373 198.5339 4.624049 204.9792 3.353242 -6.445297      5.711923 0.15 
1 1 1 4   10 13 o 166.9969 2.346863  3898.080       109.4981 86.34802      -78.5  3784.355       129.4431 4184.196       205.3164 164.5217 2.816079 172.9022 4.250228 -8.380493      5.098504 0.27 
1 1 1 4   10 14 o 36.91287 1.668031  190.8077       17.15810 79.62396      91.3   197.2021       22.75565 182.3819       26.12152 37.49590 2.181597 36.02050 2.613374 1.475391       3.404275 0.07 
1 1 1 4   10 15 o 70.33649 1.450612  691.3680       28.50643 37.47422      -87.8  672.4403       38.70818 713.7988       42.13823 69.32620 2.000548 71.42176 2.114040 -2.095558      2.910560 0.07 
1 1 1 4   10 16 o 89.94065 1.751361  1130.739       44.00910 50.40413      -150.7 1047.290       70.69608 1183.537       56.23369 86.46059 2.930856 92.00053 2.187738 -5.539948      3.657338 0.12 
1 1 1 4   10 17 o 119.7877 1.976126  2006.282       66.13598 44.68177      65.2   1851.283       108.0576 2099.123       83.62922 114.9210 3.369101 122.4991 2.443511 -7.578094      4.161921 0.14 
1 1 1 4   10 18 o 53.30132 2.293022  398.1376       34.06747 59.53127      -120.6 0.000000       0.000000 398.1376       34.06747 ?        ?        53.30132 2.293022 ?              ?        0.08 
1 1 1 4   10 19 o 30.59460 2.072448  131.5186       17.61037 8.861628      -23.4  118.7787       23.69085 147.2513       26.32685 28.97216 2.968710 32.29281 2.950544 -3.320652      4.185565 0.01 
1 1 1 4   10 20 o 93.07809 1.613670  1211.309       41.96362 59.29859      -12.8  1187.871       57.66268 1237.697       61.18485 92.13595 2.240035 94.04208 2.328685 -1.906136      3.231181 0.13 
1 1 1 4   10 21 o 82.36084 1.808819  948.8439       41.62236 32.77257      -158.6 966.5718       52.17373 917.8115       69.02906 83.06647 2.250171 80.84634 3.061584 2.220123       3.799548 0.06 
1 1 1 4   10 22 o 62.08901 2.026711  540.1991       35.11034 56.55525      143.3  534.1469       40.27623 559.3570       71.65792 61.70798 2.340370 62.88616 4.100849 -1.178177      4.721683 0.09 
1 1 1 4   10 23 o 90.71868 1.668648  1151.784       42.29338 97.51072      1.7    1156.212       59.18322 1147.163       60.46099 90.78348 2.335294 90.41729 2.395497 0.3661880      3.345446 0.23 
1 1 1 4   10 24 o 100.2779 1.706207  1408.548       47.80217 80.35011      -173.1 1401.789       66.60359 1415.729       68.64770 99.90743 2.386102 100.3891 2.447533 -0.4816666     3.418172 0.26 
1 1 1 4   10 25 o 40.68294 2.103535  233.0819       23.82844 14.40100      -170.5 245.7810       38.42273 225.1454       30.37516 41.53207 3.339390 39.86946 2.743616 1.662609       4.321916 0.02 
1 1 1 4   10 26 o 18.06138 3.982187  48.47350       19.55329 39.73476      11.4   27.30900       45.46038 53.27774       21.65914 16.73378 6.600088 18.90732 4.208471 -2.173536      7.827669 0.03 
1 1 1 4   10 27 o 32.52944 2.028304  149.7145       18.34231 23.04374      160.0  129.3444       26.28472 169.0499       25.60839 29.93866 3.191540 34.41682 2.684399 -4.478157      4.170362 0.03 
1 1 1 4   10 28 o 10.24318 3.989649  10.27160       16.43609 14.45026      154.1  3.063519       17.85791 50.20654       42.03367 9.472561 3.981222 18.40756 6.526316 -8.935003      7.644798 0.01 
1 1 1 4   10 29 o 47.47590 2.070571  320.5194       27.39861 1.380551      30.6   381.3056       32.51391 171.6265       50.88661 51.70614 2.256123 32.74042 5.773938 18.96572       6.199068 0.00 
1 1 1 4   10 30 o 43.49271 1.905492  269.3387       23.09826 10.04637      55.2   242.7594       29.08608 314.7219       38.00667 40.97865 2.553169 46.42668 2.945276 -5.448032      3.897861 0.02 
1 1 1 4   10 31 o 11.07828 3.957654  16.96710       15.48492 26.85628      -76.1  -34.26038      30.86734 34.19473       17.90031 8.992503 4.306681 14.69366 4.168422 -5.701156      5.993600 0.01 
1 1 1 4   10 32 o 17.45919 3.472906  47.22745       16.34422 20.94380      98.4   14.75450       30.66086 60.11777       19.31770 12.55797 5.243083 19.66107 3.651095 -7.103104      6.389085 0.02 
1 1 1 4   11 0  f 564.4832 5.251385  44551.95       828.2009 194.6773      168.5  44790.22       1316.636 44395.95       1065.371 565.6117 8.331757 563.3294 6.769048 2.282288       10.73490 0.84 
1 1 1 4   11 1  o 167.9745 2.287067  3942.181       107.3329 126.3036      -87.6  3860.847       128.6113 4128.814       194.8223 166.2265 2.769287 171.8753 4.057086 -5.648819      4.912118 0.30 
1 1 1 4   11 2  o 71.70257 1.463958  718.2528       29.32744 167.6022      -97.7  696.3616       34.64276 773.6276       55.09763 70.60046 1.756282 74.36255 2.656232 -3.762093      3.184351 0.16 
1 1 1 4   11 4  o 741.1985 7.670599  76870.38       1588.454 263.6060      15.5   77767.63       2274.551 76016.17       2219.294 744.8859 10.92937 736.4819 10.78554 8.403992       15.35510 0.89 
1 1 1 4   11 5  o 260.2046 2.840301  9460.427       206.4858 91.21899      45.5   9605.036       296.2062 9323.723       287.9968 262.1548 4.044134 258.2888 3.990903 3.865967       5.681754 0.28 
1 1 1 4   11 6  o 506.5462 7.486868  35904.60       1059.571 227.9411      -132.1 0.000000       0.000000 35904.60       1059.571 ?        ?        506.5462 7.486868 ?              ?        0.80 
1 1 1 4   11 7  o 208.9643 2.745020  6101.413       160.2612 107.9191      -74.9  5879.370       188.5985 6678.291       303.9921 205.1159 3.291001 218.5592 4.978315 -13.44331      5.967773 0.28 
1 1 1 4   11 8  o 273.9825 4.221533  10493.08       323.1497 37.03152      157.7  10493.08       323.1497 0.000000       0.000000 273.9825 4.221533 ?        ?        ?              ?        0.14 
1 1 1 4   11 9  o 197.1911 3.235970  5434.322       178.2800 40.48229      145.8  0.000000       0.000000 5434.322       178.2800 ?        ?        197.1911 3.235970 ?              ?        0.12 
1 1 1 4   11 10 o 129.9086 1.719755  2357.899       62.41880 106.8592      -9.5   2341.860       86.57182 2375.264       90.07966 129.4565 2.393546 130.3752 2.472981 -0.9186859     3.441613 0.21 
1 1 1 4   11 11 o 215.6533 2.812388  6500.398       169.4503 78.38046      -142.5 6430.850       205.5895 6647.735       299.2368 214.4668 3.431073 217.9565 4.913991 -3.489700      5.993294 0.29 
1 1 1 4   11 12 o 169.2220 2.410129  4002.550       113.9483 128.3372      22.2   4784.563       157.4054 3141.490       165.1693 184.9854 3.045590 149.7967 3.949986 35.18872       4.987786 0.40 
1 1 1 4   11 13 o 124.0426 2.344495  2150.971       81.25143 65.17159      -179.9 2150.971       81.25143 0.000000       0.000000 124.0426 2.344495 ?        ?        ?              ?        0.17 
1 1 1 4   11 14 o 30.14839 1.847533  127.5227       15.48733 84.77209      -119.5 122.6632       20.03140 134.7443       24.41947 29.51593 2.451191 30.90420 2.860647 -1.388266      3.767179 0.07 
1 1 1 4   11 15 o 93.78103 1.519685  1229.162       39.81800 68.71655      41.7   1191.829       54.05727 1273.443       58.87271 92.32686 2.095633 95.43114 2.208071 -3.104279      3.044217 0.17 
1 1 1 4   11 16 o 237.8595 3.102414  7920.333       206.1726 20.82570      -153.7 7570.130       341.8908 8120.463       258.4544 232.0773 5.272831 240.7095 3.843085 -8.632172      6.524726 0.13 
1 1 1 4   11 17 o 177.9236 2.472256  4428.925       122.8960 83.84590      -47.8  4468.745       211.3119 4408.572       151.0735 178.4630 4.238039 177.4454 3.047283 1.017624       5.219858 0.37 
1 1 1 4   11 18 o 71.89876 1.512048  722.5935       30.37370 56.42464      115.5  696.0020       40.95913 755.0829       45.27407 70.51318 2.081350 73.43835 2.209072 -2.925163      3.035130 0.10 
1 1 1 4   11 19 o 40.49367 1.958399  229.8708       22.09071 55.92652      35.5   215.1389       27.02562 259.5309       38.34710 39.12764 2.485027 42.91379 3.221865 -3.786152      4.068878 0.05 
1 1 1 4   11 20 o 92.88085 1.618919  1206.294       42.01091 37.61914      -43.7  1180.432       57.55829 1235.780       61.45805 91.83897 2.243211 93.95959 2.341137 -2.120621      3.242363 0.08 
1 1 1 4   11 21 f 99.88891 1.954362  1396.156       54.54224 23.78446      97.4   1367.161       63.90633 1473.922       104.6597 98.81334 2.314821 102.3559 3.665706 -3.542519      4.335412 0.06 
1 1 1 4   11 22 o 43.35827 2.092195  263.8623       25.26977 36.76439      56.3   289.5010       32.42462 224.2011       40.32823 45.36877 2.568530 39.74806 3.672996 5.620712       4.481991 0.04 
1 1 1 4   11 23 o 68.72250 1.639747  661.0961       31.48376 40.94244      17.7   660.7360       43.54762 661.4905       45.57076 68.60191 2.275195 68.62492 2.380409 -0.2301025E-01 3.292850 0.08 
1 1 1 4   11 24 o 114.6845 2.030090  1845.340       65.04754 19.49830      -11.4  1758.279       105.7897 1898.265       82.48232 111.4612 3.401083 116.1749 2.541193 -4.713699      4.245590 0.08 
1 1 1 4   11 25 o 67.72037 1.627359  642.9688       30.79026 58.69267      -178.5 623.0948       42.48669 664.9520       44.68440 66.50953 2.289847 68.69935 2.331429 -2.189819      3.267868 0.15 
1 1 1 4   11 26 o 15.06660 3.554672  33.69419       14.71976 35.72438      23.2   52.54704       22.02173 18.46833       19.79036 18.72995 4.299386 12.29561 4.463588 6.434338       6.197446 0.02 
1 1 1 4   11 27 o 18.46206 3.636424  50.72369       18.08944 19.42471      155.0  54.15966       40.29053 49.85621       20.24459 19.02271 6.406037 18.18792 4.084170 0.8347836      7.597220 0.02 
1 1 1 4   11 28 o 56.74206 2.037439  456.4475       32.24743 40.70338      -136.0 474.5487       37.64784 406.5794       62.48817 57.72413 2.339227 52.22953 4.320865 5.494598       4.913436 0.11 
1 1 1 4   11 29 o 50.41339 2.327911  363.7192       32.70010 41.46443      54.4   363.7192       32.70010 0.000000       0.000000 50.41339 2.327911 ?        ?        ?              ?        0.10 
1 1 1 4   11 30 o 33.19612 2.709062  160.7089       24.90735 25.15221      -109.7 160.7089       24.90735 0.000000       0.000000 33.19612 2.709062 ?        ?        ?              ?        0.04 
1 1 1 4   11 32 o 19.07815 3.879701  57.66649       19.97463 7.131913      -27.3  35.36802       31.26401 73.04679       25.96508 14.93087 5.576953 21.10975 4.537565 -6.178881      7.189708 0.01 
1 1 1 4   12 0  o 139.0662 1.714366  2701.852       66.60947 148.5501      -176.6 2638.575       93.22042 2767.860       95.21116 137.4222 2.427970 140.7487 2.421211 -3.326523      3.428892 0.26 
1 1 1 4   12 1  o 543.9330 5.668254  41369.07       861.4014 259.4495      107.5  43581.00       1286.724 39572.67       1159.583 557.9946 8.253622 531.7706 7.804889 26.22400       11.35951 0.85 
1 1 1 4   12 2  o 473.6517 4.962104  31362.31       656.6527 254.1213      -46.5  32193.34       955.1011 30617.38       904.2762 479.7047 7.126308 467.8356 6.918262 11.86908       9.932100 0.81 
1 1 1 4   12 3  o 202.9685 2.659318  5756.093       150.8029 75.28188      167.3  5717.689       182.7634 5838.014       266.9323 202.2802 3.233888 204.3634 4.675059 -2.083252      5.684559 0.19 
1 1 1 4   12 4  o 323.8294 4.911394  14659.86       444.3568 181.6864      56.7   14695.30       629.3737 14624.64       627.4617 324.1022 6.950496 323.3224 6.946094 0.7798462      9.826373 0.60 
1 1 1 4   12 5  o 304.9184 3.276946  12992.58       279.1667 27.20095      -150.9 13143.49       399.0358 12847.92       390.6989 306.6309 4.657845 303.1656 4.612661 3.465332       6.555316 0.11 
1 1 1 4   12 6  o 338.0848 3.606729  15974.31       340.6826 149.0509      166.1  15650.01       471.3328 16329.10       492.9926 334.5656 5.042380 341.7401 5.163374 -7.174561      7.217066 0.56 
1 1 1 4   12 7  o 338.3044 5.105086  16003.54       482.5269 124.4044      -81.8  16013.00       679.1943 15993.91       685.6436 338.2438 7.187094 338.0355 7.259809 0.2083130      10.21563 0.52 
1 1 1 4   12 8  o 414.7233 4.371381  24046.47       506.5099 37.73377      109.4  23652.87       703.1091 24471.11       730.2902 411.1543 6.120785 418.1912 6.250428 -7.036926      8.748249 0.23 
1 1 1 4   12 9  o 264.3553 2.896013  9766.714       213.8944 151.2921      89.6   9684.608       299.1572 9852.584       305.9415 263.1853 4.068431 265.4547 4.125125 -2.269379      5.793859 0.53 
1 1 1 4   12 10 o 213.9713 2.807694  6399.252       167.8480 166.9478      -62.7  6414.958       204.6835 6367.006       293.2812 214.2055 3.420121 213.3109 4.921078 0.8945313      5.992849 0.54 
1 1 1 4   12 11 o 166.3332 2.816152  3867.712       130.8718 49.38774      49.1   3867.712       130.8718 0.000000       0.000000 166.3332 2.816152 ?        ?        ?              ?        0.16 
1 1 1 4   12 12 o 343.6467 4.244069  16533.31       407.4792 33.12372      -99.0  16029.49       482.9813 17777.58       759.0122 338.2030 5.111426 355.4693 7.642507 -17.26633      9.194269 0.23 
1 1 1 4   12 13 o 97.52489 3.090866  1332.030       84.11197 76.89056      165.1  1332.030       84.11197 0.000000       0.000000 97.52489 3.090866 ?        ?        ?              ?        0.19 
1 1 1 4   12 14 o 89.63760 1.491857  1122.922       37.36183 62.31875      -159.5 1077.394       49.93978 1180.799       56.30653 87.78524 2.036171 91.89550 2.193076 -4.110260      2.992587 0.15 
1 1 1 4   12 15 o 89.91586 1.783972  1130.184       44.81622 17.82324      -22.8  1030.676       73.26028 1189.691       56.65343 85.75522 3.062634 92.23639 2.198432 -6.481171      3.769991 0.04 
1 1 1 4   12 16 f 90.47975 1.740601  1144.453       44.00088 98.22668      -14.7  1121.197       71.27924 1158.771       55.92913 89.45574 2.855623 91.02435 2.199225 -1.568611      3.604327 0.24 
1 1 1 4   12 17 o 104.6064 2.331004  1530.802       68.12587 56.02335      -117.1 0.000000       0.000000 1530.802       68.12587 ?        ?        104.6064 2.331004 ?              ?        0.15 
1 1 1 4   12 18 o 51.33856 1.582993  368.8108       22.67850 33.62632      54.5   360.9725       30.23437 378.8941       34.29197 50.75385 2.136948 51.98277 2.367356 -1.228920      3.189188 0.04 
1 1 1 4   12 19 o 60.76901 1.828299  516.9334       31.00601 49.06301      130.7  467.8814       48.78484 550.1758       40.16084 57.70285 3.036745 62.65807 2.298006 -4.955219      3.808235 0.07 
1 1 1 4   12 20 f 146.1479 2.238222  2989.933       91.39165 2.939574      -88.5  3018.529       110.3824 2927.601       162.9682 146.7777 2.691714 144.2239 4.048414 2.553802       4.861582 0.01 
1 1 1 4   12 21 f 206.5773 2.430335  5978.684       140.2683 46.67546      143.6  5757.890       190.4848 6240.235       207.3217 202.4575 3.367563 210.7123 3.521631 -8.254852      4.872614 0.24 
1 1 1 4   12 22 o 145.9870 1.949219  2984.411       79.50340 34.38427      47.9   2990.508       111.0396 2977.998       113.8839 145.9687 2.722749 145.6437 2.798723 0.3249817      3.904639 0.14 
1 1 1 4   12 23 o 89.44574 2.180113  1122.356       54.48156 43.61161      -33.3  1073.263       76.69080 1172.377       77.41137 87.21236 3.152605 91.18616 3.042802 -3.973801      4.381502 0.13 
1 1 1 4   12 24 o 59.80756 1.652502  501.6881       27.58624 70.94627      94.4   492.6794       38.10102 511.6139       39.99342 59.15481 2.309783 60.26811 2.379824 -1.113304      3.316423 0.16 
1 1 1 4   12 25 o 52.79926 1.697953  391.5689       25.01493 42.12932      -42.1  414.3062       35.59787 369.3885       35.15912 54.17710 2.357427 51.12431 2.468797 3.052799       3.413564 0.09 
1 1 1 4   12 26 o 76.35065 1.627886  818.8138       34.72542 28.42900      -134.0 877.0587       49.99584 764.5251       48.26804 78.78354 2.273747 73.52158 2.352846 5.261963       3.271974 0.10 
1 1 1 4   12 27 o 30.60271 2.593463  134.1764       21.96573 3.816667      147.7  137.3224       24.63898 121.9929       48.48789 30.87013 2.890368 27.54261 6.420167 3.327517       7.040793 0.01 
1 1 1 4   12 28 o 13.63327 4.219735  27.82070       17.71309 31.58619      33.1   -9.846517      36.99038 39.02774       20.17681 11.87836 5.338420 15.91162 4.393983 -4.033264      6.914175 0.02 
1 1 1 4   12 29 o 15.41060 3.202927  35.86513       13.33979 28.07217      -79.2  44.97010       19.02944 27.06765       18.70535 17.00400 4.061499 13.41569 4.359075 3.588314       5.957962 0.02 
1 1 1 4   12 30 o 27.64311 2.896497  112.7150       22.03847 16.31356      107.8  0.000000       0.000000 112.7150       22.03847 ?        ?        27.64311 2.896497 ?              ?        0.02 
1 1 1 4   12 31 o 10.48534 3.830080  14.77078       14.60336 10.58825      172.8  6.980026       28.88469 17.44592       16.92587 11.55566 4.966643 11.26502 4.122065 0.2906418      6.454375 0.01 
1 1 1 4   12 32 o 14.06979 4.429274  32.15144       19.42873 19.95246      -118.6 -19.49824      29.66950 70.92700       25.70724 9.484714 4.446121 20.71846 4.564497 -11.23374      6.372019 0.01 
1 1 1 4   13 0  o 466.0093 4.364647  30354.81       568.2698 178.5495      31.9   31731.79       941.5660 29565.85       712.7115 476.2322 7.076543 459.8296 5.547612 16.40265       8.991856 0.74 
1 1 1 4   13 1  o 145.7725 2.532670  2969.064       103.1490 32.51058      -126.0 0.000000       0.000000 2969.064       103.1490 ?        ?        145.7725 2.532670 ?              ?        0.06 
1 1 1 4   13 3  o 537.2584 6.472503  40377.75       971.5524 103.3457      -51.1  40944.40       1708.140 40106.77       1181.232 540.2550 11.31654 535.2733 7.898574 4.981689       13.80042 0.59 
1 1 1 4   13 5  o 132.1833 1.972818  2441.156       72.85755 75.09526      -166.9 2474.015       88.86566 2373.782       127.2484 133.0656 2.390328 130.2798 3.499110 2.785736       4.237622 0.14 
1 1 1 4   13 6  o 161.1831 2.254334  3630.008       101.5193 69.15423      46.6   3721.130       125.6262 3458.503       172.3480 163.1855 2.755420 157.2973 3.921698 5.888229       4.792917 0.17 
1 1 1 4   13 7  o 136.0767 2.025043  2587.192       76.98902 25.83694      166.3  2639.928       94.42979 2482.636       132.9614 137.4505 2.458961 133.2247 3.575384 4.225800       4.339339 0.06 
1 1 1 4   13 8  o 345.4773 3.684037  16685.64       355.5939 269.7102      -35.1  17130.26       515.7260 16282.70       490.9591 349.9133 5.275307 341.1593 5.150831 8.754028       7.372918 0.81 
1 1 1 4   13 9  o 79.67485 1.996764  887.6001       44.41365 43.11491      20.4   1114.322       62.97585 663.2457       62.64622 89.25728 2.527884 68.80117 3.268374 20.45611       4.131884 0.06 
1 1 1 4   13 10 o 79.96677 1.908075  893.6008       42.63004 131.1966      -136.8 893.6008       42.63004 0.000000       0.000000 79.96677 1.908075 ?        ?        ?              ?        0.21 
1 1 1 4   13 11 o 181.6295 2.139101  4610.935       108.5497 56.32083      -65.7  4537.954       150.1769 4690.778       157.0805 180.1402 2.983883 183.1427 3.069883 -3.002518      4.281091 0.21 
1 1 1 4   13 12 o 55.96577 1.373330  437.6758       21.47377 27.33799      33.1   425.9506       28.08828 454.1683       33.31269 55.17476 1.824617 56.96091 2.096833 -1.786156      2.779557 0.04 
1 1 1 4   13 13 o 78.09299 1.720438  852.4138       37.53720 101.1188      120.5  841.8046       63.52195 858.1065       46.53060 77.50808 2.938687 78.31272 2.128622 -0.8046417     3.628624 0.21 
1 1 1 4   13 14 o 76.56348 2.816899  821.3705       60.15375 55.07580      -91.3  0.000000       0.000000 821.3705       60.15375 ?        ?        76.56348 2.816899 ?              ?        0.12 
1 1 1 4   13 15 o 188.8805 3.119381  4995.237       164.6139 23.87994      153.3  4995.237       164.6139 0.000000       0.000000 188.8805 3.119381 ?        ?        ?              ?        0.12 
1 1 1 4   13 16 o 94.46515 1.540956  1247.363       40.66987 21.52588      -42.9  1233.943       55.35087 1263.109       59.95658 93.93027 2.109153 95.02581 2.258314 -1.095535      3.090066 0.06 
1 1 1 4   13 17 o 68.29105 1.478573  651.9012       28.21094 117.4314      -178.6 623.1614       37.13960 691.1008       43.37474 66.72185 1.994556 70.25223 2.212625 -3.530380      2.978920 0.20 
1 1 1 4   13 18 o 121.9893 1.727376  2080.882       58.87348 83.34119      -2.4   2012.746       79.63432 2163.011       87.42997 119.9234 2.376761 124.3054 2.517441 -4.382042      3.462153 0.25 
1 1 1 4   13 19 o 172.9134 2.122086  4183.963       102.5186 59.68416      161.1  4142.366       142.1101 4229.102       148.0378 171.9118 2.958750 173.6840 3.050718 -1.772141      4.249834 0.25 
1 1 1 4   13 20 o 128.8392 2.089556  2323.399       75.21649 42.12347      65.7   2515.101       132.3666 2231.978       91.40857 133.7585 3.545106 126.2128 2.592226 7.545761       4.391743 0.13 
1 1 1 4   13 21 o 79.78445 1.600363  890.5148       35.67366 40.70067      -87.0  903.8149       48.94950 875.4488       52.09791 80.29893 2.183892 79.00480 2.362894 1.294128       3.217554 0.09 
1 1 1 4   13 22 o 21.93717 3.311860  69.26205       19.66681 40.89879      -71.0  72.98950       30.25095 66.53327       25.88318 22.22538 4.993790 21.27430 4.495610 0.9510784      6.719259 0.03 
1 1 1 4   13 23 o 40.32412 1.828224  228.4038       20.54348 61.29220      -56.1  237.9239       28.34711 217.8728       29.81410 41.06417 2.482378 39.24622 2.736161 1.817944       3.694425 0.09 
1 1 1 4   13 24 o 71.87312 1.749940  724.6216       35.13990 9.257635      77.8   713.2791       44.15359 744.2179       58.03584 71.18431 2.222816 72.53118 2.869582 -1.346870      3.629795 0.03 
1 1 1 4   13 25 o 45.49083 1.744630  291.0486       22.13260 14.92211      144.6  293.3070       30.80807 288.6399       31.81673 45.52367 2.431052 45.13390 2.533311 0.3897705      3.511079 0.03 
1 1 1 4   13 26 o 41.96400 2.236352  249.5712       26.12502 22.57354      -82.0  284.8853       29.59057 124.7429       55.63342 44.80320 2.372380 27.75678 7.135040 17.04642       7.519108 0.04 
1 1 1 4   13 27 o 13.19528 3.654034  26.15316       13.93183 24.38379      51.0   16.67649       19.79205 35.46041       19.61433 11.83812 4.434145 15.25998 4.374709 -3.421862      6.228942 0.02 
1 1 1 4   13 28 f 28.88626 2.017263  118.9935       16.17807 30.96194      170.7  99.49253       22.42602 140.1545       23.36110 26.01339 3.149706 31.11494 2.714430 -5.101553      4.157977 0.05 
1 1 1 4   13 29 o 22.73988 3.437887  77.89061       21.16075 43.18961      -14.7  0.000000       0.000000 77.89061       21.16075 ?        ?        22.73988 3.437887 ?              ?        0.05 
1 1 1 4   13 30 o 36.78574 2.666860  197.9696       27.22272 27.28628      144.0  273.0900       41.11552 139.3332       36.32542 42.58000 3.486630 29.59497 4.537720 12.98503       5.722542 0.06 
1 1 1 4   13 31 o 32.83333 2.590447  158.3376       23.57057 33.15571      -147.0 110.3818       34.58136 199.9477       32.21224 25.74031 4.988747 36.47102 3.193463 -10.73071      5.923327 0.06 
1 1 1 4   14 0  o 163.0867 2.744118  3716.492       125.0352 83.12742      85.5   4230.030       198.4262 3378.295       161.0269 173.9618 4.082576 155.4724 3.707100 18.48941       5.514528 0.20 
1 1 1 4   14 1  o 180.7076 2.973315  4563.208       150.1164 94.73720      12.3   0.000000       0.000000 4563.208       150.1164 ?        ?        180.7076 2.973315 ?              ?        0.24 
1 1 1 4   14 2  o 319.2636 3.949696  14247.08       352.3092 204.9673      -160.8 16333.83       701.2625 13542.57       407.4637 341.6080 7.347537 311.2339 4.685880 30.37408       8.714572 0.68 
1 1 1 4   14 3  o 146.6420 2.496232  3004.692       102.2714 83.18049      -56.0  0.000000       0.000000 3004.692       102.2714 ?        ?        146.6420 2.496232 ?              ?        0.18 
1 1 1 4   14 4  o 586.5140 6.100420  48126.89       999.6524 177.9380      132.7  48773.34       1433.715 47515.28       1394.543 589.9843 8.697840 582.3512 8.571092 7.633118       12.21131 0.83 
1 1 1 4   14 5  o 333.3679 3.562902  15533.55       331.8474 229.6939      -134.3 15770.99       475.7424 15308.54       463.1184 335.8101 5.070693 330.8545 5.010075 4.955627       7.128308 0.76 
1 1 1 4   14 7  o 449.6665 5.459062  28296.93       685.8346 124.5691      33.8   28513.10       845.7962 27881.91       1171.926 451.1749 6.709807 445.5712 9.413960 5.603699       11.56046 0.69 
1 1 1 4   14 8  o 35.29314 4.137861  176.6109       40.02769 112.3142      -79.3  0.000000       0.000000 176.6109       40.02769 ?        ?        35.29314 4.137861 ?              ?        0.08 
1 1 1 4   14 9  o 75.07420 1.381664  787.4815       28.98037 36.62395      -23.6  799.9365       39.64383 773.1868       42.47092 75.65983 1.875424 74.35358 2.046407 1.306244       2.775788 0.06 
1 1 1 4   14 10 o 132.3441 1.981478  2447.905       73.26638 18.45808      -174.4 2501.733       123.6401 2418.774       90.95615 133.7350 3.309052 131.5369 2.474991 2.198029       4.132240 0.05 
1 1 1 4   14 11 o 21.60573 1.810009  65.70070       10.82566 39.53506      19.9   62.79940       12.72519 73.30128       20.59641 21.08126 2.192506 22.64334 3.357200 -1.562080      4.009722 0.02 
1 1 1 4   14 12 o 119.9854 1.943541  2012.571       65.15279 43.90356      -172.0 1907.810       108.4386 2071.754       81.50420 116.6923 3.329472 121.7139 2.396784 -5.021667      4.102433 0.15 
1 1 1 4   14 13 o 144.0716 1.831622  2901.679       73.72673 101.2194      65.8   2831.600       100.7484 2982.476       108.1783 142.2745 2.534547 146.0062 2.651906 -3.731720      3.668314 0.39 
1 1 1 4   14 14 o 207.2026 2.776881  6008.400       160.7545 13.26632      -157.7 5668.049       263.8438 6209.338       202.7282 200.9092 4.700416 210.5357 3.446494 -9.626572      5.828570 0.08 
1 1 1 4   14 15 o 49.12465 1.875780  337.9120       25.69766 55.80706      59.7   321.0239       33.12986 363.4197       40.71592 47.83541 2.487446 50.87023 2.876490 -3.034817      3.802839 0.08 
1 1 1 4   14 16 o 193.9174 3.191569  5268.292       172.9146 62.40132      -150.9 5268.292       172.9146 0.000000       0.000000 193.9174 3.191569 ?        ?        ?              ?        0.32 
1 1 1 4   14 17 o 265.1713 3.409549  9859.250       252.6005 47.23847      -136.8 9841.972       306.0529 9896.169       447.3791 264.7072 4.138280 264.6168 6.051283 0.9042358E-01  7.330988 0.32 
1 1 1 4   14 18 o 84.56259 1.531983  999.7938       36.19455 53.21897      94.7   930.4420       47.58924 1094.960       55.74689 81.52012 2.091182 88.42252 2.258409 -6.902405      3.077897 0.12 
1 1 1 4   14 19 o 119.8038 1.727939  2007.641       57.83756 55.89641      -7.5   1937.295       77.87321 2094.187       86.37523 117.6190 2.369735 122.2683 2.528508 -4.649361      3.465400 0.17 
1 1 1 4   14 20 o 35.19413 1.975775  173.9203       19.34957 58.44403      -61.9  163.7091       25.30248 188.3034       30.02957 34.06607 2.680028 36.51295 2.969294 -2.446873      3.999907 0.06 
1 1 1 4   14 21 o 52.21216 2.552278  383.3550       37.11868 25.15032      111.2  0.000000       0.000000 383.3550       37.11868 ?        ?        52.21216 2.552278 ?              ?        0.04 
1 1 1 4   14 22 o 80.06994 2.319700  900.6935       51.83868 34.79445      -80.1  0.000000       0.000000 900.6935       51.83868 ?        ?        80.06994 2.319700 ?              ?        0.10 
1 1 1 4   14 23 o 105.3193 1.675688  1554.765       49.30736 64.90342      -104.7 1567.074       68.79034 1541.758       70.71161 105.5685 2.332288 104.6869 2.417617 0.8816071      3.359232 0.26 
1 1 1 4   14 24 o 65.55019 1.587063  602.5847       29.06558 69.41916      53.9   640.6376       40.75999 563.2157       41.45877 67.44144 2.166008 63.18342 2.352674 4.258026       3.197916 0.19 
1 1 1 4   14 25 o 41.57244 2.412690  245.0829       27.90281 21.92564      -117.6 245.0829       27.90281 0.000000       0.000000 41.57244 2.412690 ?        ?        ?              ?        0.04 
1 1 1 4   14 26 o 22.91916 2.417512  75.33535       15.24732 18.02588      129.1  86.01315       21.47935 64.48966       21.64757 24.26964 3.249285 20.76552 3.873713 3.504120       5.056037 0.02 
1 1 1 4   14 27 o 26.80275 2.214793  102.7629       16.43739 3.125761      105.8  92.56177       22.82806 113.7467       23.68772 25.05315 3.344835 27.91240 3.089133 -2.859257      4.553093 0.00 
1 1 1 4   14 28 o 25.57222 2.343414  94.32030       16.55685 22.15806      -127.0 123.1005       27.18255 77.34490       20.87627 28.75455 3.452518 22.74311 3.388736 6.011440       4.837708 0.03 
1 1 1 4   14 29 o 12.92562 4.002182  25.72472       15.93204 23.69124      120.6  -6.485409      32.01772 36.32480       18.36744 11.00568 4.954695 15.14249 4.196479 -4.136806      6.493031 0.02 
1 1 1 4   14 30 o 18.61649 3.268556  52.98665       16.38071 13.53172      -7.5   30.72739       32.32283 60.67918       19.00154 14.50150 5.609616 19.79980 3.566062 -5.298299      6.647149 0.01 
1 1 1 4   14 31 o 9.213523 4.238608  -11.13940      25.08311 21.93554      -63.6  -11.13940      25.08311 0.000000       0.000000 9.213523 4.238608 ?        ?        ?              ?        0.01 
1 1 1 4   15 0  f 240.2354 3.055121  8065.355       205.0577 108.5951      -33.0  0.000000       0.000000 8065.355       205.0577 ?        ?        240.2354 3.055121 ?              ?        0.40 
1 1 1 4   15 1  o 168.3606 1.999256  3960.369       94.04152 84.96395      -52.3  3877.594       130.6961 4049.235       135.4192 166.5781 2.808237 170.2242 2.847399 -3.646042      3.999235 0.23 
1 1 1 4   15 2  o 117.8624 1.808361  1940.859       59.54856 49.64612      -54.6  0.000000       0.000000 1940.859       59.54856 ?        ?        117.8624 1.808361 ?              ?        0.10 
1 1 1 4   15 3  o 284.7842 3.085175  11334.60       245.4746 24.80231      133.0  11085.45       338.9532 11609.40       355.9793 281.5774 4.308549 288.1482 4.421789 -6.570831      6.173801 0.12 
1 1 1 4   15 4  o 365.6314 3.472290  18686.77       354.7074 107.7443      74.3   20119.66       604.0015 17932.45       438.2369 379.1935 5.701199 358.1108 4.380066 21.08270       7.189482 0.55 
1 1 1 4   15 5  o 230.0136 2.952618  7394.473       189.7455 146.3488      -94.5  7117.256       224.5031 8087.664       355.0086 225.6349 3.561272 240.4195 5.285163 -14.78464      6.373038 0.51 
1 1 1 4   15 6  o 146.5511 2.561245  3001.622       104.8699 101.5820      89.7   3001.622       104.8699 0.000000       0.000000 146.5511 2.561245 ?        ?        ?              ?        0.27 
1 1 1 4   15 7  o 241.8493 2.679599  8175.832       181.0612 74.15807      -127.9 8282.681       258.3518 8072.693       253.8265 243.3504 3.799869 240.2473 3.781531 3.103165       5.360875 0.35 
1 1 1 4   15 8  o 146.3885 1.828136  2994.631       74.76984 90.22768      -138.2 2972.871       104.0277 3017.885       107.5408 145.8321 2.553201 146.9294 2.619714 -1.097321      3.658105 0.29 
1 1 1 4   15 9  o 384.4702 4.080940  20693.12       438.3629 152.6519      78.6   20078.96       599.8602 21397.00       642.1784 378.3483 5.674760 390.5085 5.885920 -12.16022      8.175999 0.79 
1 1 1 4   15 10 o 49.79270 1.741390  346.9384       24.18819 77.85058      149.2  346.9384       24.18819 0.000000       0.000000 49.79270 1.741390 ?        ?        ?              ?        0.11 
1 1 1 4   15 11 o 114.3275 2.320821  1827.842       74.13157 21.33346      68.1   0.000000       0.000000 1827.842       74.13157 ?        ?        114.3275 2.320821 ?              ?        0.07 
1 1 1 4   15 12 o 179.2010 2.126985  4490.463       106.4917 64.97655      159.1  4496.841       149.4846 4483.890       151.7448 179.2424 2.985005 178.9783 3.034608 0.2641144      4.256653 0.33 
1 1 1 4   15 13 o 55.73279 2.163143  435.0468       33.61873 177.3513      -16.0  0.000000       0.000000 435.0468       33.61873 ?        ?        55.73279 2.163143 ?              ?        0.28 
1 1 1 4   15 14 o 113.7265 1.618986  1808.008       51.44172 33.21909      84.8   1793.568       70.47063 1824.480       75.26494 113.2369 2.227457 114.1996 2.358943 -0.9626617     3.244406 0.12 
1 1 1 4   15 15 o 139.9645 1.826133  2739.230       71.41035 101.8145      134.3  2715.315       98.21705 2766.051       104.0108 139.2921 2.523768 140.5746 2.648260 -1.282471      3.658236 0.38 
1 1 1 4   15 16 o 82.18035 1.985207  944.6192       45.58108 18.95752      -29.1  944.6192       45.58108 0.000000       0.000000 82.18035 1.985207 ?        ?        ?              ?        0.04 
1 1 1 4   15 17 o 18.25541 2.805223  47.76162       13.85060 78.59771      93.9   38.54347       15.86615 77.28637       28.39506 16.25814 3.589091 23.03820 4.572860 -6.780058      5.813142 0.04 
1 1 1 4   15 18 o 80.78578 1.525315  912.5836       34.42748 65.00712      -77.8  890.5347       45.53334 942.0121       52.60413 79.74690 2.045330 81.99545 2.298518 -2.248550      3.076778 0.14 
1 1 1 4   15 19 o 33.03094 1.947889  153.2192       17.89632 59.26841      -50.5  146.0199       22.59760 165.3310       29.31050 32.18243 2.533651 34.18467 3.102647 -2.002239      4.005722 0.05 
1 1 1 4   15 20 o 167.5663 2.437929  3936.408       114.1349 68.61459      -61.2  3720.135       186.7605 4065.332       144.1953 162.3124 4.121676 170.1225 3.033741 -7.810104      5.117793 0.33 
1 1 1 4   15 21 o 85.88466 1.573535  1032.447       37.75747 41.93415      -178.5 1050.785       51.62096 1011.348       55.37022 86.57253 2.134200 84.87013 2.337353 1.702400       3.165127 0.12 
1 1 1 4   15 22 f 63.54287 1.828338  566.5688       32.42518 51.61632      53.1   595.4507       53.19727 549.4953       40.90137 64.91724 2.940680 62.48689 2.346987 2.430344       3.762439 0.13 
1 1 1 4   15 23 o 25.27070 2.288110  90.58294       15.98004 69.80515      -147.7 92.29526       21.46566 88.45425       23.93361 25.35433 3.094298 24.70299 3.571274 0.6513405      4.725324 0.07 
1 1 1 4   15 24 o 54.35265 1.938618  415.9962       29.39191 23.54054      11.6   421.8906       33.09263 393.9753       63.96311 54.68200 2.170399 52.02084 4.443400 2.661152       4.945143 0.06 
1 1 1 4   15 25 f 14.16608 3.389523  29.91748       13.23544 31.03902      28.0   37.52862       18.39104 21.74043       19.06250 15.78322 4.125327 12.70562 4.403156 3.077606       6.033748 0.02 
1 1 1 4   15 26 o 37.50186 2.443840  201.0107       25.46621 23.43436      157.0  201.0107       25.46621 0.000000       0.000000 37.50186 2.443840 ?        ?        ?              ?        0.05 
1 1 1 4   15 27 o 10.57946 3.760963  14.76726       13.96748 12.45261      -85.2  -8.840094      21.07646 33.25414       18.65115 8.830504 3.993558 14.70551 4.281215 -5.875008      5.854683 0.01 
1 1 1 4   15 28 o 27.72790 2.059066  110.2574       15.83753 17.93458      75.9   140.6720       23.08785 83.22605       21.76586 31.07025 2.686023 23.52948 3.410240 7.540773       4.341020 0.03 
1 1 1 4   15 29 o 21.31535 2.832159  67.50238       16.44936 25.63340      -83.9  91.87663       32.83517 59.33561       19.00636 23.51312 5.141832 19.61364 3.601068 3.899481       6.277430 0.03 
1 1 1 4   15 30 o 37.82318 2.434329  208.8917       25.58798 11.66923      52.9   155.0884       36.74778 259.5309       35.65089 31.14679 4.340618 41.64290 3.086144 -10.49611      5.325903 0.03 
1 1 1 4   15 31 f 11.68457 4.260326  19.93024       18.05644 19.53732      62.6   15.46873       27.39818 23.35588       24.00772 12.04858 4.987007 12.71402 4.855942 -0.6654453     6.960633 0.01 
1 1 1 4   16 0  o 328.2122 3.139020  15056.29       287.8456 45.01157      -146.3 15180.64       460.1328 14976.34       368.9536 329.4320 4.999270 327.2836 4.034936 2.148407       6.424439 0.25 
1 1 1 4   16 1  o 298.0536 3.697725  12419.27       307.9214 4.744599      -142.2 12292.87       529.9981 12483.68       378.3219 296.3107 6.402008 298.7691 4.532262 -2.458435      7.843922 0.03 
1 1 1 4   16 2  o 405.5662 3.825163  22997.18       433.4335 53.47214      77.7   24006.48       716.9310 22415.78       544.1361 414.0838 6.196953 400.3013 4.865301 13.78250       7.878666 0.37 
1 1 1 4   16 3  o 82.06229 1.316182  940.8409       30.17661 85.68138      95.3   1335.343       53.28919 754.6180       36.61265 97.75819 1.951080 73.49014 1.783164 24.26806       2.643178 0.13 
1 1 1 4   16 4  o 239.0535 2.365276  7986.315       157.9748 153.4082      -74.1  8378.587       261.5887 7761.126       198.1978 244.7742 3.825097 235.6296 3.010635 9.144608       4.867781 0.59 
1 1 1 4   16 5  o 108.6586 3.268237  1652.290       99.10472 111.5183      76.3   0.000000       0.000000 1652.290       99.10472 ?        ?        108.6586 3.268237 ?              ?        0.25 
1 1 1 4   16 6  o 154.9459 2.156834  3355.338       93.37005 90.97908      126.2  3274.946       112.7214 3531.072       166.6589 153.0614 2.635905 158.8792 3.754490 -5.817734      4.587394 0.31 
1 1 1 4   16 8  o 141.5851 1.789719  2801.639       70.79675 31.75156      95.3   2788.846       98.60074 2815.253       101.7153 141.2312 2.498841 141.8949 2.565716 -0.6636963     3.581495 0.11 
1 1 1 4   16 9  o 168.5515 2.018250  3971.457       95.04265 39.63047      -11.2  3967.291       133.1477 3975.786       135.7101 168.4063 2.829858 168.5822 2.881307 -0.1759491     4.038568 0.19 
1 1 1 4   16 10 o 67.45309 1.640589  635.9506       30.91807 101.8698      -161.7 579.2181       51.58418 667.7583       38.62484 64.27320 2.879919 69.08109 2.003345 -4.807892      3.508179 0.21 
1 1 1 4   16 11 o 130.3861 1.713632  2376.467       62.42518 83.57252      34.3   2396.264       87.22030 2355.675       89.38457 130.8874 2.385113 129.7684 2.465373 1.118958       3.430281 0.32 
1 1 1 4   16 12 o 35.17028 1.468624  173.1871       14.39927 51.11520      -31.1  174.5751       17.81423 170.5711       24.45658 35.29039 1.812833 34.82462 2.530887 0.4657669      3.113158 0.06 
1 1 1 4   16 13 o 123.9877 1.939931  2149.681       67.20098 81.48686      -101.3 2396.698       118.6515 2033.021       81.53983 130.7995 3.246805 120.5427 2.421129 10.25679       4.050137 0.31 
1 1 1 4   16 14 o 138.0277 1.795294  2663.900       69.23289 34.41272      62.5   2605.017       94.35483 2732.576       101.9001 136.4364 2.475272 139.7231 2.610332 -3.286652      3.597333 0.14 
1 1 1 4   16 15 o 12.19792 4.693812  13.78554       22.54495 32.60502      -114.4 -10.42325      27.02247 69.22735       40.89377 10.38891 4.623246 21.88871 6.329624 -11.49980      7.838274 0.01 
1 1 1 4   16 16 o 169.4427 2.355210  4018.641       111.4970 38.67465      11.3   4001.149       136.1005 4054.335       194.4247 168.9910 2.882606 169.8564 4.096931 -0.8653870     5.009417 0.18 
1 1 1 4   16 17 o 83.61494 1.520023  977.5943       35.50954 69.39491      -178.6 1004.588       47.95266 944.8203       52.83821 84.73047 2.025640 82.11892 2.305282 2.611549       3.068801 0.16 
1 1 1 4   16 18 o 137.6951 2.066842  2653.982       79.51273 55.05185      -52.5  2631.171       96.48754 2702.254       140.3617 137.0346 2.520173 138.6035 3.627748 -1.568985      4.417219 0.21 
1 1 1 4   16 19 o 104.9256 2.270754  1542.482       66.56752 43.24983      -103.9 1492.255       93.78821 1593.470       94.49717 102.9916 3.263505 106.4489 3.180932 -3.457306      4.557279 0.14 
1 1 1 4   16 20 o 48.72584 1.629507  332.6721       22.15210 28.15808      171.2  361.5791       29.10574 292.8742       34.15129 50.75681 2.056714 45.58999 2.693184 5.166821       3.388704 0.04 
1 1 1 4   16 21 o 71.27368 1.525556  711.2654       30.37863 41.68867      58.2   700.6488       40.45996 724.9848       45.99385 70.64513 2.052073 71.81824 2.295156 -1.173119      3.078757 0.11 
1 1 1 4   16 22 o 57.70840 1.555661  467.0116       25.05928 6.185153      -84.0  470.4322       33.51952 462.6774       37.73159 57.83287 2.077871 57.29655 2.362099 0.5363121      3.145959 0.02 
1 1 1 4   16 23 o 66.55257 1.834988  622.6188       34.08744 10.07120      173.2  628.9550       38.79901 601.1799       71.36884 66.83141 2.080456 64.65995 3.969730 2.171463       4.481858 0.03 
1 1 1 4   16 24 o 40.58239 1.966845  232.4921       22.23430 54.81536      -64.9  236.9962       36.51672 229.8384       28.02895 40.61557 3.244986 40.21908 2.506851 0.3964920      4.100517 0.11 
1 1 1 4   16 25 o 20.12838 2.446909  58.35174       13.47825 18.02404      -178.4 69.51152       18.93692 46.89429       19.18781 21.78117 3.207796 17.60526 3.993112 4.175913       5.122001 0.02 
1 1 1 4   16 26 o 17.11460 3.365608  43.94313       15.51938 12.82789      111.9  49.49995       24.73167 40.33378       19.93221 17.75848 4.849188 16.15480 4.328840 1.603685       6.500268 0.01 
1 1 1 4   16 27 o 26.03432 2.090126  97.14731       15.07537 14.42299      -108.3 94.20435       21.36792 100.0639       21.27200 25.26154 3.091932 26.09715 2.970252 -0.8356152     4.287475 0.02 
1 1 1 4   16 28 o 22.80260 3.113694  77.79510       19.31914 42.02328      64.6   46.84543       29.66632 100.5850       25.45696 16.81089 5.491519 25.67925 3.651001 -8.868361      6.594436 0.06 
1 1 1 4   16 29 o 31.41990 2.095175  142.5251       18.28721 20.75383      -41.0  167.1578       33.31019 131.8978       21.87925 32.98463 3.677004 29.93618 2.643045 3.048454       4.528360 0.04 
1 1 1 4   16 30 o 20.85273 3.405135  67.29005       19.15445 17.15069      -152.4 54.10236       28.86356 77.66831       25.60518 17.52409 5.379991 21.80595 4.355361 -4.281866      6.921956 0.02 
1 1 1 4   16 31 o 8.496875 3.726793  -0.2530055     16.95868 18.02327      -152.3 -0.2136977     25.37393 -0.2847393     22.79864 10.11261 4.491326 9.661043 4.275771 0.4515705      6.201147 0.01 
1 1 1 4   17 0  o 169.6733 2.004488  4022.928       95.02282 60.93679      102.7  4503.120       210.1667 3899.543       106.5336 179.4208 4.192570 167.0434 2.282687 12.37737       4.773709 0.22 
1 1 1 4   17 1  o 292.3342 2.834412  11945.87       231.5013 150.6632      -112.5 11197.22       343.3007 12570.22       313.5085 282.9039 4.343351 299.8051 3.742825 -16.90121      5.733536 0.68 
1 1 1 4   17 2  o 151.9892 2.118497  3228.294       89.96041 45.46807      -131.2 3399.302       165.4548 3156.521       107.1890 155.8967 3.798672 150.2772 2.552973 5.619476       4.576852 0.15 
1 1 1 4   17 3  o 120.2056 1.593888  2018.986       53.52954 60.74995      -152.8 2272.567       116.1963 1950.671       60.31054 127.4412 3.266101 118.1501 1.827041 9.291130       3.742392 0.16 
1 1 1 4   17 4  o 217.9917 2.841542  6643.906       173.0633 34.99636      -161.1 6612.518       209.7948 6710.756       306.1692 217.4328 3.453494 218.8934 5.006312 -1.460602      6.081923 0.18 
1 1 1 4   17 5  o 93.40690 1.259483  1219.045       32.86867 101.7115      70.3   1165.943       51.00694 1256.753       42.98290 91.33692 1.998813 94.83474 1.622249 -3.497818      2.574285 0.23 
1 1 1 4   17 6  o 168.1062 1.780711  3949.450       83.63495 35.65615      -130.1 4054.557       135.2930 3884.441       106.4005 170.2711 2.843961 166.6935 2.284620 3.577591       3.647959 0.15 
1 1 1 4   17 7  o 104.0889 1.508842  1514.082       43.87925 102.4581      37.9   1503.524       60.39690 1525.884       63.85680 103.7081 2.084448 104.4727 2.187729 -0.7646027     3.021768 0.27 
1 1 1 4   17 8  o 88.69527 1.984586  1099.787       49.17918 148.0754      -138.1 1178.488       75.20527 1040.988       65.00430 91.72604 2.938363 86.22192 2.701780 5.504128       3.991690 0.38 
1 1 1 4   17 9  o 155.0442 1.901357  3360.738       82.36259 37.43105      -79.7  3315.774       113.9633 3409.903       119.1675 153.9464 2.649628 156.1086 2.732247 -2.162247      3.806009 0.18 
1 1 1 4   17 10 o 217.1859 2.461392  6598.831       149.3562 55.52186      -42.5  6524.756       207.7537 6678.066       214.8691 215.8152 3.445529 218.3220 3.522619 -2.506866      4.927526 0.36 
1 1 1 4   17 12 o 108.0074 1.564408  1630.727       47.20787 24.68597      -63.7  1590.137       63.89746 1679.511       70.04994 106.6230 2.144972 109.5689 2.288283 -2.945816      3.136423 0.09 
1 1 1 4   17 13 o 136.3219 2.047854  2599.284       77.99656 73.43839      -124.2 2664.059       130.5053 2563.291       97.28206 137.8607 3.388260 135.3259 2.573007 2.534821       4.254488 0.30 
1 1 1 4   17 14 o 132.0313 2.472736  2440.014       91.21483 43.95660      30.9   2324.129       117.1769 2618.226       145.3107 128.7232 3.260799 136.5300 3.813154 -7.806808      5.017265 0.17 
1 1 1 4   17 15 o 87.39214 1.485019  1067.751       36.25896 44.41600      30.8   1055.875       48.30626 1083.076       54.87544 86.87737 1.990150 87.94476 2.235164 -1.067390      2.992767 0.11 
1 1 1 4   17 16 o 78.96404 1.480494  871.8197       32.66231 29.44365      -142.7 885.1901       43.47937 854.5015       49.48395 79.54078 1.956512 78.09603 2.270314 1.444748       2.997042 0.07 
1 1 1 4   17 17 o 82.89922 1.496818  961.0490       34.66812 68.75047      2.7    934.0096       45.44123 998.7048       53.62510 81.69117 1.990967 84.41820 2.275713 -2.727028      3.023710 0.16 
1 1 1 4   17 18 f 40.45249 1.631623  229.3018       18.40280 96.68152      171.6  226.1899       22.67462 235.3076       31.50037 40.14279 2.028296 40.86272 2.775639 -0.7199287     3.437755 0.12 
1 1 1 4   17 19 o 28.68472 2.056797  115.8614       16.37422 21.26183      -173.6 119.1991       18.99309 106.1995       32.31454 29.06131 2.359493 27.05474 4.428124 2.006565       5.017518 0.02 
1 1 1 4   17 20 o 70.07211 1.629759  687.5601       31.90651 47.07261      39.5   691.5724       38.73817 679.0964       56.26206 70.20925 1.976817 69.39915 2.908133 0.8101044      3.516396 0.12 
1 1 1 4   17 21 o 26.47587 2.104460  99.05830       15.43889 26.40912      154.8  111.5409       19.47853 77.96458       25.32093 28.04015 2.512983 23.07090 4.077390 4.969250       4.789593 0.03 
1 1 1 4   17 22 o 20.11173 3.046337  58.53996       16.58205 41.20937      -64.2  65.24146       17.74002 12.17637       46.66131 21.24711 3.077971 15.53577 6.475791 5.711340       7.170061 0.04 
1 1 1 4   17 23 o 6.222107 2.876789  -9.426655      11.76326 30.66337      -154.1 -2.280093      15.36620 -19.54370      18.28289 8.208967 3.575060 7.315303 3.448180 0.8936639      4.966991 0.01 
1 1 1 4   17 24 o 38.95580 1.642974  213.8302       17.84175 8.289192      -82.6  234.7264       24.37240 189.7018       26.18959 40.69605 2.151199 36.45239 2.588368 4.243660       3.365607 0.02 
1 1 1 4   17 25 o 17.32067 4.143040  45.97091       19.77904 5.940434      4.3    0.000000       0.000000 45.97091       19.77904 ?        ?        17.32067 4.143040 ?              ?        0.01 
1 1 1 4   17 26 o 17.41395 2.823474  44.77426       13.26698 16.75089      23.7   54.02614       17.82059 33.27069       19.87116 18.92542 3.499134 14.69756 4.454482 4.227857       5.664481 0.02 
1 1 1 4   17 27 o 6.775027 3.118867  -8.937264      13.61250 6.604045      116.6  -8.696865      23.64609 -9.056423      16.64775 9.312643 4.218979 7.627990 3.488271 1.684653       5.474287 0.00 
1 1 1 4   17 28 o 12.44018 3.700606  24.01311       13.80957 10.27176      51.8   27.84372       23.77962 22.06386       16.96309 13.60218 4.898944 12.15214 4.155885 1.450032       6.424253 0.01 
1 1 1 4   17 29 o 35.95904 2.324782  188.4669       23.23098 18.74244      -155.6 158.2776       33.17404 217.5171       32.54220 31.86291 3.801401 38.05415 3.087287 -6.191244      4.897141 0.04 
1 1 1 4   17 30 o 14.91545 4.120061  36.66195       17.73676 3.342205      -144.6 14.62464       26.20750 55.28639       24.09283 11.75494 4.872542 17.96375 4.734509 -6.208808      6.793911 0.00 
1 1 1 4   18 0  o 45.22463 1.275311  285.9931       16.09785 45.67659      -65.4  300.5899       34.10181 281.8079       18.26043 46.29327 2.647669 44.88541 1.458047 1.407864       3.022590 0.05 
1 1 1 4   18 1  o 195.2000 2.235180  5325.911       121.8998 33.20222      94.1   5526.729       253.2576 5265.357       139.0692 198.6626 4.562844 194.0692 2.564858 4.593384       5.234314 0.17 
1 1 1 4   18 2  o 165.2969 2.311400  3819.415       106.7458 24.68015      -37.5  3857.596       131.2935 3744.961       183.3428 166.0938 2.829301 163.5694 4.011909 2.524414       4.909211 0.11 
1 1 1 4   18 3  o 241.9876 2.678100  8188.153       181.0634 43.05175      -36.4  8960.406       396.1423 7984.218       203.5719 252.7295 5.610280 238.9210 3.049669 13.80849       6.385587 0.27 
1 1 1 4   18 4  o 52.57478 1.238094  386.2200       18.18620 111.9578      109.6  522.8813       41.70351 354.1285       20.20899 61.10412 2.447772 50.32061 1.438912 10.78352       2.839376 0.16 
1 1 1 4   18 5  o 156.8880 1.696219  3440.091       74.35023 89.11634      11.6   3310.902       114.1539 3535.271       97.98309 153.8600 2.655548 159.0170 2.205447 -5.157028      3.451946 0.36 
1 1 1 4   18 6  o 128.7432 1.486063  2316.400       53.45302 42.65528      -154.8 2438.730       88.03291 2244.960       67.27425 132.0549 2.386052 126.7253 1.900092 5.329514       3.050179 0.18 
1 1 1 4   18 7  o 222.4697 2.497537  6923.252       155.2364 52.83787      46.3   6739.402       305.0967 6987.476       180.3233 219.0545 4.985109 223.4482 2.888445 -4.393738      5.761460 0.37 
1 1 1 4   18 8  o 134.9609 1.737742  2546.295       65.52457 48.69371      -105.3 2429.593       88.26696 2689.553       97.79532 131.7891 2.397219 138.6502 2.524565 -6.861099      3.481392 0.22 
1 1 1 4   18 9  o 59.51961 1.431500  495.1361       23.80468 84.13854      -167.2 498.7592       29.31672 488.1244       40.78370 59.70328 1.759464 59.01452 2.479049 0.6887550      3.039967 0.17 
1 1 1 4   18 10 o 25.25917 1.602585  89.54880       11.25139 22.01372      -16.1  96.40701       13.88389 76.42767       19.20398 26.18796 1.910721 23.16478 3.040573 3.023176       3.591091 0.02 
1 1 1 4   18 11 o 182.7386 2.153488  4671.146       109.9471 33.12139      -30.3  4646.391       153.2751 4697.385       157.8009 182.1372 3.012050 183.1223 3.084307 -0.9851227     4.311078 0.21 
1 1 1 4   18 13 o 135.7387 2.070384  2577.574       78.51733 43.23377      140.1  2630.604       94.78738 2461.629       140.1575 137.0858 2.474840 132.3738 3.793602 4.712021       4.529487 0.18 
1 1 1 4   18 14 o 122.7415 1.690491  2106.797       57.97159 23.95487      41.2   2151.552       80.66448 2058.987       83.37090 123.9797 2.328740 121.2693 2.460667 2.710419       3.387907 0.09 
1 1 1 4   18 15 o 94.98263 1.531233  1261.511       40.63463 32.68092      -142.8 1287.402       55.23461 1230.969       59.99180 95.91456 2.061180 93.76951 2.289916 2.145050       3.080938 0.10 
1 1 1 4   18 16 o 60.05208 2.313108  505.8098       38.73665 22.68018      -99.1  0.000000       0.000000 505.8098       38.73665 ?        ?        60.05208 2.313108 ?              ?        0.04 
1 1 1 4   18 17 o 130.8325 1.766846  2395.221       64.58404 98.95275      93.8   2370.473       87.88643 2424.275       95.22564 130.0591 2.418635 131.4959 2.591975 -1.436890      3.545156 0.37 
1 1 1 4   18 18 o 46.44388 1.530524  302.1207       19.83289 38.94714      26.2   308.4396       24.60107 290.3894       33.52015 46.89639 1.881422 45.41096 2.653572 1.485424       3.252875 0.06 
1 1 1 4   18 19 o 47.47148 1.539042  315.7763       20.38543 30.58856      -163.0 315.0538       25.40608 317.0823       34.15742 47.37632 1.923399 47.43757 2.587013 -0.6125259E-01 3.223678 0.05 
1 1 1 4   18 20 o 44.99661 1.626828  284.0645       20.41817 30.56070      93.2   295.1526       24.54454 259.1490       36.79266 45.82903 1.921179 42.72704 3.103259 3.101990       3.649814 0.06 
1 1 1 4   18 21 o 46.87430 2.009913  309.3062       26.26109 54.74379      -127.4 309.3062       26.26109 0.000000       0.000000 46.87430 2.009913 ?        ?        ?              ?        0.12 
1 1 1 4   18 22 f 6.934780 3.027592  -2.070871      11.07853 11.38240      -151.1 1.604858       13.58184 -9.378795      19.15067 8.257415 3.471348 8.451222 3.815828 -0.1938076     5.158566 0.00 
1 1 1 4   18 23 o 59.81736 1.492812  502.4749       24.94842 24.84496      105.8  507.4352       33.23153 496.0683       37.76679 59.95918 1.986478 59.18365 2.288319 0.7755280      3.030264 0.08 
1 1 1 4   18 24 o 7.005903 3.179166  -7.208665      13.49390 14.47494      176.8  -3.137670      21.78141 -9.744265      17.19000 9.628406 4.223328 7.816065 3.562930 1.812341       5.525483 0.00 
1 1 1 4   18 25 o 19.51715 2.432293  55.23599       12.97601 22.63552      33.4   33.55757       16.65601 88.70945       20.69701 14.78386 3.955180 24.57061 3.082624 -9.786753      5.014581 0.03 
1 1 1 4   18 26 o 15.79882 3.335761  37.96722       14.26136 13.21834      82.1   39.11106       22.37856 37.18500       18.50602 15.71056 4.719720 15.39992 4.190372 0.3106327      6.311496 0.01 
1 1 1 4   18 27 o 25.78732 2.293676  96.52581       16.35304 11.25767      102.8  87.17872       26.21772 102.4780       20.92167 23.54596 4.136218 26.29201 2.896055 -2.746052      5.049300 0.02 
1 1 1 4   18 28 o 21.89444 2.547323  70.82497       15.29156 30.00508      -30.9  93.61448       25.51462 58.05081       19.10239 24.42500 3.867571 19.23658 3.688428 5.188417       5.344399 0.04 
1 1 1 4   18 29 o 12.78000 4.069738  26.11753       16.36089 24.20173      -142.7 30.40274       23.75145 22.24824       22.56936 13.74012 4.902279 12.42338 4.716978 1.316736       6.803103 0.02 
1 1 1 4   18 30 o 21.58257 4.467268  78.08845       26.04924 13.34487      67.0   0.000000       0.000000 78.08845       26.04924 ?        ?        21.58257 4.467268 ?              ?        0.02 
1 1 1 4   19 0  o 284.2439 3.079468  11304.33       244.5556 85.62767      106.7  11448.77       495.6488 11257.85       281.1631 285.3669 6.216696 283.5860 3.548646 1.780853       7.158226 0.58 
1 1 1 4   19 1  f 70.28880 1.974407  691.1681       38.73497 10.43207      -82.5  694.7562       52.10457 686.7353       57.91386 70.43017 2.652669 69.99873 2.968030 0.4314423      3.980685 0.02 
1 1 1 4   19 2  o 123.2250 1.852855  2122.493       63.78981 72.06416      135.7  2536.108       128.9148 1988.384       73.40644 134.5533 3.432039 119.2533 2.203194 15.30000       4.078352 0.26 
1 1 1 4   19 3  o 187.9884 1.948463  4940.393       102.3373 98.57540      35.7   4993.716       164.4257 4906.676       130.7482 188.8924 3.115618 187.3016 2.498524 1.590836       3.993708 0.53 
1 1 1 4   19 4  o 152.7014 2.171909  3260.607       92.66071 61.71657      -97.4  3179.684       157.8337 3303.166       114.4623 150.6466 3.749987 153.6561 2.666256 -3.009552      4.601230 0.31 
1 1 1 4   19 5  o 36.87187 1.284950  190.2226       13.21685 32.13688      16.5   131.4651       28.66086 206.0926       14.89517 30.44531 3.429008 38.37598 1.391538 -7.930666      3.700605 0.04 
1 1 1 4   19 6  o 84.93633 1.528778  1008.366       36.27846 24.11577      106.0  1313.505       78.86698 926.4713       40.85774 96.82192 2.918817 81.40531 1.796432 15.41661       3.427340 0.07 
1 1 1 4   19 7  o 76.81262 1.191095  824.5273       25.56170 55.88380      7.9    800.2396       39.96590 841.3406       33.25237 75.65181 1.890860 77.58248 1.534080 -1.930672      2.434903 0.15 
1 1 1 4   19 8  o 86.68186 1.586659  1050.347       38.42578 131.0039      136.7  0.000000       0.000000 1050.347       38.42578 ?        ?        86.68186 1.586659 ?              ?        0.38 
1 1 1 4   19 9  o 231.6650 2.597239  7511.910       168.1060 37.97497      -85.4  7497.057       236.1876 7527.159       239.3188 231.2144 3.656212 231.6680 3.697431 -0.4535675     5.199893 0.30 
1 1 1 4   19 10 o 42.34545 1.466138  250.9566       17.31956 9.603340      -156.4 240.7416       20.74903 274.4268       31.45123 41.45392 1.795778 44.20473 2.557503 -2.750813      3.125003 0.01 
1 1 1 4   19 11 o 61.36286 1.790905  527.0051       30.67072 38.09041      -106.3 527.0051       30.67072 0.000000       0.000000 61.36286 1.790905 ?        ?        ?              ?        0.08 
1 1 1 4   19 12 o 69.06697 1.591919  666.9734       30.71866 69.84933      -156.9 704.4957       46.93673 638.8594       40.62840 70.90518 2.372664 67.53637 2.155946 3.368813       3.205875 0.15 
1 1 1 4   19 13 o 170.4874 2.067118  4067.055       98.46194 2.567860      132.4  3883.408       131.5551 4300.952       148.4659 166.4745 2.828455 175.1552 3.033842 -8.680710      4.147813 0.01 
1 1 1 4   19 14 o 63.97558 1.550011  572.3433       27.70511 39.47617      -94.8  536.9676       32.13023 674.8950       54.70570 61.92517 1.859208 69.33072 2.830153 -7.405544      3.386210 0.08 
1 1 1 4   19 15 o 25.94120 2.888536  95.54411       20.58060 18.40431      -67.3  78.47039       30.86189 109.2174       27.61822 23.13501 4.925817 27.63369 3.667701 -4.498686      6.141312 0.02 
1 1 1 4   19 16 o 84.97430 1.496646  1009.927       35.53182 59.35977      73.4   1055.365       48.34469 956.5487       52.39897 86.82359 1.992968 82.60098 2.272687 4.222610       3.022752 0.16 
1 1 1 4   19 17 o 70.39994 1.666787  693.6285       32.78409 96.43015      -82.2  691.1277       47.80688 695.8486       45.04379 70.15676 2.442717 70.41777 2.292562 -0.2610092     3.350031 0.23 
1 1 1 4   19 18 o 98.58450 1.570153  1360.464       43.24754 42.64439      99.1   1359.183       57.85231 1362.086       65.11176 98.45822 2.103090 98.51546 2.365616 -0.5723572E-01 3.165300 0.15 
1 1 1 4   19 19 o 60.81979 2.333125  520.5816       39.57197 22.94631      125.8  0.000000       0.000000 520.5816       39.57197 ?        ?        60.81979 2.333125 ?              ?        0.06 
1 1 1 4   19 20 o 39.64211 1.793953  220.9685       19.81763 35.59016      -144.9 214.2843       21.12440 270.0344       57.23369 39.01440 1.944102 43.01765 4.846289 -4.003254      5.221691 0.07 
1 1 1 4   19 21 f 42.99543 1.524067  259.6119       18.27889 23.14150      41.3   285.1277       23.66768 221.8962       28.77475 44.99951 1.886695 39.53490 2.619852 5.464607       3.228505 0.05 
1 1 1 4   19 22 o 13.43001 3.120327  26.73567       11.48416 5.127316      -97.7  36.23052       13.69422 4.231939       21.08242 15.64996 3.238766 10.40170 4.345593 5.248254       5.419759 0.00 
1 1 1 4   19 23 o 13.26633 4.041019  26.00730       16.32551 28.97010      79.7   14.87099       24.49336 34.90968       21.89934 12.32111 4.849216 15.25376 4.686807 -2.932649      6.743964 0.02 
1 1 1 4   19 24 o 15.58410 2.832320  35.94026       11.87793 30.99909      -133.5 41.22158       15.28560 27.89053       18.87130 16.54035 3.420696 13.67642 4.372545 2.863925       5.551604 0.03 
1 1 1 4   19 25 o 45.85379 2.036877  299.8890       26.02949 10.46704      -86.7  299.8890       26.02949 0.000000       0.000000 45.85379 2.036877 ?        ?        ?              ?        0.03 
1 1 1 4   19 26 o 40.13583 1.797961  229.6155       20.11034 11.02763      -113.4 259.7219       31.46104 208.8154       26.15031 42.18563 2.683208 37.92930 2.481317 4.256336       3.654660 0.03 
1 1 1 4   19 27 o 9.025884 3.503501  8.940722       12.64075 11.64702      23.7   10.31440       20.36306 8.079493       16.12354 10.60264 4.334317 9.547462 3.874029 1.055177       5.813295 0.01 
1 1 1 4   19 28 o 10.72677 3.916122  16.16312       15.26376 0.7202684     140.3  10.82047       22.06706 21.06421       21.13551 10.81492 4.475921 12.13739 4.574515 -1.322465      6.400004 0.00 
1 1 1 4   19 29 o 10.69982 4.415665  11.47933       21.39388 7.768799      130.1  0.000000       0.000000 11.47933       21.39388 ?        ?        10.69982 4.415665 ?              ?        0.00 
1 1 1 4   20 0  o 182.4733 4.259367  4671.175       217.1477 36.01716      175.3  4671.175       217.1477 0.000000       0.000000 182.4733 4.259367 ?        ?        ?              ?        0.24 
1 1 1 4   20 1  o 235.2519 2.611778  7743.857       171.6644 70.09413      99.5   7921.519       351.4110 7688.173       196.7357 237.3316 5.299671 234.3427 3.004837 2.988983       6.092254 0.53 
1 1 1 4   20 2  o 58.98134 1.272294  486.1655       20.96587 62.53294      -93.8  420.5204       40.78039 509.7504       24.44371 54.75261 2.673936 60.39146 1.448708 -5.638847      3.041166 0.14 
1 1 1 4   20 3  o 63.51324 1.272541  563.7548       22.58120 34.04588      37.8   609.7736       48.11148 550.7532       25.57294 65.95881 2.615937 62.77249 1.458144 3.186317       2.994881 0.08 
1 1 1 4   20 4  o 140.0774 1.767101  2743.329       69.15765 38.01917      168.7  2704.164       138.5060 2756.336       79.81979 138.8504 3.573316 140.3901 2.034995 -1.539658      4.112152 0.20 
1 1 1 4   20 5  o 61.75687 1.534864  533.1274       26.48293 105.8363      -0.1   469.6002       44.79685 567.2581       32.83521 57.85201 2.779654 63.66710 1.847879 -5.815083      3.337834 0.24 
1 1 1 4   20 6  o 99.74342 1.308380  1390.462       36.46104 25.52793      68.7   1398.232       58.70529 1385.582       46.52172 99.98356 2.101541 99.55299 1.672594 0.4305725      2.685898 0.10 
1 1 1 4   20 7  o 42.37590 1.240586  251.1825       14.67198 54.61135      -173.9 186.6178       29.15173 273.0854       16.97923 36.39080 2.890969 44.17999 1.377249 -7.789181      3.202267 0.09 
1 1 1 4   20 8  o 68.25745 1.151445  651.1207       21.95857 57.15624      -48.4  742.6943       36.73466 600.2075       27.39089 72.87741 1.804148 65.52511 1.496193 7.352303       2.343831 0.15 
1 1 1 4   20 9  o 63.08825 1.146272  556.2455       20.20444 8.025807      24.9   555.5170       31.65274 556.7465       26.24721 63.00124 1.800101 63.10724 1.488652 -0.1059990     2.335904 0.02 
1 1 1 4   20 10 o 33.44327 1.686093  156.7932       15.70354 14.89696      41.3   153.3577       16.88352 178.8262       42.75639 33.06301 1.834917 35.38970 4.420404 -2.326683      4.786114 0.02 
1 1 1 4   20 11 o 83.68266 1.943576  979.6417       45.44100 14.22298      -24.1  979.6417       45.44100 0.000000       0.000000 83.68266 1.943576 ?        ?        ?              ?        0.04 
1 1 1 4   20 12 o 122.1185 1.884054  2086.272       64.28143 40.31865      63.1   2025.909       76.86254 2226.734       117.2491 120.2978 2.286896 125.9251 3.335562 -5.627296      4.044238 0.16 
1 1 1 4   20 13 o 69.04958 1.432297  666.6606       27.63153 12.25363      -24.2  700.0293       36.53785 622.0825       42.23134 70.71055 1.851065 66.61587 2.272389 4.094681       2.930903 0.03 
1 1 1 4   20 14 o 136.8369 2.145211  2621.853       82.01326 30.29670      -47.4  2425.344       132.0265 2745.325       104.6539 131.2803 3.602978 139.9304 2.676903 -8.650116      4.488570 0.14 
1 1 1 4   20 15 o 58.79771 1.450442  483.5266       23.82712 29.11838      114.3  488.2196       30.18460 475.7673       38.81241 59.03312 1.832335 58.21579 2.391357 0.8173370      3.012647 0.06 
1 1 1 4   20 16 o 63.31253 1.451051  560.7663       25.66748 33.24056      -81.5  537.1010       32.28933 601.3916       42.30586 61.90501 1.869046 65.45276 2.317114 -3.547745      2.976970 0.08 
1 1 1 4   20 17 o 11.11615 3.147696  17.85327       10.21666 56.25647      4.4    24.50578       11.26193 -13.07613      24.28317 12.93604 3.146612 9.469577 4.284200 3.466463       5.315594 0.02 
1 1 1 4   20 18 o 66.33459 1.472231  616.1357       27.28518 43.42896      71.4   620.9376       35.40026 609.1079       42.82561 66.51299 1.906943 65.79856 2.333266 0.7144241      3.013397 0.13 
1 1 1 4   20 19 o 52.85046 1.663229  392.0816       24.52848 33.92274      -143.7 418.0377       34.38567 365.1905       34.99950 54.46308 2.264713 50.85456 2.470716 3.608524       3.351620 0.09 
1 1 1 4   20 20 o 67.96485 2.268418  651.7270       43.01395 37.63267      30.2   0.000000       0.000000 651.7270       43.01395 ?        ?        67.96485 2.268418 ?              ?        0.13 
1 1 1 4   20 21 o 24.20658 1.822254  82.89392       12.23356 11.46954      62.1   84.54047       14.69511 79.17638       22.08072 24.38218 2.180177 23.26426 3.505937 1.117914       4.128531 0.01 
1 1 1 4   20 22 o 46.49949 1.482134  304.1873       19.23053 23.25298      132.9  348.8936       25.48530 245.0750       29.30522 49.71047 1.838144 41.44201 2.543256 8.268459       3.137981 0.06 
1 1 1 4   20 23 o 17.36951 2.519517  43.92587       11.87039 21.01397      -77.0  48.40020       14.14415 33.26732       21.83038 18.14243 2.887076 14.84463 4.697922 3.297792       5.514134 0.02 
1 1 1 4   20 24 o 19.06783 2.367792  52.78141       12.34317 3.074824      26.8   50.74057       14.90571 57.23431       22.01759 18.48995 2.987201 19.17529 4.224049 -0.6853390     5.173583 0.00 
1 1 1 4   20 25 f 28.57858 1.751733  116.4179       13.91964 10.22833      179.1  126.5522       18.29866 102.5001       21.44407 29.62279 2.227280 26.31985 2.967860 3.302942       3.710656 0.02 
1 1 1 4   20 26 o 24.52580 2.188776  87.31962       14.84062 23.69510      -35.6  82.49990       22.59928 90.97392       19.67822 23.11211 3.618437 24.69377 2.907938 -1.581663      4.642111 0.04 
1 1 1 4   20 27 o 31.96375 2.226130  148.7883       19.75587 15.26808      152.0  142.0068       27.75105 155.7568       28.13087 30.49108 3.310660 32.04471 3.184151 -1.553635      4.593396 0.04 
1 1 1 4   20 28 o 7.313224 3.480307  -19.53644      19.49619 25.05296      -61.4  0.000000       0.000000 -19.53644      19.49619 ?        ?        7.313224 3.480307 ?              ?        0.01 
1 1 1 4   20 29 o 14.31611 4.848984  35.38711       23.08526 10.19782      143.2  0.000000       0.000000 35.38711       23.08526 ?        ?        14.31611 4.848984 ?              ?        0.01 
1 1 1 4   21 0  o 148.2065 1.827808  3071.405       75.68476 32.26281      -68.6  3151.038       154.5326 3046.275       86.80897 149.8918 3.690044 147.5755 2.105424 2.316269       4.248439 0.19 
1 1 1 4   21 1  o 24.71572 1.491501  85.70066       10.25137 59.27279      33.4   107.3072       22.88029 80.27393       11.46670 27.51435 3.026310 23.89888 1.729006 3.615477       3.485400 0.06 
1 1 1 4   21 2  o 53.45293 1.373482  399.6236       20.49489 34.40090      -164.3 411.1627       38.61534 395.0984       24.18185 54.13974 2.560147 53.13595 1.630815 1.003796       3.035442 0.07 
1 1 1 4   21 3  o 111.5265 1.542696  1738.784       48.06948 50.85335      -39.2  1921.178       103.9726 1689.198       54.21112 117.0522 3.182231 109.9128 1.765345 7.139404       3.639098 0.22 
1 1 1 4   21 4  o 131.3324 1.696740  2411.620       62.25843 50.57177      169.8  2467.358       128.1981 2394.417       71.22106 132.6114 3.463075 130.8448 1.948235 1.766602       3.973475 0.25 
1 1 1 4   21 5  o 55.13212 1.176865  424.7979       18.12768 57.27100      -144.9 405.9968       31.48537 434.1205       22.17111 53.83172 2.097450 55.70985 1.425613 -1.878132      2.536073 0.12 
1 1 1 4   21 6  o 80.63869 1.430755  908.9952       32.23440 43.49956      94.1   886.4077       46.29498 930.2507       44.90925 79.57315 2.084157 81.55128 1.971034 -1.978134      2.868569 0.14 
1 1 1 4   21 7  o 101.5424 1.329487  1441.249       37.71747 59.72102      -96.6  1424.891       60.17232 1451.836       48.40782 100.9164 2.134146 101.8951 1.700401 -0.9787064     2.728726 0.24 
1 1 1 4   21 8  o 121.1792 1.617728  2053.261       54.77020 78.51672      -18.1  2051.039       108.5397 2054.020       63.43933 120.9042 3.216046 121.1822 1.873738 -0.2779694     3.722075 0.34 
1 1 1 4   21 9  o 160.9780 2.296878  3627.285       103.3036 83.73637      146.1  3562.852       122.5953 3785.065       191.8433 159.4726 2.751546 164.0088 4.190100 -4.536240      5.012778 0.43 
1 1 1 4   21 10 o 122.2527 1.469270  2089.668       50.18462 20.83114      63.5   2205.635       81.91883 2020.000       63.49411 125.5152 2.336020 120.1630 1.891263 5.352280       3.005639 0.09 
1 1 1 4   21 11 o 74.29433 1.213925  771.5636       25.19755 11.40350      89.5   765.6807       38.74585 775.8751       33.16983 73.95377 1.876744 74.48426 1.593925 -0.5304871     2.462269 0.03 
1 1 1 4   21 12 o 34.36813 1.558558  165.5346       14.92650 100.5253      93.1   163.2511       17.75601 171.0363       27.56068 34.10544 1.870583 34.80651 2.859309 -0.7010727     3.416830 0.12 
1 1 1 4   21 13 o 70.19563 2.047142  690.4910       40.10556 60.17894      -103.7 789.8602       61.15446 615.5027       53.12502 74.96339 2.925518 66.16680 2.880647 8.796585       4.105700 0.15 
1 1 1 4   21 14 o 98.51392 1.714770  1358.125       47.19698 45.75516      138.1  1341.535       56.95676 1394.478       84.31441 97.86953 2.082989 99.59212 3.033700 -1.722595      3.679970 0.16 
1 1 1 4   21 15 f 121.1278 1.707311  2053.840       57.77865 33.14529      -26.9  2017.474       77.37598 2099.675       86.86796 119.9480 2.308885 122.3183 2.541893 -2.370308      3.433973 0.15 
1 1 1 4   21 16 o 45.13152 1.507922  285.4103       18.98713 34.68885      12.8   279.4306       23.11424 297.8170       33.29416 44.62015 1.858187 45.96664 2.603113 -1.346493      3.198289 0.06 
1 1 1 4   21 17 o 35.51428 1.805827  177.2731       17.85921 57.76143      -166.4 170.9071       18.79569 236.4233       57.29330 34.85279 1.937863 40.23898 5.219026 -5.386181      5.567185 0.09 
1 1 1 4   21 18 o 18.70054 2.122368  49.78162       10.89295 40.82438      40.5   42.23399       12.24699 78.36440       23.83288 17.10877 2.647553 23.16270 3.815525 -6.053930      4.644111 0.04 
1 1 1 4   21 19 o 37.57431 1.534175  198.3531       16.07173 13.77792      106.3  192.5600       19.71268 209.8381       27.75581 36.96159 1.915439 38.44873 2.599087 -1.487137      3.228647 0.03 
1 1 1 4   21 20 o 58.04534 1.623028  473.6707       26.29527 14.69143      -81.9  487.3605       38.18224 461.3204       36.26596 58.68177 2.333535 57.10772 2.277537 1.574051       3.260761 0.05 
1 1 1 4   21 21 o 20.80547 1.991168  61.65424       11.43328 4.270967      -60.4  68.68824       13.59852 44.68962       21.11849 21.91428 2.253088 17.12641 4.392677 4.787874       4.936802 0.01 
1 1 1 4   21 22 o 23.23388 1.828926  76.73206       11.77647 18.87008      -147.3 77.13569       14.24328 75.85992       20.93658 23.20053 2.224584 22.63040 3.417747 0.5701294      4.077961 0.03 
1 1 1 4   21 23 o 35.39199 1.551540  177.1517       15.30461 16.00764      -165.3 179.2276       19.39835 173.7291       24.90828 35.46876 1.965209 34.67189 2.590030 0.7968750      3.251200 0.04 
1 1 1 4   21 24 o 41.79187 1.612941  247.6660       18.79771 20.52024      114.1  248.6477       22.81346 245.5900       33.17478 41.72662 1.962391 40.93369 2.919965 0.7929268      3.518121 0.06 
1 1 1 4   21 25 o 27.51086 2.133485  109.4071       16.27044 9.956909      -27.0  117.8870       21.50891 98.06413       24.87643 28.25237 2.760076 25.25818 3.629210 2.994192       4.559516 0.02 
1 1 1 4   21 26 o 7.598172 3.186843  2.764286       11.40582 17.23398      172.2  -2.641143      16.92039 7.266044       15.44139 8.256692 3.667311 9.242940 3.775923 -0.9862480     5.263722 0.01 
1 1 1 4   21 27 o 37.52147 2.988802  212.7428       31.07320 25.09194      1.0    0.000000       0.000000 212.7428       31.07320 ?        ?        37.52147 2.988802 ?              ?        0.07 
1 1 1 4   22 0  o 67.99008 1.301736  646.1344       24.72745 30.58881      -34.6  697.6207       50.62961 630.0060       28.33701 70.54122 2.573233 67.12943 1.510881 3.411789       2.984006 0.09 
1 1 1 4   22 1  o 126.8712 1.661194  2250.702       58.88359 90.35063      27.7   2400.518       123.7042 2206.813       66.95551 130.7870 3.388246 125.6091 1.907894 5.177834       3.888479 0.44 
1 1 1 4   22 2  o 32.00887 1.355813  143.4746       12.09752 43.52139      -175.7 220.3817       27.97344 125.7821       13.41707 39.59361 2.542207 29.95022 1.609329 9.643391       3.008780 0.06 
1 1 1 4   22 3  o 39.06901 2.748486  214.8435       29.80964 55.90979      -154.0 214.8435       29.80964 0.000000       0.000000 39.06901 2.748486 ?        ?        ?              ?        0.09 
1 1 1 4   22 4  o 75.67477 1.335319  800.4970       28.23236 79.96925      67.8   846.3879       59.21934 786.9989       32.11714 77.68726 2.732623 75.02649 1.532186 2.660774       3.132862 0.25 
1 1 1 4   22 5  o 88.05401 1.401864  1083.914       34.48783 50.09061      -83.5  1232.151       75.60727 1044.967       38.75448 93.72752 2.890714 86.44783 1.604564 7.279686       3.306184 0.19 
1 1 1 4   22 6  o 88.60939 1.412721  1097.665       34.97412 33.22309      -105.0 1073.645       71.13802 1105.322       40.16321 87.47843 2.914720 88.90745 1.616886 -1.429016      3.333153 0.12 
1 1 1 4   22 7  o 81.94453 1.780882  939.2197       40.77236 15.36907      62.1   935.7309       48.68601 947.4121       74.60555 81.74216 2.133628 82.11629 3.258322 -0.3741379     3.894744 0.05 
1 1 1 4   22 8  o 41.43224 1.215953  240.1591       14.06034 86.41655      73.1   254.3942       26.21596 234.4110       16.65897 42.57343 2.211606 40.91948 1.459498 1.653954       2.649780 0.13 
1 1 1 4   22 9  o 150.0034 1.671075  3147.188       70.03384 59.51711      150.1  3007.052       106.8803 3252.629       92.70997 146.4946 2.611350 152.4295 2.176940 -5.934906      3.399738 0.32 
1 1 1 4   22 10 o 70.04257 1.335484  685.9256       26.13435 19.74965      39.9   635.9368       48.96395 705.8400       30.90465 67.31091 2.608573 71.04113 1.557052 -3.730217      3.037938 0.05 
1 1 1 4   22 11 o 49.09393 1.428685  337.3421       19.57550 34.06284      -126.0 501.1105       45.28807 299.7142       21.70818 59.71512 2.721648 46.25442 1.682611 13.46070       3.199773 0.06 
1 1 1 4   22 12 o 91.65186 1.311167  1174.634       33.57455 41.05351      -53.4  1231.631       53.17179 1136.840       43.29806 93.78304 2.029299 90.13257 1.719396 3.650475       2.659770 0.14 
1 1 1 4   22 13 o 133.2058 1.785202  2483.787       66.43870 29.65351      128.2  2557.269       92.69180 2406.147       95.27863 135.0386 2.456815 130.9566 2.604097 4.082001       3.580120 0.15 
1 1 1 4   22 14 o 59.96269 1.442244  503.0664       24.16188 31.81353      20.6   497.0709       30.41081 513.3301       39.78946 59.54792 1.830064 60.44622 2.360608 -0.8983040     2.986906 0.08 
1 1 1 4   22 15 o 27.13230 1.793252  103.5845       13.51751 30.84433      -106.7 105.9561       14.97844 93.17524       31.38029 27.42255 1.968092 25.20702 4.626220 2.215534       5.027455 0.03 
1 1 1 4   22 16 o 27.87345 1.953598  109.5335       15.11743 41.48372      141.5  116.1739       15.81155 38.84370       51.58865 28.70596 1.983675 18.69538 7.123649 10.01057       7.394683 0.06 
1 1 1 4   22 17 o 37.14374 1.539190  193.7233       15.93847 28.05280      -100.8 189.9689       19.11189 202.2981       28.88286 36.73674 1.868187 37.74911 2.757584 -1.012371      3.330825 0.06 
1 1 1 4   22 18 o 18.11011 2.165049  46.83583       10.73790 49.66111      -74.9  48.16891       12.29549 42.55153       22.04240 18.31201 2.465864 16.85967 4.567265 1.452339       5.190413 0.05 
1 1 1 4   22 19 f 28.53058 2.382125  115.8667       18.81517 42.81474      75.1   114.8506       30.10134 116.5183       24.10421 27.95617 3.964972 28.43537 3.083338 -0.4791927     5.022747 0.07 
1 1 1 4   22 20 o 24.97629 1.823179  88.37284       12.63474 20.33555      -96.9  95.42620       15.04273 71.47827       23.28104 25.90269 2.096503 21.86954 3.955816 4.033155       4.477031 0.03 
1 1 1 4   22 21 o 36.18361 2.574989  187.8737       25.86133 6.705059      -155.8 0.000000       0.000000 187.8737       25.86133 ?        ?        36.18361 2.574989 ?              ?        0.02 
1 1 1 4   22 22 o 43.62444 1.476796  268.6723       17.97358 26.29234      21.8   272.5783       22.82888 262.3028       29.15195 43.80293 1.869695 42.71179 2.453239 1.091137       3.084500 0.08 
1 1 1 4   22 23 o 6.144454 2.744950  -3.371708      9.621704 26.30349      -170.9 -2.461437      10.01815 -14.19495      34.54463 6.417496 2.837579 10.91475 5.003863 -4.497256      5.752434 0.01 
1 1 1 4   22 24 o 8.598648 3.222806  8.833765       10.45885 17.98868      48.8   10.67342       13.82972 6.375889       15.98545 9.596397 3.680489 9.292960 3.824145 0.3034372      5.307549 0.01 
1 1 1 4   22 25 o 9.957537 3.383017  14.43522       11.23750 15.74249      -107.2 18.59876       15.94395 10.32527       15.84101 11.29164 4.017832 9.802009 3.886595 1.489628       5.590044 0.01 
1 1 1 4   22 26 o 12.01014 4.438388  21.57984       19.70275 3.675549      80.4   0.000000       0.000000 21.57984       19.70275 ?        ?        12.01014 4.438388 ?              ?        0.00 
1 1 1 4   22 27 o 17.70423 4.518358  54.08327       22.42117 6.218145      94.5   0.000000       0.000000 54.08327       22.42117 ?        ?        17.70423 4.518358 ?              ?        0.01 
1 1 1 4   22 28 o 14.14184 4.788072  35.06246       22.50879 11.53266      -124.6 0.000000       0.000000 35.06246       22.50879 ?        ?        14.14184 4.788072 ?              ?        0.01 
1 1 1 4   23 0  o 73.57236 1.550639  756.8789       31.87398 34.79023      172.0  0.000000       0.000000 756.8789       31.87398 ?        ?        73.57236 1.550639 ?              ?        0.12 
1 1 1 4   23 1  o 104.5642 1.500913  1528.755       43.84795 20.49729      -98.8  1645.415       91.99895 1494.465       49.87749 108.2867 3.043885 103.3698 1.727031 4.916855       3.499696 0.10 
1 1 1 4   23 2  o 28.10258 1.493776  110.7348       11.68637 30.23614      116.3  88.42004       24.30409 117.4457       13.32830 24.83934 3.607504 28.93221 1.655768 -4.092875      3.969339 0.04 
1 1 1 4   23 3  o 94.88100 1.443093  1258.658       38.25467 49.60890      130.0  1430.571       82.87498 1212.110       43.12373 100.9761 2.940740 93.09741 1.657937 7.878731       3.375901 0.20 
1 1 1 4   23 4  o 128.1521 1.682547  2296.916       60.24263 20.62630      -22.4  2289.754       120.9995 2299.276       69.46407 127.6766 3.395058 128.1931 1.939478 -0.5165100     3.909986 0.11 
1 1 1 4   23 5  o 32.64671 1.426453  149.3018       12.97951 28.15863      68.1   207.5866       29.46781 135.2722       14.45750 38.38707 2.766140 31.05466 1.672479 7.332413       3.232447 0.04 
1 1 1 4   23 6  o 26.26321 3.089097  98.08367       22.23385 46.65316      -47.5  102.4183       26.65572 88.17178       40.30825 26.75303 3.662235 24.45098 5.956310 2.302052       6.992109 0.05 
1 1 1 4   23 7  o 47.93108 1.597004  321.6732       21.35636 9.621300      -76.4  301.7357       37.87605 330.9664       25.85897 46.28892 2.943968 48.59571 1.908304 -2.306789      3.508358 0.02 
1 1 1 4   23 8  o 37.57558 1.286831  197.6320       13.48953 15.63048      153.7  183.9205       26.45830 202.4481       15.68061 36.12700 2.639529 38.01922 1.479034 -1.892220      3.025666 0.02 
1 1 1 4   23 9  o 92.89328 1.337833  1206.605       34.72139 52.86320      148.6  1266.366       59.00274 1174.946       42.94447 95.08611 2.220978 91.64147 1.677275 3.444641       2.783163 0.19 
1 1 1 4   23 10 o 77.92921 1.412053  849.3558       30.74413 51.83311      -47.3  751.6658       61.10358 882.4698       35.57522 73.10052 2.998183 79.42039 1.603263 -6.319870      3.399934 0.16 
1 1 1 4   23 11 o 79.58127 1.629555  886.2112       36.23188 30.26470      -117.3 0.000000       0.000000 886.2112       36.23188 ?        ?        79.58127 1.629555 ?              ?        0.09 
1 1 1 4   23 12 o 31.84295 1.440584  142.1448       12.78310 54.24029      41.8   113.1891       24.21413 153.3328       15.05144 28.19838 3.125950 33.05889 1.634662 -4.860508      3.527560 0.07 
1 1 1 4   23 13 o 31.09462 1.415606  135.5687       12.26586 47.01287      -159.3 151.2673       18.64190 123.5836       16.28842 32.78722 2.045234 29.63041 1.978914 3.156815       2.845889 0.06 
1 1 1 4   23 14 o 87.34621 1.996212  1069.966       48.71487 25.31897      86.4   1069.966       48.71487 0.000000       0.000000 87.34621 1.996212 ?        ?        ?              ?        0.10 
1 1 1 4   23 15 o 35.78033 1.769771  179.9615       17.63691 8.522769      99.9   176.5972       18.57877 210.6421       56.10451 35.42876 1.883709 37.79887 5.471575 -2.370110      5.786752 0.02 
1 1 1 4   23 16 o 71.51182 1.730427  717.6774       34.57339 47.85791      -87.4  764.7617       38.65886 529.5654       77.27145 73.76707 1.877279 60.43275 4.611349 13.33431       4.978827 0.19 
1 1 1 4   23 17 o 40.29430 1.565627  228.1770       17.59201 36.48322      91.7   243.4856       20.69633 188.3175       33.39584 41.58932 1.785309 36.20162 3.339436 5.387703       3.786709 0.09 
1 1 1 4   23 18 o 36.62972 2.040128  189.7343       20.79614 24.92883      -51.9  174.9304       31.90007 200.6761       27.42497 34.81747 3.319443 37.52597 2.632493 -2.708500      4.236593 0.06 
1 1 1 4   23 19 o 33.50934 1.548812  158.2149       14.46103 18.95439      16.8   159.6850       17.48608 155.0338       25.72226 33.59952 1.870103 32.84350 2.830763 0.7560234      3.392713 0.04 
1 1 1 4   23 20 o 30.63798 1.592083  132.6122       13.58139 17.76974      -158.1 125.0241       16.33970 149.5712       24.42742 29.65387 1.983612 32.20331 2.741003 -2.549437      3.383461 0.04 
1 1 1 4   23 21 o 29.41630 1.631427  122.6366       13.35556 3.144829      -98.3  119.6680       16.18847 128.9633       23.63287 28.94863 2.014114 29.72963 2.881302 -0.7809982     3.515474 0.01 
1 1 1 4   23 22 o 15.19309 2.726347  34.38432       11.14757 16.23246      85.8   36.22002       11.64128 14.10901       38.68859 15.58678 2.774947 13.70249 5.814399 1.884290       6.442636 0.02 
1 1 1 4   23 23 o 27.61588 1.825909  109.2155       14.00892 9.801381      78.4   115.3280       19.46840 102.6521       20.17363 28.08352 2.507589 26.34832 2.782414 1.735199       3.745642 0.02 
1 1 1 4   23 24 o 16.95841 2.461435  42.74458       11.32191 8.134342      65.2   48.85064       15.51294 35.78504       16.56165 17.79146 3.240180 14.88933 3.925945 2.902127       5.090364 0.01 
1 1 1 4   23 26 o 8.208523 3.715959  -4.907980      18.30214 18.51581      44.2   0.000000       0.000000 -4.907980      18.30214 ?        ?        8.208523 3.715959 ?              ?        0.01 
1 1 1 4   23 27 o 25.54076 3.622297  104.8054       25.12387 17.32868      -107.4 0.000000       0.000000 104.8054       25.12387 ?        ?        25.54076 3.622297 ?              ?        0.04 
1 1 1 4   24 0  o 23.80122 1.617803  79.59805       10.69416 32.34356      -19.0  107.0971       21.09253 70.08322       12.40709 27.49987 2.783574 22.28700 2.014263 5.212873       3.435919 0.03 
1 1 1 4   24 1  o 34.92521 1.404368  170.8283       13.67553 35.90776      -74.9  172.7533       28.29611 170.2417       15.62107 34.97563 2.922365 34.85130 1.608622 0.1243324      3.335848 0.05 
1 1 1 4   24 2  o 72.51898 1.551359  735.4948       31.43220 18.03429      32.5   0.000000       0.000000 735.4948       31.43220 ?        ?        72.51898 1.551359 ?              ?        0.06 
1 1 1 4   24 3  o 100.8666 1.496479  1422.805       42.17243 30.11597      -38.6  1571.509       89.39957 1380.243       47.82847 105.7869 3.027887 99.32890 1.723455 6.458031       3.484020 0.13 
1 1 1 4   24 4  o 31.48410 2.687126  139.9684       23.41116 49.19713      -20.9  159.0415       28.21884 97.85406       41.93178 33.52831 3.045626 25.74028 5.949827 7.788029       6.684031 0.07 
1 1 1 4   24 5  o 88.19194 1.421586  1087.649       35.02779 58.55441      177.0  1261.561       76.91229 1042.138       39.34494 94.78121 2.907881 86.31291 1.631557 8.468300       3.334330 0.21 
1 1 1 4   24 6  o 107.3771 1.722693  1613.234       51.68093 22.76602      10.3   1695.449       96.62074 1580.286       61.16628 109.8291 3.152037 106.2383 2.060724 3.590805       3.765889 0.10 
1 1 1 4   24 7  o 40.30161 1.352352  227.3862       15.20573 18.12641      -92.8  220.9546       32.54897 229.1817       17.19774 39.56226 2.966327 40.44882 1.524518 -0.8865585     3.335154 0.03 
1 1 1 4   24 8  o 63.39393 1.330852  562.0142       23.57156 18.48595      35.5   654.4611       52.69797 538.8918       26.35501 68.23090 2.770167 62.06593 1.519844 6.164974       3.159707 0.05 
1 1 1 4   24 9  o 100.6852 1.515112  1418.307       42.62075 41.77722      -21.5  1476.405       89.39835 1401.217       48.48565 102.4271 3.127611 100.0532 1.734489 2.373955       3.576367 0.17 
1 1 1 4   24 10 o 85.84573 1.335621  1030.778       32.03413 16.36234      -129.8 995.2710       52.21285 1052.212       40.56638 84.23179 2.220596 86.70244 1.674650 -2.470650      2.781276 0.06 
1 1 1 4   24 11 o 38.86378 1.413034  211.6111       15.31739 11.32295      115.4  199.4471       28.04582 216.7819       18.28542 37.58184 2.688799 39.31402 1.668535 -1.732185      3.164434 0.02 
1 1 1 4   24 12 o 28.02963 1.458178  110.2633       11.38002 29.45379      -112.9 125.5850       22.17158 104.7831       13.25992 29.76454 2.695349 27.29386 1.748051 2.470684       3.212568 0.04 
1 1 1 4   24 13 o 50.70952 1.571390  360.5422       22.23616 3.185262      -9.6   326.3712       38.19032 378.0680       27.35033 48.03638 2.858516 51.88662 1.889829 -3.850235      3.426743 0.01 
1 1 1 4   24 14 o 71.26278 1.393609  711.2932       27.74689 13.58021      -96.6  804.3339       40.16222 626.3329       38.37859 75.67133 1.901164 66.73635 2.060803 8.934982       2.803807 0.05 
1 1 1 4   24 15 o 31.24983 1.254008  136.9929       10.92637 11.65677      121.9  150.9373       17.24897 127.6478       14.12071 32.71964 1.894986 30.11131 1.685203 2.608334       2.535918 0.02 
1 1 1 4   24 16 o 32.27673 1.576107  146.5848       14.17003 20.69787      16.6   153.7250       16.89438 129.6444       26.02255 33.01324 1.838921 30.01839 3.149635 2.994844       3.647167 0.04 
1 1 1 4   24 17 o 24.83389 2.613020  88.44290       17.85868 16.09508      -61.7  107.0971       26.64087 73.21935       24.06680 27.06181 3.613802 22.16753 4.034471 4.894276       5.416320 0.03 
1 1 1 4   24 18 o 13.67756 2.681205  27.54026       9.879453 32.08300      159.8  27.54026       9.879453 0.000000       0.000000 13.67756 2.681205 ?        ?        ?              ?        0.03 
1 1 1 4   24 19 o 10.25874 2.969660  15.50356       8.997156 8.454351      -147.7 16.58094       9.178230 -10.99617      45.51915 10.58005 2.979154 13.09956 5.901618 -2.519504      6.610934 0.01 
1 1 1 4   24 20 o 18.86413 2.022242  51.15449       10.49197 20.26197      32.9   48.08683       12.27569 59.46976       20.21066 18.15289 2.485622 19.73022 3.804276 -1.577332      4.544319 0.03 
1 1 1 4   24 21 o 7.216390 2.960148  3.135486       9.538789 18.49402      -164.5 2.449974       9.861300 13.10450       37.60563 7.182505 2.984067 13.46483 5.723729 -6.282322      6.454900 0.01 
1 1 1 4   24 22 o 32.95904 1.532494  154.3349       14.07322 11.58308      -30.9  150.9599       18.19736 159.3573       22.19893 32.39679 2.020519 33.08649 2.418131 -0.6897049     3.151167 0.03 
1 1 1 4   24 23 o 14.04391 2.675837  29.86926       10.11602 6.643742      173.2  36.20829       13.11293 20.55090       15.89857 15.28712 3.174126 11.65821 4.022088 3.628909       5.123696 0.01 
1 1 1 4   24 24 o 16.65104 3.482991  44.00610       15.68170 9.914079      -92.4  0.000000       0.000000 44.00610       15.68170 ?        ?        16.65104 3.482991 ?              ?        0.01 
1 1 1 4   24 25 o 15.59127 4.388593  41.80377       19.92084 23.04735      93.5   0.000000       0.000000 41.80377       19.92084 ?        ?        15.59127 4.388593 ?              ?        0.03 
1 1 1 4   24 26 o 21.89059 3.779484  78.50859       22.28006 18.41450      -37.7  0.000000       0.000000 78.50859       22.28006 ?        ?        21.89059 3.779484 ?              ?        0.03 
1 1 1 4   25 0  o 91.63835 1.441590  1174.467       36.90879 41.93401      128.2  1205.033       72.84592 1163.911       42.81065 92.62897 2.818078 91.20657 1.680022 1.422394       3.280859 0.17 
1 1 1 4   25 1  o 97.69520 1.477857  1334.941       40.33818 27.49540      143.6  1517.464       85.98281 1283.432       45.67677 103.9253 2.964309 95.77217 1.707046 8.153137       3.420692 0.12 
1 1 1 4   25 2  o 51.09038 1.336457  365.2576       19.06039 16.51655      -20.5  380.0343       37.85800 360.2401       22.06033 51.99136 2.614640 50.72239 1.558536 1.268970       3.043908 0.04 
1 1 1 4   25 3  o 37.34041 4.553452  199.9477       46.52277 28.52120      -39.4  0.000000       0.000000 199.9477       46.52277 ?        ?        37.34041 4.553452 ?              ?        0.05 
1 1 1 4   25 4  o 120.8362 1.854056  2043.986       62.59370 21.83206      -19.9  2410.067       125.1463 1921.852       72.28490 130.8400 3.426421 117.1194 2.209062 13.72059       4.076802 0.12 
1 1 1 4   25 5  o 69.07590 1.362451  667.3378       26.29410 18.51379      106.1  660.9541       53.65674 669.3552       30.16422 68.55730 2.807239 69.16751 1.560914 -0.6102142     3.212016 0.06 
1 1 1 4   25 6  f 84.35580 1.421063  995.4049       33.49185 31.84990      165.0  1066.006       70.66443 974.9508       38.03522 87.06031 2.909245 83.46667 1.631030 3.593643       3.335261 0.12 
1 1 1 4   25 7  o 45.02281 1.347151  283.7847       16.92664 10.07269      142.3  298.1073       37.68536 280.1649       18.94520 45.96127 2.950323 44.72131 1.518463 1.239956       3.318152 0.02 
1 1 1 4   25 8  o 23.89113 2.617531  81.08672       17.18619 33.61525      37.7   0.000000       0.000000 81.08672       17.18619 ?        ?        23.89113 2.617531 ?              ?        0.04 
1 1 1 4   25 9  o 18.03838 1.892379  46.08539       9.395287 30.38363      -170.6 13.82637       24.28318 51.76457       10.18880 12.44053 4.848293 19.12368 1.933485 -6.683151      5.219608 0.03 
1 1 1 4   25 10 o 105.8462 1.576626  1568.649       46.62454 9.541622      121.2  1652.290       97.04842 1543.551       53.16152 108.1952 3.214040 104.9573 1.812900 3.237892       3.690076 0.05 
1 1 1 4   25 11 o 80.00620 1.454521  896.2014       32.51280 53.29568      -177.5 903.2975       66.81145 893.9995       37.21681 79.97711 2.995315 79.87963 1.667602 0.9748077E-01  3.428236 0.21 
1 1 1 4   25 12 o 34.22865 2.440180  165.7182       23.18273 32.16733      30.8   158.9273       25.43862 198.9928       56.31007 33.46078 2.745230 36.62100 5.688063 -3.160221      6.315881 0.06 
1 1 1 4   25 13 o 70.51427 1.465601  696.8986       28.87378 20.18935      44.6   696.7788       41.92136 697.0067       39.82652 70.34638 2.135432 70.38519 2.027370 -0.3880310E-01 2.944538 0.09 
1 1 1 4   25 14 o 48.07227 1.252762  323.9643       16.81140 11.61987      -76.4  347.3814       27.87598 310.5792       21.07531 49.64464 2.013953 47.01444 1.606832 2.630203       2.576416 0.04 
1 1 1 4   25 15 o 11.97599 1.979103  20.72451       6.390924 18.92649      -107.2 -0.1447950     20.87527 22.88281       6.713269 9.838258 4.225287 12.59953 1.971682 -2.761269      4.662680 0.02 
1 1 1 4   25 16 o 11.49034 2.003808  19.15508       6.199009 25.26011      -170.8 16.76925       21.22510 19.37757       6.481608 12.14405 4.582623 11.54273 2.086632 0.6013212      5.035322 0.02 
1 1 1 4   25 17 o 36.27810 1.206578  184.8645       12.21254 15.56332      29.1   197.6641       18.95286 175.7769       15.96997 37.38604 1.819957 35.29527 1.623836 2.090775       2.439075 0.04 
1 1 1 4   25 18 o 55.44918 1.224359  431.8991       18.96770 11.36268      -157.1 360.2692       26.29493 509.6031       27.38714 50.42397 1.869721 60.08009 1.633083 -9.656113      2.482502 0.05 
1 1 1 4   25 19 o 29.32532 1.633162  121.9741       13.32797 18.56243      -28.7  140.6704       16.38992 85.47636       22.89986 31.42579 1.875252 23.84153 3.545617 7.584259       4.010981 0.04 
1 1 1 4   25 20 o 19.48107 2.265494  55.17098       12.10091 15.61470      120.2  55.17098       12.10091 0.000000       0.000000 19.48107 2.265494 ?        ?        ?              ?        0.03 
1 1 1 4   25 21 o 10.38115 2.770795  16.35673       8.186139 11.90202      -165.8 12.79638       9.873209 24.18771       14.64266 9.452834 3.171060 12.47397 3.832352 -3.021134      4.974187 0.01 
1 1 1 4   25 22 o 23.13725 1.918233  77.39307       12.28871 4.006224      -10.4  85.03983       16.67228 68.29712       18.18363 23.97399 2.527079 21.11993 3.180175 2.854067       4.061975 0.01 
1 1 1 4   25 23 o 13.56025 3.637554  29.69389       14.06507 15.61981      36.1   0.000000       0.000000 29.69389       14.06507 ?        ?        13.56025 3.637554 ?              ?        0.02 
1 1 1 4   25 24 o 28.07558 2.998310  121.0190       23.15524 12.52327      -56.3  0.000000       0.000000 121.0190       23.15524 ?        ?        28.07558 2.998310 ?              ?        0.03 
1 1 1 4   25 25 o 16.37187 4.169895  46.15793       19.12309 18.89915      105.7  0.000000       0.000000 46.15793       19.12309 ?        ?        16.37187 4.169895 ?              ?        0.03 
1 1 1 4   26 0  o 76.24369 1.382019  813.1505       29.43938 18.22058      43.9   901.3878       58.85663 783.7086       33.99794 80.09013 2.633884 74.83141 1.626140 5.258720       3.095428 0.07 
1 1 1 4   26 1  o 32.36144 2.380189  147.6671       21.36983 33.74137      -167.2 144.2793       24.77482 157.5137       42.23701 31.92772 2.805867 33.00452 4.714247 -1.076794      5.486074 0.05 
1 1 1 4   26 2  o 57.52879 1.347691  462.9355       21.66139 26.15513      -43.5  544.8431       44.07041 436.8440       24.87334 62.25608 2.539023 55.84673 1.595773 6.409348       2.998855 0.07 
1 1 1 4   26 3  o 110.3833 1.573041  1705.234       48.51255 46.90290      -141.2 1903.227       103.4238 1649.383       54.93045 116.2425 3.187534 108.5281 1.811591 7.714409       3.666365 0.24 
1 1 1 4   26 4  o 107.7710 1.562153  1625.497       47.03662 34.47372      -43.5  1841.734       101.9020 1566.951       53.02320 114.3373 3.193077 105.7812 1.794100 8.556068       3.662585 0.17 
1 1 1 4   26 5  o 57.49574 1.552378  462.9987       24.91416 49.23544      74.2   0.000000       0.000000 462.9987       24.91416 ?        ?        57.49574 1.552378 ?              ?        0.14 
1 1 1 4   26 6  o 87.70048 1.443049  1076.296       35.35850 15.14719      -112.5 1264.235       78.23719 1028.057       39.63742 94.74377 2.959270 85.68929 1.655648 9.054482       3.390936 0.06 
1 1 1 4   26 7  o 110.1195 1.592395  1697.858       48.99207 46.10342      -126.1 1836.196       103.7350 1658.143       55.58134 114.0586 3.258606 108.7844 1.828738 5.274231       3.736682 0.26 
1 1 1 4   26 8  o 63.47393 1.350303  563.8307       23.94625 23.47640      -104.5 618.1764       52.00256 549.2060       26.97656 66.20588 2.817810 62.62833 1.541718 3.577549       3.212000 0.08 
1 1 1 4   26 9  o 37.82394 1.425133  200.5851       15.03334 22.12353      -166.8 219.6178       33.64729 195.8381       16.80383 39.32655 3.087069 37.35369 1.613949 1.972851       3.483508 0.04 
1 1 1 4   26 10 o 67.59801 1.479290  640.1193       27.93817 32.97766      46.8   675.6589       54.43229 627.4081       32.55323 69.13909 2.823820 66.86470 1.744044 2.274391       3.318983 0.12 
1 1 1 4   26 11 o 18.38894 4.393151  50.47932       22.26073 7.716038      90.7   58.38014       24.54241 13.81682       52.86790 19.76337 4.540334 16.47984 6.882964 3.283535       8.245594 0.01 
1 1 1 4   26 12 o 51.43459 1.409039  371.1418       20.22925 15.93717      -173.1 372.0135       41.64444 370.8727       23.14316 51.13772 2.927000 51.38189 1.614139 -0.2441635     3.342570 0.06 
1 1 1 4   26 13 o 34.62747 1.500927  168.5881       14.48633 24.26130      -84.3  180.3922       30.88697 165.2592       16.40224 35.44463 3.151825 34.24869 1.719651 1.195942       3.590432 0.06 
1 1 1 4   26 14 o 27.54386 1.545827  106.9086       11.84814 12.00994      91.9   88.34365       26.24542 111.6605       13.27816 24.41435 3.985004 28.12651 1.697608 -3.712156      4.331527 0.02 
1 1 1 4   26 15 f 30.69011 1.376095  132.5264       11.76933 12.42870      -47.4  116.3072       20.91195 140.0455       14.23841 28.46061 2.660741 31.50702 1.622966 -3.046408      3.116659 0.03 
1 1 1 4   26 16 o 43.03541 1.409476  260.6966       16.92420 15.16483      -71.2  222.1004       35.52621 272.0272       19.24876 39.05835 3.285991 43.92160 1.571136 -4.863247      3.642281 0.05 
1 1 1 4   26 17 o 6.159322 2.149966  4.836203       4.548959 11.40933      -171.5 15.84877       18.20156 4.102525       4.698046 11.38643 4.254836 5.942657 2.172139 5.443769       4.777218 0.01 
1 1 1 4   26 18 f 10.11786 2.150203  15.15317       5.890685 19.06840      41.6   -17.47568      12.59079 24.29673       6.665146 5.668711 2.724196 12.94421 1.899470 -7.275501      3.321028 0.02 
1 1 1 4   26 19 o 31.78676 1.552088  143.4379       13.74227 1.869357      -126.7 154.7394       17.84977 126.9906       21.53343 32.86768 1.952606 29.45709 2.644566 3.410589       3.287309 0.01 
1 1 1 4   26 20 o 31.53265 1.481847  141.2639       13.01842 8.671755      156.0  159.8979       17.59449 118.7201       19.35246 33.37863 1.894454 28.48293 2.455832 4.895706       3.101623 0.03 
1 1 1 4   26 21 o 13.11077 2.447602  25.86444       8.635958 11.67051      5.2    14.36211       10.53388 49.44265       15.08171 9.845873 3.274898 17.92138 3.125696 -8.075508      4.527133 0.01 
1 1 1 4   26 22 o 10.79058 3.565481  17.99919       12.49168 8.085560      108.1  0.000000       0.000000 17.99919       12.49168 ?        ?        10.79058 3.565481 ?              ?        0.01 
1 1 1 4   26 23 o 18.95629 2.922838  55.56816       14.98298 4.058185      38.6   0.000000       0.000000 55.56816       14.98298 ?        ?        18.95629 2.922838 ?              ?        0.01 
1 1 1 4   26 24 o 30.77305 2.725225  144.3175       23.18864 9.008306      119.5  0.000000       0.000000 144.3175       23.18864 ?        ?        30.77305 2.725225 ?              ?        0.03 
1 1 1 4   27 0  o 41.91840 2.517881  247.6907       29.35244 37.07542      58.7   247.6907       29.35244 0.000000       0.000000 41.91840 2.517881 ?        ?        ?              ?        0.08 
1 1 1 4   27 1  o 78.21343 1.397428  856.0234       30.53666 28.78896      2.7    908.2628       59.98519 837.7498       35.47783 80.33820 2.676195 77.34902 1.641691 2.989174       3.139613 0.12 
1 1 1 4   27 2  o 17.59712 2.222742  44.13051       10.68467 12.91434      -56.9  41.70828       19.52899 45.16534       12.76460 16.82115 4.175050 17.73269 2.658271 -0.9115353     4.949490 0.01 
1 1 1 4   27 3  o 29.02146 1.598326  118.2933       12.90968 11.85942      174.5  148.5189       25.29477 107.6471       15.01203 32.36535 2.825608 27.64161 1.956504 4.723732       3.436854 0.02 
1 1 1 4   27 4  o 58.10505 1.355233  472.4873       22.00080 26.24849      21.6   566.0410       45.58681 444.0809       25.11984 63.39731 2.579082 56.28897 1.598907 7.108345       3.034496 0.09 
1 1 1 4   27 5  o 27.75203 1.605615  108.2334       12.39620 43.97923      -171.4 110.6110       25.98019 107.5325       14.10540 27.77037 3.420703 27.63624 1.837251 0.1341248      3.882872 0.07 
1 1 1 4   27 6  o 68.84126 1.575924  663.8622       30.31062 15.18216      -98.2  0.000000       0.000000 663.8622       30.31062 ?        ?        68.84126 1.575924 ?              ?        0.06 
1 1 1 4   27 7  o 51.46505 1.535005  371.3962       22.04689 24.96291      113.7  0.000000       0.000000 371.3962       22.04689 ?        ?        51.46505 1.535005 ?              ?        0.07 
1 1 1 4   27 8  o 51.46000 1.339196  371.0943       19.23781 21.29041      -30.6  430.0689       41.56427 355.0161       21.70235 55.14338 2.706103 50.30564 1.545948 4.837742       3.116560 0.07 
1 1 1 4   27 9  o 34.78001 1.955766  170.5253       18.92798 37.73721      43.6   151.7082       29.61255 183.5241       24.61213 32.51754 3.305360 35.99266 2.462341 -3.475128      4.121714 0.09 
1 1 1 4   27 10 o 16.22161 2.165511  37.71119       9.569492 21.31241      63.5   33.63017       22.16017 38.64666       10.60974 15.19976 4.722329 16.38184 2.388335 -1.182084      5.291931 0.02 
1 1 1 4   27 11 o 57.86079 1.466219  470.0443       23.68340 15.29676      -95.6  479.1487       45.66706 466.6947       27.69953 58.02644 2.825359 57.59896 1.723200 0.4274826      3.309392 0.06 
1 1 1 4   27 12 o 27.86557 1.599852  109.4740       12.40307 9.945841      107.1  102.6475       27.09142 111.2844       13.95103 26.43126 3.775801 28.06395 1.788597 -1.632698      4.178008 0.02 
1 1 1 4   27 13 o 18.52340 1.890831  48.87694       9.648428 13.29585      -137.4 41.63190       21.21808 50.76556       10.83325 16.54045 4.481160 18.84139 2.093239 -2.300943      4.945952 0.02 
1 1 1 4   27 14 o 10.69624 2.492263  16.92485       7.309268 7.314864      48.1   3.956940       19.95126 18.93518       7.855419 10.04320 4.213762 11.31298 2.546880 -1.269780      4.923656 0.01 
1 1 1 4   27 15 o 7.930295 2.563821  8.776276       6.475479 12.86823      107.1  -7.824123      18.47199 11.10212       6.914246 8.311156 3.750555 8.748738 2.622347 -0.4375820     4.576392 0.01 
1 1 1 4   27 16 f 21.88475 1.730561  68.19334       10.49524 17.78606      -20.3  46.90273       24.16699 73.14205       11.65130 17.17392 4.833615 22.63762 1.858534 -5.463699      5.178608 0.03 
1 1 1 4   27 17 o 18.00496 1.806139  46.51156       8.963051 9.823923      -120.4 52.86105       23.08958 45.38501       9.725732 18.13700 4.561596 17.73155 1.997941 0.4054470      4.979952 0.02 
1 1 1 4   27 18 o 16.40828 1.876762  38.89052       8.449061 28.57326      156.7  0.000000       0.000000 38.89052       8.449061 ?        ?        16.40828 1.876762 ?              ?        0.05 
1 1 1 4   27 19 o 10.18601 1.880255  15.30035       5.153883 22.07495      -74.1  18.20918       10.33848 14.33839       5.945314 10.88835 3.192375 9.774302 2.226951 1.114046       3.892373 0.02 
1 1 1 4   27 20 o 9.136515 3.179699  11.86275       9.945912 30.55380      65.6   5.100862       23.71388 13.30612       10.95611 10.34153 4.472818 9.606201 3.337623 0.7353315      5.580845 0.03 
1 1 1 4   27 21 o 4.085477 1.832381  -1.760151      4.333621 5.023327      162.3  0.000000       0.000000 -1.760151      4.333621 ?        ?        4.085477 1.832381 ?              ?        0.00 
1 1 1 4   27 22 o 16.41874 2.765113  41.61535       12.23398 17.11230      -66.5  0.000000       0.000000 41.61535       12.23398 ?        ?        16.41874 2.765113 ?              ?        0.03 
1 1 1 4   28 0  o 21.86095 1.853545  67.50423       11.21433 25.14645      -38.6  61.77944       18.34915 70.91748       14.16838 20.65355 3.290163 22.34600 2.302306 -1.692455      4.015692 0.03 
1 1 1 4   28 1  o 24.35499 1.751029  83.58880       11.83542 17.10379      -109.9 119.8349       20.90894 66.49980       14.35686 29.05846 2.602966 21.61116 2.419242 7.447294       3.553613 0.03 
1 1 1 4   28 2  o 68.69123 1.497866  660.9604       28.74650 4.697009      66.2   813.5407       54.68296 602.6914       33.79263 75.96122 2.580360 65.52100 1.847841 10.44022       3.173763 0.02 
1 1 1 4   28 3  o 47.78107 1.386502  319.9773       18.48961 30.60683      156.1  333.8191       34.99331 314.6162       21.77783 48.60990 2.585919 47.34652 1.648842 1.263374       3.066864 0.09 
1 1 1 4   28 4  f 34.01289 1.480735  162.3933       14.03751 45.69684      -159.1 220.7636       28.61182 143.8891       16.10962 39.48841 2.607975 31.97258 1.810822 7.515833       3.174998 0.10 
1 1 1 4   28 5  o 44.29117 1.376763  275.0628       17.01607 33.13042      12.5   297.9163       34.20678 267.5481       19.61520 45.86421 2.681177 43.65125 1.611132 2.212963       3.128011 0.09 
1 1 1 4   28 6  o 17.18188 2.322387  42.32780       10.86331 8.701194      120.0  0.000000       0.000000 42.32780       10.86331 ?        ?        17.18188 2.322387 ?              ?        0.01 
1 1 1 4   28 7  o 14.82382 2.183700  31.60284       8.773425 23.82895      69.3   35.06246       21.05349 30.87580       9.651366 15.42025 4.564791 14.59661 2.453558 0.8236446      5.182399 0.03 
1 1 1 4   28 8  o 15.83795 6.607536  14.56543       48.64163 29.78208      15.4   0.000000       0.000000 14.56543       48.64163 ?        ?        15.83795 6.607536 ?              ?        0.03 
1 1 1 4   28 9  o 40.84918 1.371894  234.3222       15.63501 30.06389      -166.7 292.9510       33.97699 218.5724       17.61030 45.35955 2.693176 39.41302 1.602592 5.946537       3.133926 0.10 
1 1 1 4   28 10 o 76.86672 1.425429  829.4824       30.61222 15.49055      -69.3  941.3010       64.50400 796.9771       34.77818 81.24032 2.846267 75.28136 1.653517 5.958954       3.291710 0.10 
1 1 1 4   28 11 o 29.48315 1.548369  122.5523       12.70967 13.74586      100.3  112.0051       26.59870 125.6730       14.46826 27.65374 3.522515 29.82087 1.744155 -2.167128      3.930673 0.03 
1 1 1 4   28 12 o 23.61169 1.716403  78.99472       11.24557 10.57600      178.4  87.48428       24.69829 76.77441       12.63080 24.24968 3.767695 23.22476 1.964987 1.024920       4.249317 0.02 
1 1 1 4   28 13 o 6.783569 2.663222  3.991858       7.372074 20.53687      95.1   21.08331       17.84072 0.4726349      8.095549 12.32105 4.260223 6.269099 2.659931 6.051951       5.022423 0.01 
1 1 1 4   28 14 o 11.43289 2.646391  19.51430       8.285949 4.259171      55.5   2.576212       17.89789 24.13496       9.348068 9.327101 3.956117 12.72161 2.712934 -3.394512      4.796965 0.00 
1 1 1 4   28 15 o 10.32981 2.788416  16.00912       8.233497 40.82348      -112.5 15.89651       19.29207 16.03420       9.104278 11.44538 4.357432 10.35493 2.984203 1.090450       5.281353 0.04 
1 1 1 4   28 16 o 9.458029 3.965144  4.945479       17.64519 12.32238      141.4  0.9428287      19.78185 20.52949       39.03307 9.403238 4.076058 14.13395 5.909490 -4.730715      7.178880 0.01 
1 1 1 4   28 17 o 14.33034 1.999329  29.97304       7.787200 26.08558      155.9  26.62150       21.29432 30.49044       8.366720 13.19414 4.648142 14.41131 2.143107 -1.217173      5.118411 0.04 
1 1 1 4   28 18 o 21.85099 3.581313  74.70211       21.10699 17.23743      17.7   101.3870       25.76139 20.20484       36.81490 25.40074 3.742038 13.45369 5.688659 11.94705       6.809088 0.04 
1 1 1 4   28 19 o 28.71588 3.000865  125.5814       23.72074 9.453561      54.1   147.4686       29.70805 87.08323       39.40024 30.67016 3.531328 20.94527 6.255626 9.724882       7.183532 0.03 
1 1 1 4   28 20 o 25.25497 4.955435  112.9408       33.71613 18.91084      -26.1  0.000000       0.000000 112.9408       33.71613 ?        ?        25.25497 4.955435 ?              ?        0.05 
1 1 1 4   28 21 o 11.00118 4.712565  12.03506       25.84364 16.74723      -157.6 0.000000       0.000000 12.03506       25.84364 ?        ?        11.00118 4.712565 ?              ?        0.02 
1 1 1 4   29 0  f 41.38906 1.414398  240.3924       16.33163 37.35296      -44.3  335.1559       30.50334 202.3115       19.33662 48.72348 2.246824 37.90485 1.831310 10.81863       2.898605 0.11 
1 1 1 4   29 1  o 36.12749 1.464941  183.2992       14.75594 3.512919      -79.5  206.0588       26.18380 172.7070       17.86260 38.12939 2.471197 35.01324 1.832381 3.116150       3.076432 0.01 
1 1 1 4   29 2  o 41.20860 1.391936  238.3088       16.00273 6.839265      61.7   254.1837       29.26333 231.5361       19.11393 42.35416 2.483861 40.57410 1.689826 1.780056       3.004177 0.02 
1 1 1 4   29 3  o 18.26497 2.132596  47.62090       10.67818 46.31670      147.9  52.49820       18.50669 45.18681       13.07397 18.85272 3.645405 17.66295 2.737865 1.189772       4.559044 0.07 
1 1 1 4   29 4  o 29.65439 1.540993  123.7549       12.72354 29.93109      -71.2  146.0363       24.11515 115.1594       14.97798 31.98615 2.724371 28.54935 1.888398 3.436796       3.314852 0.07 
1 1 1 4   29 5  f 31.26855 1.490710  137.5359       12.98551 55.55005      24.3   172.1422       26.02427 126.0632       14.98418 34.73461 2.702932 29.88381 1.803063 4.850794       3.249135 0.14 
1 1 1 4   29 6  o 43.32028 1.377171  263.5543       16.64707 12.32032      144.4  309.7566       34.56556 249.6014       18.99513 46.64089 2.663639 42.11415 1.617378 4.526741       3.116229 0.05 
1 1 1 4   29 7  o 26.33934 1.580734  97.85649       11.57901 13.57314      -58.9  111.6231       24.06677 93.71003       13.20818 27.76238 3.158891 25.72698 1.849918 2.035393       3.660708 0.03 
1 1 1 4   29 8  o 43.72558 1.337715  268.6136       16.32296 23.44977      -155.7 281.6837       33.57665 264.5689       18.67871 44.38845 2.720494 43.35374 1.544557 1.034706       3.128377 0.09 
1 1 1 4   29 9  o 11.39129 2.644793  19.21600       8.255294 10.44914      22.9   -3.437496      19.15629 24.38254       9.148372 8.997662 3.953218 12.85742 2.635318 -3.859756      4.751088 0.01 
1 1 1 4   29 10 o 22.88904 1.996903  74.67804       12.64240 23.45610      -41.9  0.000000       0.000000 74.67804       12.64240 ?        ?        22.88904 1.996903 ?              ?        0.05 
1 1 1 4   29 11 o 20.98918 1.879242  62.81507       10.90370 36.49557      96.1   71.11797       22.24060 60.18798       12.51033 21.72599 3.802447 20.45869 2.224438 1.267305       4.405307 0.07 
1 1 1 4   29 12 o 17.74255 2.126208  45.41962       10.33015 16.32648      -11.9  72.93221       21.67533 37.33410       11.75044 21.98785 3.656735 15.88932 2.746204 6.098530       4.573112 0.03 
1 1 1 4   29 13 o 43.45908 1.917080  269.0634       23.21996 7.275921      106.0  310.5205       35.31145 237.4804       30.82072 46.23140 2.746179 40.41111 2.746115 5.820290       3.883639 0.03 
1 1 1 4   29 14 o 18.05662 2.197478  47.43130       10.85792 8.446687      163.4  35.23433       20.92456 51.92570       12.70184 14.86222 4.583971 18.80752 2.477455 -3.945296      5.210621 0.02 
1 1 1 4   29 15 o 15.37932 4.373267  38.42356       19.67952 11.21913      -116.3 38.42356       19.67952 0.000000       0.000000 15.37932 4.373267 ?        ?        ?              ?        0.02 
1 1 1 4   29 16 o 16.50767 1.951489  39.64049       8.826601 9.504141      -141.0 56.12667       22.40461 36.61161       9.603254 18.43934 4.408707 15.75592 2.244973 2.683417       4.947383 0.02 
1 1 1 4   29 17 o 11.35678 4.307382  18.05121       18.80775 12.93972      50.0   21.98088       21.79771 6.601902       37.20681 12.23465 4.637879 12.20508 5.428604 0.2957058E-01  7.140004 0.02 
1 1 1 4   29 18 o 30.20971 2.955390  139.4271       24.62562 19.66064      26.4   166.6995       30.81030 91.18913       40.97592 32.57919 3.436610 20.97521 6.404639 11.60398       7.268404 0.07 
1 1 1 4   29 19 o 15.52636 4.224545  41.66957       18.80969 13.43395      -120.9 71.93916       25.48632 5.457980       27.87582 20.19439 4.617874 10.68117 4.727575 9.513216       6.608685 0.02 
1 1 1 4   29 20 o 16.83648 5.525096  57.55896       30.01490 20.52475      -87.7  0.000000       0.000000 57.55896       30.01490 ?        ?        16.83648 5.525096 ?              ?        0.04 
1 1 1 4   29 21 o 8.101491 3.896944  -23.52775      25.90371 14.04635      54.5   0.000000       0.000000 -23.52775      25.90371 ?        ?        8.101491 3.896944 ?              ?        0.01 
1 1 1 4   30 0  o 50.49512 1.375553  358.1173       19.38799 28.14621      -163.8 412.3086       36.13602 336.2119       22.97475 53.89162 2.406050 48.85881 1.685575 5.032814       2.937727 0.13 
1 1 1 4   30 1  o 31.62121 1.853184  141.3492       16.30046 12.54530      27.0   0.000000       0.000000 141.3492       16.30046 ?        ?        31.62121 1.853184 ?              ?        0.04 
1 1 1 4   30 2  o 46.49480 1.372694  303.6979       17.81202 5.464648      103.2  352.5343       33.41685 284.3160       21.05192 49.81315 2.408237 44.92186 1.680310 4.891296       2.936503 0.02 
1 1 1 4   30 3  o 45.10334 1.377906  285.8747       17.34321 19.78896      114.4  359.2183       33.29112 258.5552       20.31812 50.28097 2.376538 42.82459 1.701550 7.456379       2.922877 0.08 
1 1 1 4   30 4  o 29.24190 1.535688  120.5542       12.50243 20.79297      -30.2  130.0519       23.42727 116.7720       14.78365 30.05948 2.822543 28.71824 1.852404 1.341240       3.376115 0.06 
1 1 1 4   30 5  o 35.55649 2.779041  181.5953       27.38818 22.40588      -115.6 181.5953       27.38818 0.000000       0.000000 35.55649 2.779041 ?        ?        ?              ?        0.08 
1 1 1 4   30 6  o 20.55542 1.747691  59.99620       9.941873 30.13136      137.1  89.96691       20.79691 51.11818       11.31900 24.85162 3.059775 18.87030 2.187403 5.981318       3.761244 0.06 
1 1 1 4   30 7  o 34.53304 1.469383  168.0838       14.14447 20.88080      -42.6  163.8158       27.47401 169.6231       16.49902 33.64171 2.952958 34.63679 1.710231 -0.9950790     3.412456 0.07 
1 1 1 4   30 8  o 58.72766 1.356853  485.0077       22.26314 15.34199      -114.4 541.7875       46.24623 467.8795       25.40009 61.41630 2.701754 57.59256 1.580042 3.823746       3.129858 0.09 
1 1 1 4   30 9  o 30.62759 1.495815  132.5169       12.76104 18.01343      -10.3  125.1058       25.88019 134.8976       14.66815 29.16980 3.229618 30.85019 1.708464 -1.680393      3.653667 0.06 
1 1 1 4   30 10 o 14.64983 3.144981  32.40183       12.48756 26.44713      111.3  44.76384       19.02570 23.04569       16.55177 16.96551 4.066782 12.49642 4.103038 4.469090       5.776991 0.04 
1 1 1 4   30 11 o 17.03042 2.268839  42.24079       10.52711 5.053313      -20.6  58.85757       20.31040 36.13699       12.30964 19.52054 3.860871 15.51759 2.947030 4.002948       4.857089 0.01 
1 1 1 4   30 12 o 5.441268 2.608780  -15.15665      11.39493 2.297267      149.8  0.000000       0.000000 -15.15665      11.39493 ?        ?        5.441268 2.608780 ?              ?        0.00 
1 1 1 4   30 13 o 17.67922 2.460346  46.18151       11.82381 9.017152      90.6   66.97388       21.00395 36.53594       14.30583 20.69083 3.772339 15.31733 3.428524 5.373504       5.097580 0.02 
1 1 1 4   30 14 o 7.150456 2.885582  4.058535       8.890283 28.30744      -60.1  -2.988712      16.62014 6.883163       10.52218 8.149700 3.626330 8.148691 3.186894 0.1008987E-02  4.827687 0.02 
1 1 1 4   30 15 o 13.46027 2.439706  27.26497       8.837171 31.19317      158.4  -5.498084      19.00800 36.29948       9.981517 8.380021 3.790918 15.60954 2.362539 -7.229521      4.466839 0.05 
1 1 1 4   30 16 o 15.16149 4.081418  38.54946       17.66907 16.34859      84.8   45.03120       20.49208 19.76560       34.88453 16.19710 4.410415 12.89069 5.497311 3.306411       7.047850 0.03 
1 1 1 4   30 17 o 8.921019 3.958930  0.1744911      19.67543 17.69725      63.7   0.1744911      19.67543 0.000000       0.000000 8.921019 3.958930 ?        ?        ?              ?        0.02 
1 1 1 4   30 18 o 21.44415 3.373568  73.91325       19.54512 19.81189      -98.8  98.54155       26.45330 44.30550       29.00449 24.14578 4.065563 15.05796 5.412060 9.087820       6.768988 0.06 
1 1 1 4   30 19 f 15.17788 5.464773  47.30376       29.58728 3.873096      -39.6  0.000000       0.000000 47.30376       29.58728 ?        ?        15.17788 5.464773 ?              ?        0.01 
1 1 1 4   30 20 o 9.755124 4.428486  1.292117       26.21517 12.87061      -129.8 0.000000       0.000000 1.292117       26.21517 ?        ?        9.755124 4.428486 ?              ?        0.01 
1 1 1 4   31 0  o 28.26432 1.569690  112.8644       12.34679 27.07076      -131.7 148.4234       20.86704 93.70918       15.31543 32.22091 2.333812 25.61234 2.160398 6.608566       3.180251 0.08 
1 1 1 4   31 1  o 7.609405 2.840596  6.441401       8.108549 0.5126095     65.2   24.57810       12.97449 -5.182306      10.38684 12.79026 3.520209 6.210445 2.806572 6.579815       4.502079 0.00 
1 1 1 4   31 2  o 33.71684 1.783273  160.9998       16.73896 22.01846      -7.3   0.000000       0.000000 160.9998       16.73896 ?        ?        33.71684 1.783273 ?              ?        0.08 
1 1 1 4   31 3  o 15.05152 3.672178  34.43093       15.30323 4.672868      93.0   34.68052       16.55217 32.96177       40.15838 15.06895 3.901271 16.11801 6.247843 -1.049061      7.365830 0.01 
1 1 1 4   31 4  o 6.465970 2.698320  1.458499       8.115058 21.19781      150.0  2.083504       16.53485 1.260187       9.313943 8.977153 3.804866 6.836000 2.874278 2.141152       4.768488 0.01 
1 1 1 4   31 5  f 18.31694 1.910699  48.03786       9.634527 6.740358      88.4   62.50513       18.31799 42.50520       11.32795 20.48542 3.313610 17.08281 2.442930 3.402609       4.116785 0.01 
1 1 1 4   31 6  o 21.93361 1.686615  68.39850       10.25632 19.94103      -55.6  82.99643       20.65296 63.62000       11.81633 23.68090 3.203666 21.06472 2.033010 2.616184       3.794286 0.05 
1 1 1 4   31 7  o 39.04375 1.460060  215.3414       15.89890 10.82566      -137.8 250.9372       31.25241 202.9125       18.46716 41.60758 2.703071 37.80576 1.753134 3.801815       3.221812 0.05 
1 1 1 4   31 8  o 23.18043 1.677419  76.51212       10.79012 19.08307      26.4   73.75339       21.63169 77.42587       12.44950 22.01453 3.644380 23.24739 1.934263 -1.232859      4.125879 0.05 
1 1 1 4   31 9  f 30.70606 1.525445  133.7365       13.04576 15.07819      44.3   189.1578       27.95198 118.3022       14.75090 35.92192 2.807392 28.77351 1.844626 7.148411       3.359181 0.05 
1 1 1 4   31 10 o 29.03268 2.082870  121.5143       16.78281 23.61518      -144.5 133.5085       26.97844 113.9425       21.43531 29.77221 3.298635 27.76517 2.801513 2.007042       4.327755 0.09 
1 1 1 4   31 11 o 20.14950 2.161899  59.19067       11.98047 16.68404      -30.2  87.98080       22.70070 48.07609       14.10470 23.89176 3.504962 17.82379 2.934419 6.067965       4.571168 0.04 
1 1 1 4   31 12 o 28.87625 2.765875  124.2751       22.04189 4.927083      -139.0 133.2030       26.08109 101.9600       41.23353 29.59507 3.205351 23.29435 6.219084 6.300726       6.996520 0.02 
1 1 1 4   31 13 o 19.76254 2.144082  57.28781       11.64899 18.70418      -45.0  62.75340       21.74036 55.08662       13.79673 19.56306 4.108541 19.14119 2.650938 0.4218674      4.889538 0.05 
1 1 1 4   31 14 o 21.64503 2.168717  69.00071       12.93864 16.19206      106.8  0.000000       0.000000 69.00071       12.93864 ?        ?        21.64503 2.168717 ?              ?        0.05 
1 1 1 4   31 15 o 22.67490 3.234606  80.95126       19.91148 7.827994      62.9   104.2325       23.98649 29.35240       35.70948 25.58519 3.442878 13.58353 5.663795 12.00166       6.628120 0.02 
1 1 1 4   31 16 o 10.33491 3.959810  15.39244       15.99783 11.21443      156.7  4.898432       19.68161 35.82635       27.46413 9.357773 4.060982 13.90075 5.219862 -4.542977      6.613512 0.01 
1 1 1 4   31 17 o 8.464451 3.686576  2.959270       16.34214 2.623650      -28.2  9.315614       20.95904 -6.897908      26.10021 9.953386 4.253337 9.201883 4.265189 0.7515030      6.023513 0.00 
1 1 1 4   31 18 o 8.251781 3.947968  -19.36456      25.79802 12.55827      -95.3  0.000000       0.000000 -19.36456      25.79802 ?        ?        8.251781 3.947968 ?              ?        0.01 
1 1 1 4   32 0  o 35.65364 1.447128  179.6023       14.38527 20.59979      47.7   232.0310       25.16406 154.1518       17.53252 40.22425 2.248088 32.88462 1.916580 7.339630       2.954180 0.09 
1 1 1 4   32 1  o 6.924505 2.752091  3.936601       7.960495 9.362556      132.1  9.982106       11.89476 -0.9676586     10.71337 9.199452 3.439189 6.888246 2.992663 2.311206       4.558954 0.01 
1 1 1 4   32 2  o 30.26742 2.342252  132.1125       19.65304 9.791647      -143.6 131.1596       22.11888 135.6856       42.83196 30.02080 2.664777 28.78669 5.526440 1.234110       6.135354 0.04 
1 1 1 4   32 3  o 37.52148 1.467685  199.1112       15.35625 24.35401      39.1   270.7983       28.85520 170.7857       18.13811 43.34409 2.392053 34.60712 1.883020 8.736961       3.044286 0.12 
1 1 1 4   32 4  o 6.871838 2.855838  2.161790       9.035787 20.16878      178.5  0.000000       0.000000 2.161790       9.035787 ?        ?        6.871838 2.855838 ?              ?        0.02 
1 1 1 4   32 5  o 13.91344 2.368468  28.59074       8.877342 12.59107      -56.8  31.09024       16.75685 27.61552       10.46685 14.07478 4.046208 13.52223 2.859962 0.5525475      4.954915 0.02 
1 1 1 4   32 6  o 20.57170 1.808927  60.70890       10.29109 16.90367      -25.5  53.87320       18.97014 63.55954       12.25037 18.58638 3.781951 20.95200 2.121953 -2.365620      4.336570 0.04 
1 1 1 4   32 7  o 9.369959 2.873995  13.04184       8.239166 11.02654      149.1  33.32462       16.70846 6.525294       9.470688 14.45825 4.000805 7.863437 3.037908 6.594816       5.023478 0.01 
1 1 1 4   32 8  o 9.947519 2.928726  14.98947       8.685944 11.23238      24.5   19.30727       18.72514 13.80569       9.804591 11.71358 4.327219 9.682429 3.156620 2.031146       5.356218 0.01 
1 1 1 4   32 9  o 9.390265 3.173301  12.77370       9.886563 23.98999      -178.4 23.98608       18.92335 8.564183       11.59486 12.47121 4.382705 8.697052 3.360993 3.774161       5.523077 0.03 
1 1 1 4   32 10 o 18.32417 2.363629  49.77654       11.81924 16.47116      -38.3  46.21523       21.41285 51.33698       14.17406 16.52324 4.512197 18.38342 2.852024 -1.860170      5.337974 0.04 
1 1 1 4   32 11 o 16.23838 2.536469  39.75064       11.13144 6.295503      -2.8   51.29508       20.08477 34.63251       13.37322 17.53379 4.162545 14.77243 3.321141 2.761360       5.325107 0.01 
1 1 1 4   32 12 o 31.81694 1.911663  147.1214       16.91503 4.873643      171.5  199.9477       28.94926 119.7370       20.84317 36.25023 2.882062 28.16874 2.680690 8.081497       3.936036 0.02 
1 1 1 4   32 13 o 33.24285 1.631682  159.3126       15.10830 2.385532      62.3   215.2254       29.97644 140.2731       17.49253 37.46589 2.885964 30.92218 2.036081 6.543711       3.531913 0.01 
1 1 1 4   32 14 o 20.78923 1.875452  63.43871       10.77619 3.190156      176.4  94.66483       23.26740 54.91146       12.15886 24.06656 3.568294 19.08459 2.328493 4.981964       4.260821 0.01 
1 1 1 4   32 15 o 14.73847 4.249074  39.05380       18.45449 15.66512      101.6  73.79158       24.23021 -8.933670      28.47869 20.31135 4.397466 9.394353 4.388210 10.91700       6.212414 0.03 
1 1 1 4   32 16 o 12.84653 5.163968  31.28121       28.35110 13.18483      2.5    0.000000       0.000000 31.28121       28.35110 ?        ?        12.84653 5.163968 ?              ?        0.02 
1 1 1 4   32 17 f 6.277472 3.019235  -16.89933      15.53942 13.31874      -36.5  -23.05032      19.51292 -6.235236      25.69281 6.789348 3.293936 8.989631 4.188822 -2.200283      5.328813 0.01 
1 1 1 4   32 18 o 10.50449 4.708405  10.81665       28.56387 12.16326      -173.0 0.000000       0.000000 10.81665       28.56387 ?        ?        10.50449 4.708405 ?              ?        0.02 
1 1 1 4   33 0  o 18.05758 3.151139  49.69092       15.31987 19.66867      95.0   49.69092       15.31987 0.000000       0.000000 18.05758 3.151139 ?        ?        ?              ?        0.05 
1 1 1 4   33 1  o 15.50534 2.308719  35.46270       9.696893 5.196753      109.4  36.43746       15.43730 34.82743       12.46235 15.19356 3.676764 15.08427 3.061815 0.1092854      4.784694 0.01 
1 1 1 4   33 2  o 18.49507 2.038792  49.70335       10.36054 15.74875      -71.6  59.62146       17.18915 44.04430       12.98411 19.75558 3.225445 17.10341 2.815031 2.652164       4.281109 0.04 
1 1 1 4   33 3  o 20.97900 2.296915  64.48509       13.24316 5.308649      -64.0  0.000000       0.000000 64.48509       13.24316 ?        ?        20.97900 2.296915 ?              ?        0.02 
1 1 1 4   33 4  o 15.87891 2.313493  37.30258       9.962084 10.84091      96.5   60.32805       18.05929 27.23131       11.94369 19.72946 3.398890 13.19936 3.258591 6.530097       4.708595 0.03 
1 1 1 4   33 5  o 13.69352 2.692281  28.52097       9.932903 29.40579      -50.2  30.68920       16.68769 27.33130       12.36112 13.73668 4.063423 13.16573 3.352146 0.5709515      5.267664 0.06 
1 1 1 4   33 6  o 22.02736 2.196054  71.14274       13.33511 5.520332      -155.4 0.000000       0.000000 71.14274       13.33511 ?        ?        22.02736 2.196054 ?              ?        0.02 
1 1 1 4   33 7  o 13.27384 2.549602  26.76817       9.111815 18.87137      62.9   47.81939       17.21613 18.57685       10.73925 17.23761 3.686368 10.90153 3.268296 6.336078       4.926568 0.04 
1 1 1 4   33 8  o 7.385252 2.892557  5.670158       8.678885 21.22537      -135.0 -10.17690      16.23825 12.00729       10.26861 7.222773 3.353488 9.168046 3.227946 -1.945273      4.654623 0.02 
1 1 1 4   33 9  o 14.61490 4.201563  36.39653       18.06815 2.324116      -8.5   30.44094       20.62482 56.05028       37.46714 13.37374 4.582287 16.68165 6.128160 -3.307911      7.651908 0.01 
1 1 1 4   33 10 o 12.10283 3.027729  23.33280       10.21151 9.876390      151.2  49.34716       19.10284 12.92530       12.08271 17.02423 4.071262 9.506893 3.482098 7.517332       5.357255 0.02 
1 1 1 4   33 11 o 9.792889 3.331715  14.85878       10.89972 11.75068      -102.7 17.60762       17.96653 13.25788       13.71111 10.87593 4.188859 9.703144 3.678307 1.172788       5.574629 0.02 
1 1 1 4   33 12 o 24.55359 2.195655  90.12126       14.90346 15.77090      66.3   128.6960       24.92737 68.66169       18.59239 28.39599 3.197538 20.54937 3.353946 7.846615       4.633919 0.06 
1 1 1 4   33 13 o 24.19639 1.826949  86.00683       12.25935 10.97988      -107.3 145.5780       26.79368 70.23359       13.78716 30.05391 3.242201 21.52555 2.329582 8.528368       3.992345 0.04 
1 1 1 4   33 14 o 14.49020 2.275912  32.19509       8.910484 10.41406      -32.2  49.00342       21.20802 28.59199       9.819191 16.02988 4.533759 13.39528 2.716738 2.634602       5.285418 0.02 
1 1 1 4   33 15 o 10.07478 3.933167  15.78617       16.00376 10.59495      13.0   6.101555       19.26727 37.33503       28.74028 9.109540 3.984532 13.30471 5.247752 -4.195169      6.589036 0.02 
1 1 1 4   33 16 o 15.47160 4.162385  44.92764       18.38380 10.26966      150.8  58.68569       23.50661 23.26039       29.49943 17.04846 4.755938 11.61284 5.005505 5.435627       6.904638 0.02 
1 1 1 4   33 17 o 8.532859 4.059284  -11.69513      26.47509 4.361751      -123.5 0.000000       0.000000 -11.69513      26.47509 ?        ?        8.532859 4.059284 ?              ?        0.00 
1 1 1 4   34 0  o 20.99831 1.831197  63.99290       10.63576 12.86916      8.6    75.91137       16.42646 55.38964       13.95613 22.43501 2.673154 19.11934 2.686670 3.315676       3.789980 0.04 
1 1 1 4   34 1  o 11.94481 2.811945  22.19703       9.227487 9.173591      34.3   25.26560       13.62762 19.59896       12.53946 12.47729 3.667067 11.14194 3.564503 1.335341       5.114007 0.02 
1 1 1 4   34 2  o 11.71783 3.089513  21.69639       10.25680 8.817701      -149.2 27.90101       16.10382 17.46143       13.30442 12.98407 4.024271 10.68080 3.679579 2.303267       5.452895 0.02 
1 1 1 4   34 3  o 21.63325 2.003494  68.46514       11.97178 2.217718      -123.5 102.0172       20.34109 50.68347       14.80814 25.88186 2.860672 18.05992 3.042814 7.821945       4.176382 0.01 
1 1 1 4   34 4  o 9.954555 3.097951  15.37276       9.532518 4.863918      50.8   19.59373       14.96074 12.48792       12.36826 11.19409 3.899534 9.501658 3.515610 1.692430       5.250322 0.01 
1 1 1 4   34 5  o 15.15854 2.464219  34.85281       10.07821 2.881991      -58.1  35.67357       17.45955 34.44268       12.34198 14.45898 4.121753 14.75385 3.093142 -0.2948694     5.153288 0.01 
1 1 1 4   34 6  o 13.89901 2.671545  29.87840       9.997457 7.207594      162.5  42.26210       19.17084 25.25257       11.71684 15.58692 4.274692 12.48236 3.307267 3.104559       5.404720 0.02 
1 1 1 4   34 7  o 11.58185 3.230172  21.75588       10.84488 5.422883      139.4  38.95829       18.25030 12.36583       13.48371 14.91904 4.200966 9.517970 3.638210 5.401073       5.557400 0.01 
1 1 1 4   34 8  o 17.37612 2.684851  46.74096       12.61450 10.49971      -83.7  0.000000       0.000000 46.74096       12.61450 ?        ?        17.37612 2.684851 ?              ?        0.03 
1 1 1 4   34 9  o 28.88789 1.672503  121.2982       13.44103 19.56180      101.6  152.2238       25.45801 109.3460       15.82668 31.14005 2.961752 27.11704 2.105479 4.023018       3.633870 0.09 
1 1 1 4   34 10 o 5.781054 2.639096  -4.132502      9.475280 10.89373      -166.7 -26.06768      17.02149 5.716757       11.40588 6.085827 2.979629 7.830134 3.227043 -1.744307      4.392266 0.01 
1 1 1 4   34 11 o 10.27321 3.215251  17.40781       10.25269 14.98165      -59.6  32.42705       19.74187 11.86088       11.99749 13.11146 4.483392 9.058364 3.439182 4.053093       5.650555 0.02 
1 1 1 4   34 12 o 7.778450 3.247948  5.431875       11.76797 3.404705      33.3   -5.817007      19.43006 11.94872       14.78899 7.964273 3.687536 9.322083 3.735697 -1.357810      5.249129 0.00 
1 1 1 4   34 13 o 11.62837 3.116025  22.80861       10.32778 6.221413      84.7   11.25207       19.99829 27.01177       12.06054 9.714451 4.153061 12.49867 3.375207 -2.784222      5.351630 0.01 
1 1 1 4   34 14 o 8.930631 3.795146  8.676154       16.52436 10.56612      -127.4 26.02948       20.16011 -26.85066      28.84561 11.67687 4.452266 8.068514 3.934879 3.608359       5.941880 0.01 
1 1 1 4   34 15 o 12.44139 4.199616  30.33189       17.31570 12.61356      44.3   33.84024       22.05380 24.69268       27.96027 12.66490 4.692932 11.41898 4.896847 1.245919       6.782530 0.03 
1 1 1 4   34 16 o 12.20282 5.102046  32.86628       29.09498 7.269847      -83.4  0.000000       0.000000 32.86628       29.09498 ?        ?        12.20282 5.102046 ?              ?        0.01 
1 1 1 4   35 0  o 12.22107 2.604179  23.33057       8.619623 4.641743      -31.9  32.15968       13.16900 16.71280       11.40119 13.94891 3.408537 10.23788 3.407101 3.711027       4.819384 0.01 
1 1 1 4   35 1  o 7.079858 2.845471  4.800309       8.606735 3.723344      -123.4 17.69929       12.16000 -8.148684      12.18355 10.48752 3.519196 6.199838 2.887422 4.287683       4.552136 0.00 
1 1 1 4   35 2  o 13.59860 2.815310  29.27162       10.34373 11.72505      -164.4 44.09543       16.66197 19.97635       13.19403 16.09892 3.770959 11.00882 3.665249 5.090100       5.258725 0.03 
1 1 1 4   35 3  o 8.670125 3.097617  11.01676       9.486329 3.667107      -62.8  7.048777       14.64121 13.88776       12.45401 8.706223 3.628120 9.624469 3.533548 -0.9182463     5.064505 0.01 
1 1 1 4   35 4  o 6.662785 2.842962  1.789331       9.339028 12.14803      20.8   -0.1787498     15.15186 2.995073       11.85964 7.815193 3.470838 7.507377 3.203548 0.3078156      4.723287 0.01 
1 1 1 4   35 5  o 21.18841 1.935429  66.48437       11.33103 17.62843      -155.8 87.21691       19.72562 56.27409       13.84278 23.33096 3.102993 19.00026 2.682190 4.330698       4.101549 0.07 
1 1 1 4   35 6  o 8.689499 3.718316  5.888277       16.05748 14.55624      150.4  8.152595       18.06867 -2.618226      35.02137 9.288993 3.958703 10.39216 4.858208 -1.103168      6.266859 0.02 
1 1 1 4   35 7  o 10.55029 3.146356  18.47102       9.972881 11.11158      -33.7  26.96525       18.31101 14.88876       11.89129 12.13794 4.307105 9.669142 3.466535 2.468798       5.528835 0.02 
1 1 1 4   35 8  f 12.51439 3.043093  25.94595       10.53564 3.296930      91.4   32.63712       20.10182 23.41179       12.37088 13.00261 4.520730 11.63370 3.512292 1.368906       5.724788 0.01 
1 1 1 4   35 9  o 6.993190 2.934262  3.654579       9.675374 4.647521      -31.5  7.270304       18.75809 2.343934       11.29363 9.126970 3.962664 7.157705 3.091224 1.969265       5.025771 0.01 
1 1 1 4   35 10 o 7.886401 3.263170  6.518896       11.72531 4.309201      158.3  0.000000       0.000000 6.518896       11.72531 ?        ?        7.886401 3.263170 ?              ?        0.01 
1 1 1 4   35 11 o 7.923392 3.122700  8.254636       10.16936 2.261223      86.3   -18.22255      18.92170 19.00877       12.05902 6.834782 3.298413 10.42990 3.504598 -3.595123      4.812664 0.00 
1 1 1 4   35 12 o 7.072293 2.981250  4.038997       10.06092 4.805700      -3.4   9.032975       20.13695 2.377664       11.61445 9.297890 4.070032 7.146531 3.110303 2.151359       5.122416 0.01 
1 1 1 4   35 13 o 12.40235 4.259253  31.10847       17.82212 5.543723      142.0  41.32634       21.99898 11.59582       30.40048 13.70570 4.731106 10.24202 4.694960 3.463674       6.665284 0.01 
1 1 1 4   35 14 o 10.03613 4.012969  17.54226       17.02717 10.04532      -119.4 35.00517       20.64945 -19.55553      30.09707 12.74074 4.568056 8.351456 4.060803 4.389289       6.112058 0.02 
1 1 1 4   36 0  o 12.74385 2.727391  26.24578       9.417596 16.56829      -106.4 30.80378       15.25929 23.44148       11.96905 12.98716 3.896368 11.62037 3.442307 1.366783       5.199150 0.04 
1 1 1 4   36 1  o 27.46348 2.015342  113.1043       15.35608 8.496119      -121.4 0.000000       0.000000 113.1043       15.35608 ?        ?        27.46348 2.015342 ?              ?        0.05 
1 1 1 4   36 2  o 5.703788 2.596798  -3.346240      9.095184 7.041655      78.0   -3.573086      13.87723 -3.175421      12.04215 6.989922 3.192047 6.582809 2.993498 0.4071126      4.376093 0.01 
1 1 1 4   36 3  o 26.32644 1.910820  103.3744       13.95907 5.121675      -179.3 164.6179       24.63783 74.42096       16.94034 32.18642 2.766618 21.46249 2.899154 10.72393       4.007401 0.03 
1 1 1 4   36 4  o 14.10240 4.008261  37.07450       16.53549 4.386940      3.3    48.77425       19.11102 2.230553       32.98066 16.04394 4.211061 10.14524 4.733467 5.898701       6.335515 0.01 
1 1 1 4   36 5  o 6.856984 2.866170  3.749444       9.178273 8.379547      -151.9 7.098429       18.45883 2.649505       10.57869 8.983487 3.915264 6.999133 3.006931 1.984354       4.936692 0.01 
1 1 1 4   36 6  o 8.950295 3.230175  12.81327       10.34476 6.345348      38.1   31.47219       19.40538 5.405633       12.22697 12.53364 4.435252 7.759409 3.279523 4.774230       5.516043 0.01 
1 1 1 4   36 7  o 9.315307 3.210572  14.48857       10.12933 10.26938      11.5   -2.811108      20.53290 20.05291       11.64496 8.212070 3.798223 10.65449 3.437567 -2.442419      5.122828 0.02 
1 1 1 4   36 8  o 11.45518 3.209250  22.90919       10.67914 9.994987      -173.9 39.13016       21.42963 17.55003       12.31757 13.47662 4.668638 10.00952 3.534389 3.467097       5.855604 0.02 
1 1 1 4   36 9  o 8.552889 3.184790  11.50154       10.18007 12.44068      -22.5  -2.900865      19.36608 17.00086       11.96682 7.954219 3.682384 9.858534 3.483467 -1.904315      5.068974 0.02 
1 1 1 4   36 10 o 9.161705 3.302885  14.17386       10.81216 10.45800      70.4   20.09025       20.31647 11.83609       12.77086 10.46732 4.309684 8.801179 3.489717 1.666142       5.545404 0.02 
1 1 1 4   36 11 o 6.069311 2.756540  -2.174043      10.17167 7.152235      143.0  -19.13539      18.62247 5.037750       12.14308 6.577497 3.197324 7.536293 3.229357 -0.9587951     4.544406 0.01 
1 1 1 4   36 12 o 8.049433 3.929704  -20.68227      28.98666 5.837173      -105.5 0.000000       0.000000 -20.68227      28.98666 ?        ?        8.049433 3.929704 ?              ?        0.01 
1 1 1 4   37 0  o 13.76417 2.662453  31.08680       9.868367 7.980138      -55.5  39.18745       17.71969 27.44475       11.88145 13.91761 4.203949 12.36559 3.354648 1.552017       5.378369 0.03 
1 1 1 4   37 1  o 16.79247 2.287273  44.29837       10.45241 2.650423      -58.7  103.1822       21.31250 25.64972       11.99390 24.58052 3.177642 11.88535 3.425181 12.69517       4.672181 0.01 
1 1 1 4   37 2  o 9.935761 3.614579  17.67545       12.98724 9.274508      117.9  14.80224       17.72245 21.00807       19.08680 9.620414 3.998957 10.54784 4.238069 -0.9274311     5.826910 0.02 
1 1 1 4   37 3  o 9.929147 3.443168  17.61653       11.65734 1.383356      102.4  0.000000       0.000000 17.61653       11.65734 ?        ?        9.929147 3.443168 ?              ?        0.00 
1 1 1 4   37 4  o 4.497960 2.189884  -12.91815      8.829579 5.721253      -52.2  -28.30205      17.15172 -7.371249      10.29911 5.781924 2.861315 5.502739 2.592020 0.2791853      3.860789 0.00 
1 1 1 4   37 5  o 5.573577 2.557042  -3.435478      9.042792 2.675793      -31.0  -8.160233      17.28836 -1.655993      10.60990 7.072961 3.339766 6.252789 2.830074 0.8201718      4.377597 0.00 
1 1 1 4   37 6  o 13.94436 2.813745  32.67985       10.58367 5.342354      69.6   58.74299       21.08084 23.89663       12.23775 16.78218 4.431333 11.33109 3.507472 5.451087       5.651466 0.02 
1 1 1 4   37 7  o 14.04107 2.912997  33.65629       11.05258 9.565623      -153.1 81.98428       21.70777 16.74348       12.84174 20.79358 3.879242 9.639002 3.579328 11.15458       5.278267 0.03 
1 1 1 4   37 8  o 8.685805 3.308402  12.54547       11.12461 1.516686      99.0   -2.889406      19.97763 19.48277       13.39329 7.844575 3.667910 10.14096 3.673320 -2.296388      5.191035 0.00 
1 1 1 4   37 9  o 14.15512 2.991634  34.77587       11.46043 10.58195      -46.0  29.81073       21.38566 36.77623       13.57412 11.45707 4.524357 14.06880 3.474283 -2.611729      5.704423 0.03 
1 1 1 4   37 10 o 8.041706 3.580610  4.989947       16.23076 9.666295      93.7   17.08435       19.28272 -24.40622      30.06225 9.751323 4.119790 7.879762 3.878343 1.871561       5.658111 0.01 
1 1 1 4   38 0  o 8.522733 3.537441  11.10209       13.83880 9.065917      175.8  8.292004       18.56414 14.61687       20.76177 8.587914 3.826233 9.417469 4.127260 -0.8295546     5.627995 0.02 
1 1 1 4   38 1  o 5.076274 2.402783  -7.099215      9.050743 6.259019      20.3   10.29148       16.41064 -14.70128      10.85008 8.623590 3.725302 4.947138 2.412778 3.676453       4.438398 0.01 
1 1 1 4   38 2  o 7.503662 3.025753  7.804467       9.766582 5.191624      78.9   5.530549       17.88707 8.770352       11.65775 8.217273 3.701001 7.916434 3.262531 0.3008385      4.933712 0.01 
1 1 1 4   38 3  o 7.949475 3.006532  10.19464       9.147743 3.232101      -147.8 26.56421       18.01706 4.509148       10.61817 10.98421 4.203862 7.035964 3.017469 3.948244       5.174705 0.01 
1 1 1 4   38 4  o 11.42749 3.129411  23.85099       10.28299 2.801289      -9.5   44.05724       19.57634 16.15131       12.08440 13.81027 4.457168 9.329797 3.470715 4.480474       5.649089 0.01 
1 1 1 4   38 5  o 6.761438 2.991251  2.109954       11.14698 5.103259      136.7  0.000000       0.000000 2.109954       11.14698 ?        ?        6.761438 2.991251 ?              ?        0.01 
1 1 1 4   38 6  f 6.925786 3.059493  2.648482       11.62049 5.452227      -95.3  0.000000       0.000000 2.648482       11.62049 ?        ?        6.925786 3.059493 ?              ?        0.01 
1 1 1 4   38 7  o 10.55996 3.282740  20.97239       10.70688 0.4301906     -74.3  0.3349649      19.68182 29.64675       12.76016 7.903326 3.677116 12.35099 3.524577 -4.447668      5.093508 0.00 
1 1 1 4   39 0  o 6.435956 2.949042  -0.8907757     11.97788 10.36638      -178.5 9.090267       17.66641 -9.382478      16.29512 8.314969 3.716698 6.492407 3.114571 1.822562       4.849164 0.02 
1 1 1 4   39 1  o 10.97604 3.170948  22.86569       10.26766 2.151365      35.1   28.76038       18.96102 20.41996       12.21334 10.87508 4.270657 10.04269 3.521601 0.8323956      5.535358 0.01 
1 1 1 5   0  0  o 425.3254 6.313631  25305.06       749.8867 71.54986      0.0    25305.06       749.8867 25305.06       749.8867 425.3254 6.313631 425.3254 6.313631 0.000000       0.000000 0.51 
1 1 1 5   0  1  o 258.8846 3.986947  9371.921       288.2208 125.5358      180.0  9371.921       288.2208 9371.921       288.2208 258.8846 3.986947 258.8846 3.986947 0.000000       0.000000 0.58 
1 1 1 5   0  2  o 164.6508 3.885315  3794.614       178.5067 16.79862      180.0  3794.614       178.5067 3794.614       178.5067 164.6508 3.885315 164.6508 3.885315 0.000000       0.000000 0.07 
1 1 1 5   0  3  o 310.9659 6.677009  13541.82       579.4999 140.4503      180.0  13541.82       579.4999 13541.82       579.4999 310.9659 6.677009 310.9659 6.677009 0.000000       0.000000 0.90 
1 1 1 5   0  4  o 115.2745 2.183287  1858.539       70.25920 0.9831540     180.0  1858.539       70.25920 1858.539       70.25920 115.2745 2.183287 115.2745 2.183287 0.000000       0.000000 0.00 
1 1 1 5   0  5  o 100.0813 2.042877  1401.131       57.06865 16.97437      180.0  1401.131       57.06865 1401.131       57.06865 100.0813 2.042877 100.0813 2.042877 0.000000       0.000000 0.06 
1 1 1 5   0  6  o 277.4358 6.039519  10776.55       467.6392 197.2516      0.0    10776.55       467.6392 10776.55       467.6392 277.4358 6.039519 277.4358 6.039519 0.000000       0.000000 0.91 
1 1 1 5   0  7  o 282.5656 4.339434  11165.04       342.3988 4.808317      180.0  11165.04       342.3988 11165.04       342.3988 282.5656 4.339434 282.5656 4.339434 0.000000       0.000000 0.02 
1 1 1 5   0  8  o 817.4376 16.97052  93805.45       3872.023 266.5269      180.0  93805.45       3872.023 93805.45       3872.023 817.4376 16.97052 817.4376 16.97052 0.000000       0.000000 0.99 
1 1 1 5   0  9  o 243.0281 3.813534  8258.258       258.7937 201.7513      0.0    8258.258       258.7937 8258.258       258.7937 243.0281 3.813534 243.0281 3.813534 0.000000       0.000000 0.46 
1 1 1 5   0  10 o 37.78083 2.238497  201.5040       23.43697 23.05102      180.0  201.5040       23.43697 201.5040       23.43697 37.78083 2.238497 37.78083 2.238497 0.000000       0.000000 0.01 
1 1 1 5   0  11 o 93.81046 2.141476  1231.372       56.06140 123.5735      180.0  1231.372       56.06140 1231.372       56.06140 93.81046 2.141476 93.81046 2.141476 0.000000       0.000000 0.13 
1 1 1 5   0  12 o 54.71634 2.223691  420.3329       33.86613 264.8454      0.0    420.3329       33.86613 420.3329       33.86613 54.71634 2.223691 54.71634 2.223691 0.000000       0.000000 0.18 
1 1 1 5   0  13 f 332.7636 5.059794  15488.29       470.1682 178.3137      0.0    15488.29       470.1682 15488.29       470.1682 332.7636 5.059794 332.7636 5.059794 0.000000       0.000000 0.65 
1 1 1 5   0  14 f 289.2416 4.477456  11703.08       361.6332 48.72609      0.0    11703.08       361.6332 11703.08       361.6332 289.2416 4.477456 289.2416 4.477456 0.000000       0.000000 0.21 
1 1 1 5   0  15 o 73.76337 2.162226  762.2106       44.47407 12.34382      180.0  762.2106       44.47407 762.2106       44.47407 73.76337 2.162226 73.76337 2.162226 0.000000       0.000000 0.02 
1 1 1 5   0  16 o 63.66541 2.154237  568.3426       38.21891 38.36378      180.0  568.3426       38.21891 568.3426       38.21891 63.66541 2.154237 63.66541 2.154237 0.000000       0.000000 0.05 
1 1 1 5   0  17 o 37.73975 2.656980  202.0233       27.69065 27.66759      180.0  202.0233       27.69065 202.0233       27.69065 37.73975 2.656980 37.73975 2.656980 0.000000       0.000000 0.02 
1 1 1 5   0  18 o 20.53824 4.610137  67.17795       23.09204 117.8907      0.0    67.17795       23.09204 67.17795       23.09204 20.53824 4.610137 20.53824 4.610137 0.000000       0.000000 0.05 
1 1 1 5   0  19 o 183.5206 4.413437  4722.738       225.9982 109.4404      180.0  4722.738       225.9982 4722.738       225.9982 183.5206 4.413437 183.5206 4.413437 0.000000       0.000000 0.43 
1 1 1 5   0  20 o 89.55090 2.290084  1123.162       57.21236 73.30990      0.0    1123.162       57.21236 1123.162       57.21236 89.55090 2.290084 89.55090 2.290084 0.000000       0.000000 0.13 
1 1 1 5   0  21 o 42.25121 2.914711  253.2101       34.02451 41.41339      180.0  253.2101       34.02451 253.2101       34.02451 42.25121 2.914711 42.25121 2.914711 0.000000       0.000000 0.04 
1 1 1 5   0  22 o 50.95216 4.248136  371.2496       59.47242 58.47482      0.0    371.2496       59.47242 371.2496       59.47242 50.95216 4.248136 50.95216 4.248136 0.000000       0.000000 0.06 
1 1 1 5   0  23 o 29.51947 4.069402  128.8613       31.74868 30.99426      0.0    128.8613       31.74868 128.8613       31.74868 29.51947 4.069402 29.51947 4.069402 0.000000       0.000000 0.02 
1 1 1 5   0  25 o 15.42226 6.200601  46.57983       25.99462 45.87913      180.0  46.57983       25.99462 46.57983       25.99462 15.42226 6.200601 15.42226 6.200601 0.000000       0.000000 0.02 
1 1 1 5   0  26 o 87.21426 2.439986  1068.446       59.34938 93.60901      0.0    1068.446       59.34938 1068.446       59.34938 87.21426 2.439986 87.21426 2.439986 0.000000       0.000000 0.25 
1 1 1 5   0  27 o 12.10581 5.938193  30.84260       23.84784 56.36123      180.0  30.84260       23.84784 30.84260       23.84784 12.10581 5.938193 12.10581 5.938193 0.000000       0.000000 0.02 
1 1 1 5   0  28 o 63.93336 2.434739  576.7757       43.34671 21.96478      0.0    576.7757       43.34671 576.7757       43.34671 63.93336 2.434739 63.93336 2.434739 0.000000       0.000000 0.05 
1 1 1 5   0  29 o 6.640838 4.223412  2.309720       17.15648 3.146772      0.0    2.309720       17.15648 2.309720       17.15648 6.640838 4.223412 6.640838 4.223412 0.000000       0.000000 0.00 
1 1 1 5   0  30 o 28.97280 2.917546  122.4010       23.02447 12.02003      180.0  122.4010       23.02447 122.4010       23.02447 28.97280 2.917546 28.97280 2.917546 0.000000       0.000000 0.01 
1 1 1 5   0  31 o 18.98135 4.367670  59.19879       20.16430 16.15476      0.0    59.19879       20.16430 59.19879       20.16430 18.98135 4.367670 18.98135 4.367670 0.000000       0.000000 0.01 
1 1 1 5   0  32 o 11.10685 5.266624  26.85213       18.56131 23.03943      0.0    26.85213       18.56131 26.85213       18.56131 11.10685 5.266624 11.10685 5.266624 0.000000       0.000000 0.01 
1 1 1 5   0  33 o 6.122221 4.028375  -1.836963      17.50427 16.16119      0.0    -1.836963      17.50427 -1.836963      17.50427 6.122221 4.028375 6.122221 4.028375 0.000000       0.000000 0.00 
1 1 1 5   1  0  o 182.0598 2.086138  4631.000       106.1128 83.66989      -19.1  4658.204       150.8153 4604.331       149.3281 182.5798 2.956528 181.5211 2.944446 1.058655       4.172627 0.27 
1 1 1 5   1  1  o 135.6567 1.683036  2571.043       63.78895 43.12405      139.4  2619.033       91.49465 2525.653       88.98028 136.9096 2.391945 134.4470 2.368819 2.462601       3.366408 0.12 
1 1 1 5   1  2  o 266.7051 4.094862  9943.724       305.1276 41.80830      -37.5  9617.350       416.9306 10320.13       447.7467 262.2058 5.691289 271.6032 5.900470 -9.397461      8.197946 0.26 
1 1 1 5   1  3  o 201.7103 2.281623  5685.248       128.5827 86.94199      74.0   5649.298       180.7772 5722.059       182.9288 201.0457 3.218385 202.3357 3.235928 -1.289993      4.563905 0.52 
1 1 1 5   1  4  o 191.4358 2.194600  5120.884       117.3787 153.0403      1.2    5254.050       169.9501 4999.420       162.3106 193.8815 3.137430 189.1273 3.071721 4.754272       4.390779 0.74 
1 1 1 5   1  5  o 225.6104 2.902823  7113.754       182.9745 77.95544      -0.5   7421.172       329.4657 6976.648       220.0257 230.3219 5.119931 223.4013 3.525143 6.920609       6.216135 0.55 
1 1 1 5   1  6  o 447.0110 4.689796  27941.05       585.7106 140.2600      -176.3 27753.74       822.3599 28133.88       834.4113 445.2952 6.610024 448.3276 6.661528 -3.032410      9.384475 0.84 
1 1 1 5   1  7  o 327.0972 4.043466  14954.24       369.5230 107.2802      117.5  15207.10       651.0654 14834.08       448.8166 329.6718 7.068577 325.7384 4.931614 3.933411       8.618910 0.51 
1 1 1 5   1  9  f 438.2377 4.609520  26842.15       564.3860 111.6691      -13.1  26791.40       796.3360 26893.38       800.0012 437.7143 6.511706 438.5453 6.529281 -0.8310547     9.221379 0.44 
1 1 1 5   1  10 o 333.2423 4.120155  15519.83       383.6052 73.18404      16.5   15667.92       474.2469 15239.57       652.4069 334.7917 5.070130 330.0823 7.074333 4.709381       8.703586 0.25 
1 1 1 5   1  11 f 170.1180 2.050195  4043.274       97.44427 186.4888      -69.5  3984.702       136.0534 4104.965       139.6303 168.8716 2.883646 171.4006 2.915791 -2.528976      4.100884 0.33 
1 1 1 5   1  12 o 376.9648 4.004883  19861.76       421.7950 54.59798      175.9  19631.52       589.2104 20103.76       604.0842 374.6746 5.628664 379.1488 5.702653 -4.474243      8.012622 0.24 
1 1 1 5   1  13 f 89.61413 1.787770  1122.011       44.76092 24.76265      66.5   1119.725       54.52269 1126.735       78.39229 89.51966 2.179957 89.73454 3.131620 -0.2148819     3.815660 0.03 
1 1 1 5   1  14 o 394.0699 4.183108  21718.63       460.5567 65.39251      69.5   21689.56       650.4348 21747.86       652.2201 393.5775 5.915107 394.1049 5.923407 -0.5273438     8.371096 0.37 
1 1 1 5   1  15 o 351.3696 3.764322  17270.25       369.5403 135.3243      169.5  17080.33       516.7682 17469.01       528.6522 349.2002 5.296762 353.1401 5.358117 -3.939880      7.534262 0.62 
1 1 1 5   1  16 o 207.6413 2.777291  6029.259       161.1187 11.65129      -140.3 6321.173       291.4798 5900.823       193.3409 212.3715 4.912486 205.3669 3.369631 7.004578       5.957091 0.05 
1 1 1 5   1  17 o 148.7909 1.920171  3094.574       79.82285 34.54948      119.0  3115.799       113.3747 3073.711       112.4047 149.2542 2.718809 148.2431 2.713933 1.011169       3.841530 0.12 
1 1 1 5   1  18 o 120.2847 1.991757  2022.678       66.93568 56.22401      79.5   2079.685       117.6282 1995.378       81.39988 121.8274 3.459359 119.4479 2.439126 2.379509       4.232789 0.15 
1 1 1 5   1  19 o 88.06165 1.597219  1083.901       39.29724 52.47797      -16.7  1082.425       55.57420 1085.377       55.57518 87.94863 2.263572 88.06879 2.260514 -0.1201553     3.199013 0.11 
1 1 1 5   1  20 o 162.4485 2.360181  3691.420       107.1204 77.23547      -162.6 3686.531       131.5602 3701.037       184.5181 162.2855 2.901576 162.3956 4.070017 -0.1101227     4.998418 0.25 
1 1 1 5   1  21 o 184.6211 2.247945  4768.243       115.9519 64.76934      -162.8 4821.973       165.4888 4716.428       162.5132 185.5249 3.192682 183.4869 3.170098 2.037964       4.499193 0.24 
1 1 1 5   1  22 o 175.4040 2.188110  4304.979       107.2308 90.85523      -2.8   4285.609       150.8917 4324.741       152.4142 174.8671 3.088491 175.6605 3.105565 -0.7933807     4.379875 0.31 
1 1 1 5   1  23 f 65.94147 2.095198  609.1577       38.55165 83.46793      115.6  631.4088       45.85823 555.5375       71.18793 67.10175 2.450205 62.71333 4.085129 4.388412       4.763590 0.12 
1 1 1 5   1  24 o 91.31384 2.472199  1169.639       63.01315 30.37530      -133.1 1169.639       63.01315 0.000000       0.000000 91.31384 2.472199 ?        ?        ?              ?        0.06 
1 1 1 5   1  25 o 39.50597 2.617022  220.1764       28.72275 4.169610      -40.2  257.2393       60.41981 209.3549       32.64775 42.14399 5.244514 38.44757 3.064646 3.696419       6.074289 0.00 
1 1 1 5   1  26 o 75.15629 1.710616  791.5569       35.91938 64.40072      38.5   732.2269       49.61478 856.9026       52.06940 72.12119 2.465907 78.04398 2.390809 -5.922791      3.434627 0.15 
1 1 1 5   1  27 o 25.99425 2.528203  96.12705       18.12947 57.31995      -129.9 104.0611       25.32803 87.79111       25.96160 26.85573 3.455620 24.51541 3.922550 2.340317       5.227591 0.05 
1 1 1 5   1  28 f 26.40615 2.377212  99.25790       17.35060 42.89819      32.7   98.40371       24.38139 100.1343       24.69654 26.03147 3.436181 26.25913 3.449582 -0.2276573     4.868979 0.04 
1 1 1 5   1  29 o 8.623405 3.501079  4.824007       13.17731 25.34270      -129.1 7.802054       18.87897 1.994762       18.40127 10.37467 4.198430 9.482182 4.016170 0.8924837      5.810029 0.01 
1 1 1 5   1  30 o 37.96741 1.759371  203.9237       18.61216 4.949061      62.7   207.3180       26.50266 200.6205       26.14415 38.04016 2.507641 37.41518 2.515633 0.6249809      3.551996 0.01 
1 1 1 5   1  31 o 26.97021 2.071112  104.0694       15.48684 11.98919      1.0    95.35898       21.20768 114.0212       22.66863 25.46471 3.040905 27.91095 2.951630 -2.446243      4.237833 0.01 
1 1 1 5   1  32 o 21.81259 2.353594  69.07488       14.11650 13.90055      91.7   61.25303       19.78064 77.19324       20.15205 19.99937 3.675482 22.69738 3.272243 -2.698006      4.921051 0.01 
1 1 1 5   1  33 f 9.399078 3.683072  9.177801       14.07652 20.93540      -120.7 10.72499       23.02364 8.254221       17.78852 11.17132 4.592459 9.954833 4.058040 1.216492       6.128488 0.01 
1 1 1 5   2  0  o 312.0525 3.331959  13608.55       290.4946 110.3017      -40.1  13642.50       411.8446 13574.94       409.8059 312.3779 4.718916 311.6041 4.707217 0.7738037      6.665287 0.57 
1 1 1 5   2  1  o 218.0265 2.843179  6642.584       173.1906 172.2105      10.8   7809.030       243.6966 5452.250       246.1793 236.3699 3.690170 197.4822 4.461826 38.88768       5.790099 0.64 
1 1 1 5   2  2  o 292.9841 3.150866  11996.64       257.9198 200.2461      -23.7  12002.92       364.9070 11990.37       364.6006 292.9963 4.457684 292.8432 4.456269 0.1531067      6.303116 0.81 
1 1 1 5   2  3  o 108.7254 1.484348  1651.557       45.08971 53.67739      -125.1 1653.036       63.68818 1650.071       63.84507 108.7678 2.095791 108.6701 2.102842 0.9768677E-01  2.968886 0.21 
1 1 1 5   2  4  o 199.0512 2.260796  5536.535       125.7294 9.400112      -0.5   5497.873       176.5884 5576.285       179.0537 198.3262 3.186921 199.7347 3.208625 -1.408478      4.522360 0.07 
1 1 1 5   2  5  o 142.1425 2.037551  2823.100       80.91766 88.55179      114.4  2853.625       100.0204 2765.275       137.6635 142.9008 2.505206 140.6484 3.503265 2.252319       4.306846 0.40 
1 1 1 5   2  6  o 359.3529 5.399025  18061.77       542.0601 47.12859      -37.7  0.000000       0.000000 18061.77       542.0601 ?        ?        359.3529 5.399025 ?              ?        0.40 
1 1 1 5   2  7  o 264.1461 2.889354  9749.499       213.2337 36.10428      -83.2  9775.472       302.4491 9723.830       300.6748 264.4632 4.093325 263.7641 4.080097 0.6990356      5.779490 0.15 
1 1 1 5   2  8  o 164.7345 1.978754  3791.333       91.07244 22.79173      13.8   3776.085       128.2588 3806.840       129.3398 164.3949 2.792466 165.0629 2.804608 -0.6679535     3.957738 0.04 
1 1 1 5   2  9  o 144.7723 1.822268  2928.100       73.70694 305.3293      -129.6 2860.044       102.1333 3002.067       106.4770 143.0745 2.555020 146.5835 2.599921 -3.508942      3.645232 0.41 
1 1 1 5   2  10 o 372.5151 3.954770  19392.87       411.6006 79.30227      -170.1 19247.26       577.4673 19543.24       586.8277 371.0410 5.570506 373.8806 5.617808 -2.839569      7.911403 0.30 
1 1 1 5   2  11 o 364.3669 4.478451  18557.03       455.9083 73.19489      57.4   18452.23       555.0113 18774.46       799.4248 363.2852 5.468185 366.2800 7.811844 -2.994781      9.535511 0.28 
1 1 1 5   2  12 o 170.9834 2.388282  4084.834       114.0907 109.9813      134.6  4150.081       141.3105 3962.669       193.3620 172.3348 2.934881 168.3745 4.110398 3.960327       5.050634 0.23 
1 1 1 5   2  13 o 296.0878 3.217395  12252.76       266.1557 67.76620      161.6  12324.90       378.4350 12182.16       374.3994 296.8848 4.562391 295.1619 4.540085 1.722839       6.436442 0.26 
1 1 1 5   2  14 o 178.6647 2.141643  4460.617       106.9047 56.27580      -102.0 4531.076       153.0848 4393.548       149.3563 180.0414 3.043328 177.2891 3.015301 2.752365       4.284144 0.16 
1 1 1 5   2  15 o 283.4918 3.103004  11237.63       245.7727 159.5713      -61.8  11205.53       346.4942 11270.14       348.6661 282.9527 4.382998 283.7655 4.397839 -0.8128052     6.208998 0.61 
1 1 1 5   2  16 o 172.6882 2.104964  4168.446       101.5590 105.0246      -26.5  4183.453       144.0235 4153.603       143.2318 172.9451 2.980673 172.3274 2.974914 0.6177063      4.211238 0.37 
1 1 1 5   2  17 o 97.48858 1.859953  1328.439       50.66016 116.4682      118.0  1254.495       87.24740 1366.050       62.22433 94.61963 3.305430 98.84554 2.253162 -4.225906      4.000325 0.25 
1 1 1 5   2  18 o 60.12092 1.586822  505.5253       26.63084 137.5845      -92.8  516.7062       37.94090 494.6675       37.38857 60.74767 2.239293 59.43522 2.255657 1.312450       3.178431 0.18 
1 1 1 5   2  19 o 211.9655 2.464380  6284.567       145.9431 138.1647      105.4  6245.101       205.2017 6324.964       207.6089 211.1629 3.478184 212.5058 3.496747 -1.342941      4.932038 0.53 
1 1 1 5   2  20 o 79.42023 1.620737  881.6978       35.96289 46.74501      -90.1  857.0081       50.38933 907.3303       51.34247 78.24088 2.307644 80.50880 2.284873 -2.267921      3.247440 0.08 
1 1 1 5   2  21 f 90.95418 2.317183  1158.161       58.83557 57.06987      79.1   1118.714       84.94805 1194.530       81.56702 89.27676 3.411963 92.28606 3.168196 -3.009300      4.656067 0.11 
1 1 1 5   2  22 o 39.14683 2.603208  215.5217       28.31013 20.70699      -38.8  227.7517       33.18666 182.8366       54.25301 40.20720 2.975343 35.55929 5.649597 4.647903       6.385187 0.02 
1 1 1 5   2  23 o 110.2001 2.516208  1701.034       77.47105 61.73240      -102.4 1701.034       77.47105 0.000000       0.000000 110.2001 2.516208 ?        ?        ?              ?        0.15 
1 1 1 5   2  24 o 66.22891 1.765691  614.2668       32.64267 74.24416      70.9   641.7098       46.15982 586.8148       46.16758 67.61682 2.447460 64.64127 2.561398 2.975548       3.542714 0.11 
1 1 1 5   2  25 o 56.08938 2.013612  441.5136       31.50373 17.18727      39.3   436.3710       49.62422 444.9854       40.77420 55.56464 3.210238 56.22345 2.602778 -0.6588020     4.132806 0.03 
1 1 1 5   2  26 o 53.41459 2.240068  401.4535       33.35545 67.05649      -118.7 521.1626       71.98952 368.7288       37.63950 60.32689 4.299356 51.11364 2.644695 9.213245       5.047660 0.11 
1 1 1 5   2  27 o 22.40888 2.833625  72.05093       17.34483 51.18565      87.2   61.18740       24.25189 83.42612       24.81644 20.27372 4.407538 23.90096 3.846853 -3.627247      5.850185 0.04 
1 1 1 5   2  28 o 16.60327 3.380600  40.73910       15.14831 47.84313      -31.0  43.46966       22.70440 38.54838       20.33653 16.99566 4.648356 16.04285 4.403939 0.9528046      6.403272 0.03 
1 1 1 5   2  29 o 26.41947 2.415337  99.83842       17.63140 33.14899      170.2  93.84206       23.94144 106.9443       26.06249 25.29160 3.480336 27.00580 3.539302 -1.714207      4.963809 0.04 
1 1 1 5   2  30 o 12.30536 3.574003  22.60336       13.01194 22.27938      98.4   4.989860       17.70138 43.30867       19.19223 9.664737 4.005158 16.80368 4.120153 -7.138946      5.746038 0.01 
1 1 1 5   2  31 o 25.46242 2.140424  92.98740       15.08602 29.81726      -135.5 88.81001       20.65553 97.76342       22.08595 24.54393 3.079816 25.74352 3.135287 -1.199591      4.394917 0.03 
1 1 1 5   2  32 o 11.66798 3.529441  20.55817       12.48345 23.28685      -93.8  40.00510       17.05163 -1.903323      18.32566 16.02207 3.856035 8.812626 3.869413 7.209442       5.462725 0.01 
1 1 1 5   2  33 o 13.19760 3.896522  27.15994       15.35701 8.613992      -56.3  35.21524       30.39716 24.39928       17.79500 15.10801 5.524703 12.69761 4.257174 2.410398       6.974660 0.00 
1 1 1 5   3  0  o 189.4073 2.486188  5012.800       131.5654 26.70296      171.7  5050.677       162.3913 4940.446       224.4422 190.1097 3.057368 187.9905 4.273244 2.119141       5.254342 0.11 
1 1 1 5   3  1  o 236.3320 3.002541  7805.374       198.2542 128.9750      -73.4  8131.588       356.0759 7658.814       238.6697 241.1224 5.285598 234.0812 3.649387 7.041199       6.423050 0.60 
1 1 1 5   3  3  o 182.9982 2.441913  4679.704       124.8498 42.51392      56.3   4791.459       155.9461 4480.203       208.3591 185.1544 3.014601 178.9984 4.166318 6.155930       5.142570 0.29 
1 1 1 5   3  4  o 317.3050 3.924407  14077.28       347.9059 163.1539      -145.0 13866.48       593.8146 14187.46       429.3038 314.6475 6.754850 318.4723 4.824832 -3.824799      8.301024 0.87 
1 1 1 5   3  5  o 270.5929 2.943247  10233.05       222.5123 59.17050      69.6   10172.96       312.9931 10294.46       316.3942 269.7383 4.153185 271.3432 4.173483 -1.604919      5.887861 0.46 
1 1 1 5   3  6  o 418.7377 4.408419  24513.03       515.7458 28.35967      -87.2  24480.88       728.3972 24545.36       730.3562 418.3034 6.232553 418.8530 6.241116 -0.5496521     8.820218 0.27 
1 1 1 5   3  7  o 439.6118 6.535531  27031.15       802.7144 155.3635      -102.2 0.000000       0.000000 27031.15       802.7144 ?        ?        439.6118 6.535531 ?              ?        0.70 
1 1 1 5   3  8  f 472.0884 4.944837  31152.04       652.2079 200.4839      -24.3  31195.28       923.5884 31109.04       921.1390 472.2745 6.999599 471.6219 6.990695 0.6525879      9.892633 0.71 
1 1 1 5   3  9  o 275.9805 3.014927  10642.24       232.4695 149.1683      -130.7 10596.07       327.2513 10689.26       330.2929 275.3514 4.253860 276.5590 4.274651 -1.207550      6.030586 0.38 
1 1 1 5   3  10 o 789.0802 8.166334  87132.40       1800.359 195.8122      33.0   87215.44       2548.382 87049.66       2543.809 788.7664 11.56392 788.0187 11.55413 0.7476807      16.34693 0.83 
1 1 1 5   3  11 o 402.2103 4.911839  22615.06       551.9607 137.7372      -175.2 22685.05       677.8954 22477.40       950.7600 402.7596 6.024292 400.6995 8.492612 2.060089       10.41233 0.53 
1 1 1 5   3  12 o 137.1030 2.068328  2626.287       79.22776 7.667305      -80.0  2663.091       98.06584 2557.115       134.4405 138.0549 2.542465 135.2181 3.561746 2.836823       4.376090 0.01 
1 1 1 5   3  13 o 353.7903 3.780734  17497.76       373.7084 145.0180      105.1  17352.16       523.8928 17648.61       533.2380 352.1918 5.324176 355.1830 5.373512 -2.991150      7.564487 0.57 
1 1 1 5   3  14 o 96.51641 2.200217  1301.771       59.33043 110.6439      -40.7  1301.771       59.33043 0.000000       0.000000 96.51641 2.200217 ?        ?        ?              ?        0.17 
1 1 1 5   3  15 o 202.0566 2.713340  5707.684       153.1750 15.88645      -91.2  5755.896       267.1130 5684.063       186.9714 202.7512 4.715425 201.5996 3.319516 1.151535       5.766664 0.06 
1 1 1 5   3  16 o 58.84229 2.211529  484.7060       36.29271 19.69657      -96.4  0.000000       0.000000 484.7060       36.29271 ?        ?        58.84229 2.211529 ?              ?        0.03 
1 1 1 5   3  17 f 124.1022 1.742044  2152.611       60.40174 28.90852      -72.1  2167.076       85.77868 2138.385       85.06768 124.4859 2.466313 123.6593 2.462220 0.8265915      3.485000 0.08 
1 1 1 5   3  18 o 153.1475 2.266976  3279.708       96.99907 54.80114      45.2   3051.733       158.9404 3415.011       122.4455 147.5389 3.859135 156.2330 2.805171 -8.694168      4.770944 0.18 
1 1 1 5   3  19 o 65.80728 1.606589  605.3021       29.53858 32.76803      108.2  636.2568       42.29108 575.8167       41.27516 67.41351 2.248533 64.12402 2.307629 3.289490       3.221964 0.05 
1 1 1 5   3  20 o 56.23716 1.690754  442.5128       26.53513 66.96860      -36.8  447.4976       37.67240 437.6046       37.38197 56.50819 2.391576 55.87830 2.400059 0.6298904      3.388202 0.08 
1 1 1 5   3  21 o 125.3515 2.118146  2197.884       74.18163 74.32110      92.5   2297.019       92.26736 2016.664       124.7487 128.1073 2.577883 119.8520 3.730001 8.255379       4.534136 0.19 
1 1 1 5   3  22 o 138.5834 2.190840  2687.419       84.82671 135.3316      -86.7  2633.058       103.3485 2799.649       148.4958 137.1149 2.697792 141.1652 3.768465 -4.050278      4.634588 0.35 
1 1 1 5   3  23 o 189.2306 2.316906  5013.970       122.4928 75.12720      4.9    5017.678       172.8326 5010.227       173.6322 189.0807 3.271656 188.9354 3.289320 0.1452332      4.639327 0.31 
1 1 1 5   3  24 o 167.6588 2.162309  3937.638       101.2873 41.31705      67.9   3838.333       140.5084 4045.063       146.1413 165.3075 3.042278 169.6885 3.082547 -4.380951      4.330998 0.16 
1 1 1 5   3  25 o 51.45592 1.886672  371.4825       27.07738 57.82839      -151.6 358.8965       38.15337 384.2547       38.43459 50.45734 2.716450 52.22672 2.642606 -1.769379      3.789785 0.09 
1 1 1 5   3  26 o 47.49388 1.908272  316.9035       25.26991 40.82670      27.3   332.0607       36.37921 302.7712       35.12773 48.48344 2.696267 46.28276 2.728672 2.200680       3.836079 0.06 
1 1 1 5   3  27 o 32.86618 2.748314  153.6208       25.00550 7.294665      60.6   158.7932       56.20716 152.3444       27.92072 32.23405 6.466305 32.65055 3.097790 -0.4164963     7.170035 0.01 
1 1 1 5   3  28 o 26.81907 2.324521  102.3264       17.24577 28.37321      -144.7 106.3931       24.80637 98.52217       23.99239 27.09623 3.347886 26.05252 3.375464 1.043718       4.754166 0.03 
1 1 1 5   3  29 o 58.08010 2.124275  477.7553       34.41254 33.49295      -178.7 501.0771       39.82807 409.0620       68.35415 59.36876 2.406142 52.34035 4.725142 7.028412       5.302497 0.08 
1 1 1 5   3  30 o 21.97697 2.554263  69.88644       15.39169 16.86585      -29.1  66.48655       20.19933 74.59367       23.76769 21.09879 3.552731 22.20964 3.976337 -1.110847      5.332274 0.02 
1 1 1 5   3  31 o 31.06567 1.952568  137.5994       16.86147 18.46615      -177.4 116.8862       22.54805 163.8771       25.39676 28.27602 2.894995 33.60225 2.728660 -5.326235      3.978263 0.02 
1 1 1 5   3  32 o 16.53656 2.947168  40.97007       13.11699 33.43585      -22.4  44.58202       18.20029 37.06635       18.92115 16.89268 3.930466 15.31633 4.264775 1.576344       5.799730 0.02 
1 1 1 5   3  33 o 7.389161 3.221373  -0.9667228     12.50376 24.57081      138.8  0.9366041      17.75487 -2.839538      17.61198 8.963183 3.873446 8.488098 3.757287 0.4750853      5.396369 0.01 
1 1 1 5   4  0  o 99.66326 1.394219  1387.678       38.82192 143.5513      145.8  1354.542       54.15282 1422.715       55.68419 98.46190 1.968530 100.9092 1.975106 -2.447273      2.788576 0.35 
1 1 1 5   4  1  o 62.67864 1.658360  549.2648       29.01533 84.01768      126.1  0.000000       0.000000 549.2648       29.01533 ?        ?        62.67864 1.658360 ?              ?        0.15 
1 1 1 5   4  2  o 133.6563 1.929053  2496.026       72.03516 136.8248      -93.8  2556.092       90.01624 2389.060       120.1244 135.2476 2.382212 130.6939 3.292387 4.553680       4.063834 0.57 
1 1 1 5   4  3  o 126.3913 2.384582  2232.334       84.20541 58.82315      -70.6  3355.378       159.0983 1795.328       99.24552 154.9205 3.675749 113.2896 3.138547 41.63084       4.833384 0.29 
1 1 1 5   4  4  o 119.3695 1.812813  1990.892       60.45849 64.09933      40.7   1929.135       72.55029 2131.248       109.3732 117.4983 2.210023 123.4415 3.173944 -5.943153      3.867573 0.28 
1 1 1 5   4  5  o 223.0470 2.489309  6951.851       155.1265 36.10698      -172.1 6881.098       217.2583 7025.440       221.5692 221.8772 3.504716 224.1910 3.537370 -2.313828      4.979560 0.23 
1 1 1 5   4  6  o 601.5474 6.251206  50620.36       1050.617 231.9699      -6.8   50404.26       1479.163 50840.39       1492.521 599.8477 8.826005 602.4293 8.867550 -2.581604      12.51127 0.90 
1 1 1 5   4  7  o 664.8367 6.896973  61826.97       1281.104 216.6309      170.7  61912.63       1814.723 61741.87       1808.801 664.8607 9.769422 663.9464 9.750949 0.9142456      13.80299 0.86 
1 1 1 5   4  8  o 721.3798 8.630245  72826.34       1739.394 212.8043      -18.0  73505.13       3041.157 72496.34       2120.469 723.4116 15.04675 719.4247 10.54959 3.986938       18.37657 0.83 
1 1 1 5   4  9  o 289.8817 3.146096  11741.64       254.8025 207.4743      60.1   11721.60       359.5461 11761.85       361.1494 289.5991 4.443718 290.0955 4.455898 -0.4963379     6.292984 0.54 
1 1 1 5   4  10 o 246.4003 3.155895  8483.598       217.2574 87.54468      -113.1 8533.934       267.2823 8385.580       372.9814 247.1134 3.871356 244.9073 5.450978 2.206039       6.685848 0.23 
1 1 1 5   4  11 o 330.4726 3.545994  15262.33       327.4043 109.5591      11.5   15062.55       456.4274 15474.08       469.9059 328.2407 4.977009 332.6905 5.055448 -4.449799      7.094235 0.40 
1 1 1 5   4  12 f 287.9586 3.136212  11587.91       252.3169 108.3428      50.9   11466.59       352.9137 11714.77       360.8796 286.3944 4.410554 289.4745 4.462120 -3.080139      6.274034 0.36 
1 1 1 5   4  13 o 337.1705 4.175394  15896.11       393.3307 118.2329      -72.9  15673.92       474.8889 16381.58       701.9419 334.7299 5.077930 341.9415 7.347482 -7.211578      8.931454 0.50 
1 1 1 5   4  14 o 191.3676 2.602203  5118.542       139.1298 72.92844      86.6   4909.890       231.8315 5235.991       173.9341 187.3329 4.429428 193.5237 3.216915 -6.190811      5.474338 0.23 
1 1 1 5   4  15 o 191.6102 2.255617  5131.732       120.7521 35.28644      33.9   5033.729       167.4691 5237.859       174.2726 189.7200 3.159443 193.5243 3.223167 -3.804230      4.513412 0.12 
1 1 1 5   4  16 o 139.0813 1.836756  2703.594       71.37254 96.77400      -166.6 2663.429       99.59747 2745.992       102.3300 138.0098 2.583019 140.1308 2.613717 -2.121033      3.674711 0.29 
1 1 1 5   4  17 o 99.25209 2.274877  1377.382       63.08244 49.15433      9.5    0.000000       0.000000 1377.382       63.08244 ?        ?        99.25209 2.274877 ?              ?        0.11 
1 1 1 5   4  18 o 107.4882 1.651249  1614.872       49.58885 19.27203      67.4   1673.010       71.33678 1560.510       68.98098 109.3763 2.334422 105.6347 2.337286 3.741600       3.303396 0.05 
1 1 1 5   4  19 o 164.3549 2.383285  3778.279       109.4384 67.01383      -107.7 3985.586       197.3836 3686.265       131.5016 168.5815 4.190737 162.2921 2.900167 6.289368       5.096395 0.23 
1 1 1 5   4  20 o 208.6771 2.841811  6095.658       165.6841 104.5587      -25.2  6130.384       203.3496 6027.076       285.7719 209.1638 3.479733 207.0719 4.939552 2.091873       6.042161 0.42 
1 1 1 5   4  21 o 29.12313 2.540863  119.6085       20.46747 26.86037      74.0   123.1379       28.99982 116.1055       28.89124 29.41581 3.603801 28.53415 3.711915 0.8816586      5.173557 0.02 
1 1 1 5   4  22 o 101.1904 1.952777  1432.370       55.20812 72.82648      -154.5 1377.792       67.25236 1545.154       96.67691 99.20690 2.426358 104.9139 3.302328 -5.706970      4.097876 0.15 
1 1 1 5   4  23 o 85.93594 2.287276  1034.817       54.86786 70.58429      106.6  1053.402       78.55758 1017.117       76.66669 86.56975 3.253754 85.06718 3.231650 1.502563       4.585900 0.14 
1 1 1 5   4  24 o 132.9521 2.248233  2477.028       83.51167 47.76128      -40.8  2501.612       100.8634 2423.435       148.9217 133.5171 2.703871 130.9777 4.074538 2.539383       4.890069 0.15 
1 1 1 5   4  25 o 58.91834 1.809956  486.7929       29.75870 12.05828      -28.5  509.1760       42.35396 464.9692       41.82141 60.15146 2.525833 57.46141 2.611852 2.690056       3.633401 0.02 
1 1 1 5   4  26 o 73.18935 1.745821  750.9559       35.69919 13.85952      91.4   751.1524       51.14272 750.7692       49.85448 73.01910 2.510632 73.01575 2.447321 0.3349304E-02  3.506088 0.03 
1 1 1 5   4  27 o 103.9198 1.775658  1515.995       51.55470 3.187814      -109.3 1546.990       73.58273 1486.109       72.25414 104.7205 2.514974 102.6373 2.519688 2.083176       3.560045 0.01 
1 1 1 5   4  28 o 53.89473 3.145537  415.6657       47.15851 26.70792      -135.1 440.3814       66.41813 390.5378       66.96970 54.88536 4.367300 51.48291 4.707964 3.402451       6.421700 0.06 
1 1 1 5   4  29 o 18.59673 2.970423  50.65619       14.91454 20.69218      91.0   28.31314       20.89613 73.85857       21.29418 14.00306 4.610794 22.35903 3.525421 -8.355968      5.804137 0.02 
1 1 1 5   4  30 o 22.76557 2.372122  74.62952       14.86676 31.22388      -25.2  70.25249       20.77212 79.22617       21.28689 21.68926 3.550622 23.11952 3.396709 -1.430264      4.913710 0.03 
1 1 1 5   4  31 o 16.30971 3.405448  40.37984       15.01611 38.20020      109.6  37.24179       18.94657 45.68050       24.62436 15.44548 4.255062 16.92635 4.916756 -1.480869      6.502311 0.03 
1 1 1 5   4  32 o 23.43346 2.265188  79.47242       14.64568 5.524804      -22.7  103.1203       20.64997 55.53766       20.77483 26.47705 2.835620 18.82386 4.068999 7.653196       4.959586 0.01 
1 1 1 5   4  33 o 10.05631 3.585166  13.74762       12.70077 16.22065      -157.0 13.43544       17.81065 14.07062       18.11646 10.73668 4.161129 10.88373 4.202481 -0.1470413     5.914038 0.01 
1 1 1 5   5  0  o 432.7205 4.539009  26186.02       548.7561 218.6272      37.4   26647.11       790.3699 25756.88       762.4970 436.2661 6.484375 428.9345 6.362625 7.331604       9.084608 0.93 
1 1 1 5   5  1  o 95.79174 1.372581  1281.986       36.73473 70.54890      -44.2  1295.493       52.28930 1268.824       51.61868 96.28985 1.943666 95.29365 1.938796 0.9962006      2.745317 0.26 
1 1 1 5   5  2  f 186.2941 2.474060  4849.934       128.7716 58.18911      -175.3 4833.501       223.0950 4858.144       157.6925 185.9106 4.295116 186.4349 3.027422 -0.5243683     5.254837 0.41 
1 1 1 5   5  3  o 427.6558 6.357619  25608.56       759.6257 61.09214      -3.1   25608.56       759.6257 0.000000       0.000000 427.6558 6.357619 ?        ?        ?              ?        0.71 
1 1 1 5   5  4  o 194.7671 2.222004  5300.570       120.9125 233.5655      62.7   5236.207       168.8943 5368.240       173.1785 193.5569 3.123169 195.9808 3.162785 -2.423859      4.444929 0.81 
1 1 1 5   5  5  o 363.1913 3.852092  18438.16       390.8795 99.65779      76.6   18301.98       548.5164 18578.67       557.1589 361.7385 5.427303 364.4590 5.471666 -2.720520      7.706799 0.67 
1 1 1 5   5  6  o 257.1513 3.995716  9242.243       287.0742 84.21203      -164.9 0.000000       0.000000 9242.243       287.0742 ?        ?        257.1513 3.995716 ?              ?        0.33 
1 1 1 5   5  7  o 382.3019 4.046766  20425.71       432.2404 76.85975      -105.3 20009.94       598.2690 20879.73       625.1790 378.3145 5.660211 386.4420 5.790410 -8.127411      8.097335 0.35 
1 1 1 5   5  8  o 174.7709 2.940547  4267.858       143.5847 17.24607      97.5   4239.579       201.7746 4296.870       204.3690 174.1728 4.146439 175.3453 4.171673 -1.172455      5.881820 0.03 
1 1 1 5   5  9  o 321.2107 3.447332  14417.61       309.3741 157.2826      -172.9 14573.50       442.0129 14267.89       433.1634 322.8924 4.899664 319.4908 4.852691 3.401581       6.896037 0.48 
1 1 1 5   5  10 o 289.2470 3.624306  11691.76       292.8901 104.3126      54.0   11532.80       498.9730 11775.33       361.7726 287.1703 6.219089 290.2511 4.461193 -3.080811      7.653712 0.32 
1 1 1 5   5  11 o 188.2499 2.208654  4951.313       116.1645 125.1590      116.4  4972.750       164.4235 4929.950       164.1395 188.6419 3.119715 187.8282 3.127819 0.8137054      4.417677 0.28 
1 1 1 5   5  12 o 240.5853 2.689074  8088.192       180.7518 140.2598      -74.4  8008.629       252.8300 8171.368       258.5079 239.3634 3.780593 241.7814 3.826838 -2.417969      5.379366 0.40 
1 1 1 5   5  13 o 31.98409 2.394194  143.7548       21.23935 34.16417      -115.0 186.9043       36.74899 122.1119       26.02648 36.37951 3.665500 29.38062 3.223486 6.998896       4.881265 0.02 
1 1 1 5   5  14 o 173.6380 2.103764  4213.415       102.0593 32.60339      -151.0 4125.540       140.9651 4310.222       147.9558 171.7871 2.937043 175.5865 3.015991 -3.799454      4.209801 0.10 
1 1 1 5   5  15 o 153.9066 1.947529  3310.516       83.74369 90.41469      77.5   3325.188       117.9433 3295.598       118.9257 154.2127 2.737426 153.5232 2.772624 0.6895142      3.896274 0.25 
1 1 1 5   5  16 o 147.1924 1.892609  3028.310       77.83181 111.2546      -97.9  3054.589       110.2668 3002.218       109.8758 147.7878 2.670518 146.5145 2.684174 1.273254       3.786352 0.35 
1 1 1 5   5  17 o 92.40820 1.572057  1193.427       40.58724 85.94572      -9.0   1188.672       56.79108 1198.391       58.02692 92.20406 2.204546 92.57877 2.243403 -0.3747177     3.145295 0.18 
1 1 1 5   5  18 o 227.7603 2.596068  7256.649       165.1981 50.35124      -85.1  7270.781       233.5720 7242.504       233.6789 227.8253 3.669508 227.3804 3.678372 0.4449463      5.195740 0.26 
1 1 1 5   5  19 o 62.62750 1.618103  548.6058       28.28904 27.03312      120.3  574.3481       39.76297 522.2224       40.25504 64.04572 2.225555 61.05704 2.364260 2.988682       3.246971 0.04 
1 1 1 5   5  20 o 120.4354 2.045031  2028.461       68.81213 24.67037      87.5   1961.282       117.1385 2063.860       85.03031 118.2410 3.549874 121.4483 2.505945 -3.207329      4.345270 0.06 
1 1 1 5   5  21 o 169.9286 2.135662  4039.520       101.3934 35.58357      -137.1 4096.249       144.3092 3984.210       142.4921 170.9965 3.020619 168.6412 3.024240 2.355301       4.274362 0.12 
1 1 1 5   5  22 o 78.70655 1.933995  866.5701       42.52821 83.72679      161.7  865.8671       70.58606 866.9707       53.28563 78.51264 3.224733 78.65626 2.427651 -0.1436157     4.036384 0.13 
1 1 1 5   5  23 o 72.89426 1.737920  743.3417       35.39435 73.48592      -82.4  777.1199       50.52514 710.7918       49.59808 74.44168 2.432563 71.18286 2.497768 3.258820       3.486576 0.12 
1 1 1 5   5  24 o 32.50213 2.624466  149.1931       23.62967 29.17820      -103.6 157.0476       30.22727 136.8505       37.89156 33.25103 3.297117 30.77428 4.543470 2.476748       5.613743 0.02 
1 1 1 5   5  25 o 56.97379 1.804780  455.2729       28.69208 70.53680      62.9   439.6205       39.47015 472.8125       41.78191 55.87548 2.534950 57.94111 2.587543 -2.065632      3.622341 0.12 
1 1 1 5   5  26 o 16.66115 3.805444  40.98957       17.32454 33.24818      -73.5  48.21069       24.91274 34.22730       24.10826 18.01350 4.845124 15.52874 4.939662 2.484760       6.919211 0.02 
1 1 1 5   5  27 o 14.58495 4.610070  30.49432       21.02736 23.27823      151.8  23.33744       23.07893 65.46520       51.01609 13.54905 4.832568 21.21282 7.208118 -7.663768      8.678172 0.01 
1 1 1 5   5  28 o 53.16554 1.728307  397.9288       25.63802 41.01371      49.8   402.0226       36.80907 394.0715       35.73027 53.22169 2.482296 52.70800 2.432887 0.5136833      3.475734 0.09 
1 1 1 5   5  29 o 30.57870 2.670063  134.3070       22.58280 18.16251      101.5  143.6109       51.02963 132.0412       25.18301 29.92988 6.302021 30.20146 3.025162 -0.2715797     6.990498 0.02 
1 1 1 5   5  30 o 46.26211 2.953322  309.9476       37.97285 9.652418      -138.0 309.9476       37.97285 0.000000       0.000000 46.26211 2.953322 ?        ?        ?              ?        0.02 
1 1 1 5   5  31 o 14.53626 3.341025  32.16944       13.28417 20.67029      46.2   23.82986       17.99509 42.15681       19.69281 12.74065 4.281139 16.39426 4.260838 -3.653617      6.040107 0.01 
1 1 1 5   5  32 o 24.50299 2.452582  87.38651       16.56469 20.04319      -135.4 54.34714       20.08175 157.7238       29.30074 18.64306 3.976789 32.53447 3.267671 -13.89141      5.147089 0.02 
1 1 1 5   5  33 o 9.600803 4.145971  1.845296       20.31189 21.53399      119.5  -11.96058      29.67610 14.01353       27.86048 10.12684 4.640864 12.20831 5.038686 -2.081474      6.850254 0.01 
1 1 1 5   6  0  o 286.8838 4.368980  11510.39       350.1845 96.04698      -21.9  11368.56       488.1576 11660.75       502.6308 284.9529 6.131633 288.5805 6.234064 -3.627625      8.744168 0.74 
1 1 1 5   6  1  o 285.8922 4.368610  11431.29       348.9446 25.73141      178.0  11469.78       495.3878 11393.39       491.5983 286.2034 6.195263 285.2517 6.168384 0.9517212      8.742439 0.30 
1 1 1 5   6  2  o 243.5643 3.090490  8291.870       210.3061 136.2536      -167.7 8314.913       257.9351 8246.171       363.2386 243.8682 3.785684 242.7556 5.355648 1.112656       6.558534 0.78 
1 1 1 5   6  3  o 140.7755 2.456763  2769.336       96.62757 76.34907      -142.7 2769.336       96.62757 0.000000       0.000000 140.7755 2.456763 ?        ?        ?              ?        0.35 
1 1 1 5   6  4  o 284.5729 3.548135  11319.16       282.1009 28.93814      -16.4  11362.44       347.0741 11234.88       484.2547 285.0755 4.357642 283.3533 6.116948 1.722198       7.510399 0.22 
1 1 1 5   6  5  o 371.2899 3.930844  19268.32       407.7648 112.1560      -52.9  19151.57       572.8450 19388.25       580.5656 370.0637 5.540511 372.3404 5.580849 -2.276703      7.864040 0.61 
1 1 1 5   6  6  o 273.2401 4.202940  10434.85       320.8547 261.3251      -148.5 10434.85       320.8547 0.000000       0.000000 273.2401 4.202940 ?        ?        ?              ?        0.70 
1 1 1 5   6  7  o 557.8811 6.711790  43526.11       1046.142 130.3230      68.3   43764.47       1288.087 43064.19       1793.107 559.2477 8.243851 554.3013 11.57843 4.946411       14.21341 0.62 
1 1 1 5   6  8  o 325.5961 3.496859  14814.00       318.1033 152.8096      28.9   14694.52       446.1239 14937.57       453.7038 324.2317 4.924808 326.9004 4.967595 -2.668732      6.995050 0.48 
1 1 1 5   6  9  o 329.0821 3.527661  15133.35       324.3410 98.54095      129.0  14951.87       452.4116 15325.26       465.2321 327.0497 4.951185 331.1046 5.029138 -4.054993      7.057369 0.33 
1 1 1 5   6  10 o 174.8744 2.084830  4272.580       101.8610 98.50528      -158.4 4261.032       143.2469 4284.391       144.8731 174.6266 2.936054 175.1043 2.961285 -0.4776154     4.170086 0.20 
1 1 1 5   6  11 f 152.7113 2.198905  3258.356       93.81850 38.12986      169.0  3380.204       165.0091 3200.151       114.0459 155.5136 3.797770 151.3345 2.697310 4.179092       4.658169 0.07 
1 1 1 5   6  12 o 70.91676 1.743791  702.6537       34.55048 128.7835      -133.3 670.8846       58.12824 720.0089       42.96352 69.21965 3.012925 71.75250 2.145557 -2.532852      3.698802 0.12 
1 1 1 5   6  13 o 81.43235 1.505146  926.4917       34.24415 12.39634      165.8  905.3655       47.18339 950.0049       49.77777 80.46532 2.100590 82.42408 2.163446 -1.958763      3.015456 0.02 
1 1 1 5   6  14 o 45.44274 1.638662  288.9252       20.77079 70.02579      39.2   308.0374       28.88844 268.4708       29.88561 46.89518 2.211107 43.75746 2.454389 3.137722       3.303486 0.06 
1 1 1 5   6  15 o 212.9095 2.445079  6337.530       145.4450 121.1378      -121.8 6250.459       202.5893 6430.144       208.9381 211.3595 3.430709 214.3703 3.488528 -3.010742      4.892811 0.49 
1 1 1 5   6  16 o 285.8782 3.612623  11441.98       288.5457 58.67202      -68.5  11388.43       351.8784 11551.90       504.1494 285.0528 4.418314 286.6053 6.295992 -1.552582      7.691619 0.37 
1 1 1 5   6  17 o 166.0751 2.375854  3857.027       110.2390 67.31222      157.6  3837.120       133.5247 3899.648       195.3743 165.6041 2.885889 166.7498 4.196977 -1.145721      5.093424 0.25 
1 1 1 5   6  18 o 52.54413 1.636300  386.2740       23.99210 70.81715      104.9  382.4794       33.20493 390.4191       34.70465 52.24721 2.280214 52.78223 2.359327 -0.5350189     3.281128 0.09 
1 1 1 5   6  19 o 105.0881 1.665609  1543.743       48.90322 25.65406      -21.9  1603.101       70.04488 1487.294       68.30705 107.0548 2.341851 103.1139 2.371033 3.940956       3.332577 0.06 
1 1 1 5   6  20 o 114.7166 1.734024  1839.881       55.57662 83.86535      -179.9 1906.284       79.73164 1777.128       77.50986 116.7210 2.444956 112.6963 2.461708 4.024689       3.469556 0.20 
1 1 1 5   6  21 o 44.48523 2.545573  277.9340       31.50615 34.80304      -25.6  328.6628       47.51949 238.1421       42.08643 48.27693 3.547850 41.03081 3.711404 7.246117       5.134370 0.03 
1 1 1 5   6  22 o 93.14779 1.709711  1213.440       44.49448 15.30783      58.3   1199.785       62.33986 1227.621       63.52630 92.53891 2.413245 93.60495 2.431150 -1.066040      3.425528 0.03 
1 1 1 5   6  23 o 68.72057 1.746632  661.1541       33.50787 57.57519      100.0  697.2921       47.86404 626.4208       46.92451 70.50370 2.433538 66.81017 2.518399 3.693527       3.502062 0.09 
1 1 1 5   6  24 o 64.89478 1.756790  590.0151       31.82298 55.32233      -76.6  558.1619       43.73897 625.8414       46.38661 63.02417 2.488888 66.74091 2.492029 -3.716740      3.522041 0.10 
1 1 1 5   6  25 o 17.58906 4.792592  45.63154       24.18806 6.306208      11.7   45.63154       24.18806 0.000000       0.000000 17.58906 4.792592 ?        ?        ?              ?        0.00 
1 1 1 5   6  26 o 42.97588 2.454188  260.8368       29.34500 21.42760      -39.7  279.9168       33.29374 194.4095       62.12208 44.47692 2.691875 35.89663 6.430318 8.580296       6.971025 0.03 
1 1 1 5   6  27 o 37.63115 2.051504  199.8576       21.48746 7.345355      -160.7 204.2742       31.52402 196.0249       29.36630 37.82784 3.007507 37.09084 2.855790 0.7370033      4.147365 0.01 
1 1 1 5   6  28 o 52.49902 1.741399  388.2245       25.50698 16.93756      158.8  441.6568       37.74062 343.2961       34.60732 55.78625 2.427234 49.13680 2.529382 6.649452       3.505601 0.04 
1 1 1 5   6  29 o 23.99187 2.537279  82.85809       16.75022 34.30164      32.0   82.36622       25.79124 83.21690       22.02813 23.39351 4.095199 23.76852 3.415082 -0.3750153     5.332302 0.04 
1 1 1 5   6  30 o 40.70633 4.588889  253.0379       51.28074 26.63523      -112.3 253.0379       51.28074 0.000000       0.000000 40.70633 4.588889 ?        ?        ?              ?        0.05 
1 1 1 5   6  31 o 36.40784 2.529352  191.6469       25.56857 20.06726      52.1   191.6469       25.56857 0.000000       0.000000 36.40784 2.529352 ?        ?        ?              ?        0.03 
1 1 1 5   6  32 o 15.77055 3.125882  37.73179       13.28617 29.41894      -166.2 42.75497       18.56903 32.46278       19.01797 16.45226 4.063922 14.35039 4.359576 2.101869       5.959980 0.02 
1 1 1 5   6  33 o 34.42278 2.703984  173.9534       25.79663 14.61969      -5.8   75.87318       37.17253 265.0691       35.82846 20.64507 6.053468 42.26014 3.055120 -21.61507      6.780725 0.02 
1 1 1 5   7  0  o 389.4782 4.746446  21219.88       516.4907 112.1481      -21.3  22190.95       935.0054 20793.46       619.6027 397.7063 8.414742 385.4208 5.753966 12.28543       10.19392 0.85 
1 1 1 5   7  1  o 272.8122 4.178314  10407.68       318.4752 187.7298      -154.6 10381.24       447.9249 10434.71       452.9001 272.3279 5.887112 273.0236 5.937333 -0.6957092     8.361220 0.86 
1 1 1 5   7  2  o 175.8666 2.363020  4321.919       116.1079 44.95532      6.6    4322.969       141.8403 4319.787       202.1410 175.8752 2.886586 175.7702 4.116218 0.1049347      5.027487 0.26 
1 1 1 5   7  3  o 427.4900 4.492396  25552.53       536.5557 166.6376      -92.3  25561.58       759.4614 25543.52       758.1490 427.3675 6.360531 427.2175 6.351768 0.1499939      8.988955 0.86 
1 1 1 5   7  4  o 426.4526 4.479389  25424.18       533.7039 191.6022      89.6   25355.96       752.3560 25493.28       757.2100 425.7220 6.325377 426.8709 6.349053 -1.148865      8.962192 0.82 
1 1 1 5   7  5  o 133.7389 2.396489  2499.033       89.54558 25.67290      61.6   2499.033       89.54558 0.000000       0.000000 133.7389 2.396489 ?        ?        ?              ?        0.05 
1 1 1 5   7  6  o 362.5350 5.438396  18374.49       550.8477 171.7363      22.6   18374.49       550.8477 0.000000       0.000000 362.5350 5.438396 ?        ?        ?              ?        0.59 
1 1 1 5   7  7  o 113.1600 2.185653  1789.035       69.10110 206.0710      61.2   1789.035       69.10110 0.000000       0.000000 113.1600 2.185653 ?        ?        ?              ?        0.24 
1 1 1 5   7  8  o 357.0007 3.800806  17810.85       379.1016 92.54039      58.4   17425.76       523.7942 18234.48       549.3818 353.0562 5.310141 361.1490 5.444738 -8.092834      7.605443 0.35 
1 1 1 5   7  9  o 166.3513 2.007957  3866.196       93.32363 91.17036      78.2   3847.971       130.8623 3885.057       133.1259 165.9494 2.822461 166.7467 2.857555 -0.7973022     4.016455 0.17 
1 1 1 5   7  10 o 160.9469 1.967413  3619.105       88.46855 102.4662      -25.3  3528.772       122.0427 3719.138       128.4283 158.9160 2.748738 163.1451 2.817576 -4.229172      3.936279 0.21 
1 1 1 5   7  11 o 149.0280 2.185291  3103.129       90.98877 77.42120      54.1   3036.455       155.0627 3138.141       112.3677 147.3422 3.769870 149.8590 2.683784 -2.516846      4.627593 0.15 
1 1 1 5   7  12 o 71.13422 1.690577  706.9797       33.59884 135.4510      119.5  748.4193       56.47376 684.2752       41.80179 73.12720 2.769124 69.94656 2.141557 3.180634       3.500615 0.14 
1 1 1 5   7  13 o 89.00263 1.527753  1106.791       37.98978 78.10177      -15.8  1140.124       53.44953 1072.759       54.00613 90.32539 2.117987 87.58714 2.208709 2.738251       3.060108 0.12 
1 1 1 5   7  14 o 107.4502 1.610910  1613.315       48.36037 84.77100      -98.3  1562.712       66.18161 1671.292       70.83952 105.7376 2.240252 109.3472 2.318766 -3.609596      3.224191 0.17 
1 1 1 5   7  15 o 139.7510 1.832763  2729.658       71.56028 23.94390      -71.9  2703.461       99.67086 2757.529       102.8049 139.0453 2.565672 140.4259 2.620331 -1.380569      3.667261 0.08 
1 1 1 5   7  16 o 126.7349 2.033336  2245.388       71.99731 146.7335      111.6  2209.164       86.06114 2329.858       131.4204 125.6876 2.450777 128.9404 3.651746 -3.252754      4.397904 0.40 
1 1 1 5   7  17 o 23.06839 2.874866  75.60930       18.12773 50.03363      -137.6 84.18276       22.58889 60.09889       30.38285 24.28275 3.424528 20.31321 5.298935 3.969540       6.309208 0.03 
1 1 1 5   7  18 o 109.5769 1.669121  1678.371       51.09959 90.24316      -5.8   1663.521       71.22900 1694.118       73.34908 109.0585 2.337688 110.0541 2.385491 -0.9955902     3.339963 0.23 
1 1 1 5   7  19 o 67.52135 1.581715  637.2866       29.83872 13.91860      125.4  665.0085       41.64851 608.0508       42.77051 68.92160 2.165572 65.88952 2.327018 3.032082       3.178791 0.02 
1 1 1 5   7  20 o 176.1195 2.512050  4340.961       123.6080 73.31480      -153.2 4230.030       207.8352 4401.674       153.7571 173.5535 4.286224 177.2620 3.104622 -3.708450      5.292484 0.27 
1 1 1 5   7  21 o 153.7074 2.009199  3305.065       86.28369 88.41628      45.6   3238.761       119.5716 3377.102       124.6329 152.0552 2.814594 155.2598 2.873180 -3.204529      4.022077 0.28 
1 1 1 5   7  22 o 117.5418 1.789983  1932.614       58.78301 60.25519      105.4  1924.473       81.98483 1941.226       84.32816 117.2192 2.503363 117.7208 2.563944 -0.5015945     3.583384 0.16 
1 1 1 5   7  23 o 32.65023 2.955624  150.8373       26.66990 77.37760      -165.0 168.3418       49.38622 143.6308       31.68773 34.05349 5.368389 31.74744 3.638140 2.306049       6.485033 0.06 
1 1 1 5   7  24 o 25.92102 2.718347  95.41602       19.39396 49.22210      -56.6  102.6012       27.17204 87.95448       27.68969 26.70522 3.744545 24.59891 4.178256 2.106310       5.610654 0.04 
1 1 1 5   7  25 o 52.43624 2.216755  386.7694       32.40255 42.08948      -59.1  407.2685       37.32616 324.0795       65.27463 53.76210 2.491777 47.29837 5.015919 6.463730       5.600749 0.07 
1 1 1 5   7  26 o 46.82347 1.881956  308.2591       24.56961 46.43220      159.0  319.5911       34.70102 296.8674       34.79251 47.53519 2.623028 45.78461 2.732345 1.750584       3.787609 0.08 
1 1 1 5   7  27 o 30.07049 2.272688  128.2453       18.95240 19.90248      39.2   145.8296       27.18178 111.6088       26.43913 31.88410 3.090050 27.74867 3.487130 4.135433       4.659236 0.02 
1 1 1 5   7  28 o 20.58637 2.912850  61.59703       16.28618 47.67860      -24.2  85.28809       26.60970 47.40712       20.59385 23.89233 4.136004 17.68620 4.225605 6.206125       5.912890 0.04 
1 1 1 5   7  29 o 27.28019 2.180851  106.2154       16.48372 20.22239      173.2  117.4430       23.67855 95.65801       22.96100 28.42663 3.027938 25.53142 3.295683 2.895212       4.475482 0.02 
1 1 1 5   7  30 o 38.36040 1.777900  208.6877       19.00284 10.53171      -33.8  221.4952       27.43899 196.8831       26.34269 39.23263 2.516553 36.95798 2.567135 2.274643       3.594888 0.02 
1 1 1 5   7  31 o 10.18797 3.862875  12.20411       15.12342 3.373235      -71.0  28.39754       30.03007 6.701513       17.50535 14.37609 5.445043 9.744726 4.005061 4.631364       6.759364 0.00 
1 1 1 5   7  32 o 8.842855 3.655517  4.990773       14.69569 13.05372      -167.4 19.40276       28.26664 -0.3475609     17.20343 12.94121 5.171863 8.695566 3.784920 4.245640       6.408883 0.00 
1 1 1 5   7  33 o 15.75366 3.748984  39.06571       16.26091 43.89935      32.5   20.81595       30.09130 46.59306       19.32562 13.19710 5.314772 17.07307 4.102650 -3.875968      6.714055 0.03 
1 1 1 5   8  0  o 238.5159 2.622045  7950.172       174.7304 50.67234      56.4   7960.718       247.4672 7939.688       246.7464 238.6297 3.711781 238.3146 3.705864 0.3151093      5.245069 0.38 
1 1 1 5   8  1  o 361.5034 3.828259  18269.38       386.6558 68.67737      -61.0  18443.72       552.0694 18101.52       541.7057 363.0884 5.442150 359.7094 5.390149 3.378998       7.659680 0.61 
1 1 1 5   8  2  o 260.3430 3.994765  9474.879       290.5681 150.2416      75.9   9445.476       409.5657 9504.677       412.2986 259.8492 5.641459 260.6610 5.661414 -0.8117676     7.992350 0.71 
1 1 1 5   8  4  o 499.5462 5.215476  34889.76       727.9146 75.33166      -2.5   34931.65       1030.594 34848.06       1028.263 499.6348 7.382855 499.0375 7.374967 0.5972595      10.43536 0.51 
1 1 1 5   8  5  o 545.9529 6.572955  41686.75       1002.598 41.64381      124.8  42199.62       1243.585 40734.33       1694.659 549.1343 8.105618 539.0737 11.25184 10.06061       13.86740 0.27 
1 1 1 5   8  6  o 230.3420 3.639055  7414.373       234.1923 95.23304      49.9   0.000000       0.000000 7414.373       234.1923 ?        ?        230.3420 3.639055 ?              ?        0.24 
1 1 1 5   8  7  o 124.5038 3.261743  2167.532       113.3624 119.1001      -160.3 0.000000       0.000000 2167.532       113.3624 ?        ?        124.5038 3.261743 ?              ?        0.17 
1 1 1 5   8  8  o 216.7397 3.451036  6564.534       208.9771 63.10200      -109.1 6564.534       208.9771 0.000000       0.000000 216.7397 3.451036 ?        ?        ?              ?        0.15 
1 1 1 5   8  9  o 79.68571 1.691173  887.1168       37.65124 19.62288      131.1  927.7420       65.95866 867.4808       45.85644 81.43106 2.903800 78.76945 2.085518 2.661613       3.575114 0.02 
1 1 1 5   8  10 o 348.1875 3.717683  16944.46       361.6566 151.8542      99.4   16892.56       509.4613 16997.18       513.4816 347.5663 5.246415 348.6392 5.271544 -1.072906      7.437342 0.57 
1 1 1 5   8  11 o 225.0918 2.542307  7079.981       159.8816 163.3873      38.1   7067.273       225.1824 7092.901       227.0424 224.8559 3.584424 225.2623 3.607511 -0.4064484     5.085492 0.46 
1 1 1 5   8  12 o 114.5026 1.638168  1831.842       52.40642 107.4615      -139.8 1815.641       72.83788 1849.230       75.45937 113.9855 2.287161 115.0340 2.347882 -1.048447      3.277752 0.20 
1 1 1 5   8  13 o 112.1017 1.633264  1755.944       51.15400 56.60752      151.7  1714.327       70.40945 1802.469       74.44443 110.7527 2.275443 113.5625 2.346316 -2.809799      3.268461 0.12 
1 1 1 5   8  14 o 78.41251 1.711052  859.2354       37.48515 50.27778      -79.1  819.6519       60.29522 884.1730       47.85784 76.50861 2.825586 79.50441 2.156514 -2.995804      3.554503 0.08 
1 1 1 5   8  15 o 273.8839 3.486712  10499.83       266.8046 58.24460      87.8   10466.85       324.6896 10568.39       468.1699 273.3205 4.251923 274.2097 6.110966 -0.8892212     7.444646 0.36 
1 1 1 5   8  16 o 80.06818 1.508206  895.9520       33.73894 43.78093      106.1  888.9412       46.66695 903.6293       48.83498 79.71102 2.097286 80.36266 2.177038 -0.6516418     3.022930 0.08 
1 1 1 5   8  17 o 110.2649 1.657220  1699.441       51.05384 36.17248      -20.1  1647.904       69.75252 1758.909       74.92692 108.5511 2.299931 112.1426 2.391424 -3.591469      3.317919 0.10 
1 1 1 5   8  18 o 49.66630 1.825750  345.3238       25.29147 47.87077      30.9   359.3127       31.12980 318.1594       43.37950 50.63957 2.205557 47.55122 3.285414 3.088352       3.957073 0.05 
1 1 1 5   8  19 o 85.49184 1.837796  1021.922       43.89678 44.30975      147.1  1000.693       73.37059 1033.758       54.78327 84.47176 3.114180 85.93439 2.283785 -1.462631      3.861838 0.08 
1 1 1 5   8  20 o 109.0486 1.932637  1663.106       58.88181 66.35590      83.3   1662.971       72.57616 1663.366       100.7189 109.0116 2.382926 108.8859 3.314625 0.1256866      4.082288 0.16 
1 1 1 5   8  21 o 130.5307 1.851498  2383.186       67.52224 36.94081      -114.9 2327.132       92.94281 2445.837       98.26069 128.9095 2.580596 132.1460 2.661429 -3.236526      3.707113 0.10 
1 1 1 5   8  22 o 103.7484 1.731783  1505.690       50.19794 7.682629      76.4   1547.239       70.99694 1464.156       70.98427 105.1023 2.417779 102.2338 2.485174 2.868469       3.467239 0.02 
1 1 1 5   8  23 o 74.98210 1.707130  786.7902       35.76309 51.73152      5.5    817.6848       50.20221 754.9565       50.95959 76.34347 2.356462 73.33515 2.490770 3.008316       3.428826 0.10 
1 1 1 5   8  24 o 91.19149 2.597194  1169.347       66.10388 36.57372      -137.1 1164.165       89.31383 1175.624       98.30109 90.73804 3.529780 91.07322 3.872122 -0.3351746     5.239531 0.10 
1 1 1 5   8  25 o 73.80995 1.685337  763.5013       34.75461 30.44896      -166.2 772.5766       49.12381 754.4064       49.17710 74.09242 2.376126 73.20786 2.407607 0.8845673      3.382683 0.08 
1 1 1 5   8  26 o 55.96131 2.193587  441.2744       34.23036 12.38386      48.0   460.6798       39.34076 380.7982       69.45013 57.11489 2.471220 51.08422 4.927100 6.030666       5.512099 0.02 
1 1 1 5   8  27 o 35.72340 2.147540  180.5636       21.33511 14.54702      14.7   173.8609       32.63443 185.5667       28.19489 34.71872 3.408228 36.05317 2.821545 -1.334442      4.424605 0.02 
1 1 1 5   8  28 o 42.85934 1.824947  259.4309       21.80276 16.88659      -179.8 261.3913       31.37329 257.5998       30.32114 42.76992 2.638335 42.48295 2.566554 0.2869682      3.680763 0.03 
1 1 1 5   8  29 o 29.23369 2.045806  121.6775       16.60385 25.76418      -72.2  133.5977       24.27885 111.2042       22.75768 30.36136 2.897265 27.64255 2.994486 2.718809       4.166665 0.03 
1 1 1 5   8  30 o 20.85065 2.607906  63.43108       14.86093 21.75533      162.0  69.96566       20.79074 56.60472       21.24984 21.53748 3.580812 19.11768 4.101321 2.419798       5.444543 0.02 
1 1 1 5   8  31 f 5.413208 2.605896  -16.60261      11.63673 30.41069      8.3    -14.13519      15.50341 -19.78648      17.61098 6.836280 3.207597 6.966915 3.313301 -0.1306343     4.611577 0.01 
1 1 1 5   8  32 o 11.91288 3.971506  21.22766       15.49006 2.319740      93.4   -13.70988      29.59125 34.41466       18.17984 9.995682 4.600377 14.69876 4.211030 -4.703074      6.236685 0.00 
1 1 1 5   9  1  o 202.0991 2.284736  5706.863       129.0064 23.55629      -91.1  5780.609       184.7122 5636.634       180.2545 203.3795 3.250705 200.8318 3.212499 2.547745       4.570255 0.10 
1 1 1 5   9  2  o 140.7149 1.740615  2766.343       68.43111 39.85162      -72.0  2792.047       97.47945 2741.368       96.08795 141.3596 2.468180 140.0710 2.455330 1.288666       3.481459 0.10 
1 1 1 5   9  3  o 207.8731 3.318267  6038.413       192.7172 159.5379      147.7  5593.570       251.0714 6676.381       300.6726 200.0419 4.492265 218.5346 4.924507 -18.49266      6.665675 0.45 
1 1 1 5   9  4  o 103.1970 1.457341  1487.785       42.01835 125.2226      -87.2  1492.515       59.31087 1483.018       59.53560 103.3579 2.053902 103.0285 2.068276 0.3294296      2.914838 0.16 
1 1 1 5   9  5  o 300.1407 3.235610  12587.81       271.3264 153.9407      -92.9  12510.84       381.2991 12666.76       386.1742 299.1811 4.561638 301.0386 4.591455 -1.857483      6.472249 0.47 
1 1 1 5   9  6  o 624.7509 6.487562  54586.21       1132.398 15.56075      -171.6 54895.75       1610.885 54283.82       1592.184 626.1628 9.208026 622.6716 9.152159 3.491272       12.98267 0.11 
1 1 1 5   9  7  o 31.87208 1.475734  142.2192       13.10536 81.13882      -54.0  133.9753       16.95308 154.4615       20.65915 30.90397 1.973784 33.17413 2.242131 -2.270155      2.987135 0.03 
1 1 1 5   9  8  o 446.7898 6.641037  27923.97       828.9913 54.96428      -178.3 27270.80       1144.153 28645.80       1202.784 441.2482 9.280906 452.2041 9.520121 -10.95590      13.29541 0.29 
1 1 1 5   9  9  o 120.3503 2.299423  2023.746       77.31736 146.6462      8.0    2023.746       77.31736 0.000000       0.000000 120.3503 2.299423 ?        ?        ?              ?        0.23 
1 1 1 5   9  10 o 261.2741 2.878406  9539.528       210.1160 59.07794      -140.5 9197.641       285.6587 9942.548       310.1476 256.5080 3.985986 266.6848 4.162549 -10.17679      5.763237 0.21 
1 1 1 5   9  11 o 56.17459 1.481434  441.1816       23.23024 67.43264      -110.5 429.0009       30.95046 456.8963       35.15472 55.37382 2.003865 57.13922 2.206253 -1.765400      2.980441 0.06 
1 1 1 5   9  12 o 130.6488 1.747134  2385.040       63.77381 65.21036      36.8   2402.995       89.61542 2366.617       90.77535 131.1245 2.446178 130.1269 2.496836 0.9975739      3.495422 0.15 
1 1 1 5   9  13 o 72.53026 1.456988  735.0538       29.52473 44.26551      -164.1 680.6958       39.34037 805.1537       44.67511 69.76029 2.020585 75.87118 2.109598 -6.110886      2.921159 0.06 
1 1 1 5   9  14 o 97.34187 1.799487  1324.303       48.93945 8.986180      -127.2 1252.635       56.96538 1526.248       95.62347 94.66151 2.153906 104.3913 3.282687 -9.729790      3.926238 0.02 
1 1 1 5   9  15 o 70.14621 1.711162  687.7291       33.53561 22.17101      -1.6   748.6102       56.69826 654.9696       41.59078 73.10105 2.781174 68.40939 2.178837 4.691666       3.533024 0.04 
1 1 1 5   9  16 f 38.11421 1.738888  203.4776       18.46816 67.94289      49.4   181.5083       24.64021 231.6403       27.89798 35.93992 2.468896 40.62149 2.469809 -4.681568      3.492192 0.06 
1 1 1 5   9  17 o 127.3455 2.031340  2267.482       72.27312 37.09316      -167.6 2138.886       118.1224 2344.429       91.37227 123.5307 3.425831 129.4559 2.526281 -5.925156      4.256574 0.12 
1 1 1 5   9  18 o 215.4373 2.882676  6497.021       173.5112 27.23879      134.5  6302.076       291.5424 6603.942       215.9132 211.7635 4.927651 217.0859 3.559891 -5.322418      6.079027 0.14 
1 1 1 5   9  19 o 115.7467 1.949599  1873.541       63.04705 84.59558      -38.5  1834.035       76.45959 1957.463       111.4407 114.4890 2.390326 118.1361 3.379848 -3.647018      4.139690 0.21 
1 1 1 5   9  20 o 133.5721 1.848282  2495.199       68.97552 120.4507      135.5  2476.271       95.89193 2515.493       99.28899 132.9930 2.580730 134.0339 2.651403 -1.040909      3.700014 0.33 
1 1 1 5   9  21 o 76.71799 1.651950  823.0746       35.40830 36.48059      -77.0  785.5038       48.14438 867.3400       52.25797 74.87358 2.304217 78.67303 2.380212 -3.799446      3.312827 0.06 
1 1 1 5   9  22 f 60.75132 1.745878  516.7786       29.60259 52.77815      -25.8  520.1627       41.22484 513.1761       42.53465 60.88409 2.428379 60.46232 2.523498 0.4217720      3.502152 0.08 
1 1 1 5   9  23 o 60.02889 2.084267  505.4689       34.90319 55.22560      120.5  512.3782       40.24380 484.4960       70.11533 60.39935 2.389537 58.36832 4.330417 2.031033       4.945948 0.09 
1 1 1 5   9  24 o 59.06545 1.747188  489.1933       28.80092 6.636177      -125.6 540.1920       41.17146 440.3216       40.30372 61.97298 2.382279 55.90683 2.587312 6.066147       3.517020 0.01 
1 1 1 5   9  25 o 64.30023 2.006112  581.0006       35.99539 18.74413      149.5  609.5826       66.72620 569.2692       42.74895 65.41953 3.665375 63.56356 2.411542 1.855965       4.387539 0.04 
1 1 1 5   9  26 o 47.67752 2.015030  320.2020       26.78093 14.81073      -34.3  330.1906       42.67475 313.7124       34.39762 48.11980 3.192263 47.05465 2.626894 1.065155       4.134140 0.03 
1 1 1 5   9  27 o 44.21357 1.822983  275.5496       22.47069 16.79644      -38.7  245.6388       31.37335 307.0563       32.19946 41.50939 2.720216 46.50165 2.487440 -4.992264      3.686045 0.03 
1 1 1 5   9  28 o 25.03365 2.330946  89.68441       16.11565 41.47011      -143.6 80.27695       22.30408 99.96063       23.31122 23.31040 3.535507 26.15844 3.260213 -2.848042      4.809241 0.05 
1 1 1 5   9  29 o 23.98704 2.311376  82.69665       15.29866 17.09316      26.0   62.55622       21.17063 104.7088       22.13254 20.30783 3.872589 26.77546 3.010692 -6.467628      4.905222 0.02 
1 1 1 5   9  30 o 39.42701 2.095438  222.2082       22.99942 14.81783      165.9  267.2668       28.24849 133.6040       39.61258 43.12455 2.353472 28.93717 5.085159 14.18737       5.603363 0.03 
1 1 1 5   9  31 o 28.78738 4.662785  131.7707       36.22063 14.21295      -10.9  131.7707       36.22063 0.000000       0.000000 28.78738 4.662785 ?        ?        ?              ?        0.02 
1 1 1 5   9  32 o 20.85596 3.021717  65.32018       17.09505 9.358401      174.3  56.62320       34.11260 68.23679       19.75464 18.02443 5.888728 21.10133 3.471409 -3.076897      6.835773 0.01 
1 1 1 5   10 0  o 191.8093 2.194142  5140.317       117.5832 242.9783      -87.0  5100.812       165.1077 5180.972       167.4935 191.0556 3.093119 192.5506 3.113452 -1.494980      4.388732 0.62 
1 1 1 5   10 1  f 302.4590 3.748520  12785.11       316.7650 104.6989      -141.7 12583.72       382.2309 13226.72       566.0018 300.0357 4.559761 307.4971 6.588188 -7.461456      8.012218 0.44 
1 1 1 5   10 2  o 297.9286 3.704955  12404.48       308.3941 159.6743      78.9   12234.84       371.8980 12777.94       551.8002 295.8564 4.499166 302.2529 6.534322 -6.396454      7.933465 0.56 
1 1 1 5   10 3  f 344.0087 3.661906  16537.85       351.9552 62.40187      2.8    16447.82       495.0678 16629.86       500.4556 343.0087 5.165933 344.9003 5.193512 -1.891632      7.325260 0.26 
1 1 1 5   10 4  f 394.4216 4.167120  21742.30       459.2059 102.0292      -107.5 22050.38       659.1086 21451.71       640.1373 397.1102 5.940666 391.6880 5.849544 5.422180       8.337187 0.43 
1 1 1 5   10 5  o 411.1306 4.999035  23628.70       574.2180 201.8257      -98.7  22859.35       957.6283 24060.61       717.5205 404.1207 8.481547 414.7949 6.191418 -10.67422      10.50097 0.70 
1 1 1 5   10 6  o 234.7950 2.607116  7702.725       171.0251 83.29283      -3.3   7617.544       238.6359 7792.679       245.2310 233.4708 3.658411 236.1379 3.717053 -2.667114      5.215405 0.23 
1 1 1 5   10 7  o 351.3433 4.335793  17254.35       425.6093 170.6771      34.3   16318.56       695.2972 17815.10       538.2277 341.5005 7.287330 356.9494 5.396953 -15.44891      9.068201 0.60 
1 1 1 5   10 8  o 161.3871 2.749938  3639.426       123.9946 121.6077      31.1   3639.426       123.9946 0.000000       0.000000 161.3871 2.749938 ?        ?        ?              ?        0.26 
1 1 1 5   10 9  o 110.4358 2.296093  1704.097       70.84518 11.78077      22.4   0.000000       0.000000 1704.097       70.84518 ?        ?        110.4358 2.296093 ?              ?        0.02 
1 1 1 5   10 10 o 463.4460 9.756308  30154.48       1263.268 126.5031      -126.6 0.000000       0.000000 30154.48       1263.268 ?        ?        463.4460 9.756308 ?              ?        0.66 
1 1 1 5   10 11 o 406.7008 6.085602  23167.51       691.4955 198.3500      -7.0   23167.51       691.4955 0.000000       0.000000 406.7008 6.085602 ?        ?        ?              ?        0.79 
1 1 1 5   10 12 o 175.7481 2.107074  4316.654       103.4621 99.58783      -172.8 4283.551       144.1815 4351.793       148.5513 175.0372 2.948277 176.4227 3.013778 -1.385468      4.216064 0.33 
1 1 1 5   10 13 o 134.5206 2.059003  2529.289       77.38495 11.19710      -125.4 2444.964       90.97471 2749.997       147.1811 132.2434 2.462270 140.1262 3.762835 -7.882782      4.496855 0.03 
1 1 1 5   10 14 o 102.4613 1.575641  1467.178       45.10535 91.95315      43.8   1384.615       60.49883 1570.509       67.68089 99.51770 2.175884 105.9835 2.285689 -6.465752      3.155764 0.23 
1 1 1 5   10 15 o 89.57188 1.524804  1121.289       38.15897 37.97115      -132.9 1070.732       51.57759 1182.424       56.71776 87.51151 2.109527 91.95892 2.207569 -4.447418      3.053435 0.09 
1 1 1 5   10 16 o 96.73985 1.801517  1308.261       48.69167 37.87090      -42.9  1304.912       80.69461 1310.178       61.06046 96.51038 2.996305 96.79149 2.257938 -0.2811050     3.751817 0.09 
1 1 1 5   10 17 o 121.0538 2.002866  2049.040       67.73937 95.49186      95.0   2022.393       115.2513 2063.104       83.72811 120.1044 3.438136 121.4387 2.467763 -1.334259      4.232096 0.27 
1 1 1 5   10 18 o 101.3110 1.618121  1434.814       45.80136 78.39587      -97.9  1410.163       62.91133 1462.616       66.81016 100.4049 2.242660 102.2492 2.338685 -1.844345      3.240211 0.18 
1 1 1 5   10 19 f 66.25104 1.598569  613.6251       29.58932 7.468434      23.2   615.7307       39.82232 611.0298       44.21238 66.30894 2.152382 66.03529 2.400381 0.2736511      3.224062 0.01 
1 1 1 5   10 20 o 55.67252 1.736886  433.8684       26.98307 39.95139      17.8   409.3097       36.53196 463.3505       40.02668 54.01796 2.426802 57.47340 2.498681 -3.455444      3.483214 0.05 
1 1 1 5   10 21 o 46.00968 2.031103  296.8138       26.04476 47.32669      -47.9  323.3103       32.66300 250.5553       43.15760 47.98531 2.444388 42.06702 3.709997 5.918297       4.442872 0.05 
1 1 1 5   10 22 o 22.18372 3.897206  71.31420       23.27353 20.54993      151.9  59.90075       25.98926 117.5242       52.29418 20.18747 4.696606 28.10644 6.745447 -7.918964      8.219438 0.01 
1 1 1 5   10 23 o 79.35564 1.661664  881.5677       36.84104 34.82129      -104.7 843.7629       50.45889 924.7285       53.91484 77.52139 2.332381 81.15035 2.380547 -3.628967      3.332718 0.08 
1 1 1 5   10 24 o 99.25001 1.705592  1380.266       47.29513 72.39337      135.5  1395.887       66.33400 1364.114       67.45081 99.66631 2.382193 98.50847 2.450771 1.157837       3.417766 0.24 
1 1 1 5   10 25 o 62.96566 1.904505  557.0814       33.46548 36.80859      16.1   597.7424       56.28855 534.8512       41.62011 64.91488 3.112664 61.58417 2.423663 3.330708       3.944974 0.09 
1 1 1 5   10 26 o 32.10483 2.629326  146.7327       23.37802 31.68494      -146.2 156.9217       45.77252 143.1368       27.19218 32.36658 5.240754 31.58554 3.122175 0.7810459      6.100285 0.04 
1 1 1 5   10 27 o 35.30897 2.411748  177.4456       23.64898 13.70409      -168.3 195.8096       26.78727 112.5589       50.35277 37.04327 2.604870 26.43661 6.783960 10.60666       7.266874 0.02 
1 1 1 5   10 29 o 18.78203 3.486865  53.12326       17.62390 17.17410      -156.2 55.44641       19.95296 44.87842       37.58886 19.05114 3.880601 17.18592 6.163041 1.865221       7.283003 0.02 
1 1 1 5   10 30 o 28.01050 2.035810  112.3994       15.82320 7.065918      -62.0  113.5080       21.86982 111.1816       22.92202 27.82220 2.853883 27.44699 3.040057 0.3752079      4.169724 0.01 
1 1 1 5   10 31 o 26.62777 4.797376  114.3731       34.37770 7.081137      -111.9 114.3731       34.37770 0.000000       0.000000 26.62777 4.797376 ?        ?        ?              ?        0.01 
1 1 1 5   10 32 f 18.14473 4.028488  52.43694       19.88985 22.83234      93.5   24.80726       30.85877 72.07283       26.01453 13.69266 5.426089 21.02616 4.559940 -7.333497      7.087700 0.02 
1 1 1 5   11 0  o 299.4113 3.218346  12527.03       269.2227 36.62090      124.2  12819.00       389.3065 12259.42       372.7122 302.8328 4.601272 296.1530 4.504500 6.679749       6.439117 0.14 
1 1 1 5   11 1  f 556.0909 6.686360  43253.77       1038.834 78.45864      -93.7  43168.42       1269.168 43427.03       1808.292 555.3670 8.179529 556.4886 11.63058 -1.121582      14.21883 0.48 
1 1 1 5   11 2  o 356.6794 3.783724  17779.16       377.0581 118.8341      61.8   18072.74       542.2581 17504.32       524.6587 359.5374 5.398226 353.8431 5.307076 5.694336       7.570066 0.46 
1 1 1 5   11 3  o 588.3091 6.113738  48400.44       1004.901 168.5884      41.5   48787.65       1433.555 48026.35       1409.051 590.3405 8.691626 585.7280 8.610329 4.612427       12.23446 0.75 
1 1 1 5   11 4  o 466.9290 4.888920  30477.76       637.7855 206.2789      -172.5 30763.65       910.6047 30202.48       893.5665 468.9483 6.950149 464.6578 6.883081 4.290527       9.781685 0.75 
1 1 1 5   11 5  o 71.32562 2.804274  711.9436       55.77372 165.6724      3.9    711.9436       55.77372 0.000000       0.000000 71.32562 2.804274 ?        ?        ?              ?        0.14 
1 1 1 5   11 6  o 331.6964 7.058477  15394.25       654.1277 115.6835      4.6    15394.25       654.1277 0.000000       0.000000 331.6964 7.058477 ?        ?        ?              ?        0.44 
1 1 1 5   11 7  o 290.8168 3.147159  11818.77       255.7108 55.87169      -158.7 11820.00       361.0981 11817.54       362.1636 290.7812 4.444757 290.7502 4.458347 0.3094482E-01  6.295453 0.22 
1 1 1 5   11 8  o 312.3468 3.362861  13635.01       293.4653 89.92982      6.5    13430.18       408.0029 13854.56       422.4176 309.9230 4.711928 314.7760 4.803188 -4.852936      6.728512 0.38 
1 1 1 5   11 9  o 353.6627 3.773515  17485.23       372.8603 81.78418      -117.8 17479.96       526.3190 17490.54       528.2947 353.4830 5.329294 353.5883 5.347707 -0.1052246     7.549791 0.40 
1 1 1 5   11 10 o 70.51677 2.963570  696.2839       58.25715 92.57795      -128.0 696.2839       58.25715 0.000000       0.000000 70.51677 2.963570 ?        ?        ?              ?        0.11 
1 1 1 5   11 11 o 212.5887 2.787759  6317.730       165.5794 12.13505      65.5   6149.078       197.5152 6716.485       303.7090 209.6985 3.371277 219.0311 4.962963 -9.332611      5.999709 0.05 
1 1 1 5   11 12 o 39.97271 1.575123  223.6197       17.55650 91.76053      135.9  250.8585       22.77466 183.7258       27.56199 42.32299 1.931126 36.14509 2.749934 6.177902       3.360266 0.07 
1 1 1 5   11 13 o 267.6487 2.951098  10020.89       220.6783 86.03477      -90.8  9644.302       299.3469 10469.17       326.6041 262.4073 4.083082 273.3642 4.276310 -10.95691      5.912562 0.50 
1 1 1 5   11 14 o 74.53292 1.454692  776.3362       30.29215 34.81345      41.8   746.6414       40.51748 813.9694       45.61289 73.05407 1.986967 76.27032 2.142653 -3.216255      2.922156 0.07 
1 1 1 5   11 15 o 224.5543 2.554164  7053.545       160.2437 102.2991      -105.2 6794.828       217.7261 7359.317       236.6985 220.2617 3.538024 229.2014 3.696301 -8.939774      5.116664 0.51 
1 1 1 5   11 16 o 135.9730 2.592776  2586.747       98.49823 28.31321      -29.5  0.000000       0.000000 2586.747       98.49823 ?        ?        135.9730 2.592776 ?              ?        0.10 
1 1 1 5   11 17 o 46.11317 1.891976  297.8193       24.32362 56.35592      40.7   295.4337       38.03960 299.4694       31.63635 45.83918 2.986478 46.19996 2.459813 -0.3607826     3.869074 0.06 
1 1 1 5   11 18 o 93.36868 1.590251  1218.704       41.48372 59.87125      -131.1 1218.956       57.21958 1218.425       60.22979 93.34775 2.193966 93.32043 2.310063 0.2731323E-01  3.185887 0.13 
1 1 1 5   11 19 o 110.1827 1.688964  1697.534       51.99296 59.44300      -132.3 1642.036       70.64935 1763.102       76.79248 108.3200 2.334471 112.2320 2.449013 -3.911964      3.383404 0.15 
1 1 1 5   11 20 o 41.82089 1.902427  245.1785       22.17039 110.6349      41.8   257.6223       29.44732 228.8950       33.68568 42.82135 2.471862 40.29509 3.013979 2.526268       3.897970 0.11 
1 1 1 5   11 21 o 48.84319 1.840195  334.2805       25.06693 4.525830      48.5   348.9312       33.70188 316.1398       37.50179 49.84865 2.427154 47.39487 2.845208 2.453777       3.739824 0.01 
1 1 1 5   11 22 o 56.15168 1.892037  441.9536       29.64029 49.66727      -78.0  450.2608       36.97351 427.0134       49.58424 56.62700 2.342042 55.01226 3.240419 1.614738       3.998184 0.07 
1 1 1 5   11 23 o 83.42970 1.661883  974.7370       38.73753 76.02618      45.0   974.3231       53.46909 975.1943       56.19908 83.28737 2.300005 83.30102 2.417284 -0.1364899E-01 3.336658 0.20 
1 1 1 5   11 24 o 92.05191 1.935470  1188.906       49.77715 69.49042      -148.1 1179.252       82.23756 1194.488       62.53341 91.26728 3.230201 92.12005 2.431796 -0.8527679     4.043245 0.23 
1 1 1 5   11 25 o 10.75697 3.938852  13.50766       15.45875 21.68445      32.7   28.26301       22.13058 -0.5524539     21.60292 14.28968 4.746608 10.01418 4.299528 4.275499       6.404391 0.01 
1 1 1 5   11 26 o 11.72238 3.895709  18.92879       14.90688 13.55619      172.7  -5.816103      20.63965 45.91226       21.55303 9.171589 4.063257 17.45393 4.416861 -8.282343      6.001559 0.01 
1 1 1 5   11 27 o 56.86126 3.670167  470.1731       57.99456 10.16329      -122.7 470.1731       57.99456 0.000000       0.000000 56.86126 3.670167 ?        ?        ?              ?        0.03 
1 1 1 5   11 28 f 21.25170 3.274455  66.77992       18.81858 1.775117      -107.8 82.86640       21.16423 6.036625       41.12646 23.71591 3.281994 13.73048 5.914163 9.985431       6.763787 0.00 
1 1 1 5   11 29 o 22.66756 2.354027  74.25336       14.69142 20.30738      47.1   65.36930       20.51358 83.60851       21.05044 20.76865 3.669429 23.72563 3.261896 -2.956980      4.909651 0.02 
1 1 1 5   11 30 o 24.19901 3.178409  87.36266       20.97011 12.25748      149.7  0.000000       0.000000 87.36266       20.97011 ?        ?        24.19901 3.178409 ?              ?        0.02 
1 1 1 5   11 31 o 14.79674 3.733909  34.36893       15.43393 21.58433      -112.9 6.739402       28.33736 46.02178       18.40301 11.50869 4.932427 17.06852 3.939025 -5.559834      6.312270 0.02 
1 1 1 5   11 32 o 13.01591 4.348134  26.37579       18.56568 19.44213      57.8   5.448431       28.48956 41.82287       24.47663 11.31008 4.897133 15.83839 4.969465 -4.528314      6.976925 0.01 
1 1 1 5   12 0  o 719.9982 7.454700  72536.90       1499.589 258.3277      170.1  72121.00       2109.024 72962.16       2132.653 717.3455 10.52307 721.5038 10.57963 -4.158386      14.92192 0.89 
1 1 1 5   12 1  o 148.2714 2.081816  3071.508       86.24038 57.64246      22.7   2938.186       102.2001 3401.211       160.7174 145.0134 2.522506 156.0051 3.687341 -10.99165      4.467607 0.11 
1 1 1 5   12 2  o 405.5039 4.272479  22983.17       484.0450 157.2140      -54.6  23543.25       701.3201 22473.65       668.9151 410.2964 6.117975 400.8785 5.972380 9.417908       8.549791 0.63 
1 1 1 5   12 3  f 736.5834 7.626160  75928.83       1569.418 107.2180      170.5  76704.31       2244.109 75186.45       2195.669 739.6520 10.85940 732.3284 10.73124 7.323608       15.26716 0.70 
1 1 1 5   12 4  o 479.2746 5.798602  32123.27       776.4590 116.8852      -144.8 31052.05       1297.005 32721.63       969.3539 470.7341 9.861777 483.5789 7.174708 -12.84482      12.19554 0.60 
1 1 1 5   12 5  o 409.5811 4.315401  23449.67       493.8237 51.12370      62.3   23307.16       693.4874 23596.28       703.3616 408.2069 6.080614 410.7268 6.129355 -2.519897      8.633821 0.27 
1 1 1 5   12 6  o 311.9593 3.350930  13600.60       292.0613 134.0115      -98.9  13473.47       408.5564 13733.46       417.6686 310.4345 4.710545 313.4120 4.769856 -2.977509      6.703787 0.52 
1 1 1 5   12 7  o 403.0466 4.913680  22716.11       553.3156 150.5176      -79.0  22821.15       959.5909 22663.79       677.2402 403.5664 8.510603 402.4791 6.022662 1.087250       10.42606 0.67 
1 1 1 5   12 8  o 575.8010 5.998674  46400.34       965.0248 123.0382      21.2   45569.48       1337.703 47301.97       1393.509 570.1218 8.398104 580.8109 8.587452 -10.68909      12.01135 0.73 
1 1 1 5   12 9  o 161.1235 2.805135  3628.472       126.2768 44.88155      169.1  0.000000       0.000000 3628.472       126.2768 ?        ?        161.1235 2.805135 ?              ?        0.13 
1 1 1 5   12 10 o 115.2656 3.415009  1859.494       109.8558 34.99759      -7.9   0.000000       0.000000 1859.494       109.8558 ?        ?        115.2656 3.415009 ?              ?        0.08 
1 1 1 5   12 11 o 196.1239 2.275474  5376.449       124.6847 164.5396      -109.6 5258.500       171.6012 5508.361       181.4744 193.9076 3.167485 198.4534 3.273000 -4.545731      4.554722 0.55 
1 1 1 5   12 12 o 10.28140 4.512996  -6.592353      24.91216 94.19110      81.9   0.000000       0.000000 -6.592353      24.91216 ?        ?        10.28140 4.512996 ?              ?        0.02 
1 1 1 5   12 13 o 159.2983 1.971262  3547.418       87.73369 42.71585      -77.7  3419.457       118.6870 3701.572       130.2685 156.3488 2.717051 162.6581 2.866506 -6.309372      3.949585 0.18 
1 1 1 5   12 14 o 72.89340 1.447184  742.5773       29.47290 16.98901      22.8   703.6584       39.06149 794.0222       44.90969 70.91718 1.973372 75.32706 2.136077 -4.409882      2.908096 0.03 
1 1 1 5   12 15 o 102.2952 1.580381  1462.635       45.16767 13.94244      169.0  1401.349       60.72721 1538.519       67.57330 100.1040 2.171307 104.8818 2.306026 -4.777802      3.167385 0.04 
1 1 1 5   12 16 o 50.82137 1.541259  361.3499       21.85902 14.98980      178.7  365.4006       29.02004 356.0377       33.23318 51.07713 2.037667 50.39408 2.366992 0.6830444      3.123257 0.02 
1 1 1 5   12 17 o 139.5963 1.851726  2724.827       72.22067 113.8570      -14.3  2651.277       98.48116 2810.407       106.2293 137.6401 2.560929 141.6980 2.683304 -4.057892      3.709242 0.36 
1 1 1 5   12 18 o 51.10307 1.636718  365.4953       23.33841 85.52231      156.9  388.4921       31.20924 336.3202       35.15250 52.65536 2.125805 48.94829 2.579548 3.707073       3.342621 0.10 
1 1 1 5   12 19 o 73.43504 1.838590  754.7456       37.69271 65.57826      4.2    625.6243       56.31323 859.5466       50.73343 66.74072 3.027899 78.32914 2.320808 -11.58842      3.815013 0.11 
1 1 1 5   12 20 o 164.2402 2.073704  3775.219       95.15617 39.53349      -77.7  3774.734       132.8291 3775.730       136.3836 164.0855 2.897425 164.0912 2.974858 -0.5676270E-02 4.152692 0.16 
1 1 1 5   12 21 o 84.87080 1.643914  1007.712       38.98056 45.79346      -57.2  968.7542       52.55352 1055.359       58.11941 83.12867 2.264879 86.74904 2.400288 -3.620369      3.300160 0.11 
1 1 1 5   12 22 o 105.9778 1.710687  1572.350       50.65196 34.88544      104.7  1586.992       70.53157 1556.756       72.78703 106.3640 2.373440 105.3271 2.473451 1.036911       3.427999 0.11 
1 1 1 5   12 23 o 36.90764 2.586793  192.5045       26.50514 35.20986      34.9   182.4928       37.74939 202.2393       37.22401 35.67863 3.847736 37.64041 3.582789 -1.961781      5.257514 0.05 
1 1 1 5   12 24 o 16.30695 3.631157  39.23248       16.11866 21.46739      -13.0  56.25086       22.23891 20.39791       23.39549 19.48354 4.208601 13.17990 4.842387 6.303637       6.415687 0.01 
1 1 1 5   12 25 o 55.37421 1.691764  430.8358       26.14257 31.27801      -162.9 414.5301       35.72351 449.6366       38.35944 54.16523 2.366311 56.39640 2.440277 -2.231163      3.399173 0.07 
1 1 1 5   12 26 o 35.49108 1.959706  178.0414       19.35672 33.13762      64.7   188.4746       26.69842 166.4802       28.10476 36.34788 2.647177 34.05220 2.984225 2.295677       3.989128 0.05 
1 1 1 5   12 27 o 11.28376 4.124885  15.80289       16.94279 6.577168      18.6   20.04128       18.55046 -5.519091      41.60713 12.26099 4.336668 13.00600 5.765177 -0.7450113     7.214150 0.00 
1 1 1 5   12 28 o 19.59008 3.576810  57.72926       18.85571 26.90602      -67.2  43.57981       38.11844 62.31311       21.69603 17.12545 6.197887 20.21537 3.983113 -3.089918      7.367428 0.03 
1 1 1 5   12 29 o 20.79985 2.563922  63.19718       14.58465 39.36703      111.9  70.48651       20.38316 55.55013       20.87733 21.60678 3.495862 18.88864 4.075820 2.718140       5.369670 0.04 
1 1 1 5   12 30 o 20.40512 5.428513  70.33498       31.48598 16.26518      -141.3 70.33498       31.48598 0.000000       0.000000 20.40512 5.428513 ?        ?        ?              ?        0.02 
1 1 1 5   12 31 o 31.29951 2.702296  144.2208       23.39976 12.86990      -75.7  110.0572       33.79198 175.6942       32.43427 25.90732 4.846647 34.03590 3.458788 -8.128578      5.954259 0.02 
1 1 1 5   13 0  o 347.2632 3.305760  16852.12       320.7310 174.4400      -58.7  18027.59       542.9624 16222.13       397.4918 359.0619 5.412397 340.6740 4.176171 18.38788       6.836260 0.63 
1 1 1 5   13 2  o 102.4853 2.830605  1468.766       80.97209 72.34791      30.9   0.000000       0.000000 1468.766       80.97209 ?        ?        102.4853 2.830605 ?              ?        0.10 
1 1 1 5   13 3  o 379.5900 4.640530  20143.64       492.1451 168.2414      -127.9 20376.71       863.5944 20031.54       598.9149 381.4851 8.102544 378.4624 5.664108 3.022705       9.886017 0.66 
1 1 1 5   13 4  o 430.2370 4.521360  25877.72       543.4851 37.24946      -122.0 25857.03       767.4391 25898.53       769.7743 429.9023 6.389447 430.2457 6.403774 -0.3433838     9.046179 0.22 
1 1 1 5   13 5  o 492.8072 5.152941  33962.43       709.4846 211.7590      -1.7   33385.52       984.8244 34584.93       1022.989 488.3529 7.217956 497.0260 7.366836 -8.673157      10.31354 0.82 
1 1 1 5   13 7  o 250.9166 2.764649  8798.720       193.8118 66.73469      -71.1  8658.835       269.2453 8949.148       279.2086 248.8644 3.872349 252.9978 3.950037 -4.133392      5.531535 0.26 
1 1 1 5   13 8  o 74.00812 2.044194  765.9387       42.22758 87.95003      -114.6 0.000000       0.000000 765.9387       42.22758 ?        ?        74.00812 2.044194 ?              ?        0.12 
1 1 1 5   13 9  o 60.75513 1.840660  516.2641       31.20802 19.39295      70.5   452.7946       36.85823 676.9957       58.65467 56.87178 2.324572 69.52171 3.027007 -12.64992      3.816597 0.02 
1 1 1 5   13 10 f 100.5237 1.515465  1411.982       42.56232 117.2126      71.2   1294.984       55.60722 1577.488       66.13751 96.25833 2.067674 106.2362 2.228254 -9.977829      3.039801 0.25 
1 1 1 5   13 11 o 251.5119 3.236014  8850.227       227.3945 1.307596      158.4  8425.685       375.6544 9095.756       285.6802 245.0587 5.486653 254.8736 4.011848 -9.814850      6.796932 0.01 
1 1 1 5   13 12 o 65.14292 1.845990  593.6498       33.56366 34.24705      71.3   593.6498       33.56366 0.000000       0.000000 65.14292 1.845990 ?        ?        ?              ?        0.06 
1 1 1 5   13 13 o 22.30470 2.907205  70.79021       17.68613 91.52637      128.3  49.21349       28.48491 84.32671       22.56188 18.49160 5.262514 24.30454 3.416803 -5.812943      6.274440 0.06 
1 1 1 5   13 14 o 79.94720 1.629716  893.3979       36.40207 20.12185      95.4   869.0748       43.62816 949.1309       66.04110 78.81532 1.982853 82.30161 2.876493 -3.486298      3.493697 0.04 
1 1 1 5   13 15 o 158.0606 3.814149  3502.427       168.4349 34.49858      132.1  3502.427       168.4349 0.000000       0.000000 158.0606 3.814149 ?        ?        ?              ?        0.15 
1 1 1 5   13 16 o 53.38816 2.369703  399.5566       35.25869 72.44147      -150.0 0.000000       0.000000 399.5566       35.25869 ?        ?        53.38816 2.369703 ?              ?        0.10 
1 1 1 5   13 17 o 35.45702 1.981541  176.3806       19.55171 88.96114      4.7    186.3120       23.33583 152.9877       35.81461 36.41806 2.305315 32.77552 3.993450 3.642536       4.611087 0.08 
1 1 1 5   13 18 o 77.10184 1.804045  831.3841       38.86180 51.69001      155.2  828.4542       44.80885 840.2768       78.06376 76.92300 2.086884 77.29673 3.624840 -0.3737335     4.182648 0.10 
1 1 1 5   13 19 o 46.93071 1.746804  308.4892       22.86407 16.00542      107.6  294.7267       29.79111 328.2141       35.66530 45.82190 2.334730 48.32962 2.651483 -2.507721      3.532892 0.02 
1 1 1 5   13 20 o 53.98122 1.978102  408.3978       29.78292 47.67655      -6.5   390.3468       46.13961 421.2913       38.99492 52.63915 3.151720 54.76902 2.555413 -2.129871      4.057521 0.07 
1 1 1 5   13 21 o 106.5147 1.699487  1587.801       50.57529 81.37131      -86.0  1579.590       69.23058 1597.198       74.06214 106.1528 2.334295 106.7184 2.483968 -0.5656509     3.408669 0.24 
1 1 1 5   13 22 o 18.23274 3.979164  48.86611       19.69939 62.70595      153.9  89.18392       31.93477 24.10057       25.02876 24.61496 4.816137 14.03353 5.029460 10.58144       6.963523 0.04 
1 1 1 5   13 23 o 61.80044 1.634606  535.5674       28.19903 46.95038      21.7   548.9385       39.04155 520.9834       40.77372 62.46424 2.240726 60.81812 2.404325 1.646130       3.286584 0.11 
1 1 1 5   13 24 o 45.39141 1.918643  289.9148       24.27718 15.34523      175.2  284.0912       30.58895 299.8260       39.90569 44.83009 2.451548 45.89128 3.131145 -1.061199      3.976702 0.03 
1 1 1 5   13 25 o 27.44535 2.280684  107.0158       17.33031 34.67130      60.8   126.4201       23.55030 84.09638       25.59466 29.70941 2.873018 23.87491 3.976868 5.834503       4.906090 0.04 
1 1 1 5   13 26 o 8.001077 3.607424  -7.772319      17.04529 6.962360      -97.0  -3.333327      18.61309 -30.84198      42.43233 8.895190 3.902837 11.60977 5.400750 -2.714580      6.663350 0.00 
1 1 1 5   13 27 o 13.73612 3.649271  28.51543       14.24114 18.99172      118.6  30.96123       19.25241 25.56013       21.16292 14.34066 4.392252 13.46299 4.640636 0.8776741      6.389630 0.01 
1 1 1 5   13 28 o 9.103072 3.506828  8.684189       12.59419 6.310896      69.6   33.12552       17.82222 -15.69501      17.79955 14.64419 4.160974 7.383216 3.455439 7.260976       5.408675 0.00 
1 1 1 5   13 29 o 27.64132 2.517527  111.0753       19.22900 20.15448      -85.2  140.6127       38.23703 101.0767       22.24675 29.77473 4.756458 26.09105 3.113210 3.683683       5.684714 0.03 
1 1 1 5   13 30 o 12.00797 3.946109  21.78249       15.30854 5.616355      -32.8  34.54683       30.27336 17.39717       17.74444 14.96273 5.506519 11.38270 4.211048 3.580031       6.932148 0.00 
1 1 1 5   13 31 o 31.30588 3.647895  150.9061       31.30938 28.77835      62.2   0.000000       0.000000 150.9061       31.30938 ?        ?        31.30588 3.647895 ?              ?        0.05 
1 1 1 5   14 0  o 43.79447 1.572941  268.2994       19.21483 53.40637      59.9   0.000000       0.000000 268.2994       19.21483 ?        ?        43.79447 1.572941 ?              ?        0.03 
1 1 1 5   14 1  o 324.9867 3.472195  14760.92       315.2684 104.4664      -94.8  15327.41       656.5767 14591.16       359.4132 330.9201 7.101522 323.0890 3.981632 7.831116       8.141561 0.45 
1 1 1 5   14 2  o 298.1740 3.713964  12426.76       309.3986 62.29650      -176.9 12275.68       530.3268 12504.72       380.9498 296.1957 6.408464 299.0664 4.559207 -2.870636      7.864781 0.28 
1 1 1 5   14 3  o 294.0933 3.654441  12089.09       300.2734 142.5300      117.5  12070.29       367.7209 12126.72       520.1947 293.8232 4.479415 294.3866 6.324659 -0.5633545     7.750256 0.56 
1 1 1 5   14 4  o 294.1180 3.176466  12089.90       261.0217 107.2930      -80.0  11973.98       365.2878 12210.84       373.1176 292.6390 4.467783 295.5163 4.519117 -2.877228      6.354802 0.46 
1 1 1 5   14 5  o 210.6909 2.384041  6202.954       140.3364 202.9355      54.9   6273.837       199.9575 6134.148       197.0068 211.8604 3.378136 209.4890 3.365962 2.371399       4.768806 0.57 
1 1 1 5   14 6  o 193.4796 3.175005  5232.588       171.6289 76.15910      124.3  0.000000       0.000000 5232.588       171.6289 ?        ?        193.4796 3.175005 ?              ?        0.25 
1 1 1 5   14 7  o 163.2665 1.970322  3724.778       89.87633 170.3053      170.4  3679.565       125.0863 3773.031       129.2233 162.2501 2.759395 164.2960 2.815158 -2.045883      3.942001 0.47 
1 1 1 5   14 8  o 29.98293 1.846312  126.0975       15.39141 62.84888      -81.7  132.4788       16.88508 94.74121       37.42922 30.72619 1.977405 25.52761 5.415903 5.198580       5.765599 0.04 
1 1 1 5   14 9  o 65.75459 1.355503  604.1222       24.90218 14.89514      -154.6 577.9034       32.99947 638.8004       37.95151 64.27991 1.839364 67.57700 2.012350 -3.297089      2.726318 0.02 
1 1 1 5   14 10 o 116.7151 1.850835  1903.932       60.35393 83.56398      139.2  1826.838       96.36048 1953.698       77.42109 114.2405 3.021688 118.2128 2.344141 -3.972382      3.824343 0.22 
1 1 1 5   14 11 o 77.82676 2.951674  848.6796       64.06494 54.70517      158.9  848.6796       64.06494 0.000000       0.000000 77.82676 2.951674 ?        ?        ?              ?        0.12 
1 1 1 5   14 12 o 61.76106 1.729340  533.6021       29.81112 105.7002      6.3    524.6001       50.45457 538.4302       36.95071 61.15418 2.961808 62.01744 2.135732 -0.8632584     3.651528 0.18 
1 1 1 5   14 13 o 43.02858 1.485734  259.0749       17.83433 55.10329      129.9  258.9657       22.75750 259.2486       28.71041 42.99658 1.899121 42.98489 2.400164 0.1168442E-01  3.060628 0.07 
1 1 1 5   14 14 o 137.5121 1.802346  2643.684       69.24523 84.21980      -2.2   2548.513       93.40559 2759.808       103.1770 134.9664 2.477059 140.4366 2.629614 -5.470154      3.612574 0.32 
1 1 1 5   14 15 o 182.6942 2.498669  4670.420       127.5394 77.71474      -143.9 4432.617       148.7069 5331.938       248.0233 177.9180 2.991579 194.8265 4.556524 -16.90854      5.450822 0.36 
1 1 1 5   14 16 o 91.14436 2.079071  1161.979       52.94316 24.58463      141.9  1161.979       52.94316 0.000000       0.000000 91.14436 2.079071 ?        ?        ?              ?        0.06 
1 1 1 5   14 17 o 153.8727 2.271308  3313.267       97.64463 66.85804      -92.7  3220.436       114.0958 3567.357       188.7632 151.6485 2.692904 159.2647 4.245947 -7.616196      5.027903 0.26 
1 1 1 5   14 18 o 80.95798 1.549981  916.4543       35.05878 61.81389      30.3   898.9592       46.63285 939.1973       53.16880 80.12391 2.084914 81.87506 2.326672 -1.751152      3.124143 0.13 
1 1 1 5   14 19 o 62.03827 1.596371  538.6285       27.64670 74.54481      -114.7 563.3096       36.86456 506.9048       41.79453 63.40479 2.083851 60.10205 2.494389 3.302734       3.250294 0.12 
1 1 1 5   14 20 f 81.23683 1.596651  923.2444       36.23880 38.12256      126.0  901.2448       48.51051 951.0238       54.51160 80.18515 2.167353 82.34416 2.371909 -2.159012      3.213000 0.09 
1 1 1 5   14 21 o 35.83266 3.136558  182.0545       31.08470 23.46164      171.3  0.000000       0.000000 182.0545       31.08470 ?        ?        35.83266 3.136558 ?              ?        0.03 
1 1 1 5   14 22 o 78.70555 1.599813  867.6538       35.17916 35.04119      -147.4 882.3375       48.60097 851.4933       50.98639 79.24557 2.197245 77.81525 2.347879 1.430321       3.215653 0.10 
1 1 1 5   14 23 o 80.41959 1.599536  906.5396       35.93906 67.43275      -0.6   907.0886       49.16394 905.9097       52.66779 80.29423 2.193606 80.19907 2.353070 0.9515381E-01  3.216962 0.21 
1 1 1 5   14 24 o 25.14795 2.454941  90.07671       17.02924 26.92642      115.1  117.3338       22.93985 56.61768       25.41603 28.63435 2.907705 19.39151 4.733322 9.242836       5.555095 0.03 
1 1 1 5   14 25 o 48.83931 2.259998  337.7852       30.75455 5.342762      -111.7 337.7852       30.75455 0.000000       0.000000 48.83931 2.259998 ?        ?        ?              ?        0.01 
1 1 1 5   14 26 o 21.23156 2.649748  65.24850       15.37680 3.883018      130.3  84.18855       20.67767 41.81665       22.99928 23.99795 3.160789 16.50928 4.738541 7.488667       5.695995 0.00 
1 1 1 5   14 27 o 25.76481 2.114569  94.90930       15.08775 12.44452      -95.8  94.49928       20.39005 95.40548       22.43017 25.44909 2.920573 25.45613 3.226111 -0.7043839E-02 4.351728 0.02 
1 1 1 5   14 28 o 30.31481 2.016826  131.4026       16.98467 21.86168      -139.4 154.0352       25.15780 112.4469       23.02374 32.49994 2.797842 27.63042 3.032240 4.869518       4.125821 0.04 
1 1 1 5   14 29 o 35.81427 4.042879  197.4650       39.74740 32.86889      -6.4   197.4650       39.74740 0.000000       0.000000 35.81427 4.042879 ?        ?        ?              ?        0.07 
1 1 1 5   14 30 o 15.11896 4.247495  36.84877       18.67917 10.14766      81.2   34.47045       29.28060 38.48086       24.25587 14.82401 5.422058 15.31583 4.962897 -0.4918242     7.350447 0.01 
1 1 1 5   14 31 o 9.191871 4.268309  -14.79651      26.31988 22.97192      135.6  -14.79651      26.31988 0.000000       0.000000 9.191871 4.268309 ?        ?        ?              ?        0.01 
1 1 1 5   15 0  o 305.4154 3.786656  13039.14       323.1154 175.3014      -116.6 0.000000       0.000000 13039.14       323.1154 ?        ?        305.4154 3.786656 ?              ?        0.67 
1 1 1 5   15 1  o 559.0781 5.220841  43720.66       815.4998 351.8309      99.3   47319.25       1399.728 41871.49       1003.384 580.9841 8.623202 546.9219 6.566453 34.06226       10.83872 0.92 
1 1 1 5   15 2  o 230.1716 3.630593  7405.752       233.4749 83.61574      -108.5 0.000000       0.000000 7405.752       233.4749 ?        ?        230.1716 3.630593 ?              ?        0.32 
1 1 1 5   15 3  o 284.1546 3.083369  11285.31       244.7885 148.8107      12.8   11767.40       360.0674 10871.01       333.7906 290.0803 4.442779 278.8233 4.284836 11.25702       6.172366 0.58 
1 1 1 5   15 4  o 140.7876 1.780364  2769.450       70.02998 32.23557      154.0  3016.383       105.2160 2573.055       93.83321 146.9150 2.563333 135.6917 2.475098 11.22327       3.563255 0.08 
1 1 1 5   15 5  o 161.1673 3.805019  3632.287       171.3344 216.6153      168.9  0.000000       0.000000 3632.287       171.3344 ?        ?        161.1673 3.805019 ?              ?        0.56 
1 1 1 5   15 6  o 268.3198 3.395519  10067.21       254.5480 78.82108      -162.3 10162.42       313.4471 9882.801       436.2220 269.5197 4.162583 265.5931 5.878681 3.926636       7.203193 0.40 
1 1 1 5   15 7  o 32.44582 1.471389  147.3957       13.30348 22.98376      -23.7  137.6132       17.36898 161.2798       20.69229 31.31652 1.995515 33.89889 2.196631 -2.582363      2.967704 0.02 
1 1 1 5   15 8  o 170.7299 2.903378  4076.176       138.4918 30.46694      -175.7 0.000000       0.000000 4076.176       138.4918 ?        ?        170.7299 2.903378 ?              ?        0.12 
1 1 1 5   15 9  o 174.7830 2.081047  4270.389       101.6230 49.32777      -117.0 4154.594       139.0129 4403.299       148.9324 172.3441 2.887007 177.4182 3.004555 -5.074112      4.166793 0.21 
1 1 1 5   15 10 o 52.82948 1.356195  390.2728       20.00093 57.97546      -46.4  383.6898       26.03073 399.7605       31.25048 52.36249 1.781921 53.43157 2.097454 -1.069077      2.752191 0.09 
1 1 1 5   15 11 o 70.04366 2.101243  686.6159       41.07377 63.64115      -72.1  0.000000       0.000000 686.6159       41.07377 ?        ?        70.04366 2.101243 ?              ?        0.13 
1 1 1 5   15 12 f 77.47906 1.428131  838.9780       30.91457 107.6201      -65.5  855.0324       42.19493 820.3732       45.42294 78.20186 1.931223 76.56425 2.125489 1.637611       2.871815 0.24 
1 1 1 5   15 13 o 61.66455 1.401180  531.4531       24.14017 75.54765      65.7   548.4859       31.94810 508.7880       36.85373 62.60751 1.828409 60.27422 2.192113 2.333290       2.854547 0.13 
1 1 1 5   15 14 o 119.8866 1.679439  2009.342       56.25297 84.32538      -126.0 1992.861       77.16605 2028.032       82.17768 119.3529 2.314102 120.3915 2.443134 -1.038612      3.365111 0.27 
1 1 1 5   15 15 o 113.1013 1.639507  1788.389       51.80739 72.33698      74.3   1749.112       69.80311 1836.559       77.30300 111.8142 2.234431 114.5610 2.415176 -2.746742      3.290252 0.21 
1 1 1 5   15 16 o 133.2850 2.469986  2486.679       91.97857 24.89206      -162.0 2486.679       91.97857 0.000000       0.000000 133.2850 2.469986 ?        ?        ?              ?        0.09 
1 1 1 5   15 17 o 16.00735 3.341218  37.28289       14.45939 70.48793      -48.4  45.00571       16.15755 6.227597       32.40078 17.61472 3.406352 13.06904 5.417556 4.545680       6.399464 0.03 
1 1 1 5   15 18 o 25.67573 2.278501  93.02624       16.17538 37.34106      103.1  111.0351       19.91146 58.07756       27.73801 28.03524 2.570660 19.89564 4.997389 8.139595       5.619803 0.02 
1 1 1 5   15 19 o 125.9679 1.780575  2220.422       62.66583 21.86036      26.3   2153.415       84.18264 2303.700       93.84901 123.9621 2.430652 128.1820 2.620546 -4.219910      3.574259 0.08 
1 1 1 5   15 20 o 88.47725 1.916703  1096.294       47.38023 21.15635      -133.6 1068.870       78.98862 1111.707       59.21620 87.10088 3.251579 89.00499 2.383452 -1.904114      4.031577 0.06 
1 1 1 5   15 21 o 35.80031 1.925491  180.1703       19.18838 45.00456      161.6  181.9911       24.84311 177.4778       30.21042 35.90597 2.491904 35.35660 3.089265 0.5493698      3.969023 0.06 
1 1 1 5   15 22 o 26.38704 2.748159  99.18988       19.96366 22.12037      -10.4  116.8558       31.13610 86.85745       26.01481 28.37510 4.041621 24.41213 3.948975 3.962975       5.650584 0.02 
1 1 1 5   15 23 o 100.6300 1.657009  1420.608       46.58686 35.77049      -110.1 1394.906       63.08028 1451.446       69.09767 99.53206 2.268401 101.4674 2.437396 -1.935326      3.329646 0.15 
1 1 1 5   15 24 o 42.67751 2.127835  257.3752       25.29157 9.168639      131.1  289.3662       28.31122 130.9495       56.28111 45.22913 2.247460 28.68460 7.068953 16.54453       7.417626 0.02 
1 1 1 5   15 25 o 16.86737 3.181925  42.05759       14.44537 11.99222      4.5    45.04104       18.96906 37.93899       22.28749 17.26369 4.009729 15.85365 4.697573 1.410043       6.176174 0.01 
1 1 1 5   15 26 o 20.55938 2.757050  61.58366       15.43789 7.625649      87.3   68.93019       20.28517 51.47224       23.79816 21.52312 3.492997 18.18538 4.662393 3.337740       5.825714 0.01 
1 1 1 5   15 27 o 21.51679 2.743132  67.73148       16.11609 33.76788      17.9   63.34541       25.38206 70.69408       20.86060 20.04044 4.626832 21.66960 3.569800 -1.629160      5.843889 0.04 
1 1 1 5   15 28 o 15.89765 3.641221  39.11920       15.82449 22.56944      -106.0 23.33678       27.21049 47.18488       19.45225 13.39711 5.156304 17.31363 4.087351 -3.916525      6.579811 0.02 
1 1 1 5   15 29 o 23.46537 2.608817  81.03280       16.81459 11.15182      164.7  127.6839       31.43217 62.33068       19.90164 28.61177 4.044711 20.04205 3.690083 8.569725       5.475070 0.01 
1 1 1 5   15 30 o 11.47744 4.814696  10.85867       26.04079 21.38948      170.4  10.85867       26.04079 0.000000       0.000000 11.47744 4.814696 ?        ?        ?              ?        0.01 
1 1 1 5   16 0  o 76.84841 1.188688  825.0654       25.52193 110.7154      -44.2  1007.026       45.59347 742.0305       30.79953 84.89471 1.922256 72.87690 1.512667 12.01781       2.446064 0.16 
1 1 1 5   16 1  o 133.5733 1.934181  2493.015       72.18176 33.37326      54.4   2308.852       119.4114 2599.053       90.60998 128.4715 3.329618 136.3760 2.378085 -7.904510      4.091655 0.08 
1 1 1 5   16 2  o 342.0364 3.260720  16354.85       311.5995 139.7045      157.4  16947.65       511.1743 16004.33       393.0724 347.9742 5.257885 338.2729 4.159054 9.701355       6.703961 0.68 
1 1 1 5   16 3  o 284.5843 4.339738  11329.98       345.0526 79.66492      -93.8  0.000000       0.000000 11329.98       345.0526 ?        ?        284.5843 4.339738 ?              ?        0.42 
1 1 1 5   16 4  o 251.2399 3.203027  8825.648       224.8330 199.3052      86.3   8906.935       394.0739 8786.419       273.7615 252.1633 5.593517 250.6260 3.909627 1.537262       6.824413 0.72 
1 1 1 5   16 5  o 80.36270 1.607100  902.4053       36.08347 195.5103      -92.8  871.0123       41.74580 995.1551       71.75498 78.94856 1.892595 84.30828 3.051321 -5.359718      3.590609 0.34 
1 1 1 5   16 6  o 163.1979 2.243354  3722.755       102.2877 31.43378      -0.1   3648.147       123.6640 3884.371       182.0086 161.5311 2.740164 166.6033 3.910187 -5.072281      4.774731 0.12 
1 1 1 5   16 7  o 174.8642 2.071986  4274.079       101.2275 26.50778      72.1   4212.015       140.5214 4341.028       145.9473 173.5402 2.898221 176.1731 2.965143 -2.632874      4.146295 0.11 
1 1 1 5   16 9  o 104.3808 1.528693  1522.731       44.58119 14.95202      91.2   1509.963       61.24403 1537.121       65.01990 103.9205 2.109364 104.8460 2.219646 -0.9254150     3.062066 0.05 
1 1 1 5   16 10 o 192.6951 2.247022  5192.843       120.9731 80.65121      49.1   4866.104       159.9153 5629.985       184.9700 186.4445 3.069938 200.5128 3.301783 -14.06822      4.508469 0.43 
1 1 1 5   16 11 o 123.4067 1.673645  2128.844       57.70496 30.83510      27.4   2080.992       78.63682 2184.678       84.94164 121.9758 2.307499 124.9689 2.432808 -2.993118      3.353074 0.12 
1 1 1 5   16 12 o 167.8519 2.375776  3941.510       111.4147 89.45110      -116.6 3907.287       191.7592 3958.950       136.8910 166.8805 4.112820 168.1615 2.913651 -1.280960      5.040302 0.42 
1 1 1 5   16 13 o 82.74249 2.566534  959.0614       59.25991 64.14835      26.3   959.0614       59.25991 0.000000       0.000000 82.74249 2.566534 ?        ?        ?              ?        0.16 
1 1 1 5   16 14 o 97.08276 1.534377  1317.566       41.61837 96.30522      -96.1  1265.131       55.05948 1387.459       63.56763 95.10361 2.072165 99.58155 2.284790 -4.477936      3.084499 0.25 
1 1 1 5   16 15 o 109.6467 1.883954  1681.460       57.71339 112.9293      79.8   1715.276       68.48813 1598.627       107.1905 110.7188 2.214028 106.6844 3.601368 4.034416       4.227502 0.33 
1 1 1 5   16 16 o 49.68196 1.552204  345.4580       21.51915 6.430295      16.7   382.0326       27.51115 287.8089       34.53946 52.22582 1.888549 45.24336 2.745355 6.982464       3.332205 0.01 
1 1 1 5   16 17 o 93.56175 1.571574  1224.196       41.08129 95.25475      156.6  1219.515       54.93757 1230.134       61.87452 93.34222 2.106592 93.69419 2.365570 -0.3519745     3.167594 0.24 
1 1 1 5   16 18 f 48.96132 1.721734  335.7931       23.51546 45.71298      25.0   353.4736       28.10024 294.4788       42.95498 50.21132 2.007121 45.65686 3.391638 4.554459       3.941033 0.06 
1 1 1 5   16 19 o 143.8386 1.921735  2896.969       77.22893 54.31365      -145.2 2849.750       104.0368 2954.926       115.2599 142.5209 2.612747 145.0696 2.843746 -2.548676      3.861780 0.23 
1 1 1 5   16 20 o 63.18318 1.553732  558.8046       27.42764 7.812922      55.2   552.0598       35.81852 568.3655       42.64570 62.72125 2.046747 63.58729 2.404791 -0.8660431     3.157878 0.02 
1 1 1 5   16 21 o 31.47232 2.000140  139.5451       17.49633 48.25206      -86.5  147.0685       22.22930 127.2960       28.36422 32.24071 2.487012 29.79214 3.472715 2.448572       4.271414 0.06 
1 1 1 5   16 22 o 64.95672 1.547511  591.4409       28.08463 37.12031      107.1  588.8649       37.26654 594.8269       42.72624 64.69698 2.064336 64.95453 2.358283 -0.2575455     3.134164 0.10 
1 1 1 5   16 23 o 70.58611 1.842663  700.7626       36.30818 44.45565      -119.0 695.3513       41.06253 720.1554       77.73494 70.24341 2.094666 70.70652 3.950722 -0.4631119     4.471670 0.14 
1 1 1 5   16 24 o 9.412839 3.822916  5.776556       15.71768 17.10533      8.6    -1.366787      24.48932 10.78030       20.49622 10.46666 4.536113 11.14463 4.420306 -0.6779709     6.333674 0.01 
1 1 1 5   16 25 o 36.66477 1.785877  190.1215       18.23908 12.62263      -31.0  176.1621       24.09233 208.8634       27.91592 35.09144 2.473189 38.16568 2.634149 -3.074242      3.613227 0.02 
1 1 1 5   16 26 o 15.78181 3.617272  37.90244       15.60770 19.08554      54.8   29.12323       24.27507 44.08917       20.37808 14.22409 4.966461 16.84905 4.311545 -2.624965      6.576865 0.02 
1 1 1 5   16 27 o 12.82295 3.990196  24.96990       15.81465 15.94834      95.8   -9.462663      27.69721 41.62590       19.26357 10.09144 4.569524 16.27046 4.206841 -6.179014      6.211124 0.01 
1 1 1 5   16 28 o 41.50055 2.278011  248.5409       26.31186 13.44304      -176.1 224.2011       37.42686 272.3261       36.99803 38.57504 3.511129 42.86689 3.110356 -4.291847      4.690665 0.03 
1 1 1 5   16 29 o 21.60257 4.958076  78.20303       29.28983 18.79505      -131.2 78.20303       29.28983 0.000000       0.000000 21.60257 4.958076 ?        ?        ?              ?        0.02 
1 1 1 5   16 30 o 30.67268 2.623918  139.1120       22.27026 2.960273      75.3   100.4513       31.50985 177.6994       31.47997 24.53539 4.768491 34.12773 3.344429 -9.592337      5.824407 0.01 
1 1 1 5   17 0  o 123.9789 1.639819  2147.740       56.80079 143.5741      157.3  1856.748       73.81348 2570.240       88.94228 115.2611 2.292145 135.6089 2.347520 -20.34777      3.280972 0.38 
1 1 1 5   17 1  o 100.7987 1.677561  1419.731       47.24371 9.900738      -15.1  0.000000       0.000000 1419.731       47.24371 ?        ?        100.7987 1.677561 ?              ?        0.02 
1 1 1 5   17 2  f 245.5274 2.705075  8427.525       185.5625 45.77521      -5.1   7730.546       340.3214 8722.411       221.3638 234.9247 5.185012 249.7516 3.172396 -14.82693      6.078524 0.26 
1 1 1 5   17 3  f 148.0501 2.107888  3063.449       87.19012 66.07743      114.9  3063.191       148.6805 3063.584       107.6417 147.9748 3.596296 148.0344 2.602599 -0.5960083E-01 4.439241 0.24 
1 1 1 5   17 4  o 92.99430 1.685309  1208.495       43.78716 92.54726      -46.4  1160.324       50.86532 1346.353       86.04825 91.11561 1.998105 98.06255 3.144777 -6.946945      3.725862 0.22 
1 1 1 5   17 5  o 92.23330 2.977109  1191.092       76.61680 24.90897      113.7  1191.092       76.61680 0.000000       0.000000 92.23330 2.977109 ?        ?        ?              ?        0.06 
1 1 1 5   17 6  o 133.7059 1.721457  2498.565       64.30692 67.25135      49.4   2496.328       90.07852 2500.890       91.83434 133.6151 2.412987 133.7348 2.457819 -0.1196747     3.444326 0.23 
1 1 1 5   17 8  o 96.67497 2.070970  1306.797       55.93693 87.14563      104.2  1375.762       84.48505 1252.967       74.64011 99.09285 3.055243 94.58336 2.827708 4.509491       4.162985 0.26 
1 1 1 5   17 9  o 158.2982 1.935819  3503.569       85.61536 49.94320      -6.0   3422.905       117.5659 3594.648       124.9258 156.4020 2.690469 160.2676 2.789946 -3.865555      3.875877 0.25 
1 1 1 5   17 11 o 107.3894 1.569281  1612.091       47.08395 44.12611      92.0   1609.634       64.65244 1614.866       68.70576 107.2761 2.157104 107.4419 2.288804 -0.1658020     3.145111 0.15 
1 1 1 5   17 12 o 71.02927 1.726808  705.3865       34.26827 93.87975      -160.8 701.4402       58.01755 707.5009       42.46771 70.71197 2.943107 71.08723 2.140679 -0.3752670     3.639283 0.21 
1 1 1 5   17 13 o 85.64419 1.467578  1025.335       35.11638 63.27213      40.5   1013.934       46.97512 1039.777       52.87000 85.14373 1.974715 86.18174 2.197544 -1.038010      2.954437 0.16 
1 1 1 5   17 14 o 91.46574 2.116874  1170.467       54.09589 43.83841      167.2  1170.467       68.43746 1170.467       88.31461 91.38446 2.683375 91.28365 3.469124 0.1008072      4.385809 0.12 
1 1 1 5   17 15 f 143.6449 1.863193  2886.255       74.77540 72.33872      20.7   2872.077       102.6580 2902.278       109.1358 143.2069 2.565771 143.9365 2.713848 -0.7295837     3.734722 0.29 
1 1 1 5   17 16 o 93.91047 1.571486  1233.326       41.23209 76.51975      86.7   1293.147       56.48754 1165.106       60.32322 96.11992 2.103432 91.18295 2.369891 4.936974       3.168723 0.20 
1 1 1 5   17 17 o 60.82393 1.916288  518.2614       32.52399 69.29116      -110.7 488.3154       52.70803 536.6749       41.33093 58.88609 3.215917 61.84784 2.396417 -2.961750      4.010603 0.12 
1 1 1 5   17 18 o 106.7008 1.655018  1593.086       49.33797 43.32417      -132.1 1648.536       67.87904 1530.980       71.83801 108.4669 2.239894 104.4952 2.460634 3.971718       3.327439 0.15 
1 1 1 5   17 19 o 102.7173 1.811987  1477.678       52.00072 31.19431      1.6    1500.837       63.72588 1431.526       89.95998 103.4556 2.204708 100.7787 3.199046 2.676910       3.885181 0.11 
1 1 1 5   17 20 f 53.01922 1.675714  394.2350       24.79125 67.90032      -139.0 400.4045       29.63239 379.8433       45.25821 53.39013 1.990011 51.78477 3.142925 1.605358       3.719963 0.14 
1 1 1 5   17 21 o 28.24267 2.020162  112.6009       15.83527 31.97717      91.2   124.7297       19.47907 88.96567       27.19195 29.67701 2.368946 24.65444 4.090935 5.022566       4.727330 0.04 
1 1 1 5   17 22 o 37.10752 2.049691  194.2944       21.16757 18.93013      -10.3  201.0675       23.11884 159.1752       52.64325 37.72180 2.203218 32.33389 6.049710 5.387909       6.438413 0.03 
1 1 1 5   17 23 o 12.98376 3.533069  24.98386       13.15533 25.21042      -8.5   27.32997       16.57513 20.99041       21.62506 13.63262 4.053995 12.91307 4.668959 0.7195492      6.183369 0.02 
1 1 1 5   17 24 o 50.03891 1.571080  352.5907       21.93706 10.96978      99.4   370.1206       29.28332 330.1712       33.11650 51.12564 2.054262 48.13733 2.470625 2.988316       3.213095 0.03 
1 1 1 5   17 25 o 10.96437 4.491688  8.567812       21.92641 13.09215      -30.7  0.000000       0.000000 8.567812       21.92641 ?        ?        10.96437 4.491688 ?              ?        0.01 
1 1 1 5   17 26 o 36.13325 1.735989  185.2759       17.47400 9.194524      -104.1 194.8251       23.42748 173.3019       26.23392 36.84652 2.286991 34.54345 2.740681 2.303070       3.569546 0.02 
1 1 1 5   17 27 o 30.74226 2.138771  135.9968       18.25552 43.23960      -99.8  159.0033       30.41106 123.0359       22.82565 32.56505 3.392147 28.90037 2.864543 3.664686       4.439849 0.08 
1 1 1 5   17 28 o 23.78401 3.050222  84.88804       19.80278 21.81172      133.9  103.9270       27.12340 63.15444       28.97935 25.84080 3.876317 19.24119 5.247097 6.599606       6.523639 0.03 
1 1 1 5   17 29 o 28.41333 2.644653  119.3936       20.75326 11.98645      83.8   96.57454       29.34206 142.2359       29.35702 24.32648 4.482288 30.41448 3.519665 -6.087997      5.699031 0.02 
1 1 1 5   17 30 o 17.83662 3.799597  50.94394       18.35461 8.295152      78.4   23.66143       26.59488 75.75860       25.36356 12.94200 5.065090 21.44460 4.381502 -8.502599      6.697216 0.01 
1 1 1 5   18 0  o 97.78996 1.311405  1336.186       35.82959 79.84580      163.6  1564.796       64.04127 1232.023       43.22828 105.8049 2.166424 93.89493 1.647840 11.90993       2.721905 0.21 
1 1 1 5   18 1  o 202.0282 2.061502  5705.007       116.3607 36.33979      162.4  5939.515       191.7500 5568.312       146.3976 206.0426 3.330944 199.5572 2.625763 6.485382       4.241441 0.20 
1 1 1 5   18 2  o 146.3540 2.126224  2994.157       86.94098 90.44338      -5.2   3034.658       106.7193 2914.233       149.9176 147.3170 2.592860 144.2422 3.723169 3.074860       4.537060 0.33 
1 1 1 5   18 3  f 56.70538 1.425592  449.6171       22.56762 34.14312      -148.0 0.000000       0.000000 449.6171       22.56762 ?        ?        56.70538 1.425592 ?              ?        0.05 
1 1 1 5   18 4  o 148.4569 1.816330  3080.572       75.33660 47.19553      108.3  3000.170       146.3098 3109.580       87.88241 146.3856 3.577372 149.1393 2.109109 -2.753677      4.152822 0.20 
1 1 1 5   18 5  o 164.2995 1.760684  3773.254       80.82178 15.34201      45.6   3498.366       119.7711 4003.079       109.5148 158.1360 2.710881 169.1917 2.316770 -11.05574      3.565992 0.08 
1 1 1 5   18 6  o 76.23911 1.600427  812.4162       34.08979 88.13567      179.7  898.5233       63.34301 777.3080       40.44675 80.07998 2.835632 74.53845 1.943852 5.541527       3.437931 0.22 
1 1 1 5   18 7  o 56.80945 1.603592  451.4720       25.42674 55.24603      67.6   490.0341       46.47587 434.9994       30.37587 59.10486 2.822607 55.74330 1.953426 3.361557       3.432635 0.11 
1 1 1 5   18 9  o 75.20721 1.521400  790.6137       31.96787 46.04953      -146.9 805.2972       39.54807 762.9332       54.29968 75.89076 1.865201 73.78697 2.638191 2.103790       3.230948 0.11 
1 1 1 5   18 10 o 41.52761 2.220772  241.9315       25.67258 47.35057      -149.8 0.000000       0.000000 241.9315       25.67258 ?        ?        41.52761 2.220772 ?              ?        0.07 
1 1 1 5   18 11 o 53.09834 1.386092  394.3567       20.54529 16.60107      -10.0  416.3662       27.03658 364.2777       31.60661 54.53953 1.776681 50.97903 2.224447 3.560501       2.846887 0.03 
1 1 1 5   18 12 o 118.5117 1.904313  1964.313       63.05371 83.08395      142.1  1946.005       101.2276 1975.921       80.59949 117.8075 3.078132 118.8180 2.427947 -1.010490      3.920437 0.30 
1 1 1 5   18 13 o 87.50926 1.806979  1070.995       44.17920 41.98355      -70.3  1173.141       78.43693 1023.533       53.46695 91.43682 3.074729 85.49274 2.240370 5.944084       3.804368 0.11 
1 1 1 5   18 14 o 140.2278 1.852858  2750.610       72.59174 22.66388      38.3   2774.388       99.51073 2723.564       106.1290 140.7514 2.530500 139.4286 2.724403 1.322784       3.718307 0.10 
1 1 1 5   18 15 o 98.48962 1.574657  1356.564       43.32985 42.02049      -14.5  1326.793       57.24606 1396.499       66.30180 97.36076 2.104509 99.85857 2.376452 -2.497818      3.174348 0.12 
1 1 1 5   18 16 o 99.93623 2.369387  1399.101       66.15609 48.28179      -169.7 0.000000       0.000000 1399.101       66.15609 ?        ?        99.93623 2.369387 ?              ?        0.14 
1 1 1 5   18 17 o 91.96391 1.559220  1183.180       40.06227 75.81831      17.2   1197.814       53.60982 1164.671       60.28989 92.47885 2.074871 91.12408 2.370114 1.354774       3.150005 0.22 
1 1 1 5   18 18 o 62.00612 1.508064  538.0073       26.12554 52.08872      -165.8 552.0898       33.40248 515.8181       41.92846 62.75172 1.907421 60.57598 2.482669 2.175739       3.130799 0.11 
1 1 1 5   18 19 o 86.06105 1.557221  1037.125       37.44275 30.59552      99.1   1040.177       49.34068 1032.982       57.49349 86.11217 2.050830 85.71480 2.403150 0.3973770      3.159277 0.10 
1 1 1 5   18 20 o 26.74000 2.053885  101.0062       15.22687 26.55330      11.6   108.2557       17.36340 76.86623       31.68454 27.65611 2.267034 22.65464 5.126007 5.001471       5.604943 0.03 
1 1 1 5   18 21 o 12.22528 3.609590  21.66472       13.17835 20.31243      166.1  28.51333       14.69249 -6.519784      29.80570 13.89353 3.713734 11.15998 4.916163 2.733552       6.161208 0.01 
1 1 1 5   18 22 o 49.13570 1.537434  339.1988       21.07995 38.74704      41.0   323.8134       26.89574 363.7015       33.94205 47.90925 2.013830 50.67599 2.404171 -2.766739      3.136168 0.09 
1 1 1 5   18 23 o 54.61871 1.539983  419.6581       23.47656 40.33051      -144.5 451.9110       31.35582 378.5131       35.41535 56.55070 1.987674 51.58810 2.464272 4.962601       3.165989 0.11 
1 1 1 5   18 24 o 39.88239 1.680867  224.7529       18.68748 13.55940      -83.5  224.9667       24.20874 224.4378       29.39640 39.74533 2.188542 39.51220 2.678719 0.2331276      3.459083 0.03 
1 1 1 5   18 25 o 11.11673 3.531399  18.05647       12.32505 17.58542      152.7  24.63610       15.28198 5.812598       20.84674 12.79405 3.912205 10.35392 4.323106 2.440128       5.830488 0.01 
1 1 1 5   18 26 o 6.440754 2.989891  -10.02641      12.89948 15.73864      -15.7  0.3210239      19.12119 -18.66886      17.47500 9.244735 4.007383 7.016024 3.326169 2.228711       5.207929 0.00 
1 1 1 5   18 27 o 13.70289 4.135563  29.64686       17.15309 11.20209      -38.3  30.26906       21.40845 28.53122       28.66700 13.90181 4.669534 14.04910 5.320297 -0.1472864     7.078849 0.01 
1 1 1 5   18 28 o 11.43470 4.010591  19.24414       15.84113 4.519558      65.5   26.23955       22.46935 12.33106       22.33673 13.13782 4.757987 11.12006 4.541918 2.017759       6.577801 0.00 
1 1 1 5   18 29 o 22.45155 3.086495  76.85728       18.84894 8.731496      111.9  68.10062       26.67191 85.59365       26.64097 19.95353 4.835540 22.85166 4.331221 -2.898129      6.491681 0.01 
1 1 1 5   19 0  o 121.6536 1.858039  2068.781       63.15253 61.44331      9.6    0.000000       0.000000 2068.781       63.15253 ?        ?        121.6536 1.858039 ?              ?        0.22 
1 1 1 5   19 1  o 154.7780 2.222588  3349.802       96.11234 8.789604      -87.3  3322.299       116.3624 3408.850       170.5002 154.1057 2.702608 155.9290 3.916797 -1.823318      4.758717 0.05 
1 1 1 5   19 2  o 151.1683 1.663696  3194.115       70.26604 22.83931      69.7   3171.496       111.4601 3209.033       90.51881 150.5661 2.649608 151.4927 2.138633 -0.9266205     3.405022 0.12 
1 1 1 5   19 3  o 37.17582 1.197343  193.3252       12.42004 17.39859      84.1   165.6954       21.60756 206.9583       15.17799 34.34647 2.264343 38.45582 1.415085 -4.109348      2.670152 0.02 
1 1 1 5   19 4  o 90.42155 1.599002  1142.840       40.39540 38.62735      -29.9  0.000000       0.000000 1142.840       40.39540 ?        ?        90.42155 1.599002 ?              ?        0.12 
1 1 1 5   19 5  o 132.8616 1.689635  2467.675       62.71960 53.79643      -17.2  2396.698       121.6089 2493.397       73.20726 130.7612 3.331422 133.5358 1.962211 -2.774597      3.866348 0.25 
1 1 1 5   19 6  f 81.34288 1.382545  924.7700       31.42026 17.45301      62.3   838.3671       65.66636 950.4254       35.78224 77.31687 3.045849 82.45816 1.553185 -5.141289      3.419003 0.05 
1 1 1 5   19 7  o 104.9279 3.134336  1543.436       91.78255 72.92698      -165.6 1543.436       91.78255 0.000000       0.000000 104.9279 3.134336 ?        ?        ?              ?        0.26 
1 1 1 5   19 8  o 119.7831 2.344062  2007.490       78.44688 9.448632      -152.8 0.000000       0.000000 2007.490       78.44688 ?        ?        119.7831 2.344062 ?              ?        0.04 
1 1 1 5   19 9  o 168.0580 2.031606  3950.355       95.39144 70.35999      73.2   4011.811       135.2064 3889.447       134.6034 169.2576 2.859159 166.6518 2.890914 2.605789       4.065978 0.39 
1 1 1 5   19 10 o 84.75329 2.163638  1005.594       51.19137 93.20909      -103.6 0.000000       0.000000 1005.594       51.19137 ?        ?        84.75329 2.163638 ?              ?        0.26 
1 1 1 5   19 11 o 107.5181 2.162617  1617.464       64.96388 77.93642      140.5  1617.464       64.96388 0.000000       0.000000 107.5181 2.162617 ?        ?        ?              ?        0.26 
1 1 1 5   19 12 o 143.2359 1.844870  2869.663       73.82925 41.16610      88.1   2913.721       103.3450 2823.740       105.5093 144.2468 2.564322 141.9890 2.659654 2.257828       3.694524 0.19 
1 1 1 5   19 13 o 172.9727 2.463434  4189.904       119.0500 95.15652      -41.7  3863.364       191.5269 4395.506       151.9759 165.7258 4.136460 177.0451 3.072416 -11.31932      5.152673 0.46 
1 1 1 5   19 14 o 84.10580 1.838098  989.7051       43.19221 50.70334      126.1  1064.860       74.95541 952.3442       52.84864 87.06423 3.086313 82.43548 2.296849 4.628754       3.847186 0.13 
1 1 1 5   19 15 o 90.83699 3.189995  1160.155       80.83304 72.79462      -55.3  1160.155       80.83304 0.000000       0.000000 90.83699 3.189995 ?        ?        ?              ?        0.20 
1 1 1 5   19 16 o 81.29354 1.504128  924.4594       34.16267 54.13334      -54.8  915.5039       44.66479 937.0847       53.03222 80.85855 1.977100 81.73641 2.324635 -0.8778610     3.051696 0.15 
1 1 1 5   19 17 o 77.61503 1.719362  843.3748       37.28412 73.67486      146.2  879.2351       55.78629 814.4263       50.12267 79.10815 2.527278 76.16216 2.358347 2.945992       3.456723 0.19 
1 1 1 5   19 18 o 68.84962 1.493763  663.6029       28.73387 30.80033      61.2   705.6384       37.85810 606.4832       44.13102 70.92312 1.912303 65.66468 2.409564 5.258438       3.076182 0.08 
1 1 1 5   19 19 o 55.75356 1.504977  435.7834       23.42156 28.14801      -59.0  460.1502       29.75869 396.1204       37.96716 57.23869 1.863341 52.97013 2.573164 4.268555       3.176982 0.07 
1 1 1 5   19 20 o 42.43403 1.585532  252.8710       18.76444 40.67882      95.8   266.8643       23.26939 226.8512       31.73045 43.54180 1.917495 39.94603 2.862065 3.595776       3.445026 0.08 
1 1 1 5   19 21 o 34.09370 1.710916  163.7009       16.24515 11.09605      -41.6  193.0652       20.35659 112.2052       26.95756 36.98477 1.977209 27.79595 3.552347 9.188826       4.065529 0.02 
1 1 1 5   19 22 o 19.34340 2.459274  53.86752       12.99072 44.99358      -141.2 60.10137       15.08123 35.94093       25.57453 20.38627 2.715276 15.67056 5.097391 4.715703       5.775476 0.05 
1 1 1 5   19 23 o 13.33011 3.383372  26.70273       12.62020 30.08673      -174.1 38.17216       14.60377 -7.125165      25.08023 15.96033 3.380344 9.945318 4.438097 6.015013       5.578838 0.02 
1 1 1 5   19 24 o 19.80316 2.458241  56.90383       13.30908 10.86098      -39.6  47.56496       16.30843 75.52534       23.02886 17.77880 3.407187 22.34160 3.826912 -4.562799      5.123883 0.01 
1 1 1 5   19 25 o 33.82581 1.715730  162.5715       16.16171 10.71946      -22.9  172.2542       21.07345 148.7428       25.18423 34.64112 2.188560 31.87815 2.857938 2.762972       3.599668 0.02 
1 1 1 5   19 26 o 41.49326 2.304617  248.9337       26.61201 9.644561      69.4   320.8329       34.46366 142.7516       41.88174 46.87731 2.642100 29.30938 5.310009 17.56793       5.931011 0.03 
1 1 1 5   19 27 o 10.38811 3.856298  14.26725       14.90387 16.12731      -147.4 24.94094       20.29286 1.767446       21.96026 12.81323 4.535412 9.830365 4.277613 2.982866       6.234415 0.01 
1 1 1 5   19 28 o 8.443595 3.601553  2.641501       14.97850 19.70804      82.3   -0.2986802     21.04753 5.658500       21.32071 9.367118 4.128603 10.07446 4.297041 -0.7073421     5.959021 0.01 
1 1 1 5   19 29 o 26.25891 3.946705  110.4773       28.06004 11.32241      -16.7  0.000000       0.000000 110.4773       28.06004 ?        ?        26.25891 3.946705 ?              ?        0.02 
1 1 1 5   20 0  o 68.19438 1.806985  650.6463       34.39783 27.06289      94.4   879.0441       57.37650 522.4994       42.97759 79.21524 2.595981 61.05613 2.524876 18.15911       3.621341 0.07 
1 1 1 5   20 1  f 100.6097 1.335367  1414.693       37.53629 22.38091      29.1   1444.319       62.23578 1397.755       47.05902 101.6176 2.192099 99.99183 1.684487 1.625816       2.764560 0.09 
1 1 1 5   20 2  o 139.1375 1.582173  2706.189       61.50482 23.82784      -118.9 2800.488       101.6220 2651.680       77.26252 141.4637 2.571178 137.7011 2.008263 3.762604       3.262526 0.13 
1 1 1 5   20 3  o 175.7599 1.857379  4319.422       91.20761 6.361032      -59.1  4217.172       142.6010 4390.210       118.6505 173.5452 2.941029 177.1392 2.397420 -3.594040      3.794374 0.04 
1 1 1 5   20 4  o 99.29551 1.468516  1378.158       40.73981 11.36076      36.2   1281.804       80.78369 1411.021       47.17853 95.62138 3.027649 100.4631 1.680842 -4.841766      3.462930 0.04 
1 1 1 5   20 5  o 101.8404 1.321240  1449.561       37.59348 19.73918      97.4   1494.230       61.34348 1422.694       47.57402 103.3570 2.124310 100.8764 1.687989 2.480598       2.713301 0.08 
1 1 1 5   20 6  o 161.3934 1.930879  3642.797       87.06660 2.817530      130.2  3366.294       116.5218 3992.328       131.0090 155.0665 2.689544 168.8589 2.776939 -13.79248      3.865881 0.02 
1 1 1 5   20 7  o 74.77509 1.980730  782.5796       41.34380 43.66317      -6.9   0.000000       0.000000 782.5796       41.34380 ?        ?        74.77509 1.980730 ?              ?        0.12 
1 1 1 5   20 8  o 105.5790 3.175381  1563.679       93.56000 57.53855      94.6   1563.679       93.56000 0.000000       0.000000 105.5790 3.175381 ?        ?        ?              ?        0.22 
1 1 1 5   20 9  o 107.2604 1.553941  1608.488       46.56770 16.58604      134.5  1600.375       64.06339 1617.578       67.80949 106.9497 2.143975 107.5137 2.257437 -0.5640945     3.113302 0.06 
1 1 1 5   20 10 o 154.9882 2.241291  3361.810       97.05275 52.48898      79.0   3356.359       116.0742 3374.475       176.9305 154.8011 2.683803 154.8969 4.091946 -0.9570313E-01 4.893548 0.26 
1 1 1 5   20 11 f 82.70428 1.458953  956.3147       33.71165 83.50730      12.3   972.9209       45.69587 936.4832       49.93686 83.39106 1.961312 81.77039 2.187785 1.620667       2.938222 0.23 
1 1 1 5   20 12 o 119.9099 1.881752  2011.655       63.04174 96.85744      -119.1 2035.666       77.61539 1965.102       108.0714 120.5775 2.303938 118.2871 3.273261 2.290413       4.002795 0.36 
1 1 1 5   20 13 o 90.18118 1.674179  1137.629       42.18214 33.90641      -179.1 1178.428       51.95832 1058.749       72.24551 91.75515 2.026814 86.82047 2.982795 4.934677       3.606250 0.10 
1 1 1 5   20 14 o 55.60537 1.928787  433.3166       29.91946 48.32185      4.7    468.6453       49.82528 413.3936       37.41644 57.68845 3.102780 54.25347 2.474967 3.434982       3.968968 0.09 
1 1 1 5   20 15 o 88.20554 2.336690  1091.319       57.53408 66.97010      -89.2  0.000000       0.000000 1091.319       57.53408 ?        ?        88.20554 2.336690 ?              ?        0.20 
1 1 1 5   20 16 o 118.6608 1.712546  1971.296       56.77542 76.85738      115.5  1994.416       77.27939 1944.183       83.68815 119.2453 2.319593 117.6856 2.545245 1.559616       3.443659 0.31 
1 1 1 5   20 17 o 33.85056 1.703406  160.9177       16.05820 32.11850      2.2    186.6089       19.37991 104.6387       28.68352 36.43596 1.910428 26.90037 3.932685 9.535591       4.372156 0.04 
1 1 1 5   20 18 o 45.92416 1.760816  296.1861       22.55074 45.76279      -84.9  295.7332       24.37852 298.8712       59.35867 45.86813 1.906484 45.39532 4.750431 0.4728127      5.118718 0.10 
1 1 1 5   20 19 o 47.44417 1.730667  316.3104       22.90229 17.31196      107.6  387.4822       32.37291 244.9993       32.40456 52.42318 2.215275 41.53564 2.808900 10.88754       3.577340 0.04 
1 1 1 5   20 20 o 21.96536 2.013996  68.47272       12.22227 29.15519      -140.1 71.33650       14.40506 61.11230       23.09387 22.36398 2.340046 20.22731 4.223036 2.136665       4.828027 0.03 
1 1 1 5   20 21 o 18.72683 2.288364  50.30920       11.72449 12.00733      -106.7 47.84145       13.67358 57.16181       22.78557 18.14067 2.786853 19.45066 4.306680 -1.309988      5.129721 0.01 
1 1 1 5   20 22 o 31.30890 1.732260  138.6028       15.09369 26.53733      83.0   149.4747       18.44774 116.5864       26.25205 32.44191 2.045705 28.21362 3.398759 4.228292       3.966922 0.05 
1 1 1 5   20 23 o 29.75069 1.910555  125.9107       15.79668 17.35229      89.0   128.9322       18.65350 118.2499       29.70221 30.00670 2.241195 28.05243 3.894630 1.954266       4.493451 0.03 
1 1 1 5   20 24 o 38.55194 1.732358  210.9750       18.61161 5.353190      49.7   210.5208       22.42986 211.9789       33.34776 38.36781 2.100431 37.94654 3.174520 0.4212685      3.806493 0.01 
1 1 1 5   20 25 o 14.32980 3.848336  32.22620       15.73144 6.504236      25.0   30.24996       17.45946 40.75343       36.26730 13.87315 4.169096 16.10514 6.008425 -2.231990      7.313175 0.01 
1 1 1 5   20 26 o 24.61885 2.297061  88.35780       15.61743 17.42743      -49.2  88.63010       24.25375 88.16492       20.41241 23.86547 3.761896 24.19663 3.089859 -0.3311634     4.868171 0.03 
1 1 1 5   20 27 o 9.562153 3.776956  9.970202       14.90686 6.849728      -91.0  9.170476       20.77715 10.81856       21.39960 10.41758 4.330074 10.72343 4.419914 -0.3058538     6.187502 0.00 
1 1 1 5   20 28 o 13.12690 4.790151  27.44268       22.83359 5.235882      -154.4 0.000000       0.000000 27.44268       22.83359 ?        ?        13.12690 4.790151 ?              ?        0.00 
1 1 1 5   21 0  o 40.48482 1.541886  229.4590       17.40848 93.07745      -23.2  331.5274       33.14708 190.5833       20.45685 48.61042 2.448532 36.86035 1.993830 11.75007       3.157636 0.15 
1 1 1 5   21 1  o 115.5285 1.577011  1865.892       50.90199 117.1354      -163.1 2060.588       110.3795 1813.303       57.36599 121.2135 3.262283 113.8757 1.803070 7.337776       3.727406 0.48 
1 1 1 5   21 2  o 143.1835 2.043173  2867.629       81.73518 46.19552      -29.6  2845.483       144.0375 2878.147       99.26515 142.3887 3.623616 143.4027 2.477585 -1.013962      4.389649 0.26 
1 1 1 5   21 3  o 69.91982 1.319201  683.3116       25.77045 39.10165      71.3   684.2527       54.17315 683.0364       29.29776 69.84726 2.781591 69.90014 1.500187 -0.5287933E-01 3.160350 0.11 
1 1 1 5   21 4  o 82.59496 1.246902  953.4690       28.77376 50.01517      -156.3 980.6510       48.44425 938.6527       35.76614 83.72696 2.070933 81.93896 1.562323 1.788002       2.594151 0.16 
1 1 1 5   21 5  o 36.87008 1.199213  190.1930       12.33682 27.46962      -123.8 173.6756       22.32358 197.4556       14.80260 35.15548 2.285177 37.55726 1.413216 -2.401783      2.686859 0.04 
1 1 1 5   21 6  o 152.0732 1.676092  3233.732       71.21336 36.62187      -147.7 3051.582       107.9411 3374.120       94.76273 147.6262 2.617053 155.2871 2.184195 -7.660904      3.408764 0.22 
1 1 1 5   21 7  o 74.27035 1.190296  770.9579       24.69911 73.09771      61.9   733.0687       38.76900 796.8419       32.04370 72.36783 1.919163 75.49487 1.519198 -3.127037      2.447682 0.20 
1 1 1 5   21 8  o 99.00500 1.710493  1370.787       47.31397 88.90321      147.5  0.000000       0.000000 1370.787       47.31397 ?        ?        99.00500 1.710493 ?              ?        0.30 
1 1 1 5   21 9  o 57.85401 1.563044  468.3647       25.24164 85.95530      -69.6  396.4579       36.32140 535.5316       35.10386 53.15363 2.452397 61.83183 2.034810 -8.678207      3.186645 0.17 
1 1 1 5   21 10 o 122.2485 1.929074  2090.999       65.88754 18.67382      -150.5 2226.734       112.3557 2019.856       81.34187 125.9408 3.195720 120.0960 2.424234 5.844803       4.011177 0.08 
1 1 1 5   21 11 o 61.44361 2.210386  529.2689       37.88327 33.00331      -42.6  0.000000       0.000000 529.2689       37.88327 ?        ?        61.44361 2.210386 ?              ?        0.07 
1 1 1 5   21 12 o 127.7950 1.740615  2285.014       62.14806 23.52333      170.5  2254.119       84.25886 2321.875       92.03651 126.8423 2.377610 128.7047 2.559498 -1.862465      3.493431 0.10 
1 1 1 5   21 13 o 79.15277 1.489629  876.3185       32.94238 18.53753      -35.7  878.7828       43.13242 872.8687       51.03294 79.22842 1.948552 78.89234 2.317801 0.3360748      3.028045 0.05 
1 1 1 5   21 14 o 85.51711 1.656805  1023.459       39.58541 23.85467      -100.5 1070.947       48.82136 932.3253       67.63343 87.44273 1.998367 81.40377 2.978784 6.038956       3.587008 0.08 
1 1 1 5   21 15 o 59.31836 1.918095  493.4653       31.74672 79.36623      155.6  502.0654       51.32160 488.1349       40.40469 59.64952 3.090050 58.92264 2.459772 0.7268753      3.949543 0.17 
1 1 1 5   21 16 o 52.92137 1.523550  392.4531       22.50331 24.33461      -59.1  404.8315       28.09979 370.3189       37.57538 53.70778 1.875522 51.24677 2.633205 2.461014       3.232855 0.05 
1 1 1 5   21 17 o 54.13165 1.698983  411.2306       25.66333 18.67652      -115.8 420.9135       28.05116 361.5100       63.56470 54.74476 1.836592 50.01334 4.600545 4.731422       4.953593 0.05 
1 1 1 5   21 18 o 18.24767 2.292086  47.61214       11.42838 30.23355      48.8   49.22234       12.90283 41.75002       24.61919 18.50647 2.564275 16.79995 4.926509 1.706524       5.553917 0.03 
1 1 1 5   21 19 o 19.17111 2.124516  52.39546       11.18859 31.42893      -86.7  53.21858       12.98302 50.01981       22.05643 19.25609 2.470031 18.24465 4.382145 1.011448       5.030333 0.03 
1 1 1 5   21 20 o 33.00541 2.871643  156.2067       26.21717 23.87729      151.6  0.000000       0.000000 156.2067       26.21717 ?        ?        33.00541 2.871643 ?              ?        0.04 
1 1 1 5   21 21 o 28.18643 1.788791  112.4794       14.01406 19.44521      6.8    132.4678       17.04487 70.77701       24.61984 30.54718 2.008295 21.61607 4.228119 8.931116       4.680837 0.03 
1 1 1 5   21 22 o 15.19329 2.631173  33.97134       10.76460 40.67415      107.2  33.51240       12.44206 35.33745       21.46631 14.96698 3.078239 15.17256 4.636176 -0.2055779     5.565041 0.04 
1 1 1 5   21 23 o 20.24159 2.142597  59.05507       11.93329 9.741474      -22.8  65.88844       14.45715 44.44529       21.13913 21.28738 2.477015 16.78293 4.440236 4.504444       5.084418 0.01 
1 1 1 5   21 24 o 27.16538 2.721323  108.3193       20.37632 9.423788      -118.2 108.3193       20.37632 0.000000       0.000000 27.16538 2.721323 ?        ?        ?              ?        0.02 
1 1 1 5   21 25 o 9.723723 3.607541  12.12910       13.03954 2.847484      -97.7  11.79252       16.81639 12.63662       20.64977 10.25773 4.023786 10.96787 4.407711 -0.7101383     5.968146 0.00 
1 1 1 5   21 26 o 44.75546 1.983437  288.8855       24.73975 5.592374      -50.2  334.9649       35.26974 244.2532       34.71151 47.61083 2.662065 40.23344 3.112166 7.377392       4.095383 0.02 
1 1 1 5   21 27 o 30.05624 3.472732  140.5172       28.62624 27.66455      159.5  0.000000       0.000000 140.5172       28.62624 ?        ?        30.05624 3.472732 ?              ?        0.06 
1 1 1 5   21 28 o 34.62190 3.243180  184.7845       31.00615 24.54218      16.9   0.000000       0.000000 184.7845       31.00615 ?        ?        34.62190 3.243180 ?              ?        0.06 
1 1 1 5   22 0  o 35.32655 1.364556  174.7098       13.44269 39.86365      154.0  159.8245       28.05198 179.1470       15.31577 33.63634 3.017009 35.76290 1.536419 -2.126553      3.385695 0.06 
1 1 1 5   22 1  o 62.43394 1.290944  544.8548       22.51847 8.267378      -80.5  625.2423       48.69749 522.9905       25.39687 66.76884 2.615549 61.16251 1.486223 5.606331       3.008315 0.02 
1 1 1 5   22 2  o 22.06424 1.562985  68.40790       9.572703 72.64177      -8.7   121.7256       23.87317 58.19268       10.44957 29.32616 2.953898 20.31258 1.861984 9.013577       3.491776 0.07 
1 1 1 5   22 3  o 208.0386 2.715262  6062.233       157.8216 16.86185      41.3   6063.361       276.7863 6061.690       192.1114 207.4776 4.774880 207.8947 3.307494 -0.4170227     5.808528 0.15 
1 1 1 5   22 4  o 82.85905 1.571467  959.9780       36.37945 37.27713      -156.0 0.000000       0.000000 959.9780       36.37945 ?        ?        82.85905 1.571467 ?              ?        0.12 
1 1 1 5   22 5  o 150.6768 1.676990  3174.974       70.59724 52.78754      -39.4  3158.813       112.8596 3185.362       90.48624 150.1660 2.690022 150.8714 2.146668 -0.7053070     3.441570 0.30 
1 1 1 5   22 6  o 62.08209 1.174113  538.7048       20.36512 60.99790      132.3  563.3572       34.83359 525.9026       25.10207 63.42497 1.968126 61.33064 1.464945 2.094326       2.453484 0.14 
1 1 1 5   22 7  o 22.26705 2.777851  70.55282       16.90672 32.86883      -17.2  71.32162       18.48207 66.61103       41.84940 22.35034 3.038355 21.52900 6.451159 0.8213367      7.130852 0.03 
1 1 1 5   22 8  o 89.96875 1.287587  1131.566       32.36525 29.79354      -64.5  951.5217       46.87958 1295.539       44.73824 82.45645 2.034924 96.24343 1.663784 -13.78698      2.628515 0.10 
1 1 1 5   22 9  o 48.41874 1.754964  328.3983       23.70138 75.02654      -79.5  356.5447       41.22897 314.5052       28.96617 50.33329 2.944675 47.34465 2.195805 2.988644       3.673237 0.13 
1 1 1 5   22 10 o 122.4953 3.176834  2108.331       108.6320 31.69591      -2.4   2108.331       108.6320 0.000000       0.000000 122.4953 3.176834 ?        ?        ?              ?        0.14 
1 1 1 5   22 11 o 131.6736 2.088633  2428.012       76.83722 14.56966      -28.2  2339.407       127.6275 2478.385       96.23133 128.9019 3.547212 132.9442 2.590814 -4.042374      4.392611 0.07 
1 1 1 5   22 12 f 104.9895 1.589534  1542.208       46.62584 65.05119      137.9  1587.809       64.02942 1490.729       68.03005 106.4621 2.152652 103.1266 2.361127 3.335480       3.195126 0.25 
1 1 1 5   22 13 o 107.3795 1.624265  1613.749       48.72917 56.72303      11.9   1633.942       66.01446 1589.573       72.23132 107.9670 2.188452 106.4493 2.428689 1.517731       3.269228 0.24 
1 1 1 5   22 14 f 48.08422 1.522347  323.9358       20.42582 44.61004      -161.9 331.6741       25.16941 309.0086       34.95739 48.62142 1.856235 46.81593 2.683850 1.805492       3.263228 0.09 
1 1 1 5   22 15 o 29.38132 1.845951  121.4903       15.07655 29.55306      -98.7  118.3368       16.74423 134.9981       34.65418 28.96641 2.082903 30.54734 4.169110 -1.580931      4.660468 0.04 
1 1 1 5   22 16 o 41.37410 1.800349  240.5974       20.76133 51.98475      33.0   241.5347       22.10053 233.5588       60.56200 41.43837 1.914097 39.73587 5.611134 1.702499       5.928625 0.11 
1 1 1 5   22 17 o 39.99324 2.129771  225.6841       23.71163 41.68251      -103.4 260.2948       38.83321 205.1088       29.94128 42.67960 3.281841 37.97047 2.843009 4.709129       4.342025 0.09 
1 1 1 5   22 18 o 34.98981 1.603199  172.2264       15.63091 11.53998      42.3   177.6215       18.97904 160.8509       27.55860 35.48142 1.921703 33.52463 2.973065 1.956791       3.540064 0.02 
1 1 1 5   22 19 o 55.72062 1.942420  438.0941       30.19294 10.34356      99.7   541.0237       52.73099 387.8882       36.82758 61.47751 3.079812 52.24308 2.530622 9.234428       3.986137 0.03 
1 1 1 5   22 20 o 29.22612 1.735371  120.8057       14.10636 34.20267      99.2   124.0856       16.89975 113.2700       25.61565 29.54833 2.059989 27.82921 3.362630 1.719128       3.943455 0.06 
1 1 1 5   22 21 o 37.52460 1.754699  199.4066       18.34532 14.15313      91.1   210.0692       24.54966 185.9227       27.60703 38.33190 2.302935 35.86599 2.776638 2.465912       3.607385 0.04 
1 1 1 5   22 22 o 17.18385 2.423089  43.11822       11.31069 21.58705      -48.4  40.44064       13.00853 51.41426       22.89778 16.47197 2.934245 18.01417 4.549232 -1.542204      5.413438 0.03 
1 1 1 5   22 23 o 8.440881 3.269906  7.413460       10.99466 5.861125      43.2   12.48861       11.56894 -39.93225      35.33537 9.646449 3.423491 9.523794 4.573411 0.1226549      5.712826 0.00 
1 1 1 5   22 24 o 13.00650 3.391201  26.36847       12.44806 9.869266      -121.5 17.04807       16.66578 38.12991       18.72142 11.14110 4.088065 15.35018 4.230056 -4.209080      5.882657 0.01 
1 1 1 5   22 25 o 19.85845 2.522260  58.55293       13.67886 6.820049      -15.9  89.39400       20.32911 33.03710       18.49093 24.28627 3.064101 14.20476 4.295275 10.08151       5.276182 0.01 
1 1 1 5   22 26 o 30.48195 3.320596  143.2481       27.82272 22.34864      -145.4 0.000000       0.000000 143.2481       27.82272 ?        ?        30.48195 3.320596 ?              ?        0.05 
1 1 1 5   22 27 o 23.26421 4.058369  88.76379       25.41971 11.57820      46.5   0.000000       0.000000 88.76379       25.41971 ?        ?        23.26421 4.058369 ?              ?        0.02 
1 1 1 5   23 0  o 59.81064 1.489961  500.1902       24.89798 20.50357      -111.4 0.000000       0.000000 500.1902       24.89798 ?        ?        59.81064 1.489961 ?              ?        0.05 
1 1 1 5   23 1  o 88.24484 1.413996  1088.726       34.86168 28.81700      86.2   1235.207       75.48911 1049.017       39.30385 93.82787 2.883084 86.60921 1.624277 7.218658       3.309146 0.11 
1 1 1 5   23 2  o 31.11067 1.422665  135.6034       12.33308 55.46934      159.4  176.3817       27.89985 125.6998       13.74939 35.36026 2.848146 29.93463 1.650375 5.425632       3.291758 0.07 
1 1 1 5   23 3  o 129.4626 1.695133  2344.224       61.31388 45.52816      -21.5  2497.914       130.0050 2300.260       69.53278 133.3304 3.492966 128.2185 1.941012 5.111862       3.996040 0.23 
1 1 1 5   23 4  o 51.19455 1.305177  366.6333       18.65304 65.46052      103.1  363.2288       39.99915 367.5795       21.08623 50.82549 2.827965 51.25081 1.474141 -0.4253273     3.189119 0.13 
1 1 1 5   23 5  o 45.23664 1.298446  286.3174       16.39364 20.82851      -99.5  312.7568       29.93100 274.9868       19.59403 47.20708 2.276066 44.31426 1.585147 2.892822       2.773656 0.04 
1 1 1 5   23 6  o 14.76713 4.269779  31.36767       18.60949 21.08613      148.0  27.66730       21.02317 44.76384       40.00054 14.23617 4.620930 18.53941 6.380450 -4.303237      7.878016 0.01 
1 1 1 5   23 7  o 101.0594 1.358485  1428.003       38.35679 11.61180      -17.3  1571.983       66.18791 1355.200       47.06571 105.9494 2.235988 98.42323 1.711576 7.526154       2.815871 0.05 
1 1 1 5   23 8  o 50.04566 1.477622  350.5816       20.63787 33.41017      16.8   0.000000       0.000000 350.5816       20.63787 ?        ?        50.04566 1.477622 ?              ?        0.07 
1 1 1 5   23 9  o 163.1128 1.997950  3725.189       91.05074 24.61529      -85.3  3552.079       177.3213 3787.174       106.1071 158.6843 4.002791 164.4011 2.310090 -5.716766      4.621564 0.15 
1 1 1 5   23 10 o 91.36156 1.815624  1168.413       46.34472 84.04372      123.6  1193.002       79.82571 1155.911       56.92002 92.08521 3.107167 90.82262 2.243160 1.262589       3.832264 0.28 
1 1 1 5   23 11 o 71.39843 1.308349  712.9506       26.09894 34.77515      -124.5 758.4318       39.62725 678.1091       34.68374 73.56562 1.929671 69.57460 1.785762 3.991020       2.629178 0.10 
1 1 1 5   23 12 o 35.06533 1.383591  172.2886       13.52829 52.45691      52.0   163.9495       23.66769 176.3353       16.48712 34.08468 2.502790 35.45118 1.669263 -1.366505      3.008388 0.08 
1 1 1 5   23 13 f 11.44017 3.201913  18.97298       10.63588 34.15676      -158.8 13.31876       11.73392 45.01294       25.18125 10.12424 3.456614 17.51406 4.935637 -7.389813      6.025670 0.02 
1 1 1 5   23 14 o 42.47349 1.542223  253.0115       18.27066 28.81805      58.8   264.1443       22.22758 229.8204       32.08115 43.36343 1.838843 40.27580 2.869786 3.087627       3.408374 0.06 
1 1 1 5   23 15 o 28.20813 1.927314  112.2460       15.09804 40.71302      3.2    111.7441       15.77562 117.7151       52.07535 28.13114 2.020650 27.63035 6.794074 0.5007915      7.088192 0.06 
1 1 1 5   23 16 o 18.10823 2.329333  46.96431       11.51205 37.04309      170.0  49.45622       12.95129 37.58459       25.12709 18.54269 2.568856 16.07633 5.033758 2.466360       5.651348 0.04 
1 1 1 5   23 17 o 40.03439 1.607808  225.4126       17.94708 12.94995      47.2   234.6862       20.94095 199.7567       34.83098 40.80861 1.841425 37.24723 3.383937 3.561375       3.852516 0.03 
1 1 1 5   23 18 o 22.09901 3.054399  70.98560       18.35490 10.34071      -83.1  77.93568       27.80400 65.61716       24.43635 22.70190 4.542344 20.85291 4.335846 1.848988       6.279526 0.01 
1 1 1 5   23 19 o 43.11432 1.497881  261.7540       18.01563 28.86723      107.9  255.2535       22.07360 274.7231       31.17848 42.48212 1.864296 43.84201 2.556477 -1.359898      3.164044 0.08 
1 1 1 5   23 20 o 9.679741 3.116610  13.32424       9.575224 5.465175      59.8   11.70418       10.75465 19.51900       21.03013 9.430571 3.304793 12.38767 4.584094 -2.957099      5.651156 0.00 
1 1 1 5   23 21 o 15.28325 2.639674  34.55357       10.86397 24.82785      -80.8  29.09229       12.37993 52.84618       22.65732 13.83251 3.257531 18.28023 4.473328 -4.447728      5.533731 0.03 
1 1 1 5   23 22 o 29.04455 1.978260  120.9114       15.95728 14.84919      -21.1  134.7197       17.32769 43.82808       40.94019 30.64263 2.035507 16.73491 6.353236 13.90773       6.671349 0.03 
1 1 1 5   23 23 o 10.09747 3.309538  15.00440       10.77081 7.495854      157.2  19.70831       13.25807 5.873770       18.47146 11.39618 3.667135 9.687696 4.058872 1.708488       5.470130 0.01 
1 1 1 5   23 24 o 17.72502 2.601128  46.97287       12.49825 16.32900      104.0  52.84195       17.10840 40.25603       18.30233 18.39462 3.455808 15.69297 4.121993 2.701649       5.378981 0.02 
1 1 1 5   23 25 o 34.67091 3.119189  183.2949       29.89200 13.77667      -33.5  0.000000       0.000000 183.2949       29.89200 ?        ?        34.67091 3.119189 ?              ?        0.04 
1 1 1 5   23 26 o 8.716928 3.969275  -5.941139      21.26120 9.149607      -179.4 0.000000       0.000000 -5.941139      21.26120 ?        ?        8.716928 3.969275 ?              ?        0.01 
1 1 1 5   24 0  o 35.44378 1.379061  175.9212       13.63028 19.99179      -150.4 201.8574       28.87784 168.4869       15.46084 37.84460 2.749940 34.67060 1.600421 3.174007       3.181747 0.03 
1 1 1 5   24 1  o 32.58280 1.459512  148.7575       13.25266 17.43177      -86.1  139.9252       28.39151 151.2180       14.98539 31.39725 3.285147 32.83886 1.638488 -1.441610      3.671081 0.02 
1 1 1 5   24 2  o 87.35157 1.635965  1067.332       39.92598 14.20460      -40.6  0.000000       0.000000 1067.332       39.92598 ?        ?        87.35157 1.635965 ?              ?        0.05 
1 1 1 5   24 3  o 46.37506 1.331808  300.9513       17.23800 22.19547      15.6   289.5135       36.58548 304.2150       19.54329 45.33612 2.903640 46.61519 1.502544 -1.279072      3.269367 0.04 
1 1 1 5   24 4  o 23.88514 3.388126  81.73877       21.97615 15.21156      61.3   74.84193       26.11682 98.46516       40.67206 22.67657 4.279072 25.83210 5.780090 -3.155531      7.191655 0.02 
1 1 1 5   24 5  o 46.31633 1.337695  300.2145       17.29207 16.17850      89.9   288.9406       38.67513 303.0313       19.33201 45.26036 3.076752 46.52332 1.489208 -1.262955      3.418208 0.03 
1 1 1 5   24 6  o 85.97212 1.561620  1033.949       37.50973 11.08166      -53.0  1129.790       73.95844 1000.760       43.52264 89.65979 2.956470 84.55804 1.842254 5.101753       3.483477 0.04 
1 1 1 5   24 7  o 136.7074 1.760840  2615.671       67.25475 31.22798      -117.1 2708.182       101.9484 2544.389       89.48994 138.9440 2.626212 134.7275 2.377426 4.216476       3.542477 0.17 
1 1 1 5   24 8  o 129.0453 1.970966  2332.185       71.06116 22.95294      12.2   0.000000       0.000000 2332.185       71.06116 ?        ?        129.0453 1.970966 ?              ?        0.12 
1 1 1 5   24 9  o 67.05060 1.259906  628.7259       23.60216 43.42397      158.3  621.6808       39.65455 632.5908       29.37120 66.57192 2.134779 67.23651 1.563528 -0.6645889     2.646111 0.12 
1 1 1 5   24 10 o 82.02226 1.780663  942.1288       40.80604 25.01043      174.8  979.1135       70.55513 923.5396       50.02065 83.36849 3.034176 81.12579 2.208940 2.242706       3.753084 0.09 
1 1 1 5   24 11 o 49.26587 1.259013  339.7492       17.31534 51.67519      -49.6  326.8945       27.94308 347.7620       22.06151 48.23869 2.078203 49.81418 1.587180 -1.575493      2.614970 0.11 
1 1 1 5   24 12 o 51.63385 1.239871  373.0249       17.88635 54.70121      33.2   414.4009       28.71046 346.7801       22.86586 54.33222 1.894248 49.72710 1.648102 4.605122       2.510859 0.13 
1 1 1 5   24 13 f 35.65580 1.383437  178.2893       13.75548 43.49634      -139.7 136.8696       23.45018 200.0171       16.98440 31.04060 2.731834 37.74379 1.614351 -6.703194      3.173176 0.08 
1 1 1 5   24 14 o 28.50517 1.783279  114.4998       14.13099 16.46830      157.8  106.5802       16.34832 137.8997       28.10140 27.44243 2.149396 30.99677 3.295342 -3.554338      3.934359 0.03 
1 1 1 5   24 15 o 63.60743 1.469631  567.4116       26.11722 5.222175      -131.2 617.0889       34.07378 496.6570       40.66479 66.23420 1.843103 59.25141 2.461820 6.982792       3.075319 0.02 
1 1 1 5   24 16 o 35.88358 1.601655  181.2123       16.01695 11.21305      -112.1 199.2168       19.33928 141.8906       28.58022 37.58273 1.847456 31.34389 3.313751 6.238838       3.793948 0.03 
1 1 1 5   24 17 o 15.57235 3.959359  36.54942       17.26181 29.92536      110.1  4.216662       24.66821 67.57240       24.16340 11.08465 4.670157 21.17885 4.231741 -10.09420      6.302222 0.03 
1 1 1 5   24 18 o 22.30049 1.995326  70.88675       12.30072 27.40054      -92.6  68.55181       13.59023 81.46866       28.93152 21.86616 2.256950 23.02073 4.658347 -1.154573      5.176294 0.04 
1 1 1 5   24 19 o 22.84319 1.899926  74.41267       12.01596 31.53049      54.3   72.95670       13.95405 78.58929       23.63393 22.52595 2.247159 22.80717 3.845609 -0.2812271     4.454035 0.06 
1 1 1 5   24 20 o 11.37897 4.043823  17.72154       16.14622 19.73488      -100.7 26.06768       23.84734 10.65702       21.94010 13.56520 4.903233 11.11084 4.515154 2.454362       6.665456 0.02 
1 1 1 5   24 21 o 33.56675 1.874724  160.9883       17.51171 8.360724      -22.5  183.7913       19.20024 48.18224       42.70488 35.85092 1.923929 17.23655 6.501121 18.61437       6.779829 0.02 
1 1 1 5   24 22 o 31.98043 1.651485  145.8732       14.70605 8.586769      17.1   157.8171       18.72198 126.6316       23.76291 33.09373 2.034698 29.13352 2.960486 3.960217       3.592280 0.02 
1 1 1 5   24 23 f 9.034407 3.229831  11.12823       10.31510 3.003306      -159.7 -9.000510      13.14336 43.40901       16.64448 6.539975 3.029741 16.49347 3.702953 -9.953501      4.784473 0.00 
1 1 1 5   24 24 o 19.62595 4.262262  64.18569       22.70053 10.91263      99.0   0.000000       0.000000 64.18569       22.70053 ?        ?        19.62595 4.262262 ?              ?        0.02 
1 1 1 5   24 25 o 26.24429 3.652103  110.0381       26.05416 20.55085      -100.0 0.000000       0.000000 110.0381       26.05416 ?        ?        26.24429 3.652103 ?              ?        0.04 
1 1 1 5   24 26 o 33.08044 3.210979  170.4616       29.30411 14.09811      111.0  0.000000       0.000000 170.4616       29.30411 ?        ?        33.08044 3.210979 ?              ?        0.04 
1 1 1 5   25 0  o 31.25946 1.507805  137.0037       13.12970 23.66403      158.2  121.8401       26.04087 142.1725       15.20363 29.26695 3.238826 31.82824 1.716062 -2.561287      3.665359 0.03 
1 1 1 5   25 1  o 104.8457 1.527449  1537.749       44.74330 32.81469      3.4    1741.283       96.37628 1481.828       50.51739 111.2849 3.102753 102.8985 1.757199 8.386368       3.565786 0.16 
1 1 1 5   25 2  o 65.27110 1.346258  595.7969       24.55049 6.750723      23.2   691.8915       52.31892 568.6628       27.80139 70.17497 2.673380 63.75547 1.560767 6.419502       3.095635 0.02 
1 1 1 5   25 3  o 20.37053 6.624321  57.88361       43.19278 43.02324      -88.1  0.000000       0.000000 57.88361       43.19278 ?        ?        20.37053 6.624321 ?              ?        0.04 
1 1 1 5   25 4  o 24.43021 1.662833  83.90833       11.28211 31.24180      32.3   114.5450       27.93782 77.93864       12.33241 28.29206 3.617027 23.51761 1.892888 4.774452       4.082390 0.03 
1 1 1 5   25 5  o 60.59760 1.344628  513.5985       22.76505 37.84859      158.8  553.6278       49.12635 502.6521       25.68982 62.72366 2.810456 59.91761 1.535868 2.806046       3.202741 0.10 
1 1 1 5   25 6  o 48.70400 1.348715  332.0459       18.33484 30.63344      137.4  396.6488       41.96687 316.8062       20.38302 53.06048 2.841261 47.55766 1.536057 5.502823       3.229897 0.07 
1 1 1 5   25 7  o 37.86352 1.383123  200.8226       14.60704 43.84671      -88.7  194.0276       34.65979 202.2901       16.10734 36.96001 3.394346 37.99100 1.520585 -1.030987      3.719377 0.07 
1 1 1 5   25 8  o 42.40294 1.364103  251.8118       16.13943 21.19636      63.7   252.0875       30.75665 251.7070       18.95949 42.28308 2.616339 42.37351 1.604378 -0.9042740E-01 3.069081 0.04 
1 1 1 5   25 9  o 68.11257 1.299559  649.0720       24.73056 26.75209      95.5   674.9263       44.23749 637.3186       29.82676 69.30875 2.287637 67.46844 1.582321 1.840317       2.781550 0.09 
1 1 1 5   25 10 o 102.8243 1.564047  1480.664       44.93206 31.33084      52.9   1533.887       93.04462 1464.477       51.31159 104.1955 3.199974 102.2200 1.796672 1.975510       3.669859 0.16 
1 1 1 5   25 11 o 25.23877 2.328465  90.30918       16.23408 25.28667      -109.5 115.8610       22.87602 64.38573       23.04180 28.51045 2.912758 20.91729 4.089375 7.593163       5.020672 0.03 
1 1 1 5   25 12 o 54.84606 1.863507  422.7961       28.51386 11.30784      -12.0  426.3969       31.42308 406.0065       67.85296 55.04482 2.046815 52.91430 4.636509 2.130520       5.068202 0.04 
1 1 1 5   25 13 f 33.41913 1.322188  156.7254       12.32087 14.03522      167.9  172.9475       20.54294 147.6118       15.39764 34.99050 2.111187 32.38150 1.707988 2.609001       2.715572 0.03 
1 1 1 5   25 14 o 38.34050 1.277402  206.2434       13.66436 30.63379      -105.4 192.2509       21.49661 215.7304       17.70050 36.87891 2.094937 39.16226 1.621239 -2.283356      2.648996 0.08 
1 1 1 5   25 15 o 18.53411 1.491251  48.54096       7.656930 6.639950      -112.0 86.73949       15.85983 36.93153       8.743407 24.65811 2.329742 16.06688 1.990296 8.591223       3.064144 0.01 
1 1 1 5   25 16 o 23.83118 1.950609  80.68241       12.87399 20.68317      56.7   85.31277       14.75875 65.94701       26.32834 24.45976 2.182570 20.74907 4.656318 3.710690       5.142461 0.03 
1 1 1 5   25 17 o 16.73337 2.270780  40.47918       10.34251 12.23623      19.3   38.89917       11.46055 47.41246       24.00733 16.31383 2.601754 17.46195 4.781484 -1.148123      5.443502 0.02 
1 1 1 5   25 18 o 30.20844 1.669570  129.3241       14.03626 16.88001      -103.0 135.7548       16.61617 113.3030       26.22694 30.87782 1.935817 27.61548 3.476100 3.262337       3.978776 0.04 
1 1 1 5   25 19 o 11.59316 2.777158  20.24304       8.876934 9.011090      -73.2  19.21378       9.724485 25.38752       21.74071 11.27429 3.024754 13.25253 4.694087 -1.978247      5.584227 0.01 
1 1 1 5   25 20 o 11.40730 3.070785  19.84038       10.00212 14.75504      45.5   18.12175       11.04280 27.69094       23.60147 10.95737 3.320612 13.63500 4.884269 -2.677632      5.906145 0.01 
1 1 1 5   25 21 o 13.32533 2.886723  27.12763       10.43585 26.81387      169.6  28.53860       12.25215 23.39866       19.91814 13.54637 3.273941 12.52875 4.487101 1.017622       5.554527 0.03 
1 1 1 5   25 22 o 22.01250 3.132670  74.12966       18.72296 5.742803      83.1   0.000000       0.000000 74.12966       18.72296 ?        ?        22.01250 3.132670 ?              ?        0.01 
1 1 1 5   25 23 o 9.197453 3.761540  7.819928       15.34512 9.652179      -96.1  0.000000       0.000000 7.819928       15.34512 ?        ?        9.197453 3.761540 ?              ?        0.01 
1 1 1 5   25 24 o 9.225974 3.998075  3.471871       19.02111 5.960726      -109.3 0.000000       0.000000 3.471871       19.02111 ?        ?        9.225974 3.998075 ?              ?        0.00 
1 1 1 5   25 25 o 11.56409 4.396300  20.45310       19.62024 12.21205      -120.7 0.000000       0.000000 20.45310       19.62024 ?        ?        11.56409 4.396300 ?              ?        0.01 
1 1 1 5   26 0  o 52.21196 1.362420  381.6067       19.85731 44.50422      -62.1  484.3050       41.23731 350.6044       22.65716 58.68789 2.520838 50.02243 1.623325 8.665451       2.998300 0.11 
1 1 1 5   26 1  o 55.23805 2.165370  428.3976       33.35332 33.67188      157.0  465.9717       42.27845 366.4753       54.27488 57.54509 2.636669 50.79495 3.853181 6.750141       4.668942 0.09 
1 1 1 5   26 2  f 50.15747 1.382682  352.2174       19.35772 22.45839      135.6  395.6940       39.86316 338.8015       22.14389 53.00747 2.700582 49.17231 1.614029 3.835159       3.146146 0.05 
1 1 1 5   26 3  o 36.94179 1.450294  191.2427       14.93964 44.82497      -99.1  203.5762       32.15055 187.8462       16.87180 37.91730 3.060864 36.59428 1.654482 1.323013       3.479397 0.08 
1 1 1 5   26 4  o 21.01418 1.819799  62.30992       10.57911 21.58294      -84.9  117.5051       26.06092 51.42007       11.57578 28.69327 3.311552 19.02112 2.219915 9.672144       3.986778 0.02 
1 1 1 5   26 5  o 98.07016 1.732886  1346.933       47.48077 9.659089      168.7  0.000000       0.000000 1346.933       47.48077 ?        ?        98.07016 1.732886 ?              ?        0.05 
1 1 1 5   26 6  o 98.56245 1.522207  1359.914       41.91758 20.16098      32.7   1390.467       86.14713 1350.436       47.98063 99.28784 3.109350 98.18556 1.749071 1.102280       3.567535 0.10 
1 1 1 5   26 7  o 40.44523 1.373753  229.1978       15.50087 7.042625      -109.7 211.7879       36.64438 232.9919       17.10674 38.56824 3.436646 40.76698 1.504505 -2.198742      3.751543 0.02 
1 1 1 5   26 8  o 15.40797 2.022610  33.87448       8.496953 48.74739      59.8   39.72218       23.75999 33.01696       9.098659 16.49788 4.840285 15.17739 2.210609 1.320482       5.321198 0.04 
1 1 1 5   26 9  o 22.45358 1.721703  71.09772       10.71837 16.33016      -63.9  101.6353       27.72942 65.73370       11.62167 26.46785 3.863704 21.55466 1.950922 4.913195       4.328314 0.02 
1 1 1 5   26 10 o 48.81333 1.360864  333.9978       18.54129 29.26329      -145.6 379.2274       33.71197 314.3830       22.20060 51.84944 2.333153 47.31400 1.682116 4.535442       2.876303 0.09 
1 1 1 5   26 11 o 26.22514 3.058531  98.84551       21.98979 17.53218      166.0  96.12708       24.48691 110.1718       49.98254 25.74821 3.493964 26.59023 6.724706 -0.8420258     7.578222 0.03 
1 1 1 5   26 12 o 18.71419 1.670862  49.57335       8.644404 21.34674      -111.0 62.78228       20.97508 46.87080       9.487604 20.61671 3.780726 18.15720 1.898253 2.459507       4.230514 0.03 
1 1 1 5   26 13 o 38.27913 1.337451  205.7575       14.28180 12.37471      79.4   205.9125       24.46455 205.6774       17.59025 38.09974 2.309129 38.22001 1.651187 -0.1202660     2.838749 0.03 
1 1 1 5   26 14 o 23.39937 1.620809  77.36584       10.53064 8.210896      -70.2  65.50340       25.13568 79.89120       11.59751 20.76918 4.464625 23.75623 1.759833 -2.987051      4.798946 0.01 
1 1 1 5   26 15 o 16.83186 1.632041  40.26036       7.578720 11.45267      166.8  41.36346       14.83621 39.87089       8.815702 16.66558 3.303113 16.69416 1.925313 -0.2858353E-01 3.823269 0.01 
1 1 1 5   26 16 o 16.54933 1.596883  38.96427       7.291943 5.989151      -44.0  47.14110       14.41362 36.15160       8.453560 17.86097 2.994275 15.86335 1.948229 1.997620       3.572294 0.01 
1 1 1 5   26 17 o 19.56984 1.567568  54.41724       8.499244 9.702013      164.0  56.48952       15.84645 53.58036       10.07025 19.52478 3.000821 19.34489 1.887183 0.1798840      3.544910 0.02 
1 1 1 5   26 18 o 41.14738 1.534006  239.8047       17.60431 8.675899      -155.0 266.5546       21.78321 189.4386       29.89031 43.27173 1.805770 35.86066 3.011113 7.411064       3.511069 0.03 
1 1 1 5   26 19 o 37.92090 1.533223  204.1118       16.21058 16.98715      45.3   221.3715       20.56970 175.8228       26.33415 39.34080 1.876845 34.58661 2.747783 4.754189       3.327590 0.06 
1 1 1 5   26 20 o 33.53946 1.576621  160.3147       14.73251 4.899322      -18.9  169.0170       18.41034 144.8190       24.56678 34.27232 1.930486 31.18195 2.851429 3.090364       3.443461 0.02 
1 1 1 5   26 21 o 7.703048 3.550924  -9.474121      17.73062 9.749527      -168.3 0.000000       0.000000 -9.474121      17.73062 ?        ?        7.703048 3.550924 ?              ?        0.01 
1 1 1 5   26 22 o 15.48972 3.757227  39.27263       16.09137 14.93227      -115.9 0.000000       0.000000 39.27263       16.09137 ?        ?        15.48972 3.757227 ?              ?        0.02 
1 1 1 5   26 23 o 26.74734 3.234527  111.8523       23.68105 13.01674      51.2   0.000000       0.000000 111.8523       23.68105 ?        ?        26.74734 3.234527 ?              ?        0.03 
1 1 1 5   26 24 f 25.61643 3.393547  104.7481       23.69065 10.96325      -31.6  0.000000       0.000000 104.7481       23.69065 ?        ?        25.61643 3.393547 ?              ?        0.03 
1 1 1 5   27 0  o 23.08170 3.407026  76.78984       21.31153 13.58046      30.4   76.78984       21.31153 0.000000       0.000000 23.08170 3.407026 ?        ?        ?              ?        0.02 
1 1 1 5   27 1  o 54.43002 1.372824  414.8661       20.86015 15.76861      -43.1  482.5862       41.92735 392.5883       24.04776 58.53720 2.569889 52.92113 1.628365 5.616074       3.042351 0.05 
1 1 1 5   27 2  o 73.82336 1.391602  762.7579       28.70249 42.86538      115.6  796.7352       57.86657 751.6708       33.05536 75.19312 2.759153 73.26096 1.614948 1.932152       3.197027 0.18 
1 1 1 5   27 3  o 27.00712 1.670600  102.5650       12.54384 41.97270      -147.2 121.7065       27.77354 97.65988       14.05950 29.14046 3.480041 26.32177 1.925119 2.818691       3.977030 0.06 
1 1 1 5   27 4  o 55.66663 1.357727  433.7238       21.11632 16.89961      -73.6  512.3779       45.94904 412.6649       23.77571 60.26485 2.736124 54.25816 1.570053 6.006691       3.154591 0.05 
1 1 1 5   27 5  f 11.36708 2.775128  18.92837       8.735366 45.97647      28.4   29.29510       23.56032 17.27615       9.405747 14.66015 4.898234 10.89701 2.996477 3.763146       5.742088 0.03 
1 1 1 5   27 6  o 48.60978 1.526933  331.3535       20.71169 40.22403      29.3   0.000000       0.000000 331.3535       20.71169 ?        ?        48.60978 1.526933 ?              ?        0.11 
1 1 1 5   27 7  o 44.44926 1.539806  277.2235       19.09348 13.18437      89.9   0.000000       0.000000 277.2235       19.09348 ?        ?        44.44926 1.539806 ?              ?        0.03 
1 1 1 5   27 8  o 31.95643 1.444960  143.4064       12.86767 36.10068      -136.6 157.2654       30.04068 140.2922       14.24018 33.12328 3.289550 31.58565 1.619073 1.537634       3.666407 0.08 
1 1 1 5   27 9  o 22.51307 3.805275  74.44720       23.08282 28.09887      128.7  78.85234       25.93122 57.63535       50.65834 23.08102 4.174852 20.25958 7.166387 2.821445       8.293762 0.04 
1 1 1 5   27 10 o 55.98730 1.374433  439.5289       21.49927 36.72793      -26.4  501.6834       46.38999 422.5276       24.26212 59.40222 2.803094 54.83742 1.585247 4.564800       3.220302 0.15 
1 1 1 5   27 11 o 23.79049 2.662228  81.27029       17.39230 45.54798      144.1  82.72907       25.80176 80.05547       23.54562 23.60511 4.058581 23.31139 3.741755 0.2937260      5.520218 0.08 
1 1 1 5   27 12 f 22.15231 1.725892  69.47639       10.59754 18.63309      26.9   49.32806       24.42008 74.15131       11.76292 17.95853 4.782170 22.86647 1.857192 -4.907932      5.130137 0.03 
1 1 1 5   27 13 o 43.25843 1.435470  263.2635       17.32503 19.64640      -53.4  270.6073       35.25694 260.9258       19.89238 43.38382 2.925858 43.01511 1.658323 0.3687134      3.363136 0.07 
1 1 1 5   27 14 o 13.59588 2.072478  26.77100       7.623851 27.12862      -160.3 11.16383       17.69990 30.32613       8.447654 10.58965 4.135716 14.46922 2.155361 -3.879572      4.663661 0.03 
1 1 1 5   27 15 o 15.57586 1.866751  34.83747       7.961981 19.54610      68.8   31.70266       16.71661 35.75727       9.055037 14.37382 4.010967 15.72419 2.114719 -1.350373      4.534302 0.03 
1 1 1 5   27 16 o 17.21244 1.691796  42.34903       8.030803 8.320344      125.2  48.70071       15.49298 40.01540       9.390906 17.99718 3.198389 16.63391 2.065028 1.363270       3.807103 0.01 
1 1 1 5   27 17 o 22.00063 2.451733  70.70845       14.81443 11.65831      -24.5  64.68906       15.76205 116.3019       43.37981 20.90903 2.765937 25.83176 6.107491 -4.922728      6.704615 0.02 
1 1 1 5   27 18 o 29.09038 2.699157  124.7811       21.68737 2.878252      -19.1  124.7811       21.68737 0.000000       0.000000 29.09038 2.699157 ?        ?        ?              ?        0.01 
1 1 1 5   27 19 o 11.97450 1.976375  21.12473       6.381604 8.534922      -24.3  22.89005       12.10556 20.44534       7.509854 12.07404 3.428844 11.65248 2.387101 0.4215565      4.177944 0.01 
1 1 1 5   27 20 f 9.137264 2.527245  12.71911       6.668799 13.91685      -147.0 30.02080       23.41568 11.19187       6.956907 13.51911 4.862291 8.634992 2.639452 4.884117       5.532503 0.01 
1 1 1 5   27 21 o 8.174190 3.886112  -20.60588      24.18479 15.83984      14.5   0.000000       0.000000 -20.60588      24.18479 ?        ?        8.174190 3.886112 ?              ?        0.01 
1 1 1 5   27 23 o 13.62099 4.297814  32.67531       18.28270 7.186315      80.2   0.000000       0.000000 32.67531       18.28270 ?        ?        13.62099 4.297814 ?              ?        0.01 
1 1 1 5   28 0  o 23.60041 1.802936  78.57750       11.79806 26.30761      -139.3 130.5867       21.75252 56.90132       14.04304 30.33793 2.591112 19.93654 2.581725 10.40139       3.657754 0.04 
1 1 1 5   28 1  o 31.52228 1.563553  139.5863       13.72725 21.48552      116.4  153.2550       25.78542 134.1802       16.21619 32.83278 2.838828 30.86412 1.889603 1.968651       3.410212 0.04 
1 1 1 5   28 2  f 50.83550 1.461130  362.3318       20.73079 19.16287      151.2  409.8259       38.68805 343.2021       24.55335 53.86526 2.578220 49.42987 1.780823 4.435398       3.133456 0.06 
1 1 1 5   28 3  o 28.75515 1.576445  116.2562       12.61655 35.73481      -119.8 116.5502       24.98774 116.1557       14.61650 28.51092 3.191638 28.71038 1.831743 -0.1994648     3.679924 0.07 
1 1 1 5   28 4  o 30.36923 1.534264  129.6197       12.97584 55.25826      53.6   187.9737       28.94203 114.9391       14.51658 36.34922 2.873209 28.55512 1.829192 7.794094       3.406064 0.11 
1 1 1 5   28 5  o 48.82814 1.363532  334.3169       18.58322 14.02100      -153.1 424.1488       41.20589 311.3814       20.82080 54.71570 2.703858 47.09064 1.584788 7.625057       3.134071 0.05 
1 1 1 5   28 6  o 36.75556 1.405509  189.6633       14.40676 17.17718      -71.7  236.8053       33.03121 178.5887       16.00981 40.76358 2.919623 35.63642 1.612157 5.127159       3.335154 0.05 
1 1 1 5   28 7  o 24.30506 1.576458  83.26885       10.64733 15.60653      119.5  100.3749       25.78797 79.75354       11.69027 26.24468 3.612688 23.75548 1.774181 2.489206       4.024827 0.03 
1 1 1 5   28 8  o 51.56282 4.601566  390.9197       65.59492 28.44070      -90.0  0.000000       0.000000 390.9197       65.59492 ?        ?        51.56282 4.601566 ?              ?        0.11 
1 1 1 5   28 9  o 19.07599 1.827194  51.69470       9.619382 6.838099      161.1  106.6961       25.20335 42.31634       10.40723 27.07042 3.407705 17.16648 2.221992 9.903940       4.068132 0.01 
1 1 1 5   28 10 o 26.69604 1.559713  100.5293       11.58262 37.39171      93.9   125.0485       26.97431 94.98643       12.82515 29.31519 3.353706 25.90816 1.782668 3.407022       3.798058 0.08 
1 1 1 5   28 11 o 27.20477 2.245973  105.6137       16.91910 40.07828      -62.4  104.3280       27.24974 106.4204       21.58331 26.54000 3.781810 27.12418 2.892655 -0.5841751     4.761254 0.10 
1 1 1 5   28 12 o 31.82537 1.531892  142.9308       13.58111 15.33743      -178.9 157.2845       30.09365 139.2597       15.21906 32.79830 3.330192 31.36631 1.743515 1.431988       3.758992 0.04 
1 1 1 5   28 13 o 46.06918 2.904705  307.4649       37.19691 12.24920      162.8  307.4649       37.19691 0.000000       0.000000 46.06918 2.904705 ?        ?        ?              ?        0.05 
1 1 1 5   28 14 o 11.63730 2.575290  20.21523       8.151374 15.03132      -177.7 -10.06231      20.27098 26.05550       8.902896 8.484499 3.868187 13.26838 2.493122 -4.783886      4.602014 0.02 
1 1 1 5   28 15 o 27.30499 2.572087  108.7612       19.39064 18.92747      87.5   143.9547       28.07214 76.64686       26.81598 31.05484 3.285204 21.91693 4.529128 9.137915       5.595137 0.05 
1 1 1 5   28 16 o 22.96538 2.565031  77.52196       16.17729 18.45651      -12.5  75.59486       17.55636 88.36275       41.64034 22.54667 2.850636 22.01290 6.393547 0.5337658      7.000255 0.04 
1 1 1 5   28 17 o 12.42158 2.142373  22.82827       7.166528 16.72538      7.1    24.22713       14.43632 22.37080       8.255603 12.42514 3.802998 12.18212 2.509150 0.2430210      4.556164 0.02 
1 1 1 5   28 18 o 23.57544 1.987169  80.70010       12.96722 23.58842      -143.0 93.20818       17.09414 63.74704       19.90106 25.09890 2.469663 20.03207 3.691805 5.066828       4.441696 0.06 
1 1 1 5   28 19 o 8.885612 2.570911  12.02183       6.744720 16.51894      -65.7  -1.953643      21.55233 13.53912       7.101418 9.161375 4.099366 9.393912 2.611625 -0.2325373     4.860596 0.01 
1 1 1 5   28 20 o 15.27764 3.474383  37.88549       14.49390 12.16878      74.7   0.000000       0.000000 37.88549       14.49390 ?        ?        15.27764 3.474383 ?              ?        0.02 
1 1 1 5   28 21 o 7.828577 2.671433  8.848287       7.008409 13.49279      101.9  0.000000       0.000000 8.848287       7.008409 ?        ?        7.828577 2.671433 ?              ?        0.01 
1 1 1 5   29 0  o 12.16453 2.826465  21.80084       9.422499 13.97676      102.3  9.896169       15.98531 28.13942       11.66430 10.18201 3.943238 13.80592 3.100082 -3.623903      5.015938 0.01 
1 1 1 5   29 1  f 34.24856 1.484837  164.8479       14.17421 15.82911      166.8  207.3956       26.83075 148.3768       16.69382 38.21957 2.526853 32.43373 1.849919 5.785835       3.131643 0.04 
1 1 1 5   29 2  o 43.11720 1.389318  260.9619       16.71459 16.80156      -17.9  274.8087       31.63732 255.6004       19.68632 43.99119 2.585485 42.62824 1.656088 1.362949       3.070401 0.06 
1 1 1 5   29 3  o 21.78161 1.864891  67.22928       11.23982 11.61115      2.5    83.14921       21.69379 61.38759       13.14118 23.90988 3.338372 20.72545 2.308588 3.184431       4.058855 0.02 
1 1 1 5   29 4  o 19.06998 1.934947  51.72826       10.16676 15.71227      48.7   67.68047       21.90686 47.34935       11.47765 21.38426 3.806233 18.16375 2.314185 3.220503       4.454533 0.03 
1 1 1 5   29 5  o 20.29298 2.015108  58.61821       11.27420 26.44484      -160.5 0.000000       0.000000 58.61821       11.27420 ?        ?        20.29298 2.015108 ?              ?        0.05 
1 1 1 5   29 6  f 13.90188 4.389390  28.15443       19.06716 19.72553      -33.2  34.10760       21.02544 0.5880028      45.24401 15.13527 4.580955 14.13547 6.145561 0.9997997      7.665055 0.02 
1 1 1 5   29 7  o 41.10779 1.436301  237.6414       16.47072 9.966707      -60.5  249.0275       34.19875 234.2027       18.79401 41.64254 2.958693 40.76488 1.653578 0.8776588      3.389422 0.04 
1 1 1 5   29 8  o 36.81839 1.398893  190.7045       14.36381 20.30924      73.6   216.5623       32.20578 184.2838       16.04836 38.76947 2.996502 36.15474 1.592655 2.614735       3.393461 0.07 
1 1 1 5   29 9  f 23.60572 1.622257  78.85381       10.63406 27.49004      50.9   89.48948       25.77916 76.67294       11.67354 24.46593 3.902348 23.23834 1.812308 1.227594       4.302648 0.06 
1 1 1 5   29 10 o 46.81382 1.613466  309.3166       21.07149 32.31126      -124.3 0.000000       0.000000 309.3166       21.07149 ?        ?        46.81382 1.613466 ?              ?        0.14 
1 1 1 5   29 11 o 10.89841 2.803678  17.75777       8.585556 21.99432      74.3   26.27775       21.51225 16.14358       9.363606 13.52073 4.677946 10.43756 3.031927 3.083161       5.574564 0.02 
1 1 1 5   29 12 o 31.32749 1.568483  138.9908       13.68462 14.34288      -54.7  135.8384       28.87496 139.9040       15.54073 30.18052 3.488541 31.36920 1.780509 -1.188686      3.916648 0.04 
1 1 1 5   29 13 o 11.56578 2.801525  20.21060       8.955942 7.551867      -148.8 15.58140       21.07368 21.23096       9.893865 11.59930 4.517655 11.82392 2.992786 -0.2246199     5.419038 0.01 
1 1 1 5   29 14 o 12.37717 2.661693  23.11695       8.930659 35.35502      115.7  38.38537       21.09619 19.78330       9.857509 15.38059 4.573532 11.37563 3.042456 4.004960       5.493062 0.05 
1 1 1 5   29 15 o 12.53016 2.828109  23.97293       9.664977 19.10551      -27.7  24.69268       21.71422 23.79511       10.79305 12.87088 4.675067 12.40640 3.117883 0.4644756      5.619381 0.03 
1 1 1 5   29 16 o 6.829323 2.699114  4.315423       7.616916 12.81533      -26.0  -13.48262      21.94440 6.753441       8.121869 8.350656 3.884390 7.555824 2.838321 0.7948313      4.810878 0.01 
1 1 1 5   29 17 o 13.38661 2.418524  27.04167       8.712666 29.13556      -130.3 35.10065       24.06874 25.82639       9.346533 14.30888 4.948230 12.98018 2.666538 1.328709       5.620979 0.04 
1 1 1 5   29 18 o 22.39633 2.289495  74.44824       14.12473 12.11534      110.9  83.53115       26.05537 70.66807       16.80894 22.17969 4.360168 21.46328 2.875332 0.7164059      5.222891 0.03 
1 1 1 5   29 19 o 15.97144 2.126912  38.00380       9.255130 10.80410      -161.6 0.000000       0.000000 38.00380       9.255130 ?        ?        15.97144 2.126912 ?              ?        0.02 
1 1 1 5   29 20 o 14.18184 2.218254  30.35918       8.501513 14.53053      64.3   0.000000       0.000000 30.35918       8.501513 ?        ?        14.18184 2.218254 ?              ?        0.02 
1 1 1 5   30 0  o 52.00101 1.374179  379.8961       19.94735 25.26847      97.1   428.7321       37.27035 360.2915       23.61412 54.91894 2.435072 50.57119 1.673618 4.347744       2.954754 0.12 
1 1 1 5   30 1  o 4.543776 2.208275  -15.27071      8.870900 23.19139      -88.4  0.000000       0.000000 -15.27071      8.870900 ?        ?        4.543776 2.208275 ?              ?        0.01 
1 1 1 5   30 2  o 20.59227 1.833520  60.24309       10.43854 17.99777      19.2   86.70129       19.25253 49.22664       12.42306 24.48147 2.869119 18.46231 2.470356 6.019159       3.786093 0.04 
1 1 1 5   30 3  o 12.99636 2.559554  24.83079       8.963021 37.25625      99.0   27.09893       17.01135 23.95917       10.54552 13.53386 4.125530 12.68696 3.019016 0.8468904      5.112187 0.05 
1 1 1 5   30 4  o 11.31137 2.680467  18.96605       8.340582 25.65890      -89.3  20.07116       16.60996 18.59345       9.644695 12.05960 4.112679 11.19597 3.016082 0.8636379      5.100086 0.03 
1 1 1 5   30 5  o 28.86317 3.147671  121.2290       24.97222 13.92755      -4.6   121.2290       24.97222 0.000000       0.000000 28.86317 3.147671 ?        ?        ?              ?        0.04 
1 1 1 5   30 6  o 29.72291 1.477196  124.6100       12.22861 28.70827      -90.4  136.1248       26.24165 121.4159       13.82100 30.58359 3.114496 29.29371 1.695958 1.289871       3.546316 0.09 
1 1 1 5   30 7  o 13.23836 2.306766  25.62953       8.222017 22.08689      117.7  27.21351       19.89524 25.30328       9.029126 13.63360 4.499465 13.09313 2.560038 0.5404673      5.176774 0.03 
1 1 1 5   30 8  o 23.75023 1.601878  79.93957       10.56721 11.89085      37.6   66.82110       24.01541 83.08936       11.76763 20.81823 4.272225 24.18193 1.753672 -3.363699      4.618146 0.03 
1 1 1 5   30 9  o 16.30003 2.112216  38.43317       9.393200 24.72226      172.1  37.06767       22.12875 38.73329       10.37421 15.41190 4.706751 16.30141 2.345227 -0.8895044     5.258669 0.04 
1 1 1 5   30 10 o 9.013306 2.981876  11.42666       8.736211 20.43006      -31.9  -13.21526      20.09831 17.16715       9.700564 8.147913 3.764755 10.70204 3.079191 -2.554123      4.863620 0.02 
1 1 1 5   30 11 o 21.56368 1.930718  66.80024       11.50899 13.73112      175.5  67.16486       24.49856 66.69698       13.03718 20.53381 4.402510 21.45771 2.206040 -0.9239044     4.924298 0.03 
1 1 1 5   30 12 o 21.70563 2.289838  68.68652       13.67733 4.861530      -73.8  0.000000       0.000000 68.68652       13.67733 ?        ?        21.70563 2.289838 ?              ?        0.01 
1 1 1 5   30 13 o 11.44130 4.226842  18.19287       17.86688 24.02139      62.0   27.48087       20.06591 -17.35172      39.25404 13.23921 4.520210 11.14282 5.187245 2.096392       6.880393 0.03 
1 1 1 5   30 14 o 11.35955 2.950404  19.96032       9.446466 9.498466      111.5  18.12324       20.30639 20.46767       10.67147 11.59678 4.456705 11.46084 3.207108 0.1359377      5.490698 0.01 
1 1 1 5   30 15 o 14.04955 2.679479  30.14880       10.13404 8.534015      -174.4 27.27080       22.46326 30.88423       11.35525 13.04300 4.752428 14.09623 2.976774 -1.053232      5.607740 0.01 
1 1 1 5   30 16 o 9.475757 3.000434  13.74963       8.903606 7.022262      -151.3 -9.539052      21.51799 18.56055       9.780107 8.430381 3.895334 10.84337 3.082831 -2.412991      4.967643 0.01 
1 1 1 5   30 17 o 25.49659 1.675091  94.00297       11.86641 14.70109      -139.1 126.3280       27.68818 86.72977       13.13372 27.96598 3.629181 24.34168 1.947427 3.624302       4.118668 0.04 
1 1 1 5   30 18 o 24.52786 2.062959  88.96999       14.00623 16.92959      100.1  120.1596       29.03545 79.51139       15.98957 26.66208 4.022916 22.85319 2.547524 3.808895       4.761694 0.05 
1 1 1 5   30 19 o 10.43574 4.631437  7.010582       26.93228 9.052486      42.5   0.000000       0.000000 7.010582       26.93228 ?        ?        10.43574 4.631437 ?              ?        0.01 
1 1 1 5   31 0  o 13.91562 2.434818  28.38186       9.121685 4.393731      -39.8  43.48433       14.83644 19.20387       11.56590 17.07186 3.228802 11.39209 3.386135 5.679770       4.678790 0.01 
1 1 1 5   31 1  o 25.52656 1.646918  92.29935       11.68292 14.14120      35.6   121.2481       20.86656 79.08110       14.10011 28.99560 2.603462 23.49578 2.172535 5.499817       3.390858 0.04 
1 1 1 5   31 2  f 47.28852 1.649520  315.9419       21.75998 3.983809      50.7   0.000000       0.000000 315.9419       21.75998 ?        ?        47.28852 1.649520 ?              ?        0.02 
1 1 1 5   31 3  o 30.99370 2.551898  138.4234       21.90215 12.68973      155.6  152.3002       25.00811 92.73601       45.37699 32.42633 2.787424 23.41104 6.635243 9.015284       7.196957 0.04 
1 1 1 5   31 4  o 13.11994 2.454679  25.37371       8.667152 35.79853      -69.4  29.42879       17.56053 24.06776       9.965538 13.90345 4.181808 12.67686 2.879509 1.226587       5.077312 0.05 
1 1 1 5   31 5  o 9.297508 2.833541  12.59025       8.025462 10.27254      -45.7  19.51734       17.49215 10.74331       9.032214 11.91887 4.211561 8.893132 3.032759 3.025738       5.189882 0.01 
1 1 1 5   31 6  o 18.93523 1.846129  51.33326       9.642715 21.31511      177.3  62.52423       20.57432 48.18312       10.91584 20.22729 3.779574 18.25050 2.184096 1.976791       4.365255 0.05 
1 1 1 5   31 7  o 20.58801 1.799655  60.60969       10.24780 15.78452      73.4   62.56243       21.12412 60.00868       11.71919 20.12986 3.896862 20.40522 2.084903 -0.2753601     4.419542 0.04 
1 1 1 5   31 8  o 21.35883 1.779103  65.25562       10.52037 10.33470      -162.4 61.98951       22.14749 66.20732       11.95527 19.86415 4.125676 21.44382 2.019243 -1.579676      4.593315 0.03 
1 1 1 5   31 9  o 23.90429 1.767454  81.76109       11.72066 28.79269      -39.5  128.4860       26.65051 70.55660       13.05050 29.20892 3.324837 22.07176 2.143262 7.137165       3.955770 0.09 
1 1 1 5   31 10 o 29.83496 1.685372  127.1391       13.99144 5.429649      -6.7   102.1127       27.73518 135.6820       16.20445 25.44751 4.035502 30.73545 1.896285 -5.287941      4.458831 0.02 
1 1 1 5   31 11 o 10.39013 3.245264  16.38447       10.45048 7.776503      104.4  12.99374       19.53478 17.74393       12.36930 10.78140 4.302554 10.83397 3.546379 -0.5257034E-01 5.575731 0.01 
1 1 1 5   31 12 o 22.65692 3.413003  79.74802       20.93467 17.18733      -27.5  107.9565       24.91779 12.05797       38.59957 26.37472 3.465255 12.85075 5.629860 13.52397       6.610849 0.05 
1 1 1 5   31 13 o 17.77356 2.339123  46.99644       11.33384 25.57051      142.9  25.93400       20.94899 55.71280       13.47647 12.73855 4.596799 19.25984 2.568418 -6.521290      5.265675 0.06 
1 1 1 5   31 14 o 18.52639 3.118103  53.69003       15.56698 22.09490      42.0   0.000000       0.000000 53.69003       15.56698 ?        ?        18.52639 3.118103 ?              ?        0.05 
1 1 1 5   31 15 o 8.380971 3.062335  9.624359       9.336671 17.36176      -80.0  5.704334       20.62749 10.63441       10.47067 9.647500 4.172122 8.783750 3.237413 0.8637505      5.280857 0.02 
1 1 1 5   31 16 o 7.065845 2.782412  5.286714       8.067813 11.73827      -104.5 14.18540       21.06358 3.756775       8.733864 10.64707 4.386416 6.904815 2.832438 3.742260       5.221432 0.01 
1 1 1 5   31 17 o 7.736279 2.727171  8.561707       7.331324 17.73908      134.9  36.24649       22.82344 5.376489       7.741590 13.82659 4.816454 6.977057 2.732131 6.849531       5.537398 0.02 
1 1 1 5   31 18 o 8.235014 3.985593  -26.44962      28.12339 15.66122      15.3   0.000000       0.000000 -26.44962      28.12339 ?        ?        8.235014 3.985593 ?              ?        0.01 
1 1 1 5   32 0  o 20.86597 1.860234  62.34693       10.73109 10.04612      -126.6 79.25338       17.40847 51.98557       13.62834 23.24303 2.732917 18.78866 2.671378 4.454369       3.821661 0.03 
1 1 1 5   32 1  o 15.38325 2.348156  34.69674       9.772897 10.90421      61.9   51.71521       16.26009 25.07204       12.22801 18.50997 3.263384 12.79616 3.373132 5.713810       4.693367 0.02 
1 1 1 5   32 2  o 16.33128 3.511247  40.99070       15.54447 8.480066      -104.7 39.34023       16.83543 50.53119       40.47677 15.88107 3.837470 17.56170 6.382326 -1.680631      7.447165 0.02 
1 1 1 5   32 3  o 33.54019 1.757582  160.2220       16.41246 20.36905      -70.7  0.000000       0.000000 160.2220       16.41246 ?        ?        33.54019 1.757582 ?              ?        0.09 
1 1 1 5   32 4  o 17.26954 2.404338  43.76626       11.28664 12.62542      -87.5  0.000000       0.000000 43.76626       11.28664 ?        ?        17.26954 2.404338 ?              ?        0.03 
1 1 1 5   32 5  o 23.18048 1.710865  76.78214       11.00216 28.61096      115.9  119.8158       22.66708 63.51891       12.58391 28.45210 2.891608 20.92013 2.185169 7.531969       3.624412 0.08 
1 1 1 5   32 6  o 46.67101 1.481624  308.9350       19.29503 16.63398      118.9  360.3642       36.83847 289.4919       22.65054 49.58930 2.668737 45.01305 1.804723 4.576244       3.221674 0.11 
1 1 1 5   32 7  o 27.44515 1.622636  107.5301       12.38668 9.486994      -82.0  126.0606       25.38359 101.7384       14.19100 28.87682 3.199888 26.57760 1.924142 2.299221       3.733845 0.03 
1 1 1 5   32 8  o 22.89846 1.796022  75.48050       11.39835 13.49206      -75.4  68.10062       23.89914 77.65346       12.96831 20.38412 4.330210 23.13560 2.026730 -2.751480      4.781041 0.04 
1 1 1 5   32 9  o 15.18287 2.706147  34.96754       11.05831 20.64340      55.4   32.73260       21.59419 35.76197       12.87455 14.04906 4.689307 15.16722 3.141620 -1.118167      5.644411 0.04 
1 1 1 5   32 10 o 21.44651 3.501002  72.43814       20.25473 8.111709      -101.3 83.91309       23.22156 35.94093       41.41386 22.92697 3.755095 14.92834 6.150443 7.998633       7.206156 0.02 
1 1 1 5   32 11 o 20.59742 2.165396  62.53875       12.27508 18.54670      83.9   63.80375       22.90420 62.02900       14.53942 19.40419 4.334334 20.26924 2.629333 -0.8650475     5.069501 0.05 
1 1 1 5   32 12 o 7.910920 3.144048  6.506177       10.38918 9.822831      -149.1 22.51560       17.56285 -2.111373      12.88544 11.82501 4.215894 7.157770 3.188480 4.667240       5.285845 0.01 
1 1 1 5   32 13 o 22.77695 2.007748  76.41975       12.64595 17.18163      -13.2  93.82454       24.46572 70.07444       14.77236 23.80664 3.806480 21.50088 2.506065 2.305763       4.557373 0.05 
1 1 1 5   32 14 o 18.98944 2.132886  53.81433       11.12055 5.635805      109.9  56.01208       22.76873 53.12582       12.74397 17.48492 4.599840 18.64529 2.510087 -1.160372      5.240140 0.01 
1 1 1 5   32 15 o 12.89583 2.721712  26.34604       9.497682 1.675154      98.7   -15.49547      20.08945 38.39005       10.77829 7.470869 3.548900 15.74630 2.536091 -8.275434      4.361932 0.00 
1 1 1 5   32 16 o 9.416351 2.968036  14.19844       8.721458 7.495097      -45.0  0.000000       0.000000 14.19844       8.721458 ?        ?        9.416351 2.968036 ?              ?        0.01 
1 1 1 5   32 17 o 12.52568 5.206544  30.02080       30.04157 14.59293      69.2   0.000000       0.000000 30.02080       30.04157 ?        ?        12.52568 5.206544 ?              ?        0.02 
1 1 1 5   32 18 o 12.12684 5.001637  27.71004       27.42718 4.136243      -20.9  0.000000       0.000000 27.71004       27.42718 ?        ?        12.12684 5.001637 ?              ?        0.01 
1 1 1 5   33 0  o 6.971477 3.087743  -2.392879      11.91127 13.46874      -87.2  -2.392879      11.91127 0.000000       0.000000 6.971477 3.087743 ?        ?        ?              ?        0.01 
1 1 1 5   33 1  o 17.59639 2.085288  45.18549       10.05276 4.454196      -104.6 64.54854       16.89543 34.57368       12.50769 20.64601 3.018194 14.98298 3.090550 5.663027       4.319838 0.01 
1 1 1 5   33 2  o 17.05110 2.291884  42.86538       10.64209 3.736691      -137.4 59.64055       18.32367 34.32681       13.07288 19.57472 3.477893 14.85536 3.241112 4.719354       4.754004 0.01 
1 1 1 5   33 3  o 7.206735 2.884000  4.491636       8.801677 10.50280      9.3    8.662490       16.37816 2.797943       10.43687 9.610363 3.902680 7.328926 3.059384 2.281437       4.958905 0.01 
1 1 1 5   33 4  o 5.897027 2.585311  -1.150905      8.152795 23.08092      -179.1 5.788361       13.80379 -4.868281      10.10322 8.635137 3.553551 6.035104 2.743454 2.600033       4.489350 0.02 
1 1 1 5   33 5  o 12.27838 2.848033  23.31069       9.580312 13.45415      91.3   16.21352       16.63369 26.83370       11.71934 10.82835 4.063097 13.05062 3.231362 -2.222272      5.191383 0.02 
1 1 1 5   33 6  o 13.39032 3.100514  28.11265       11.37058 13.09331      -40.1  0.000000       0.000000 28.11265       11.37058 ?        ?        13.39032 3.100514 ?              ?        0.03 
1 1 1 5   33 7  o 6.332837 2.708708  0.7475016      8.514677 14.43513      -139.3 -14.08227      16.02392 6.582285       10.05111 6.829449 3.221905 7.904993 3.107832 -1.075544      4.476527 0.01 
1 1 1 5   33 8  o 19.29831 2.055804  54.74123       10.91396 18.62855      31.7   79.95998       22.35779 46.85188       12.50511 22.25002 3.728342 17.56641 2.628649 4.683607       4.561833 0.05 
1 1 1 5   33 9  o 11.51401 4.233981  20.74392       17.89217 10.13453      -131.0 20.30032       20.22116 22.34372       38.40134 11.59516 4.449576 13.10363 5.679598 -1.508468      7.215023 0.02 
1 1 1 5   33 10 o 11.18543 3.172080  20.15874       10.36767 10.02129      174.4  15.35224       18.78660 22.26365       12.43226 10.63128 4.227010 11.64408 3.522193 -1.012801      5.502132 0.02 
1 1 1 5   33 11 o 18.75071 2.458312  53.54605       12.56863 9.413874      24.4   66.68742       22.57278 47.64109       15.13120 19.48404 4.265214 17.14367 3.278502 2.340363       5.379650 0.03 
1 1 1 5   33 12 o 31.57186 1.654761  144.7377       14.54546 12.97166      -118.6 189.8835       30.26204 131.1744       16.58713 34.50896 3.174279 29.78961 2.004617 4.719355       3.754270 0.06 
1 1 1 5   33 13 o 15.72964 2.541775  38.46426       10.78959 8.888236      45.4   29.81073       21.65453 41.32211       12.44434 12.67468 4.658403 16.10020 2.871845 -3.425514      5.472497 0.02 
1 1 1 5   33 14 o 6.947576 2.894203  3.681969       9.312036 13.31304      -46.1  7.043047       19.00990 2.620839       10.68132 9.229498 3.998257 7.099275 3.035112 2.130223       5.019757 0.01 
1 1 1 5   33 15 o 12.15766 2.805847  24.01822       9.337306 13.14708      -164.2 32.73260       20.87780 21.83935       10.43956 12.94526 4.598535 11.39587 3.165862 1.549392       5.582938 0.02 
1 1 1 5   33 16 o 10.57577 4.770293  11.58818       29.84225 5.965073      9.4    0.000000       0.000000 11.58818       29.84225 ?        ?        10.57577 4.770293 ?              ?        0.01 
1 1 1 5   33 17 o 7.819073 3.819461  -28.32115      27.49834 4.096338      89.4   0.000000       0.000000 -28.32115      27.49834 ?        ?        7.819073 3.819461 ?              ?        0.00 
1 1 1 5   34 0  o 9.741752 3.046240  14.62085       9.205232 5.673067      -34.1  19.40276       13.94833 10.93116       12.25228 11.11800 3.769131 9.175652 3.477404 1.942347       5.128224 0.01 
1 1 1 5   34 1  o 4.771005 2.275749  -10.08258      8.435826 13.06164      167.1  2.142706       12.50528 -20.29147      11.42755 7.678903 3.283508 4.977340 2.437852 2.701563       4.089566 0.01 
1 1 1 5   34 2  o 8.683592 3.512467  7.442911       13.20697 2.001336      -43.7  0.000000       0.000000 7.442911       13.20697 ?        ?        8.683592 3.512467 ?              ?        0.00 
1 1 1 5   34 3  o 8.831476 3.111921  11.17066       9.545086 0.2157030     -33.4  27.74823       15.87288 1.780181       11.94646 12.89114 3.995285 7.467751 3.201607 5.423393       5.119823 0.00 
1 1 1 5   34 4  o 14.18237 2.722941  31.13039       10.39726 23.77733      150.7  38.06072       16.84755 26.86727       13.21368 15.00899 3.960723 12.79158 3.564790 2.217415       5.328701 0.06 
1 1 1 5   34 5  o 24.58144 1.784764  87.80547       12.17392 18.33042      -3.5   114.4877       22.81346 77.18240       14.39477 27.12951 3.063316 22.75323 2.295749 4.376272       3.828103 0.07 
1 1 1 5   34 6  o 17.08030 2.248289  43.77420       10.46871 15.39685      -67.6  52.53640       19.97536 40.45626       12.29200 17.42024 4.161414 16.09527 2.837096 1.324970       5.036515 0.04 
1 1 1 5   34 7  o 9.531845 3.803828  11.35641       15.26830 8.853263      98.1   1.763244       16.81721 56.35584       36.42308 8.450727 3.708744 16.08998 6.017590 -7.639255      7.068676 0.01 
1 1 1 5   34 8  o 12.96875 3.246424  27.66845       11.73453 6.485418      -100.4 0.000000       0.000000 27.66845       11.73453 ?        ?        12.96875 3.246424 ?              ?        0.01 
1 1 1 5   34 9  o 9.696137 3.220901  15.01883       10.19013 6.308070      43.7   10.37933       18.73567 16.96780       12.14330 9.717228 4.080590 10.23006 3.515693 -0.5128336     5.386215 0.01 
1 1 1 5   34 10 f 20.93632 2.115571  65.78326       12.20522 4.988535      178.3  71.93916       24.34853 63.71735       14.10535 19.68575 4.522267 20.30095 2.542496 -0.6152039     5.187985 0.02 
1 1 1 5   34 11 o 14.45097 2.873568  33.72056       11.19332 10.22156      -37.8  48.46869       21.50544 28.24062       13.10894 15.79772 4.596560 12.76583 3.548035 3.031896       5.806626 0.03 
1 1 1 5   34 12 o 7.632778 3.103378  6.247415       10.37119 9.113511      155.9  -17.27915      19.35515 15.72302       12.28346 7.066049 3.390989 9.806273 3.522319 -2.740225      4.889328 0.01 
1 1 1 5   34 13 o 14.02591 2.968099  32.45663       11.26777 10.22656      -104.2 3.290447       20.30852 45.42812       13.54358 8.873314 3.974237 16.61073 3.029934 -7.737415      4.997505 0.02 
1 1 1 5   34 14 o 10.17317 3.140267  17.56668       9.817499 7.749484      12.1   39.93225       20.18174 10.63347       11.23662 14.00949 4.525916 8.560927 3.308591 5.448567       5.606308 0.01 
1 1 1 5   34 15 o 9.803076 3.945665  15.17698       16.57463 3.669597      11.2   12.90016       20.57684 19.38366       27.96949 9.807788 4.203272 10.93794 4.792095 -1.130149      6.374298 0.01 
1 1 1 5   35 0  o 14.45813 2.641612  32.64433       10.27759 6.913675      177.5  54.84716       16.10278 17.38272       13.35048 18.38920 3.253207 10.41622 3.679454 7.972973       4.911388 0.02 
1 1 1 5   35 1  o 6.388888 2.748764  0.9944513      8.864618 9.806069      49.3   -4.447738      13.42032 5.206828       11.80700 6.918246 3.151519 7.863323 3.265921 -0.9450774     4.538537 0.01 
1 1 1 5   35 2  o 21.81364 1.955169  70.39187       11.78956 4.163324      -79.1  114.2776       20.94623 50.04210       14.26342 27.08599 2.808616 17.72290 2.986634 9.363087       4.099793 0.02 
1 1 1 5   35 3  o 13.80518 2.724529  30.12027       10.13531 3.226663      49.2   39.91315       17.53463 25.20684       12.42035 14.95768 4.082580 12.21843 3.474238 2.739252       5.360764 0.01 
1 1 1 5   35 4  o 20.13045 2.126884  60.79564       11.78146 9.894806      122.3  79.17699       20.32661 51.49651       14.45763 21.89605 3.435645 17.93399 2.990681 3.962055       4.554979 0.04 
1 1 1 5   35 5  o 16.92967 2.377582  44.01083       10.93642 14.38781      -39.5  48.27772       19.91750 42.16911       13.08551 16.15465 4.326550 16.14750 3.011257 0.7150650E-02  5.271310 0.05 
1 1 1 5   35 6  o 6.345725 2.802186  -0.5527910     9.739245 1.076976      -159.1 -13.29547      18.06161 4.671250       11.56457 7.126975 3.379578 7.638813 3.206741 -0.5118384     4.658834 0.00 
1 1 1 5   35 7  o 6.248691 2.789711  -1.490736      9.921103 6.668612      122.2  21.31248       18.72260 -10.39361      11.69858 11.13284 4.279129 5.751291 2.725080 5.381553       5.073165 0.01 
1 1 1 5   35 8  o 19.06018 2.302696  55.76282       12.01412 10.93607      -57.6  80.28463       23.56227 47.14768       13.96600 21.01121 4.161038 16.94975 3.061811 4.061460       5.166132 0.04 
1 1 1 5   35 9  o 12.09396 3.165789  24.83935       10.81998 4.063786      121.1  11.49078       20.65957 29.88459       12.70121 9.780704 4.202028 13.09820 3.430616 -3.317492      5.424589 0.01 
1 1 1 5   35 10 o 10.32523 3.557745  18.48139       12.43816 9.460966      112.5  0.000000       0.000000 18.48139       12.43816 ?        ?        10.32523 3.557745 ?              ?        0.02 
1 1 1 5   35 11 o 7.193592 3.039106  4.102198       10.49280 11.90388      -88.4  -0.3074649     19.64776 5.861661       12.41082 8.330486 3.801917 7.856541 3.311461 0.4739451      5.041860 0.01 
1 1 1 5   35 12 o 16.93174 2.582093  45.92487       11.82882 2.739894      74.8   85.57455       24.06683 33.29585       13.58263 21.20736 4.210384 13.59140 3.541719 7.615966       5.501919 0.01 
1 1 1 5   35 13 o 12.93655 4.249974  33.78358       17.75747 4.349123      -140.4 42.14752       21.86204 17.56561       30.44272 13.88102 4.718579 10.70692 4.824768 3.174107       6.748583 0.01 
1 1 1 5   36 0  o 22.23612 2.042300  74.61261       12.54629 14.30382      125.6  97.26204       21.43904 62.81592       15.47237 24.12424 3.264531 19.68104 2.900708 4.443201       4.367067 0.07 
1 1 1 5   36 1  o 14.65894 3.392431  37.07009       13.61853 14.97310      23.3   0.000000       0.000000 37.07009       13.61853 ?        ?        14.65894 3.392431 ?              ?        0.04 
1 1 1 5   36 2  o 8.183803 3.159461  9.277257       10.23850 6.592592      -156.2 23.77601       19.39734 3.677800       12.05451 11.35470 4.357818 7.495048 3.214734 3.859657       5.415265 0.01 
1 1 1 5   36 3  o 5.868720 2.652310  -2.473267      9.278118 3.532460      -65.4  -6.202771      17.29725 -0.9667828     10.99344 7.438155 3.456094 6.568836 2.934350 0.8693185      4.533762 0.00 
1 1 1 5   36 4  o 19.44814 3.668967  66.53077       19.20498 10.10112      34.2   94.51204       23.45574 9.619260       33.45149 23.13374 3.757889 10.59473 4.881566 12.53901       6.160472 0.04 
1 1 1 5   36 5  o 15.19460 2.649484  37.12271       10.83890 8.422720      -89.5  63.17353       21.66123 28.42138       12.51888 18.07452 4.343618 12.67714 3.445259 5.397380       5.544080 0.03 
1 1 1 5   36 6  o 15.67193 2.776319  40.07924       11.71143 13.16028      172.3  43.69439       21.46991 38.54791       13.97340 14.36566 4.670276 14.79135 3.445599 -0.4256878     5.803760 0.04 
1 1 1 5   36 7  o 22.73418 1.998449  78.36040       12.56450 5.464275      83.0   120.8280       26.62401 66.19239       14.25130 25.89626 3.792175 20.38890 2.557932 5.507364       4.574233 0.03 
1 1 1 5   36 8  o 14.26305 2.901822  33.98132       11.16964 11.86201      -55.2  53.75862       21.61136 26.77272       13.04741 16.05145 4.588961 12.07797 3.598058 3.973478       5.831345 0.03 
1 1 1 5   36 9  o 9.059017 3.289399  13.65500       10.74862 6.665474      74.6   4.352252       19.84468 17.51722       12.78666 8.659513 3.899392 9.943418 3.590888 -1.283904      5.300919 0.01 
1 1 1 5   36 10 o 6.607743 2.921164  0.8164853      10.61234 7.027484      -156.6 5.192529       19.54989 -1.011709      12.63615 8.645703 3.883658 6.833747 3.091207 1.811956       4.963704 0.01 
1 1 1 5   36 11 o 6.277398 2.848825  -1.959298      10.83817 6.134457      -86.8  -2.249650      20.09666 -1.840214      12.87022 8.023119 3.727002 6.777005 3.086821 1.246114       4.839318 0.01 
1 1 1 5   37 0  o 10.87064 3.044439  20.62230       9.612206 0.2128723     -7.7   32.56073       18.70097 16.33583       11.20574 12.38585 4.356539 9.623321 3.373309 2.762526       5.509869 0.00 
1 1 1 5   37 1  o 19.81382 2.173486  61.05133       11.83468 6.173222      -104.9 94.55024       22.22844 47.79917       13.98096 22.89104 3.593883 16.66351 3.117601 6.227528       4.757671 0.03 
1 1 1 5   37 2  o 7.218721 3.308838  -1.974833      15.09606 2.340720      71.6   0.5591660      17.02406 -11.29981      32.65757 7.811774 3.555048 8.903020 4.305508 -1.091246      5.583526 0.00 
1 1 1 5   37 3  o 7.235841 3.099005  4.249043       11.17191 5.661698      -119.1 0.000000       0.000000 4.249043       11.17191 ?        ?        7.235841 3.099005 ?              ?        0.01 
1 1 1 5   37 4  o 8.336915 3.142658  10.97227       9.976011 1.735137      -10.2  22.53470       21.47771 7.791526       11.26491 10.68629 4.418564 7.844147 3.217161 2.842144       5.465696 0.00 
1 1 1 5   37 5  o 8.092672 3.125212  9.891132       10.01991 9.096878      -155.3 30.15448       20.78770 3.758392       11.43610 11.73959 4.509822 7.196104 3.109244 4.543484       5.477764 0.01 
1 1 1 5   37 6  o 15.86845 2.676292  41.58978       11.44364 3.080801      -126.7 71.61450       23.66249 32.42347       13.07429 18.25168 4.632996 13.22669 3.488509 5.024991       5.799513 0.01 
1 1 1 5   37 7  o 9.684430 3.284297  16.87436       10.59077 7.988151      3.5    36.99128       21.25068 10.22668       12.21595 12.61730 4.618462 8.331174 3.375144 4.286122       5.720296 0.02 
1 1 1 5   37 8  f 7.166525 3.079578  4.301456       11.10101 5.608157      162.7  -19.53644      18.79011 17.08277       13.75888 6.519037 3.178474 9.657087 3.679089 -3.138050      4.861934 0.01 
1 1 1 5   37 9  o 8.316627 3.247031  10.88204       10.90778 4.028634      -46.5  11.76769       19.82715 10.49765       13.06211 9.179924 4.027928 8.439998 3.463227 0.7399263      5.312075 0.01 
1 1 1 5   38 0  o 18.61188 4.375617  74.28811       22.36731 8.252904      -4.2   74.28811       22.36731 0.000000       0.000000 18.61188 4.375617 ?        ?        ?              ?        0.04 
1 1 1 5   38 1  o 7.068846 2.913502  6.065530       9.298032 6.664667      -119.2 -7.314228      17.67192 11.18733       10.93380 7.019480 3.332758 8.274799 3.244963 -1.255320      4.651566 0.01 
1 1 1 5   38 2  o 9.271504 3.229997  15.70739       10.26445 4.332845      149.1  21.38886       19.12404 13.40838       12.16522 10.12187 4.175774 8.771619 3.427806 1.350248       5.402493 0.01 
1 1 1 5   38 3  o 11.34022 3.192633  23.79199       10.54171 6.019782      -131.0 36.97218       20.11636 18.80227       12.37733 12.39594 4.500175 9.866948 3.536763 2.528994       5.723658 0.02 
1 1 1 5   38 4  o 9.922565 3.253880  18.34002       10.41101 6.109373      70.7   35.90274       20.24851 12.02859       12.13838 12.21460 4.502002 8.510991 3.393214 3.703613       5.637546 0.01 
1 1 1 5   38 5  f 6.494063 2.843901  2.187886       9.840923 6.974611      -59.8  25.01733       19.52621 -5.585189      11.39375 10.61003 4.278319 5.884480 2.757421 4.725548       5.089930 0.01 
1 1 1 5   38 6  o 5.173496 2.504625  -12.61431      11.12733 7.967820      98.1   0.000000       0.000000 -12.61431      11.12733 ?        ?        5.173496 2.504625 ?              ?        0.01 
1 1 1 6   0  0  o 151.9957 2.580727  3230.615       109.5221 13.65440      180.0  3230.615       109.5221 3230.615       109.5221 151.9957 2.580727 151.9957 2.580727 0.000000       0.000000 0.06 
1 1 1 6   0  1  o 71.01179 1.734152  705.7499       34.35919 50.59447      180.0  705.7499       34.35919 705.7499       34.35919 71.01179 1.734152 71.01179 1.734152 0.000000       0.000000 0.13 
1 1 1 6   0  2  o 99.12224 2.003419  1374.369       55.43107 52.62257      180.0  1374.369       55.43107 1374.369       55.43107 99.12224 2.003419 99.12224 2.003419 0.000000       0.000000 0.20 
1 1 1 6   0  3  f 49.88573 2.372332  350.0517       32.89345 20.18747      180.0  350.0517       32.89345 350.0517       32.89345 49.88573 2.372332 49.88573 2.372332 0.000000       0.000000 0.04 
1 1 1 6   0  4  o 70.60802 2.573519  699.3395       50.61503 75.42281      0.0    699.3395       50.61503 699.3395       50.61503 70.60802 2.573519 70.60802 2.573519 0.000000       0.000000 0.18 
1 1 1 6   0  5  o 244.3441 3.815998  8348.968       260.3647 238.4907      180.0  8348.968       260.3647 8348.968       260.3647 244.3441 3.815998 244.3441 3.815998 0.000000       0.000000 0.90 
1 1 1 6   0  6  o 270.9843 4.183605  10268.27       316.5717 1.512727      180.0  10268.27       316.5717 10268.27       316.5717 270.9843 4.183605 270.9843 4.183605 0.000000       0.000000 0.01 
1 1 1 6   0  7  o 584.6046 8.609563  47817.68       1405.536 73.91426      0.0    47817.68       1405.536 47817.68       1405.536 584.6046 8.609563 584.6046 8.609563 0.000000       0.000000 0.48 
1 1 1 6   0  8  o 309.6440 6.688889  13419.60       578.0560 4.085307      0.0    13419.60       578.0560 13419.60       578.0560 309.6440 6.688889 309.6440 6.688889 0.000000       0.000000 0.01 
1 1 1 6   0  9  o 485.8538 7.202032  33018.45       977.1391 19.99494      0.0    33018.45       977.1391 33018.45       977.1391 485.8538 7.202032 485.8538 7.202032 0.000000       0.000000 0.10 
1 1 1 6   0  10 o 342.0378 5.178961  16360.12       494.6558 52.06785      180.0  16360.12       494.6558 16360.12       494.6558 342.0378 5.178961 342.0378 5.178961 0.000000       0.000000 0.19 
1 1 1 6   0  11 f 645.0798 9.489817  58252.73       1709.505 203.6053      180.0  58252.73       1709.505 58252.73       1709.505 645.0798 9.489817 645.0798 9.489817 0.000000       0.000000 0.92 
1 1 1 6   0  12 o 240.7567 3.817025  8105.802       256.6067 143.8962      0.0    8105.802       256.6067 8105.802       256.6067 240.7567 3.817025 240.7567 3.817025 0.000000       0.000000 0.41 
1 1 1 6   0  13 o 22.81290 4.369298  80.23923       24.89178 124.9798      180.0  80.23923       24.89178 80.23923       24.89178 22.81290 4.369298 22.81290 4.369298 0.000000       0.000000 0.04 
1 1 1 6   0  14 o 93.86877 3.154589  1235.589       82.52026 124.4099      180.0  1235.589       82.52026 1235.589       82.52026 93.86877 3.154589 93.86877 3.154589 0.000000       0.000000 0.20 
1 1 1 6   0  15 o 89.03075 2.202560  1109.646       54.71138 42.50282      0.0    1109.646       54.71138 1109.646       54.71138 89.03075 2.202560 89.03075 2.202560 0.000000       0.000000 0.08 
1 1 1 6   0  16 o 130.0692 2.533017  2367.231       91.97113 100.7312      0.0    2367.231       91.97113 2367.231       91.97113 130.0692 2.533017 130.0692 2.533017 0.000000       0.000000 0.28 
1 1 1 6   0  17 o 40.08045 2.699861  227.5922       29.91349 2.923645      0.0    227.5922       29.91349 227.5922       29.91349 40.08045 2.699861 40.08045 2.699861 0.000000       0.000000 0.00 
1 1 1 6   0  18 o 85.92927 2.271862  1034.168       54.45618 24.83384      0.0    1034.168       54.45618 1034.168       54.45618 85.92927 2.271862 85.92927 2.271862 0.000000       0.000000 0.05 
1 1 1 6   0  19 o 40.44096 3.768199  234.7046       41.67847 27.84336      180.0  234.7046       41.67847 234.7046       41.67847 40.44096 3.768199 40.44096 3.768199 0.000000       0.000000 0.02 
1 1 1 6   0  20 o 84.41933 2.328260  998.5056       54.81972 35.93076      180.0  998.5056       54.81972 998.5056       54.81972 84.41933 2.328260 84.41933 2.328260 0.000000       0.000000 0.06 
1 1 1 6   0  21 o 136.2252 3.924686  2604.858       149.0928 105.3827      0.0    2604.858       149.0928 2604.858       149.0928 136.2252 3.924686 136.2252 3.924686 0.000000       0.000000 0.27 
1 1 1 6   0  22 o 115.0786 2.566382  1854.944       82.42117 18.79197      180.0  1854.944       82.42117 1854.944       82.42117 115.0786 2.566382 115.0786 2.566382 0.000000       0.000000 0.04 
1 1 1 6   0  23 o 168.3803 3.066687  3973.332       144.1606 3.060315      0.0    3973.332       144.1606 3973.332       144.1606 168.3803 3.066687 168.3803 3.066687 0.000000       0.000000 0.01 
1 1 1 6   0  24 o 117.8255 3.910275  1955.553       128.4018 53.65839      0.0    1955.553       128.4018 1955.553       128.4018 117.8255 3.910275 117.8255 3.910275 0.000000       0.000000 0.16 
1 1 1 6   0  25 o 13.37401 6.378333  37.28347       27.26355 42.05677      0.0    37.28347       27.26355 37.28347       27.26355 13.37401 6.378333 13.37401 6.378333 0.000000       0.000000 0.02 
1 1 1 6   0  26 f 35.25028 3.190486  178.8353       30.80012 60.83277      180.0  178.8353       30.80012 178.8353       30.80012 35.25028 3.190486 35.25028 3.190486 0.000000       0.000000 0.07 
1 1 1 6   0  27 o 12.57963 6.147466  33.47739       25.52170 19.70224      0.0    33.47739       25.52170 33.47739       25.52170 12.57963 6.147466 12.57963 6.147466 0.000000       0.000000 0.01 
1 1 1 6   0  28 o 22.38949 4.028653  77.50488       22.77729 0.9601365     180.0  77.50488       22.77729 77.50488       22.77729 22.38949 4.028653 22.38949 4.028653 0.000000       0.000000 0.00 
1 1 1 6   0  29 o 5.609971 3.776839  -6.763256      16.95995 3.453553      0.0    -6.763256      16.95995 -6.763256      16.95995 5.609971 3.776839 5.609971 3.776839 0.000000       0.000000 0.00 
1 1 1 6   0  30 f 39.99064 2.496473  228.5233       27.64102 5.360843      0.0    228.5233       27.64102 228.5233       27.64102 39.99064 2.496473 39.99064 2.496473 0.000000       0.000000 0.01 
1 1 1 6   0  31 o 5.970571 4.214651  -31.18573      28.24128 22.06712      180.0  -31.18573      28.24128 -31.18573      28.24128 5.970571 4.214651 5.970571 4.214651 0.000000       0.000000 0.00 
1 1 1 6   0  32 o 6.293044 4.102561  -0.5211852     17.54245 12.20624      0.0    -0.5211852     17.54245 -0.5211852     17.54245 6.293044 4.102561 6.293044 4.102561 0.000000       0.000000 0.00 
1 1 1 6   0  33 f 10.16631 5.052447  22.75654       17.35978 2.532873      180.0  22.75654       17.35978 22.75654       17.35978 10.16631 5.052447 10.16631 5.052447 0.000000       0.000000 0.00 
1 1 1 6   1  0  o 84.04766 1.823185  986.9609       42.81216 60.66996      -16.6  0.000000       0.000000 986.9609       42.81216 ?        ?        84.04766 1.823185 ?              ?        0.14 
1 1 1 6   1  1  o 104.3459 1.440871  1521.172       42.00597 52.39209      -34.0  1558.066       60.31425 1486.422       58.53645 105.5979 2.044344 103.1416 2.031336 2.456261       2.881956 0.19 
1 1 1 6   1  2  o 306.0805 3.791906  13097.96       324.2679 41.07236      78.6   13092.79       396.9586 13108.32       562.1785 305.9583 4.643785 305.9532 6.576704 0.5035400E-02  8.050949 0.44 
1 1 1 6   1  3  o 377.4712 3.990906  19922.50       420.8877 132.9421      -155.7 19853.15       593.0522 19992.88       597.4219 376.6432 5.635753 377.9637 5.657443 -1.320496      7.985510 0.86 
1 1 1 6   1  4  o 344.9915 5.191938  16649.42       500.4363 99.91431      169.0  16711.96       710.4443 16587.83       705.0343 345.3975 7.362072 344.1161 7.333216 1.281433       10.39116 0.74 
1 1 1 6   1  5  f 508.8556 6.137019  36227.35       872.4948 122.4457      6.3    36112.80       1505.748 36285.24       1070.529 507.2742 10.62426 509.0652 7.526863 -1.791016      13.02032 0.82 
1 1 1 6   1  6  o 337.9272 3.605903  15958.80       340.4458 121.3873      -60.0  15943.01       480.8738 15974.67       482.0545 337.6927 5.096813 338.0274 5.104267 -0.3347778     7.213254 0.54 
1 1 1 6   1  7  o 448.3427 5.435389  28100.86       680.8501 270.3092      36.1   28168.37       1182.109 28067.35       832.8684 448.5500 9.432693 447.9933 6.654173 0.5567322      11.54356 0.80 
1 1 1 6   1  8  o 569.0905 5.922667  45279.34       941.6934 64.31574      127.4  45231.72       1330.187 45327.20       1333.330 568.5582 8.373882 569.1567 8.384845 -0.5985107     11.85021 0.35 
1 1 1 6   1  9  f 332.9890 4.118140  15496.15       383.1262 52.37251      -150.0 15508.97       469.5950 15470.64       662.5706 333.0915 5.046022 332.5747 7.130699 0.5167847      8.735514 0.18 
1 1 1 6   1  10 o 218.3594 2.482188  6661.903       151.4319 122.9961      -154.4 6613.502       212.1217 6712.207       216.2522 217.5468 3.489970 219.1633 3.531684 -1.616531      4.965147 0.28 
1 1 1 6   1  11 o 279.9424 3.060445  10950.90       239.3668 84.21045      -173.7 10887.28       336.4417 11016.12       340.6288 279.0862 4.314800 280.7316 4.342895 -1.645386      6.121947 0.27 
1 1 1 6   1  12 o 367.1888 3.912717  18846.86       401.4012 171.4621      -6.4   18707.01       563.2478 18991.18       572.1918 365.7082 5.512569 368.4715 5.558106 -2.763336      7.828216 0.62 
1 1 1 6   1  13 o 281.9424 3.564399  11113.16       280.7744 6.049119      -162.9 11138.50       344.4606 11063.01       484.6775 282.2088 4.368760 281.0883 6.171621 1.120453       7.561413 0.03 
1 1 1 6   1  14 o 116.0566 1.684014  1882.032       54.60423 148.2558      -41.2  1820.792       75.51786 1949.129       79.04706 114.1391 2.368125 118.0924 2.395814 -3.953323      3.368670 0.28 
1 1 1 6   1  15 o 88.63161 1.547126  1097.704       38.31116 114.4302      7.5    1115.092       54.65785 1080.911       53.71477 89.31769 2.190303 87.93823 2.186277 1.379456       3.094711 0.20 
1 1 1 6   1  16 o 56.64974 1.875298  449.0468       29.64013 136.9525      124.8  433.8884       51.93897 456.3675       36.09465 55.58093 3.360394 57.08868 2.267497 -1.507751      4.053862 0.17 
1 1 1 6   1  17 o 80.56657 1.556200  907.1418       35.02927 86.88242      -130.2 909.7678       49.73200 904.5563       49.34795 80.63552 2.209573 80.40469 2.198795 0.2308273      3.117196 0.15 
1 1 1 6   1  18 o 102.4212 1.897591  1466.455       54.30045 170.6812      62.7   1416.630       91.62417 1493.429       67.41503 100.5436 3.266039 103.3401 2.334948 -2.796455      4.014847 0.36 
1 1 1 6   1  19 o 222.4959 2.564410  6925.612       159.4117 108.0631      -119.0 6935.130       225.5883 6916.118       225.2965 222.4861 3.629132 222.1809 3.629417 0.3052368      5.132569 0.43 
1 1 1 6   1  20 o 99.03042 1.919838  1371.278       53.11828 55.61076      34.5   1357.812       65.33476 1397.533       91.23092 98.51859 2.373642 99.83136 3.275311 -1.312767      4.044977 0.11 
1 1 1 6   1  21 o 73.51914 1.721985  755.7440       35.37046 61.01035      -100.5 731.6100       49.62553 780.6636       50.42685 72.25998 2.461677 74.64943 2.421025 -2.389450      3.452712 0.09 
1 1 1 6   1  22 o 144.0098 1.974876  2901.200       79.45889 51.74454      173.8  2792.726       108.9677 3024.374       116.1164 141.1967 2.762246 146.9261 2.828680 -5.729416      3.953660 0.15 
1 1 1 6   1  23 o 82.52843 2.078079  954.0053       47.87743 92.77766      36.8   956.1356       56.46849 948.5579       90.29757 82.57757 2.450270 82.00604 3.952758 0.5715256      4.650604 0.16 
1 1 1 6   1  24 o 75.59594 1.751484  799.9574       36.99265 31.31472      -110.5 830.5683       53.29338 771.4944       51.38957 76.90975 2.483423 74.12106 2.485061 2.788696       3.513249 0.06 
1 1 1 6   1  25 o 59.56363 2.194419  498.4849       36.45596 36.08197      -162.5 426.4405       70.06313 525.2321       42.69022 54.52488 4.643353 61.08997 2.506519 -6.565094      5.276682 0.06 
1 1 1 6   1  26 o 86.86446 1.945144  1058.900       47.20682 23.00982      61.1   1068.297       76.80685 1053.195       59.84445 86.86523 3.170094 86.47201 2.479626 0.3932190      4.024679 0.06 
1 1 1 6   1  27 o 30.23236 2.397198  129.6765       20.08257 37.69033      -38.9  114.5644       28.34956 144.8990       28.45283 28.09653 3.701400 31.77325 3.250962 -3.676720      4.926370 0.04 
1 1 1 6   1  28 o 16.39820 3.494471  39.97895       15.51987 48.88972      -167.8 46.36225       20.92799 32.17878       23.13432 17.51972 4.306477 14.93005 4.847492 2.589677       6.484128 0.03 
1 1 1 6   1  29 o 9.402757 3.552437  9.632285       12.76355 17.28078      71.1   -5.240374      18.26918 23.81321       17.83927 8.580997 3.811054 12.91850 4.260516 -4.337504      5.716304 0.01 
1 1 1 6   1  30 o 37.23146 1.772821  196.3160       18.38807 21.63396      -167.1 189.5347       25.64570 203.4908       26.37914 36.32072 2.543331 37.64836 2.522416 -1.327644      3.582055 0.03 
1 1 1 6   1  31 o 20.63234 2.475033  61.88152       13.98281 44.67289      -128.3 57.69296       19.51429 66.30136       20.04578 19.45454 3.725842 20.96395 3.548965 -1.509401      5.145586 0.04 
1 1 1 6   1  32 o 13.15808 3.946229  26.63787       15.65444 24.47059      35.3   10.23228       28.32037 33.85601       18.78520 12.00709 5.027881 14.68474 4.302607 -2.677647      6.617554 0.01 
1 1 1 6   1  33 o 13.23215 3.754324  27.19825       14.51946 14.96304      50.3   55.05722       23.47342 9.933932       18.47857 18.45765 4.575018 10.34082 4.164715 8.116828       6.186731 0.01 
1 1 1 6   2  0  o 184.9682 2.999630  4781.559       155.0157 82.71313      -160.7 0.000000       0.000000 4781.559       155.0157 ?        ?        184.9682 2.999630 ?              ?        0.47 
1 1 1 6   2  1  o 143.8677 2.033555  2892.055       81.73914 69.54025      -7.7   3002.131       102.9344 2704.164       134.4835 146.5712 2.513627 139.0858 3.460793 7.485489       4.277313 0.36 
1 1 1 6   2  2  f 190.8512 2.181171  5089.670       116.3042 65.41731      44.8   5057.115       163.4496 5123.059       165.5282 190.2142 3.075602 191.4497 3.094614 -1.235519      4.363022 0.45 
1 1 1 6   2  3  o 117.6832 1.559995  1934.950       51.29187 117.6277      2.1    1910.564       71.75065 1960.435       73.35117 116.9314 2.196260 118.4474 2.216515 -1.515999      3.120336 0.47 
1 1 1 6   2  4  o 102.1771 2.061290  1458.745       58.84415 105.5671      43.6   0.000000       0.000000 1458.745       58.84415 ?        ?        102.1771 2.061290 ?              ?        0.32 
1 1 1 6   2  5  o 193.9698 2.570921  5257.280       139.3265 122.6684      85.2   5360.584       245.9914 5208.489       169.0571 195.8143 4.496397 193.0555 3.134298 2.758774       5.481004 0.49 
1 1 1 6   2  6  o 239.9149 3.760597  8044.098       252.0722 182.5199      -71.1  0.000000       0.000000 8044.098       252.0722 ?        ?        239.9149 3.760597 ?              ?        0.55 
1 1 1 6   2  7  o 202.3339 3.276522  5720.478       185.2219 87.03908      -38.2  0.000000       0.000000 5720.478       185.2219 ?        ?        202.3339 3.276522 ?              ?        0.19 
1 1 1 6   2  8  o 613.6533 6.375891  52655.52       1093.137 169.7015      122.6  52857.23       1552.028 52456.96       1539.903 614.5297 9.039532 612.2033 9.002990 2.326416       12.75802 0.71 
1 1 1 6   2  9  o 548.1111 5.715236  42002.56       875.2126 212.7647      46.7   42058.45       1238.962 41946.90       1236.517 548.2493 8.088518 547.5224 8.083276 0.7268677      11.43519 0.76 
1 1 1 6   2  10 o 182.2722 2.161865  4641.716       110.0930 251.9154      139.6  4654.157       155.8258 4629.317       155.5646 182.5043 3.056015 182.0166 3.059066 0.4877167      4.324016 0.45 
1 1 1 6   2  11 o 552.0948 6.653167  42642.71       1026.250 115.4037      -24.5  42188.83       1242.305 43618.00       1821.057 548.9550 8.099920 557.5210 11.69100 -8.565979      14.22280 0.61 
1 1 1 6   2  12 o 235.5053 3.058582  7751.027       201.2480 91.05433      123.2  7857.128       249.3885 7552.942       340.7529 237.0868 3.764942 232.3844 5.248338 4.702377       6.459090 0.27 
1 1 1 6   2  13 o 271.9317 2.990358  10335.82       227.1924 103.7831      -53.6  10275.93       319.3493 10397.19       323.2841 271.0674 4.216750 272.6601 4.243771 -1.592712      5.982522 0.39 
1 1 1 6   2  14 o 122.2593 1.715648  2088.618       58.60316 74.32351      -26.5  2061.300       81.90782 2117.268       83.88221 121.4416 2.414055 123.0785 2.439364 -1.636963      3.431932 0.16 
1 1 1 6   2  15 o 213.6091 2.458340  6378.979       146.7143 65.32056      91.2   6464.348       209.7856 6297.255       205.2592 214.9503 3.493227 212.1569 3.462859 2.793411       4.918743 0.28 
1 1 1 6   2  16 o 131.6010 2.069037  2421.004       76.07439 50.72047      176.2  2492.185       134.0878 2387.216       92.38178 133.3812 3.601484 130.6574 2.530704 2.723724       4.401721 0.15 
1 1 1 6   2  17 o 46.48737 2.015457  302.6758       26.11477 47.18859      -97.3  282.4476       45.85822 312.3840       31.76926 44.75943 3.700118 47.20218 2.417034 -2.442741      4.419607 0.05 
1 1 1 6   2  18 o 122.0355 1.753101  2081.706       59.77287 66.36655      110.6  2061.328       83.72047 2102.893       85.36678 121.4003 2.468318 122.6167 2.491888 -1.216423      3.507435 0.18 
1 1 1 6   2  19 o 194.8730 2.325850  5311.415       126.6322 86.75306      -58.8  5253.165       177.3236 5372.038       180.8999 193.6860 3.276857 195.8610 3.305823 -2.175003      4.654703 0.32 
1 1 1 6   2  20 o 214.5331 2.892110  6443.256       173.3485 61.99829      80.2   6640.097       308.6574 6352.563       209.5112 217.2971 5.084076 212.9072 3.522136 4.389847       6.184923 0.25 
1 1 1 6   2  21 o 223.2683 2.985852  6982.842       186.2542 95.90293      -168.5 7039.906       230.3166 6874.992       316.6305 224.0187 3.679850 220.9447 5.129302 3.074005       6.312768 0.39 
1 1 1 6   2  22 o 193.1889 2.720927  5227.867       146.8622 65.42590      -18.9  5177.856       177.1783 5337.667       262.5331 192.1399 3.300518 194.6412 4.827680 -2.501251      5.848070 0.25 
1 1 1 6   2  23 o 39.28149 2.281383  216.8196       24.93010 71.32204      157.1  192.9804       33.90526 244.8778       36.78331 36.92260 3.322218 41.64627 3.185462 -4.723675      4.602641 0.06 
1 1 1 6   2  24 o 57.41407 1.869068  462.0704       29.94161 52.54147      -101.0 417.2530       41.91409 508.7742       42.78706 54.44152 2.764669 60.16242 2.551311 -5.720901      3.761992 0.08 
1 1 1 6   2  25 o 55.48352 2.071753  432.3682       32.05896 21.96255      27.2   406.7704       50.67075 449.4547       41.39825 53.56631 3.403348 56.47871 2.630760 -2.912399      4.301590 0.04 
1 1 1 6   2  26 f 48.04299 2.323289  325.3213       31.09244 35.62426      108.0  340.1211       63.42804 320.6400       35.67243 48.46316 4.745198 47.62289 2.692019 0.8402710      5.455628 0.06 
1 1 1 6   2  27 o 12.43473 4.066563  21.48923       16.26583 26.31505      -157.8 18.41285       22.44173 24.89407       23.60939 12.68713 4.727757 13.85363 4.893084 -1.166494      6.803966 0.01 
1 1 1 6   2  28 o 25.15910 2.392498  90.35715       16.61518 35.44452      145.6  119.8997       23.74547 62.01762       23.25697 28.85822 2.988295 20.31166 4.235598 8.546555       5.183647 0.03 
1 1 1 6   2  29 o 14.45781 3.532517  31.42266       14.14556 18.11446      -35.7  42.42810       19.06622 17.94755       21.09730 16.70074 4.113628 12.25729 4.580695 4.443459       6.156680 0.01 
1 1 1 6   2  30 o 17.77539 2.839038  46.48269       13.62531 12.62875      168.1  66.49397       19.44835 27.19255       19.09472 21.13120 3.410260 13.56082 4.404059 7.570386       5.570064 0.01 
1 1 1 6   2  31 o 26.22053 2.082940  98.49456       15.13379 35.08449      -18.9  117.0636       21.21098 79.23975       21.59912 28.36719 2.709163 22.98710 3.471165 5.380089       4.403244 0.04 
1 1 1 6   2  32 o 21.68620 2.619609  68.89222       15.55073 10.54951      138.4  86.79678       25.32080 58.04928       19.70467 23.74162 3.956462 19.41307 3.768916 4.328556       5.464276 0.01 
1 1 1 6   2  33 o 7.592113 3.381841  -3.817136      14.49433 11.70174      -118.9 10.95415       28.83796 -8.809939      16.76592 12.07267 5.065688 7.663054 3.502914 4.409620       6.158864 0.00 
1 1 1 6   3  0  o 505.4882 6.093940  35767.74       860.6370 42.36448      -62.6  35795.91       1055.205 35711.77       1487.447 505.4272 7.472524 504.0612 10.56203 1.365997       12.93812 0.63 
1 1 1 6   3  1  o 169.5500 1.984464  4016.745       94.00519 43.33346      -21.1  4033.847       133.2814 3999.815       132.6080 169.8914 2.807936 169.1733 2.805608 0.7181091      3.969375 0.28 
1 1 1 6   3  2  f 118.8941 2.204143  1975.270       73.21683 44.41043      91.0   1975.270       73.21683 0.000000       0.000000 118.8941 2.204143 ?        ?        ?              ?        0.21 
1 1 1 6   3  3  o 114.3607 1.767380  1827.298       56.46996 40.77724      65.1   1810.197       68.81725 1862.550       98.80423 113.8194 2.164066 115.3977 3.067276 -1.578354      3.753846 0.17 
1 1 1 6   3  4  o 236.3378 3.022132  7806.097       199.5526 135.1747      134.1  7677.074       340.6833 7873.483       246.2101 234.2775 5.204865 237.3297 3.713154 -3.052185      6.393600 0.68 
1 1 1 6   3  5  o 44.60585 2.662659  279.0101       33.03218 129.7154      -34.7  279.0101       33.03218 0.000000       0.000000 44.60585 2.662659 ?        ?        ?              ?        0.13 
1 1 1 6   3  6  o 129.0607 1.674842  2327.036       60.39191 169.8062      112.4  2261.760       83.48036 2398.707       87.47363 127.2328 2.348413 131.0277 2.389478 -3.794914      3.350321 0.30 
1 1 1 6   3  7  o 588.5079 7.070989  48440.36       1162.635 241.0839      -24.0  47208.28       1957.005 49112.41       1445.345 580.3085 12.07041 592.3893 8.732798 -12.08081      14.89821 0.81 
1 1 1 6   3  8  o 385.5651 4.081339  20775.41       439.6542 162.2903      92.7   20739.47       620.3884 20811.68       623.1506 385.1548 5.765242 385.8239 5.780868 -0.6691284     8.164340 0.53 
1 1 1 6   3  9  o 98.18515 1.513346  1346.785       41.51402 44.17775      156.7  1341.416       58.24464 1352.328       59.18606 97.98643 2.127547 98.38403 2.153198 -0.3975983     3.026999 0.05 
1 1 1 6   3  10 o 376.6672 4.000023  19828.83       420.9507 199.7258      158.7  19820.16       594.8425 19837.53       595.7870 376.4980 5.654946 376.6626 5.661450 -0.1645813     8.001902 0.64 
1 1 1 6   3  11 o 209.1043 4.817160  6113.014       281.4265 115.7235      129.4  0.000000       0.000000 6113.014       281.4265 ?        ?        209.1043 4.817160 ?              ?        0.29 
1 1 1 6   3  12 o 511.0018 6.179791  36542.09       882.2812 59.77347      -9.1   35994.04       1063.063 37755.16       1581.578 506.9427 7.505666 518.4437 10.91888 -11.50104      13.24979 0.37 
1 1 1 6   3  13 o 405.8233 4.298516  23034.87       487.3785 81.96357      75.1   22813.32       682.2595 23265.74       696.4750 403.6252 6.050070 407.5971 6.115946 -3.971832      8.602798 0.46 
1 1 1 6   3  14 o 232.9374 2.630323  7584.742       171.1824 128.3882      -165.9 7646.302       243.4137 7524.504       240.7848 233.8045 3.726329 231.9358 3.715784 1.868759       5.262374 0.45 
1 1 1 6   3  15 o 181.4144 2.511442  4601.341       127.2934 59.85188      74.3   4566.141       218.7476 4619.364       156.5249 180.5711 4.335950 181.7312 3.082783 -1.160156      5.320152 0.22 
1 1 1 6   3  16 o 96.85388 1.589662  1310.971       43.01626 35.89774      -4.3   1365.904       61.83556 1259.457       59.87992 98.84232 2.239157 94.91209 2.258130 3.930229       3.180090 0.08 
1 1 1 6   3  17 o 80.77695 1.558919  911.9003       35.18211 47.26429      39.5   921.4432       49.40955 902.0857       50.10783 81.15215 2.181192 80.29134 2.235883 0.8608170      3.123583 0.08 
1 1 1 6   3  18 o 248.2554 3.226674  8627.739       223.8023 107.2041      -58.5  8719.781       391.1326 8582.936       272.8895 249.0411 5.621371 247.4802 3.946712 1.560837       6.868505 0.51 
1 1 1 6   3  19 o 184.9765 2.241934  4785.331       115.8644 46.36155      -82.7  4815.846       164.6182 4755.373       163.1064 185.4583 3.177025 184.2914 3.167781 1.166870       4.486460 0.17 
1 1 1 6   3  20 o 231.9942 2.660123  7532.544       172.4208 58.03365      125.1  7671.627       247.8203 7402.052       240.0451 233.9022 3.792204 229.7679 3.739321 4.134338       5.325723 0.26 
1 1 1 6   3  21 o 128.5513 2.174745  2311.979       78.10806 59.58442      143.6  2342.473       94.85264 2247.740       137.6684 129.3522 2.624610 126.4842 3.900376 2.867958       4.701224 0.15 
1 1 1 6   3  22 o 84.11298 1.939984  989.7490       45.59025 77.27806      45.3   948.6036       55.69999 1073.263       79.35484 82.27763 2.425699 87.41725 3.254802 -5.139626      4.059279 0.13 
1 1 1 6   3  24 o 67.03850 1.977568  630.0930       36.99913 24.13035      111.0  678.9055       62.53457 603.8024       45.89389 69.38278 3.234855 65.55058 2.510562 3.832199       4.094779 0.04 
1 1 1 6   3  25 o 64.75641 1.804013  588.0878       32.60693 34.64712      68.7   640.8687       47.15244 539.7166       45.13971 67.48221 2.505294 61.89901 2.616041 5.583202       3.622177 0.07 
1 1 1 6   3  26 o 22.02400 3.089245  69.86024       18.48705 11.90154      -109.0 98.38721       26.97450 44.59232       25.38694 26.03893 3.821477 17.37608 4.975619 8.662842       6.273793 0.01 
1 1 1 6   3  27 o 21.71531 3.816832  69.35612       22.31207 28.58304      175.9  138.9512       53.31387 54.57862       24.56695 29.94585 6.554579 19.04806 4.656089 10.89779       8.040005 0.02 
1 1 1 6   3  28 o 68.42181 1.689574  658.3859       32.29853 41.75004      54.5   645.7429       44.87439 671.9756       46.52430 67.49870 2.383276 68.84126 2.422689 -1.342560      3.398445 0.11 
1 1 1 6   3  29 o 55.88805 2.265680  443.7430       35.30426 18.70187      -37.4  443.7430       35.30426 0.000000       0.000000 55.88805 2.265680 ?        ?        ?              ?        0.04 
1 1 1 6   3  30 o 29.59262 2.152486  125.1144       17.67483 30.15800      72.1   110.8235       22.27021 149.4356       29.05275 27.57656 2.935569 31.89877 3.307846 -4.322206      4.422602 0.04 
1 1 1 6   3  31 o 7.361640 3.192006  -0.7905152     12.13865 18.88305      -162.7 -12.51247      16.07591 14.75741       18.51450 7.172349 3.332335 11.19333 4.266976 -4.020979      5.414014 0.01 
1 1 1 6   3  32 o 22.42895 2.290352  72.88638       14.15107 7.116826      -167.8 77.62083       19.90969 68.05273       20.11721 22.77542 3.218457 21.16328 3.526329 1.612131       4.774250 0.01 
1 1 1 6   3  33 f 12.25782 3.959557  22.75628       15.44709 13.70573      -33.0  -30.49823      29.53456 42.80937       18.12354 8.945882 4.264657 16.47571 3.981830 -7.529830      5.834575 0.01 
1 1 1 6   4  0  o 253.4107 2.764824  8974.803       195.7507 131.9491      -98.5  9048.772       279.1368 8903.224       274.5859 254.3950 3.927333 252.3426 3.894725 2.052399       5.531078 0.79 
1 1 1 6   4  1  o 319.3441 3.410388  14256.16       304.2800 39.31188      -97.4  14153.63       427.1267 14361.80       433.5795 318.0839 4.806226 320.4112 4.843400 -2.327240      6.823366 0.46 
1 1 1 6   4  2  o 185.6621 2.462689  4817.028       127.7449 74.61712      -176.0 4785.766       155.7663 4881.244       223.2479 185.0426 3.012943 186.8298 4.276913 -1.787170      5.231616 0.48 
1 1 1 6   4  3  o 172.1230 4.058996  4142.183       195.1949 81.16155      17.7   4142.183       195.1949 0.000000       0.000000 172.1230 4.058996 ?        ?        ?              ?        0.42 
1 1 1 6   4  4  o 106.2981 2.091037  1578.748       62.10094 128.4120      178.6  1578.748       62.10094 0.000000       0.000000 106.2981 2.091037 ?        ?        ?              ?        0.34 
1 1 1 6   4  5  o 441.5370 4.633986  27253.52       571.6533 212.5761      -88.4  27192.50       806.3594 27315.16       810.5364 440.8872 6.546216 441.8786 6.565363 -0.9913940     9.271297 0.83 
1 1 1 6   4  6  o 219.9927 2.468880  6761.875       151.7466 110.7187      176.2  6761.347       214.3521 6762.407       214.8531 219.9664 3.487872 219.9835 3.495752 -0.1707458E-01 4.938171 0.30 
1 1 1 6   4  7  o 281.9704 3.062734  11109.27       241.2813 121.6379      141.4  11120.34       341.3250 11098.22       341.1216 282.0790 4.330983 281.7982 4.332715 0.2807312      6.126160 0.34 
1 1 1 6   4  8  f 205.2651 2.703143  5886.935       155.0226 129.4492      -81.2  5647.042       257.0989 6023.979       194.3211 201.0056 4.578058 207.6306 3.349792 -6.624985      5.672717 0.27 
1 1 1 6   4  9  o 210.4288 2.404223  6186.689       141.3484 115.2917      139.9  6250.394       201.2293 6124.644       198.5904 211.4930 3.405526 209.3550 3.395190 2.138077       4.808838 0.26 
1 1 1 6   4  10 o 296.6026 3.716667  12294.53       307.9921 155.5402      22.5   12487.43       382.6359 11939.57       519.0464 298.8881 4.582118 292.1724 6.358522 6.715698       7.837512 0.46 
1 1 1 6   4  11 o 125.5603 1.721176  2202.585       60.37935 236.1979      -53.7  2252.922       86.38689 2154.508       84.42547 126.9801 2.435014 124.1757 2.433470 2.804375       3.442539 0.35 
1 1 1 6   4  12 o 258.5552 2.859352  9342.548       206.5531 95.51878      -1.7   9322.321       291.0900 9363.061       293.1412 258.2227 4.034801 258.7853 4.054399 -0.5625610     5.719944 0.32 
1 1 1 6   4  13 o 158.1023 2.270874  3493.142       100.3095 80.13628      -178.1 3490.431       122.6924 3498.607       174.1995 158.0266 2.778925 158.1677 3.942016 -0.1411133     4.823060 0.20 
1 1 1 6   4  14 o 220.2165 2.910761  6780.339       179.0883 95.19264      81.7   6494.958       297.3458 6942.792       224.3434 215.3593 4.941824 222.7883 3.604210 -7.429001      6.116531 0.34 
1 1 1 6   4  15 o 49.49598 1.616866  342.7214       22.32912 51.98531      -97.9  321.4764       30.55136 367.0834       32.71593 47.89956 2.289536 51.19162 2.293261 -3.292061      3.240528 0.06 
1 1 1 6   4  16 o 97.00749 1.595114  1315.149       43.23224 75.09277      -36.6  1329.166       60.94638 1300.953       61.33471 97.50314 2.237270 96.46142 2.275841 1.041725       3.191368 0.16 
1 1 1 6   4  17 f 176.2802 2.146585  4344.719       105.7213 47.39474      97.6   4294.621       147.6189 4397.472       151.4807 175.1875 3.015978 177.2686 3.058544 -2.081070      4.295441 0.18 
1 1 1 6   4  18 o 145.5123 1.913407  2960.139       77.78894 69.12309      173.7  2926.105       108.7939 2995.740       111.2682 144.6192 2.692574 146.3275 2.721661 -1.708282      3.828498 0.22 
1 1 1 6   4  19 o 133.9207 2.139167  2508.084       80.03926 20.87102      109.2  2599.129       141.6365 2465.369       97.01492 136.1306 3.727500 132.7401 2.615927 3.390503       4.553826 0.06 
1 1 1 6   4  20 o 191.7556 2.313268  5144.056       123.9324 70.55183      -56.5  5310.647       179.4369 4992.099       171.3747 194.6904 3.298804 188.7693 3.249410 5.921082       4.630418 0.26 
1 1 1 6   4  21 o 150.2936 2.000437  3159.592       83.99939 102.2076      109.4  3178.627       118.8155 3140.571       118.7707 150.6478 2.822926 149.7411 2.838948 0.9067535      4.003565 0.29 
1 1 1 6   4  22 o 57.36365 1.858141  460.7868       29.74082 75.59473      -80.3  477.7261       41.82835 443.4672       42.29528 58.34640 2.572258 56.19769 2.701697 2.148708       3.730372 0.09 
1 1 1 6   4  23 o 79.31317 3.275529  885.1552       72.42725 44.25605      72.2   885.1552       72.42725 0.000000       0.000000 79.31317 3.275529 ?        ?        ?              ?        0.08 
1 1 1 6   4  24 o 62.51873 1.823478  547.8237       31.81685 51.69477      49.4   562.6409       44.93917 532.9316       45.05268 63.26049 2.547833 61.55255 2.625807 1.707943       3.658731 0.09 
1 1 1 6   4  25 o 53.54716 1.884966  402.4611       28.15612 59.68472      -119.3 427.2969       40.74161 379.7546       38.95592 55.04981 2.656780 51.88217 2.696732 3.167637       3.785610 0.10 
1 1 1 6   4  26 o 41.85233 2.075119  246.6650       24.18894 33.49187      40.7   249.6815       34.13064 243.6209       34.28654 41.94279 2.931015 41.41651 2.983037 0.5262871      4.182028 0.05 
1 1 1 6   4  27 o 57.03338 1.775779  457.3931       28.26177 34.92100      20.8   489.0054       40.38558 427.0548       39.56347 58.79754 2.463882 54.90504 2.586389 3.892494       3.572131 0.07 
1 1 1 6   4  28 o 38.55390 2.448547  211.5019       26.23843 21.75500      88.4   301.5448       56.14212 186.3381       29.67918 45.15791 4.510102 36.01896 2.975765 9.138950       5.403350 0.03 
1 1 1 6   4  29 o 24.71653 2.288334  87.41676       15.62282 20.93811      -104.5 86.68530       22.18257 88.13666       22.00648 24.28774 3.358799 24.51510 3.296430 -0.2273579     4.706164 0.02 
1 1 1 6   4  30 o 15.09586 3.394950  34.47833       13.97038 13.56798      58.8   29.69463       19.35870 39.67713       20.18115 14.02822 4.421970 15.98676 4.386501 -1.958533      6.228580 0.01 
1 1 1 6   4  31 o 22.25795 2.624474  72.31949       16.00726 27.44816      -154.3 70.02440       19.62221 76.88533       27.67636 21.61069 3.358934 22.04393 4.640757 -0.4332314     5.728793 0.03 
1 1 1 6   4  32 o 17.10210 2.968355  43.83118       13.66913 7.969575      125.6  42.06758       19.19369 45.64618       19.47145 16.30263 4.191019 17.00391 4.138333 -0.7012844     5.889860 0.01 
1 1 1 6   5  1  o 319.9609 3.417065  14311.08       305.4646 231.2231      64.3   14365.23       433.6891 14257.77       430.3151 320.4548 4.843964 319.2558 4.824330 1.199036       6.836530 0.91 
1 1 1 6   5  2  o 74.33149 1.791286  771.9730       37.20048 79.11170      62.1   795.3984       55.01448 752.2387       50.49450 75.39812 2.615555 73.32803 2.468213 2.070084       3.596276 0.20 
1 1 1 6   5  3  o 336.8116 4.142104  15860.02       389.7794 86.61934      -149.0 15702.49       472.7543 16194.43       688.7994 335.0693 5.049984 340.0623 7.249757 -4.993011      8.835232 0.64 
1 1 1 6   5  4  o 171.3559 2.017271  4102.467       96.57710 131.8600      45.6   4118.589       136.8703 4086.480       136.2928 171.6793 2.853517 171.0087 2.852619 0.6705475      4.034848 0.45 
1 1 1 6   5  5  o 676.3845 7.012036  64003.20       1325.100 407.4575      -157.9 63140.06       1846.478 64919.73       1902.736 671.3331 9.844539 680.6964 10.00493 -9.363281      14.03615 0.94 
1 1 1 6   5  6  o 263.0421 3.328549  9668.360       244.6195 86.63097      44.0   9525.684       418.2861 9742.520       301.5647 261.0221 5.735686 264.0302 4.088049 -3.008087      7.043454 0.25 
1 1 1 6   5  7  o 544.2619 5.673541  41412.88       862.7261 43.59239      -44.9  40994.11       1206.659 41850.81       1233.957 541.2969 7.978809 546.9134 8.075525 -5.616516      11.35233 0.24 
1 1 1 6   5  8  o 336.6643 4.157106  15840.42       391.0200 59.65551      59.8   15866.95       479.3629 15787.66       675.9619 336.9089 5.092618 335.9548 7.201626 0.9541321      8.820328 0.21 
1 1 1 6   5  9  o 470.2045 4.932730  30906.46       648.0148 110.8563      43.3   30396.58       900.0201 31455.31       933.7742 466.1574 6.910490 474.1934 7.048156 -8.036011      9.870733 0.50 
1 1 1 6   5  10 o 180.5414 2.466878  4554.279       124.4330 83.73864      -91.5  4659.717       217.9070 4503.261       151.5767 182.5837 4.271675 179.5186 3.022122 3.065125       5.232631 0.18 
1 1 1 6   5  11 o 591.1547 6.159322  48892.29       1017.290 125.6453      -64.7  48445.83       1424.216 49357.32       1453.564 588.0135 8.669175 593.4995 8.766031 -5.485901      12.32874 0.68 
1 1 1 6   5  12 o 257.9509 2.857904  9299.327       205.9660 67.07914      56.5   9190.647       287.5062 9413.906       295.2062 256.3827 4.013726 259.4746 4.072113 -3.091919      5.717700 0.25 
1 1 1 6   5  13 o 102.2083 1.856563  1459.723       53.01599 34.05750      -5.5   1367.741       88.72549 1510.802       66.11727 98.85685 3.216691 103.9741 2.276034 -5.117287      3.940487 0.06 
1 1 1 6   5  14 o 84.42981 1.731039  996.1294       40.83321 64.33311      167.7  1020.968       50.34342 948.3669       69.81030 85.46917 2.108252 82.29651 3.041410 3.172661       3.700662 0.10 
1 1 1 6   5  15 o 64.24917 1.517842  576.8520       27.24614 71.88326      -43.2  588.7509       37.93481 564.1734       39.15802 64.86458 2.095994 63.48860 2.210943 1.375977       3.046548 0.10 
1 1 1 6   5  16 o 196.2711 2.311504  5386.304       126.7541 19.07105      -2.6   5393.243       178.9154 5379.312       179.6012 196.3085 3.262105 196.0529 3.278876 0.2555237      4.625187 0.08 
1 1 1 6   5  17 o 68.28365 1.546561  651.6509       29.50492 49.35064      81.6   674.7759       41.38201 627.7401       42.07925 69.43739 2.135620 66.96410 2.252338 2.473282       3.103853 0.08 
1 1 1 6   5  18 o 138.4733 1.875943  2680.651       72.57657 68.23705      175.5  2625.795       99.86176 2742.063       105.6611 137.0009 2.608944 139.9939 2.701441 -2.992935      3.755579 0.20 
1 1 1 6   5  19 o 141.4366 1.900097  2796.945       75.08414 69.07975      -174.8 2819.877       106.3735 2774.174       105.9976 141.9537 2.682106 140.7975 2.694575 1.156204       3.801898 0.19 
1 1 1 6   5  20 o 172.8915 2.489563  4182.988       120.2563 77.89462      -21.5  4197.564       207.8733 4175.655       147.4312 172.8930 4.303388 172.6636 3.056172 0.2293549      5.278195 0.27 
1 1 1 6   5  21 o 126.7651 1.845395  2247.417       65.35816 34.37751      41.2   2217.272       90.84054 2279.768       94.10676 125.8421 2.583705 127.5969 2.639793 -1.754822      3.693784 0.09 
1 1 1 6   5  22 o 71.76681 1.986027  721.2243       39.78341 58.63449      -40.5  739.4436       66.33424 710.9897       49.71722 72.51937 3.282466 71.20502 2.503003 1.314346       4.127906 0.09 
1 1 1 6   5  23 o 30.55445 2.619628  131.8588       22.14714 51.77862      173.4  155.4238       31.28914 108.1983       31.35252 33.07363 3.436133 27.38449 4.234339 5.689144       5.453131 0.04 
1 1 1 6   5  24 o 42.32066 2.278148  251.9405       26.83746 36.28052      -43.4  249.0441       34.35475 256.4754       42.98822 41.97807 2.947973 42.47254 3.658299 -0.4944763     4.698265 0.04 
1 1 1 6   5  25 o 57.44160 1.830428  463.0059       29.33833 19.54730      -107.1 476.5462       41.74613 449.7920       41.23982 58.14962 2.575952 56.48177 2.620493 1.667854       3.674576 0.04 
1 1 1 6   5  26 o 25.06745 2.758300  89.72926       18.99914 22.53031      104.0  87.99698       27.26337 91.36477       26.49097 24.50198 4.129261 25.03236 3.916036 -0.5303802     5.690881 0.02 
1 1 1 6   5  27 f 47.24400 2.611510  316.6893       34.33652 9.379987      -139.2 316.6893       34.33652 0.000000       0.000000 47.24400 2.611510 ?        ?        ?              ?        0.02 
1 1 1 6   5  28 o 45.24526 1.811460  288.8137       22.85250 20.15048      -27.7  287.1115       31.90767 290.6064       32.74525 44.89455 2.554385 45.14975 2.606951 -0.2551994     3.649805 0.04 
1 1 1 6   5  29 o 7.276586 3.367085  -12.30437      16.16333 24.92120      -130.8 59.88882       40.39142 -26.06917      17.63705 19.48952 6.410095 6.614579 3.190236 12.87494       7.160092 0.01 
1 1 1 6   5  30 o 39.03194 1.788761  216.0308       19.45482 25.70776      29.5   240.7483       27.90709 192.6609       27.13567 40.94794 2.450547 36.51781 2.678281 4.430130       3.630203 0.04 
1 1 1 6   5  31 o 20.29135 2.538651  60.13000       14.07806 36.36456      155.3  72.90529       20.23308 48.14078       19.60073 22.02693 3.396810 17.56108 4.073958 4.465849       5.304286 0.03 
1 1 1 6   5  32 o 31.96772 2.716898  149.4733       24.03620 21.54969      -29.3  74.78464       34.66114 218.6629       33.36079 20.91274 5.752857 38.43306 3.134036 -17.52032      6.551148 0.03 
1 1 1 6   6  0  o 434.4525 4.558161  26399.49       553.2772 144.8927      111.9  26296.26       779.2939 26504.42       785.6491 433.3396 6.436683 435.0469 6.463708 -1.707336      9.121974 0.89 
1 1 1 6   6  1  f 261.3669 3.289184  9548.510       240.1871 114.0661      0.1    9487.489       414.3930 9579.380       294.7469 260.3787 5.696344 261.7508 4.030421 -1.372131      6.978010 0.71 
1 1 1 6   6  2  o 349.4804 5.263668  17084.55       513.9514 187.9184      134.4  0.000000       0.000000 17084.55       513.9514 ?        ?        349.4804 5.263668 ?              ?        0.86 
1 1 1 6   6  3  o 549.4994 5.726305  42235.66       879.1289 132.4749      -50.8  41971.84       1235.727 42506.02       1250.965 547.4286 8.079492 550.8928 8.127696 -3.464111      11.46026 0.84 
1 1 1 6   6  4  o 416.6241 5.060625  24267.64       589.0598 107.7168      40.2   24154.10       717.8450 24501.71       1030.707 415.5642 6.182751 418.2779 8.819812 -2.713745      10.77105 0.59 
1 1 1 6   6  5  o 287.5352 3.117283  11552.50       250.4252 224.8526      35.2   11537.45       353.7224 11567.63       354.5887 287.3104 4.406567 287.6857 4.411595 -0.3753357     6.235384 0.64 
1 1 1 6   6  6  o 553.8145 11.56645  42987.80       1789.679 112.4512      30.7   42987.80       1789.679 0.000000       0.000000 553.8145 11.56645 ?        ?        ?              ?        0.56 
1 1 1 6   6  7  o 355.6712 4.371313  17680.16       434.3816 111.5779      178.3  17722.55       532.8199 17596.16       750.0863 356.0546 5.356154 354.6556 7.569960 1.398956       9.273224 0.40 
1 1 1 6   6  8  o 217.1172 2.458149  6586.272       149.1122 54.55761      -58.3  6474.157       207.3018 6706.468       214.6428 215.2444 3.447152 219.0709 3.506879 -3.826538      4.917424 0.13 
1 1 1 6   6  9  o 444.1607 4.669495  27576.71       579.4565 136.2623      -64.7  27176.08       806.4803 28004.25       833.1192 440.7845 6.548724 447.4402 6.664404 -6.655762      9.343451 0.57 
1 1 1 6   6  10 o 98.31239 1.542588  1350.310       42.37102 17.32244      48.0   1396.218       60.20432 1305.254       59.64297 99.96570 2.155588 96.65406 2.208658 3.311638       3.086216 0.02 
1 1 1 6   6  11 o 255.3247 3.259951  9111.155       232.5491 39.46526      -143.6 9031.065       397.2046 9152.925       286.8504 254.0822 5.595375 255.8779 4.012471 -1.795654      6.885358 0.13 
1 1 1 6   6  12 o 195.8512 2.644025  5360.748       144.6780 104.4456      -123.3 5339.577       249.9495 5371.416       177.4213 195.3777 4.578957 196.0242 3.239554 -0.6465302     5.609060 0.30 
1 1 1 6   6  13 o 48.12850 1.616922  324.0221       21.71127 33.74045      -8.7   333.8711       29.77434 312.8387       31.72737 48.82844 2.188080 47.24929 2.411385 1.579155       3.256144 0.03 
1 1 1 6   6  14 o 90.98261 1.542665  1156.709       39.21399 25.99370      79.3   1122.007       53.81608 1195.992       57.25768 89.59517 2.149892 92.50031 2.215541 -2.905136      3.087176 0.04 
1 1 1 6   6  15 o 149.3682 1.913996  3118.525       79.87484 126.8987      136.4  3092.815       111.5412 3145.586       114.4345 148.7095 2.684637 149.9699 2.731129 -1.260315      3.829666 0.40 
1 1 1 6   6  16 o 341.1901 4.241712  16313.93       404.3416 135.5500      -152.7 16132.69       489.6563 16702.41       716.9016 339.0279 5.169458 344.0854 7.457315 -5.057465      9.073855 0.72 
1 1 1 6   6  17 o 144.2888 2.193754  2911.150       88.43645 109.5544      -12.7  2948.649       108.2601 2835.934       153.3237 145.1815 2.668986 142.2169 3.862331 2.964630       4.694794 0.35 
1 1 1 6   6  18 o 110.1981 1.958953  1697.847       60.31270 11.10615      -110.9 1673.870       101.6245 1710.884       74.93709 109.2788 3.332419 110.5953 2.425210 -1.316505      4.121488 0.03 
1 1 1 6   6  19 o 74.63564 1.626872  778.6894       33.92427 57.42776      59.4   786.8575       47.65615 770.2982       48.30270 74.96751 2.277924 74.16959 2.333864 0.7979202      3.261266 0.09 
1 1 1 6   6  20 o 105.2207 1.722883  1547.972       50.64866 9.797835      -140.0 1585.632       71.42239 1509.876       71.83546 106.4491 2.401493 103.8696 2.475366 2.579506       3.448856 0.02 
1 1 1 6   6  21 o 86.44530 2.429645  1046.908       58.62247 15.72185      -97.0  0.000000       0.000000 1046.908       58.62247 ?        ?        86.44530 2.429645 ?              ?        0.03 
1 1 1 6   6  22 o 116.7544 1.817938  1907.041       59.30119 49.93456      -148.4 1873.646       82.54083 1942.666       85.25405 115.6457 2.554632 117.7516 2.591417 -2.105873      3.638899 0.13 
1 1 1 6   6  23 o 64.31152 1.785991  579.3163       32.05961 36.96163      -26.7  557.5094       44.37629 603.1242       46.36750 63.00388 2.526121 65.53308 2.537252 -2.529198      3.580354 0.06 
1 1 1 6   6  24 o 42.95817 2.508783  260.0261       29.97958 35.62015      -105.0 251.7906       34.19136 287.4129       62.35050 42.20568 2.917531 44.60479 5.094447 -2.399105      5.870722 0.05 
1 1 1 6   6  25 o 50.40828 2.034834  357.1635       28.59882 37.12864      108.5  339.0789       36.05112 387.8641       46.97185 49.00875 2.642674 52.29502 3.230666 -3.286266      4.173839 0.06 
1 1 1 6   6  26 o 53.98154 1.812266  409.4648       27.29367 22.83533      -53.2  393.2040       37.77097 427.2341       39.48417 52.74099 2.571044 54.97928 2.577650 -2.238293      3.640680 0.04 
1 1 1 6   6  27 o 19.19503 3.203127  53.83609       16.57309 18.23775      -37.8  66.32881       23.43088 41.32840       23.44491 21.10543 4.121512 16.61638 4.788878 4.489054       6.318244 0.01 
1 1 1 6   6  28 o 10.31128 3.823611  12.38136       14.64493 18.80767      55.2   8.486524       20.20700 16.69061       21.25483 10.73714 4.344141 12.11780 4.582904 -1.380660      6.314631 0.01 
1 1 1 6   6  29 o 49.44989 2.410646  349.0511       33.20466 9.763580      151.5  349.0511       33.20466 0.000000       0.000000 49.44989 2.410646 ?        ?        ?              ?        0.02 
1 1 1 6   6  30 o 23.46819 6.065154  91.95302       40.05339 14.58101      -146.2 91.95302       40.05339 0.000000       0.000000 23.46819 6.065154 ?        ?        ?              ?        0.01 
1 1 1 6   6  31 o 7.122990 3.138975  -2.415392      12.16193 12.66072      124.2  -0.7225063     16.90553 -4.231400      17.50950 8.626876 3.753551 8.368254 3.722924 0.2586222      5.286710 0.00 
1 1 1 6   6  32 o 16.53065 4.490004  43.99515       21.26957 35.74338      25.5   18.44980       29.96543 69.93395       30.19532 13.03754 5.284561 20.46025 5.255009 -7.422713      7.452631 0.02 
1 1 1 6   7  0  o 434.1985 5.267016  26373.80       638.9454 30.72033      83.1   25208.30       1052.160 27054.71       804.2151 423.9430 8.883082 439.5980 6.547955 -15.65503      11.03562 0.39 
1 1 1 6   7  1  o 574.0533 6.895772  46134.77       1105.977 94.88219      87.0   46940.92       1949.254 45752.04       1343.097 577.7537 12.07577 571.3645 8.413627 6.389160       14.71779 0.81 
1 1 1 6   7  3  o 236.5300 2.612671  7817.207       172.6561 96.72752      -76.6  7889.083       246.2005 7747.651       242.1938 237.5876 3.708979 235.4491 3.681759 2.138504       5.226076 0.37 
1 1 1 6   7  4  o 494.3728 5.169499  34167.85       714.0256 138.0891      -23.8  34338.80       1014.753 34000.21       1004.888 495.4191 7.331233 492.9741 7.295967 2.444946       10.34302 0.68 
1 1 1 6   7  5  o 179.9754 2.100590  4525.388       105.6246 159.6869      71.2   4428.836       146.2779 4630.574       152.6791 178.0355 2.940772 182.0444 3.001868 -4.008850      4.202303 0.31 
1 1 1 6   7  6  o 144.9780 3.659658  2939.059       148.1175 66.85968      -98.9  2939.059       148.1175 0.000000       0.000000 144.9780 3.659658 ?        ?        ?              ?        0.10 
1 1 1 6   7  7  o 102.4899 2.098319  1467.553       60.08464 80.93237      162.1  1467.553       60.08464 0.000000       0.000000 102.4899 2.098319 ?        ?        ?              ?        0.09 
1 1 1 6   7  8  o 167.3513 2.014909  3912.818       94.20965 81.25820      -111.7 3861.505       130.9623 3967.849       135.6252 166.2411 2.819661 168.5138 2.880673 -2.272720      4.030976 0.16 
1 1 1 6   7  9  o 526.3531 5.498684  38740.03       808.6244 54.57367      4.6    38139.30       1123.838 39384.88       1164.374 522.0103 7.705733 530.4457 7.856708 -8.435425      11.00482 0.34 
1 1 1 6   7  10 o 285.0309 3.593542  11354.90       286.1710 58.70450      -22.6  11399.12       498.3004 11333.13       349.5649 285.4403 6.248346 284.7222 4.394360 0.7181396      7.638863 0.21 
1 1 1 6   7  11 o 224.6941 3.600071  7057.618       226.0027 189.9007      158.7  0.000000       0.000000 7057.618       226.0027 ?        ?        224.6941 3.600071 ?              ?        0.52 
1 1 1 6   7  12 o 182.9206 2.500509  4676.301       127.7914 106.1056      -37.6  4590.967       215.6818 4722.465       158.6347 181.1659 4.261143 183.7994 3.089180 -2.633453      5.263114 0.31 
1 1 1 6   7  13 o 133.4118 1.778125  2487.179       66.27770 75.47579      -43.5  2427.634       91.30897 2553.490       96.35620 131.7854 2.479908 135.1558 2.551726 -3.370483      3.558265 0.18 
1 1 1 6   7  14 o 272.9822 3.006415  10422.90       229.2947 116.1902      115.7  10218.60       317.3142 10646.17       331.7080 270.1333 4.204366 275.7105 4.306176 -5.577179      6.018292 0.57 
1 1 1 6   7  15 o 250.8853 2.802492  8804.537       196.4402 93.33169      89.7   8588.254       270.5531 9045.682       285.6804 247.6294 3.910565 254.1193 4.023759 -6.489883      5.610985 0.48 
1 1 1 6   7  16 o 347.6417 4.323551  16941.79       419.9362 128.4958      -92.2  17139.66       519.4999 16568.73       713.3203 349.3526 5.322440 342.6194 7.451809 6.733124       9.157392 0.70 
1 1 1 6   7  17 o 128.8969 2.045047  2322.969       73.64727 7.870943      -78.1  2250.700       88.43974 2486.456       133.0177 126.8491 2.495453 133.1887 3.577873 -6.339607      4.362163 0.02 
1 1 1 6   7  18 o 114.3429 1.715267  1827.665       54.79637 76.70917      86.6   1817.130       76.37708 1838.840       78.66090 113.9756 2.398503 114.6508 2.455676 -0.6751328     3.432661 0.18 
1 1 1 6   7  19 o 144.4941 1.925542  2919.493       77.73450 17.34629      27.7   2906.287       108.4833 2933.429       111.4428 144.0992 2.694577 144.7642 2.755371 -0.6649780     3.853935 0.05 
1 1 1 6   7  20 o 80.22537 1.927794  900.1406       43.20989 80.41100      -128.5 898.1413       72.36758 901.2482       53.86592 79.98579 3.245062 80.21280 2.406307 -0.2270126     4.039893 0.13 
1 1 1 6   7  21 o 86.49413 1.709736  1046.217       41.31678 15.13349      -20.2  1081.007       58.04762 1010.493       58.82158 87.84544 2.367284 84.91800 2.481946 2.927444       3.429882 0.03 
1 1 1 6   7  22 o 51.63025 1.908503  373.5283       27.48273 59.89134      -102.3 365.3458       38.30136 382.2122       39.45730 50.98207 2.698581 52.14655 2.717642 -1.164478      3.829872 0.07 
1 1 1 6   7  23 o 29.30637 2.689171  121.5399       21.77344 50.93617      130.1  120.5236       30.44518 122.6038       31.15155 28.98680 3.854771 29.22869 3.912897 -0.2418995     5.492724 0.04 
1 1 1 6   7  24 o 19.41351 3.730356  55.04956       19.49818 35.51146      89.8   78.49156       26.83207 28.82042       28.38239 23.15612 4.305858 15.13182 5.363030 8.024305       6.877682 0.02 
1 1 1 6   7  25 o 78.49696 1.728585  863.7875       37.91005 2.199852      -133.1 874.8096       52.62553 851.8976       54.65804 78.83476 2.392052 77.76247 2.519107 1.072289       3.473876 0.01 
1 1 1 6   7  26 o 58.02226 1.898543  473.4416       30.73554 39.33141      -3.2   499.9852       40.09279 435.6071       47.86626 59.50701 2.416527 55.34185 3.108235 4.165165       3.937096 0.08 
1 1 1 6   7  27 o 43.05385 1.864684  261.3430       22.37675 10.54636      -165.9 241.6022       31.67856 281.0016       31.61256 41.16264 2.770694 44.47094 2.555080 -3.308296      3.768976 0.02 
1 1 1 6   7  28 o 40.17395 2.068646  228.7423       23.14071 32.02691      -134.2 260.2948       36.48946 207.5158       29.92889 42.49650 3.094495 38.01701 2.838228 4.479488       4.198981 0.05 
1 1 1 6   7  29 o 34.33524 1.878204  167.2338       17.94884 28.54302      100.9  166.3480       25.07591 168.1645       25.70268 33.98554 2.662130 34.15080 2.716171 -0.1652641     3.803225 0.04 
1 1 1 6   7  30 o 27.88961 2.074403  111.2787       16.04816 47.49799      -38.6  116.2043       22.35466 106.0408       23.05246 28.20510 2.877051 26.82249 3.135223 1.382605       4.255237 0.05 
1 1 1 6   7  31 o 10.97421 3.925088  16.33888       15.23572 29.48409      69.8   -42.66314      28.97497 38.88662       17.91187 8.246360 4.003864 15.74197 4.049575 -7.495607      5.694733 0.01 
1 1 1 6   7  32 o 24.68688 5.296396  101.5016       35.43610 17.27806      -168.1 101.5016       35.43610 0.000000       0.000000 24.68688 5.296396 ?        ?        ?              ?        0.02 
1 1 1 6   8  0  o 301.6300 3.237571  12715.01       272.8379 115.5901      -26.9  12972.96       393.7711 12476.82       378.3905 304.6059 4.626948 298.7297 4.533681 5.876251       6.477879 0.65 
1 1 1 6   8  1  o 67.62563 2.347799  639.7562       44.29185 91.45449      -91.1  0.000000       0.000000 639.7562       44.29185 ?        ?        67.62563 2.347799 ?              ?        0.12 
1 1 1 6   8  2  o 552.5912 6.642134  42717.94       1025.469 95.83428      108.0  43064.19       1790.613 42548.96       1250.921 554.0212 11.56817 551.3020 8.121374 2.719238       14.13433 0.65 
1 1 1 6   8  3  o 362.8970 3.845901  18404.80       389.9351 293.3658      -105.7 18497.51       554.1033 18313.85       548.8373 363.7323 5.452530 361.9235 5.427702 1.808807       7.693506 0.81 
1 1 1 6   8  4  o 625.7964 7.505699  54788.29       1312.306 171.2818      -173.1 55489.34       1628.791 53491.26       2215.487 629.5451 9.260354 617.4680 12.84233 12.07715       15.83287 0.77 
1 1 1 6   8  5  o 530.5281 7.824496  39380.39       1159.780 25.64979      50.7   39380.39       1159.780 0.000000       0.000000 530.5281 7.824496 ?        ?        ?              ?        0.15 
1 1 1 6   8  6  o 324.3383 4.017342  14701.57       364.0389 323.3004      -151.9 15243.38       654.6348 14459.01       438.0106 330.1104 7.097885 321.6189 4.874525 8.491577       8.610515 0.75 
1 1 1 6   8  7  o 526.8813 6.347736  38824.25       934.4209 277.0435      69.1   38464.64       1133.132 39588.50       1651.899 524.2903 7.735670 531.4131 11.12604 -7.122803      13.55099 0.84 
1 1 1 6   8  8  o 183.3301 3.028750  4696.487       155.1344 120.7593      62.6   4696.487       155.1344 0.000000       0.000000 183.3301 3.028750 ?        ?        ?              ?        0.26 
1 1 1 6   8  9  o 254.2407 3.256844  9033.113       231.3411 122.5400      -101.5 8721.691       387.4475 9205.655       288.3927 249.7285 5.553081 256.6315 4.022198 -6.903046      6.856732 0.38 
1 1 1 6   8  10 o 176.0834 2.104285  4332.161       103.5223 40.91579      -65.0  4302.037       144.8884 4363.578       147.9652 175.4530 2.955711 176.7025 2.997134 -1.249481      4.209399 0.10 
1 1 1 6   8  11 f 188.8166 2.217008  4981.891       116.9549 92.29862      105.3  4958.109       163.9633 5006.525       166.8734 188.3374 3.116014 189.2532 3.155972 -0.9158325     4.435054 0.27 
1 1 1 6   8  12 f 97.26597 1.547668  1321.876       42.05809 56.83364      -119.8 1303.736       58.02987 1341.948       61.04267 96.58720 2.150409 97.99099 2.229649 -1.403793      3.097676 0.10 
1 1 1 6   8  13 o 155.0262 1.950688  3358.795       84.48970 71.49289      64.1   3235.153       115.6745 3500.194       123.7020 152.1141 2.721806 158.2186 2.798391 -6.104462      3.903744 0.21 
1 1 1 6   8  14 o 184.9696 2.207734  4783.083       114.0927 94.17356      -17.0  4593.897       155.3815 5004.420       168.0671 181.2112 3.069046 189.1246 3.180708 -7.913361      4.419949 0.38 
1 1 1 6   8  15 o 40.49371 1.993670  229.7795       22.48612 19.67259      162.0  219.1660       25.98309 261.4407       44.87725 39.51918 2.364079 43.04322 3.769748 -3.524048      4.449705 0.02 
1 1 1 6   8  16 o 123.0022 1.733580  2114.783       59.57545 72.19633      109.9  2058.214       81.98414 2178.077       86.72002 121.3116 2.418893 124.7898 2.487307 -3.478249      3.469544 0.20 
1 1 1 6   8  17 o 66.58100 1.814582  620.1805       33.72350 16.30402      -65.9  607.6729       55.12036 627.6633       42.63399 65.82090 3.005279 66.95340 2.282485 -1.132500      3.773783 0.03 
1 1 1 6   8  18 o 193.8642 2.649741  5259.261       143.5198 44.10030      -20.6  5187.902       173.8162 5412.146       254.4174 192.4635 3.232444 196.3129 4.638602 -3.849380      5.653789 0.18 
1 1 1 6   8  19 o 67.69032 1.920438  641.2574       36.28260 60.42190      66.8   671.0756       60.08260 624.1423       45.51961 69.14571 3.118110 66.74164 2.445263 2.404076       3.962565 0.09 
1 1 1 6   8  20 o 81.33564 1.662357  925.0084       37.77600 65.82587      -131.5 924.4742       52.26810 925.5926       54.65871 81.24490 2.304990 81.28435 2.409469 -0.3945160E-01 3.334444 0.11 
1 1 1 6   8  21 o 202.7006 2.415659  5753.012       136.8049 78.03766      32.9   5737.158       191.7971 5769.431       195.1902 202.1935 3.395189 202.7475 3.445813 -0.5540466     4.837451 0.33 
1 1 1 6   8  22 o 126.0575 1.855573  2223.768       65.35181 40.78750      93.1   2240.819       91.65430 2206.135       93.20812 126.4327 2.594672 125.4394 2.659554 0.9933167      3.715582 0.12 
1 1 1 6   8  23 o 63.10481 1.746827  557.9371       30.76842 14.43146      -96.7  597.2158       43.60413 518.9847       43.42267 65.20677 2.397531 60.75549 2.563879 4.451283       3.510218 0.03 
1 1 1 6   8  24 o 57.97237 2.176373  472.3188       35.18790 7.419784      -127.0 450.5030       61.70511 482.8322       42.83556 56.22713 3.953128 58.53552 2.625918 -2.308384      4.745805 0.01 
1 1 1 6   8  25 o 52.98648 2.179272  395.2297       32.19286 10.45250      14.2   386.7065       36.37177 426.0585       69.17384 52.34890 2.494003 54.31984 4.601227 -1.970940      5.233673 0.02 
1 1 1 6   8  26 o 36.98817 2.016970  193.0099       20.76475 23.31609      -156.8 220.3725       29.97913 167.7775       28.78861 39.37369 2.742364 34.25795 3.039306 5.115746       4.093647 0.03 
1 1 1 6   8  27 o 11.70783 4.129110  17.80026       16.80770 33.88005      -156.8 32.40795       23.61277 2.797740       23.92976 14.99176 4.899428 10.80856 4.579022 4.183203       6.706105 0.02 
1 1 1 6   8  28 o 25.98007 2.354145  96.57948       16.90244 36.81037      11.7   107.1696       23.60538 85.43664       24.21356 27.12797 3.174417 23.99152 3.733782 3.136452       4.900821 0.04 
1 1 1 6   8  29 o 12.55430 3.560014  23.72023       13.05909 6.854722      -97.6  22.22159       18.11079 25.34335       18.84793 12.53887 4.294007 13.18763 4.380448 -0.6487617     6.134071 0.00 
1 1 1 6   8  30 o 12.20362 3.545490  22.53656       12.80347 8.447268      5.4    36.36325       18.04866 8.530164       18.16558 15.28037 4.130045 10.17407 4.117948 5.106302       5.832218 0.00 
1 1 1 6   8  31 o 26.78438 2.401924  104.0408       17.78365 24.00011      78.6   117.0276       32.75785 98.61391       21.17583 27.29695 4.448311 25.81380 2.991461 1.483149       5.360626 0.03 
1 1 1 6   8  32 o 23.58849 2.777498  82.23408       17.95433 29.03664      -81.1  51.08501       32.11940 96.39053       21.65321 17.36394 5.716404 25.38898 3.117966 -8.025034      6.511450 0.03 
1 1 1 6   9  0  o 236.6925 2.611575  7827.945       172.7022 98.16329      48.8   7962.307       248.4030 7702.231       240.2753 238.6873 3.724917 234.7586 3.663337 3.928757       5.224465 0.36 
1 1 1 6   9  1  o 353.9287 3.756835  17506.52       371.4913 23.89844      150.8  17537.90       526.3219 17475.36       524.4193 354.1690 5.319000 353.5375 5.309240 0.6315613      7.515304 0.13 
1 1 1 6   9  2  o 516.7913 5.389881  37339.50       778.2250 100.0724      0.2    37626.83       1109.137 37060.88       1092.211 518.5590 7.655547 514.6509 7.595964 3.908081       10.78453 0.58 
1 1 1 6   9  3  o 46.74578 1.646742  305.6579       21.47335 149.4166      99.8   228.5935       25.52007 492.5168       39.73853 40.38559 2.270898 59.32407 2.402533 -18.93848      3.305926 0.08 
1 1 1 6   9  4  o 424.7182 4.466466  25212.26       529.9998 239.5830      -79.2  25347.07       753.2951 25080.11       745.8266 425.7387 6.333025 423.4929 6.303488 2.245819       8.935389 0.74 
1 1 1 6   9  5  o 344.1884 3.667484  16555.12       352.6754 248.4426      85.7   16557.88       498.3134 16552.34       499.2045 344.1544 5.182489 344.0963 5.192634 0.5813599E-01  7.336324 0.70 
1 1 1 6   9  6  o 274.4949 3.469545  10529.30       266.0833 124.5919      -14.9  9976.377       436.8751 10855.37       335.4877 267.1050 5.854156 278.6866 4.308734 -11.58154      7.268861 0.37 
1 1 1 6   9  7  o 201.8276 3.287401  5692.301       185.3720 222.0536      2.2    0.000000       0.000000 5692.301       185.3720 ?        ?        201.8276 3.287401 ?              ?        0.48 
1 1 1 6   9  8  o 242.6153 3.812061  8226.940       258.3979 75.95882      -172.1 8238.532       367.5684 8215.615       363.3281 242.7231 5.420211 242.3878 5.365094 0.3352966      7.626462 0.24 
1 1 1 6   9  9  o 265.5228 2.922667  9852.351       216.8163 167.4179      -137.2 9493.776       294.7253 10275.30       320.0923 260.6035 4.047867 271.1095 4.225905 -10.50598      5.851795 0.52 
1 1 1 6   9  10 o 249.6471 2.771646  8710.007       193.3193 123.9975      -10.7  8340.755       261.0273 9158.593       287.7050 244.2510 3.825064 255.9348 4.023530 -11.68379      5.551568 0.43 
1 1 1 6   9  11 o 114.1548 1.639220  1820.774       52.28081 197.0784      108.9  1836.306       72.98812 1804.408       74.92227 114.6299 2.278995 113.6284 2.360008 1.001556       3.280770 0.37 
1 1 1 6   9  12 o 92.58363 1.530461  1197.711       39.58835 114.9881      -111.7 1208.370       54.77073 1186.051       57.28674 92.98479 2.108268 92.11969 2.225824 0.8651047      3.065793 0.19 
1 1 1 6   9  13 o 69.13627 1.464861  667.9135       28.29523 56.72857      72.4   653.4451       38.51625 684.8763       41.70467 68.34455 2.019323 69.96459 2.136016 -1.620041      2.939427 0.09 
1 1 1 6   9  14 o 212.9098 2.833155  6341.135       168.5299 41.40014      -60.4  6415.667       207.5894 6197.042       288.6398 214.0841 3.470642 210.1880 4.915157 3.896088       6.016986 0.21 
1 1 1 6   9  15 o 68.05916 1.738855  647.8631       33.03732 34.95667      -18.7  640.3291       53.12140 652.6151       42.18896 67.59460 2.819038 68.28271 2.214379 -0.6881180     3.584752 0.06 
1 1 1 6   9  16 o 145.5120 1.890900  2960.094       76.87379 33.51596      99.4   2942.364       107.3079 2978.785       110.1809 145.0231 2.648400 145.9135 2.702715 -0.8903351     3.784004 0.12 
1 1 1 6   9  17 o 119.7028 1.724655  2003.037       57.67894 72.77699      -74.3  1968.869       79.53434 2040.943       83.77116 118.6391 2.399473 120.7855 2.482384 -2.146347      3.452492 0.20 
1 1 1 6   9  18 o 154.4566 2.303355  3337.315       99.39815 58.93472      5.7    3175.864       164.3225 3430.478       124.8244 150.4271 3.913172 156.5395 2.854070 -6.112366      4.843411 0.20 
1 1 1 6   9  19 o 137.0472 2.128500  2627.344       81.49946 38.81372      -113.0 2611.252       99.45485 2660.240       142.1997 136.5802 2.606318 137.6628 3.700542 -1.082626      4.526247 0.12 
1 1 1 6   9  20 o 112.7551 1.751523  1778.015       55.17760 14.93529      133.6  1765.788       76.11330 1791.559       80.10548 112.3094 2.425680 113.1150 2.534727 -0.8055573     3.508385 0.04 
1 1 1 6   9  21 o 96.33953 1.710500  1298.216       46.04034 88.92081      136.6  1351.972       64.88230 1243.695       65.34188 98.25666 2.363488 94.19537 2.485025 4.061295       3.429494 0.20 
1 1 1 6   9  22 o 137.0046 1.918800  2627.647       73.44728 40.18549      -71.1  2671.943       103.5686 2582.831       104.1744 138.0152 2.685903 135.6811 2.748088 2.334061       3.842663 0.13 
1 1 1 6   9  23 o 41.85831 2.031708  246.1522       23.68944 85.24564      84.6   227.0209       32.29462 268.4381       34.85560 40.07321 2.904171 43.59718 2.877656 -3.523968      4.088412 0.11 
1 1 1 6   9  24 o 37.08997 2.099960  193.6892       21.67208 12.57528      -29.4  196.8295       29.49142 190.0026       31.95442 37.26828 2.854056 36.55325 3.159918 0.7150269      4.258018 0.02 
1 1 1 6   9  25 o 64.35980 2.058931  582.6339       36.97501 30.47043      -103.8 623.1417       66.62747 564.6068       44.44738 66.09538 3.621883 63.24710 2.520375 2.848278       4.412519 0.07 
1 1 1 6   9  26 o 33.23146 2.334344  156.5860       21.53543 1.218515      -161.2 143.8592       32.22462 166.8573       28.94938 31.47889 3.736842 34.13066 3.068597 -2.651772      4.835316 0.00 
1 1 1 6   9  27 o 24.47402 2.466576  85.77993       16.63611 27.27123      53.9   80.59680       22.76836 91.71642       24.36693 23.39525 3.598437 24.98873 3.593361 -1.593479      5.085371 0.03 
1 1 1 6   9  28 o 34.02045 2.120248  164.6126       20.05272 2.434927      -104.1 148.9082       25.60172 189.5397       32.25475 32.10543 2.884899 36.10702 3.231486 -4.001591      4.331875 0.00 
1 1 1 6   9  29 o 25.47162 2.196508  93.03832       15.47893 7.260632      166.0  104.2578       21.30417 80.49275       22.52810 26.72948 2.899115 23.17849 3.595177 3.550987       4.618459 0.01 
1 1 1 6   9  30 o 16.69454 3.601596  42.74464       16.30493 16.87856      -147.6 41.59370       30.64088 43.19929       19.25788 16.25609 5.584686 16.59639 4.161353 -0.3403015     6.964594 0.01 
1 1 1 6   9  31 o 15.81585 3.616027  38.76945       15.62956 19.48885      -4.7   43.27426       28.17173 36.76632       18.78584 16.29703 5.353017 15.22131 4.253628 1.075724       6.837261 0.01 
1 1 1 6   9  32 o 23.14789 4.532512  86.18566       28.26360 15.04425      -95.0  0.000000       0.000000 86.18566       28.26360 ?        ?        23.14789 4.532512 ?              ?        0.02 
1 1 1 6   10 0  o 329.2890 4.966049  15158.12       456.8767 192.4555      66.2   15589.04       666.2072 14775.50       627.7491 333.8095 7.143314 324.9978 6.913450 8.811707       9.940962 0.64 
1 1 1 6   10 1  o 364.7921 3.871900  18597.45       394.6211 59.89977      58.0   18526.61       555.8582 18669.43       560.3256 364.0211 5.465459 365.4202 5.488290 -1.399139      7.745488 0.26 
1 1 1 6   10 2  o 258.3589 5.677324  9332.802       409.8057 92.31131      -89.6  0.000000       0.000000 9332.802       409.8057 ?        ?        258.3589 5.677324 ?              ?        0.28 
1 1 1 6   10 3  o 296.3951 3.196133  12275.66       264.6712 148.4088      50.2   12345.29       376.3593 12207.54       372.2774 297.1922 4.532672 295.5303 4.508726 1.661865       6.393256 0.46 
1 1 1 6   10 4  o 274.9528 2.988437  10563.48       229.5689 133.1795      -9.1   10529.19       323.6560 10598.20       325.6723 274.4716 4.220612 275.3693 4.233062 -0.8976135     5.977656 0.41 
1 1 1 6   10 5  o 216.9247 2.811322  6575.072       170.3846 101.6593      24.4   6687.839       296.8391 6519.663       208.0760 218.7261 4.857466 215.9959 3.447986 2.730133       5.956810 0.26 
1 1 1 6   10 6  o 152.3371 2.186239  3242.337       93.04956 22.23691      179.0  3093.746       156.5667 3323.481       115.6996 148.7356 3.770716 154.2257 2.685124 -5.490051      4.629059 0.04 
1 1 1 6   10 7  o 330.5790 4.098708  15275.22       378.5586 145.4551      -76.8  14851.89       637.5408 15505.76       470.4766 325.7818 7.004390 333.0131 5.056685 -7.231232      8.638955 0.55 
1 1 1 6   10 8  o 206.7165 2.363984  5970.766       136.5307 113.4089      118.4  5962.092       192.0101 5979.636       194.1754 206.5432 3.327379 206.8459 3.359978 -0.3027496     4.728732 0.32 
1 1 1 6   10 9  f 123.6289 2.423173  2135.761       83.69804 81.37244      -143.4 0.000000       0.000000 2135.761       83.69804 ?        ?        123.6289 2.423173 ?              ?        0.15 
1 1 1 6   10 10 o 363.9373 4.470469  18528.15       454.5593 88.50140      15.5   18290.11       549.2454 19045.64       809.8213 361.4725 5.438514 368.4536 7.866755 -6.981018      9.563643 0.48 
1 1 1 6   10 12 o 255.5342 2.834910  9130.740       202.3947 44.47376      50.0   8979.854       280.4959 9294.627       292.3293 253.2952 3.963590 257.6842 4.060447 -4.388931      5.674264 0.22 
1 1 1 6   10 13 o 138.6841 2.104466  2688.687       81.54164 66.36927      -81.3  2621.423       96.47354 2856.941       152.5814 136.9173 2.521965 142.7906 3.828100 -5.873230      4.584175 0.22 
1 1 1 6   10 14 o 65.39606 2.185591  598.6153       39.87684 129.0747      -159.8 0.000000       0.000000 598.6153       39.87684 ?        ?        65.39606 2.185591 ?              ?        0.20 
1 1 1 6   10 15 o 178.1428 2.149040  4437.359       106.9606 154.0675      20.6   4364.057       148.0979 4517.286       154.6446 176.5867 3.001790 179.6512 3.081014 -3.064590      4.301557 0.55 
1 1 1 6   10 16 o 53.48614 1.829649  400.4010       27.30109 29.30434      48.1   344.7045       41.47424 442.9891       36.26677 49.53335 3.011108 56.23161 2.313374 -6.698265      3.797166 0.04 
1 1 1 6   10 17 o 23.43467 3.169683  78.29870       20.22164 56.73230      -176.3 123.8262       33.24417 51.56030       25.47687 29.42246 4.160048 18.80319 4.825731 10.61927       6.371317 0.03 
1 1 1 6   10 18 f 122.2437 1.991535  2089.861       68.01823 8.892697      92.8   2097.932       83.51241 2073.956       117.2308 122.4454 2.441169 121.5934 3.454310 0.8519592      4.229842 0.02 
1 1 1 6   10 19 o 222.1931 2.566706  6911.704       159.3373 81.05746      -5.5   6713.205       218.0928 7138.956       233.3545 218.7580 3.568342 225.5519 3.703045 -6.793869      5.142529 0.37 
1 1 1 6   10 20 o 99.18938 1.693192  1375.913       46.92262 40.29457      172.8  1362.431       63.99137 1391.592       69.00961 98.65433 2.321638 99.69012 2.477688 -1.035797      3.395429 0.09 
1 1 1 6   10 21 o 84.92821 1.691067  1008.987       40.12580 19.93408      84.7   967.0010       53.65527 1062.267       60.44189 83.06032 2.314363 87.03639 2.488126 -3.976074      3.398094 0.04 
1 1 1 6   10 22 o 57.36137 1.768176  461.0151       28.30329 20.42435      -109.2 458.1747       38.68330 464.2875       41.52097 57.10865 2.429991 57.46682 2.592743 -0.3581657     3.553473 0.03 
1 1 1 6   10 23 o 36.42204 2.137259  186.7145       21.65307 47.99358      152.5  224.0779       30.20987 147.2400       31.05160 39.82428 2.731670 32.09993 3.520001 7.724342       4.455606 0.06 
1 1 1 6   10 24 o 84.23110 1.669895  994.3814       39.29818 44.67677      -32.0  1018.193       55.01352 969.5701       56.15614 85.07382 2.316686 82.98828 2.424574 2.085541       3.353445 0.13 
1 1 1 6   10 25 o 79.95467 1.927505  898.1071       43.05765 36.81263      164.4  850.3983       68.38464 929.4446       55.42326 77.36862 3.170326 81.16183 2.446953 -3.793205      4.004815 0.10 
1 1 1 6   10 26 o 65.04433 2.733529  601.1409       49.56495 11.61025      51.7   677.1867       67.53811 512.3779       72.96713 68.66178 3.532526 59.22184 4.442335 9.439941       5.675657 0.03 
1 1 1 6   10 27 f 55.94432 2.317449  444.4591       36.14395 6.831522      99.5   444.4591       36.14395 0.000000       0.000000 55.94432 2.317449 ?        ?        ?              ?        0.02 
1 1 1 6   10 28 o 18.78419 2.857858  51.71838       14.52615 10.97161      -103.9 47.90533       19.59710 56.36818       21.64075 17.70246 4.050276 19.19662 4.155634 -1.494162      5.802933 0.01 
1 1 1 6   10 29 f 14.19902 3.469859  30.74976       13.64649 11.99326      172.2  35.84418       18.20210 24.21093       20.62168 15.19343 4.164690 13.05102 4.576028 2.142411       6.187461 0.01 
1 1 1 6   10 30 o 30.69409 4.337116  146.2845       36.15831 16.70990      165.9  146.2845       36.15831 0.000000       0.000000 30.69409 4.337116 ?        ?        ?              ?        0.02 
1 1 1 6   11 0  o 258.0922 2.819408  9307.435       203.3029 23.58065      -176.6 9288.215       286.7613 9326.856       288.2721 257.7961 3.981377 258.3315 3.994058 -0.5353394     5.639492 0.08 
1 1 1 6   11 1  o 357.4708 5.377433  17865.87       537.0643 69.21120      -54.8  17936.09       762.3368 17796.68       756.7415 358.0219 7.621254 356.6299 7.594845 1.391998       10.75942 0.29 
1 1 1 6   11 2  o 668.0861 6.928886  62438.79       1293.322 124.7990      131.4  62185.50       1821.974 62696.05       1836.176 666.2653 9.787779 668.9879 9.823932 -2.722595      13.86760 0.72 
1 1 1 6   11 3  o 321.7533 4.877002  14472.27       438.4164 34.82230      -141.9 14472.27       438.4164 0.000000       0.000000 321.7533 4.877002 ?        ?        ?              ?        0.14 
1 1 1 6   11 4  o 396.5232 4.184264  21976.33       463.5520 124.3109      -13.5  21882.99       652.3267 22071.55       658.8450 395.5733 5.902383 397.2715 5.935878 -1.698212      8.370948 0.54 
1 1 1 6   11 5  o 183.3718 2.479726  4698.234       127.0420 138.5987      -9.6   4736.105       223.0415 4680.047       154.5655 184.0709 4.337004 183.0075 3.022963 1.063324       5.286578 0.32 
1 1 1 6   11 6  o 229.8469 3.636684  7383.564       233.5366 116.2867      -173.3 0.000000       0.000000 7383.564       233.5366 ?        ?        229.8469 3.636684 ?              ?        0.35 
1 1 1 6   11 7  o 205.6104 2.350601  5907.042       135.0314 89.19384      -42.4  5662.898       183.1290 6197.943       199.8974 201.2954 3.256211 210.5861 3.397555 -9.290771      4.705985 0.26 
1 1 1 6   11 8  o 205.4163 2.350232  5896.193       134.8827 76.42390      5.5    5832.166       188.0092 5964.100       193.6205 204.2704 3.294297 206.5659 3.354919 -2.295456      4.701901 0.23 
1 1 1 6   11 9  o 62.11437 1.873208  539.5846       32.47076 141.3527      112.5  539.5846       32.47076 0.000000       0.000000 62.11437 1.873208 ?        ?        ?              ?        0.15 
1 1 1 6   11 10 o 231.7842 2.603089  7509.327       168.5713 133.6818      -116.3 7266.484       230.0082 7791.131       247.7735 227.9443 3.611635 236.0189 3.757486 -8.074600      5.211776 0.51 
1 1 1 6   11 11 o 170.9167 2.884453  4084.685       137.7396 118.1847      12.9   4084.685       137.7396 0.000000       0.000000 170.9167 2.884453 ?        ?        ?              ?        0.37 
1 1 1 6   11 12 o 78.77988 1.984202  868.0410       43.63813 46.08911      -116.6 868.0410       43.63813 0.000000       0.000000 78.77988 1.984202 ?        ?        ?              ?        0.09 
1 1 1 6   11 13 o 61.02200 1.463126  520.3809       24.94475 14.22737      47.2   510.2027       33.03751 533.8778       38.04438 60.38125 1.960969 61.75369 2.208598 -1.372440      2.953524 0.02 
1 1 1 6   11 14 o 172.7301 2.096347  4171.494       101.1677 44.43548      147.5  4122.409       140.4362 4224.446       145.8636 171.6404 2.928524 173.7439 3.004877 -2.103485      4.195895 0.19 
1 1 1 6   11 15 o 71.83543 2.212226  722.3270       44.34669 82.87762      -5.1   0.000000       0.000000 722.3270       44.34669 ?        ?        71.83543 2.212226 ?              ?        0.15 
1 1 1 6   11 16 o 101.1878 1.608052  1431.219       45.46099 64.73670      -42.7  1388.847       61.77295 1481.281       67.14566 99.65077 2.218742 102.9069 2.335407 -3.256157      3.221326 0.16 
1 1 1 6   11 17 o 64.94952 1.788916  590.2465       32.43119 77.78381      155.2  587.0479       51.33387 592.3712       41.83827 64.69312 2.847082 65.03178 2.306351 -0.3386536     3.664032 0.11 
1 1 1 6   11 18 o 17.14133 3.570821  42.73574       16.54516 32.97129      -101.3 33.29713       21.03855 58.03521       26.78552 15.30646 4.571114 19.91730 4.857650 -4.610833      6.670220 0.01 
1 1 1 6   11 19 o 102.7560 1.677792  1476.522       48.16772 42.78536      134.2  1546.504       68.08440 1406.396       68.15453 105.1141 2.318334 100.2296 2.433818 4.884483       3.361271 0.10 
1 1 1 6   11 20 o 70.24999 1.671116  690.2241       32.79923 26.26617      79.4   690.8672       44.31384 689.4449       48.77692 70.21182 2.261963 70.11523 2.493925 0.9658813E-01  3.366918 0.04 
1 1 1 6   11 21 o 59.38950 1.719708  493.9296       28.50478 73.50311      17.2   494.4875       38.29086 493.2361       42.69081 59.36436 2.313079 59.25653 2.584838 0.1078224      3.468677 0.11 
1 1 1 6   11 22 o 42.62590 2.096871  255.2671       24.89552 49.05928      -108.6 253.9276       30.75708 257.8122       42.39524 42.44822 2.605993 42.60691 3.594954 -0.1586952     4.440146 0.06 
1 1 1 6   11 23 o 59.93108 1.703974  503.6247       28.50262 38.01992      -81.6  480.2267       38.30841 532.6393       42.65927 58.42188 2.351778 61.50678 2.487577 -3.084896      3.423288 0.08 
1 1 1 6   11 24 o 41.95168 2.173832  248.0217       25.39232 38.87479      107.2  236.6143       39.84868 255.8202       32.94781 40.67792 3.541530 42.48921 2.790926 -1.811287      4.509068 0.06 
1 1 1 6   11 25 o 41.04813 1.902819  237.3484       21.76299 22.43814      99.6   241.5895       29.39952 232.2072       32.36940 41.27618 2.561982 40.38223 2.888087 0.8939514      3.860673 0.04 
1 1 1 6   11 26 o 10.60602 3.868979  13.55733       14.89418 31.20596      -83.2  18.46719       19.78951 7.142350       22.62027 12.23386 4.460174 11.06470 4.550701 1.169160       6.371972 0.01 
1 1 1 6   11 27 o 9.417376 4.077453  -0.9090576     19.74900 16.09140      -175.0 -52.40272      33.59658 26.27860       24.41204 8.877308 4.310478 13.93968 4.970366 -5.062369      6.579116 0.01 
1 1 1 6   11 28 o 22.85671 2.460549  75.45370       15.46570 18.70103      53.5   85.62048       20.75105 62.74973       23.19626 24.12493 3.154136 20.18770 4.247393 3.937225       5.290455 0.02 
1 1 1 6   11 29 o 21.96004 3.062909  71.45982       18.28161 8.448738      -4.0   97.37663       38.57657 63.95346       20.76096 24.17778 5.787783 20.46257 3.770301 3.715210       6.907503 0.01 
1 1 1 6   11 30 o 24.53431 3.181923  89.94358       21.29768 13.69176      -103.8 0.000000       0.000000 89.94358       21.29768 ?        ?        24.53431 3.181923 ?              ?        0.02 
1 1 1 6   11 31 o 16.70481 4.070473  44.46655       18.82071 7.344831      -7.9   45.33675       28.93092 43.82808       24.78129 16.47110 5.425390 16.28268 4.982446 0.1884251      7.366113 0.01 
1 1 1 6   12 0  o 316.0188 4.797164  13961.14       423.5536 54.07457      -22.9  13961.14       423.5536 0.000000       0.000000 316.0188 4.797164 ?        ?        ?              ?        0.22 
1 1 1 6   12 1  o 244.6267 3.108023  8362.227       212.4217 157.5547      -112.9 8024.963       249.9515 9239.226       403.0607 239.6265 3.733447 257.0455 5.612414 -17.41893      6.740758 0.45 
1 1 1 6   12 2  f 307.1346 3.819386  13183.89       327.7427 63.96936      -89.7  12747.38       549.1542 13425.38       408.4632 301.8713 6.511209 309.8962 4.717651 -8.024933      8.040652 0.26 
1 1 1 6   12 3  o 159.9422 2.237227  3574.207       99.97327 124.0346      -175.7 3452.774       169.7306 3638.717       123.7102 157.1755 3.865132 161.3723 2.743885 -4.196762      4.740058 0.26 
1 1 1 6   12 4  o 83.75346 2.927565  981.4051       68.39932 124.0043      -111.9 981.4051       68.39932 0.000000       0.000000 83.75346 2.927565 ?        ?        ?              ?        0.14 
1 1 1 6   12 5  o 306.2165 3.814681  13106.34       326.3605 60.59762      -151.5 12861.96       555.7513 13234.97       403.2072 303.1821 6.560941 307.6714 4.690621 -4.489288      8.065227 0.26 
1 1 1 6   12 6  o 30.17681 2.107046  127.8562       17.65310 106.5577      38.1   184.0588       34.40759 107.7765       20.56624 36.12491 3.450970 27.64058 2.697444 8.484325       4.380114 0.05 
1 1 1 6   12 7  o 223.6603 2.894040  6991.137       180.8440 36.35746      -120.1 6829.159       302.6847 7081.055       225.5212 220.9641 4.902955 225.0678 3.586437 -4.103638      6.074660 0.13 
1 1 1 6   12 8  o 198.0887 2.284331  5483.396       126.4240 172.5158      3.8    5403.474       175.6543 5569.292       182.1010 196.6074 3.197776 199.5984 3.265461 -2.990997      4.570449 0.51 
1 1 1 6   12 9  o 248.0544 2.749644  8601.045       190.5611 121.8272      125.7  8446.341       263.8655 8769.690       275.4989 245.7389 3.843243 250.3908 3.938136 -4.651840      5.502675 0.51 
1 1 1 6   12 10 o 260.5583 3.320770  9495.384       241.7434 157.5708      -130.1 9377.780       291.0915 9756.760       433.9630 258.8669 4.024779 263.7809 5.888417 -4.913910      7.132482 0.63 
1 1 1 6   12 11 o 116.0696 2.373665  1883.492       76.97484 63.80367      51.0   0.000000       0.000000 1883.492       76.97484 ?        ?        116.0696 2.373665 ?              ?        0.18 
1 1 1 6   12 12 o 89.69124 2.963640  1126.735       74.16338 105.1585      101.1  0.000000       0.000000 1126.735       74.16338 ?        ?        89.69124 2.963640 ?              ?        0.24 
1 1 1 6   12 13 o 247.0498 2.760429  8538.807       190.5338 36.63733      38.4   8445.032       265.0477 8639.089       274.0906 245.5141 3.863996 248.3025 3.950957 -2.788315      5.526349 0.23 
1 1 1 6   12 14 o 112.4785 3.347591  1773.175       105.0822 38.58854      -7.0   1773.175       105.0822 0.000000       0.000000 112.4785 3.347591 ?        ?        ?              ?        0.11 
1 1 1 6   12 15 o 74.98830 1.495641  785.9546       31.33514 112.2226      -128.2 785.7950       42.36286 786.1475       46.56356 74.93691 2.025242 74.94050 2.226387 -0.3585815E-02 3.009718 0.22 
1 1 1 6   12 16 o 124.8375 1.745252  2178.786       60.87147 37.63504      3.3    2129.845       83.03687 2235.638       89.49608 123.3832 2.408818 126.4002 2.534226 -3.017021      3.496385 0.11 
1 1 1 6   12 17 o 55.13046 1.746938  425.3889       26.87394 64.10445      114.3  438.0022       32.47506 397.9857       47.86710 55.92075 2.082214 53.19682 3.235934 2.723923       3.847972 0.08 
1 1 1 6   12 18 f 108.8699 1.686838  1657.352       51.30882 47.72554      4.7    1599.827       69.17556 1727.701       76.49917 106.9183 2.315739 111.0959 2.464609 -4.177513      3.381855 0.12 
1 1 1 6   12 19 o 136.4258 2.671024  2607.372       101.8087 78.31047      -82.6  2713.712       141.1878 2492.185       146.9431 138.9650 3.639611 133.0963 3.955985 5.868668       5.375554 0.24 
1 1 1 6   12 20 o 117.3928 1.768103  1928.077       57.99094 38.88405      -71.4  1944.469       80.20093 1910.117       83.95067 117.8104 2.436605 116.7456 2.573788 1.064751       3.544210 0.12 
1 1 1 6   12 21 o 80.66437 1.638113  910.5065       36.91785 60.15300      93.2   880.5925       49.51744 947.9435       55.39502 79.23848 2.238963 82.18901 2.415001 -2.950531      3.293203 0.13 
1 1 1 6   12 22 o 26.49341 2.641949  99.61324       19.29525 28.71258      -70.3  97.94387       25.33139 101.9205       29.78053 26.10016 3.567038 26.50649 4.158000 -0.4063263     5.478386 0.02 
1 1 1 6   12 23 o 81.19758 2.205530  926.8227       49.98785 45.16192      8.0    932.3253       71.08569 921.4399       70.30772 81.17832 3.140155 80.70759 3.123911 0.4707336      4.429379 0.13 
1 1 1 6   12 24 o 48.93304 1.773411  336.4756       24.20492 17.93664      171.2  381.7166       33.75337 288.5806       34.72934 52.01516 2.328514 45.11499 2.768608 6.900169       3.617619 0.03 
1 1 1 6   12 25 o 37.73878 1.978830  201.0242       20.79156 32.93672      60.1   220.4513       28.21628 177.9441       30.75488 39.38763 2.578238 35.21353 3.159585 4.174099       4.078026 0.05 
1 1 1 6   12 26 o 25.78588 2.414476  95.09108       17.19235 23.29233      9.1    81.01281       22.55346 114.6198       26.56290 23.45869 3.552154 28.01250 3.468009 -4.553808      4.964362 0.03 
1 1 1 6   12 27 o 23.41070 3.004891  80.00412       19.20147 9.975638      -112.2 92.46722       21.74294 35.84544       40.92731 25.13700 3.166026 16.58914 6.339185 8.547859       7.085830 0.01 
1 1 1 6   12 28 o 33.76459 2.395558  163.8226       22.45172 16.52645      -123.9 173.2307       43.51335 160.4091       26.21013 33.40703 4.799643 33.21819 2.851683 0.1888390      5.582891 0.03 
1 1 1 6   12 29 o 33.35817 4.529358  173.3644       41.12384 18.14683      51.4   173.3644       41.12384 0.000000       0.000000 33.35817 4.529358 ?        ?        ?              ?        0.03 
1 1 1 6   12 30 o 14.18118 3.901195  31.58080       15.93910 14.72825      43.5   42.31940       30.22136 27.44263       18.76050 16.12510 5.546080 13.34196 4.367528 2.783138       7.059342 0.01 
1 1 1 6   12 31 o 22.37713 3.477365  76.69810       21.03470 21.69345      -133.4 40.16141       30.68132 109.1023       28.89416 15.67686 5.574020 26.38481 4.048717 -10.70795      6.889253 0.02 
1 1 1 6   13 0  o 336.8994 3.590860  15862.80       337.9944 71.36478      -118.0 15854.91       477.6878 15870.71       478.3054 336.7387 5.077387 336.9063 5.081423 -0.1675415     7.183364 0.33 
1 1 1 6   13 1  o 486.6767 5.091926  33118.30       692.3624 62.85012      163.0  33302.50       985.1035 32938.49       973.2999 487.7969 7.228230 485.1296 7.180886 2.667297       10.18884 0.40 
1 1 1 6   13 2  o 195.6105 4.428609  5349.125       242.0306 125.2901      50.8   0.000000       0.000000 5349.125       242.0306 ?        ?        195.6105 4.428609 ?              ?        0.33 
1 1 1 6   13 3  o 248.2526 3.163144  8612.693       219.3935 135.3937      2.1    8482.977       375.8506 8679.735       270.2052 246.2803 5.462291 249.1923 3.881042 -2.912003      6.700680 0.46 
1 1 1 6   13 4  o 408.3981 4.983154  23324.14       568.5896 124.4377      -119.5 23966.99       1013.307 23028.72       686.9242 413.5317 8.770443 405.7013 6.060265 7.830414       10.66056 0.62 
1 1 1 6   13 5  o 499.2428 6.041053  34878.27       842.6270 75.80786      139.6  34012.11       1420.752 35348.27       1046.560 492.1875 10.33182 502.3683 7.456433 -10.18079      12.74146 0.51 
1 1 1 6   13 6  o 262.8708 3.342774  9659.150       245.5049 73.62102      -115.0 10117.70       445.1507 9458.712       294.3110 268.8569 5.926183 260.0908 4.050146 8.766083       7.177975 0.31 
1 1 1 6   13 7  o 273.6035 2.988612  10463.90       228.4558 218.2957      -131.8 10508.14       323.5676 10419.92       322.6050 274.0965 4.225235 272.9431 4.230465 1.153320       5.979084 0.73 
1 1 1 6   13 8  o 307.0450 3.313084  13182.47       284.2139 53.76085      49.3   13190.84       401.5547 13174.08       402.3247 306.9974 4.681653 306.8008 4.693636 0.1965942      6.629336 0.32 
1 1 1 6   13 9  o 44.91360 1.904760  282.4154       23.84744 146.5587      65.4   271.1802       27.68530 314.7219       46.94668 43.98918 2.260221 47.29715 3.579273 -3.307968      4.233178 0.14 
1 1 1 6   13 10 o 175.3999 2.092002  4300.356       102.5185 2.610391      51.7   4249.902       142.2315 4354.913       147.9009 174.3175 2.920410 176.4522 3.000080 -2.134689      4.186798 0.01 
1 1 1 6   13 11 o 152.8263 1.908174  3264.762       81.47549 58.04848      -56.9  3164.333       110.9908 3382.119       119.9811 150.4138 2.641123 155.4950 2.761756 -5.081223      3.821365 0.23 
1 1 1 6   13 12 o 140.4937 1.822784  2759.171       71.54889 16.95239      132.8  2682.785       97.42815 2848.593       105.4138 138.4941 2.517922 142.7006 2.643997 -4.206467      3.651116 0.07 
1 1 1 6   13 13 o 108.8322 1.913992  1655.907       58.19804 93.06179      -74.3  1604.356       98.28085 1683.746       72.22212 106.9924 3.291714 109.7210 2.355969 -2.728653      4.047959 0.26 
1 1 1 6   13 14 o 92.64820 2.050660  1200.281       53.08128 41.96355      90.3   1162.828       70.97761 1247.811       79.95892 91.11052 2.791610 94.36084 3.036898 -3.250320      4.125025 0.11 
1 1 1 6   13 16 o 28.44050 2.046425  113.7122       16.15216 35.02369      -125.0 105.8035       19.76617 129.6071       28.02210 27.36997 2.616683 30.22452 3.376001 -2.854555      4.271348 0.02 
1 1 1 6   13 17 o 94.28400 1.601838  1242.847       42.19563 54.71348      60.5   1254.742       57.53812 1229.006       62.06604 94.70097 2.174655 93.68117 2.373235 1.019798       3.218908 0.13 
1 1 1 6   13 18 o 73.79829 1.816213  761.7600       37.44761 59.91374      -135.2 728.7294       42.50260 876.3705       79.17160 72.13400 2.111214 78.93003 3.599656 -6.796036      4.173099 0.11 
1 1 1 6   13 19 o 20.10008 3.216046  58.09412       17.45195 18.19571      58.5   63.36885       22.09968 49.35469       28.44641 20.89307 3.930142 18.45718 5.261012 2.435894       6.566906 0.01 
1 1 1 6   13 20 o 23.55223 3.472430  79.64862       22.16475 36.95436      -126.7 59.56417       31.97731 98.22104       30.75008 20.15763 5.517881 26.03354 4.383235 -5.875906      7.046968 0.02 
1 1 1 6   13 21 o 43.94560 1.867722  270.9701       22.87953 55.92658      -9.8   301.1644       30.52735 232.2725       34.55959 46.27437 2.369113 40.51904 3.075779 5.755329       3.882411 0.07 
1 1 1 6   13 22 o 74.23190 1.932400  773.2145       40.04321 48.14470      151.7  814.1136       66.10916 749.5134       50.32558 75.90150 3.124135 72.98094 2.471700 2.920555       3.983656 0.13 
1 1 1 6   13 23 o 27.26913 2.427824  105.4796       18.30371 40.22646      100.2  104.1319       24.53489 107.1711       27.48657 26.91296 3.334214 27.21940 3.710896 -0.3064404     4.988760 0.04 
1 1 1 6   13 24 o 60.10291 1.813541  507.8607       30.41842 49.26663      -37.8  505.9537       37.69074 511.4230       51.51481 59.88555 2.256730 59.95456 3.085764 -0.6900406E-01 3.822926 0.11 
1 1 1 6   13 25 o 25.55049 2.410921  93.16582       17.00700 3.463458      -74.1  118.3048       22.30898 58.28422       26.27870 28.71746 2.816692 19.55101 4.837555 9.166452       5.597830 0.00 
1 1 1 6   13 26 o 27.43050 2.725518  108.4118       20.61183 31.87424      -178.2 93.48357       22.89185 172.3522       47.37669 25.26247 3.323920 33.48454 5.235531 -8.222073      6.201550 0.04 
1 1 1 6   13 27 o 6.523134 3.005587  -9.043756      12.68144 7.103915      21.2   5.163237       16.67629 -28.52497      19.52794 9.448719 3.898861 6.947956 3.352485 2.500763       5.142011 0.00 
1 1 1 6   13 28 o 8.181314 3.623562  -3.599785      16.40356 20.18737      -58.3  12.43992       33.19926 -8.780244      18.86750 12.99868 5.443480 8.262396 3.753248 4.736280       6.611986 0.01 
1 1 1 6   13 29 o 8.635324 3.652702  2.682600       15.18826 4.488839      106.3  -40.19961      30.12906 17.29275       17.58630 8.572958 4.143354 11.41359 4.197536 -2.840633      5.898024 0.00 
1 1 1 6   13 30 f 16.62478 5.030817  45.85238       25.35942 16.15211      102.3  0.000000       0.000000 45.85238       25.35942 ?        ?        16.62478 5.030817 ?              ?        0.01 
1 1 1 6   13 31 o 8.136487 3.660630  -5.328358      17.44510 34.80949      -113.2 6.158847       26.87539 -13.69269      22.93313 11.14967 4.791446 8.636423 4.001338 2.513247       6.242489 0.01 
1 1 1 6   14 0  o 536.1368 5.001526  40196.48       749.1848 103.8703      140.6  40313.70       1188.092 40119.11       965.2877 536.4926 7.926394 535.4338 6.452680 1.058716       10.22080 0.67 
1 1 1 6   14 1  o 536.5587 6.463296  40289.90       968.9071 125.2540      -46.0  40104.12       1671.174 40383.97       1189.171 534.3614 11.19375 536.9416 7.926953 -2.580200      13.71629 0.73 
1 1 1 6   14 2  o 219.3887 3.488475  6727.422       213.8260 100.8627      63.8   6727.422       213.8260 0.000000       0.000000 219.3887 3.488475 ?        ?        ?              ?        0.34 
1 1 1 6   14 3  o 150.1633 2.113532  3150.668       88.67136 38.90259      171.5  3108.566       108.1582 3236.975       154.8556 149.1483 2.595555 152.1735 3.642312 -3.025162      4.472509 0.09 
1 1 1 6   14 4  o 283.1700 3.073811  11207.25       243.1841 151.8364      138.6  11151.51       341.7971 11264.40       346.0713 282.3932 4.332148 283.8169 4.364320 -1.423645      6.149374 0.58 
1 1 1 6   14 5  f 391.7719 4.143240  21464.70       453.5072 61.42802      70.1   21299.93       635.9353 21635.20       646.9178 390.0546 5.835482 393.1044 5.890204 -3.049774      8.291402 0.40 
1 1 1 6   14 6  o 217.6367 3.473891  6622.916       211.2317 80.53646      -86.8  6622.916       211.2317 0.000000       0.000000 217.6367 3.473891 ?        ?        ?              ?        0.32 
1 1 1 6   14 7  o 185.8862 2.170611  4829.097       112.7301 69.24760      136.6  4799.403       157.7056 4860.122       161.2009 185.2744 3.046638 186.4401 3.094691 -1.165726      4.342708 0.26 
1 1 1 6   14 8  o 157.1505 3.996758  3458.503       175.3404 189.1769      -106.6 0.000000       0.000000 3458.503       175.3404 ?        ?        157.1505 3.996758 ?              ?        0.54 
1 1 1 6   14 9  o 67.57938 1.372491  638.1550       25.91400 37.98484      -64.7  616.9059       34.20617 666.7783       39.70038 66.41193 1.845308 69.03600 2.060604 -2.624069      2.766089 0.06 
1 1 1 6   14 10 o 28.32329 2.321424  112.9217       18.20895 62.34347      49.4   112.9217       18.20895 0.000000       0.000000 28.32329 2.321424 ?        ?        ?              ?        0.05 
1 1 1 6   14 11 o 183.6137 2.170071  4714.139       111.3242 42.82578      -10.7  4616.422       153.0003 4824.071       162.2818 181.6207 3.015201 185.6475 3.128744 -4.026764      4.345166 0.22 
1 1 1 6   14 12 o 142.7579 2.161920  2849.832       86.22849 65.17066      16.7   2652.601       141.2981 2966.871       108.8466 137.5492 3.680084 145.6209 2.675349 -8.071732      4.549781 0.25 
1 1 1 6   14 13 o 40.88556 1.521945  233.9698       17.35485 72.45161      -131.0 236.9300       21.78583 228.8289       28.70986 41.12169 1.901382 40.36092 2.559184 0.7607727      3.188209 0.08 
1 1 1 6   14 14 o 195.7226 2.295772  5358.607       125.5395 42.18066      137.7  5170.730       170.0202 5583.832       186.1542 192.1434 3.167117 199.6429 3.337399 -7.499542      4.600964 0.22 
1 1 1 6   14 15 o 126.1596 1.972957  2225.864       69.54226 17.49459      58.6   2171.178       83.18657 2352.775       126.7260 124.5683 2.390204 129.5062 3.505613 -4.937943      4.242924 0.06 
1 1 1 6   14 16 o 102.4599 2.185797  1468.731       62.57119 29.74217      -138.1 1468.731       62.57119 0.000000       0.000000 102.4599 2.185797 ?        ?        ?              ?        0.08 
1 1 1 6   14 17 f 25.07688 2.693545  89.08591       18.57613 57.24671      0.6    86.97096       20.02739 102.1127       49.70434 24.73801 2.956110 26.32268 6.732479 -1.584663      7.352881 0.04 
1 1 1 6   14 18 o 138.4868 1.867502  2683.102       72.25710 75.05268      -93.9  2653.521       98.95842 2716.885       105.7537 137.6304 2.573520 139.2414 2.718417 -1.611069      3.743367 0.25 
1 1 1 6   14 19 o 126.4236 1.800315  2236.455       63.58980 99.22314      164.1  2244.620       87.71873 2227.411       92.31644 126.5596 2.480769 126.0504 2.621344 0.5092316      3.609107 0.33 
1 1 1 6   14 20 o 96.37486 1.650826  1299.833       44.45042 34.37525      -176.0 1278.141       59.58080 1327.062       66.75371 95.49634 2.233103 97.24222 2.458998 -1.745880      3.321660 0.09 
1 1 1 6   14 21 o 28.29016 2.850650  113.7373       22.22458 67.50805      -31.7  141.9495       33.78172 92.20874       29.51018 31.42382 3.933744 25.13380 4.360477 6.290024       5.872657 0.06 
1 1 1 6   14 22 o 54.97993 1.684509  424.0718       25.84495 51.66387      128.6  430.4775       34.60434 415.9909       38.86634 55.30343 2.244248 54.29994 2.569194 1.003487       3.411364 0.11 
1 1 1 6   14 23 o 36.83352 1.975066  191.1661       20.25092 29.21873      -129.0 207.6261       27.09562 170.3367       30.48052 38.28510 2.547631 34.51601 3.197086 3.769085       4.088005 0.04 
1 1 1 6   14 24 o 23.99015 2.536444  82.28367       16.74364 27.81924      -37.5  83.62475       21.71484 80.31714       26.29542 23.99401 3.328781 23.25525 4.201742 0.7387600      5.360543 0.03 
1 1 1 6   14 25 o 14.58121 4.286640  31.76859       18.61931 12.60360      108.9  31.76859       18.61931 0.000000       0.000000 14.58121 4.286640 ?        ?        ?              ?        0.01 
1 1 1 6   14 26 o 20.49486 2.682854  61.00863       14.99370 47.50812      -69.6  54.41089       19.49120 70.57202       23.46644 18.98672 3.806963 21.60340 4.036275 -2.616673      5.548377 0.05 
1 1 1 6   14 27 o 12.20055 3.537583  22.40371       12.75788 20.31967      143.1  16.29724       16.31624 32.01077       20.46539 11.19063 4.054267 14.48019 4.544164 -3.289563      6.089869 0.01 
1 1 1 6   14 28 o 11.93037 3.984697  20.85583       15.59189 18.24131      164.0  51.18050       29.16933 8.725465       18.44868 17.65372 5.406287 10.21502 4.144303 7.438707       6.811988 0.01 
1 1 1 6   14 29 o 42.42700 3.482867  270.7983       40.92165 8.852948      78.2   270.7983       40.92165 0.000000       0.000000 42.42700 3.482867 ?        ?        ?              ?        0.02 
1 1 1 6   14 30 o 11.23544 4.182932  16.95003       17.55956 14.25851      -18.5  0.4780029      26.07824 30.61281       23.75059 10.47154 4.606225 13.98645 4.910400 -3.514907      6.732707 0.01 
1 1 1 6   15 0  o 337.9266 4.159072  15967.06       392.6718 101.0481      139.3  0.000000       0.000000 15967.06       392.6718 ?        ?        337.9266 4.159072 ?              ?        0.51 
1 1 1 6   15 1  o 330.9194 3.162545  15306.22       292.3949 170.3088      -102.3 15683.46       473.8954 15074.33       371.5495 334.8259 5.065853 328.3444 4.050198 6.481567       6.485906 0.70 
1 1 1 6   15 2  o 355.0821 5.351235  17643.59       530.8766 121.1685      -16.7  0.000000       0.000000 17643.59       530.8766 ?        ?        355.0821 5.351235 ?              ?        0.61 
1 1 1 6   15 3  f 149.6689 1.845968  3129.992       77.19099 116.3225      133.7  3116.361       108.5291 3143.948       109.8112 149.3259 2.601360 149.9848 2.620527 -0.6589661     3.692456 0.31 
1 1 1 6   15 4  o 77.13574 1.910579  831.4061       41.17481 152.1156      -131.4 831.4061       41.17481 0.000000       0.000000 77.13574 1.910579 ?        ?        ?              ?        0.23 
1 1 1 6   15 5  o 220.6894 2.849524  6808.579       175.6971 75.12256      -16.0  6758.499       214.2961 6911.277       306.8756 219.8367 3.489017 222.1868 4.943485 -2.350082      6.050726 0.33 
1 1 1 6   15 6  f 182.3325 2.478711  4647.153       126.2701 93.87256      -0.1   4652.059       153.2950 4636.800       222.6923 182.4010 3.008084 182.0056 4.379348 0.3954010      5.312933 0.36 
1 1 1 6   15 7  o 124.3705 1.664695  2161.558       57.84460 82.16248      136.0  2077.222       78.52915 2261.595       85.52740 121.9006 2.305761 127.1917 2.406776 -5.291107      3.333033 0.23 
1 1 1 6   15 8  o 227.3597 2.555285  7228.398       162.3169 37.27502      82.6   7018.695       222.1765 7468.452       237.7117 223.9333 3.551145 230.9799 3.683543 -7.046524      5.116553 0.20 
1 1 1 6   15 9  o 285.8024 3.113313  11431.03       248.5991 93.58172      -48.1  11180.82       342.7942 11708.62       361.0611 282.4195 4.344382 288.9787 4.472023 -6.559265      6.234793 0.61 
1 1 1 6   15 10 o 221.4364 2.509091  6858.779       155.2302 41.22833      -46.2  6727.375       214.1427 7004.286       225.3426 219.1701 3.497126 223.6172 3.606843 -4.447174      5.023863 0.26 
1 1 1 6   15 11 o 88.68472 2.160542  1099.834       53.53308 40.28881      -164.8 0.000000       0.000000 1099.834       53.53308 ?        ?        88.68472 2.160542 ?              ?        0.10 
1 1 1 6   15 12 o 142.3550 1.838135  2833.233       73.10732 60.76603      124.2  2866.969       103.0357 2799.031       103.7467 143.1434 2.576355 141.4328 2.625506 1.710571       3.678435 0.24 
1 1 1 6   15 13 o 129.6371 1.998132  2350.140       72.37097 93.26933      -143.1 2075.866       108.2845 2571.553       97.29179 121.6983 3.187462 135.5602 2.568816 -13.86194      4.093743 0.34 
1 1 1 6   15 14 o 45.90035 1.521724  294.8318       19.48776 116.5370      50.0   295.9502       24.54682 292.9251       32.04979 45.96394 1.915668 45.68149 2.520932 0.2824516      3.166209 0.14 
1 1 1 6   15 15 o 118.9432 1.699789  1978.134       56.48661 29.86602      113.0  2009.784       78.13641 1943.486       81.75463 119.8427 2.333625 117.8361 2.483265 2.006599       3.407699 0.09 
1 1 1 6   15 17 o 70.71318 1.694184  699.3624       33.47124 23.57792      30.4   703.0870       39.79984 690.3638       61.86330 70.85535 2.012509 70.08143 3.167696 0.7739258      3.752931 0.04 
1 1 1 6   15 18 o 38.65134 1.856367  209.5197       19.98792 32.04936      -177.8 208.5972       24.86536 211.2045       33.60234 38.52313 2.321034 38.66637 3.137396 -0.1432457     3.902621 0.03 
1 1 1 6   15 19 f 49.32434 2.765183  342.4836       37.95366 11.29719      7.5    0.000000       0.000000 342.4836       37.95366 ?        ?        49.32434 2.765183 ?              ?        0.02 
1 1 1 6   15 20 o 26.46391 2.352549  99.03094       17.21307 19.53766      -120.5 100.9981       21.38801 95.41432       29.00038 26.64153 2.921281 25.63669 4.193707 1.004841       5.110876 0.02 
1 1 1 6   15 21 o 60.16280 1.615406  507.4150       27.12859 27.68363      29.1   488.9838       35.47307 533.3821       42.10499 58.97787 2.156406 61.54477 2.453595 -2.566895      3.266530 0.06 
1 1 1 6   15 22 o 94.06535 1.903923  1242.151       50.03685 34.68965      -147.1 1248.193       80.97057 1238.418       63.64335 93.86926 3.091618 93.74821 2.431902 0.1210480      3.933478 0.13 
1 1 1 6   15 23 o 86.68900 1.621050  1054.573       39.26188 71.44430      -11.8  1045.001       52.92483 1066.289       58.54964 86.10297 2.201846 86.89789 2.413932 -0.7949219     3.267292 0.25 
1 1 1 6   15 24 o 28.10872 2.631208  113.0435       20.42349 19.21179      132.4  123.5687       22.44532 62.39056       49.23944 29.36270 2.768704 20.46071 7.077406 8.901993       7.599698 0.02 
1 1 1 6   15 25 o 16.63016 3.412633  41.33930       15.32417 19.79629      -19.3  63.50766       19.68202 7.214562       24.41955 20.67485 3.534231 11.32353 4.699409 9.351327       5.880071 0.02 
1 1 1 6   15 26 o 9.562059 3.715211  9.166304       14.22521 18.74926      112.9  20.66450       17.56909 -12.71873      24.23863 12.19769 4.227159 9.231680 4.216866 2.966011       5.970832 0.01 
1 1 1 6   15 27 o 24.10724 2.798432  85.11796       18.49853 8.375213      43.4   149.7793       32.28382 53.51045       22.57135 31.56509 3.732872 18.41508 4.439319 13.15001       5.800163 0.01 
1 1 1 6   15 28 o 26.25950 2.405422  100.1218       17.45189 16.21594      -153.4 128.2377       30.95439 87.02027       21.13035 28.90195 3.935543 24.10980 3.217132 4.792152       5.083152 0.02 
1 1 1 6   15 29 o 27.96975 4.238514  123.3488       32.08511 5.047448      -106.4 123.3488       32.08511 0.000000       0.000000 27.96975 4.238514 ?        ?        ?              ?        0.01 
1 1 1 6   15 30 o 11.14772 4.717711  8.664399       25.35653 24.10333      -33.2  8.664399       25.35653 0.000000       0.000000 11.14772 4.717711 ?        ?        ?              ?        0.01 
1 1 1 6   16 0  o 72.79887 1.346981  740.4396       27.39662 91.25050      -57.5  699.1346       37.86846 785.8016       39.68466 70.70821 1.918662 74.96667 1.896236 -4.258453      2.697587 0.14 
1 1 1 6   16 1  o 379.5067 4.014206  20145.38       425.6277 83.12788      142.9  20835.04       879.8818 19934.70       486.3118 385.1736 8.176304 377.4399 4.611648 7.733643       9.387185 0.55 
1 1 1 6   16 2  o 123.8219 1.876418  2142.437       64.91395 52.79892      -120.4 0.000000       0.000000 2142.437       64.91395 ?        ?        123.8219 1.876418 ?              ?        0.14 
1 1 1 6   16 3  o 121.4288 2.280110  2060.812       77.35500 87.59648      43.6   2060.812       77.35500 0.000000       0.000000 121.4288 2.280110 ?        ?        ?              ?        0.23 
1 1 1 6   16 4  o 72.21489 1.331948  728.6458       26.87354 98.05697      -56.3  809.4498       39.12095 656.4468       36.97926 76.10728 1.839808 68.50938 1.933891 7.597893       2.669237 0.17 
1 1 1 6   16 5  o 73.71547 1.605451  759.3386       33.06484 45.31167      117.1  739.4531       38.02535 820.9886       66.95327 72.71558 1.873254 76.55140 3.137105 -3.835815      3.653834 0.08 
1 1 1 6   16 6  o 195.5139 2.584512  5345.070       141.1780 106.0953      -174.1 5378.129       174.4301 5282.286       240.3837 196.0688 3.184212 194.1815 4.430842 1.887329       5.456333 0.46 
1 1 1 6   16 7  o 173.9927 2.070706  4232.129       100.6608 104.2337      42.5   4201.895       140.3631 4264.145       144.4359 173.3096 2.898809 174.5832 2.961160 -1.273651      4.143858 0.47 
1 1 1 6   16 8  o 114.8624 1.600474  1843.981       51.36146 53.33288      157.9  1809.139       70.54425 1883.285       74.92574 113.7455 2.219814 116.0483 2.310903 -2.302765      3.204348 0.18 
1 1 1 6   16 9  o 54.18508 1.700236  410.8093       25.70763 7.463186      -42.4  383.0898       44.40329 424.7853       31.52927 52.22530 3.056511 55.08009 2.052432 -2.854794      3.681675 0.01 
1 1 1 6   16 10 o 41.68840 1.441813  243.1854       16.76798 55.03740      151.6  248.1871       21.37318 235.1790       27.04138 42.09476 1.821627 40.93555 2.374573 1.159203       2.992812 0.07 
1 1 1 6   16 11 o 76.56268 1.413459  819.2814       30.23509 43.34962      -124.0 843.0955       41.20573 791.5048       44.50201 77.65174 1.899309 75.20024 2.120232 2.451500       2.846534 0.10 
1 1 1 6   16 12 o 71.19688 1.419516  708.4960       28.23658 73.92838      -14.0  703.0370       37.46178 715.6774       42.96703 70.88194 1.893351 71.49939 2.153364 -0.6174469     2.867360 0.16 
1 1 1 6   16 13 o 74.48270 1.633559  775.5814       33.99391 101.3139      164.2  716.1450       49.39442 829.0642       46.85530 71.49334 2.476611 76.95392 2.181502 -5.460579      3.300387 0.21 
1 1 1 6   16 14 o 63.67297 1.448708  566.7368       25.77193 91.94371      4.3    550.0499       32.98277 592.8971       41.29712 62.68581 1.885388 65.05449 2.275627 -2.368675      2.955193 0.16 
1 1 1 6   16 15 o 133.8983 2.086806  2508.442       78.06708 46.97265      152.1  2495.359       92.09804 2541.837       147.1429 133.5073 2.469077 134.4672 3.920813 -0.9599152     4.633477 0.17 
1 1 1 6   16 16 o 59.60302 1.539184  497.0815       25.60979 64.90208      -97.7  515.7145       32.80129 467.9890       40.98638 60.68206 1.937209 57.74744 2.546628 2.934624       3.199702 0.10 
1 1 1 6   16 17 o 65.35242 1.533599  597.2819       28.00169 61.97608      -10.7  581.0033       35.72699 623.2079       45.08745 64.40126 1.987978 66.65735 2.425053 -2.256088      3.135752 0.11 
1 1 1 6   16 18 o 162.6441 2.902770  3713.131       131.9052 59.02499      174.7  3534.892       181.0165 3914.926       192.6067 158.2658 4.097185 166.5943 4.138095 -8.328476      5.823294 0.28 
1 1 1 6   16 19 o 37.12158 1.979105  193.5997       20.45190 37.48329      24.3   192.6355       23.80290 196.3192       39.97572 36.99012 2.314812 37.07989 3.917932 -0.8976364E-01 4.550664 0.04 
1 1 1 6   16 20 o 21.37842 2.636426  65.23715       15.41392 52.60348      58.7   75.39223       18.65973 43.42155       27.34938 22.94342 2.981403 17.30716 5.221713 5.636257       6.012907 0.04 
1 1 1 6   16 21 o 43.04462 1.731673  260.2306       20.78300 28.40174      -102.6 249.0452       26.49122 278.1344       33.51564 42.02689 2.264492 44.33268 2.718985 -2.305790      3.538475 0.05 
1 1 1 6   16 22 o 80.89189 1.586016  917.7552       35.84457 27.55548      -10.9  951.7457       48.75609 877.7742       52.87821 82.21936 2.124261 78.87140 2.402443 3.347961       3.206901 0.10 
1 1 1 6   16 23 o 39.13456 1.820222  215.8675       19.84743 30.10552      149.8  234.6783       25.80961 188.6464       31.04771 40.70714 2.278435 36.26671 3.093663 4.440430       3.842137 0.06 
1 1 1 6   16 24 o 33.09228 2.294813  155.8757       21.08562 24.07169      -66.3  117.3905       30.30650 191.9832       29.35538 28.15626 3.961996 36.55038 2.898364 -8.394121      4.908964 0.04 
1 1 1 6   16 25 o 32.33052 1.959416  148.4683       17.61597 4.995444      -83.5  155.2959       22.80818 138.3738       27.73324 32.90076 2.499984 30.75447 3.278081 2.146288       4.122589 0.01 
1 1 1 6   16 26 o 27.14836 2.082271  105.4469       15.67343 35.37029      -177.9 108.9179       20.97450 101.0579       23.58570 27.34619 2.784044 26.11517 3.306552 1.231024       4.322521 0.05 
1 1 1 6   16 27 f 11.82880 3.922164  20.62682       15.11216 20.82597      49.5   -1.868661      24.59393 34.27271       19.15496 10.13155 4.464315 14.75235 4.350763 -4.620802      6.233719 0.01 
1 1 1 6   16 28 o 42.14941 2.230832  256.3476       26.17701 19.57790      92.3   212.7428       35.88554 305.9371       38.26907 37.55527 3.458924 45.45883 3.030442 -7.903564      4.598666 0.05 
1 1 1 6   16 29 o 38.82869 3.425334  228.7845       36.77859 20.28702      -19.3  228.7845       36.77859 0.000000       0.000000 38.82869 3.425334 ?        ?        ?              ?        0.04 
1 1 1 6   17 0  o 108.0167 1.498666  1630.304       45.22793 54.21176      17.9   1820.351       70.37105 1496.551       59.03562 114.1228 2.207043 103.4801 2.041955 10.64264       3.006763 0.15 
1 1 1 6   17 1  o 178.8151 1.868965  4468.497       93.37189 46.04330      -21.5  4346.667       144.6794 4555.459       122.2355 176.3092 2.937113 180.5223 2.423570 -4.213043      3.807929 0.21 
1 1 1 6   17 2  o 201.4232 2.054183  5670.521       115.6005 15.46497      19.8   5635.120       182.7887 5694.118       149.2350 200.7154 3.259553 201.8078 2.646806 -1.092392      4.198841 0.08 
1 1 1 6   17 3  o 136.5484 3.386671  2608.677       129.2023 24.84664      -29.6  2608.677       129.2023 0.000000       0.000000 136.5484 3.386671 ?        ?        ?              ?        0.09 
1 1 1 6   17 4  o 172.6530 2.381066  4167.722       114.8567 93.03002      168.8  4197.822       140.0535 4105.898       200.7170 173.2402 2.893572 171.2144 4.195974 2.025803       5.096956 0.39 
1 1 1 6   17 6  o 118.5858 2.302992  1966.498       76.30203 78.08504      -76.2  0.000000       0.000000 1966.498       76.30203 ?        ?        118.5858 2.302992 ?              ?        0.28 
1 1 1 6   17 7  o 99.52205 1.498905  1384.299       41.67774 60.86235      136.0  1398.934       58.17824 1368.871       59.73503 100.0242 2.081827 98.94006 2.160957 1.084145       3.000623 0.19 
1 1 1 6   17 8  o 150.4754 2.648244  3168.219       111.3357 32.89444      168.0  3063.191       156.0601 3277.080       158.8827 147.7880 3.782674 152.9186 3.718822 -5.130554      5.304552 0.16 
1 1 1 6   17 9  o 107.0964 1.557260  1603.197       46.59579 68.37543      -134.6 1586.887       63.89754 1621.720       68.09541 106.5219 2.147012 107.6779 2.263500 -1.156013      3.119791 0.23 
1 1 1 6   17 10 o 13.04490 2.726982  24.71027       9.618356 26.29383      -151.9 20.93080       11.16334 35.60025       18.94926 12.02479 3.247238 15.66701 4.230669 -3.642222      5.333209 0.01 
1 1 1 6   17 11 o 57.24990 1.403205  458.1092       22.44433 100.2991      137.5  456.1099       29.15326 461.0186       35.16840 57.08459 1.830287 57.36656 2.198302 -0.2819672     2.860503 0.18 
1 1 1 6   17 12 o 152.3687 1.918926  3246.767       81.68925 49.92622      -17.8  3203.417       112.5453 3295.034       118.7569 151.2710 2.662937 153.4055 2.770812 -2.134460      3.842997 0.22 
1 1 1 6   17 13 f 157.1653 1.960870  3454.931       86.10260 57.99336      27.8   3416.995       118.4171 3497.487       125.4193 156.2104 2.713275 158.0213 2.840782 -1.810928      3.928346 0.25 
1 1 1 6   17 14 o 49.26210 1.867751  339.9184       25.65993 82.40491      -77.7  323.8885       30.91070 375.4510       46.02115 48.04984 2.309294 51.64858 3.205040 -3.598743      3.950332 0.11 
1 1 1 6   17 16 o 146.7626 1.914199  3014.093       78.48984 65.76044      -26.2  3039.564       108.5097 2986.140       113.6730 147.2682 2.637235 145.9404 2.787860 1.327789       3.837600 0.26 
1 1 1 6   17 17 f 149.6420 2.297569  3137.367       96.05788 37.65971      -170.0 3026.906       159.7634 3199.908       120.2135 146.5273 3.906030 151.0069 2.849350 -4.479630      4.834859 0.17 
1 1 1 6   17 18 o 37.92133 1.771700  201.7591       18.71899 82.85332      52.6   191.2844       22.39770 226.0247       34.09016 36.87914 2.183535 39.97738 3.075766 -3.098240      3.772023 0.10 
1 1 1 6   17 19 o 58.92797 1.686690  486.7518       27.74090 30.09828      -133.6 515.1901       33.29851 422.2391       50.15290 60.58928 1.969680 54.60886 3.302607 5.980419       3.845368 0.07 
1 1 1 6   17 20 o 39.94424 1.840252  224.2575       20.48207 21.66868      94.8   224.7752       23.98731 222.8643       39.35189 39.94495 2.157364 39.48030 3.607402 0.4646454      4.203281 0.04 
1 1 1 6   17 21 o 62.39596 1.548514  545.8090       26.99495 30.88337      -45.8  554.1498       35.15240 533.8196       42.14529 62.76360 2.007221 61.49324 2.458028 1.270359       3.173458 0.09 
1 1 1 6   17 22 o 52.05060 1.581342  380.5984       22.96986 22.78231      167.1  380.6628       29.75797 380.5034       36.12996 51.95548 2.054082 51.82719 2.502560 0.1282883      3.237601 0.05 
1 1 1 6   17 23 o 11.27177 3.669160  17.84503       13.24963 23.34208      -102.5 10.39168       16.30050 32.35864       22.74641 10.28097 3.981824 14.90386 4.804023 -4.622891      6.239676 0.01 
1 1 1 6   17 24 o 28.62103 2.014764  116.4884       16.00798 9.168294      169.7  123.3990       20.20671 104.8421       26.23196 29.32870 2.489494 26.62401 3.620219 2.704685       4.393582 0.01 
1 1 1 6   17 25 o 13.75460 3.930948  28.81862       15.86067 20.01851      -65.9  19.67012       22.54911 37.77692       22.31349 12.57987 4.728523 15.61664 4.717591 -3.036769      6.679416 0.01 
1 1 1 6   17 26 o 18.92603 3.201378  53.75061       16.32507 13.52710      -95.8  59.16312       25.11930 49.79288       21.47984 19.21739 4.714606 17.74874 4.362955 1.468647       6.423619 0.01 
1 1 1 6   17 27 o 16.88440 3.291980  43.50688       14.97126 2.626734      2.8    40.21870       23.68077 45.69618       19.32284 15.75240 4.879632 16.97198 4.117536 -1.219586      6.384740 0.00 
1 1 1 6   17 28 o 13.87358 4.943789  29.79163       24.14811 23.97998      83.8   29.79163       24.14811 0.000000       0.000000 13.87358 4.943789 ?        ?        ?              ?        0.02 
1 1 1 6   17 29 o 9.636060 3.946928  7.977908       16.92714 8.821171      -133.3 -1.039270      24.53575 16.16769       23.38300 9.978628 4.425003 11.72991 4.698455 -1.751280      6.454156 0.00 
1 1 1 6   18 0  f 151.1032 1.659628  3190.912       70.06406 72.78790      50.6   3324.028       115.5135 3113.435       88.12538 154.1696 2.681780 149.2377 2.113546 4.931946       3.414531 0.29 
1 1 1 6   18 1  o 289.2021 2.799439  11698.71       226.1951 31.73979      80.0   11949.68       365.9477 11543.54       287.7459 291.9959 4.485711 287.1603 3.586526 4.835663       5.743237 0.25 
1 1 1 6   18 2  o 52.67334 1.622253  388.1248       23.84528 35.80347      6.8    398.7019       27.52985 356.3538       47.71294 53.37593 1.848859 50.34132 3.412521 3.034618       3.881183 0.05 
1 1 1 6   18 3  o 156.2749 1.694275  3413.448       73.97481 31.80767      -165.3 3576.933       121.8856 3318.110       93.07783 159.9048 2.728225 154.0509 2.162575 5.853897       3.481371 0.16 
1 1 1 6   18 4  o 116.3249 1.562552  1891.232       50.78298 57.86169      -35.8  1662.029       91.16077 1994.364       61.15005 108.9341 2.998103 119.4433 1.832417 -10.50918      3.513741 0.22 
1 1 1 6   18 7  o 256.6150 3.297924  9223.923       236.4468 58.59322      -50.7  8658.671       384.9141 9566.480       299.6469 248.0153 5.554878 261.1431 4.106960 -13.12779      6.908241 0.45 
1 1 1 6   18 8  o 141.2293 2.580407  2791.180       101.8178 54.81310      53.6   0.000000       0.000000 2791.180       101.8178 ?        ?        141.2293 2.580407 ?              ?        0.25 
1 1 1 6   18 9  o 48.44433 1.488444  328.3551       20.12198 14.89892      -121.6 329.1275       24.49697 326.7531       35.28052 48.48317 1.811653 48.24623 2.627258 0.2369423      3.191327 0.02 
1 1 1 6   18 10 o 105.2670 1.559618  1549.093       45.86918 44.15934      105.2  1504.811       62.06091 1602.405       68.09595 103.7185 2.141663 107.0195 2.277444 -3.301003      3.126255 0.16 
1 1 1 6   18 11 o 106.9930 1.585743  1600.422       47.40224 73.01284      -11.7  1541.375       63.71687 1673.609       70.93658 104.9643 2.172711 109.3626 2.321617 -4.398300      3.179713 0.24 
1 1 1 6   18 12 o 178.4900 2.478383  4459.802       123.5928 148.1347      -76.9  4415.356       147.5683 4564.231       226.1978 177.5166 2.975385 180.1380 4.494407 -2.621353      5.390047 0.61 
1 1 1 6   18 13 o 145.9368 1.881174  2979.087       76.70167 94.12627      74.9   2995.201       106.2447 2961.548       110.8467 146.2433 2.600283 145.4009 2.728631 0.8423615      3.769204 0.38 
1 1 1 6   18 14 o 232.2113 2.636438  7554.736       171.0456 69.98820      -77.5  7313.113       232.0965 7841.955       253.0493 228.1654 3.640894 236.1995 3.834558 -8.034088      5.287716 0.43 
1 1 1 6   18 15 o 42.71914 1.602108  255.6041       19.08776 36.10147      125.8  264.1681       23.20382 237.6793       33.56961 43.40563 1.918123 41.05868 2.945959 2.346947       3.515376 0.04 
1 1 1 6   18 16 o 35.98742 3.252688  183.4355       32.35152 44.63873      110.0  0.000000       0.000000 183.4355       32.35152 ?        ?        35.98742 3.252688 ?              ?        0.05 
1 1 1 6   18 17 o 116.9733 1.710641  1915.198       55.90574 19.00020      -155.9 1954.540       76.54932 1870.229       81.84103 118.0706 2.320538 115.4550 2.537158 2.615608       3.438323 0.07 
1 1 1 6   18 18 o 100.3766 1.622778  1410.736       45.50953 9.466624      15.0   1464.319       62.04689 1348.345       66.95318 102.1718 2.173592 97.98873 2.445593 4.183098       3.271915 0.03 
1 1 1 6   18 19 o 96.20728 1.620184  1296.905       43.54950 25.94273      118.9  1352.634       58.72480 1228.805       64.91615 98.14208 2.141684 93.42350 2.489275 4.718582       3.283794 0.10 
1 1 1 6   18 20 o 16.46135 2.966420  39.46198       13.14122 19.97630      -50.3  37.72887       14.51776 47.32286       30.91884 16.01700 3.351985 17.98221 5.576607 -1.965212      6.506485 0.01 
1 1 1 6   18 21 o 21.22635 2.502914  64.49318       14.55829 48.70554      -164.4 73.70489       16.69345 35.23433       29.75120 22.67188 2.687624 16.00469 5.502841 6.667196       6.124099 0.05 
1 1 1 6   18 22 o 31.78006 1.830930  142.6404       16.18807 19.35902      145.7  134.3405       19.98157 158.4923       27.61421 30.73024 2.345012 33.21033 3.008718 -2.480087      3.814639 0.03 
1 1 1 6   18 23 f 34.20901 1.750635  165.3931       16.67632 24.24773      11.0   168.6344       21.16782 160.0898       27.07583 34.42569 2.212524 33.30634 2.939821 1.119350       3.679376 0.05 
1 1 1 6   18 24 f 40.32271 1.694119  229.9519       19.04301 5.875452      -124.9 217.5704       23.85328 251.7117       31.62201 39.05756 2.194739 41.79383 2.722937 -2.736271      3.497323 0.01 
1 1 1 6   18 25 o 33.14098 1.804933  156.1682       16.64926 7.747386      82.7   155.8461       20.85608 156.7341       27.64422 32.93592 2.280563 32.67319 3.064074 0.2627296      3.819623 0.01 
1 1 1 6   18 26 o 19.30632 2.919428  55.57557       15.25612 9.388119      122.4  93.99642       23.04757 25.61180       20.35353 24.96689 3.391697 13.11413 4.549545 11.85276       5.674678 0.01 
1 1 1 6   18 27 o 12.01972 4.554492  19.28817       21.01569 9.180547      -45.0  19.28817       21.01569 0.000000       0.000000 12.01972 4.554492 ?        ?        ?              ?        0.01 
1 1 1 6   18 28 o 11.78071 4.088467  20.80375       16.43779 17.73755      31.3   15.96717       22.71108 26.12497       23.82176 11.64268 4.641530 13.19867 4.879838 -1.555982      6.734732 0.01 
1 1 1 6   18 29 o 16.65986 4.990024  47.83849       25.04308 10.43109      -143.1 0.000000       0.000000 47.83849       25.04308 ?        ?        16.65986 4.990024 ?              ?        0.01 
1 1 1 6   19 0  o 204.3524 2.086609  5839.236       119.1329 5.153017      125.7  5480.295       178.6886 6126.450       159.8412 197.8395 3.232757 209.2461 2.734139 -11.40656      4.233938 0.04 
1 1 1 6   19 1  f 138.1627 2.067933  2669.205       79.82484 31.69044      37.6   2582.198       94.52088 2885.587       149.0596 135.8627 2.490100 143.4507 3.722318 -7.588089      4.478420 0.16 
1 1 1 6   19 2  o 192.0759 1.984737  5158.579       106.5091 32.35065      -156.5 4870.871       160.2781 5386.104       142.5321 186.5216 3.075632 196.2009 2.600165 -9.679337      4.027452 0.22 
1 1 1 6   19 3  o 94.70706 1.284751  1253.493       33.99478 2.827276      -24.8  1162.301       52.04436 1321.353       44.89565 91.16877 2.043228 97.22392 1.652800 -6.055153      2.628027 0.01 
1 1 1 6   19 4  f 124.0883 1.463734  2152.183       50.74623 23.89448      -6.0   2075.706       78.52437 2207.028       66.49773 121.8144 2.307252 125.6363 1.894439 -3.821945      2.985350 0.11 
1 1 1 6   19 5  o 142.5843 2.056186  2843.177       81.91152 87.60490      72.8   0.000000       0.000000 2843.177       81.91152 ?        ?        142.5843 2.056186 ?              ?        0.41 
1 1 1 6   19 6  o 240.6113 3.093686  8108.445       207.9712 71.12120      -153.7 8263.358       362.3016 8032.314       253.9839 242.2752 5.352423 239.3221 3.798505 2.953156       6.563312 0.52 
1 1 1 6   19 7  o 98.37677 2.071330  1353.628       56.93151 103.9343      10.0   1353.628       56.93151 0.000000       0.000000 98.37677 2.071330 ?        ?        ?              ?        0.34 
1 1 1 6   19 8  o 113.7936 2.307994  1811.785       73.37760 32.84562      165.2  0.000000       0.000000 1811.785       73.37760 ?        ?        113.7936 2.307994 ?              ?        0.13 
1 1 1 6   19 9  o 76.17936 1.920013  812.1469       40.83250 31.34749      -18.7  812.1469       40.83250 0.000000       0.000000 76.17936 1.920013 ?        ?        ?              ?        0.08 
1 1 1 6   19 10 o 132.7948 1.756417  2465.983       65.16574 19.27891      -17.3  2410.385       88.84090 2530.738       95.87739 131.2282 2.423120 134.4500 2.552375 -3.221832      3.519393 0.08 
1 1 1 6   19 11 o 38.82541 1.895365  211.3506       20.49771 26.30984      -83.5  211.3506       20.49771 0.000000       0.000000 38.82541 1.895365 ?        ?        ?              ?        0.03 
1 1 1 6   19 12 o 89.80733 1.522730  1127.713       38.20724 58.09859      132.2  1198.966       52.75810 1049.131       55.40544 92.56763 2.039948 86.54180 2.293499 6.025826       3.069451 0.16 
1 1 1 6   19 13 o 80.40485 1.638554  904.1849       36.80899 25.84214      -44.8  875.2792       43.48861 977.2037       69.11977 79.08857 1.968117 83.42397 2.970258 -4.335403      3.563133 0.06 
1 1 1 6   19 14 o 44.05461 1.596329  271.8193       19.61579 69.60876      -141.3 313.6206       24.31478 193.9026       33.19638 47.30622 1.843203 37.02050 3.242194 10.28571       3.729507 0.09 
1 1 1 6   19 15 o 18.53522 4.253757  50.39361       21.56071 26.18095      87.9   72.41659       33.44798 34.73732       28.20176 22.15190 5.443846 16.07181 5.358809 6.080090       7.638868 0.02 
1 1 1 6   19 16 o 57.86047 1.532966  468.7473       24.75954 62.05223      -125.2 475.4669       31.38428 457.6719       40.29204 58.23509 1.931603 57.05883 2.533787 1.176258       3.186090 0.12 
1 1 1 6   19 17 o 37.76369 1.883721  200.3194       19.81202 11.96617      108.9  220.5727       25.42084 168.9845       31.61957 39.57899 2.308895 34.46123 3.325337 5.117760       4.048316 0.02 
1 1 1 6   19 18 o 55.80318 1.533422  436.4885       23.88469 11.54325      163.6  446.1507       30.08668 420.0213       39.27777 56.36506 1.913301 54.56881 2.583608 1.796249       3.214927 0.03 
1 1 1 6   19 19 o 11.80001 3.455886  20.14147       12.12139 9.662066      101.6  14.35081       12.50267 110.7638       49.46021 10.45204 3.568060 26.83573 6.634736 -16.38369      7.533311 0.01 
1 1 1 6   19 20 o 66.63895 1.528416  622.8580       28.45644 12.63029      -144.3 664.5642       37.46625 565.9974       43.74672 68.71914 1.953406 63.27002 2.479582 5.449120       3.156600 0.04 
1 1 1 6   19 21 o 16.10666 2.823398  37.89147       12.24247 8.627662      133.2  50.37793       14.42738 5.775408       23.13817 18.62044 2.864930 11.01391 4.572989 7.606526       5.396299 0.01 
1 1 1 6   19 22 o 11.10329 3.547552  17.57554       12.42354 18.11907      73.5   19.62486       14.35842 11.47169       24.78015 11.75397 3.819131 11.93790 4.817565 -0.1839371     6.147739 0.01 
1 1 1 6   19 23 o 33.45538 1.886029  158.8430       17.55751 13.03625      -117.1 160.0522       20.40429 155.3939       34.46154 33.49136 2.192667 32.28440 3.899503 1.206963       4.473691 0.03 
1 1 1 6   19 24 o 28.45165 1.931985  115.4168       15.26646 14.95492      -47.8  108.7104       18.65874 128.9985       26.55300 27.43649 2.460214 29.55466 3.270360 -2.118176      4.092421 0.03 
1 1 1 6   19 25 o 15.02842 3.412229  34.68165       13.99890 6.529628      -162.9 18.78019       18.67667 55.06907       21.14765 11.81064 4.328671 18.70458 4.154774 -6.893945      5.999961 0.01 
1 1 1 6   19 26 o 18.37516 3.570560  52.25895       17.67003 18.10134      162.6  69.64749       21.93180 20.09025       29.83042 21.12599 3.857859 13.10996 5.287445 8.016026       6.545238 0.02 
1 1 1 6   19 27 o 8.554991 3.619697  3.244929       14.92169 7.984343      141.0  -14.28089      19.67321 26.98434       22.89660 7.827113 3.653203 13.28768 4.804284 -5.460564      6.035481 0.00 
1 1 1 6   19 28 o 28.40632 2.647120  119.8183       20.76688 19.11159      13.4   110.9738       29.29428 128.7533       29.44390 26.27797 4.125842 28.62600 3.773286 -2.348038      5.591087 0.03 
1 1 1 6   20 0  o 57.04525 1.296080  454.8012       20.65675 48.91752      -171.2 506.0325       35.03154 427.4929       25.57635 60.11403 2.088974 55.27315 1.658078 4.840885       2.667027 0.11 
1 1 1 6   20 1  o 52.13385 1.191806  379.8318       17.35946 32.00218      -2.4   388.4075       30.79145 375.8360       21.01813 52.65579 2.097214 51.83363 1.452781 0.8221550      2.551251 0.07 
1 1 1 6   20 2  o 113.4744 1.549714  1799.982       49.13153 64.69541      44.3   2043.047       77.98229 1639.991       63.26758 120.8440 2.309725 108.2842 2.091248 12.55981       3.115789 0.27 
1 1 1 6   20 3  o 113.1855 1.403075  1790.626       44.36930 61.57566      176.2  2049.939       77.66627 1664.995       54.05919 121.0474 2.296497 109.1246 1.773112 11.92287       2.901349 0.26 
1 1 1 6   20 4  o 125.8877 1.666992  2215.639       58.63103 93.42840      160.2  2066.317       114.6093 2268.570       68.23592 121.3718 3.383104 127.3658 1.917562 -5.994064      3.888758 0.40 
1 1 1 6   20 5  o 184.5138 1.922376  4761.299       99.10104 27.55548      8.0    4682.098       154.7153 4816.403       129.0502 182.8210 3.028980 185.5081 2.489917 -2.687073      3.921021 0.19 
1 1 1 6   20 6  o 148.7014 1.858757  3092.295       77.22331 65.44128      37.5   3002.642       105.8298 3194.395       112.9368 146.4558 2.586370 151.0487 2.676133 -4.592926      3.721692 0.35 
1 1 1 6   20 7  o 71.20210 2.436393  710.4158       48.39614 30.23212      -35.4  710.4158       48.39614 0.000000       0.000000 71.20210 2.436393 ?        ?        ?              ?        0.08 
1 1 1 6   20 8  o 96.62514 1.490075  1305.237       40.22622 55.82467      -73.6  1268.536       54.48804 1349.201       59.63692 95.22507 2.048043 98.19717 2.173729 -2.972092      2.986566 0.19 
1 1 1 6   20 9  o 177.0238 2.114504  4384.736       104.5806 33.41967      170.9  4405.612       147.0953 4363.397       148.7167 177.3062 2.969368 176.4456 3.016740 0.8605194      4.232950 0.19 
1 1 1 6   20 10 o 153.5696 2.739421  3304.078       117.5371 66.30121      -23.0  3452.774       163.5649 3145.309       169.0141 156.7926 3.733822 149.5245 4.049485 7.268143       5.508154 0.32 
1 1 1 6   20 11 o 20.03476 2.139782  56.81614       11.79224 55.89572      132.7  51.91880       13.78284 70.19296       22.77902 19.06833 2.659358 22.03505 3.839551 -2.966715      4.670582 0.04 
1 1 1 6   20 12 o 99.44007 1.748769  1383.317       48.58527 81.38172      -170.6 1353.103       58.40559 1451.196       87.54328 98.31469 2.126303 101.6518 3.086030 -3.337105      3.747632 0.25 
1 1 1 6   20 13 o 65.28621 1.490419  596.1104       27.18571 23.61543      -17.1  617.3042       35.09593 564.3166       42.98559 66.38618 1.894142 63.41434 2.430690 2.971836       3.081562 0.05 
1 1 1 6   20 14 o 77.12189 1.517100  831.9949       32.68908 37.50991      152.5  827.2142       42.40717 838.9951       51.31478 76.83869 1.977012 77.33379 2.377818 -0.4950943     3.092345 0.10 
1 1 1 6   20 15 o 119.8917 1.723608  2012.130       57.73489 23.62488      -24.0  2068.924       79.72492 1949.500       83.72047 121.4645 2.349275 117.8682 2.542285 3.596313       3.461547 0.10 
1 1 1 6   20 16 o 24.52263 2.080190  84.92181       14.11781 35.97118      -42.9  92.85275       16.21579 60.08279       28.69744 25.62244 2.289293 20.12905 5.098131 5.493387       5.588542 0.03 
1 1 1 6   20 17 o 9.770572 3.299795  12.59327       10.69043 10.78206      171.9  12.74749       11.66192 11.78162       26.75383 9.967194 3.444474 12.56014 5.027514 -2.592946      6.094283 0.00 
1 1 1 6   20 18 o 27.83803 2.028007  109.4467       15.66497 17.10193      -9.2   103.1392       16.42458 172.9442       52.11303 26.99360 2.196799 34.02883 5.681542 -7.035236      6.091457 0.02 
1 1 1 6   20 19 o 36.88190 1.858373  191.6144       19.08778 26.08881      98.6   207.0136       24.57695 168.2060       30.30154 38.25449 2.310274 34.26138 3.202661 3.993111       3.948975 0.05 
1 1 1 6   20 20 f 57.71757 1.516857  467.9447       24.43919 4.307468      -32.5  506.3329       31.69275 411.6315       38.38540 59.94852 1.894595 53.85423 2.558462 6.094288       3.183586 0.01 
1 1 1 6   20 21 o 15.46517 4.046045  36.14420       17.67989 36.68851      56.7   37.48780       26.79908 35.10876       23.52578 15.94926 5.219976 15.38717 4.877844 0.5620947      7.144334 0.03 
1 1 1 6   20 22 o 12.66132 3.149352  24.04559       11.09459 11.38333      -81.9  21.84750       12.76519 30.83339       22.43207 12.11275 3.546196 14.45786 4.777987 -2.345113      5.950182 0.01 
1 1 1 6   20 23 o 9.992039 3.457986  13.54776       11.75530 10.63178      -103.2 10.90624       13.16378 23.94789       26.12000 9.655128 3.616271 13.56714 5.091381 -3.912012      6.244965 0.01 
1 1 1 6   20 24 o 17.42189 3.307992  46.03015       15.51296 3.158423      -56.5  47.59022       18.41979 42.22391       28.77136 17.49875 3.870387 16.23032 5.412679 1.268427       6.654096 0.00 
1 1 1 6   20 25 o 9.016641 3.737316  5.245684       15.41723 14.18080      150.1  13.18853       17.82146 -18.37914      30.73545 10.68807 4.156801 9.865120 4.591629 0.8229494      6.193710 0.01 
1 1 1 6   20 26 o 21.77481 2.902004  71.17213       17.21566 18.26600      97.0   74.84193       23.37421 66.82110       25.45147 21.70377 4.002114 20.07965 4.631228 1.624117       6.120882 0.03 
1 1 1 6   20 27 o 18.47402 3.549630  53.67660       17.65565 20.05445      -50.0  38.53815       24.05177 71.36624       25.99955 15.08742 4.945604 20.63641 4.624242 -5.548995      6.770718 0.02 
1 1 1 6   20 28 o 31.74336 3.560776  156.9981       31.03599 7.956677      -109.6 0.000000       0.000000 156.9981       31.03599 ?        ?        31.74336 3.560776 ?              ?        0.02 
1 1 1 6   21 0  o 89.43677 1.421616  1118.133       35.52297 54.86487      -93.9  1429.413       61.46115 961.9878       43.53012 101.0788 2.176356 82.93724 1.878579 18.14152       2.874993 0.19 
1 1 1 6   21 1  o 195.4443 2.021296  5343.154       110.3732 71.11478      19.3   5382.229       177.5054 5318.522       140.9305 195.9552 3.242230 194.9114 2.587957 1.043823       4.148443 0.49 
1 1 1 6   21 2  o 52.19873 1.265956  380.8275       18.46245 81.73035      176.9  478.4089       32.69297 335.1363       22.37111 58.44801 2.005014 48.93133 1.638713 9.516674       2.589491 0.17 
1 1 1 6   21 3  o 16.74214 1.707792  39.60068       7.876602 21.71422      -152.1 36.57114       23.95336 39.96798       8.340423 16.08465 4.893933 16.80948 1.804116 -0.7248306     5.215881 0.01 
1 1 1 6   21 4  o 124.2620 1.477298  2158.624       51.28816 34.04795      -175.7 2408.032       88.49979 2032.500       62.93397 131.1638 2.415002 120.5506 1.868551 10.61323       3.053476 0.17 
1 1 1 6   21 5  o 93.42576 1.650665  1220.469       43.08601 2.813206      -91.6  0.000000       0.000000 1220.469       43.08601 ?        ?        93.42576 1.650665 ?              ?        0.01 
1 1 1 6   21 6  o 51.99958 1.125312  377.9007       16.34871 29.48163      -35.0  451.4623       28.23306 340.7911       20.05281 56.78851 1.781658 49.35149 1.455926 7.437016       2.300875 0.06 
1 1 1 6   21 7  o 149.7188 1.660953  3134.600       69.47756 62.46041      -99.6  2988.903       105.5620 3245.948       92.28349 146.0906 2.586274 152.2994 2.168777 -6.208801      3.375264 0.32 
1 1 1 6   21 8  o 42.34493 4.254421  254.7567       49.65169 51.51331      69.6   0.000000       0.000000 254.7567       49.65169 ?        ?        42.34493 4.254421 ?              ?        0.08 
1 1 1 6   21 9  o 107.9237 1.812245  1629.342       54.64425 41.72523      91.6   1610.658       87.30557 1641.375       70.06516 107.1463 2.919166 108.2743 2.316146 -1.127991      3.726400 0.16 
1 1 1 6   21 10 o 95.22188 1.523573  1267.983       40.53320 62.78891      -150.8 1265.595       55.05098 1270.810       59.90084 95.08949 2.072152 95.26854 2.250467 -0.1790466     3.059153 0.20 
1 1 1 6   21 11 o 78.96291 1.488384  871.9899       32.83590 53.03590      52.7   888.9629       43.75001 850.0963       49.68879 79.69473 1.964888 77.87309 2.286287 1.821640       3.014613 0.14 
1 1 1 6   21 12 o 83.57218 1.855451  977.5340       43.32335 54.40409      36.3   1020.172       74.42821 955.6841       53.27975 85.16879 3.133193 82.55740 2.312189 2.611382       3.893984 0.15 
1 1 1 6   21 13 o 92.65975 1.580749  1201.268       40.92275 75.05627      -124.9 1233.530       54.69678 1160.247       61.67694 93.84158 2.086199 90.93543 2.429787 2.906143       3.202513 0.24 
1 1 1 6   21 14 o 63.39887 1.620560  562.9374       28.68147 40.89055      103.1  595.2496       34.40131 489.2703       51.94323 65.16429 1.891535 58.88175 3.169134 6.282543       3.690706 0.10 
1 1 1 6   21 15 o 85.90691 1.546051  1033.175       37.10760 39.63615      -21.7  1063.619       49.40646 993.7778       56.20446 87.09539 2.030382 84.09286 2.394657 3.002533       3.139559 0.13 
1 1 1 6   21 16 o 44.18153 1.594550  273.8352       19.65065 41.30595      118.0  317.1192       24.37803 193.5334       33.20455 47.51787 1.839722 36.85854 3.257908 10.65933       3.741462 0.08 
1 1 1 6   21 17 o 38.97401 1.808079  213.6282       19.63443 9.533327      -23.1  206.3035       20.87853 269.6525       57.74226 38.27606 1.958884 42.96201 4.897975 -4.685947      5.275167 0.02 
1 1 1 6   21 18 o 27.52513 1.849717  106.9319       14.14219 19.33507      8.8    117.5537       16.63445 79.23583       26.86076 28.82835 2.079243 23.10604 4.319624 5.722315       4.793996 0.03 
1 1 1 6   21 19 o 31.92098 1.733476  143.6562       15.40183 35.74562      114.7  148.6257       18.65405 133.0126       27.29980 32.40756 2.071069 30.35384 3.270667 2.053726       3.871252 0.06 
1 1 1 6   21 20 o 26.29642 3.817918  102.1627       27.23095 13.85365      -116.0 0.000000       0.000000 102.1627       27.23095 ?        ?        26.29642 3.817918 ?              ?        0.02 
1 1 1 6   21 21 o 26.05790 1.896857  96.49494       13.71515 31.46091      -53.3  85.29408       16.16938 125.2220       25.89486 24.36109 2.407094 29.27474 3.219046 -4.913652      4.019497 0.05 
1 1 1 6   21 22 o 31.29948 1.764344  139.0468       15.36629 9.015823      41.5   150.2327       18.63907 115.3142       27.14947 32.44438 2.066990 27.81003 3.576946 4.634348       4.131222 0.02 
1 1 1 6   21 23 o 21.02043 2.214634  63.88207       12.81111 8.683851      -163.2 86.45151       15.71615 19.18486       22.11700 24.44547 2.329229 12.31261 4.670732 12.13286       5.219296 0.01 
1 1 1 6   21 24 o 20.56677 3.464878  64.72041       19.20280 20.63755      -177.5 64.72041       19.20280 0.000000       0.000000 20.56677 3.464878 ?        ?        ?              ?        0.03 
1 1 1 6   21 25 o 17.69078 3.319244  48.26600       15.80334 11.78997      157.1  70.27769       20.96612 19.30727       24.04812 21.23453 3.666486 12.28033 4.813415 8.954192       6.050791 0.01 
1 1 1 6   21 26 o 26.41024 3.983393  110.9738       28.47915 11.24385      58.9   0.000000       0.000000 110.9738       28.47915 ?        ?        26.41024 3.983393 ?              ?        0.02 
1 1 1 6   21 27 o 21.35334 4.482154  76.42699       25.88664 6.284614      43.7   0.000000       0.000000 76.42699       25.88664 ?        ?        21.35334 4.482154 ?              ?        0.01 
1 1 1 6   22 0  o 71.29929 1.338738  710.6243       26.66808 35.36750      39.6   750.7109       56.18462 698.9666       30.29864 73.15281 2.753923 70.70470 1.533784 2.448112       3.152235 0.11 
1 1 1 6   22 1  o 35.98647 1.359421  181.2911       13.64339 66.27809      -105.5 173.4599       31.21694 183.1401       15.16882 35.02338 3.226465 36.16125 1.504691 -1.137875      3.560080 0.10 
1 1 1 6   22 2  o 83.63574 1.283331  977.7664       29.98757 13.20025      9.2    988.0848       51.34654 972.4252       36.94247 83.99754 2.189799 83.39333 1.585564 0.6042099      2.703560 0.05 
1 1 1 6   22 3  o 29.63553 1.414120  123.0617       11.67495 35.51756      40.6   100.7304       23.30160 130.5467       13.49040 26.61195 3.197996 30.51394 1.587861 -3.901991      3.570502 0.04 
1 1 1 6   22 4  f 42.70137 1.227226  255.0805       14.62603 46.87711      43.2   424.3105       28.60669 195.1856       17.01860 55.04406 1.862827 37.32431 1.635979 17.71975       2.479223 0.08 
1 1 1 6   22 5  o 147.3364 1.647357  3035.807       67.81233 30.56228      109.1  3025.927       107.7527 3042.286       87.25933 146.9735 2.624087 147.4411 2.118276 -0.4676056     3.372377 0.17 
1 1 1 6   22 6  o 82.66553 1.802519  955.9164       41.63083 80.56367      -45.6  0.000000       0.000000 955.9164       41.63083 ?        ?        82.66553 1.802519 ?              ?        0.24 
1 1 1 6   22 7  o 118.7677 1.934791  1973.749       64.20123 10.88603      -77.5  1965.779       75.92484 1993.748       120.2643 118.4882 2.293495 119.0696 3.619343 -0.5813446     4.284830 0.05 
1 1 1 6   22 8  o 143.4789 1.621555  2879.312       65.00255 13.68660      122.0  2938.758       104.2265 2841.472       83.15636 144.8174 2.576003 142.4754 2.089030 2.341995       3.316601 0.07 
1 1 1 6   22 9  o 106.0579 1.581588  1573.309       46.86483 62.86442      109.4  1601.924       65.10545 1542.538       67.51390 106.9576 2.178688 104.9416 2.302685 2.015923       3.170022 0.23 
1 1 1 6   22 10 o 103.9259 1.807257  1511.525       52.47528 22.44471      137.7  1438.783       80.63799 1564.956       69.11089 101.2180 2.854335 105.6821 2.340637 -4.464104      3.691316 0.08 
1 1 1 6   22 11 o 122.0836 2.403642  2089.235       81.98566 76.28642      4.0    2140.796       120.8800 2045.310       111.5693 123.2922 3.512781 120.5624 3.315391 2.729782       4.830264 0.31 
1 1 1 6   22 12 o 20.76455 2.227118  61.12146       12.71877 50.69808      -148.4 57.09790       14.49797 74.56271       26.49854 19.99599 2.661098 22.58856 4.356661 -2.592566      5.105090 0.04 
1 1 1 6   22 13 o 22.09182 2.190125  69.09947       13.34020 19.59649      102.2  73.46080       15.26635 55.01344       27.43594 22.74984 2.439926 19.29914 5.035896 3.450697       5.595845 0.02 
1 1 1 6   22 14 o 56.02877 1.514262  439.8217       23.68234 64.61855      -24.1  449.4986       29.98700 423.7821       38.60681 56.59506 1.899150 54.85284 2.525930 1.742222       3.160236 0.15 
1 1 1 6   22 15 o 63.62431 1.614613  567.6371       28.67816 52.32257      156.6  587.3160       34.32183 522.1174       52.20002 64.67152 1.901597 60.71078 3.087610 3.960743       3.626211 0.16 
1 1 1 6   22 16 o 32.46521 1.928620  148.5583       17.41462 11.96120      -68.2  157.5784       18.37622 69.07458       54.54911 33.43237 1.976149 21.86612 7.453137 11.56626       7.710669 0.02 
1 1 1 6   22 17 o 54.22803 1.490491  412.7304       22.56067 18.51658      94.3   432.2362       28.65626 380.9297       36.58950 55.42542 1.853151 51.86438 2.532747 3.561039       3.138308 0.06 
1 1 1 6   22 18 o 44.06776 1.549632  273.0131       19.04952 23.15621      140.4  314.8784       24.22752 205.2174       30.83068 47.27068 1.837954 37.87172 2.936716 9.398964       3.464445 0.06 
1 1 1 6   22 19 o 37.39466 2.305826  198.8532       23.97339 34.90961      -27.1  256.6664       39.23668 164.4141       30.28340 42.10670 3.363199 33.68579 3.258343 8.420910       4.682724 0.08 
1 1 1 6   22 20 o 41.46077 1.579279  242.4924       18.26048 30.21288      -127.3 272.1425       22.73016 188.5300       30.66439 43.84492 1.859773 36.04970 3.073835 7.795227       3.592661 0.08 
1 1 1 6   22 21 o 57.69515 1.717854  471.1628       27.66001 28.36662      -43.7  558.7841       41.33830 400.1324       37.21944 62.47052 2.372777 52.75860 2.532420 9.711914       3.470334 0.11 
1 1 1 6   22 22 o 36.08025 1.628871  184.6030       16.37743 26.72640      100.1  195.0484       20.73877 167.2956       26.69541 36.94405 2.016871 33.82588 2.851250 3.118168       3.492477 0.07 
1 1 1 6   22 23 o 12.48944 3.704270  24.11495       13.85326 13.05195      154.6  26.44962       15.17904 12.47429       33.89378 13.03139 3.880565 12.82317 5.441766 0.2082205      6.683682 0.01 
1 1 1 6   22 24 o 11.55165 3.543702  20.56519       12.52580 10.88656      -75.1  10.39652       17.74368 30.66646       17.68477 10.17302 4.086662 13.82784 4.204639 -3.654819      5.863429 0.01 
1 1 1 6   22 25 o 18.63354 4.693315  58.85757       24.41680 7.015499      -17.7  0.000000       0.000000 58.85757       24.41680 ?        ?        18.63354 4.693315 ?              ?        0.01 
1 1 1 6   22 26 o 27.82199 3.806514  123.1960       28.81369 13.33376      18.4   0.000000       0.000000 123.1960       28.81369 ?        ?        27.82199 3.806514 ?              ?        0.03 
1 1 1 6   23 0  o 82.49336 1.598427  951.6993       36.84026 38.41436      172.8  0.000000       0.000000 951.6993       36.84026 ?        ?        82.49336 1.598427 ?              ?        0.14 
1 1 1 6   23 1  o 60.01663 1.326869  503.5664       22.24900 27.97812      175.2  524.6001       47.56949 497.6767       25.17201 61.11386 2.793366 59.63871 1.511921 1.475151       3.176287 0.07 
1 1 1 6   23 2  o 47.67491 1.270392  317.9628       16.90640 61.40525      3.8    293.1118       31.81976 327.7376       19.95627 45.67555 2.503027 48.39076 1.477799 -2.715214      2.906722 0.12 
1 1 1 6   23 3  o 87.76129 1.310594  1076.765       32.13527 39.69114      21.8   1196.602       57.67822 1022.821       38.69791 92.44846 2.233065 85.51737 1.619654 6.931084       2.758597 0.14 
1 1 1 6   23 4  o 106.8586 1.403072  1596.594       41.88905 26.45443      -24.9  1626.710       69.87608 1579.700       52.33563 107.7769 2.320557 106.2639 1.762792 1.513000       2.914175 0.11 
1 1 1 6   23 5  o 104.6297 2.029922  1532.288       59.33966 41.19399      -174.0 0.000000       0.000000 1532.288       59.33966 ?        ?        104.6297 2.029922 ?              ?        0.17 
1 1 1 6   23 6  o 71.66426 3.413166  723.2109       68.14294 69.89233      151.3  0.000000       0.000000 723.2109       68.14294 ?        ?        71.66426 3.413166 ?              ?        0.20 
1 1 1 6   23 7  o 107.3458 1.391419  1611.368       41.73050 29.48807      20.4   1811.099       71.56798 1508.479       51.36641 113.7101 2.252728 103.8293 1.770715 9.880867       2.865347 0.12 
1 1 1 6   23 8  o 38.95296 1.321926  212.4185       14.36577 27.02061      155.2  289.8955       31.04600 191.3099       16.20501 45.41069 2.456157 36.94711 1.573452 8.463581       2.916926 0.04 
1 1 1 6   23 9  o 98.31572 1.347932  1351.797       37.02559 18.42188      -80.7  1391.736       59.34324 1326.339       47.37842 99.67428 2.130970 97.34919 1.741957 2.325089       2.752353 0.07 
1 1 1 6   23 10 o 47.92279 1.439641  321.5499       19.25371 37.78040      -105.2 260.6768       43.03108 336.7872       21.52900 42.86299 3.627285 49.03552 1.573493 -6.172535      3.953869 0.07 
1 1 1 6   23 11 o 63.02178 1.469678  555.7396       25.87758 17.09384      79.5   589.7202       34.04098 509.2189       39.82994 64.85919 1.880522 60.20143 2.372704 4.657764       3.027554 0.05 
1 1 1 6   23 12 o 77.96762 1.727716  851.4129       37.63548 61.82510      -142.7 929.6517       57.46056 792.6315       49.80564 81.31118 2.532436 75.10400 2.376576 6.207184       3.472945 0.20 
1 1 1 6   23 13 o 36.91873 1.659391  191.3392       17.07241 17.89090      92.4   197.9789       20.52634 176.4369       30.75128 37.51875 1.965028 35.21694 3.158886 2.301815       3.720201 0.03 
1 1 1 6   23 14 o 48.68481 1.504383  332.4022       20.43813 12.35770      -36.5  324.2129       24.96818 349.0328       35.58105 48.03044 1.864167 49.70588 2.570860 -1.675442      3.175601 0.03 
1 1 1 6   23 15 o 49.73818 1.546481  347.2161       21.46432 19.18284      151.1  375.0341       26.69129 296.2988       36.11092 51.64227 1.852925 45.68118 2.843474 5.961094       3.393917 0.05 
1 1 1 6   23 16 o 25.27918 1.906824  90.37680       13.36812 42.74909      12.7   96.64790       15.56355 72.73298       26.10557 26.10373 2.153132 22.06842 4.388541 4.035311       4.888279 0.06 
1 1 1 6   23 17 o 10.33636 3.261079  15.12511       10.52636 33.43652      -123.9 14.71533       11.35890 17.61717       28.01155 10.32931 3.399386 13.30296 5.200616 -2.973643      6.213069 0.02 
1 1 1 6   23 18 o 7.084442 3.315019  -15.30109      16.37013 25.03560      32.2   -0.6506416     23.42501 -29.28522      22.88611 10.27919 4.445673 7.791332 3.725184 2.487859       5.800087 0.01 
1 1 1 6   23 19 o 43.82238 1.554144  270.8099       18.99809 36.51149      -93.1  270.6085       23.24969 271.2147       32.95710 43.70224 1.908761 43.43486 2.729614 0.2673759      3.330790 0.11 
1 1 1 6   23 20 o 31.00365 1.753549  136.4527       15.12751 13.98744      72.5   136.3197       17.89497 136.7859       28.31737 30.88706 2.085923 30.39586 3.392234 0.4911995      3.982252 0.03 
1 1 1 6   23 21 o 52.31770 1.511726  387.0600       22.07380 14.79576      -178.1 420.6523       28.73382 338.6887       34.48007 54.35578 1.894967 48.38911 2.559511 5.966671       3.184650 0.06 
1 1 1 6   23 22 o 23.05021 2.290840  77.23683       14.55795 11.44114      83.4   87.16018       15.69306 15.99009       38.98701 24.48590 2.321669 13.70235 5.826419 10.78355       6.271946 0.02 
1 1 1 6   23 23 o 13.26456 3.274647  27.39318       12.06179 5.918303      -113.9 31.43399       15.36394 20.90177       19.47320 14.04635 3.816452 12.06016 4.420030 1.986194       5.839689 0.01 
1 1 1 6   23 24 o 13.42368 4.903365  28.41663       23.93451 4.257657      60.6   0.000000       0.000000 28.41663       23.93451 ?        ?        13.42368 4.903365 ?              ?        0.00 
1 1 1 6   23 25 o 40.66978 3.069553  251.3192       34.62103 7.651749      91.1   0.000000       0.000000 251.3192       34.62103 ?        ?        40.66978 3.069553 ?              ?        0.02 
1 1 1 6   23 26 o 17.17870 4.758059  51.94439       23.61975 5.966515      -75.8  0.000000       0.000000 51.94439       23.61975 ?        ?        17.17870 4.758059 ?              ?        0.01 
1 1 1 6   24 0  f 57.90462 1.312856  468.8064       21.23935 13.94178      103.2  539.1140       46.09275 449.8535       23.93149 61.95197 2.669235 56.69374 1.512209 5.258232       3.067832 0.04 
1 1 1 6   24 1  o 55.07318 1.330589  424.0910       20.47363 21.35481      -4.9   514.6696       45.34055 400.8917       22.94621 60.52585 2.687941 53.51554 1.536278 7.010315       3.095994 0.05 
1 1 1 6   24 2  o 119.0302 1.868584  1982.850       62.14136 48.77447      -133.3 0.000000       0.000000 1982.850       62.14136 ?        ?        119.0302 1.868584 ?              ?        0.24 
1 1 1 6   24 3  o 45.46492 1.366956  289.3081       17.34396 29.08174      -162.1 275.5726       38.36925 292.8354       19.44382 44.18999 3.127983 45.73100 1.523937 -1.541000      3.479463 0.06 
1 1 1 6   24 4  f 43.38754 2.209356  264.3643       26.69374 42.97886      79.9   277.8945       31.36117 228.7845       50.85614 44.45057 2.535769 39.97229 4.639904 4.478283       5.287611 0.08 
1 1 1 6   24 5  o 29.27974 1.417717  120.1811       11.56312 19.74716      -96.1  142.3738       27.79224 115.5354       12.71595 31.67451 3.183661 28.69341 1.592439 2.981106       3.559713 0.02 
1 1 1 6   24 6  o 120.1851 1.491838  2020.584       50.09370 59.65816      -98.3  2204.170       86.03725 1926.433       61.61419 125.3796 2.456116 117.3044 1.879990 8.075180       3.093036 0.29 
1 1 1 6   24 7  o 116.6852 1.592831  1905.159       51.92737 51.77562      92.5   2009.775       79.56897 1827.549       68.53331 119.7244 2.378757 114.2066 2.147829 5.517815       3.204942 0.24 
1 1 1 6   24 8  o 80.96433 1.440645  917.0372       32.58829 42.93322      -153.9 892.0302       67.82830 924.5421       37.15795 79.59736 3.055686 81.27818 1.636315 -1.680824      3.466229 0.14 
1 1 1 6   24 9  o 22.89777 1.491302  73.67703       9.488557 48.31189      -34.7  60.51402       18.60358 78.30524       11.03127 20.46270 3.371346 23.59055 1.684787 -3.127853      3.768883 0.05 
1 1 1 6   24 10 o 8.353683 2.390703  10.02320       5.862558 38.18924      -140.4 -17.05589      15.83775 14.32273       6.310839 6.850646 3.223015 9.905737 2.321099 -3.055090      3.971817 0.01 
1 1 1 6   24 11 o 88.90229 1.522576  1106.638       37.81837 45.99762      -73.1  1137.706       51.23564 1069.449       56.05525 90.06009 2.036240 87.23717 2.301884 2.822914       3.073263 0.19 
1 1 1 6   24 12 o 41.93074 1.580884  246.6856       18.48694 35.33682      155.2  291.7185       23.38677 171.6723       30.18380 45.56908 1.840703 34.71520 3.146153 10.85388       3.645061 0.07 
1 1 1 6   24 13 o 33.51472 2.227414  158.7202       20.73843 15.33082      -65.1  163.9877       22.45991 128.2568       54.01307 34.04226 2.376374 28.81507 6.816501 5.227186       7.218853 0.03 
1 1 1 6   24 14 o 11.12707 3.178697  18.02673       10.37322 13.82573      -7.3   28.66202       11.37324 -34.59689      25.29879 13.95700 3.005562 8.113658 3.889275 5.843341       4.915268 0.01 
1 1 1 6   24 15 o 25.33189 1.983029  90.88640       13.92306 20.58967      33.7   107.3002       16.14514 43.26410       27.50062 27.51257 2.116649 17.06420 5.253733 10.44837       5.664090 0.03 
1 1 1 6   24 16 o 15.19875 2.661811  33.72171       10.89140 17.90668      150.6  33.10524       12.02524 36.53602       25.69361 14.98737 2.976800 15.79960 5.106902 -0.8122263     5.911158 0.02 
1 1 1 6   24 17 o 15.75292 2.678275  36.30416       11.36611 27.11630      -106.2 38.24821       12.70595 28.51729       25.42937 16.11525 2.929910 14.40173 5.078930 1.713516       5.863438 0.03 
1 1 1 6   24 18 o 20.15681 2.331847  58.56880       12.89015 18.86729      6.4    76.78595       14.36840 -16.54963      29.17705 23.13536 2.251348 9.987941 4.586271 13.14742       5.109056 0.03 
1 1 1 6   24 19 o 8.588535 3.220167  8.428906       10.44369 14.44051      159.0  12.70123       11.60763 -9.726508      23.92844 9.764363 3.432448 9.357335 4.241167 0.4070282      5.456115 0.01 
1 1 1 6   24 20 o 23.78207 1.984031  81.12714       13.06284 25.30669      109.9  86.05323       15.37989 68.37241       24.74787 24.39757 2.282802 20.80131 4.396118 3.596252       4.953488 0.05 
1 1 1 6   24 21 o 19.65725 2.244059  56.29150       12.10393 8.517319      -177.0 60.85839       14.26585 44.55528       22.86921 20.32381 2.569704 16.48392 4.723185 3.839891       5.376975 0.01 
1 1 1 6   24 22 o 10.57701 3.351016  16.93042       11.10445 23.43460      -55.6  28.60761       13.46104 -7.942313      19.64587 13.46778 3.533838 8.361916 3.810671 5.105869       5.197040 0.02 
1 1 1 6   24 23 o 7.050581 3.323478  -15.02610      16.98625 5.718919      40.7   0.000000       0.000000 -15.02610      16.98625 ?        ?        7.050581 3.323478 ?              ?        0.00 
1 1 1 6   24 24 o 12.45347 4.748837  23.24129       22.93677 15.11381      -136.9 0.000000       0.000000 23.24129       22.93677 ?        ?        12.45347 4.748837 ?              ?        0.01 
1 1 1 6   24 25 o 13.51119 4.901601  30.86108       23.85967 14.64868      50.2   0.000000       0.000000 30.86108       23.85967 ?        ?        13.51119 4.901601 ?              ?        0.01 
1 1 1 6   25 0  o 73.98149 1.375470  765.4985       28.43053 27.26551      90.7   795.2074       58.29464 756.2267       32.56614 75.21507 2.778819 73.51771 1.585490 1.697357       3.199314 0.09 
1 1 1 6   25 1  o 54.41898 1.363464  414.4464       20.71395 21.00881      -151.8 397.0308       42.12733 419.9994       23.78820 53.09878 2.850118 54.76763 1.556207 -1.668850      3.247300 0.05 
1 1 1 6   25 2  o 60.49487 1.349279  511.8376       22.80505 18.65612      -142.8 612.2562       50.62863 486.2772       25.54307 65.98376 2.752346 58.93336 1.552671 7.050400       3.160094 0.05 
1 1 1 6   25 3  o 51.12810 4.058927  371.4406       57.50497 23.68784      -5.2   0.000000       0.000000 371.4406       57.50497 ?        ?        51.12810 4.058927 ?              ?        0.05 
1 1 1 6   25 4  o 26.06089 1.595926  95.39899       11.56446 32.77636      167.2  148.0415       31.28388 87.06681       12.44605 32.22650 3.532349 24.87229 1.803286 7.354206       3.966022 0.04 
1 1 1 6   25 5  o 67.95245 1.294416  645.8187       24.57479 60.92450      26.7   706.4063       45.38634 620.6881       29.23037 70.94129 2.292905 66.59840 1.570940 4.342896       2.779436 0.18 
1 1 1 6   25 6  o 49.15277 1.283584  338.1476       17.61211 30.98870      22.0   382.1797       35.88527 324.1759       20.21410 52.12847 2.470975 48.10839 1.505767 4.020077       2.893623 0.07 
1 1 1 6   25 7  o 78.67626 1.428642  866.1487       31.40349 27.41198      163.6  852.4990       68.11987 869.8325       35.38826 77.74374 3.142632 78.82599 1.606864 -1.082253      3.529610 0.10 
1 1 1 6   25 8  o 6.861460 2.448145  5.636693       5.923404 28.92590      -136.7 -33.09391      20.70643 9.088649       6.181739 7.101448 3.432828 8.059809 2.492526 -0.9583607     4.242286 0.01 
1 1 1 6   25 9  o 84.68379 1.409973  1003.807       33.35970 5.760233      6.3    1045.908       51.96017 974.2842       43.51165 86.32636 2.154350 83.36626 1.868118 2.960098       2.851507 0.02 
1 1 1 6   25 10 o 35.23501 1.304709  174.0144       12.82178 19.44187      115.9  205.5832       23.60942 160.8089       15.26981 38.18847 2.222403 33.83817 1.619866 4.350296       2.750099 0.03 
1 1 1 6   25 11 o 6.366865 2.219240  5.079332       4.845859 6.411938      9.6    -3.573145      15.34641 6.037596       5.107154 8.070221 3.542269 6.777135 2.280742 1.293086       4.213010 0.00 
1 1 1 6   25 12 o 27.56845 2.250360  107.7452       17.18240 34.44650      48.1   113.8612       18.03737 47.78119       56.47889 28.33638 2.298043 19.73433 7.468976 8.602047       7.814512 0.06 
1 1 1 6   25 13 o 11.24605 1.874155  18.25424       5.681527 8.402423      142.3  20.26336       12.56790 17.73819       6.369537 11.82570 3.533347 11.03628 2.143009 0.7894106      4.132436 0.01 
1 1 1 6   25 14 o 9.916602 3.189676  13.73140       10.03116 17.78574      101.0  6.759278       11.02566 47.23319       24.16885 8.465055 3.275807 17.65072 4.782895 -9.185666      5.797154 0.01 
1 1 1 6   25 15 o 35.43509 2.973287  180.5592       29.16495 32.02121      -40.6  0.000000       0.000000 180.5592       29.16495 ?        ?        35.43509 2.973287 ?              ?        0.08 
1 1 1 6   25 16 o 35.36194 1.651246  176.5430       16.26888 27.18084      -165.5 181.3180       19.19114 164.3466       30.67111 35.77034 1.927409 33.58408 3.311831 2.186264       3.831857 0.07 
1 1 1 6   25 17 o 38.60057 1.612172  210.5350       17.34838 11.25206      124.0  216.7799       20.72258 195.9038       31.71908 39.08317 1.903493 36.66221 3.126446 2.420959       3.660321 0.03 
1 1 1 6   25 18 o 24.64898 1.945758  86.86917       13.29121 9.900910      -67.5  95.17799       15.29745 61.27795       26.84694 25.74537 2.146219 19.51873 4.924142 6.226635       5.371539 0.02 
1 1 1 6   25 19 o 17.98429 2.394321  47.29985       11.73195 20.80746      104.4  51.63180       13.38048 32.89726       24.39777 18.71996 2.630818 14.59367 4.984262 4.126298       5.635963 0.03 
1 1 1 6   25 20 f 13.16395 3.170817  26.69418       11.52245 2.087285      -29.0  24.13029       12.81594 37.50690       26.31889 12.46549 3.523958 15.20346 5.177108 -2.737963      6.262645 0.00 
1 1 1 6   25 21 o 6.240849 2.798840  -3.484799      10.10810 16.50318      -133.0 -13.47307      11.81402 23.80409       19.52745 5.696747 2.710518 12.51232 4.447072 -6.815577      5.208008 0.01 
1 1 1 6   25 22 o 7.110177 3.321974  -12.20334      16.33533 18.18436      -28.5  0.000000       0.000000 -12.20334      16.33533 ?        ?        7.110177 3.321974 ?              ?        0.01 
1 1 1 6   25 23 o 9.973162 4.280716  5.906764       21.40306 11.82561      128.7  0.000000       0.000000 5.906764       21.40306 ?        ?        9.973162 4.280716 ?              ?        0.01 
1 1 1 6   25 24 o 14.76355 4.921302  39.05378       23.78509 11.72699      130.1  0.000000       0.000000 39.05378       23.78509 ?        ?        14.76355 4.921302 ?              ?        0.01 
1 1 1 6   26 0  o 73.81465 1.380656  762.2845       28.47338 14.86116      72.9   788.3324       57.36192 753.7681       32.79948 74.84993 2.747635 73.38232 1.599797 1.467606       3.179441 0.05 
1 1 1 6   26 1  o 85.87328 2.231353  1034.871       53.48956 15.42252      38.7   1133.419       72.64776 918.1934       79.04823 89.73206 2.901584 80.60646 3.518511 9.125603       4.560604 0.06 
1 1 1 6   26 2  o 55.21420 1.366297  426.5090       21.07690 35.74353      -127.6 494.0446       45.09815 407.6353       23.84078 59.23139 2.732548 53.94188 1.583631 5.289516       3.158275 0.10 
1 1 1 6   26 3  o 74.94597 1.399717  785.9142       29.30890 22.56424      -1.5   856.5094       63.10283 766.4960       33.09523 77.98076 2.901407 73.99602 1.600834 3.984741       3.313733 0.08 
1 1 1 6   26 4  o 96.47253 1.508944  1302.711       40.67127 35.53071      20.1   1488.436       89.43353 1254.286       45.66669 102.7423 3.119202 94.63345 1.727206 8.108856       3.565482 0.17 
1 1 1 6   26 5  o 22.14503 1.834520  69.18648       11.24860 9.253829      7.5    0.000000       0.000000 69.18648       11.24860 ?        ?        22.14503 1.834520 ?              ?        0.01 
1 1 1 6   26 6  o 26.39909 1.540471  97.91350       11.31259 45.16374      152.8  116.7603       31.50357 95.12355       12.12103 28.40125 4.087774 26.00499 1.677236 2.396261       4.418486 0.06 
1 1 1 6   26 7  o 24.29137 1.504719  82.94791       10.16204 40.40377      -132.0 115.4985       26.69757 77.43284       10.98925 28.37277 3.437948 23.44694 1.688849 4.925837       3.830365 0.05 
1 1 1 6   26 8  o 12.83112 2.219897  23.79113       7.670141 21.62033      -4.7   30.82893       23.08424 22.91772       8.132168 14.86219 4.843450 12.55727 2.405479 2.304919       5.407896 0.01 
1 1 1 6   26 9  o 51.01222 1.301779  364.6264       18.53819 28.18039      -18.7  359.2514       33.77537 366.9438       22.17727 50.45061 2.403107 51.14132 1.553923 -0.6907082     2.861748 0.09 
1 1 1 6   26 10 o 34.39983 1.394325  166.1074       13.37304 59.64199      101.1  177.0275       24.79571 161.6281       15.88068 35.32495 2.529107 33.89465 1.682233 1.430305       3.037481 0.13 
1 1 1 6   26 11 o 38.77811 1.486361  211.2387       16.07374 45.70634      -101.4 222.9018       25.85117 203.8877       20.52337 39.67530 2.342535 38.02195 1.938380 1.653347       3.040525 0.12 
1 1 1 6   26 12 o 41.45079 1.280618  241.0881       14.81297 23.63061      27.1   252.4391       24.82719 234.8138       18.45837 42.25804 2.109515 40.85275 1.620405 1.405296       2.660032 0.07 
1 1 1 6   26 13 o 47.72504 1.263058  319.6469       16.82668 36.90290      -178.9 298.3585       26.31064 334.3802       21.88811 45.93247 2.055428 48.74412 1.609426 -2.811649      2.610563 0.13 
1 1 1 6   26 14 o 14.76458 1.806258  31.17870       7.295966 11.66245      -151.4 71.17527       24.52092 27.29386       7.642082 21.71408 4.193726 13.75090 2.051855 7.963181       4.668774 0.01 
1 1 1 6   26 15 o 9.792562 2.124218  14.11301       5.644219 15.21144      -30.5  4.205845       12.02784 16.91073       6.391671 8.182400 3.336365 10.72411 2.206887 -2.541713      4.000210 0.01 
1 1 1 6   26 16 o 11.90714 3.194208  21.34419       10.84527 9.264376      -152.5 21.75965       11.97466 19.44812       25.58148 12.02594 3.408598 12.90348 4.990734 -0.8775349     6.043672 0.01 
1 1 1 6   26 17 o 11.72641 4.901551  9.450401       26.84252 20.42519      63.7   0.000000       0.000000 9.450401       26.84252 ?        ?        11.72641 4.901551 ?              ?        0.02 
1 1 1 6   26 18 o 37.20900 1.824802  197.5095       18.91246 15.67440      -50.8  215.0304       20.53067 99.32453       48.60126 38.79444 1.899966 23.13501 6.956622 15.65943       7.211412 0.05 
1 1 1 6   26 19 o 25.33400 1.898130  92.29040       13.33741 7.235687      -103.1 96.71652       15.95363 82.01598       24.30673 25.79797 2.235458 22.83544 3.952904 2.962526       4.541225 0.02 
1 1 1 6   26 20 o 27.81981 1.782394  111.2111       13.78091 15.58025      25.1   134.2090       17.11799 68.85313       23.23144 30.45240 2.023442 20.57882 4.183317 9.873573       4.646984 0.04 
1 1 1 6   26 21 o 17.99713 4.702354  55.80202       23.90117 6.958111      -152.2 0.000000       0.000000 55.80202       23.90117 ?        ?        17.99713 4.702354 ?              ?        0.01 
1 1 1 6   26 22 o 22.46786 4.081809  83.34018       24.67923 11.00885      83.7   0.000000       0.000000 83.34018       24.67923 ?        ?        22.46786 4.081809 ?              ?        0.02 
1 1 1 6   26 23 o 10.39358 4.337587  11.00954       20.97177 2.644976      -174.4 0.000000       0.000000 11.00954       20.97177 ?        ?        10.39358 4.337587 ?              ?        0.00 
1 1 1 6   27 0  o 62.99862 2.699149  559.5480       47.39810 18.10745      -30.2  559.5480       47.39810 0.000000       0.000000 62.99862 2.699149 ?        ?        ?              ?        0.07 
1 1 1 6   27 1  o 45.54573 1.412173  290.6602       17.94821 1.836178      160.4  347.3781       37.25947 273.5225       20.48108 49.60856 2.698406 44.15509 1.663176 5.453468       3.169787 0.00 
1 1 1 6   27 2  o 46.75137 1.398068  306.2333       18.24085 20.13012      81.2   326.1802       37.65524 300.1174       20.85057 48.03936 2.817920 46.25874 1.615775 1.780621       3.248292 0.05 
1 1 1 6   27 3  o 52.16971 1.373815  381.2602       20.00688 12.31977      50.0   476.8571       43.79709 356.0511       22.49063 58.12992 2.704123 50.38903 1.599578 7.740891       3.141803 0.04 
1 1 1 6   27 4  o 89.80769 1.475565  1129.574       37.02396 25.62712      -56.4  1243.610       79.16259 1097.646       41.88752 93.80347 3.024533 88.49354 1.694191 5.309937       3.466710 0.13 
1 1 1 6   27 5  o 24.77834 1.626162  86.42180       11.19541 22.37330      -145.3 48.01036       27.82601 93.84052       12.22884 18.02176 5.224189 25.81504 1.705063 -7.793283      5.495398 0.03 
1 1 1 6   27 6  o 72.38543 1.394985  733.9395       28.21185 18.66171      51.8   878.6622       64.30499 699.4446       31.39450 78.78716 2.926400 70.63519 1.590822 8.151962       3.330846 0.08 
1 1 1 6   27 7  f 60.14672 1.545995  507.5742       25.95796 34.66235      -95.0  0.000000       0.000000 507.5742       25.95796 ?        ?        60.14672 1.545995 ?              ?        0.14 
1 1 1 6   27 8  o 45.45719 1.377897  289.8885       17.47948 43.69241      87.2   280.3469       38.45113 292.3738       19.62441 44.31366 3.125764 45.62755 1.541640 -1.313889      3.485262 0.14 
1 1 1 6   27 9  o 64.02533 2.034958  577.8635       36.35517 3.634368      -27.4  585.3907       42.03934 555.5375       72.40120 64.34732 2.342285 61.86483 4.213971 2.482494       4.821188 0.02 
1 1 1 6   27 10 o 39.82848 1.374137  222.7790       15.26805 19.36252      -159.7 194.5511       29.27011 233.3307       17.89559 36.88346 2.862815 40.72831 1.575646 -3.844852      3.267778 0.06 
1 1 1 6   27 11 o 32.82046 1.398679  151.4693       12.79607 4.520947      -51.9  175.4675       26.03430 143.8251       14.69338 35.03694 2.679893 31.93820 1.652263 3.098742       3.148301 0.01 
1 1 1 6   27 12 o 7.158557 2.358621  6.962501       5.467710 4.332860      105.7  11.12840       17.38933 6.505451       5.759843 10.58203 4.108738 7.063902 2.421508 3.518131       4.769217 0.00 
1 1 1 6   27 13 o 8.464619 2.366841  10.48362       5.814521 21.33454      81.7   -20.58678      22.42023 12.72406       6.020511 8.236485 3.862265 9.283751 2.326138 -1.047266      4.508659 0.01 
1 1 1 6   27 14 o 26.73152 1.472073  100.9459       10.95176 7.634224      -74.8  77.20131       18.90063 112.9478       13.43749 22.93523 3.023139 28.22686 1.711951 -5.291630      3.474211 0.02 
1 1 1 6   27 15 o 5.395797 2.087797  2.718834       4.478194 15.11422      -129.5 -16.65849      21.93641 3.561501       4.574530 8.330399 3.877907 5.709820 2.133168 2.620578       4.425897 0.01 
1 1 1 6   27 16 o 23.56339 3.063053  82.61057       19.68843 15.85522      15.9   79.55894       26.85837 86.15501       28.94598 22.40352 4.447877 23.23141 4.622325 -0.8278885     6.414788 0.03 
1 1 1 6   27 17 o 16.80519 2.790905  42.26466       12.64440 32.04726      -142.2 49.63882       13.45743 -13.29165      36.93795 18.26991 2.719166 11.20639 5.151100 7.063526       5.824748 0.05 
1 1 1 6   27 18 o 9.226743 3.385291  11.07495       11.42787 10.40441      10.7   14.63800       13.41665 1.657421       21.81231 10.26304 3.681838 9.777884 4.258863 0.4851551      5.629729 0.01 
1 1 1 6   27 19 f 21.88117 2.070873  69.80068       12.50938 10.08712      69.9   84.62371       15.23749 39.15749       21.90846 23.99718 2.300854 15.18309 4.691822 8.814088       5.225622 0.02 
1 1 1 6   27 20 o 14.67123 4.154554  36.01661       17.79764 3.097543      25.8   0.000000       0.000000 36.01661       17.79764 ?        ?        14.67123 4.154554 ?              ?        0.00 
1 1 1 6   27 21 o 11.38927 4.072366  20.23563       16.39931 13.80465      159.2  0.000000       0.000000 20.23563       16.39931 ?        ?        11.38927 4.072366 ?              ?        0.01 
1 1 1 6   27 22 o 7.088525 3.400780  -20.89234      19.43512 5.109197      -105.5 0.000000       0.000000 -20.89234      19.43512 ?        ?        7.088525 3.400780 ?              ?        0.00 
1 1 1 6   28 0  o 51.61945 1.393739  373.5170       20.08206 24.73541      -169.4 412.8815       40.02716 360.2753       23.21530 54.03280 2.659641 50.66132 1.642333 3.371479       3.125851 0.08 
1 1 1 6   28 1  o 30.52257 1.590326  130.9702       13.51505 19.54220      -84.1  138.0346       27.63409 128.7492       15.49458 31.04022 3.233832 30.22904 1.843377 0.8111801      3.722326 0.04 
1 1 1 6   28 2  o 65.15466 1.482131  594.9806       26.98006 22.64857      76.3   648.9229       51.54458 574.6242       31.66422 67.72514 2.729688 63.96074 1.773634 3.764393       3.255299 0.10 
1 1 1 6   28 3  f 48.01534 1.360112  323.2600       18.22753 21.33974      73.7   348.9059       37.57601 315.3685       20.84415 49.61521 2.721141 47.39493 1.576326 2.220276       3.144744 0.07 
1 1 1 6   28 4  o 15.05721 2.232580  32.61243       9.108022 53.23940      -110.0 23.37497       22.40482 34.44123       9.968922 13.46611 4.765667 15.45254 2.385810 -1.986430      5.329510 0.06 
1 1 1 6   28 5  o 16.07629 2.247960  37.12418       9.821193 7.901657      35.8   0.000000       0.000000 37.12418       9.821193 ?        ?        16.07629 2.247960 ?              ?        0.01 
1 1 1 6   28 6  o 63.60057 1.361046  567.1658       24.18492 29.62244      -6.8   698.1936       55.09962 535.8978       26.91637 70.08702 2.819600 61.76719 1.560975 8.319828       3.222854 0.15 
1 1 1 6   28 7  o 21.66079 1.635478  66.29030       9.824482 36.79133      124.7  50.30202       25.54246 69.06635       10.64328 18.19312 4.911422 22.09644 1.738000 -3.903315      5.209867 0.06 
1 1 1 6   28 8  o 21.24391 7.078705  69.60929       49.21082 15.91740      -1.1   0.000000       0.000000 69.60929       49.21082 ?        ?        21.24391 7.078705 ?              ?        0.03 
1 1 1 6   28 9  f 28.69435 1.527952  116.0393       12.20529 54.09076      -152.9 158.0675       32.40435 109.0910       13.17564 32.92001 3.580791 27.78909 1.705230 5.130922       3.966090 0.13 
1 1 1 6   28 10 o 16.84646 1.938085  40.58736       8.956044 45.97661      -6.6   24.55900       24.76560 42.99890       9.606183 13.73104 4.991986 17.32873 2.022105 -3.597689      5.385985 0.07 
1 1 1 6   28 11 o 37.38441 1.451147  196.8676       15.12820 34.12463      157.0  202.4303       33.57843 195.4509       16.94543 37.30095 3.254591 37.20822 1.634042 0.9273148E-01  3.641765 0.11 
1 1 1 6   28 12 o 32.22759 1.453594  146.5453       13.05456 29.60215      120.5  139.8133       24.58425 149.1891       15.40610 31.03484 2.867703 32.45745 1.704876 -1.422613      3.336214 0.09 
1 1 1 6   28 13 o 21.91680 1.664514  68.28988       10.11615 18.86268      75.4   72.34676       19.17693 66.72569       11.90774 22.07041 3.203488 21.58051 1.997621 0.4899006      3.775292 0.04 
1 1 1 6   28 14 o 6.352442 2.385369  4.419318       5.735292 17.12701      -67.1  28.62670       21.73624 2.607851       5.946011 13.78070 4.704597 5.916828 2.369532 7.863877       5.267630 0.01 
1 1 1 6   28 15 o 14.38713 3.400011  32.00840       13.44883 18.15928      -106.0 38.84708       15.48603 11.02445       27.12674 15.80547 3.589075 11.80087 4.929669 4.004604       6.097795 0.03 
1 1 1 6   28 16 o 24.21824 2.586671  86.44781       17.23162 20.40144      149.0  86.44781       17.23162 0.000000       0.000000 24.21824 2.586671 ?        ?        ?              ?        0.05 
1 1 1 6   28 17 o 35.73822 2.038616  184.7035       20.27094 13.00138      51.8   184.7035       20.27094 0.000000       0.000000 35.73822 2.038616 ?        ?        ?              ?        0.05 
1 1 1 6   28 18 o 18.58273 1.664309  49.79157       8.549408 6.252096      -124.6 40.52338       14.40695 54.82946       10.62182 16.02489 3.326838 19.38189 1.989740 -3.356998      3.876457 0.01 
1 1 1 6   28 19 o 15.88335 2.226496  37.54842       9.609424 7.782923      89.1   0.000000       0.000000 37.54842       9.609424 ?        ?        15.88335 2.226496 ?              ?        0.01 
1 1 1 6   28 20 o 9.648242 2.906351  14.48777       8.477455 9.292018      -86.6  0.000000       0.000000 14.48777       8.477455 ?        ?        9.648242 2.906351 ?              ?        0.01 
1 1 1 6   28 21 o 12.69617 4.541037  27.76733       20.39276 5.989045      -29.4  0.000000       0.000000 27.76733       20.39276 ?        ?        12.69617 4.541037 ?              ?        0.01 
1 1 1 6   29 0  o 23.44526 1.804652  77.75428       11.73024 36.39317      -76.7  83.13011       22.03310 75.62783       13.85737 23.88913 3.396761 23.05486 2.177116 0.8342724      4.034578 0.07 
1 1 1 6   29 1  o 40.82725 1.416424  234.1214       16.13229 7.790209      57.5   312.8121       33.46955 210.3072       18.41224 46.92786 2.562474 38.64367 1.709597 8.284191       3.080421 0.03 
1 1 1 6   29 2  o 46.11843 1.379614  298.6185       17.75637 7.791035      104.0  385.9544       37.73577 273.7822       20.12336 52.11702 2.599777 44.11164 1.635646 8.005383       3.071511 0.03 
1 1 1 6   29 3  o 55.03747 1.380489  425.2511       21.21091 32.60579      -65.9  522.4994       44.89237 397.3019       24.06667 60.61762 2.657169 53.14654 1.622704 7.471085       3.113473 0.15 
1 1 1 6   29 4  o 63.21025 1.462770  560.9987       25.83297 9.029369      139.2  613.7840       50.79944 542.5870       30.00187 65.63042 2.776676 62.07771 1.731515 3.552711       3.272320 0.05 
1 1 1 6   29 5  o 24.77835 1.576828  86.64947       10.85947 15.03919      -115.0 137.5571       26.36614 76.24931       11.91722 30.86345 3.099592 23.19015 1.854784 7.673300       3.612159 0.03 
1 1 1 6   29 6  f 7.361408 3.461465  -18.30725      18.22496 13.07947      90.7   -28.66490      19.87882 36.28468       45.63774 7.073184 3.405240 17.24427 6.666964 -10.17109      7.486259 0.01 
1 1 1 6   29 7  o 41.59925 1.379071  243.3329       16.00598 12.80733      68.8   287.4129       36.58102 232.8957       17.80035 44.71242 2.944701 40.65678 1.570008 4.055645       3.337093 0.05 
1 1 1 6   29 8  o 9.280753 2.691603  12.57415       7.384843 6.384059      80.2   38.36627       23.18444 9.661829       7.790624 15.86906 4.811956 8.430479 2.816662 7.438579       5.575706 0.01 
1 1 1 6   29 9  o 20.91050 1.722695  62.11646       9.975112 3.058538      -138.3 79.10060       26.03851 59.19516       10.79896 22.78455 4.246587 20.36794 1.920349 2.416607       4.660605 0.01 
1 1 1 6   29 10 o 31.69910 1.682947  142.3300       14.85145 21.61325      68.5   0.000000       0.000000 142.3300       14.85145 ?        ?        31.69910 1.682947 ?              ?        0.07 
1 1 1 6   29 11 o 20.51943 1.824182  60.13961       10.34901 4.237040      -79.8  42.79683       23.80533 64.18112       11.49177 16.43555 4.851024 21.16631 1.965723 -4.730761      5.234167 0.01 
1 1 1 6   29 12 o 10.92812 2.730181  17.97925       8.311173 11.01713      -10.4  -23.43226      21.30984 25.40853       9.025955 7.653596 3.641237 13.05894 2.565414 -5.405347      4.454207 0.01 
1 1 1 6   29 13 o 29.02967 1.646227  119.9940       13.29717 7.243454      -130.9 120.8471       28.42055 119.7550       15.04551 28.09783 3.710976 28.92095 1.872074 -0.8231239     4.156442 0.02 
1 1 1 6   29 14 f 35.89381 1.840630  184.4501       18.39688 9.040399      -64.5  180.9925       22.60649 191.2297       31.65532 35.31424 2.303827 35.69122 3.208709 -0.3769722     3.950118 0.03 
1 1 1 6   29 15 o 17.18368 1.988535  42.97435       9.370869 15.00252      131.7  12.29057       16.32074 58.06474       11.44552 10.20334 3.975200 19.96976 2.081948 -9.766419      4.487396 0.03 
1 1 1 6   29 16 o 23.61565 1.564613  79.86534       10.26508 7.477552      56.1   83.92019       17.95356 77.89600       12.51193 23.61502 2.773978 23.16516 1.951332 0.4498520      3.391556 0.02 
1 1 1 6   29 17 o 16.06911 3.581203  41.75410       15.66685 19.74598      62.4   49.55724       24.07238 36.02024       20.63519 16.67485 4.866410 14.44704 4.566927 2.227816       6.673738 0.03 
1 1 1 6   29 18 o 12.98344 2.576407  25.92543       9.015830 18.83015      -89.6  5.415966       23.23675 29.56018       9.782166 10.07989 4.392985 13.86481 2.621296 -3.784919      5.115615 0.03 
1 1 1 6   29 19 o 12.18123 4.060163  24.95412       16.18951 11.21357      -102.4 0.000000       0.000000 24.95412       16.18951 ?        ?        12.18123 4.060163 ?              ?        0.01 
1 1 1 6   29 20 o 20.03982 2.226993  60.16939       12.25844 6.437736      -93.3  0.000000       0.000000 60.16939       12.25844 ?        ?        20.03982 2.226993 ?              ?        0.01 
1 1 1 6   30 0  o 6.024752 2.613906  -1.041073      8.149998 15.32080      3.5    13.44825       14.64224 -7.545089      9.810118 10.50130 3.835289 5.709208 2.635203 4.792088       4.653358 0.01 
1 1 1 6   30 1  o 13.68401 2.940223  27.78895       10.90585 24.91593      108.5  0.000000       0.000000 27.78895       10.90585 ?        ?        13.68401 2.940223 ?              ?        0.03 
1 1 1 6   30 2  o 25.83628 1.587222  94.29465       11.40190 1.579214      -84.5  128.1422       23.25936 83.58820       13.08148 29.80980 2.826489 24.24927 1.947199 5.560532       3.432292 0.00 
1 1 1 6   30 3  o 25.96623 1.599802  95.28106       11.54974 38.28665      -86.5  123.5016       24.58748 87.29095       13.08301 29.16953 3.062612 24.78901 1.903592 4.380524       3.606002 0.10 
1 1 1 6   30 4  o 14.81126 2.232718  31.79483       8.952396 17.01363      83.4   63.89923       21.83999 25.31106       9.814860 20.57873 3.942071 13.06503 2.774623 7.513706       4.820628 0.03 
1 1 1 6   30 5  o 21.25973 4.272861  69.07458       24.49845 20.93386      176.4  69.07458       24.49845 0.000000       0.000000 21.25973 4.272861 ?        ?        ?              ?        0.05 
1 1 1 6   30 6  o 41.42484 1.421600  241.7589       16.42876 24.08048      118.7  346.4232       37.05218 216.1466       18.32900 49.07645 2.712831 39.09969 1.681788 9.976753       3.191844 0.10 
1 1 1 6   30 7  o 12.49805 2.370965  22.99632       7.976196 27.27728      -3.6   -15.20710      21.56889 29.04838       8.584762 8.398996 3.887550 14.11527 2.252512 -5.716274      4.492979 0.03 
1 1 1 6   30 8  o 30.27395 1.475433  129.5522       12.44198 22.16817      -56.5  147.8696       29.52380 125.5966       13.71977 31.59044 3.398463 29.76154 1.656524 1.828905       3.780691 0.07 
1 1 1 6   30 9  o 21.15099 1.821273  63.93915       10.65787 32.05765      99.1   87.10233       26.55363 59.49099       11.63631 23.73548 4.155515 20.32663 2.078202 3.408850       4.646205 0.07 
1 1 1 6   30 10 o 19.00335 1.948085  51.99232       10.19680 25.12039      -115.7 61.24472       24.92557 50.13267       11.17465 19.48516 4.644541 18.58322 2.194585 0.9019432      5.136922 0.05 
1 1 1 6   30 11 o 39.97488 1.558209  226.9070       17.36965 3.839366      106.0  224.5831       34.51171 227.6953       20.10113 38.76910 3.215065 39.93366 1.806327 -1.164562      3.687744 0.02 
1 1 1 6   30 12 o 12.15938 3.083669  22.80358       10.48952 14.28683      67.3   0.000000       0.000000 22.80358       10.48952 ?        ?        12.15938 3.083669 ?              ?        0.02 
1 1 1 6   30 13 o 7.005332 3.309247  -15.96056      17.00743 5.585492      20.4   -18.44980      19.19856 -6.884541      36.65921 7.368407 3.491206 11.35650 5.186871 -3.988091      6.252372 0.00 
1 1 1 6   30 14 o 9.576735 3.820758  9.872046       15.40055 9.437368      -111.1 26.16316       21.31774 -7.911770      22.27297 12.87207 4.638112 8.831676 4.037231 4.040392       6.149091 0.01 
1 1 1 6   30 15 o 24.20270 1.817384  84.83838       12.19938 8.121161      132.6  69.43742       25.89332 89.23231       13.83058 19.96922 4.716738 24.72335 2.019857 -4.754135      5.131027 0.02 
1 1 1 6   30 16 o 13.92560 2.615385  29.79897       9.802047 17.66264      50.1   23.69963       22.20288 31.27552       10.92426 12.26257 4.673161 14.15767 2.860343 -1.895103      5.479051 0.03 
1 1 1 6   30 17 o 25.94330 4.114402  113.6283       28.82829 15.72283      -58.9  113.6283       28.82829 0.000000       0.000000 25.94330 4.114402 ?        ?        ?              ?        0.05 
1 1 1 6   30 18 o 13.55654 3.247949  30.01540       12.14038 12.83841      170.7  0.000000       0.000000 30.01540       12.14038 ?        ?        13.55654 3.247949 ?              ?        0.02 
1 1 1 6   30 19 o 5.605833 2.523643  -2.652474      8.305731 6.980437      -51.0  0.000000       0.000000 -2.652474      8.305731 ?        ?        5.605833 2.523643 ?              ?        0.00 
1 1 1 6   31 0  o 24.73251 1.664020  86.75519       11.43148 41.40644      98.3   105.2256       20.95339 78.92783       13.64030 26.89188 2.831263 23.47838 2.101638 3.413500       3.526036 0.12 
1 1 1 6   31 1  o 33.68430 1.475646  160.1706       13.85369 13.69770      -118.8 207.0136       26.58516 142.7084       16.23178 37.94178 2.522223 31.69825 1.840740 6.243536       3.122488 0.05 
1 1 1 6   31 2  o 19.40918 1.893749  53.87411       10.13882 31.50943      -75.4  73.61971       20.35995 47.36287       11.69158 22.22838 3.385102 18.06388 2.374008 4.164501       4.134589 0.07 
1 1 1 6   31 3  o 10.34178 4.964987  -48.41140      41.58696 13.83062      161.4  0.000000       0.000000 -48.41140      41.58696 ?        ?        10.34178 4.964987 ?              ?        0.01 
1 1 1 6   31 4  o 19.94266 1.830576  56.83547       10.08588 14.76862      103.9  90.00510       22.52377 48.51639       11.27998 24.57848 3.368540 18.30253 2.253422 6.275949       4.052773 0.03 
1 1 1 6   31 5  f 23.83616 1.622068  80.72053       10.73794 29.82910      100.7  77.07630       23.37052 81.69573       12.08961 22.45006 3.865419 23.92845 1.822069 -1.478392      4.273336 0.08 
1 1 1 6   31 6  o 14.62515 2.140104  31.17155       8.485934 28.55363      -38.7  31.81594       22.17427 31.06098       9.185148 14.36395 4.750592 14.54226 2.340089 -0.1783009     5.295671 0.05 
1 1 1 6   31 7  o 5.494215 2.432990  -2.070922      7.391906 18.92389      -97.5  3.901558       19.97287 -3.018820      7.956902 9.827047 4.174103 5.564722 2.490349 4.262326       4.860553 0.01 
1 1 1 6   31 8  o 5.026137 2.324728  -5.875801      7.692559 18.70196      23.4   -6.517875      20.62189 -5.772014      8.291005 8.793300 3.965954 5.285407 2.433464 3.507893       4.653013 0.01 
1 1 1 6   31 9  o 20.43283 1.947316  60.30901       10.98242 5.325408      -151.1 83.56935       27.00520 55.69974       12.02141 22.74694 4.408470 19.52420 2.244582 3.222740       4.946995 0.01 
1 1 1 6   31 10 o 25.32353 1.796743  92.13174       12.62965 8.668616      73.5   153.0831       28.08560 76.68227       14.13997 31.80147 3.204668 22.91518 2.237041 8.886290       3.908228 0.03 
1 1 1 6   31 11 o 32.28340 1.643010  149.0833       14.77066 5.799514      -143.2 159.6908       31.41903 146.0738       16.73533 32.08714 3.564795 31.83517 1.890060 0.2519722      4.034859 0.02 
1 1 1 6   31 12 o 10.20934 3.227516  15.97683       10.30602 8.188445      -60.7  7.669436       21.91540 18.33564       11.67787 10.31103 4.375736 10.86267 3.435815 -0.5516348     5.563442 0.01 
1 1 1 6   31 13 o 17.71914 2.362617  46.92254       11.40504 11.77203      46.0   35.00517       23.97358 50.40871       12.96632 14.17229 4.936356 18.24538 2.618571 -4.073082      5.587891 0.03 
1 1 1 6   31 14 o 14.47143 3.148918  33.38789       12.36895 11.53174      -108.6 0.000000       0.000000 33.38789       12.36895 ?        ?        14.47143 3.148918 ?              ?        0.02 
1 1 1 6   31 15 o 8.314945 3.084839  9.275068       9.534595 9.228477      -22.2  -18.68088      20.55670 16.93762       10.76225 7.457716 3.555972 10.32361 3.302212 -2.865891      4.852787 0.01 
1 1 1 6   31 16 o 7.000523 2.880844  3.872575       9.072093 10.10856      37.9   -9.426378      21.86667 6.637627       9.970701 8.322680 3.873446 7.768285 3.082427 0.5543957      4.950246 0.01 
1 1 1 6   31 17 o 11.38389 3.198286  21.31695       10.59054 15.78236      -149.5 0.000000       0.000000 21.31695       10.59054 ?        ?        11.38389 3.198286 ?              ?        0.02 
1 1 1 6   31 18 o 14.89553 5.384010  47.22738       28.75310 14.38515      -172.6 0.000000       0.000000 47.22738       28.75310 ?        ?        14.89553 5.384010 ?              ?        0.03 
1 1 1 6   32 0  o 11.81795 2.815048  21.13174       9.161448 19.03687      -33.5  22.95483       15.32433 20.11774       11.42870 12.31014 3.940726 11.50444 3.351870 0.8057013      5.173428 0.03 
1 1 1 6   32 1  o 32.25952 1.588849  147.7812       14.27621 6.078243      154.0  196.7012       26.33250 127.4165       16.98982 36.76221 2.580158 29.78402 2.054296 6.978193       3.298082 0.03 
1 1 1 6   32 2  o 14.17089 2.517632  29.84571       9.602631 5.315723      -63.9  30.28816       18.26685 29.67674       11.28820 13.89048 4.282749 13.98388 2.980438 -0.9340191E-01 5.217753 0.01 
1 1 1 6   32 3  o 25.94236 1.654617  95.91702       11.93021 30.33019      136.1  149.2828       24.77002 79.79824       13.61322 31.84094 2.813299 23.50930 2.094484 8.331642       3.507352 0.10 
1 1 1 6   32 4  f 32.23489 1.738493  148.3093       15.59912 7.531773      7.4    0.000000       0.000000 148.3093       15.59912 ?        ?        32.23489 1.738493 ?              ?        0.03 
1 1 1 6   32 5  o 25.54871 1.633469  93.16492       11.59871 19.36978      -38.1  115.0606       24.42552 86.79013       13.17944 27.60782 3.227487 24.54928 1.937221 3.058548       3.764239 0.07 
1 1 1 6   32 6  o 20.02317 1.923009  57.97122       10.62573 10.35758      -70.2  41.82287       21.91146 62.93641       12.14998 15.85178 4.647493 20.79629 2.120768 -4.944513      5.108507 0.03 
1 1 1 6   32 7  o 8.015588 2.945192  8.098672       8.654714 3.940111      -126.7 45.60411       20.30686 -0.2260881     9.567124 16.60232 4.332647 6.550088 2.836979 10.05223       5.178830 0.00 
1 1 1 6   32 8  o 13.23485 2.740977  26.78151       9.801493 15.65012      -151.8 67.52770       24.01134 18.63446       10.73676 20.18288 4.383900 10.95721 3.263886 9.225668       5.465485 0.03 
1 1 1 6   32 9  o 33.81803 1.663989  164.0002       15.67379 12.83851      78.3   175.7897       31.12285 159.9940       18.14241 33.74210 3.345386 33.23452 1.962604 0.5075722      3.878585 0.06 
1 1 1 6   32 10 o 25.67147 3.268910  102.4698       22.91471 0.2728584     40.3   117.9061       27.10934 63.84194       42.88419 27.22795 3.655938 17.57322 6.537986 9.654726       7.490737 0.00 
1 1 1 6   32 11 o 7.247013 3.016718  3.341457       10.10631 7.566696      -112.6 18.54911       20.71905 -1.406557      11.57696 11.41561 4.469801 6.900640 3.050825 4.514973       5.411715 0.01 
1 1 1 6   32 12 o 6.405874 2.841919  -1.656067      10.13137 24.08644      14.5   5.910583       19.00717 -4.659134      11.97425 9.407832 4.035967 6.563363 2.984808 2.844470       5.019772 0.02 
1 1 1 6   32 13 o 10.31286 3.254811  17.02837       10.48508 15.37519      -117.1 4.413363       20.62322 21.42578       12.17618 9.425734 4.122607 11.40641 3.492911 -1.980680      5.403361 0.02 
1 1 1 6   32 14 o 7.037956 2.956301  3.077353       9.838058 7.331834      120.2  -2.956246      20.94633 4.785077       11.14368 8.673262 3.945648 7.654565 3.175483 1.018696       5.064764 0.01 
1 1 1 6   32 15 o 7.618670 3.015225  6.587324       9.517538 9.873919      20.0   12.18783       19.80443 4.905427       10.85296 10.06921 4.209625 7.575963 3.137513 2.493244       5.250232 0.01 
1 1 1 6   32 16 o 13.69543 3.570775  32.28584       13.80142 5.223582      173.5  0.000000       0.000000 32.28584       13.80142 ?        ?        13.69543 3.570775 ?              ?        0.01 
1 1 1 6   32 17 f 9.946230 4.502845  4.820133       26.87829 9.962101      -144.4 0.000000       0.000000 4.820133       26.87829 ?        ?        9.946230 4.502845 ?              ?        0.01 
1 1 1 6   33 0  o 10.75956 3.884278  16.50380       14.95988 5.068826      -68.6  16.50380       14.95988 0.000000       0.000000 10.75956 3.884278 ?        ?        ?              ?        0.01 
1 1 1 6   33 1  o 5.376750 2.480553  -5.981214      8.677399 8.611167      -18.4  -21.35067      14.20398 3.170424       10.96050 5.806604 2.815547 7.529404 3.138526 -1.722799      4.216355 0.01 
1 1 1 6   33 2  o 18.51641 2.620855  51.39715       13.17994 17.06409      160.9  0.000000       0.000000 51.39715       13.17994 ?        ?        18.51641 2.620855 ?              ?        0.05 
1 1 1 6   33 3  o 9.025715 3.047151  11.81149       9.116100 16.25795      96.0   1.005468       16.85872 16.27671       10.83711 8.611814 3.747657 10.33026 3.314628 -1.718445      5.003168 0.02 
1 1 1 6   33 4  o 7.466043 2.935715  5.614795       8.969847 26.69148      -57.2  -8.807629      15.93789 12.30074       10.85159 7.304813 3.367088 9.342750 3.315659 -2.037937      4.725555 0.03 
1 1 1 6   33 5  o 4.363676 2.116321  -12.70758      8.035686 11.01908      -61.4  -4.548953      14.57920 -16.26764      9.630611 7.382578 3.331716 4.671265 2.277109 2.711313       4.035537 0.01 
1 1 1 6   33 6  o 22.41157 2.205338  73.98811       13.63019 15.10029      129.1  0.000000       0.000000 73.98811       13.63019 ?        ?        22.41157 2.205338 ?              ?        0.05 
1 1 1 6   33 7  o 18.61012 2.129314  51.12906       10.87224 6.437646      -81.3  51.21869       21.19120 51.09703       12.66636 17.25242 4.387126 18.40813 2.529636 -1.155703      5.064182 0.02 
1 1 1 6   33 8  o 20.01838 2.103227  59.18570       11.58772 4.126350      -89.8  81.22039       22.69124 51.41223       13.47759 22.28407 3.779536 18.32152 2.714972 3.962555       4.653597 0.01 
1 1 1 6   33 9  o 9.331331 3.601589  11.41412       13.30213 9.496710      119.0  9.819780       20.19502 12.63596       17.67913 10.05776 4.230846 10.11206 4.073262 -0.5430317E-01 5.872949 0.01 
1 1 1 6   33 10 o 7.647750 3.131804  5.183111       10.65443 25.51647      -44.5  -5.784542      20.22163 9.397813       12.53553 8.342299 3.825984 8.789931 3.466146 -0.4476328     5.162589 0.03 
1 1 1 6   33 11 o 8.863007 3.351951  10.83040       11.37028 13.86731      149.2  27.97740       20.69678 3.418097       13.60771 12.55098 4.563443 7.974730 3.417927 4.576253       5.701511 0.02 
1 1 1 6   33 12 o 10.92507 3.305052  19.76955       10.94622 5.672462      -39.7  7.923429       20.66849 24.38748       12.90459 9.671329 4.179335 11.96935 3.581329 -2.298025      5.503885 0.01 
1 1 1 6   33 13 o 23.06566 2.535637  82.18793       16.07128 2.496906      -42.7  106.8870       26.94624 68.55125       20.02221 24.67631 4.048764 20.00909 3.718414 4.667225       5.497190 0.01 
1 1 1 6   33 14 o 12.23756 3.114236  24.92913       10.67258 4.096840      131.6  1.892914       21.64413 32.32954       12.26767 9.048265 4.073580 13.90489 3.221088 -4.856620      5.193213 0.01 
1 1 1 6   33 15 o 10.31724 3.188865  17.86804       10.11985 7.614697      -155.0 5.832285       20.65818 21.66827       11.60807 9.218833 4.075554 11.21480 3.405772 -1.995964      5.311255 0.01 
1 1 1 6   33 16 o 9.477718 4.376670  0.2192359      27.10590 3.487493      -130.9 0.000000       0.000000 0.2192359      27.10590 ?        ?        9.477718 4.376670 ?              ?        0.00 
1 1 1 6   34 0  o 13.60674 2.802411  28.82222       10.29872 7.543422      -110.7 33.17184       16.07508 25.79396       13.41292 14.04294 3.938569 12.53734 3.624893 1.505600       5.352773 0.02 
1 1 1 6   34 1  o 18.13878 2.314379  49.21099       11.46201 7.031114      18.9   68.86450       19.98859 39.58252       13.99075 20.64168 3.596635 15.72722 3.289936 4.914453       4.874368 0.02 
1 1 1 6   34 2  o 6.660791 2.843668  1.320696       9.352795 9.317945      99.4   15.16127       16.92914 -4.759531      11.22064 10.48132 4.058299 6.342735 2.886377 4.138588       4.980057 0.01 
1 1 1 6   34 3  o 7.521926 2.958218  6.061982       9.109306 12.19269      35.8   21.36977       16.38656 -0.7841555     10.95858 11.52850 4.076049 6.790982 2.986632 4.737523       5.053132 0.01 
1 1 1 6   34 4  o 12.84177 2.858674  25.99639       9.992691 18.86646      -111.1 29.10413       17.35283 24.45455       12.22269 13.01541 4.196043 12.21465 3.437402 0.8007603      5.424252 0.04 
1 1 1 6   34 5  o 19.53695 2.112594  56.71109       11.34824 7.689967      169.9  86.05199       23.14929 47.42952       13.02002 22.79830 3.765684 17.49248 2.755134 5.305820       4.665956 0.03 
1 1 1 6   34 6  o 17.77772 2.316929  47.73792       11.23445 12.02103      26.4   57.19611       22.41106 44.56343       12.98361 17.78409 4.505842 16.85073 2.859962 0.9333611      5.336852 0.04 
1 1 1 6   34 7  o 11.59027 4.147423  22.67614       17.01278 8.534689      -153.3 16.77880       19.06756 45.69960       37.67492 10.72129 4.259896 14.65146 5.930303 -3.930170      7.301726 0.02 
1 1 1 6   34 8  o 7.189529 3.090246  2.095925       11.18341 2.425699      25.4   0.000000       0.000000 2.095925       11.18341 ?        ?        7.189529 3.090246 ?              ?        0.00 
1 1 1 6   34 9  o 11.18277 3.243495  20.80480       10.72332 6.500521      53.0   21.08331       20.52662 20.70026       12.57581 11.31230 4.443137 11.06910 3.572405 0.2431936      5.701188 0.01 
1 1 1 6   34 10 o 11.37107 3.256926  21.72909       10.87622 6.749198      -117.4 35.99822       20.86407 16.40469       12.74488 13.62813 4.609846 10.04813 3.590375 3.580001       5.843071 0.01 
1 1 1 6   34 11 o 7.027289 2.986829  2.995698       10.23811 6.282541      114.7  6.063361       19.25337 1.786293       12.08896 9.089434 3.979236 7.275024 3.169616 1.814410       5.087316 0.01 
1 1 1 6   34 12 o 19.50559 2.278291  58.36031       12.18236 9.080836      -118.2 68.90269       22.96645 54.23262       14.37071 19.08971 4.396809 18.30970 2.906202 0.7800064      5.270478 0.03 
1 1 1 6   34 13 o 12.05505 3.934525  26.88065       15.23032 7.318325      75.0   24.31074       20.74230 29.88712       22.43502 11.42814 4.473015 12.22734 4.688181 -0.7992029     6.479730 0.01 
1 1 1 6   34 14 o 11.90082 4.153114  26.99665       16.97391 4.812716      149.7  31.16663       20.80359 18.69234       29.35775 12.41533 4.565470 11.00789 4.862852 1.407440       6.670146 0.01 
1 1 1 6   35 0  o 12.16798 3.574410  25.25662       12.95035 13.93620      -14.2  0.000000       0.000000 25.25662       12.95035 ?        ?        12.16798 3.574410 ?              ?        0.03 
1 1 1 6   35 1  o 9.097570 3.508575  11.47827       12.61668 16.88590      169.1  0.000000       0.000000 11.47827       12.61668 ?        ?        9.097570 3.508575 ?              ?        0.03 
1 1 1 6   35 2  o 20.07711 2.052877  60.23203       11.35337 4.255789      -76.4  85.91830       20.64374 49.09404       13.59381 22.91722 3.320802 17.58425 2.865574 5.332966       4.386256 0.02 
1 1 1 6   35 3  o 16.92653 2.450761  44.20530       11.25305 15.46488      -9.2   67.05027       20.14081 33.83731       13.56841 19.74815 3.788156 14.12071 3.465497 5.627437       5.134179 0.05 
1 1 1 6   35 4  o 28.29019 1.796150  117.6992       14.12346 21.32212      -158.2 162.6891       25.88487 98.62755       16.85319 32.01714 2.926003 25.39157 2.404284 6.625561       3.787093 0.11 
1 1 1 6   35 5  o 12.65590 4.256430  29.70646       17.78774 10.61851      85.5   45.73779       20.75820 -14.59408      34.50717 15.40553 4.525404 9.572640 4.576141 5.832893       6.435864 0.02 
1 1 1 6   35 6  o 28.51896 1.892977  120.5677       14.99771 8.440006      -31.5  141.3575       27.19369 111.4800       17.97930 29.12964 3.405546 26.94165 2.414131 2.187994       4.174418 0.04 
1 1 1 6   35 7  o 7.352672 3.054205  4.778245       10.32762 8.180349      -171.1 -6.153118      20.44587 8.522738       11.96644 8.093187 3.759446 8.336015 3.353499 -0.2428274     5.037796 0.01 
1 1 1 6   35 8  o 5.368755 2.517384  -7.155602      9.522505 3.250106      77.0   8.169782       18.28374 -12.85995      11.15482 9.129330 3.937908 5.334755 2.563822 3.794574       4.698968 0.00 
1 1 1 6   35 9  o 5.561428 2.596014  -6.542474      9.938917 1.787399      -62.1  -6.166486      18.76688 -6.689036      11.71699 7.712807 3.589202 6.075464 2.830201 1.637343       4.570822 0.00 
1 1 1 6   35 10 o 12.85277 3.572377  29.58791       13.28907 10.16240      -157.7 0.000000       0.000000 29.58791       13.28907 ?        ?        12.85277 3.572377 ?              ?        0.02 
1 1 1 6   35 11 o 10.02084 3.642945  17.41935       13.18863 14.49911      63.5   0.000000       0.000000 17.41935       13.18863 ?        ?        10.02084 3.642945 ?              ?        0.02 
1 1 1 6   35 12 f 10.26423 3.362505  18.49199       11.11894 8.768333      -71.7  30.95656       21.63865 14.02013       12.96091 12.14328 4.616802 9.299610 3.563928 2.843670       5.832362 0.02 
1 1 1 6   35 13 o 8.258523 3.627170  4.916535       16.11355 4.578204      120.0  5.513362       19.56247 3.657114       28.41745 8.792430 3.921882 9.561685 4.438352 -0.7692547     5.922847 0.01 
1 1 1 6   36 0  o 5.386736 2.522949  -6.837632      9.518796 8.851908      -147.4 -7.052596      17.02494 -6.739874      11.48096 7.289398 3.400975 5.996467 2.796118 1.292932       4.402830 0.01 
1 1 1 6   36 1  o 5.248313 2.477277  -8.027709      9.495872 5.398803      -106.1 31.12844       18.54823 -21.93577      11.05441 12.57835 4.344125 4.627896 2.291450 7.950456       4.911432 0.00 
1 1 1 6   36 2  o 8.143735 3.285663  8.273642       11.52349 9.028329      -59.6  0.000000       0.000000 8.273642       11.52349 ?        ?        8.143735 3.285663 ?              ?        0.01 
1 1 1 6   36 3  o 13.91770 2.847425  31.87595       10.69857 4.215950      -12.6  46.42529       20.89383 26.70567       12.45527 15.06871 4.567816 12.26144 3.476660 2.807264       5.740392 0.01 
1 1 1 6   36 4  o 25.18126 3.160273  106.1159       21.74535 13.72414      137.8  158.4495       27.65505 21.35067       35.19596 30.60327 3.285814 11.34988 5.144042 19.25339       6.103912 0.08 
1 1 1 6   36 5  o 23.19527 1.959786  81.24028       12.58172 1.784181      152.2  120.5033       25.93405 69.15467       14.38840 26.08940 3.658305 20.90001 2.514535 5.189388       4.439153 0.01 
1 1 1 6   36 6  o 6.758085 2.935703  1.926938       10.30644 6.014929      -53.3  6.533152       19.18807 0.5915173E-01  12.21864 8.872840 3.924980 6.939124 3.097076 1.933716       4.999734 0.01 
1 1 1 6   36 7  o 15.16346 2.752673  37.68877       11.23238 2.410123      92.8   67.81416       21.88394 26.91370       13.08788 18.63643 4.291605 12.10831 3.602791 6.528113       5.603390 0.01 
1 1 1 6   36 8  o 13.91075 2.951205  32.66303       11.11421 3.872847      -179.0 47.68571       21.69563 27.31792       12.94127 14.82181 4.682472 12.18645 3.571341 2.635365       5.888975 0.01 
1 1 1 6   36 9  o 14.74291 2.997223  36.96069       11.92447 9.616840      -15.6  29.56247       22.41556 39.88070       14.08245 11.70151 4.628527 14.89050 3.452323 -3.188986      5.774236 0.03 
1 1 1 6   36 10 o 7.938615 3.226551  8.221751       11.20599 8.171061      115.9  1.072117       20.04354 11.47269       13.51565 8.317717 3.812621 8.775066 3.551902 -0.4573498     5.210766 0.01 
1 1 1 6   37 0  o 19.38667 3.059207  64.27896       16.02115 13.78474      -166.7 92.39225       23.53029 39.98227       21.87484 22.00997 3.972602 13.15551 4.703406 8.854460       6.156590 0.06 
1 1 1 6   37 1  o 12.49430 3.066647  27.27936       10.62413 12.61412      49.0   41.13537       20.15836 21.95048       12.50126 13.64616 4.530086 10.82565 3.566398 2.820507       5.765490 0.04 
1 1 1 6   37 2  o 17.78478 4.026226  61.50248       19.53855 3.215232      -163.5 64.75861       23.59015 54.38882       34.86797 17.11448 4.760684 13.45336 5.602073 3.661128       7.351689 0.01 
1 1 1 6   37 3  o 9.259023 3.199069  14.88880       10.05918 2.624294      -69.3  17.53123       20.31942 14.03096       11.57740 10.00313 4.227775 9.081332 3.393409 0.9217987      5.421191 0.01 
1 1 1 6   37 4  o 5.600401 2.645367  -7.832097      10.86415 6.772246      137.2  0.000000       0.000000 -7.832097      10.86415 ?        ?        5.600401 2.645367 ?              ?        0.01 
1 1 1 6   37 5  o 7.506489 3.039925  7.274595       9.905706 6.852887      12.9   23.98608       18.63376 0.6916145      11.69511 10.81128 4.237210 6.785105 3.029054 4.026177       5.208562 0.01 
1 1 1 6   37 6  o 11.41693 3.252021  23.71221       10.87286 5.007777      -72.3  35.34892       20.62279 19.23234       12.79574 12.41815 4.549050 10.11856 3.599480 2.299595       5.800872 0.01 
1 1 1 6   37 7  o 19.08410 2.414473  58.50245       12.58608 12.22040      152.4  73.40964       24.43170 53.11716       14.68454 18.15811 4.759059 17.45196 3.126486 0.7061539      5.694169 0.05 
1 1 1 6   37 8  o 5.934251 2.768220  -5.433715      11.27119 8.731530      -28.8  -1.706526      18.84922 -7.508170      14.06225 7.775788 3.611209 6.405126 3.020664 1.370662       4.707998 0.01 
1 1 1 6   38 0  o 8.132513 3.674178  5.696695       17.78708 3.752292      133.0  5.696695       17.78708 0.000000       0.000000 8.132513 3.674178 ?        ?        ?              ?        0.01 
1 1 1 6   38 1  o 12.29899 3.153312  27.76544       10.88559 2.356156      112.8  47.07460       20.68467 20.36932       12.80174 13.97033 4.586765 10.14035 3.601030 3.829978       5.831452 0.01 
1 1 1 6   38 2  o 10.00445 3.317088  18.91991       10.80912 1.360992      136.4  32.90448       21.01816 13.89133       12.60355 11.59788 4.513229 8.854716 3.480466 2.743164       5.699376 0.00 
1 1 1 6   38 3  o 5.147182 2.444803  -7.660594      9.528607 2.983331      84.3   -20.66317      18.78824 -3.158135      11.05595 6.350471 3.113601 6.057837 2.796623 0.2926345      4.185166 0.00 
1 1 1 6   38 4  o 9.595804 3.295423  17.16895       10.66878 4.294888      -13.2  36.49475       20.56056 10.04813       12.48048 12.23695 4.531839 8.177425 3.373454 4.059521       5.649580 0.01 
1 1 1 7   0  0  o 103.1368 2.027620  1487.870       58.37572 169.8523      180.0  1487.870       58.37572 1487.870       58.37572 103.1368 2.027620 103.1368 2.027620 0.000000       0.000000 0.62 
1 1 1 7   0  1  o 218.0539 3.445521  6649.407       209.7901 30.86066      0.0    6649.407       209.7901 6649.407       209.7901 218.0539 3.445521 218.0539 3.445521 0.000000       0.000000 0.26 
1 1 1 7   0  2  o 191.3505 4.396981  5125.688       234.7886 116.0775      180.0  5125.688       234.7886 5125.688       234.7886 191.3505 4.396981 191.3505 4.396981 0.000000       0.000000 0.65 
1 1 1 7   0  3  o 267.0958 5.826268  9987.836       434.3117 29.22276      180.0  9987.836       434.3117 9987.836       434.3117 267.0958 5.826268 267.0958 5.826268 0.000000       0.000000 0.22 
1 1 1 7   0  4  o 1130.133 16.54141  179412.1       5220.391 413.9424      0.0    179412.1       5220.391 179412.1       5220.391 1130.133 16.54141 1130.133 16.54141 0.000000       0.000000 1.00 
1 1 1 7   0  5  f 455.8114 6.765771  29061.62       861.1873 120.3392      180.0  29061.62       861.1873 29061.62       861.1873 455.8114 6.765771 455.8114 6.765771 0.000000       0.000000 0.66 
1 1 1 7   0  6  o 290.6432 4.456216  11811.67       361.6655 176.5004      0.0    11811.67       361.6655 11811.67       361.6655 290.6432 4.456216 290.6432 4.456216 0.000000       0.000000 0.51 
1 1 1 7   0  7  o 596.0365 8.777496  49705.21       1460.973 6.108599      180.0  49705.21       1460.973 49705.21       1460.973 596.0365 8.777496 596.0365 8.777496 0.000000       0.000000 0.04 
1 1 1 7   0  8  o 1217.861 25.30464  209114.3       8601.722 301.0791      180.0  209114.3       8601.722 209114.3       8601.722 1217.861 25.30464 1217.861 25.30464 0.000000       0.000000 1.00 
1 1 1 7   0  9  o 753.5833 11.05125  79514.72       2325.643 156.2454      180.0  79514.72       2325.643 79514.72       2325.643 753.5833 11.05125 753.5833 11.05125 0.000000       0.000000 0.86 
1 1 1 7   0  10 o 92.16740 2.164833  1188.736       55.67640 98.02357      0.0    1188.736       55.67640 1188.736       55.67640 92.16740 2.164833 92.16740 2.164833 0.000000       0.000000 0.11 
1 1 1 7   0  11 o 873.4523 12.80061  106998.3       3122.271 66.67331      0.0    106998.3       3122.271 106998.3       3122.271 873.4523 12.80061 873.4523 12.80061 0.000000       0.000000 0.62 
1 1 1 7   0  12 o 253.2797 3.987334  8972.265       282.0013 178.6334      180.0  8972.265       282.0013 8972.265       282.0013 253.2797 3.987334 253.2797 3.987334 0.000000       0.000000 0.58 
1 1 1 7   0  13 o 281.8800 4.378339  11116.21       344.6262 29.64629      0.0    11116.21       344.6262 11116.21       344.6262 281.8800 4.378339 281.8800 4.378339 0.000000       0.000000 0.14 
1 1 1 7   0  14 f 37.21643 3.903011  199.9477       39.46600 30.86712      180.0  199.9477       39.46600 199.9477       39.46600 37.21643 3.903011 37.21643 3.903011 0.000000       0.000000 0.02 
1 1 1 7   0  15 o 59.14338 2.240571  490.9253       36.90253 67.41562      180.0  490.9253       36.90253 490.9253       36.90253 59.14338 2.240571 59.14338 2.240571 0.000000       0.000000 0.09 
1 1 1 7   0  16 o 174.8095 3.025392  4275.928       147.6604 17.35581      0.0    4275.928       147.6604 4275.928       147.6604 174.8095 3.025392 174.8095 3.025392 0.000000       0.000000 0.07 
1 1 1 7   0  17 o 312.8477 4.822769  13712.00       421.3157 33.28984      180.0  13712.00       421.3157 13712.00       421.3157 312.8477 4.822769 312.8477 4.822769 0.000000       0.000000 0.22 
1 1 1 7   0  18 o 73.65250 2.281100  760.3889       46.83793 46.30482      180.0  760.3889       46.83793 760.3889       46.83793 73.65250 2.281100 73.65250 2.281100 0.000000       0.000000 0.07 
1 1 1 7   0  19 f 30.85731 4.793915  142.5988       38.35946 32.35015      0.0    142.5988       38.35946 142.5988       38.35946 30.85731 4.793915 30.85731 4.793915 0.000000       0.000000 0.02 
1 1 1 7   0  20 o 137.1411 3.902159  2639.233       149.2408 41.49658      180.0  2639.233       149.2408 2639.233       149.2408 137.1411 3.902159 137.1411 3.902159 0.000000       0.000000 0.11 
1 1 1 7   0  21 o 50.48116 2.808069  359.7427       39.32257 74.01686      180.0  359.7427       39.32257 359.7427       39.32257 50.48116 2.808069 50.48116 2.808069 0.000000       0.000000 0.07 
1 1 1 7   0  22 o 73.40295 2.528431  756.3464       51.71355 45.85009      0.0    756.3464       51.71355 756.3464       51.71355 73.40295 2.528431 73.40295 2.528431 0.000000       0.000000 0.07 
1 1 1 7   0  23 o 11.17275 6.185960  24.26829       28.28661 44.24858      180.0  24.26829       28.28661 24.26829       28.28661 11.17275 6.185960 11.17275 6.185960 0.000000       0.000000 0.01 
1 1 1 7   0  24 o 13.46028 7.928788  30.44094       50.75825 44.16860      0.0    30.44094       50.75825 30.44094       50.75825 13.46028 7.928788 13.46028 7.928788 0.000000       0.000000 0.02 
1 1 1 7   0  25 o 10.88043 5.933833  23.74580       25.60538 2.715123      0.0    23.74580       25.60538 23.74580       25.60538 10.88043 5.933833 10.88043 5.933833 0.000000       0.000000 0.00 
1 1 1 7   0  26 o 16.92330 6.203318  54.29627       27.07123 5.410639      180.0  54.29627       27.07123 54.29627       27.07123 16.92330 6.203318 16.92330 6.203318 0.000000       0.000000 0.00 
1 1 1 7   0  27 o 44.87804 3.220614  288.3677       39.89427 45.14110      180.0  288.3677       39.89427 288.3677       39.89427 44.87804 3.220614 44.87804 3.220614 0.000000       0.000000 0.07 
1 1 1 7   0  28 o 14.46750 5.763658  41.54569       22.52797 9.776466      0.0    41.54569       22.52797 41.54569       22.52797 14.46750 5.763658 14.46750 5.763658 0.000000       0.000000 0.01 
1 1 1 7   0  29 o 9.551364 4.972871  19.37555       17.27721 1.431702      0.0    19.37555       17.27721 19.37555       17.27721 9.551364 4.972871 9.551364 4.972871 0.000000       0.000000 0.00 
1 1 1 7   0  30 o 17.11216 4.692311  50.41256       19.39434 35.65286      180.0  50.41256       19.39434 50.41256       19.39434 17.11216 4.692311 17.11216 4.692311 0.000000       0.000000 0.02 
1 1 1 7   0  31 o 9.184242 5.581395  13.46925       26.71848 53.04713      0.0    13.46925       26.71848 13.46925       26.71848 9.184242 5.581395 9.184242 5.581395 0.000000       0.000000 0.02 
1 1 1 7   0  32 o 10.38807 5.155188  23.69328       18.06115 3.862106      0.0    23.69328       18.06115 23.69328       18.06115 10.38807 5.155188 10.38807 5.155188 0.000000       0.000000 0.00 
1 1 1 7   1  0  o 364.0704 3.853532  18532.84       391.9720 68.46931      7.5    18433.13       551.3200 18634.76       557.3942 362.9281 5.437163 364.9040 5.467301 -1.975861      7.710650 0.71 
1 1 1 7   1  1  o 192.5496 2.197613  5180.684       118.2237 59.97162      99.7   5308.570       170.9879 5063.551       163.6411 194.8833 3.140363 190.3349 3.077254 4.548401       4.396746 0.42 
1 1 1 7   1  2  o 331.1834 4.999537  15342.46       462.6038 103.0996      -76.9  15436.27       658.4387 15251.02       650.0826 331.9704 7.099131 329.9784 7.051348 1.991974       10.00596 0.74 
1 1 1 7   1  3  o 282.0430 3.053519  11117.18       240.6173 142.3493      91.8   11131.76       340.6718 11102.65       339.8979 282.1684 4.321325 281.7994 4.317154 0.3689880      6.108328 0.74 
1 1 1 7   1  4  o 88.23173 1.590850  1087.601       39.21614 56.24255      27.8   1085.867       67.23564 1088.495       48.27894 88.11125 2.734535 88.26594 1.957734 -0.1546860     3.363094 0.09 
1 1 1 7   1  5  o 282.7781 3.070382  11173.46       242.5767 101.3764      -11.8  10975.20       337.1999 11386.10       349.2265 280.2223 4.306992 285.4171 4.379417 -5.194885      6.142432 0.38 
1 1 1 7   1  6  o 191.7491 2.215584  5136.876       118.6950 157.6345      23.0   5135.016       167.7873 5138.739       167.9330 191.7031 3.132703 191.7726 3.134287 -0.6945801E-01 4.431431 0.31 
1 1 1 7   1  7  o 370.3989 4.543772  19174.85       470.2157 85.73227      103.2  19440.95       825.5215 19047.05       572.0920 372.7747 7.926312 369.1184 5.547398 3.656250       9.674711 0.30 
1 1 1 7   1  8  o 260.9610 2.870354  9515.287       209.2772 211.2776      -176.3 9516.436       296.0628 9514.141       295.8627 260.9498 4.060842 260.9184 4.058586 0.3140259E-01  5.741302 0.50 
1 1 1 7   1  9  o 192.5758 2.592453  5181.607       139.4837 99.21513      -74.3  5146.994       169.7192 5253.640       244.8352 191.9228 3.165144 193.8731 4.520073 -1.950333      5.518080 0.20 
1 1 1 7   1  10 o 83.36684 2.136119  971.6637       49.71320 56.18705      -2.0   0.000000       0.000000 971.6637       49.71320 ?        ?        83.36684 2.136119 ?              ?        0.06 
1 1 1 7   1  11 o 212.5338 2.437125  6311.640       144.7160 98.90791      151.9  6327.605       204.9146 6295.753       204.4051 212.7765 3.446978 212.2403 3.447092 0.5362091      4.874844 0.25 
1 1 1 7   1  12 o 78.28955 1.530437  856.3427       33.47573 115.3577      -69.9  875.3385       47.31207 837.2990       47.37166 79.11899 2.142300 77.37754 2.193468 1.741447       3.066064 0.13 
1 1 1 7   1  13 o 334.6531 4.158660  15666.78       388.8294 147.4792      85.0   15915.46       483.7463 15212.83       653.5872 337.1746 5.135137 329.3268 7.103390 7.847809       8.765145 0.63 
1 1 1 7   1  14 o 322.3478 3.484521  14535.58       313.8186 165.1652      178.1  14501.88       442.7932 14569.60       444.8268 321.7515 4.925718 322.4998 4.936859 -0.7482605     6.973899 0.68 
1 1 1 7   1  15 o 171.0168 2.100081  4088.303       100.3427 77.21739      -153.5 4091.751       142.2830 4084.891       141.5320 171.0323 2.977583 170.8899 2.964336 0.1424408      4.201581 0.27 
1 1 1 7   1  16 o 77.60033 1.565932  841.5607       33.95059 32.20919      -17.9  841.3001       48.18273 841.8176       47.84581 77.54026 2.226400 77.56505 2.210090 -0.2478790E-01 3.137094 0.05 
1 1 1 7   1  17 o 123.7570 1.773076  2140.806       61.30672 42.84307      76.3   2123.735       86.49705 2158.038       86.90601 123.2259 2.512397 124.2176 2.504123 -0.9916916     3.547220 0.12 
1 1 1 7   1  18 o 80.26060 1.616226  900.3723       36.24227 106.7924      -107.9 883.6282       50.48098 918.1832       52.06431 79.45705 2.276315 80.99522 2.303091 -1.538177      3.238184 0.17 
1 1 1 7   1  19 o 155.8053 2.015739  3394.416       87.74597 99.84264      71.4   3328.541       122.4222 3464.010       125.8311 154.2125 2.841383 157.3170 2.862869 -3.104584      4.033544 0.29 
1 1 1 7   1  20 o 270.9756 3.496463  10292.39       264.7098 57.95285      135.5  10351.37       326.2817 10178.81       452.7733 271.5148 4.301188 268.5772 6.033938 2.937561       7.410035 0.28 
1 1 1 7   1  21 o 135.7567 1.922767  2577.715       72.92873 35.93452      -57.4  2555.170       102.0702 2601.228       104.2376 135.0809 2.704545 136.2888 2.737494 -1.207947      3.848173 0.09 
1 1 1 7   1  22 f 78.52161 1.975991  863.2577       43.31516 6.263838      1.1    879.5183       54.47831 835.3115       71.41925 79.20878 2.464724 77.07909 3.324222 2.129684       4.138275 0.01 
1 1 1 7   1  23 o 33.29382 3.186674  157.1441       29.28097 118.5782      -124.2 156.8086       33.83897 158.1439       58.41602 33.17118 3.715025 32.68403 6.624256 0.4871521      7.594879 0.09 
1 1 1 7   1  24 o 27.70557 2.978927  109.2103       22.69703 59.42967      43.9   92.96244       31.93403 125.7972       32.26542 25.18479 4.711569 29.55952 4.010201 -4.374731      6.187131 0.05 
1 1 1 7   1  25 o 112.5006 2.160745  1776.686       67.91555 52.69388      51.8   1923.088       128.0540 1719.388       80.11097 116.3209 3.945970 110.5530 2.593645 5.767899       4.722041 0.18 
1 1 1 7   1  26 o 88.85932 1.948488  1108.854       48.37394 16.65346      167.7  1103.818       78.80994 1111.899       61.27491 88.20818 3.203193 88.80569 2.472030 -0.5975189     4.046156 0.05 
1 1 1 7   1  27 o 19.62808 3.282319  56.30688       17.36478 18.97262      -143.7 66.47955       25.28371 47.22442       23.89050 21.05902 4.437487 17.70204 4.737337 3.356977       6.491044 0.01 
1 1 1 7   1  28 o 36.30446 2.107765  186.7806       21.28734 11.72254      -37.3  203.6450       28.61404 165.8783       31.85593 37.73500 2.732600 33.80883 3.419437 3.926174       4.377174 0.02 
1 1 1 7   1  29 o 33.26457 1.906100  156.8644       17.64072 7.583605      -143.3 143.1778       24.92179 170.6081       24.97379 31.48487 2.864458 34.48090 2.611782 -2.996031      3.876406 0.01 
1 1 1 7   1  30 o 27.65042 2.486676  110.2111       19.00521 30.47014      -29.2  125.3348       22.28526 69.87666       36.39363 29.40463 2.744327 20.61798 5.973906 8.786644       6.574107 0.03 
1 1 1 7   1  31 o 19.80356 2.497373  57.16636       13.51111 12.45714      165.8  67.74798       19.30562 47.00803       18.91554 21.25533 3.362658 17.41056 3.976152 3.844770       5.207423 0.01 
1 1 1 7   1  32 o 12.53783 3.982976  23.80275       15.67860 5.910954      78.2   11.19478       29.67999 28.68285       18.46527 12.28811 5.146466 13.63973 4.321197 -1.351618      6.720034 0.00 
1 1 1 7   2  0  o 288.2272 3.107288  11611.87       250.2230 90.95141      -2.9   11450.39       349.0027 11782.69       358.9442 286.1354 4.365624 290.2529 4.426287 -4.117554      6.216968 0.73 
1 1 1 7   2  1  o 214.8366 3.398457  6451.846       203.9863 32.36193      -115.9 6451.846       203.9863 0.000000       0.000000 214.8366 3.398457 ?        ?        ?              ?        0.26 
1 1 1 7   2  2  o 173.1481 2.342776  4189.272       113.3338 93.37363      -74.3  4237.668       198.7932 4165.968       137.9479 174.0952 4.086994 172.6539 2.859749 1.441299       4.988155 0.47 
1 1 1 7   2  3  o 217.0653 2.432911  6583.736       147.5460 105.8441      69.1   6559.445       207.9035 6608.384       209.4281 216.6371 3.434932 217.4433 3.447291 -0.8062592     4.866475 0.52 
1 1 1 7   2  4  o 655.5959 6.802140  60136.33       1245.927 234.2995      -146.4 60508.75       1773.587 59773.48       1750.650 657.0973 9.660776 653.1070 9.594100 3.990295       13.61534 0.90 
1 1 1 7   2  5  o 305.6938 3.289742  13058.17       280.9696 46.99570      -111.8 13154.57       400.2512 12964.52       394.5130 306.7740 4.669854 304.5512 4.636499 2.222778       6.580628 0.19 
1 1 1 7   2  6  o 534.8467 7.893237  40020.66       1179.493 171.1272      -55.3  0.000000       0.000000 40020.66       1179.493 ?        ?        534.8467 7.893237 ?              ?        0.69 
1 1 1 7   2  7  o 395.4833 4.183222  21858.38       462.2213 135.3497      -27.2  22046.54       659.4441 21676.67       648.0637 397.0975 5.943880 393.7553 5.890884 3.342224       8.368526 0.47 
1 1 1 7   2  8  o 486.4442 5.094690  33077.57       692.4072 88.35388      154.7  33139.18       980.5464 33016.30       977.8824 486.7359 7.210476 485.8332 7.204247 0.9026794      10.19275 0.41 
1 1 1 7   2  10 o 61.11033 1.521579  521.7268       25.97886 27.58563      -99.2  530.1435       36.34983 512.9391       37.14229 61.56274 2.116508 60.55108 2.199165 1.011662       3.052202 0.02 
1 1 1 7   2  11 o 388.1135 4.756955  21062.69       515.8204 90.62804      151.2  20806.12       623.6975 21618.03       917.5871 385.6537 5.788496 392.8043 8.361039 -7.150635      10.16925 0.41 
1 1 1 7   2  12 o 441.4288 5.377121  27268.24       663.1646 148.8665      15.2   26861.04       799.2110 28168.37       1188.255 437.9396 6.531853 447.8321 9.496943 -9.892456      11.52636 0.69 
1 1 1 7   2  13 o 62.17548 2.252831  540.9699       39.06970 26.66518      151.1  0.000000       0.000000 540.9699       39.06970 ?        ?        62.17548 2.252831 ?              ?        0.03 
1 1 1 7   2  14 o 119.3438 1.713774  1990.355       57.14318 28.69794      -34.0  1974.301       80.08543 2007.007       81.56007 118.8415 2.411986 119.8210 2.436318 -0.9794922     3.428312 0.07 
1 1 1 7   2  15 o 91.03258 1.571957  1158.076       39.98050 17.35331      -114.2 1136.385       55.75742 1181.031       57.35849 90.15943 2.213506 91.91281 2.233628 -1.753380      3.144631 0.03 
1 1 1 7   2  16 o 101.1870 1.882477  1431.165       53.21883 97.35346      -29.5  1488.245       93.88756 1404.142       64.59922 103.0721 3.264406 100.2122 2.307257 2.859901       3.997473 0.21 
1 1 1 7   2  17 o 166.0970 2.392137  3858.111       111.0091 15.84357      4.3    4002.773       197.3179 3791.122       134.2739 168.9946 4.179100 164.6050 2.919697 4.389572       5.097990 0.06 
1 1 1 7   2  18 o 182.5462 2.221303  4659.914       113.2899 87.64210      136.5  4682.812       160.5733 4637.219       159.8613 182.8989 3.142326 182.0062 3.143738 0.8927002      4.444919 0.31 
1 1 1 7   2  19 o 50.64521 2.124429  359.3267       29.99342 52.89835      22.7   385.9544       52.70994 346.5764       36.47422 52.35578 3.625836 49.69810 2.636282 2.657684       4.482931 0.05 
1 1 1 7   2  20 o 112.6363 1.780441  1773.890       56.02950 52.35065      127.5  1789.556       79.47953 1758.412       78.99803 113.0822 2.515650 112.0933 2.522468 0.9888611      3.562491 0.11 
1 1 1 7   2  22 o 113.5907 1.839262  1805.047       58.37100 49.59024      -176.7 1816.325       81.31158 1793.056       83.84483 113.8691 2.555851 113.1253 2.652807 0.7438049      3.683715 0.12 
1 1 1 7   2  23 o 52.35042 1.981854  384.2656       28.93462 47.91587      82.1   394.3078       41.43627 374.7090       40.42203 52.93299 2.811929 51.59660 2.814713 1.336388       3.978637 0.06 
1 1 1 7   2  24 o 30.90101 2.656125  135.1310       22.70920 26.59111      -8.3   160.7109       32.03717 109.2988       32.19473 33.58110 3.464332 27.44133 4.343671 6.139778       5.555994 0.02 
1 1 1 7   2  25 o 52.82400 2.102463  392.2430       30.96721 30.13527      -176.9 472.4647       51.62796 347.1617       38.70228 57.75381 3.212239 49.56683 2.806158 8.186981       4.265326 0.05 
1 1 1 7   2  26 o 78.34998 2.103306  863.5270       46.00015 29.93146      121.6  893.7490       86.99472 851.7975       54.19653 79.02523 3.952731 77.70480 2.499645 1.320427       4.676784 0.07 
1 1 1 7   2  27 o 31.52815 2.284263  140.9740       19.98482 30.23583      25.4   143.3775       28.27445 138.5745       28.25116 31.55841 3.253341 31.00314 3.312798 0.5552750      4.643152 0.03 
1 1 1 7   2  28 o 44.03043 1.826156  273.5754       22.41599 38.44097      -69.4  296.5159       32.00106 251.4756       31.40921 45.63880 2.519461 41.96185 2.693338 3.676956       3.688056 0.06 
1 1 1 7   2  29 o 57.19628 2.256082  465.2097       35.98161 11.64441      64.3   465.2097       35.98161 0.000000       0.000000 57.19628 2.256082 ?        ?        ?              ?        0.03 
1 1 1 7   2  30 o 21.55492 2.416346  67.17387       14.30159 22.06201      155.7  65.27420       19.43712 69.41636       21.11831 20.89119 3.450456 21.47880 3.649609 -0.5876122     5.022478 0.02 
1 1 1 7   2  31 o 20.51116 2.399975  61.09236       13.49360 25.23932      -100.2 57.55373       18.37308 65.23600       19.88175 19.49926 3.501171 20.76577 3.554590 -1.266510      4.989319 0.02 
1 1 1 7   2  32 o 27.53381 2.307403  109.5476       17.58699 6.205867      132.2  109.4842       29.13709 109.5839       22.05841 26.65801 4.038409 27.26058 2.942780 -0.6025715     4.996869 0.01 
1 1 1 7   3  0  o 178.9150 2.389519  4473.219       119.4450 32.15311      -164.4 4445.516       145.7592 4529.856       208.4101 178.3452 2.925256 179.9834 4.144532 -1.638214      5.072895 0.23 
1 1 1 7   3  1  o 272.6029 3.413103  10387.77       259.9506 59.51923      120.1  10494.89       321.7614 10186.45       441.1014 273.9592 4.203753 269.7795 5.852194 4.179749       7.205534 0.50 
1 1 1 7   3  2  o 265.4548 5.796775  9859.885       429.9202 145.8729      -148.1 9859.885       429.9202 0.000000       0.000000 265.4548 5.796775 ?        ?        ?              ?        0.75 
1 1 1 7   3  3  o 214.4856 2.409071  6428.030       144.3639 67.04563      -16.1  6384.362       202.7902 6472.900       205.5608 213.7314 3.396001 215.2076 3.418786 -1.476242      4.818809 0.33 
1 1 1 7   3  4  o 79.62543 1.555259  885.7637       34.59914 180.0572      -44.6  858.0372       59.55883 899.8868       42.50729 78.31564 2.726149 80.25621 1.895719 -1.940575      3.320488 0.23 
1 1 1 7   3  5  o 445.7708 4.677062  27774.87       582.4994 156.9174      121.7  27652.69       819.6302 27899.56       827.9904 444.6636 6.597442 446.6411 6.635227 -1.977539      9.356948 0.66 
1 1 1 7   3  6  o 283.3171 3.075009  11215.65       243.4052 139.6478      116.1  11137.04       341.7185 11296.61       346.7916 282.2910 4.332720 284.3052 4.365891 -2.014221      6.150891 0.39 
1 1 1 7   3  7  o 185.1610 2.492806  4790.105       128.9582 173.6384      -117.4 4806.765       222.9122 4781.725       158.1006 185.4551 4.302136 184.9919 3.058934 0.4632111      5.278774 0.32 
1 1 1 7   3  8  o 40.53210 1.542150  229.8445       17.43185 95.72299      145.6  231.2499       24.12155 228.3082       25.21984 40.62819 2.132506 40.36186 2.245305 0.2663269      3.096607 0.04 
1 1 1 7   3  9  o 248.0430 2.753186  8596.664       190.7978 129.6407      26.7   8593.710       269.5028 8599.633       270.1560 247.9732 3.889983 248.0584 3.898071 -0.8518982E-01 5.506989 0.34 
1 1 1 7   3  10 o 310.2502 3.352216  13451.55       290.5728 65.31864      -81.3  13275.58       405.2391 13637.77       416.8718 308.1566 4.706835 312.3283 4.777276 -4.171661      6.706464 0.24 
1 1 1 7   3  11 o 412.6630 5.041720  23815.91       581.2796 96.75990      28.7   23534.33       702.8544 24425.32       1034.007 410.1040 6.134236 417.4118 8.866413 -7.307770      10.78156 0.46 
1 1 1 7   3  12 o 140.5788 2.120330  2761.496       83.27874 120.8158      142.0  2739.706       101.1704 2807.288       146.6641 140.0134 2.586266 141.6496 3.709124 -1.636261      4.521767 0.25 
1 1 1 7   3  13 o 206.3996 2.392430  5954.127       137.9618 92.60241      132.6  5811.565       190.4551 6111.522       200.1184 203.8646 3.343797 209.0544 3.426234 -5.189774      4.787490 0.32 
1 1 1 7   3  14 o 286.6545 3.140026  11492.76       251.4796 122.2469      -8.2   11430.31       353.4797 11556.77       357.8524 285.7035 4.428310 287.2749 4.458568 -1.571381      6.284009 0.58 
1 1 1 7   3  15 o 210.7175 2.818738  6210.371       165.9457 78.09019      -167.1 6135.930       284.5432 6248.740       204.2841 209.1953 4.868392 211.3014 3.460361 -2.106094      5.972883 0.34 
1 1 1 7   3  16 o 203.7434 2.380944  5804.584       135.5325 66.52136      42.9   5783.970       190.7746 5825.591       192.5819 203.2832 3.358987 204.0110 3.378711 -0.7277832     4.764292 0.28 
1 1 1 7   3  17 o 124.0607 2.510449  2152.658       87.01543 36.65902      -127.6 0.000000       0.000000 2152.658       87.01543 ?        ?        124.0607 2.510449 ?              ?        0.10 
1 1 1 7   3  18 o 79.40134 1.885033  881.3897       41.81746 48.63064      -143.5 982.5510       75.11095 835.9485       50.34092 83.71178 3.217475 77.27660 2.334321 6.435181       3.975072 0.08 
1 1 1 7   3  19 o 231.1844 2.651986  7479.031       171.2934 45.10458      -39.0  7500.779       242.5828 7457.404       241.9095 231.3209 3.753482 230.6510 3.753934 0.6698761      5.308545 0.20 
1 1 1 7   3  20 o 73.13718 1.706363  747.8649       34.86747 67.41680      21.2   772.7799       49.11356 722.5472       49.50892 74.27885 2.369635 71.81312 2.471249 2.465736       3.423776 0.09 
1 1 1 7   3  21 o 78.54121 1.971443  863.4205       43.22642 39.02432      -93.8  851.4637       53.04163 887.0649       74.58908 77.95480 2.438359 79.46330 3.367312 -1.508499      4.157449 0.06 
1 1 1 7   3  22 o 13.67667 4.830273  23.04639       23.00686 86.61643      94.9   26.97579       29.63962 17.09008       36.49206 15.12016 5.466220 14.87655 5.898893 0.2436104      8.042170 0.02 
1 1 1 7   3  23 o 144.7106 2.004938  2932.452       81.06105 51.67678      173.7  2967.880       115.2117 2897.722       114.0721 145.4066 2.835969 143.6763 2.841733 1.730301       4.014744 0.17 
1 1 1 7   3  24 o 111.7717 2.082048  1751.538       65.01797 54.48602      -98.8  1642.741       104.7128 1819.801       82.94420 107.8409 3.479962 113.8117 2.608485 -5.970787      4.349061 0.17 
1 1 1 7   3  25 o 53.38935 1.887030  400.2276       28.10352 60.76577      -13.9  393.0584       39.76227 407.3839       39.72651 52.76640 2.706176 53.73228 2.654488 -0.9658890     3.790738 0.10 
1 1 1 7   3  26 o 13.09925 4.148314  24.28066       17.01880 15.55682      -25.5  8.389729       24.60103 38.86580       23.56860 11.70459 4.771898 16.26982 4.833160 -4.565239      6.791940 0.01 
1 1 1 7   3  27 o 24.99249 3.398216  90.76996       23.11447 24.44494      166.1  39.30204       51.14602 103.9799       25.91155 18.31031 7.063516 26.73144 3.557698 -8.421131      7.908885 0.02 
1 1 1 7   3  28 o 13.57670 3.889469  27.44479       15.50957 18.87908      -153.8 39.04139       21.09989 13.81466       22.87519 16.05692 4.515521 11.96079 4.692657 4.096137       6.512370 0.01 
1 1 1 7   3  29 o 18.99414 2.750680  52.63340       14.17283 19.37021      88.1   56.82127       19.92570 48.34509       20.16325 19.41192 3.810057 17.77999 4.137048 1.631922       5.624207 0.01 
1 1 1 7   3  30 o 14.93918 3.455209  33.87458       14.13422 34.30673      -170.4 32.23011       17.66535 36.80030       23.56278 14.48793 4.151138 15.45328 4.879524 -0.9653454     6.406380 0.02 
1 1 1 7   3  31 o 31.31326 3.605020  146.8766       30.96406 5.168396      -156.6 146.8766       30.96406 0.000000       0.000000 31.31326 3.605020 ?        ?        ?              ?        0.01 
1 1 1 7   3  32 o 19.82843 2.603287  57.73638       14.07384 12.42135      -25.2  83.85421       19.81044 31.12244       19.99771 23.75812 3.055134 14.14431 4.498835 9.613811       5.438139 0.01 
1 1 1 7   4  1  o 409.7729 4.311835  23479.05       493.6466 123.3445      -75.1  23394.38       695.6345 23564.93       700.6359 408.8401 6.089993 410.3249 6.111583 -1.484802      8.627831 0.83 
1 1 1 7   4  2  o 57.61585 1.719020  464.2027       27.64063 103.7374      137.7  445.9196       39.90865 481.0585       38.31927 56.43362 2.537644 58.62857 2.344086 -2.194946      3.454616 0.16 
1 1 1 7   4  3  o 219.5168 4.930751  6737.492       302.4068 82.94823      -45.3  6737.492       302.4068 0.000000       0.000000 219.5168 4.930751 ?        ?        ?              ?        0.33 
1 1 1 7   4  4  o 147.4281 1.815519  3036.574       74.78112 179.5022      -172.2 2978.040       103.9619 3099.332       107.6473 145.9934 2.548768 148.9364 2.586970 -2.942978      3.631615 0.37 
1 1 1 7   4  5  o 300.1931 3.236382  12592.08       271.4384 126.3993      38.9   12503.29       381.0584 12683.53       386.7486 299.0940 4.560086 301.2408 4.595197 -2.146820      6.473810 0.40 
1 1 1 7   4  6  f 617.6572 6.416323  53346.33       1107.247 75.53188      -119.0 53250.62       1562.732 53442.82       1569.055 616.7995 9.068377 617.9089 9.088725 -1.109436      12.83902 0.44 
1 1 1 7   4  7  o 406.2614 4.288397  23067.00       486.7560 29.79736      -117.5 22904.09       683.1309 23235.02       693.7457 404.7329 6.041219 407.6432 6.091290 -2.910309      8.579053 0.13 
1 1 1 7   4  8  o 232.2332 2.998330  7535.891       194.5426 204.8160      9.6    7306.589       325.4809 7663.344       242.6584 228.6205 5.095649 234.1738 3.708909 -5.553299      6.302511 0.47 
1 1 1 7   4  9  o 193.1991 2.604054  5215.308       140.5613 262.8259      2.1    5128.236       169.3228 5408.327       252.1018 191.5702 3.163565 196.6994 4.587352 -5.129211      5.572427 0.50 
1 1 1 7   4  11 o 306.1234 3.316087  13098.05       283.6177 115.7830      87.1   12977.91       396.9566 13223.33       405.3677 304.6364 4.663912 307.4996 4.718389 -2.863159      6.634400 0.43 
1 1 1 7   4  12 o 361.0905 3.864723  18232.84       389.8928 109.5138      -97.2  18305.20       553.3735 18161.51       549.4310 361.6212 5.477139 360.2014 5.459552 1.419800       7.733418 0.53 
1 1 1 7   4  13 o 132.9484 2.056505  2470.139       76.38774 152.6615      132.9  2480.148       93.59386 2450.171       132.1991 133.2042 2.514887 132.3078 3.579575 0.8964081      4.374702 0.33 
1 1 1 7   4  14 o 139.7297 2.139941  2729.091       83.54133 115.0067      -80.3  2887.497       149.9573 2657.802       100.5983 143.5910 3.741103 137.8725 2.611573 5.718552       4.562473 0.32 
1 1 1 7   4  15 o 87.73705 1.567268  1075.765       38.41819 55.66071      -17.5  1059.930       53.33741 1092.837       55.38340 87.04493 2.194948 88.38383 2.244644 -1.338898      3.139462 0.11 
1 1 1 7   4  16 o 68.78010 1.553544  661.1380       29.85364 96.25418      141.8  641.1346       41.01685 683.6722       43.53438 67.68305 2.171872 69.89098 2.232327 -2.207932      3.114532 0.14 
1 1 1 7   4  17 o 23.96564 2.712274  81.37378       17.84190 55.71407      -160.0 73.23843       24.91183 89.94159       25.56539 22.51149 4.112358 25.06301 3.767427 -2.551519      5.577185 0.03 
1 1 1 7   4  18 o 160.0065 2.355202  3580.851       105.2875 89.18022      21.1   3489.058       177.5548 3630.634       130.7573 157.7057 4.033021 161.0637 2.905746 -3.357956      4.970777 0.27 
1 1 1 7   4  19 o 103.6435 2.454663  1502.871       71.07959 74.82685      -82.1  1519.182       98.81229 1485.380       102.3231 104.0769 3.402748 102.8914 3.564841 1.185547       4.928163 0.15 
1 1 1 7   4  20 o 210.7424 2.489397  6215.668       146.5739 37.83227      25.6   6208.462       206.1932 6223.028       208.3980 210.4287 3.507184 210.6680 3.540659 -0.2393036     4.983634 0.15 
1 1 1 7   4  21 o 63.65703 1.798612  567.1694       31.95649 59.48761      -153.4 581.4366       44.68118 552.2289       45.72346 64.39719 2.488082 62.74432 2.614003 1.652866       3.608818 0.07 
1 1 1 7   4  22 o 104.6013 2.103508  1531.536       61.47408 74.54675      71.6   1532.661       73.52474 1528.922       112.0611 104.5945 2.516018 104.1957 3.856064 0.3988113      4.604300 0.16 
1 1 1 7   4  23 o 42.86040 2.665595  258.7522       31.76188 68.68638      -66.0  294.0969       46.49622 227.8296       43.49046 45.54381 3.685535 40.00113 3.942644 5.542683       5.397000 0.07 
1 1 1 7   4  24 o 27.64337 2.827560  108.5847       21.53072 59.03947      -150.9 105.2461       30.09029 112.0875       30.82092 26.95434 4.126788 27.84407 4.083158 -0.8897247     5.805390 0.05 
1 1 1 7   4  25 o 37.71704 2.233740  200.5362       23.43321 44.81561      43.7   165.7531       32.52018 238.1015       33.79575 34.04670 3.467069 40.97608 2.972235 -6.929382      4.566700 0.05 
1 1 1 7   4  26 o 62.53673 1.777810  549.3848       31.03062 12.05001      139.0  558.7342       44.00278 540.1357       43.76603 62.89427 2.509174 61.82886 2.538985 1.065414       3.569649 0.03 
1 1 1 7   4  27 o 40.76089 1.957581  234.4592       22.22813 10.11065      -71.0  232.8784       30.84157 236.1678       32.06475 40.42670 2.746911 40.68556 2.838635 -0.2588654     3.950110 0.02 
1 1 1 7   4  28 o 12.07615 4.380395  18.35404       19.05440 11.56014      -108.0 52.67007       43.76177 10.32636       21.16611 18.92332 6.663647 11.17407 4.472095 7.749249       8.025199 0.00 
1 1 1 7   4  29 o 10.47820 3.689778  14.45228       13.41749 16.47758      71.6   8.515295       18.45139 21.11478       19.54630 10.32989 4.161181 12.53006 4.449639 -2.200165      6.092185 0.01 
1 1 1 7   4  30 o 35.76115 3.236442  187.6300       31.98657 33.25817      99.4   187.6300       31.98657 0.000000       0.000000 35.76115 3.236442 ?        ?        ?              ?        0.05 
1 1 1 7   4  31 o 12.70859 3.785452  24.59488       14.44256 25.73117      -103.6 25.33471       18.05287 23.27949       24.07173 13.01700 4.285620 13.16733 4.898432 -0.1503353     6.508546 0.01 
1 1 1 7   4  32 o 8.868872 3.684299  4.496671       15.03007 5.716741      -15.9  -37.83155      27.79041 21.99667       17.86895 8.234138 3.979527 12.30754 4.263192 -4.073404      5.831933 0.00 
1 1 1 7   5  0  o 302.5986 3.246947  12798.21       274.5067 142.5792      151.4  13078.19       396.6553 12540.86       380.2842 305.8043 4.642573 299.4632 4.545211 6.341156       6.497109 0.79 
1 1 1 7   5  2  o 377.0771 4.607994  19879.17       485.4594 60.31373      -57.6  19326.37       816.9993 20180.87       603.5658 371.5045 7.871306 379.8460 5.687302 -8.341522      9.710966 0.47 
1 1 1 7   5  3  o 146.7982 3.586208  3011.628       147.0845 38.91015      36.1   0.000000       0.000000 3011.628       147.0845 ?        ?        146.7982 3.586208 ?              ?        0.09 
1 1 1 7   5  4  o 260.7254 2.851561  9498.242       207.7193 150.7399      -109.2 9595.087       296.2649 9404.606       291.3167 262.0220 4.046985 259.4089 4.019478 2.613068       5.703884 0.47 
1 1 1 7   5  5  o 398.6136 4.207052  22206.20       468.5337 94.38473      -53.0  22146.02       660.5283 22267.14       664.7047 397.9869 5.940347 399.0726 5.961644 -1.085724      8.415992 0.38 
1 1 1 7   5  7  o 349.2661 3.723562  17047.08       363.3506 162.7107      -40.7  16957.74       510.7558 17138.61       517.0120 348.2879 5.248849 350.1386 5.285058 -1.850769      7.448642 0.52 
1 1 1 7   5  8  f 176.6485 2.430753  4359.864       119.9670 144.5149      -43.8  4217.551       142.3105 4709.370       223.0190 173.7350 2.931832 183.5588 4.348664 -9.823868      5.244666 0.28 
1 1 1 7   5  9  o 46.66397 1.599797  304.5721       20.82643 111.1495      97.0   327.3272       28.94704 280.1534       29.98649 48.35490 2.148019 44.71341 2.409261 3.641483       3.227774 0.06 
1 1 1 7   5  10 o 138.7406 2.086813  2689.446       80.89059 139.5052      -162.6 2572.393       133.2749 2757.715       101.7820 135.6207 3.520296 140.4839 2.593186 -4.863251      4.372310 0.24 
1 1 1 7   5  11 o 187.0025 2.208731  4886.414       115.3987 91.45513      -156.0 4867.213       162.0756 4906.157       164.3450 186.6106 3.108639 187.3547 3.139648 -0.7440796     4.418261 0.24 
1 1 1 7   5  12 o 383.3613 4.077284  20555.99       436.7069 162.1660      41.3   20230.81       607.0825 20904.71       628.6771 380.0886 5.716788 386.3492 5.824207 -6.260681      8.161070 0.71 
1 1 1 7   5  13 o 163.1777 2.339904  3721.778       106.6768 133.0471      -48.5  3752.600       186.0086 3706.672       130.2203 163.7578 4.065558 162.8232 2.862540 0.9346161      4.972212 0.36 
1 1 1 7   5  14 o 146.9734 2.180941  3019.587       89.55576 118.8818      169.8  2949.338       107.6194 3177.774       161.4937 145.2306 2.652293 150.6201 3.840752 -5.389526      4.667551 0.36 
1 1 1 7   5  15 o 296.6742 3.242705  12316.63       268.7807 48.45990      82.6   12307.66       379.3426 12325.66       380.8888 296.3111 4.582187 296.5242 4.597558 -0.2131348     6.491069 0.30 
1 1 1 7   5  16 o 126.4612 1.764585  2235.341       62.34627 122.6013      -36.1  2262.098       88.25622 2208.686       88.08590 127.1801 2.483793 125.6682 2.508824 1.511879       3.530358 0.32 
1 1 1 7   5  17 o 201.5157 2.369798  5679.325       133.4231 12.76733      134.7  5635.224       186.8120 5725.245       190.6232 200.6193 3.332891 202.2097 3.374140 -1.590378      4.742677 0.06 
1 1 1 7   5  18 o 190.4387 2.643649  5074.365       140.6597 70.22443      54.4   5041.536       170.3203 5144.786       249.4482 189.7498 3.212729 191.4347 4.663898 -1.684830      5.663353 0.26 
1 1 1 7   5  19 o 259.7231 2.915715  9444.138       211.5760 86.29579      -163.7 9390.158       296.9754 9499.776       301.5032 258.6982 4.108811 260.1931 4.147491 -1.494812      5.838151 0.41 
1 1 1 7   5  20 o 61.63826 2.441359  532.5533       41.95976 74.46436      -56.4  570.8153       62.57937 501.3015       56.55677 63.70304 3.529893 59.70087 3.404847 4.002167       4.904399 0.09 
1 1 1 7   5  21 o 71.95750 1.754097  724.1438       35.26472 47.17879      146.7  740.6313       49.35909 706.9529       50.40092 72.69357 2.433734 71.00864 2.544598 1.684929       3.521085 0.07 
1 1 1 7   5  22 o 98.36674 2.031910  1354.370       55.84233 42.89726      -7.9   1357.811       94.26735 1352.510       69.31281 98.25142 3.439394 98.21373 2.528085 0.3768921E-01  4.268565 0.09 
1 1 1 7   5  23 o 41.75200 2.138642  244.9018       24.86434 10.09617      -172.6 241.5540       34.44677 248.5435       35.92687 41.35142 3.002029 41.93512 3.088073 -0.5836983     4.306782 0.01 
1 1 1 7   5  24 o 107.7116 2.024602  1626.786       60.92744 77.94374      97.5   1579.470       74.84985 1719.703       104.8897 106.0232 2.526848 110.3173 3.407215 -4.294067      4.241942 0.24 
1 1 1 7   5  25 f 89.06466 1.763517  1112.230       43.88295 61.41648      -118.3 1089.973       61.36586 1135.523       62.77795 87.97114 2.499288 89.79025 2.504908 -1.819115      3.538503 0.17 
1 1 1 7   5  26 o 40.76934 2.088252  234.4153       23.70708 6.932012      -22.0  292.5924       34.47421 182.2209       32.65356 45.41620 2.729490 35.65826 3.315615 9.757938       4.294580 0.01 
1 1 1 7   5  27 o 45.22286 1.850263  288.2819       23.32837 37.38797      55.9   270.6445       32.18425 307.8063       33.86226 43.60699 2.654227 46.52650 2.615512 -2.919506      3.726369 0.06 
1 1 1 7   5  28 o 61.19482 2.372134  532.0315       40.48009 26.46840      160.9  532.0315       40.48009 0.000000       0.000000 61.19482 2.372134 ?        ?        ?              ?        0.06 
1 1 1 7   5  29 o 33.38610 2.486202  159.9082       23.02417 19.32051      15.5   118.3072       46.25761 173.6088       26.54612 26.85763 6.277838 34.68999 2.761745 -7.832359      6.858460 0.03 
1 1 1 7   5  30 o 14.42789 3.375699  31.60176       13.36444 14.35420      86.8   40.18317       18.80630 22.84684       18.99545 16.08772 4.155090 12.68606 4.395456 3.401657       6.048538 0.01 
1 1 1 7   5  31 o 12.89549 3.462514  25.43605       12.73661 24.21072      -3.3   33.63721       17.75146 16.73452       18.28497 14.68164 4.146306 11.46009 4.268092 3.221545       5.950501 0.01 
1 1 1 7   5  32 o 19.74415 3.860285  60.43193       20.53112 27.27653      168.8  14.50432       30.61506 97.96864       27.67746 12.72697 5.270080 25.13789 4.080622 -12.41092      6.665225 0.02 
1 1 1 7   6  0  o 400.2975 5.966410  22419.42       667.2778 163.6055      -95.5  22496.50       948.0114 22343.72       939.3944 400.6682 8.468722 399.3125 8.420236 1.355652       11.94235 0.84 
1 1 1 7   6  1  o 326.3759 4.027387  14889.86       367.2420 80.23234      -121.8 14926.37       638.5311 14871.81       448.9192 326.5684 6.998374 326.1271 4.926862 0.4412231      8.558693 0.52 
1 1 1 7   6  2  o 262.7687 3.314457  9649.105       243.3307 117.7097      -42.5  9682.280       423.6200 9632.770       297.2634 263.1227 5.762451 262.5224 4.052885 0.6002808      7.044978 0.47 
1 1 1 7   6  3  o 273.2818 2.971798  10435.48       226.9033 12.29696      -151.3 10224.44       314.5032 10664.57       327.6816 270.4714 4.161912 276.2287 4.245926 -5.757324      5.945537 0.05 
1 1 1 7   6  4  o 580.1831 6.970296  47081.80       1129.866 221.6290      98.8   46722.02       1372.431 47838.48       1990.374 577.7864 8.501826 584.0762 12.19704 -6.289795      14.86771 0.81 
1 1 1 7   6  5  o 448.1233 4.707612  28068.18       589.3985 202.4028      -80.7  27619.77       819.4900 28548.70       848.3286 444.4117 6.600052 451.8144 6.720370 -7.402710      9.419346 0.69 
1 1 1 7   6  6  o 480.2466 5.035664  32239.71       675.6656 215.9469      158.5  32889.46       974.2654 31637.63       937.8457 484.8983 7.191439 475.5923 7.058067 9.306000       10.07636 0.74 
1 1 1 7   6  7  o 121.5543 3.395771  2066.317       115.2110 93.42813      -74.5  0.000000       0.000000 2066.317       115.2110 ?        ?        121.5543 3.395771 ?              ?        0.13 
1 1 1 7   6  8  o 326.3753 3.504283  14885.94       319.5415 32.18158      -142.6 14627.98       443.4810 15164.47       460.8173 323.4775 4.907046 329.3510 5.007937 -5.873566      7.011315 0.12 
1 1 1 7   6  9  o 114.9285 1.637564  1845.342       52.58195 82.58189      -150.6 1856.869       73.82021 1833.470       74.91613 115.2817 2.291945 114.5526 2.340775 0.7290955      3.276010 0.12 
1 1 1 7   6  10 o 115.6145 2.375051  1867.732       76.71779 53.46381      165.7  0.000000       0.000000 1867.732       76.71779 ?        ?        115.6145 2.375051 ?              ?        0.08 
1 1 1 7   6  11 o 261.0752 3.324872  9528.124       242.5222 114.9476      -30.1  9306.065       408.4489 9649.042       301.4048 257.8479 5.669741 262.6797 4.106888 -4.831757      7.000892 0.42 
1 1 1 7   6  12 o 291.0201 3.673270  11844.52       298.6666 37.45203      150.4  11637.83       508.3015 11953.51       369.1034 288.1519 6.313775 292.2711 4.520135 -4.119202      7.765009 0.19 
1 1 1 7   6  13 o 163.4025 2.019012  3731.664       92.17399 109.1330      93.3   3661.209       127.7828 3808.090       133.0863 161.8161 2.826440 165.0268 2.886477 -3.210693      4.039865 0.31 
1 1 1 7   6  14 o 73.70905 1.511885  759.2281       31.13511 37.04525      10.3   802.7883       44.01303 715.5940       44.05039 75.75381 2.081506 71.51167 2.207407 4.242149       3.034026 0.06 
1 1 1 7   6  15 o 149.4086 1.930163  3120.385       80.57130 108.2188      -149.3 3092.812       112.3880 3149.542       115.5686 148.7014 2.705166 150.0554 2.756622 -1.353989      3.862239 0.34 
1 1 1 7   6  16 o 108.0469 1.896692  1631.941       57.25585 71.00700      -25.4  1693.063       71.71945 1524.529       95.07478 110.0322 2.332954 104.3093 3.266382 5.722916       4.013967 0.17 
1 1 1 7   6  17 o 81.95463 2.268676  940.0059       51.89659 122.6401      79.4   913.0371       69.01276 975.1030       78.72903 80.70722 3.066173 83.37867 3.386678 -2.671448      4.568480 0.21 
1 1 1 7   6  18 o 21.23118 3.132707  64.46571       18.02493 81.75080      -124.2 55.72838       24.40924 74.94415       26.73088 19.53696 4.555977 22.73309 4.367340 -3.196123      6.311147 0.03 
1 1 1 7   6  19 o 36.31508 2.189857  185.1372       22.11520 59.09731      -160.4 186.5297       30.37451 183.5663       32.26200 36.37211 3.016125 36.05441 3.237166 0.3176956      4.424506 0.04 
1 1 1 7   6  20 o 148.8421 1.989539  3098.823       82.73493 21.98535      37.9   3038.342       114.7935 3164.200       119.3492 147.2900 2.789543 150.3024 2.842123 -3.012375      3.982363 0.06 
1 1 1 7   6  21 o 140.7209 2.776013  2774.686       109.1417 6.057645      -164.9 0.000000       0.000000 2774.686       109.1417 ?        ?        140.7209 2.776013 ?              ?        0.02 
1 1 1 7   6  22 o 113.8513 1.819975  1813.829       57.89145 75.49153      50.3   1794.486       80.62931 1834.411       83.17161 113.1499 2.550515 114.3939 2.602324 -1.243988      3.643791 0.19 
1 1 1 7   6  23 o 116.3750 2.146169  1898.238       69.78056 24.55877      161.5  1876.353       82.41786 1953.644       131.1365 115.6226 2.551337 117.5119 4.000042 -1.889343      4.744434 0.08 
1 1 1 7   6  24 o 74.99681 1.747702  788.0411       36.62024 9.610239      -156.3 775.0207       50.69969 802.2438       52.95133 74.22987 2.447993 75.50979 2.513439 -1.279922      3.508568 0.02 
1 1 1 7   6  25 o 57.50454 2.008387  464.8375       32.21760 23.92672      -37.8  445.1726       40.87352 497.1001       52.35357 56.15180 2.612520 59.19667 3.177110 -3.044868      4.113306 0.05 
1 1 1 7   6  26 o 48.12403 1.888213  325.9720       25.33846 8.130129      49.2   352.4261       35.83238 299.5130       35.83559 49.88224 2.579865 45.91551 2.806885 3.966732       3.812389 0.01 
1 1 1 7   6  27 o 27.37213 2.448395  106.9149       18.52658 23.71514      -171.8 107.9360       25.52724 105.7784       26.93010 27.23402 3.430886 26.87601 3.683218 0.3580074      5.033595 0.02 
1 1 1 7   6  28 o 13.16269 3.690285  25.89987       14.11507 21.35570      105.2  34.73954       19.05058 15.14065       21.01749 15.14959 4.301109 11.81665 4.535893 3.332932       6.250910 0.01 
1 1 1 7   6  29 o 18.54569 2.829747  50.47416       14.19865 42.19960      -65.5  35.24212       19.10037 69.28782       21.22752 15.15153 4.308417 21.49057 3.666890 -6.339036      5.657609 0.03 
1 1 1 7   6  30 o 19.17895 2.811964  54.15881       14.62027 26.76848      40.0   91.16398       21.20699 20.63991       20.18333 24.85073 3.123238 12.39961 4.506764 12.45112       5.483205 0.02 
1 1 1 7   6  31 o 14.48560 3.825183  32.57560       15.70741 24.06575      148.3  8.206067       28.77596 42.91824       18.74658 11.87996 5.026590 16.54536 4.081169 -4.665393      6.474763 0.01 
1 1 1 7   6  32 o 9.236427 4.035339  -0.7035267     19.71162 3.808138      -101.7 -16.41022      27.52275 15.83731       28.24413 9.468936 4.385808 12.56153 5.116123 -3.092593      6.738697 0.00 
1 1 1 7   7  0  o 561.0458 6.747680  44045.25       1057.703 112.6337      -151.8 45164.88       1878.315 43525.37       1279.922 567.1504 11.85385 557.5013 8.217259 9.649109       14.42349 0.76 
1 1 1 7   7  1  o 462.4496 6.850231  29921.01       885.0756 188.2758      57.1   0.000000       0.000000 29921.01       885.0756 ?        ?        462.4496 6.850231 ?              ?        0.80 
1 1 1 7   7  2  o 427.1671 4.487978  25505.35       535.6230 52.98934      149.4  25762.10       765.2817 25258.80       749.9225 429.1829 6.382166 424.9751 6.316000 4.207825       8.979080 0.31 
1 1 1 7   7  4  o 278.6987 3.024041  10853.05       235.4688 159.2770      75.4   10790.50       330.7298 10917.35       335.3241 277.8626 4.260223 279.4900 4.294253 -1.627350      6.048976 0.44 
1 1 1 7   7  5  o 489.5086 7.264012  33519.00       993.4539 296.5243      135.7  0.000000       0.000000 33519.00       993.4539 ?        ?        489.5086 7.264012 ?              ?        0.83 
1 1 1 7   7  6  o 911.6223 13.35389  116656.3       3401.211 369.0767      10.7   116656.3       3401.211 0.000000       0.000000 911.6223 13.35389 ?        ?        ?              ?        0.93 
1 1 1 7   7  7  o 263.4119 4.092039  9697.593       301.1522 42.53949      135.0  9697.593       301.1522 0.000000       0.000000 263.4119 4.092039 ?        ?        ?              ?        0.13 
1 1 1 7   7  8  o 254.7875 2.815971  9070.896       200.4551 82.94738      -111.8 8917.200       278.1817 9236.901       289.1066 252.5882 3.941892 257.0734 4.025223 -4.485260      5.633910 0.26 
1 1 1 7   7  9  o 214.3031 2.445726  6417.109       146.4357 62.13805      1.4    6352.354       204.7106 6484.966       209.5572 213.1947 3.436791 215.4072 3.482022 -2.212509      4.892444 0.17 
1 1 1 7   7  10 o 249.6369 3.211180  8710.241       223.9671 115.0616      43.9   8534.539       380.9749 8803.034       276.8618 246.9774 5.521135 250.9288 3.949134 -3.951431      6.788121 0.38 
1 1 1 7   7  11 o 354.7353 3.792525  17596.65       375.8752 147.0199      0.4    17366.49       524.0402 17840.52       539.4296 352.2345 5.325028 356.9980 5.408267 -4.763580      7.589814 0.64 
1 1 1 7   7  12 o 149.7695 3.727948  3137.670       155.9927 87.90385      111.2  3137.670       155.9927 0.000000       0.000000 149.7695 3.727948 ?        ?        ?              ?        0.23 
1 1 1 7   7  13 o 154.6953 1.949180  3344.647       84.24413 114.3137      -72.3  3372.638       119.3258 3316.831       118.9535 155.3031 2.750068 154.0120 2.764470 1.291077       3.899380 0.36 
1 1 1 7   7  14 o 81.23714 1.525394  922.2618       34.62164 97.02928      61.8   890.5569       47.10910 959.4977       51.05314 79.78670 2.115177 82.81435 2.208482 -3.027657      3.058000 0.18 
1 1 1 7   7  15 o 330.4429 3.570339  15288.36       329.6224 78.07235      82.9   14979.36       455.7081 15627.42       477.3581 326.7324 4.992106 333.6869 5.120287 -6.954529      7.151116 0.51 
1 1 1 7   7  16 o 149.0197 2.236181  3105.282       93.10256 46.99398      -70.1  3119.081       113.2805 3076.559       163.4337 149.3152 2.715440 148.1201 3.952803 1.195068       4.795651 0.16 
1 1 1 7   7  17 o 131.5579 2.079942  2420.071       76.45028 25.94883      142.6  2349.939       91.69022 2580.032       138.4760 129.6080 2.532098 135.6525 3.657062 -6.044479      4.448103 0.07 
1 1 1 7   7  18 o 20.77181 3.366486  61.98094       18.86903 84.97462      -94.6  95.37585       25.31159 20.20859       28.30894 25.84127 3.603753 14.05104 5.294542 11.79024       6.404624 0.04 
1 1 1 7   7  19 o 210.1147 2.836627  6181.579       166.5211 47.67163      106.7  6202.075       204.8578 6141.660       285.8945 210.3386 3.485964 208.9570 4.897090 1.381592       6.011109 0.20 
1 1 1 7   7  20 o 142.4235 2.259645  2838.610       89.91508 48.76882      34.5   2956.247       158.0926 2782.363       109.3178 145.0408 3.904865 140.9425 2.776120 4.098312       4.791118 0.14 
1 1 1 7   7  21 o 188.2380 2.305879  4961.029       121.2704 52.89898      -147.2 5073.540       173.6769 4853.981       169.4072 190.1451 3.269235 185.9876 3.260145 4.157440       4.616973 0.22 
1 1 1 7   7  22 o 82.96330 2.023864  963.7170       46.91137 44.16098      -91.5  1028.193       82.25564 932.6367       57.10951 85.43847 3.453004 81.52605 2.510261 3.912415       4.269033 0.08 
1 1 1 7   7  23 o 31.16957 2.521085  137.2767       21.76757 53.75272      122.0  133.6126       29.77969 141.4805       31.89729 30.57580 3.552070 31.44518 3.701511 -0.8693733     5.130145 0.05 
1 1 1 7   7  24 o 107.6281 1.785206  1623.521       53.68155 40.68338      -20.8  1582.929       73.36609 1670.295       78.75432 106.1140 2.474638 108.9714 2.586730 -2.857338      3.579806 0.14 
1 1 1 7   7  25 o 78.13619 1.726318  856.2863       37.68633 40.82457      175.8  900.8510       53.97350 813.8896       52.64439 79.95472 2.418942 75.97610 2.483408 3.978615       3.466785 0.10 
1 1 1 7   7  26 o 35.65240 2.334888  180.0593       23.12966 17.82267      124.9  178.7225       29.77975 182.0918       36.72062 35.34896 3.044970 35.46946 3.762815 -0.1205025     4.840518 0.02 
1 1 1 7   7  27 o 51.69160 2.467952  379.6767       35.53949 36.66170      -37.1  379.6767       35.53949 0.000000       0.000000 51.69160 2.467952 ?        ?        ?              ?        0.07 
1 1 1 7   7  28 o 12.00057 3.685002  21.08551       13.54049 23.83256      -8.6   38.45008       18.87123 2.659014       19.43970 15.88275 4.192116 9.772839 4.133076 6.109914       5.886948 0.01 
1 1 1 7   7  29 o 22.64843 2.499602  74.20777       15.55404 14.42872      12.1   66.14164       21.13861 83.73098       22.96864 20.92608 3.753479 23.67461 3.584534 -2.748529      5.190134 0.01 
1 1 1 7   7  30 o 12.35237 3.496076  23.15882       12.60639 7.863533      79.5   30.54296       17.30356 14.80608       18.40350 14.06946 4.131385 11.18432 4.256410 2.885146       5.931725 0.00 
1 1 1 7   7  31 o 14.94561 4.555786  35.26301       20.74478 29.03756      -112.6 55.15271       30.70335 18.55675       28.13917 18.20017 5.541371 12.91819 5.161019 5.281982       7.572510 0.02 
1 1 1 7   8  0  o 425.8960 4.472344  25354.60       532.1690 118.3296      48.4   25126.59       745.4327 25591.59       759.9794 423.8480 6.294880 427.7465 6.359230 -3.898560      8.947923 0.61 
1 1 1 7   8  1  o 552.5934 5.752947  42697.66       888.1922 192.2594      64.3   42692.89       1255.715 42702.45       1256.472 552.3005 8.137756 552.3619 8.141763 -0.6134033E-01 11.51136 0.81 
1 1 1 7   8  2  o 478.5959 5.783603  32026.52       773.3538 58.39635      -11.6  30574.62       1271.581 32878.81       974.2463 467.2357 9.740858 484.8030 7.192712 -17.56738      12.10865 0.32 
1 1 1 7   8  3  o 724.2180 7.498838  73376.63       1517.309 183.3008      -167.7 73267.43       2142.271 73486.55       2149.345 723.1486 10.60318 724.2253 10.62238 -1.076721      15.00874 0.81 
1 1 1 7   8  4  o 572.1914 6.885279  45793.70       1100.712 317.2022      28.1   46792.94       1378.832 44038.14       1827.607 578.2070 8.535269 560.4619 11.67148 17.74506       14.45940 0.87 
1 1 1 7   8  5  o 493.7844 5.169201  34085.84       713.1347 235.2946      176.9  34311.32       1015.405 33866.38       1001.783 495.2305 7.338732 492.0141 7.287610 3.216400       10.34245 0.78 
1 1 1 7   8  6  o 182.0574 2.134874  4630.793       108.5904 223.5408      8.7    4522.743       149.9525 4749.937       157.4626 179.9096 2.983243 184.3717 3.056838 -4.462173      4.271299 0.44 
1 1 1 7   8  7  o 115.0070 1.832785  1847.890       58.89068 23.96952      115.6  1874.273       72.62608 1797.238       100.6301 115.8220 2.244351 113.3630 3.180351 2.458946       3.892525 0.03 
1 1 1 7   8  8  o 341.4859 5.159998  16306.20       492.3038 106.8554      142.1  16306.20       492.3038 0.000000       0.000000 341.4859 5.159998 ?        ?        ?              ?        0.44 
1 1 1 7   8  9  f 231.1697 3.012879  7468.320       194.5913 58.77540      -140.5 7258.846       328.2556 7581.818       241.6243 227.8135 5.157293 232.8946 3.713389 -5.081085      6.355072 0.18 
1 1 1 7   8  10 o 110.3357 1.612591  1700.916       49.71085 126.0751      88.7   1686.676       68.93096 1716.347       71.75771 109.8646 2.245668 110.8256 2.317489 -0.9609680     3.227039 0.22 
1 1 1 7   8  11 o 37.85082 1.703105  200.5917       17.96444 52.08495      -112.7 176.2303       23.47028 235.0538       27.91503 35.42974 2.384938 40.93637 2.451957 -5.506630      3.420530 0.04 
1 1 1 7   8  12 o 139.9633 2.612851  2738.675       102.1738 59.71902      42.2   0.000000       0.000000 2738.675       102.1738 ?        ?        139.9633 2.612851 ?              ?        0.16 
1 1 1 7   8  13 o 229.4532 2.996254  7364.486       192.0806 70.75917      -29.1  7234.020       324.1573 7435.084       238.4522 227.1260 5.108321 230.4701 3.703189 -3.344101      6.309402 0.35 
1 1 1 7   8  14 o 188.0687 2.235766  4945.229       117.4772 47.57853      -164.3 4887.632       163.7640 5006.291       168.6181 186.8927 3.136283 189.1422 3.190840 -2.249435      4.474118 0.21 
1 1 1 7   8  15 o 74.51255 1.756547  776.0579       36.56789 49.47214      88.3   747.9722       42.77564 852.3080       70.48125 73.11277 2.096240 77.96539 3.242724 -4.852623      3.861280 0.08 
1 1 1 7   8  16 o 74.88066 1.781610  783.8065       37.27290 14.94384      -0.1   742.3082       59.79155 810.1828       47.66852 72.77018 2.946964 76.08231 2.244980 -3.312126      3.704663 0.03 
1 1 1 7   8  17 o 107.9927 1.679654  1630.250       50.67864 7.388796      44.6   1623.027       70.25266 1638.087       73.17764 107.7203 2.334287 108.2138 2.420388 -0.4934845     3.362614 0.02 
1 1 1 7   8  18 o 52.72119 3.426092  391.1107       50.19223 45.80911      158.0  0.000000       0.000000 391.1107       50.19223 ?        ?        52.72119 3.426092 ?              ?        0.05 
1 1 1 7   8  19 o 133.9533 2.167592  2510.259       81.12257 79.45211      107.6  2488.365       138.2320 2521.760       100.1897 133.1288 3.720076 134.2092 2.671959 -1.080444      4.580211 0.21 
1 1 1 7   8  20 o 48.91891 1.940127  335.2765       26.46401 16.68014      -148.2 320.1464       35.67412 353.7917       39.46366 47.73528 2.685704 50.17381 2.826632 -2.438538      3.899084 0.02 
1 1 1 7   8  21 o 111.7143 1.789150  1745.950       55.84269 16.93766      -60.2  1764.559       78.19025 1726.576       79.78073 112.2310 2.493613 111.0064 2.572404 1.224556       3.582648 0.04 
1 1 1 7   8  22 o 104.6232 1.765355  1532.059       51.60250 58.38257      9.3    1535.860       71.52741 1527.934       74.51836 104.6600 2.446138 104.3720 2.555457 0.2880402      3.537506 0.15 
1 1 1 7   8  23 o 28.42793 2.773298  114.6967       21.74710 21.12123      -148.6 127.1623       29.56967 100.0105       32.09543 29.79096 3.627322 26.16572 4.555785 3.625238       5.823456 0.02 
1 1 1 7   8  24 o 34.41326 2.766902  167.8906       26.37894 23.75407      133.2  167.3934       29.78796 169.6977       56.78631 34.28928 3.144336 33.64707 6.271343 0.6422119      7.015453 0.03 
1 1 1 7   8  25 o 23.15914 3.013118  77.13190       19.03438 17.41668      -87.3  63.41877       25.53410 94.28297       28.55603 20.61718 4.554466 25.35261 4.176804 -4.735435      6.179713 0.01 
1 1 1 7   8  26 o 32.94389 2.202166  153.7155       20.15275 12.92649      -12.5  156.9221       27.63395 150.0727       29.45359 33.09042 3.022358 32.27207 3.313657 0.8183517      4.484972 0.02 
1 1 1 7   8  27 o 50.06230 1.934017  354.0448       27.00003 15.99629      -46.7  353.9183       34.23532 354.2531       43.91465 49.88129 2.464180 49.60955 3.185180 0.2717400      4.027102 0.03 
1 1 1 7   8  28 o 46.03490 2.341549  302.0930       30.01736 1.113205      -94.0  302.0930       30.01736 0.000000       0.000000 46.03490 2.341549 ?        ?        ?              ?        0.00 
1 1 1 7   8  29 o 15.43345 3.301868  35.94998       13.80702 35.00919      167.1  42.07675       19.32518 29.56166       19.73338 16.46754 4.190587 13.99820 4.470864 2.469331       6.127777 0.02 
1 1 1 7   8  30 o 10.19363 4.199477  7.281595       19.30572 25.77131      -36.6  35.67357       26.68670 -23.89060      27.96280 15.23050 5.212540 9.113175 4.285943 6.117321       6.748324 0.01 
1 1 1 7   8  31 o 9.134554 3.708357  6.599892       14.78265 9.806548      90.5   24.06247       28.40083 0.1109118      17.31271 13.59091 5.258037 8.797684 3.813384 4.793230       6.495294 0.00 
1 1 1 7   9  0  o 416.7198 6.215920  24285.15       723.7031 72.70211      -114.6 24285.15       723.7031 0.000000       0.000000 416.7198 6.215920 ?        ?        ?              ?        0.36 
1 1 1 7   9  1  o 749.6373 7.756577  78631.83       1624.547 138.1989      -35.3  78926.40       2306.611 78341.89       2288.408 750.4158 11.00174 747.6423 10.95541 2.773499       15.52609 0.77 
1 1 1 7   9  3  o 75.78562 1.840947  802.4070       38.97975 65.16928      -128.4 792.5338       51.66762 815.4504       59.38620 75.27503 2.460030 76.34364 2.788896 -1.068604      3.718828 0.06 
1 1 1 7   9  4  o 106.2948 2.145404  1578.560       63.71355 108.6734      -50.0  0.000000       0.000000 1578.560       63.71355 ?        ?        106.2948 2.145404 ?              ?        0.14 
1 1 1 7   9  5  o 250.6514 2.763404  8778.487       193.5198 127.5430      4.0    8724.486       271.4819 8834.272       275.9289 249.8514 3.889092 251.4174 3.928176 -1.565979      5.527713 0.37 
1 1 1 7   9  6  o 338.7154 3.617648  16033.69       342.3514 276.4601      -124.0 15937.09       480.6694 16133.15       487.7236 337.6237 5.095687 339.6917 5.138993 -2.067963      7.237076 0.74 
1 1 1 7   9  7  o 24.37374 1.948936  83.53168       13.16133 78.47791      127.3  84.69365       16.59610 81.56245       21.60525 24.49708 2.458004 23.93047 3.320820 0.5666027      4.131541 0.03 
1 1 1 7   9  8  o 342.0912 5.179469  16366.85       495.0373 207.5551      136.0  16007.27       685.8985 16757.79       715.1971 338.1246 7.260595 345.9454 7.399585 -7.820770      10.36678 0.69 
1 1 1 7   9  9  o 146.1169 1.864640  2983.089       76.12131 73.21737      -11.1  2932.180       104.8996 3039.715       110.6326 144.8516 2.592029 147.4818 2.684937 -2.630219      3.731956 0.16 
1 1 1 7   9  10 o 151.8961 1.910115  3223.970       81.06193 119.8024      -92.4  3147.490       111.3493 3310.207       118.2383 150.0647 2.655818 153.8919 2.749994 -3.827194      3.823066 0.30 
1 1 1 7   9  11 o 70.80424 1.474219  700.4746       29.16299 47.80058      135.9  693.4128       39.32785 709.1013       43.46754 70.41167 2.001177 71.19617 2.187829 -0.7844925     2.965014 0.06 
1 1 1 7   9  12 o 89.54725 1.516869  1120.512       37.94995 61.59262      -111.0 1116.396       52.25416 1125.106       55.20608 89.37047 2.092743 89.71560 2.202460 -0.3451309     3.038158 0.12 
1 1 1 7   9  13 o 124.3923 1.718890  2162.612       59.73825 87.75938      172.1  2104.681       81.63775 2229.385       87.64729 122.6876 2.381658 126.2648 2.484536 -3.577202      3.441688 0.25 
1 1 1 7   9  14 o 188.1319 2.587276  4950.325       135.9929 133.4702      22.7   4987.634       166.4853 4875.515       235.7485 188.7836 3.156464 186.4720 4.525063 2.311615       5.517197 0.51 
1 1 1 7   9  15 o 34.83454 2.144567  170.3111       20.77065 37.13905      -1.5   232.6039       32.79548 128.5887       26.83981 40.66758 2.905531 30.13536 3.238571 10.53222       4.350914 0.03 
1 1 1 7   9  16 o 55.45391 2.152972  430.6689       33.29319 68.21898      -164.6 430.6689       33.29319 0.000000       0.000000 55.45391 2.152972 ?        ?        ?              ?        0.09 
1 1 1 7   9  17 o 165.3198 2.070576  3822.002       95.63722 38.82161      -144.5 3830.401       134.1059 3813.310       136.4269 165.4169 2.901731 165.0407 2.958681 0.3762512      4.144132 0.14 
1 1 1 7   9  18 o 46.00521 2.213223  296.7517       28.36398 39.99563      140.5  360.9371       47.47510 261.1237       35.37068 50.63815 3.374918 43.08111 2.956560 7.557034       4.486794 0.04 
1 1 1 7   9  19 o 78.88828 1.853314  870.3724       40.84814 52.79871      41.2   894.4434       50.60905 825.3810       69.19053 79.91679 2.268920 76.66438 3.237583 3.252403       3.953472 0.09 
1 1 1 7   9  20 o 88.09294 1.679277  1085.284       41.33085 30.35411      -168.7 1043.896       55.87905 1135.276       61.41344 86.32268 2.319032 90.01044 2.444342 -3.687767      3.369380 0.06 
1 1 1 7   9  21 o 60.07863 1.797375  505.4938       30.13568 51.17840      115.4  530.2169       41.00682 476.4628       44.43599 61.47294 2.392164 58.22755 2.739142 3.245384       3.636667 0.07 
1 1 1 7   9  22 o 67.69897 1.745235  642.0192       32.98257 28.90163      59.1   643.4473       44.64986 640.3038       48.93258 67.69622 2.364352 67.49478 2.599740 0.2014389      3.514087 0.05 
1 1 1 7   9  23 o 84.40475 1.709794  997.9398       40.32009 22.63085      -55.5  1011.256       55.63260 983.2061       58.51929 84.83102 2.349537 83.61088 2.507937 1.220139       3.436579 0.06 
1 1 1 7   9  24 o 73.12145 1.708991  749.5555       34.91366 7.309131      -66.0  736.6055       47.89266 764.2433       51.00491 72.33076 2.373141 73.64970 2.482283 -1.318939      3.434170 0.02 
1 1 1 7   9  25 o 34.01820 2.715121  164.5705       25.59143 14.87358      85.3   202.4303       46.61412 148.2359       30.61841 37.19476 4.582412 32.09099 3.470118 5.103775       5.748062 0.02 
1 1 1 7   9  26 o 61.09874 2.361590  528.5426       40.23732 13.83272      -40.0  528.5426       40.23732 0.000000       0.000000 61.09874 2.361590 ?        ?        ?              ?        0.03 
1 1 1 7   9  27 o 15.75663 3.462866  37.14332       14.82764 24.68985      -151.8 29.15730       20.10238 46.67292       21.95935 14.11535 4.512918 17.47119 4.478312 -3.355838      6.357807 0.02 
1 1 1 7   9  28 o 57.80177 1.797556  472.4771       28.99387 24.41839      122.4  433.1963       35.45930 551.7181       50.36343 55.12676 2.307375 61.85842 2.922371 -6.731655      3.723470 0.06 
1 1 1 7   9  29 o 25.55478 2.233541  93.83926       15.78681 7.541537      -47.0  89.69610       21.26495 98.92644       23.56338 24.64213 3.161437 25.81566 3.345562 -1.173538      4.602984 0.01 
1 1 1 7   9  30 o 40.48386 3.607193  245.3990       40.37332 45.52232      -75.3  245.3990       40.37332 0.000000       0.000000 40.48386 3.607193 ?        ?        ?              ?        0.08 
1 1 1 7   9  31 o 11.18616 4.230073  15.70552       18.10685 19.72663      162.7  21.98088       28.96435 11.67985       23.19872 13.34551 5.266829 11.34271 4.630295 2.002805       7.012782 0.01 
1 1 1 7   10 0  o 331.7114 3.536333  15376.44       327.7362 217.2968      -116.1 15431.98       465.1313 15321.68       461.8639 332.2504 5.010710 331.0617 4.993375 1.188660       7.073967 0.65 
1 1 1 7   10 1  o 367.6696 3.892721  18892.24       399.8728 77.03184      -123.4 18682.93       559.0716 19111.48       572.1669 365.5503 5.474059 369.7152 5.539169 -4.164917      7.787664 0.34 
1 1 1 7   10 2  o 232.4788 2.984902  7551.953       193.8761 90.22575      -115.6 7600.313       238.3780 7457.457       333.2203 233.2069 3.658591 230.9606 5.163960 2.246353       6.328646 0.25 
1 1 1 7   10 3  o 231.0934 2.575112  7461.765       166.2626 142.4194      -149.3 7432.203       233.8374 7491.990       236.4459 230.6128 3.629274 231.5378 3.655098 -0.9250488     5.150861 0.37 
1 1 1 7   10 4  o 296.4369 3.202487  12279.57       265.2348 228.4332      -11.8  12153.11       371.0408 12411.71       379.2925 294.8607 4.503953 297.9792 4.555934 -3.118530      6.406414 0.65 
1 1 1 7   10 5  o 176.2668 4.072059  4342.703       200.5374 129.3180      169.5  4342.703       200.5374 0.000000       0.000000 176.2668 4.072059 ?        ?        ?              ?        0.28 
1 1 1 7   10 6  o 282.0856 3.071202  11119.68       242.0472 221.6888      -141.3 10736.64       330.2458 11564.27       355.7931 277.1403 4.265075 287.6162 4.427651 -10.47586      6.147761 0.65 
1 1 1 7   10 7  o 414.8973 5.061858  24073.12       586.7612 165.1482      -25.9  23680.53       999.9536 24279.29       724.6288 411.0648 8.706803 416.5545 6.226342 -5.489746      10.70401 0.68 
1 1 1 7   10 8  o 223.9745 2.525841  7010.123       158.0576 104.7506      75.6   6874.586       218.5925 7158.629       228.8121 221.7630 3.528055 226.2941 3.619053 -4.531097      5.054178 0.34 
1 1 1 7   10 9  o 309.7888 3.346903  13416.85       289.6807 178.8751      -99.6  13053.09       397.4633 13829.01       423.0761 305.4489 4.657444 314.3799 4.816737 -8.930969      6.700204 0.68 
1 1 1 7   10 10 o 78.60983 2.924226  865.1031       64.11223 83.61683      -6.3   0.000000       0.000000 865.1031       64.11223 ?        ?        78.60983 2.924226 ?              ?        0.12 
1 1 1 7   10 11 o 182.0073 3.037509  4632.720       154.4604 64.88486      171.3  4632.720       154.4604 0.000000       0.000000 182.0073 3.037509 ?        ?        ?              ?        0.23 
1 1 1 7   10 12 o 129.5760 1.753792  2346.578       63.49116 53.59000      -77.2  2248.987       85.42797 2467.003       94.89677 126.8262 2.410906 132.8239 2.557198 -5.997681      3.514503 0.17 
1 1 1 7   10 13 o 123.2533 2.484432  2124.496       85.55328 102.3161      91.9   0.000000       0.000000 2124.496       85.55328 ?        ?        123.2533 2.484432 ?              ?        0.30 
1 1 1 7   10 14 o 69.88254 2.195568  683.5248       42.81413 86.59216      -31.2  0.000000       0.000000 683.5248       42.81413 ?        ?        69.88254 2.195568 ?              ?        0.14 
1 1 1 7   10 15 o 117.6012 1.950077  1933.564       64.07292 33.53369      135.0  1856.630       103.7270 1981.031       81.47541 115.1113 3.228436 119.0079 2.450417 -3.896606      4.053066 0.10 
1 1 1 7   10 16 o 84.04169 1.804631  987.4273       42.37348 22.50762      99.9   988.2801       68.57497 986.9006       53.89347 83.97455 2.927331 83.96777 2.299439 0.6782532E-02  3.722457 0.04 
1 1 1 7   10 17 o 26.96327 2.428820  102.5410       18.10104 64.20074      -78.8  86.32921       23.46065 126.3868       28.45313 24.57261 3.517469 29.83071 3.479179 -5.258099      4.947451 0.04 
1 1 1 7   10 18 o 198.2136 2.356091  5497.728       130.4777 85.04683      82.6   5429.636       181.1039 5571.217       188.1440 196.8234 3.293368 199.3560 3.377927 -2.532547      4.717697 0.35 
1 1 1 7   10 19 o 136.0023 1.888547  2587.223       71.76041 87.42165      7.7    2573.173       99.37288 2602.534       103.7368 135.5511 2.623940 136.3092 2.723937 -0.7580109     3.782180 0.25 
1 1 1 7   10 20 o 28.07824 3.002723  111.8155       23.19042 42.93572      -33.5  125.2861       28.14922 83.35928       40.91289 29.67207 3.460408 23.78773 6.120727 5.884336       7.031196 0.03 
1 1 1 7   10 21 o 31.66321 2.831866  141.7979       24.78758 67.97095      -166.6 149.2570       27.81292 112.9981       54.65104 32.45261 3.105345 27.53657 7.068291 4.916042       7.720356 0.05 
1 1 1 7   10 22 o 55.29440 1.800579  428.6632       27.77951 52.99417      -64.4  483.2648       38.53535 369.5887       40.08266 58.64096 2.356856 51.19982 2.812866 7.441139       3.669739 0.09 
1 1 1 7   10 23 o 32.60980 2.289174  150.0836       20.72383 39.78395      15.9   142.3757       27.45416 160.2928       31.59626 31.61034 3.150534 33.50247 3.423659 -1.892128      4.652667 0.04 
1 1 1 7   10 24 o 60.71235 1.736833  517.4116       29.43062 45.04934      115.4  507.4124       40.27048 528.8747       43.11759 59.98890 2.407622 61.21801 2.526380 -1.229118      3.489877 0.10 
1 1 1 7   10 25 o 52.14928 1.830121  382.6429       26.62350 19.68181      -79.5  390.8865       35.83241 372.4836       39.77868 52.56184 2.446740 51.20912 2.790852 1.352722       3.711522 0.04 
1 1 1 7   10 26 o 12.30794 4.426192  19.25743       19.40312 16.70457      125.6  8.301553       38.33436 23.03101       22.49787 13.79794 5.818018 13.31799 4.768942 0.4799528      7.522775 0.01 
1 1 1 7   10 27 o 31.45365 2.089177  140.6141       18.25528 14.01045      96.4   145.4460       25.59891 135.6140       26.04049 31.73820 2.919568 30.57814 3.090460 1.160059       4.251449 0.02 
1 1 1 7   10 28 o 9.411132 3.550259  9.964882       12.73698 27.23136      -26.9  10.08356       16.31266 9.779534       20.38643 10.12567 3.965707 10.83460 4.370597 -0.7089252     5.901606 0.01 
1 1 1 7   10 29 o 25.77333 3.175020  98.25481       22.38001 12.08407      122.8  51.42876       33.74672 135.0172       29.90127 17.80780 5.859273 30.02477 3.638665 -12.21697      6.897171 0.01 
1 1 1 7   10 31 o 31.51123 3.725452  151.4026       32.16506 7.522774      69.5   0.000000       0.000000 151.4026       32.16506 ?        ?        31.51123 3.725452 ?              ?        0.01 
1 1 1 7   11 0  o 443.3485 5.376291  27482.56       665.9458 89.17542      -145.6 27878.27       827.4953 26755.18       1121.909 446.4254 6.634464 437.0697 9.187472 9.355682       11.33251 0.46 
1 1 1 7   11 1  o 388.2858 4.108130  21072.30       445.6630 110.3409      9.1    22178.83       663.2902 20161.66       601.7234 398.2344 5.961478 379.7129 5.671927 18.52151       8.228607 0.48 
1 1 1 7   11 3  o 149.9857 1.843463  3142.888       77.24937 163.5550      -38.4  3080.182       107.3104 3210.335       111.2926 148.4738 2.586909 151.5777 2.627968 -3.103882      3.687589 0.31 
1 1 1 7   11 4  o 255.1564 2.801694  9097.315       199.7276 61.43356      109.8  9128.284       283.1559 9066.650       281.7641 255.5551 3.965794 254.6912 3.959687 0.8639679      5.604163 0.20 
1 1 1 7   11 5  o 412.7840 5.030072  23825.70       580.1067 73.84264      37.3   23986.08       1012.873 23747.41       707.6703 413.7653 8.761738 412.0071 6.147738 1.758148       10.70340 0.40 
1 1 1 7   11 6  o 275.6084 5.956396  10627.59       458.6557 71.75665      -83.4  10627.59       458.6557 0.000000       0.000000 275.6084 5.956396 ?        ?        ?              ?        0.27 
1 1 1 7   11 8  f 130.7299 1.726651  2387.914       63.06530 167.3153      137.7  2413.667       88.86297 2361.780       89.51622 131.4202 2.420182 129.9989 2.464626 1.421234       3.454223 0.36 
1 1 1 7   11 9  o 98.35695 2.102978  1351.939       57.78971 75.60132      11.4   1351.939       57.78971 0.000000       0.000000 98.35695 2.102978 ?        ?        ?              ?        0.14 
1 1 1 7   11 10 o 185.5441 2.188635  4811.810       113.4570 56.46035      31.6   4710.395       156.2982 4924.771       164.9565 183.5321 3.048114 187.6557 3.146277 -4.123535      4.380646 0.20 
1 1 1 7   11 11 o 179.6273 3.001726  4513.294       150.6448 35.59189      151.1  4513.294       150.6448 0.000000       0.000000 179.6273 3.001726 ?        ?        ?              ?        0.15 
1 1 1 7   11 12 o 235.3955 3.728877  7759.550       245.2376 29.34632      -42.0  7759.550       245.2376 0.000000       0.000000 235.3955 3.728877 ?        ?        ?              ?        0.17 
1 1 1 7   11 13 o 94.74419 1.551938  1254.545       41.08070 53.57916      -17.9  1208.515       55.07917 1312.253       61.67199 92.97129 2.120448 96.87299 2.278633 -3.901703      3.112631 0.13 
1 1 1 7   11 14 o 66.98336 2.235347  628.1393       41.77475 111.0869      -121.0 0.000000       0.000000 628.1393       41.77475 ?        ?        66.98336 2.235347 ?              ?        0.18 
1 1 1 7   11 15 o 73.44498 1.841674  754.6016       37.76096 11.75518      -158.1 839.7039       66.80190 714.6404       45.77600 77.38334 3.096051 71.44398 2.296285 5.939362       3.854667 0.02 
1 1 1 7   11 16 o 43.94487 1.731924  270.3970       21.22250 17.18801      -30.7  257.2130       27.47165 289.9110       33.42199 42.81898 2.304842 45.43862 2.644093 -2.619637      3.507638 0.02 
1 1 1 7   11 17 o 79.42240 1.831540  882.0337       40.64155 37.15942      55.3   854.9816       63.54725 900.7567       52.86700 78.08309 2.918056 80.20075 2.361940 -2.117661      3.754173 0.07 
1 1 1 7   11 18 o 202.0022 2.391191  5711.232       134.9526 44.77290      -78.1  5707.198       189.1115 5715.417       192.6410 201.7429 3.355127 201.8742 3.415521 -0.1313324     4.787762 0.20 
1 1 1 7   11 19 o 163.0049 2.073863  3718.004       94.44775 15.96916      -61.7  3657.913       130.1371 3784.880       137.2882 161.5562 2.883146 164.3160 2.990491 -2.759781      4.153982 0.06 
1 1 1 7   11 20 o 83.17113 3.915854  975.6760       90.73792 36.66652      -46.7  0.000000       0.000000 975.6760       90.73792 ?        ?        83.17113 3.915854 ?              ?        0.08 
1 1 1 7   11 21 o 120.7556 1.813865  2041.416       61.19598 20.03307      158.1  2018.787       83.59963 2067.539       89.82352 119.9694 2.494153 121.3778 2.648743 -1.408447      3.638219 0.06 
1 1 1 7   11 22 o 73.24752 1.857503  752.3017       37.98242 43.91843      -34.2  788.9645       47.57846 687.8812       63.06804 74.94289 2.274952 69.76880 3.244353 5.174095       3.962478 0.10 
1 1 1 7   11 23 o 32.35058 2.307719  147.8338       20.72117 34.01074      102.7  163.6173       27.85017 128.2623       31.01258 33.92520 2.968156 29.82268 3.808847 4.102518       4.828795 0.04 
1 1 1 7   11 24 o 74.34468 1.686609  775.3800       35.03283 39.75243      14.4   816.1130       48.81224 732.1098       50.30949 76.10136 2.298389 72.01573 2.504223 4.085625       3.399077 0.10 
1 1 1 7   11 25 o 43.85086 1.855702  270.9338       22.68372 29.62192      -100.2 248.6651       29.82169 301.5073       34.94277 41.84258 2.563256 46.04057 2.728714 -4.197987      3.743817 0.05 
1 1 1 7   11 26 o 16.05107 3.518485  38.52699       15.34249 16.48004      128.5  46.64297       19.74124 26.14763       24.38107 17.55356 4.099845 13.97383 4.968834 3.579732       6.441898 0.01 
1 1 1 7   11 27 o 14.26051 4.318465  30.58797       18.68151 5.838377      150.7  18.65987       33.44069 35.99938       22.52396 13.95016 5.608099 15.40707 4.756621 -1.456911      7.353653 0.00 
1 1 1 7   11 28 o 11.65706 3.657230  20.03764       13.25702 16.88415      3.2    31.41268       17.80438 5.884141       19.86014 14.30615 4.187975 10.17776 4.232172 4.128389       5.954025 0.01 
1 1 1 7   11 29 o 17.55097 3.540074  47.03730       16.75934 9.677002      -97.0  56.14577       32.27142 43.67357       19.61127 18.40510 5.695531 16.66707 4.210713 1.738026       7.083020 0.01 
1 1 1 7   11 30 o 10.42194 4.476272  3.370656       23.43197 36.82706      167.4  0.000000       0.000000 3.370656       23.43197 ?        ?        10.42194 4.476272 ?              ?        0.01 
1 1 1 7   11 31 o 14.03507 4.336851  31.14128       18.71906 11.13209      85.2   24.48261       28.63075 36.11281       24.73910 13.56203 5.270341 15.01747 5.019305 -1.455436      7.278044 0.01 
1 1 1 7   12 0  o 277.2174 3.008827  10738.82       233.0390 50.52668      -20.1  10705.25       328.8528 10772.69       330.2856 276.7408 4.253217 277.6110 4.258359 -0.8701477     6.018594 0.19 
1 1 1 7   12 1  o 475.7930 5.747174  31660.38       763.9821 67.84740      -31.0  31736.80       938.6137 31510.38       1315.082 476.2281 7.054415 474.1243 9.927727 2.103851       12.17886 0.41 
1 1 1 7   12 3  o 143.2583 1.792919  2867.304       71.76146 142.6615      -178.2 2920.942       102.7286 2816.184       100.2875 144.5831 2.543097 141.9669 2.528417 2.616165       3.586117 0.29 
1 1 1 7   12 4  o 106.0260 3.190808  1572.464       94.41243 86.20094      -32.4  1572.464       94.41243 0.000000       0.000000 106.0260 3.190808 ?        ?        ?              ?        0.14 
1 1 1 7   12 5  o 357.2750 3.800038  17843.40       379.3162 15.49756      114.0  17678.94       531.0414 18014.71       541.9946 355.5081 5.346481 358.8629 5.405746 -3.354797      7.603088 0.08 
1 1 1 7   12 6  o 209.4681 2.385801  6131.329       139.6249 100.0645      107.9  6171.218       198.2703 6092.085       196.6584 210.1148 3.377459 208.7636 3.371686 1.351257       4.772367 0.32 
1 1 1 7   12 7  o 277.9043 3.493006  10797.88       271.2098 136.0570      42.8   11001.90       474.6421 10698.98       330.4725 280.2791 6.061286 276.5703 4.276801 3.708771       7.418235 0.56 
1 1 1 7   12 8  o 302.0846 3.268796  12759.69       275.8845 67.95238      -44.2  12676.36       386.7971 12845.98       393.6113 300.9602 4.600058 302.9609 4.650185 -2.000732      6.541006 0.38 
1 1 1 7   12 9  f 296.2718 3.215421  12275.91       266.1577 43.58760      173.5  12129.76       370.9907 12430.91       382.0610 294.3415 4.511290 297.9613 4.589465 -3.619812      6.435443 0.25 
1 1 1 7   12 10 o 134.7117 2.048082  2536.570       77.08387 76.92330      98.3   2554.662       93.39677 2497.914       136.5188 135.1731 2.473038 133.5452 3.662380 1.627884       4.419157 0.25 
1 1 1 7   12 11 o 129.2628 1.741426  2335.365       62.89112 13.40147      94.6   2299.157       86.64070 2375.692       91.43584 128.2257 2.418444 130.3373 2.510943 -2.111603      3.486217 0.04 
1 1 1 7   12 12 o 155.3936 2.221149  3376.429       96.43213 130.6743      -79.3  3319.410       116.2213 3502.427       172.7656 154.0412 2.700462 158.1098 3.911000 -4.068588      4.752728 0.47 
1 1 1 7   12 13 o 146.0958 1.883836  2983.864       76.89385 63.01231      -41.5  3003.122       107.3754 2963.593       110.1670 146.5154 2.623075 145.5410 2.709289 0.9744720      3.771043 0.23 
1 1 1 7   12 14 o 63.54037 2.294437  565.4105       40.66521 98.13007      157.3  0.000000       0.000000 565.4105       40.66521 ?        ?        63.54037 2.294437 ?              ?        0.16 
1 1 1 7   12 15 o 78.95383 2.276646  872.6663       50.16787 61.13683      -32.4  0.000000       0.000000 872.6663       50.16787 ?        ?        78.95383 2.276646 ?              ?        0.12 
1 1 1 7   12 16 o 200.7253 2.368299  5637.197       132.8157 46.34138      49.9   5581.905       184.1132 5697.189       191.7809 199.5917 3.301655 201.6230 3.404509 -2.031250      4.742532 0.21 
1 1 1 7   12 17 o 183.4874 2.222256  4710.575       113.9230 61.41081      -62.6  4613.557       156.4653 4820.038       166.1976 181.4562 3.086281 185.4499 3.207653 -3.993698      4.451311 0.25 
1 1 1 7   12 18 o 63.34670 1.652418  561.5229       29.22024 48.20960      -33.1  553.1012       39.07919 572.2016       44.00534 62.82549 2.229914 63.88017 2.470289 -1.054680      3.327889 0.07 
1 1 1 7   12 19 o 97.21698 1.972873  1322.550       53.58609 34.97842      -108.1 1328.509       63.13833 1307.203       101.3239 97.40369 2.320101 96.35957 3.770903 1.044121       4.427479 0.08 
1 1 1 7   12 20 o 93.57585 1.684380  1225.180       44.03668 35.81379      -10.5  1218.335       59.34722 1233.567       65.68909 93.25261 2.277868 93.77140 2.509589 -0.5187912     3.389207 0.08 
1 1 1 7   12 21 o 83.56647 2.461687  980.9056       57.41191 64.35695      132.8  0.000000       0.000000 980.9056       57.41191 ?        ?        83.56647 2.461687 ?              ?        0.16 
1 1 1 7   12 22 o 68.66693 1.667589  660.5465       31.99244 34.42950      -33.4  650.6927       42.94609 672.8332       47.95557 68.03520 2.262474 69.13956 2.486620 -1.104362      3.361855 0.08 
1 1 1 7   12 23 o 27.48924 2.632084  107.4544       19.96835 41.23635      -92.6  117.3801       24.90889 89.60406       33.40384 28.63448 3.166373 24.50820 5.046543 4.126274       5.957643 0.04 
1 1 1 7   12 24 o 32.36513 2.171206  148.1468       19.51954 23.48950      52.7   136.5908       25.69448 163.9172       30.01624 30.89220 3.015352 33.81505 3.215796 -2.922848      4.408366 0.03 
1 1 1 7   12 25 o 19.56888 3.070834  55.85991       16.23720 27.13769      134.8  77.11765       21.54839 27.93313       24.69828 22.94918 3.468905 14.35287 5.009690 8.596319       6.093463 0.02 
1 1 1 7   12 26 o 27.32424 2.691574  107.4605       20.28130 20.79353      -45.0  107.5448       22.30931 107.0589       48.68444 27.24620 2.979188 25.57345 6.725439 1.672750       7.355752 0.03 
1 1 1 7   12 27 o 25.03776 2.332591  90.03485       16.12945 20.76773      176.9  103.3935       21.75635 73.73229       24.03437 26.62946 2.975009 22.03006 4.054213 4.599398       5.028650 0.02 
1 1 1 7   12 28 o 31.17793 4.745123  151.7464       40.03176 14.36694      -179.9 151.7464       40.03176 0.000000       0.000000 31.17793 4.745123 ?        ?        ?              ?        0.02 
1 1 1 7   12 30 o 17.27734 4.148981  47.50433       19.77480 17.10743      -151.5 19.13539       29.14350 71.70998       26.92022 12.98250 5.229680 21.00220 4.704800 -8.019701      7.034536 0.01 
1 1 1 7   13 0  o 145.0709 1.801178  2940.338       73.00419 174.0809      16.8   3045.802       106.1262 2845.603       100.5837 147.6397 2.572814 142.7058 2.522755 4.933899       3.603285 0.37 
1 1 1 7   13 1  o 423.4842 4.454384  25073.12       527.0304 72.69888      -1.7   25197.66       748.9608 24950.96       741.7584 424.3602 6.317040 422.2809 6.287097 2.079254       8.912497 0.44 
1 1 1 7   13 2  o 170.0358 2.312837  4039.816       109.8743 4.549484      63.2   4085.017       136.5891 3956.940       184.9525 170.9740 2.859402 168.2460 3.934638 2.728058       4.863903 0.01 
1 1 1 7   13 3  o 185.8971 2.509473  4828.953       130.3365 111.4276      -173.6 4785.758       225.7074 4850.562       159.6437 185.0090 4.366588 186.2991 3.067116 -1.290131      5.336131 0.32 
1 1 1 7   13 5  o 402.4730 4.252335  22653.57       478.1620 139.4944      -99.5  22492.99       670.8730 22819.38       681.7036 400.8249 5.990661 403.7147 6.043802 -2.889740      8.509733 0.69 
1 1 1 7   13 6  o 131.5690 1.720926  2418.710       63.25962 133.9203      159.3  2444.138       89.24467 2393.032       89.68217 132.2446 2.415425 130.8538 2.453063 1.390778       3.442644 0.32 
1 1 1 7   13 7  o 245.7457 2.728969  8442.007       187.3680 135.1630      -120.6 8181.846       256.2814 8740.744       274.6254 241.8535 3.792747 249.9653 3.932332 -8.111801      5.463347 0.56 
1 1 1 7   13 8  o 101.1435 1.528565  1429.456       43.19492 114.4106      22.1   1449.962       60.26540 1407.792       61.94282 101.8541 2.117770 100.3598 2.209125 1.494278       3.060259 0.24 
1 1 1 7   13 9  o 142.3999 2.558043  2835.302       101.7720 21.42740      -58.4  2811.108       137.5387 2864.580       151.2978 141.7360 3.473233 143.0048 3.790131 -1.268723      5.140860 0.07 
1 1 1 7   13 10 o 109.0806 1.590661  1662.896       48.47704 87.59605      -105.0 1633.085       66.46593 1696.779       70.85847 108.0769 2.201179 110.1600 2.302274 -2.083138      3.185224 0.25 
1 1 1 7   13 11 o 162.1037 1.993615  3673.685       90.29113 15.11791      -29.6  3689.179       126.6766 3657.685       128.7301 162.3850 2.792156 161.6853 2.849697 0.6997070      3.989600 0.07 
1 1 1 7   13 12 o 96.35612 1.542865  1297.644       41.53537 17.42822      142.5  1297.609       56.81115 1297.684       60.87943 96.33395 2.110782 96.33009 2.262027 0.3852844E-02  3.093892 0.05 
1 1 1 7   13 13 o 87.57481 1.817710  1072.180       44.47486 45.32076      31.4   1014.443       74.29073 1104.432       55.52393 85.06373 3.131275 88.83669 2.238841 -3.772964      3.849323 0.11 
1 1 1 7   13 14 o 41.03843 1.773920  235.8899       20.29124 43.35107      -114.2 239.9921       23.79782 224.9650       38.83634 41.37523 2.065195 39.91533 3.518453 1.459892       4.079772 0.05 
1 1 1 7   13 15 o 70.00769 1.508806  685.0821       29.51142 12.43476      23.5   672.4139       38.97717 702.1006       45.17661 69.31133 2.014914 70.80661 2.286646 -1.495277      3.047725 0.02 
1 1 1 7   13 16 o 49.66289 1.650683  345.2112       22.87192 44.32688      -118.4 376.2251       29.95967 301.8840       35.41103 51.82058 2.073489 46.35260 2.746661 5.467979       3.441439 0.05 
1 1 1 7   13 17 o 68.39204 1.582779  654.0018       30.24382 72.43517      -165.0 685.6492       40.47939 614.0129       45.50235 69.97443 2.072825 66.18056 2.465201 3.793869       3.220841 0.12 
1 1 1 7   13 18 o 72.17919 1.859912  729.2947       37.47600 102.3141      88.8   707.4438       42.66859 803.0372       78.38492 71.06388 2.151538 75.51530 3.726751 -4.451424      4.303230 0.17 
1 1 1 7   13 19 f 109.1209 1.722326  1665.889       52.50903 16.33313      -117.6 1651.017       71.16961 1683.657       77.78907 108.5633 2.346394 109.6050 2.540256 -1.041740      3.458101 0.05 
1 1 1 7   13 20 o 132.0809 2.148815  2444.496       79.29573 17.48556      35.1   2301.213       125.4840 2539.748       102.3125 127.7767 3.518353 134.5053 2.722567 -6.728630      4.448728 0.06 
1 1 1 7   13 21 o 104.2676 1.722769  1522.807       50.18651 94.00774      84.9   1499.723       68.10790 1550.232       74.23633 103.3532 2.358646 105.0397 2.529602 -1.686493      3.458627 0.31 
1 1 1 7   13 22 o 83.85300 1.659728  985.3754       38.88360 72.87046      -117.2 1009.508       53.23430 957.7751       56.93108 84.73130 2.250721 82.47406 2.473502 2.257240       3.344242 0.21 
1 1 1 7   13 23 o 32.59656 2.181406  150.1264       19.75205 41.74091      -47.5  154.0237       25.67734 144.4778       30.91282 32.89595 2.821019 31.67865 3.553905 1.217300       4.537443 0.05 
1 1 1 7   13 24 o 13.03808 4.035630  24.53071       16.20104 14.64369      -88.0  27.28738       19.92631 19.15449       27.82743 13.86486 4.498644 13.52419 5.212018 0.3406744      6.884979 0.01 
1 1 1 7   13 25 o 18.24453 3.070317  48.83207       15.09526 25.76031      168.9  57.33482       19.31956 35.50480       24.18733 19.63557 3.656124 15.50639 4.949465 4.129184       6.153409 0.02 
1 1 1 7   13 26 o 24.32102 2.378977  84.89339       15.95877 35.40199      55.3   77.43269       20.10673 97.59482       26.23481 22.96180 3.222778 25.61258 3.779612 -2.650776      4.967068 0.04 
1 1 1 7   13 27 o 17.87494 2.918664  47.22900       14.07350 7.839385      117.7  31.78084       17.80380 72.95998       22.97748 14.39343 4.180658 21.91992 3.894599 -7.526491      5.713650 0.01 
1 1 1 7   13 29 o 16.33681 4.305011  42.57972       19.92196 4.334094      164.5  14.52342       30.18101 64.24298       26.52043 12.64726 5.234416 19.84693 4.829296 -7.199670      7.121883 0.00 
1 1 1 7   13 30 f 16.94528 4.094760  45.80025       19.16814 11.33585      84.1   28.53122       27.57295 61.95132       26.66551 13.97246 5.233651 19.30669 4.927588 -5.334236      7.188340 0.01 
1 1 1 7   14 0  o 344.4604 3.674290  16586.20       353.6092 34.37526      -115.4 16373.65       493.4123 16810.65       507.0234 342.1359 5.161792 346.6651 5.234884 -4.529175      7.351742 0.20 
1 1 1 7   14 1  o 215.0951 2.808913  6465.728       168.8028 81.20959      65.0   6599.992       299.4284 6403.178       204.3752 217.2254 4.933686 214.0314 3.417747 3.194046       6.001854 0.28 
1 1 1 7   14 2  o 132.7728 1.711050  2463.028       63.47205 114.2902      85.8   2447.629       89.11229 2478.885       90.42825 132.3466 2.409984 133.1886 2.430112 -0.8419952     3.422494 0.25 
1 1 1 7   14 3  o 237.0378 3.028638  7853.501       200.5745 120.4404      78.0   8005.985       250.8984 7583.498       333.8648 239.2914 3.752840 232.8034 5.132991 6.488022       6.358569 0.45 
1 1 1 7   14 4  f 497.1262 5.203531  34589.83       722.7292 143.6081      -94.0  34901.92       1031.582 34288.97       1012.862 498.8742 7.401196 494.4922 7.331281 4.381989       10.41755 0.79 
1 1 1 7   14 5  o 363.6450 3.873598  18496.10       393.5527 40.93576      78.4   18501.72       555.9210 18490.45       557.2165 363.4734 5.474312 363.3603 5.488778 0.1130981      7.752082 0.29 
1 1 1 7   14 6  o 176.8414 2.092826  4370.556       103.4017 69.05721      81.1   4279.897       142.9106 4470.162       149.7965 174.9616 2.923553 178.8044 2.998559 -3.842773      4.187901 0.26 
1 1 1 7   14 7  o 202.5915 2.331941  5737.281       131.9926 99.06661      -89.1  5706.115       184.8816 5769.680       188.5026 201.9764 3.276289 203.0946 3.322065 -1.118210      4.665853 0.40 
1 1 1 7   14 8  o 164.7341 1.999475  3793.171       92.02594 88.77390      -83.4  3712.083       126.6328 3883.921       133.9652 162.9191 2.782040 166.6408 2.877397 -3.721634      4.002394 0.33 
1 1 1 7   14 9  o 120.0290 1.650721  2013.550       55.35677 53.01722      27.8   1991.469       76.21895 2038.201       80.53156 119.3427 2.285894 120.7298 2.387486 -1.387062      3.305360 0.17 
1 1 1 7   14 10 o 144.8231 2.118990  2932.550       85.73886 66.05249      87.6   2937.149       142.8246 2929.959       107.2046 144.8216 3.529870 144.7225 2.651348 0.9915161E-01  4.414706 0.26 
1 1 1 7   14 11 o 215.5507 2.467907  6498.924       148.6241 61.22882      -98.0  6670.606       213.7392 6338.201       206.8047 218.2358 3.505477 212.7330 3.479483 5.502884       4.939147 0.35 
1 1 1 7   14 12 o 97.45678 3.226479  1331.457       87.73090 51.62185      -159.5 1331.457       87.73090 0.000000       0.000000 97.45678 3.226479 ?        ?        ?              ?        0.14 
1 1 1 7   14 13 o 157.1958 1.968677  3455.298       86.46220 30.79467      163.0  3389.350       118.8598 3529.413       126.0048 155.6182 2.733780 158.7893 2.840241 -3.171066      3.942147 0.14 
1 1 1 7   14 14 o 113.5499 1.665686  1802.528       52.84341 80.06784      58.5   1736.220       70.48022 1887.659       79.85918 111.4062 2.264369 116.1486 2.460935 -4.742393      3.344184 0.22 
1 1 1 7   14 15 o 137.7739 2.090021  2655.147       80.45047 32.65698      -120.0 2594.322       96.28419 2795.830       146.4304 136.1447 2.531298 141.1272 3.716960 -4.982437      4.497028 0.11 
1 1 1 7   14 16 o 64.36632 2.035385  580.1588       36.55693 28.44569      120.8  580.1588       36.55693 0.000000       0.000000 64.36632 2.035385 ?        ?        ?              ?        0.05 
1 1 1 7   14 17 o 130.1811 2.100853  2371.615       76.41073 16.54686      -167.6 2344.310       89.59708 2444.442       146.3260 129.3848 2.478563 131.8054 3.978094 -2.420624      4.687057 0.05 
1 1 1 7   14 18 o 32.34048 2.140778  147.0603       19.23437 25.37631      144.3  168.4956       23.79539 106.6534       32.67046 34.59198 2.478530 27.15934 4.460207 7.432640       5.102603 0.02 
1 1 1 7   14 19 f 106.5630 1.710848  1589.078       50.93647 43.22858      -119.4 1588.562       68.97092 1589.696       75.54755 106.4688 2.318639 106.4731 2.539627 -0.4295349E-02 3.438864 0.12 
1 1 1 7   14 20 o 28.96214 3.951128  120.7261       31.13866 25.42869      -134.5 0.000000       0.000000 120.7261       31.13866 ?        ?        28.96214 3.951128 ?              ?        0.02 
1 1 1 7   14 21 o 11.24259 4.336089  12.00978       19.27077 36.59472      10.6   9.936273       27.31464 14.06467       27.19174 12.44827 5.045520 12.93176 5.103251 -0.4834900     7.176381 0.01 
1 1 1 7   14 22 o 48.29056 1.762387  327.5323       23.73807 38.87355      -81.6  322.4346       31.21556 334.5227       36.55445 47.81363 2.343874 48.62866 2.701138 -0.8150368     3.576296 0.07 
1 1 1 7   14 23 o 18.66130 3.246221  50.87200       16.31080 36.54113      127.0  55.28858       20.98736 44.13568       25.91949 19.29234 4.024119 17.22271 5.056149 2.069624       6.462058 0.03 
1 1 1 7   14 24 o 46.68092 1.716031  306.8285       22.34270 37.71021      -70.6  305.6142       29.30496 308.5143       34.52840 46.45304 2.264785 46.55183 2.665930 -0.9878540E-01 3.498062 0.07 
1 1 1 7   14 25 o 20.54335 2.995894  61.67310       16.68930 19.67426      67.8   74.89848       20.55324 36.07461       28.59456 22.56006 3.363472 15.78070 5.395790 6.779366       6.358262 0.02 
1 1 1 7   14 26 o 30.21855 1.975396  129.8830       16.58637 4.196077      -118.3 126.1582       21.19871 135.7628       26.63420 29.59131 2.590186 30.48005 3.174057 -0.8887386     4.096792 0.01 
1 1 1 7   14 27 o 13.34150 5.398345  17.92272       31.20769 13.69386      36.5   0.000000       0.000000 17.92272       31.20769 ?        ?        13.34150 5.398345 ?              ?        0.01 
1 1 1 7   14 28 o 31.41306 3.982141  151.0589       34.16505 10.11760      106.1  151.0589       34.16505 0.000000       0.000000 31.41306 3.982141 ?        ?        ?              ?        0.02 
1 1 1 7   14 29 o 28.61830 2.778987  120.5896       21.94043 26.97359      -61.1  111.9287       31.47843 128.7724       30.59725 26.59561 4.389340 28.90945 3.886558 -2.313839      5.862733 0.04 
1 1 1 7   14 30 o 10.48573 4.144316  11.94679       17.95775 23.88072      107.0  26.41143       26.24522 -0.7864227     24.62439 13.53654 5.098507 10.11413 4.461434 3.422412       6.774893 0.01 
1 1 1 7   15 0  o 287.1892 3.581717  11531.60       287.3890 63.27684      -61.8  0.000000       0.000000 11531.60       287.3890 ?        ?        287.1892 3.581717 ?              ?        0.33 
1 1 1 7   15 1  o 92.85108 1.431985  1204.531       37.14807 70.21777      164.6  1173.494       51.60331 1237.918       53.51970 91.64043 2.015485 94.12206 2.035220 -2.481628      2.864315 0.13 
1 1 1 7   15 2  o 44.27172 1.348332  274.0924       16.65818 65.07951      103.2  283.9342       23.55227 264.2407       23.56418 45.03845 1.875816 43.44211 1.946413 1.596340       2.703185 0.06 
1 1 1 7   15 3  o 263.7791 4.088301  9733.942       301.2965 133.3346      -93.4  9733.942       301.2965 0.000000       0.000000 263.7791 4.088301 ?        ?        ?              ?        0.59 
1 1 1 7   15 4  o 192.0656 2.225307  5155.734       119.4127 40.68471      -109.2 5176.762       169.3519 5134.942       168.4022 192.4101 3.150295 191.6317 3.145355 0.7784576      4.451698 0.17 
1 1 1 7   15 5  o 38.50967 2.468622  208.1595       26.42056 96.55322      160.3  0.000000       0.000000 208.1595       26.42056 ?        ?        38.50967 2.468622 ?              ?        0.09 
1 1 1 7   15 6  o 200.1971 2.673102  5604.167       149.5147 95.20687      11.5   5392.920       175.3644 6166.486       286.1127 196.3473 3.196728 209.7671 4.881901 -13.41974      5.835411 0.41 
1 1 1 7   15 7  o 77.07623 1.392955  830.1481       29.99636 118.5409      97.6   858.3196       41.67065 799.8513       43.21394 78.36266 1.903313 75.61552 2.047396 2.747147       2.795431 0.25 
1 1 1 7   15 8  o 202.7283 2.333043  5747.122       132.1441 93.27669      -66.0  5566.442       180.4253 5956.188       194.0812 199.4224 3.238267 206.2693 3.367735 -6.846939      4.672046 0.48 
1 1 1 7   15 9  o 154.4197 1.919514  3333.638       82.81423 63.29361      164.6  3242.985       113.2070 3437.994       121.4624 152.2520 2.661333 156.7530 2.773417 -4.500931      3.843766 0.28 
1 1 1 7   15 10 o 129.1025 1.728899  2329.888       62.36128 68.19081      -157.9 2274.739       85.13548 2393.735       91.60366 127.5273 2.389441 130.8122 2.506419 -3.284866      3.462884 0.25 
1 1 1 7   15 11 o 63.60376 1.590051  565.4695       28.25561 69.39246      -115.3 564.1313       41.90474 566.5853       38.26215 63.46114 2.367590 63.61396 2.155927 -0.1528244     3.202110 0.13 
1 1 1 7   15 12 o 60.44286 1.611169  511.0542       27.18375 72.91178      97.0   496.1453       39.38265 524.6213       37.56873 59.50559 2.373606 61.20464 2.200588 -1.699051      3.236757 0.13 
1 1 1 7   15 13 o 95.43781 1.551255  1273.240       41.36323 21.82706      8.9    1272.813       55.81700 1273.761       61.60293 95.39574 2.094241 95.41871 2.310772 -0.2296448E-01 3.118575 0.06 
1 1 1 7   15 14 o 70.67744 2.312148  699.6962       45.59555 43.13110      167.9  0.000000       0.000000 699.6962       45.59555 ?        ?        70.67744 2.312148 ?              ?        0.08 
1 1 1 7   15 15 o 70.60237 1.520594  696.8857       29.99463 24.93986      40.3   653.1369       37.99104 769.2859       48.87293 68.30209 1.992971 74.10048 2.363701 -5.798386      3.091766 0.05 
1 1 1 7   15 16 f 111.2493 2.284293  1732.469       71.00028 48.18389      74.2   1732.469       71.00028 0.000000       0.000000 111.2493 2.284293 ?        ?        ?              ?        0.14 
1 1 1 7   15 17 o 95.79275 1.814171  1283.758       48.55362 42.55913      168.3  1272.603       58.06712 1309.686       88.52396 95.34462 2.179833 96.53878 3.286866 -1.194160      3.944004 0.10 
1 1 1 7   15 18 o 58.41541 1.642473  477.7716       26.77968 77.65903      -21.9  512.3381       34.57961 425.9758       42.32918 60.45601 2.050211 55.03717 2.761613 5.418835       3.439458 0.13 
1 1 1 7   15 19 o 99.30979 1.998944  1381.679       55.46301 33.98780      117.7  1410.137       93.89878 1366.430       68.73466 100.0105 3.365290 98.65043 2.495830 1.360085       4.189790 0.10 
1 1 1 7   15 20 o 74.24680 1.615412  772.0203       33.50980 62.73783      -109.7 793.2299       44.77274 745.0081       50.52743 75.15957 2.134315 72.76913 2.488908 2.390434       3.278714 0.16 
1 1 1 7   15 21 o 68.81633 1.618783  663.6693       31.12368 59.76903      -13.7  664.6475       40.91955 662.3265       47.94064 68.75390 2.132791 68.54912 2.507399 0.2047806      3.291785 0.16 
1 1 1 7   15 22 f 37.38715 2.271795  197.5242       23.61825 60.32435      136.8  212.7428       35.22219 185.0909       31.83636 38.56858 3.300366 35.98224 3.200178 2.586338       4.597125 0.09 
1 1 1 7   15 23 o 26.90654 2.292006  102.9181       17.06610 12.40931      -81.4  103.9776       21.49151 101.1097       28.07820 26.90643 2.904900 26.22924 3.954324 0.6771889      4.906641 0.01 
1 1 1 7   15 24 o 25.71476 2.257064  94.30012       16.05142 2.060028      -122.4 96.12065       20.74368 91.58335       25.34040 25.78673 2.931203 24.89855 3.759783 0.8881798      4.767381 0.00 
1 1 1 7   15 25 o 9.632556 3.662360  10.05193       13.61691 24.02719      117.4  27.57302       17.19421 -19.42315      22.30125 13.59191 4.148514 8.291154 3.876272 5.300760       5.677645 0.01 
1 1 1 7   15 26 o 11.46364 4.234515  16.57824       17.93073 35.30164      -45.3  15.42290       22.68196 18.50328       29.27821 11.95955 4.678516 13.24521 5.273458 -1.285662      7.049672 0.02 
1 1 1 7   15 28 o 15.03204 4.235577  35.93325       18.54590 29.53068      -116.0 38.15621       26.56975 33.82114       25.89885 15.42963 5.202153 14.73233 5.130785 0.6972923      7.306665 0.02 
1 1 1 7   15 29 o 18.65947 3.779145  54.57236       19.02543 19.27034      -148.5 38.99648       27.05929 69.80026       26.75533 15.43210 5.249518 20.58130 4.749394 -5.149197      7.079137 0.02 
1 1 1 7   16 0  o 151.8312 1.657354  3221.189       70.30515 80.25455      80.0   3397.727       116.6038 3120.354       88.12530 155.9036 2.676984 149.4237 2.110912 6.479828       3.409134 0.27 
1 1 1 7   16 1  o 170.1460 3.978797  4050.516       189.1405 96.12807      -88.8  4050.516       189.1405 0.000000       0.000000 170.1460 3.978797 ?        ?        ?              ?        0.36 
1 1 1 7   16 2  o 198.7147 2.282533  5519.320       126.7237 58.63047      -120.5 5648.678       182.5661 5399.044       176.0408 200.9717 3.251430 196.4838 3.206830 4.487930       4.566788 0.27 
1 1 1 7   16 3  o 123.3594 1.640982  2126.497       56.55707 8.457006      171.4  2108.021       79.13492 2145.787       80.86054 122.8031 2.306472 123.8972 2.335954 -1.094177      3.282757 0.03 
1 1 1 7   16 4  o 200.0891 2.294182  5596.741       128.2514 162.1718      124.4  5540.736       179.3253 5655.381       183.4963 199.0166 3.225087 201.0614 3.266539 -2.044769      4.590366 0.62 
1 1 1 7   16 5  o 176.3761 4.277302  4357.981       210.7757 39.94902      -54.6  0.000000       0.000000 4357.981       210.7757 ?        ?        176.3761 4.277302 ?              ?        0.18 
1 1 1 7   16 6  o 68.15350 1.496824  649.1287       28.50163 79.00429      8.7    645.5076       35.40362 655.7979       48.04653 67.92999 1.867185 68.43159 2.517302 -0.5016022     3.134197 0.16 
1 1 1 7   16 7  o 221.2715 2.499016  6848.250       154.4917 78.66631      -173.5 6682.685       212.6236 7033.417       224.8579 218.4505 3.483756 224.0925 3.591452 -5.642029      5.003508 0.47 
1 1 1 7   16 8  o 41.89836 1.853377  245.8938       21.64190 90.87502      178.1  245.8938       21.64190 0.000000       0.000000 41.89836 1.853377 ?        ?        ?              ?        0.12 
1 1 1 7   16 9  o 153.7167 2.242921  3304.648       96.32651 21.02203      63.8   3351.559       169.5852 3282.304       117.0403 154.5697 3.930114 153.1530 2.735263 1.416656       4.788262 0.10 
1 1 1 7   16 10 o 101.6631 1.540914  1444.655       43.76759 40.00048      -11.4  1429.554       59.81413 1462.059       64.21316 101.1038 2.117510 102.2395 2.247990 -1.135719      3.088253 0.12 
1 1 1 7   16 11 o 61.76434 1.402104  533.1898       24.19518 31.10527      -25.9  494.0085       31.11400 593.1287       38.48312 59.40993 1.876857 65.08751 2.119049 -5.677582      2.830718 0.06 
1 1 1 7   16 12 o 124.4741 1.713901  2166.205       59.60399 14.73302      9.5    2152.478       81.61906 2181.889       87.24773 124.0333 2.355280 124.8653 2.500930 -0.8320313     3.435403 0.05 
1 1 1 7   16 13 o 9.495061 3.296962  11.29997       10.68999 17.68253      -73.5  8.160233       11.89364 24.49940       24.38628 9.054429 3.427347 14.10898 4.973848 -5.054551      6.040354 0.00 
1 1 1 7   16 14 o 106.1838 1.820174  1576.845       53.99851 64.08784      -2.7   1608.068       65.80809 1512.498       94.47209 107.2021 2.197177 103.8142 3.261180 3.387909       3.932287 0.18 
1 1 1 7   16 15 o 86.35126 1.566544  1042.640       37.79394 9.286194      1.8    1042.202       49.58057 1043.247       58.39108 86.30326 2.056238 86.28497 2.424551 0.1829529E-01  3.179082 0.02 
1 1 1 7   16 16 o 65.34630 1.566973  597.1647       28.60839 19.40613      170.8  625.1613       37.06161 555.8882       45.00108 66.80910 1.987747 62.93847 2.564523 3.870632       3.244675 0.03 
1 1 1 7   16 17 f 48.02238 1.692854  323.0471       22.67745 15.96580      5.3    348.4451       28.54295 279.5719       37.34384 49.84536 2.053972 44.52736 3.019660 5.318005       3.652006 0.02 
1 1 1 7   16 18 o 52.38251 2.393484  385.5633       34.93643 16.99281      115.6  392.0655       49.08723 378.8885       49.73428 52.67684 3.352724 51.76152 3.458896 0.9153214      4.817127 0.03 
1 1 1 7   16 19 o 16.53554 3.558922  40.07747       15.95434 32.01619      169.7  37.91777       18.02850 47.87668       34.26000 16.05084 4.027337 18.39287 5.892663 -2.342024      7.137431 0.02 
1 1 1 7   16 20 o 77.60426 1.589066  843.7258       34.45389 16.01768      -162.0 894.6050       46.53886 782.0202       51.25170 79.79953 2.089191 74.52238 2.464953 5.277145       3.231210 0.05 
1 1 1 7   16 21 o 28.82924 2.152185  117.5051       17.20990 15.59173      75.6   134.8141       21.43704 86.12421       28.86439 30.82826 2.510603 24.14095 4.443216 6.687309       5.103460 0.02 
1 1 1 7   16 22 o 41.29550 1.787905  240.0444       20.57916 58.97058      -141.9 238.8291       25.87882 242.1349       33.94049 41.09720 2.262562 41.20386 2.968176 -0.1066628     3.732191 0.10 
1 1 1 7   16 23 o 70.29010 1.595932  694.3463       31.34146 18.19136      -9.1   743.4030       42.21474 634.0963       46.78358 72.54862 2.084850 66.83239 2.509967 5.716232       3.262903 0.06 
1 1 1 7   16 24 o 46.34134 1.717393  303.1352       22.19715 24.37374      166.2  307.7655       28.76359 296.3173       34.90258 46.53432 2.218767 45.44569 2.761909 1.088638       3.542748 0.06 
1 1 1 7   16 25 o 8.277256 3.571841  -0.3588532     15.05456 3.224217      18.1   20.24303       22.15905 -18.01957      20.51643 12.64655 4.700735 7.929973 3.710830 4.716581       5.988921 0.00 
1 1 1 7   16 26 o 10.35937 3.953980  12.27310       15.91057 8.614685      -112.0 32.35065       23.71605 -4.159111      21.45532 14.59455 4.914838 9.319229 4.134966 5.275318       6.422895 0.00 
1 1 1 7   16 27 o 22.21466 2.680905  72.52421       16.30311 11.71833      79.7   105.8367       26.72066 52.76936       20.57693 26.34571 3.734720 18.30066 4.123582 8.045053       5.563457 0.01 
1 1 1 7   16 28 o 14.99155 5.013784  36.15100       24.68415 2.132447      -133.7 36.15100       24.68415 0.000000       0.000000 14.99155 5.013784 ?        ?        ?              ?        0.00 
1 1 1 7   16 29 o 12.17258 4.234756  22.19684       17.64041 15.78582      -143.0 20.60588       24.37046 23.94789       25.56715 12.51492 4.862716 13.08413 5.007741 -0.5692072     6.980221 0.01 
1 1 1 7   17 0  o 63.77863 1.239007  568.3564       22.07800 40.80503      148.2  766.5378       37.68827 464.8145       27.24161 74.05932 1.821443 57.64729 1.693222 16.41203       2.486897 0.07 
1 1 1 7   17 1  o 176.0111 2.076193  4330.370       102.0983 66.51254      -73.4  4486.278       148.6579 4191.168       140.4676 179.0946 2.970946 173.1087 2.904332 5.985870       4.154716 0.29 
1 1 1 7   17 2  o 158.6320 2.721173  3519.265       120.6029 55.06346      153.8  3519.265       120.6029 0.000000       0.000000 158.6320 2.721173 ?        ?        ?              ?        0.23 
1 1 1 7   17 3  f 207.6357 3.349894  6033.828       194.3318 66.18561      94.9   6269.611       280.1320 5815.097       269.8117 211.4565 4.741664 203.6475 4.742101 7.808990       6.706035 0.35 
1 1 1 7   17 4  o 81.27100 1.384482  923.0093       31.43646 68.44407      -50.9  905.8489       43.46661 941.8294       45.52020 80.49844 1.932669 82.08002 1.984979 -1.581589      2.770442 0.17 
1 1 1 7   17 5  o 181.0112 2.128319  4581.358       107.6348 115.0813      108.8  4561.911       151.0760 4601.405       153.3875 180.5446 2.995024 181.3207 3.027831 -0.7761841     4.258865 0.56 
1 1 1 7   17 6  o 122.3584 1.652360  2092.728       56.48708 30.20969      -149.9 2076.771       78.63426 2109.742       81.19695 121.8556 2.309699 122.8155 2.366332 -0.9598770     3.306695 0.12 
1 1 1 7   17 7  o 52.26265 1.378274  381.9949       20.10753 82.44128      60.2   380.7827       27.18471 383.4591       29.87846 52.15472 1.868627 52.32698 2.047674 -0.1722641     2.772136 0.14 
1 1 1 7   17 8  o 83.51598 2.024498  975.3397       47.23868 77.43684      -178.5 1146.023       75.97683 867.7768       60.31382 90.42436 3.011558 78.69545 2.747408 11.72891       4.076485 0.20 
1 1 1 7   17 9  o 52.28069 1.389649  382.2870       20.28019 50.41560      -21.9  381.0596       26.80840 383.9293       31.00903 52.17269 1.842039 52.35070 2.124506 -0.1780090     2.811873 0.08 
1 1 1 7   17 10 o 30.53479 1.623619  130.7105       13.80149 28.28193      -67.8  138.5241       16.92261 115.1898       23.85055 31.41415 1.937536 28.51879 3.040161 2.895357       3.605083 0.03 
1 1 1 7   17 11 o 138.9429 2.081955  2700.275       80.81995 27.45313      121.7  2591.490       128.8430 2770.847       103.7752 135.9720 3.391567 140.6923 2.640052 -4.720291      4.297977 0.11 
1 1 1 7   17 12 o 135.5302 1.795843  2568.623       68.00099 100.3899      34.6   2423.233       89.88746 2763.176       103.9804 131.5809 2.445093 140.4842 2.649189 -8.903336      3.605091 0.36 
1 1 1 7   17 13 o 154.9857 2.264811  3361.572       98.06960 66.57113      -122.6 3212.845       112.9954 3815.621       197.4321 151.4656 2.670153 164.6843 4.294626 -13.21877      5.057028 0.28 
1 1 1 7   17 14 o 155.7700 2.270870  3396.517       98.82958 79.36864      101.4  3259.892       156.7524 3486.658       127.3243 152.3523 3.682598 157.7241 2.889364 -5.371796      4.680807 0.32 
1 1 1 7   17 15 o 46.68304 1.605059  305.1503       20.90328 48.41639      -110.6 300.6305       25.52106 314.3626       36.43538 46.30747 1.977141 47.27592 2.770642 -0.9684486     3.403754 0.06 
1 1 1 7   17 16 o 172.6073 2.126173  4171.790       102.5342 55.35374      -152.6 4064.186       138.9249 4300.535       151.9607 170.1888 2.921718 175.0165 3.107718 -4.827667      4.265483 0.27 
1 1 1 7   17 17 o 106.5049 2.020608  1588.731       60.12600 74.45884      7.6    1470.293       96.98977 1662.657       76.62641 102.1592 3.402862 108.8762 2.519039 -6.716988      4.233796 0.23 
1 1 1 7   17 18 o 82.28473 1.568771  947.7705       36.06530 74.37275      164.8  924.4835       46.62461 982.4607       56.90634 81.18243 2.057275 83.62185 2.438339 -2.439423      3.190279 0.20 
1 1 1 7   17 19 o 57.55179 1.692983  464.5424       27.19255 42.38901      -24.4  491.1681       32.36697 400.6593       50.13551 59.13983 1.961609 53.11731 3.396091 6.022518       3.921906 0.10 
1 1 1 7   17 20 o 25.66335 2.293078  93.38084       16.26851 27.13911      -142.9 100.7096       18.63120 69.85756       33.37908 26.61700 2.535977 21.51946 5.524092 5.097540       6.078386 0.03 
1 1 1 7   17 21 o 76.93305 1.823897  831.4643       39.20343 9.297690      -22.1  871.5646       44.95390 704.1138       80.11127 78.68339 2.046644 69.88789 4.121098 8.795502       4.601326 0.03 
1 1 1 7   17 22 o 13.60721 3.534232  27.54965       13.55479 14.54208      36.1   24.03631       15.99724 36.49285       25.52298 12.89532 4.013235 15.81806 5.087878 -2.922742      6.480166 0.01 
1 1 1 7   17 23 o 9.009122 3.529006  7.389033       12.91961 37.44234      -136.8 7.800056       15.35518 6.392790       23.90588 9.625126 3.823287 11.15748 4.641725 -1.532352      6.013579 0.02 
1 1 1 7   17 24 o 18.28681 3.735968  50.56083       18.44199 12.86433      53.9   52.61279       26.75614 48.70370       25.45436 18.29214 5.063226 17.64228 4.959013 0.6498566      7.087176 0.01 
1 1 1 7   17 25 o 54.11099 2.817923  424.1488       42.45475 10.15715      -71.2  424.1488       42.45475 0.000000       0.000000 54.11099 2.817923 ?        ?        ?              ?        0.03 
1 1 1 7   17 26 o 22.44108 2.675337  73.87858       16.44393 20.11167      -172.7 105.0155       25.57399 51.93135       21.47090 26.36891 3.562363 18.10085 4.308135 8.268063       5.590211 0.02 
1 1 1 7   17 27 o 23.86610 2.953140  84.81887       19.27168 32.81015      -11.8  54.48431       25.76709 123.3297       29.03274 18.11198 4.951262 28.34144 3.759141 -10.22946      6.216602 0.04 
1 1 1 7   17 28 o 33.09124 2.529619  160.3677       23.20996 31.95198      -167.1 149.9321       31.32088 173.0779       34.56624 31.22686 3.659336 33.49004 3.759057 -2.263186      5.246070 0.06 
1 1 1 7   18 0  o 159.2031 2.212377  3543.938       98.40599 34.69180      0.5    0.000000       0.000000 3543.938       98.40599 ?        ?        159.2031 2.212377 ?              ?        0.18 
1 1 1 7   18 1  o 183.6750 1.912892  4716.236       98.16380 41.65847      171.4  4650.270       153.8838 4761.498       127.4669 182.2873 3.021522 184.5094 2.472681 -2.222168      3.904324 0.25 
1 1 1 7   18 2  o 49.68140 1.603002  345.3449       22.22132 27.57419      10.3   341.9050       25.30700 356.9267       46.43640 49.42087 1.836011 50.38110 3.317443 -0.9602280     3.791618 0.05 
1 1 1 7   18 3  o 69.55656 1.332572  676.1278       25.89642 61.16675      -5.1   684.5228       36.33053 667.4568       36.92279 69.94924 1.860646 69.06808 1.915251 0.8811569      2.670242 0.15 
1 1 1 7   18 4  o 70.83571 1.512433  701.3249       29.93224 13.17304      -1.4   715.7631       48.69697 692.5577       37.94704 71.48872 2.441695 70.35312 1.932392 1.135605       3.113842 0.03 
1 1 1 7   18 5  o 168.8475 2.855882  3990.557       134.7242 17.23920      178.5  3990.557       134.7242 0.000000       0.000000 168.8475 2.855882 ?        ?        ?              ?        0.10 
1 1 1 7   18 6  o 206.7530 2.365809  5979.941       136.6603 61.00659      -18.4  5871.896       189.3191 6097.493       197.4724 204.7387 3.309662 208.6208 3.387956 -3.882172      4.736255 0.39 
1 1 1 7   18 7  o 104.3449 1.819767  1522.316       53.05150 66.73730      91.4   1647.706       98.09174 1470.476       63.07182 108.4056 3.242338 102.5319 2.201737 5.873680       3.919235 0.22 
1 1 1 7   18 8  o 133.5352 1.750427  2493.129       65.30563 30.77385      120.3  2440.635       89.76186 2552.163       95.18911 132.0692 2.432649 135.0446 2.522895 -2.975403      3.504680 0.14 
1 1 1 7   18 9  o 104.8064 1.753039  1535.854       51.33223 52.85007      -104.8 1483.691       61.69183 1653.245       92.54666 102.9880 2.144026 108.5953 3.053304 -5.607307      3.730886 0.18 
1 1 1 7   18 10 o 158.5594 1.965264  3516.309       87.06097 30.24709      -56.5  3408.325       118.2418 3644.167       128.6629 156.0208 2.712548 161.3087 2.854861 -5.287842      3.938039 0.15 
1 1 1 7   18 11 f 126.3093 1.722304  2230.915       60.77934 54.62159      116.4  2164.130       82.08194 2311.982       90.43363 124.3499 2.362606 128.5112 2.518711 -4.161240      3.453377 0.20 
1 1 1 7   18 12 o 17.60201 2.612631  44.32739       12.45919 76.99010      164.1  41.31473       12.95019 81.81240       45.68034 16.94586 2.835368 23.67758 6.638868 -6.731726      7.218995 0.04 
1 1 1 7   18 13 o 54.73037 1.529169  419.1687       23.35979 35.02690      164.1  447.2941       29.78623 374.2326       37.64989 56.51315 1.889149 51.62044 2.619104 4.892704       3.229333 0.06 
1 1 1 7   18 14 o 29.78549 1.825448  124.5891       15.11799 46.62653      -101.0 103.1167       17.31006 193.6284       31.03885 27.03743 2.313731 37.02968 3.026541 -9.992245      3.809633 0.04 
1 1 1 7   18 15 o 80.06409 1.547502  896.5997       34.61623 34.13697      -111.6 924.3948       45.71584 859.2464       52.99662 81.26051 2.013614 78.27016 2.426420 2.990341       3.153118 0.08 
1 1 1 7   18 16 o 20.24566 5.275267  60.40174       30.13486 45.08694      99.1   0.000000       0.000000 60.40174       30.13486 ?        ?        20.24566 5.275267 ?              ?        0.03 
1 1 1 7   18 17 o 17.34318 2.781184  43.32027       13.02093 25.09624      0.2    43.22910       14.58266 43.67883       28.91967 17.26157 3.139358 17.47187 5.389056 -0.2102985     6.236785 0.01 
1 1 1 7   18 18 o 100.9626 1.650819  1428.056       46.56619 17.22989      80.0   1481.268       62.97480 1363.861       69.16929 102.7139 2.194456 98.44957 2.516778 4.264297       3.339133 0.07 
1 1 1 7   18 19 f 60.65464 1.555439  515.9053       26.33718 4.305205      165.7  546.9705       33.75491 467.5633       42.10776 62.39006 1.938823 57.53502 2.626431 4.855038       3.264533 0.01 
1 1 1 7   18 20 o 32.19418 2.203404  146.5916       19.69955 21.44209      -12.7  146.5916       19.69955 0.000000       0.000000 32.19418 2.203404 ?        ?        ?              ?        0.03 
1 1 1 7   18 21 o 25.38936 2.256038  91.68085       15.83683 21.53009      42.8   100.2935       17.99290 62.06590       33.36478 26.52199 2.456095 20.11713 5.685513 6.404860       6.193341 0.03 
1 1 1 7   18 22 o 28.70449 1.962236  116.7935       15.64200 33.15155      156.0  113.4463       19.06018 123.6978       27.37433 28.17536 2.445485 29.12769 3.429419 -0.9523239     4.212043 0.05 
1 1 1 7   18 23 o 37.05901 2.257486  195.8437       23.26294 14.64249      -26.0  219.2359       37.63140 181.3756       29.59520 38.67259 3.521446 35.37285 3.023576 3.299744       4.641400 0.03 
1 1 1 7   18 24 o 14.20819 3.217832  30.46197       12.47598 19.18202      102.1  38.36378       14.92269 12.11502       22.73871 15.91100 3.456023 11.52163 4.627005 4.389375       5.775229 0.01 
1 1 1 7   18 25 o 13.64002 3.781972  28.73866       14.91408 12.76989      65.5   12.48575       19.80466 50.02981       22.66739 10.99933 4.350674 17.70351 4.556243 -6.704182      6.299819 0.01 
1 1 1 7   18 26 o 9.645417 3.668101  10.91094       13.66159 3.052500      -139.5 10.04322       20.38074 11.61896       18.41002 10.66627 4.345313 10.56756 4.189987 0.9870911E-01  6.036368 0.00 
1 1 1 7   18 27 o 14.03820 4.116804  31.45305       17.19127 17.65556      -46.6  37.35413       22.06789 22.34372       27.41817 15.11771 4.714960 13.07437 5.135149 2.043341       6.971413 0.01 
1 1 1 7   18 28 o 33.82637 2.461925  167.6246       23.10776 12.00128      107.4  158.2203       31.49004 178.5970       34.01436 32.05652 3.576850 34.02493 3.634325 -1.968410      5.099233 0.02 
1 1 1 7   19 0  o 131.1204 1.516064  2403.097       55.53908 23.59464      41.6   2563.814       93.06987 2314.213       69.21360 135.3705 2.460788 128.6500 1.925621 6.720490       3.124659 0.12 
1 1 1 7   19 1  o 144.6433 3.769516  2935.240       152.2035 19.89144      -3.3   0.000000       0.000000 2935.240       152.2035 ?        ?        144.6433 3.769516 ?              ?        0.11 
1 1 1 7   19 2  o 101.1500 1.327177  1429.917       37.50640 61.90039      -157.4 1349.606       57.89723 1487.992       49.23378 98.23410 2.109525 103.1681 1.708075 -4.934006      2.714335 0.23 
1 1 1 7   19 3  o 106.5799 1.356734  1587.602       40.39993 47.25737      114.3  1448.236       60.82238 1697.638       54.04456 101.7578 2.139365 110.1935 1.755437 -8.435684      2.767389 0.18 
1 1 1 7   19 4  o 204.5949 2.342829  5856.123       133.9202 21.14567      -2.7   5895.781       190.0713 5817.027       188.7194 205.1349 3.316395 203.7605 3.315017 1.374405       4.689116 0.15 
1 1 1 7   19 5  o 88.86039 1.718901  1103.964       42.67465 84.03423      -23.3  1006.995       73.80235 1152.671       52.30541 84.73082 3.122925 90.78305 2.062201 -6.052231      3.742370 0.25 
1 1 1 7   19 6  o 99.36020 1.700898  1380.293       47.21733 61.38407      -17.2  1363.922       77.11292 1390.113       59.72232 98.65873 2.800402 99.68829 2.144281 -1.029564      3.527066 0.21 
1 1 1 7   19 7  o 100.4631 1.517573  1410.896       42.59582 58.92167      -135.2 1417.381       58.95551 1403.814       61.61139 100.6621 2.096273 100.1723 2.201418 0.4897461      3.039836 0.21 
1 1 1 7   19 9  o 192.6082 2.255978  5191.189       121.4005 107.8540      28.1   5070.641       166.6592 5327.463       177.1974 190.2084 3.136091 194.9416 3.253435 -4.733154      4.518839 0.55 
1 1 1 7   19 10 o 44.91726 1.480127  282.3690       18.54939 99.69353      148.6  282.3271       23.73813 282.4346       29.72617 44.88706 1.897121 44.85628 2.380470 0.3077698E-01  3.043962 0.14 
1 1 1 7   19 11 o 47.82278 1.897197  320.4292       25.29853 43.72813      -173.2 320.4292       25.29853 0.000000       0.000000 47.82278 1.897197 ?        ?        ?              ?        0.06 
1 1 1 7   19 12 o 56.25451 1.595863  442.9109       25.05675 93.01980      -48.6  451.7542       29.70387 421.0933       46.65644 56.79359 1.874556 54.70881 3.064665 2.084778       3.592511 0.16 
1 1 1 7   19 13 o 71.54341 2.394585  717.8004       47.79674 38.63684      -155.5 0.000000       0.000000 717.8004       47.79674 ?        ?        71.54341 2.394585 ?              ?        0.08 
1 1 1 7   19 14 o 83.53344 1.552848  976.0244       36.24099 29.94455      -2.9   994.1909       47.89183 951.6827       55.43705 84.26846 2.034162 82.37553 2.411341 1.892921       3.154740 0.08 
1 1 1 7   19 15 o 40.13832 1.706067  225.8832       19.08861 6.100853      -49.1  236.2478       22.91592 202.3916       34.49983 41.02259 2.005495 37.79136 3.300573 3.231236       3.862097 0.01 
1 1 1 7   19 16 o 146.7429 1.924905  3017.004       78.91823 74.96943      73.4   2917.824       105.3647 3143.748       119.1094 144.1310 2.616536 149.5310 2.851045 -5.399948      3.869718 0.36 
1 1 1 7   19 17 o 28.67380 2.086797  115.9731       16.60326 35.72474      -89.0  119.9686       19.83617 106.6236       30.34372 29.11226 2.461827 27.09546 4.139441 2.016796       4.816177 0.04 
1 1 1 7   19 18 o 71.39509 1.539881  714.2398       30.71613 48.53743      45.1   730.7456       39.52391 689.0679       48.80908 72.12029 1.963342 69.90723 2.503048 2.213051       3.181189 0.15 
1 1 1 7   19 19 o 63.96339 1.773773  574.7992       31.66802 51.08857      -134.7 587.7548       35.24965 520.5897       72.10497 64.64173 1.954024 60.02579 4.328555 4.615944       4.749168 0.15 
1 1 1 7   19 20 o 16.11125 2.814137  37.84289       12.20659 16.83949      38.1   43.39856       13.98728 20.09533       24.99968 17.23540 3.014411 13.25844 4.979845 3.976964       5.821127 0.01 
1 1 1 7   19 21 o 17.91314 2.625202  46.50728       12.74868 3.071985      106.3  67.06815       14.90960 -9.405122      24.58664 21.60206 2.517484 9.705362 4.357833 11.89670       5.032737 0.00 
1 1 1 7   19 22 o 40.65621 2.471876  236.2664       27.94521 3.438916      -172.2 271.1802       40.69246 205.1039       38.44428 43.14201 3.403552 37.32561 3.736684 5.816399       5.054402 0.01 
1 1 1 7   19 23 f 8.545562 3.425019  5.792518       12.43332 16.44731      101.3  -1.328157      13.68939 39.34023       29.71358 7.765219 3.378179 16.11306 5.500577 -8.347845      6.455110 0.01 
1 1 1 7   19 24 o 9.171419 3.585817  8.393556       13.31805 10.99620      135.7  -4.760932      16.40804 33.79514       22.80080 8.041086 3.588929 14.78166 4.813376 -6.740577      6.004082 0.01 
1 1 1 7   19 25 o 13.40267 3.610400  27.87806       13.82050 3.743978      132.7  16.10658       18.94366 41.27301       20.20780 11.36031 4.319598 16.04914 4.383663 -4.688834      6.154302 0.00 
1 1 1 7   19 26 o 13.21110 4.138609  27.47111       16.98295 7.716887      -65.2  35.31072       21.91125 15.67498       26.87753 14.75315 4.711029 12.20547 4.983379 2.547680       6.857687 0.01 
1 1 1 7   19 27 o 20.20884 3.360295  62.93903       18.30673 29.59297      -103.1 58.32285       24.65033 68.61623       27.33683 18.64160 4.726946 20.13454 4.905395 -1.492943      6.812262 0.03 
1 1 1 7   20 0  o 73.89614 1.317492  763.2110       27.20073 22.88673      -84.5  798.0203       42.35712 738.7816       35.48428 75.51050 2.009530 72.68988 1.747234 2.820618       2.662900 0.07 
1 1 1 7   20 1  o 81.30961 1.239952  923.9745       28.16811 48.15571      -179.5 883.7393       44.91739 950.0538       36.16251 79.46407 2.024822 82.43791 1.570076 -2.973839      2.562234 0.15 
1 1 1 7   20 2  o 43.74592 1.194444  267.6476       14.58504 18.38822      -3.0   392.7170       26.06335 210.6252       17.59856 52.96743 1.763667 38.78043 1.627873 14.18700       2.400103 0.03 
1 1 1 7   20 3  o 142.0247 1.597832  2819.982       63.40241 68.04380      -170.0 2944.619       104.2711 2746.867       79.86238 145.0396 2.573158 140.1372 2.039755 4.902390       3.283556 0.34 
1 1 1 7   20 4  o 96.99110 1.463963  1315.028       39.67095 92.43276      -5.2   1343.488       84.57749 1307.001       44.91870 97.87278 3.096913 96.68522 1.662862 1.187561       3.515108 0.32 
1 1 1 7   20 5  o 104.6975 1.529020  1532.418       44.72602 47.59792      163.4  1520.933       62.18914 1544.723       64.37158 104.2675 2.134787 105.0756 2.192711 -0.8081055     3.060277 0.19 
1 1 1 7   20 6  o 18.47998 1.902890  48.26871       9.684571 42.98865      -86.7  49.18832       12.91386 47.08681       14.64009 18.57131 2.556644 18.09405 3.001091 0.4772549      3.942458 0.03 
1 1 1 7   20 7  o 80.88017 1.615447  914.6484       36.50443 89.11621      47.3   929.6517       58.17904 904.9063       46.88128 81.44581 2.559921 80.39710 2.088893 1.048706       3.304039 0.24 
1 1 1 7   20 8  o 119.5361 1.651859  1998.059       55.16747 38.18842      -175.7 1944.894       74.98823 2060.779       81.44875 117.8827 2.276838 121.3309 2.402714 -3.448250      3.310140 0.15 
1 1 1 7   20 9  o 45.85414 1.442871  294.2495       18.46189 35.06016      -167.7 290.9256       23.94982 299.1168       28.98219 45.56517 1.885375 46.17336 2.253421 -0.6081963     2.938119 0.05 
1 1 1 7   20 10 o 59.50282 1.453631  495.0357       24.16587 32.66308      4.4    504.1651       31.48453 481.9454       37.70073 60.00197 1.880430 58.62687 2.306164 1.375107       2.975636 0.06 
1 1 1 7   20 11 o 48.21738 1.535345  325.4583       20.65697 34.97063      -57.2  350.5079       26.43859 286.2024       33.09712 50.01399 1.895495 45.11520 2.637268 4.898785       3.247782 0.05 
1 1 1 7   20 12 o 111.4859 1.846565  1739.306       57.51691 15.24123      122.0  1707.198       69.12500 1811.560       103.6959 110.4068 2.240932 113.5207 3.272873 -3.113976      3.966544 0.05 
1 1 1 7   20 13 o 32.05943 2.732220  145.2126       24.23974 72.13940      31.1   227.6386       39.78773 96.56300       30.56728 40.06554 3.592501 25.80384 4.397490 14.26170       5.678378 0.08 
1 1 1 7   20 14 o 69.11520 1.527652  668.3430       29.49911 24.75102      -155.3 701.0529       38.58683 622.3401       45.76061 70.72472 1.954672 66.56673 2.464758 4.157982       3.145755 0.06 
1 1 1 7   20 15 o 24.30419 2.166392  83.48074       14.55652 21.76388      42.9   93.99580       16.62837 48.99624       30.11312 25.77863 2.334027 18.37021 5.464629 7.408426       5.942209 0.02 
1 1 1 7   20 16 o 31.03104 1.861165  135.4784       16.06170 52.16821      -76.8  145.0795       18.64167 107.8144       31.64340 32.08672 2.090839 27.20802 4.305857 4.878698       4.786650 0.07 
1 1 1 7   20 17 o 14.52245 2.984431  30.86870       11.70399 12.91106      62.0   25.04610       12.83443 59.62216       28.52089 13.05807 3.462147 19.95035 5.098405 -6.892279      6.162807 0.01 
1 1 1 7   20 18 o 47.78569 1.785413  321.0361       23.79485 12.13664      167.0  331.0605       25.98142 268.8886       59.25877 48.50282 1.921077 42.75697 5.058462 5.745853       5.410968 0.03 
1 1 1 7   20 19 o 95.27258 1.859108  1276.447       49.48611 23.69346      -56.9  1456.352       80.63775 1167.761       62.67621 101.2738 2.852747 90.86348 2.471189 10.41035       3.774247 0.11 
1 1 1 7   20 20 o 18.39386 2.463488  48.77599       12.34200 11.75268      -9.4   52.32447       14.21216 37.89166       24.89085 18.99145 2.759163 15.97288 5.011292 3.018570       5.720666 0.01 
1 1 1 7   20 21 o 25.16491 2.886513  91.83344       19.92762 13.31671      -79.4  119.5485       31.38900 73.12094       25.79203 28.28444 4.090757 21.90646 4.367390 6.377981       5.984012 0.02 
1 1 1 7   20 22 o 19.08032 2.431991  52.78243       12.67033 21.36326      93.5   57.53513       14.60622 38.33314       25.46777 19.85228 2.703583 15.80483 5.082255 4.047444       5.756620 0.02 
1 1 1 7   20 23 o 12.81277 3.357340  24.99256       12.16091 25.62842      155.9  23.42075       13.46819 31.93052       28.29593 12.42740 3.643697 14.80463 5.342390 -2.377234      6.466657 0.02 
1 1 1 7   20 24 o 18.71312 3.166465  52.82537       15.96522 16.01736      -63.4  42.14752       19.19058 76.82803       28.77237 16.28720 4.192561 21.72260 4.862285 -5.435408      6.420232 0.02 
1 1 1 7   20 25 o 25.18325 2.330531  92.36933       16.21152 12.53895      3.2    133.3557       24.27450 59.37141       21.78079 29.95955 2.937770 19.27680 4.165899 10.68275       5.097569 0.02 
1 1 1 7   20 26 o 28.04827 2.515984  115.6595       19.50703 4.787884      -69.6  121.8210       25.80313 107.4408       29.80096 28.28240 3.329163 25.88204 4.269943 2.400362       5.414402 0.01 
1 1 1 7   20 27 o 27.08410 4.008677  116.8749       29.41895 18.62554      -100.7 0.000000       0.000000 116.8749       29.41895 ?        ?        27.08410 4.008677 ?              ?        0.03 
1 1 1 7   21 0  o 137.5128 1.577610  2643.849       60.61128 27.10081      -80.8  2813.441       102.5438 2552.782       75.14276 141.7526 2.589211 135.0897 1.990921 6.662903       3.266157 0.15 
1 1 1 7   21 1  o 164.6531 1.776058  3791.316       81.70299 20.12560      -125.9 3794.298       130.4534 3789.392       104.8036 164.5800 2.837054 164.5538 2.279594 0.2616882E-01  3.639426 0.14 
1 1 1 7   21 2  o 38.82608 1.317436  210.9531       14.27034 79.62772      66.0   141.0741       23.78511 250.2538       17.83742 31.62259 2.718493 42.28168 1.512408 -10.65909      3.110882 0.13 
1 1 1 7   21 3  o 54.52077 1.273256  415.4810       19.39494 29.31289      13.5   593.7319       48.90354 382.2113       21.12754 65.05542 2.696426 52.26799 1.448175 12.78743       3.060706 0.07 
1 1 1 7   21 4  o 186.3361 1.944028  4856.927       101.2070 40.45975      179.9  5098.962       167.6050 4718.029       126.9684 190.7144 3.145522 183.5754 2.475543 7.139008       4.002826 0.28 
1 1 1 7   21 5  o 95.86472 1.304320  1284.603       34.93443 68.63733      -55.2  1208.747       53.63119 1340.510       46.04211 92.94758 2.065230 97.90826 1.683159 -4.960678      2.664245 0.24 
1 1 1 7   21 6  o 131.5014 1.529923  2417.846       56.20966 74.59628      169.8  2541.813       92.29290 2344.751       70.86952 134.7364 2.451729 129.4615 1.959331 5.274857       3.138464 0.33 
1 1 1 7   21 7  o 79.64580 1.421306  886.8646       31.62723 36.49741      32.1   877.2989       43.14003 897.9806       46.50456 79.18690 1.949917 80.07960 2.080323 -0.8926926     2.851302 0.10 
1 1 1 7   21 8  o 215.2996 2.858583  6497.740       171.9511 49.03555      72.9   6358.910       204.1414 6836.798       319.0262 212.8254 3.433181 219.9788 5.190805 -7.153336      6.223439 0.34 
1 1 1 7   21 9  o 25.78887 1.964831  93.60650       14.05034 50.64082      -108.0 75.60581       17.98576 121.7924       22.50608 23.04771 2.854057 29.34576 2.778085 -6.298054      3.982888 0.05 
1 1 1 7   21 10 o 102.2148 1.585847  1461.346       45.28828 74.10543      -35.9  1447.532       61.01691 1478.290       67.57925 101.6773 2.147906 102.7281 2.354580 -1.050751      3.187090 0.25 
1 1 1 7   21 11 o 68.07880 1.602377  648.3549       30.47806 35.59452      96.5   648.8739       36.71318 647.2041       54.66769 68.05714 1.932758 67.85080 2.890421 0.2063370      3.477080 0.08 
1 1 1 7   21 12 o 43.25473 2.225042  262.8351       26.79913 50.56997      -150.7 254.3747       43.84671 267.8804       33.85970 42.33187 3.745931 43.59941 2.794371 -1.267544      4.673382 0.08 
1 1 1 7   21 13 o 99.65099 1.623532  1389.790       45.20153 20.55535      -3.9   1477.883       62.14450 1290.826       65.86704 102.6866 2.166099 95.89129 2.460578 6.795273       3.278174 0.08 
1 1 1 7   21 14 o 65.11205 1.646546  593.9948       29.92936 40.52727      95.9   602.8201       35.37613 571.7701       56.13879 65.55789 1.933523 63.62780 3.167913 1.930092       3.711359 0.10 
1 1 1 7   21 15 o 36.89989 1.741753  191.2477       17.90585 21.53518      -168.3 199.5897       21.35983 171.5267       32.84173 37.66082 2.037593 34.65897 3.436775 3.001842       3.995399 0.03 
1 1 1 7   21 16 o 38.90828 1.666676  212.6463       18.07576 37.87977      -34.5  209.6484       21.24039 220.5188       34.42010 38.58934 1.976668 39.34906 3.157361 -0.7597198     3.725070 0.07 
1 1 1 7   21 17 o 67.39526 1.737052  638.0051       32.68066 31.37924      -171.4 641.4585       36.51311 624.0965       73.27709 67.53255 1.937197 65.88631 3.999564 1.646240       4.444013 0.11 
1 1 1 7   21 18 o 74.73430 1.546591  783.8564       32.29284 45.61459      -53.7  849.7106       43.07346 699.3336       48.79837 77.66877 1.986594 70.28954 2.488798 7.379234       3.184443 0.18 
1 1 1 7   21 19 o 10.97907 3.248757  17.55479       10.66569 15.18038      163.6  15.26596       11.87127 27.13775       24.29073 10.51519 3.475866 14.16027 4.966346 -3.645085      6.061867 0.01 
1 1 1 7   21 20 o 14.69705 5.032273  30.85375       24.87345 4.744232      17.2   0.000000       0.000000 30.85375       24.87345 ?        ?        14.69705 5.032273 ?              ?        0.00 
1 1 1 7   21 21 o 30.37194 1.804800  130.9074       15.24578 8.427699      39.3   135.4446       18.06544 119.6797       28.41873 30.80799 2.111584 28.34954 3.674309 2.458458       4.237845 0.02 
1 1 1 7   21 22 o 19.32980 2.387331  54.28125       12.61920 19.95017      154.2  66.66789       15.17996 26.57249       22.70400 21.38110 2.594153 13.59631 4.798689 7.784791       5.455002 0.02 
1 1 1 7   21 23 f 10.69758 3.560059  16.58109       12.44787 22.19906      -90.1  16.58401       15.47449 16.57574       20.95347 11.02450 3.954236 11.71985 4.521101 -0.6953506     6.006358 0.01 
1 1 1 7   21 24 o 18.43722 3.290112  51.95128       16.32614 22.19417      16.2   77.32456       21.18316 14.82898       25.62240 22.47413 3.486519 11.97943 4.875190 10.49470       5.993604 0.03 
1 1 1 7   21 25 o 16.32266 3.613282  42.02677       16.04218 10.22653      57.5   54.99994       21.16269 24.50171       24.59675 18.39945 4.208385 13.01311 4.928107 5.386346       6.480489 0.01 
1 1 1 7   21 26 o 24.58016 4.306734  98.54155       28.49887 11.45918      171.9  0.000000       0.000000 98.54155       28.49887 ?        ?        24.58016 4.306734 ?              ?        0.02 
1 1 1 7   22 0  o 84.61194 1.422353  1000.899       33.62404 46.55135      -106.2 939.7648       50.76767 1048.672       44.87824 81.91042 2.220435 86.58348 1.855197 -4.673058      2.893456 0.16 
1 1 1 7   22 1  o 50.68284 1.311982  359.3251       18.56241 49.44521      27.7   385.7634       41.63603 352.7667       20.73735 52.38856 2.855400 50.20858 1.479921 2.179974       3.216128 0.10 
1 1 1 7   22 2  o 77.98071 1.559408  850.3052       33.97486 20.99631      -48.6  0.000000       0.000000 850.3052       33.97486 ?        ?        77.98071 1.559408 ?              ?        0.07 
1 1 1 7   22 3  o 96.83329 1.447422  1310.988       39.15892 28.63950      -30.6  1234.048       56.36937 1382.749       54.43921 93.90090 2.148635 99.41306 1.960006 -5.512161      2.908308 0.11 
1 1 1 7   22 4  o 117.6132 1.584345  1934.400       52.06152 56.26939      169.5  1798.244       72.22950 2081.621       75.10699 113.3351 2.281074 121.9472 2.204437 -8.612114      3.172198 0.25 
1 1 1 7   22 5  o 43.69126 1.166453  267.0131       14.22604 9.147685      -38.6  323.1954       25.60138 241.9162       17.11095 48.02410 1.911887 41.56869 1.475661 6.455410       2.415137 0.02 
1 1 1 7   22 6  o 114.8094 1.429356  1843.029       45.84890 13.84233      -92.4  1721.927       69.45636 1936.551       61.03680 110.8996 2.241668 117.6494 1.856912 -6.749809      2.910876 0.06 
1 1 1 7   22 7  o 98.52683 1.819101  1358.223       50.07513 58.57262      -67.5  1354.153       58.18803 1369.842       98.31671 98.35174 2.117585 98.66332 3.572551 -0.3115845     4.152985 0.21 
1 1 1 7   22 8  o 34.21160 1.770291  164.2004       16.86356 29.14781      -1.6   175.0449       23.18523 152.0193       24.57253 35.26963 2.366577 32.81731 2.703976 2.452316       3.593351 0.04 
1 1 1 7   22 9  o 37.60030 1.576876  198.1169       16.52854 23.39180      147.0  210.6833       21.20526 178.6627       26.38411 38.74414 1.965385 35.59296 2.672707 3.151188       3.317544 0.03 
1 1 1 7   22 10 f 81.01511 1.705289  918.4550       38.59888 41.00241      -90.9  939.2003       59.03927 902.9682       51.01072 81.79342 2.586772 80.24329 2.277621 1.550133       3.446585 0.12 
1 1 1 7   22 11 o 134.5583 2.150715  2537.115       80.85448 1.491167      -53.4  2520.830       138.1496 2545.600       99.71690 133.6725 3.702672 134.6757 2.650140 -1.003128      4.553353 0.01 
1 1 1 7   22 12 o 43.76576 1.621063  268.4820       19.78764 21.96702      55.3   281.5774       24.49203 243.8670       33.57878 44.78745 1.962062 41.54707 2.911192 3.240379       3.510659 0.04 
1 1 1 7   22 13 o 30.87563 1.871697  134.0877       16.07007 73.71374      -62.3  146.1119       19.06565 104.5853       29.86440 32.20398 2.130987 26.85986 4.110109 5.344122       4.629698 0.09 
1 1 1 7   22 14 o 34.17630 1.807460  164.2272       17.19719 43.15527      110.6  198.4108       20.67959 87.58261       30.96518 37.55191 1.978032 24.34249 4.723421 13.20941       5.120871 0.07 
1 1 1 7   22 15 o 15.58906 2.997222  35.49782       12.58012 32.77625      -82.4  44.27566       13.55574 -18.98262      33.77145 17.48103 2.875415 10.99191 5.004169 6.489122       5.771458 0.03 
1 1 1 7   22 16 o 93.39135 1.616132  1223.721       42.16911 31.26743      121.5  1296.852       56.49915 1131.748       63.36126 95.99596 2.106581 89.49479 2.536609 6.501175       3.297282 0.16 
1 1 1 7   22 17 o 23.11626 2.108299  75.91779       13.46664 18.29331      -65.0  85.46178       15.43166 45.43811       27.57737 24.50453 2.280173 17.42348 5.240475 7.081047       5.715047 0.02 
1 1 1 7   22 18 o 20.27431 2.303279  58.88352       12.81581 9.460859      -57.6  66.39952       14.67881 34.78346       26.28492 21.50231 2.489331 15.53516 5.173332 5.967158       5.741091 0.01 
1 1 1 7   22 19 o 25.71279 3.030187  96.12505       21.35100 26.70458      143.4  123.9981       32.57731 75.13721       28.26875 28.79183 4.171168 22.08886 4.723624 6.702969       6.301688 0.04 
1 1 1 7   22 20 o 61.03001 1.926667  528.2531       32.81078 18.79492      -154.6 528.2531       32.81078 0.000000       0.000000 61.03001 1.926667 ?        ?        ?              ?        0.07 
1 1 1 7   22 21 o 36.37891 1.696447  187.6746       17.19504 14.83111      63.8   213.0543       21.55417 143.2494       28.51696 38.65449 2.002645 31.09886 3.334055 7.555628       3.889281 0.04 
1 1 1 7   22 22 o 23.26036 2.085773  77.94143       13.41109 13.47809      -74.3  88.81479       16.30582 55.20716       23.57769 24.72893 2.389822 18.51460 4.582848 6.214333       5.168534 0.02 
1 1 1 7   22 23 o 23.30698 2.375646  79.34263       15.25353 28.50122      26.1   126.4426       22.25229 37.59406       20.95007 29.27251 2.753171 15.20661 4.566208 14.06591       5.331998 0.04 
1 1 1 7   22 24 o 11.33230 3.805280  19.38645       14.21719 3.896285      -132.6 -5.536278      17.65064 65.42701       23.99014 8.127903 3.667190 19.96774 4.417420 -11.83984      5.741244 0.00 
1 1 1 7   22 25 o 22.19418 4.513197  81.81240       27.03128 10.05714      123.4  0.000000       0.000000 81.81240       27.03128 ?        ?        22.19418 4.513197 ?              ?        0.01 
1 1 1 7   22 26 o 29.58504 3.797865  138.8557       30.66906 4.955043      -162.5 0.000000       0.000000 138.8557       30.66906 ?        ?        29.58504 3.797865 ?              ?        0.01 
1 1 1 7   23 0  o 86.22997 1.871898  1040.398       45.09738 50.22929      133.1  0.000000       0.000000 1040.398       45.09738 ?        ?        86.22997 1.871898 ?              ?        0.18 
1 1 1 7   23 1  o 97.61210 1.363403  1332.177       37.18252 56.55378      -103.6 1462.220       66.17567 1272.181       44.94868 102.1824 2.317990 95.36696 1.686973 6.815422       2.866872 0.22 
1 1 1 7   23 2  o 85.20169 1.298270  1014.896       30.90466 15.45390      80.1   1085.494       54.09112 980.6812       37.65599 88.05013 2.198797 83.73538 1.609586 4.314743       2.724973 0.05 
1 1 1 7   23 3  o 22.31937 1.533437  69.99562       9.504116 43.77028      7.3    81.51514       21.89782 67.32200       10.54955 23.85839 3.379588 21.86794 1.741058 1.990448       3.801696 0.04 
1 1 1 7   23 4  o 50.86397 1.297152  361.9445       18.41864 31.75189      175.3  317.5899       30.10973 388.4664       23.28301 47.56657 2.272227 52.67728 1.583793 -5.110710      2.769732 0.07 
1 1 1 7   23 5  o 87.30292 2.085889  1067.110       50.87807 24.31388      165.4  1067.110       50.87807 0.000000       0.000000 87.30292 2.085889 ?        ?        ?              ?        0.08 
1 1 1 7   23 6  o 161.1148 1.759791  3632.297       79.21499 11.41578      78.4   3903.512       133.1896 3483.849       98.53735 166.7925 2.858138 157.7068 2.236349 9.085678       3.629079 0.07 
1 1 1 7   23 7  o 163.2263 1.782799  3728.728       81.30240 64.74532      -124.1 3753.650       129.5700 3712.542       104.4167 163.5408 2.835748 162.7730 2.296026 0.7677917      3.648726 0.38 
1 1 1 7   23 8  o 83.32063 1.285155  970.7956       29.91707 43.18325      -1.6   1035.588       48.72840 931.5972       37.90133 85.99104 2.028234 81.59321 1.662607 4.397827       2.622594 0.14 
1 1 1 7   23 9  o 34.36394 1.690794  165.6714       16.18337 66.30633      -170.7 168.4998       20.79126 161.3237       25.77785 34.61036 2.160907 33.78797 2.754580 0.8223839      3.501033 0.09 
1 1 1 7   23 10 o 31.29336 1.759980  137.5477       15.32558 18.27334      -75.0  148.0342       18.99764 118.0057       25.93388 32.43122 2.108072 28.76600 3.285701 3.665222       3.903818 0.02 
1 1 1 7   23 11 o 15.25985 2.889458  33.82618       11.86812 63.49895      76.4   33.73139       13.72809 34.10664       23.61300 15.17704 3.329273 15.53626 4.881900 -0.3592205     5.909061 0.04 
1 1 1 7   23 12 o 23.27561 2.307629  76.82595       14.80909 18.70520      157.5  71.28985       17.72904 89.60482       26.93577 22.30987 2.913884 24.82141 4.021606 -2.511543      4.966290 0.02 
1 1 1 7   23 13 f 35.16992 1.700365  173.8181       16.65849 15.08913      -47.1  183.6752       19.78535 149.8136       30.87548 36.12028 1.968002 32.32761 3.472839 3.792664       3.991696 0.03 
1 1 1 7   23 14 o 21.58134 2.282823  66.28540       13.55613 26.01109      19.2   68.47131       15.20970 57.84027       29.89561 21.89252 2.533341 19.60417 5.322490 2.288342       5.894634 0.03 
1 1 1 7   23 15 o 5.160798 2.454771  -12.20975      9.675079 27.07721      140.3  -10.08569      10.42354 -25.42693      26.00167 5.670002 2.650584 8.848990 4.152613 -3.178989      4.926438 0.01 
1 1 1 7   23 16 o 43.43643 1.613519  265.3655       19.54716 29.92750      -113.7 276.0973       23.69567 242.5079       34.58195 44.24512 1.921451 41.16597 3.027958 3.079147       3.586154 0.08 
1 1 1 7   23 17 o 28.37138 1.924942  114.0092       15.16805 24.48461      40.2   112.7468       16.91077 119.2047       34.30592 28.16189 2.165895 28.19756 4.506214 -0.3566360E-01 4.999707 0.04 
1 1 1 7   23 18 o 23.61168 2.087534  79.53024       13.62947 35.89985      162.8  89.12263       15.63856 49.22673       27.79582 24.96076 2.267186 17.79655 5.239012 7.164213       5.708535 0.05 
1 1 1 7   23 19 o 33.72577 1.757734  161.2257       16.50534 26.56714      55.3   186.1194       19.81819 104.8686       29.81901 36.17779 1.968112 26.24735 4.208445 9.930445       4.645909 0.06 
1 1 1 7   23 20 o 42.89809 1.602014  260.4467       19.16688 19.94691      -156.4 288.9495       24.17024 212.1554       31.46094 45.06003 1.924331 38.10089 2.979134 6.959133       3.546588 0.06 
1 1 1 7   23 21 o 32.16446 1.718763  147.2697       15.38946 26.00352      -55.6  172.7501       19.06258 99.58249       26.07832 34.74314 1.971917 25.50986 3.772610 9.233280       4.256882 0.06 
1 1 1 7   23 22 o 22.82239 2.295334  75.93169       14.43730 13.33040      28.4   93.21343       19.01505 52.40934       22.18422 25.08850 2.758205 17.92442 4.450389 7.164080       5.235805 0.02 
1 1 1 7   23 23 o 7.246358 3.104270  0.9097487      11.21494 21.90565      153.6  -1.224703      14.60418 3.977621       17.50864 7.862336 3.453140 9.196095 3.907195 -1.333759      5.214437 0.01 
1 1 1 7   23 24 o 21.44796 4.435091  76.31242       25.69851 6.023279      -26.6  0.000000       0.000000 76.31242       25.69851 ?        ?        21.44796 4.435091 ?              ?        0.01 
1 1 1 7   23 25 f 28.48135 3.882763  129.9565       30.09302 6.527287      -31.4  0.000000       0.000000 129.9565       30.09302 ?        ?        28.48135 3.882763 ?              ?        0.01 
1 1 1 7   24 0  o 28.46359 1.536305  113.6536       12.17210 27.10155      48.9   121.8401       30.17650 112.0628       13.30226 29.17881 3.791157 28.25028 1.693126 0.9285316      4.152053 0.03 
1 1 1 7   24 1  o 55.01592 1.513657  423.6816       23.24416 23.89393      -179.2 0.000000       0.000000 423.6816       23.24416 ?        ?        55.01592 1.513657 ?              ?        0.06 
1 1 1 7   24 2  o 127.5853 1.735203  2277.842       61.85315 16.10075      -110.6 2620.136       147.7545 2205.112       68.10813 136.3172 3.883489 125.5049 1.942350 10.81232       4.342144 0.09 
1 1 1 7   24 3  o 31.22047 1.396470  136.5895       12.15014 28.84902      120.1  230.3744       29.57375 117.5448       13.32681 40.44344 2.631554 28.93741 1.655279 11.50603       3.108862 0.04 
1 1 1 7   24 4  o 80.71471 1.875793  912.0353       42.30079 79.53694      -13.7  962.4111       50.63053 795.5894       76.97753 82.85332 2.189135 75.07072 3.681367 7.782600       4.283080 0.26 
1 1 1 7   24 5  o 38.17348 1.289923  204.0134       13.73764 26.75854      -97.1  278.8717       29.15887 182.6573       15.57444 44.54004 2.351532 36.09940 1.547789 8.440639       2.815200 0.04 
1 1 1 7   24 6  o 94.99205 1.714448  1262.993       45.50114 89.67020      164.2  0.000000       0.000000 1262.993       45.50114 ?        ?        94.99205 1.714448 ?              ?        0.33 
1 1 1 7   24 7  o 58.09522 1.283111  472.0195       20.82646 51.09595      -138.4 516.6089       34.23351 445.8200       26.24111 60.69238 2.021683 56.41323 1.666736 4.279148       2.620155 0.12 
1 1 1 7   24 8  o 19.62762 1.755556  54.37266       9.525505 64.08489      16.3   0.7234020      30.31654 60.24920       10.03365 12.05782 5.132876 20.66923 1.754045 -8.611408      5.424306 0.06 
1 1 1 7   24 9  o 38.31695 1.330736  205.6564       14.22440 47.78619      66.6   193.7212       23.03823 213.0093       18.08274 37.09351 2.233349 38.96736 1.664770 -1.873856      2.785554 0.08 
1 1 1 7   24 10 o 23.52716 1.519085  77.82114       9.931960 31.43250      -86.3  35.01889       16.85218 100.6004       12.29397 15.42280 3.907093 26.74891 1.653113 -11.32611      4.242424 0.03 
1 1 1 7   24 11 o 67.13452 1.488559  631.2375       27.92046 20.14482      72.0   662.3385       36.84786 589.3069       42.78497 68.68297 1.922116 64.69598 2.371037 3.986992       3.052269 0.07 
1 1 1 7   24 12 o 27.58374 1.850455  107.2732       14.17826 16.60744      177.5  113.8068       16.48800 88.73035       27.77659 28.37949 2.094222 24.58197 4.194786 3.797514       4.688496 0.03 
1 1 1 7   24 13 o 8.478817 3.343855  5.881348       11.66782 41.55750      177.3  6.212319       12.01925 0.4686453      48.60600 8.632443 3.397091 14.84335 6.411716 -6.210908      7.256055 0.02 
1 1 1 7   24 14 o 20.79457 2.197966  61.62462       12.57670 36.08519      -45.5  70.19764       14.25078 31.43126       26.74406 22.18243 2.334371 15.15027 5.217014 7.032162       5.715464 0.05 
1 1 1 7   24 15 o 14.40234 2.910438  30.54169       11.30783 44.94583      153.7  35.92248       12.70411 10.02051       24.80975 15.62527 3.019364 11.83712 4.804653 3.788155       5.674614 0.04 
1 1 1 7   24 16 o 42.87918 2.183392  260.7938       26.07096 8.000909      9.2    300.5899       41.43076 234.7050       33.54515 45.62601 3.271842 40.40146 2.993072 5.224556       4.434347 0.02 
1 1 1 7   24 17 o 30.42019 1.823957  131.1359       15.43079 15.31001      -21.6  132.9994       17.98785 125.9436       30.02635 30.56086 2.119839 29.14457 3.776203 1.416290       4.330522 0.03 
1 1 1 7   24 18 o 9.074136 3.353662  9.809347       11.24943 22.09488      72.4   8.373065       12.03645 19.72741       31.62946 8.936212 3.431982 13.68593 5.470400 -4.749717      6.457847 0.01 
1 1 1 7   24 19 o 7.960591 3.172324  5.323951       10.60467 14.11614      -69.4  8.601166       11.85532 -7.796651      23.72126 8.907444 3.409813 9.452303 4.259226 -0.5448589     5.455991 0.01 
1 1 1 7   24 20 o 19.75570 2.442487  57.10852       13.19458 10.92428      174.4  61.95225       14.08381 22.34372       37.73113 20.56484 2.502702 14.25480 5.871540 6.310040       6.382671 0.02 
1 1 1 7   24 21 o 22.93935 2.291722  76.74261       14.49132 31.20512      -65.8  104.6908       18.71829 34.93293       22.89430 26.70436 2.539367 14.67737 4.825887 12.02699       5.453216 0.05 
1 1 1 7   24 22 o 13.77458 3.070934  29.33450       11.51678 35.69652      105.7  25.05553       14.52588 36.57683       18.89783 12.58425 3.807372 14.92868 4.298553 -2.344425      5.742268 0.04 
1 1 1 7   24 23 o 15.92041 4.889056  43.92356       23.83406 11.34137      -81.2  0.000000       0.000000 43.92356       23.83406 ?        ?        15.92041 4.889056 ?              ?        0.01 
1 1 1 7   24 24 o 13.10060 4.848607  27.63365       23.52862 14.54778      -46.9  0.000000       0.000000 27.63365       23.52862 ?        ?        13.10060 4.848607 ?              ?        0.01 
1 1 1 7   25 0  o 36.36486 1.455206  185.2961       14.75500 27.62352      -53.8  218.8539       34.45905 177.7621       16.32752 39.32193 3.163259 35.60126 1.645967 3.720676       3.565867 0.05 
1 1 1 7   25 1  o 40.22365 1.434378  226.6284       16.09386 21.75890      90.5   187.1335       36.29840 236.2921       17.95517 36.25810 3.632052 41.06280 1.567938 -4.804703      3.956037 0.04 
1 1 1 7   25 2  o 75.72150 1.405588  802.0988       29.73637 29.01625      -22.0  939.7732       67.42089 768.8489       33.13320 81.71436 2.958029 74.12007 1.599988 7.594284       3.363019 0.10 
1 1 1 7   25 3  o 80.26604 1.865177  902.2588       41.82757 34.94321      -132.1 937.0996       89.64214 892.5620       47.29136 81.35355 3.955748 79.77606 2.123659 1.577492       4.489752 0.12 
1 1 1 7   25 4  o 58.77916 1.314858  483.2583       21.59300 31.20061      101.7  545.4304       43.43792 462.8526       24.88552 62.29292 2.500940 57.48974 1.550752 4.803181       2.942708 0.08 
1 1 1 7   25 5  o 54.67712 1.287438  418.1689       19.66721 26.11304      -179.3 459.2628       38.68409 403.8446       22.83916 57.15596 2.428011 53.69714 1.523904 3.458820       2.866622 0.07 
1 1 1 7   25 6  o 81.24596 1.325615  923.4794       30.09055 4.738621      58.9   928.0350       52.11457 921.2010       36.85458 81.29388 2.296815 81.11540 1.626213 0.1784744      2.814236 0.02 
1 1 1 7   25 7  o 14.40922 2.015119  29.67043       7.890923 28.20522      7.1    68.44437       31.71044 27.11095       8.147202 21.44602 5.318500 13.73180 2.197666 7.714219       5.754666 0.02 
1 1 1 7   25 8  o 78.14185 1.363762  854.6182       29.77372 35.37234      21.0   820.5529       44.62509 881.9485       39.97107 76.44256 2.091420 79.32520 1.803532 -2.882645      2.761660 0.13 
1 1 1 7   25 9  o 68.99460 1.269381  666.2419       24.46910 39.08046      112.1  671.1091       39.26798 663.1524       31.28572 69.11413 2.035797 68.79259 1.627772 0.3215332      2.606552 0.14 
1 1 1 7   25 10 o 14.80686 1.736354  31.17023       7.046801 55.68072      -174.9 68.78561       16.73129 23.05883       7.769527 21.90104 2.798177 12.61150 2.289334 9.289536       3.615362 0.05 
1 1 1 7   25 11 o 49.14394 1.240880  338.4313       17.02406 44.21276      -6.0   339.0569       26.62883 337.9989       22.13936 49.07860 1.945857 49.05937 1.617434 0.1922989E-01  2.530306 0.13 
1 1 1 7   25 12 o 40.74420 1.837663  233.8183       20.86524 51.26215      164.6  239.1501       22.27160 195.5553       59.66261 41.18776 1.940867 35.75843 6.196307 5.429329       6.493164 0.13 
1 1 1 7   25 13 o 17.31529 2.514808  43.28662       11.81046 21.09651      -115.3 43.85343       13.58798 41.53537       23.88417 17.34160 2.907300 16.63944 4.844866 0.7021561      5.650232 0.02 
1 1 1 7   25 14 o 8.485259 3.121494  8.307298       9.726619 46.25253      -42.5  3.214813       10.71567 32.13615       23.17962 7.677090 3.141957 14.89229 4.853458 -7.215195      5.781691 0.03 
1 1 1 7   25 15 o 17.00117 5.062712  44.32287       25.83573 19.07104      117.3  0.000000       0.000000 44.32287       25.83573 ?        ?        17.00117 5.062712 ?              ?        0.02 
1 1 1 7   25 16 o 38.17138 1.656193  205.8811       17.62077 26.98500      13.8   228.7508       20.90573 149.7736       32.74501 40.17857 1.867453 31.77554 3.761273 8.403034       4.199352 0.07 
1 1 1 7   25 17 o 24.67829 1.993876  87.05887       13.63055 31.53688      -132.9 91.65945       15.44817 70.88702       28.96345 25.26127 2.211094 21.05689 4.998425 4.204388       5.465637 0.06 
1 1 1 7   25 18 o 11.53551 3.266592  20.14172       11.00280 15.18023      63.8   22.58205       12.04173 7.802125       27.07790 12.17593 3.406641 11.57772 4.886228 0.5982122      5.956545 0.01 
1 1 1 7   25 19 o 7.177509 3.051913  1.095068       10.69660 5.389769      -104.4 6.325831       11.17248 -56.41313      37.04520 8.252097 3.266570 9.063218 4.428487 -0.8111210     5.502906 0.00 
1 1 1 7   25 20 o 15.53201 3.000160  36.78781       12.54784 7.352060      -155.1 42.33538       13.82829 10.92551       29.85731 16.65256 3.085797 12.01634 5.103740 4.636216       5.964085 0.01 
1 1 1 7   25 21 o 7.467080 3.062225  3.896397       10.20480 5.837029      147.5  -7.921518      12.41229 28.54623       17.92621 6.433926 2.967729 13.30488 4.262467 -6.870950      5.193846 0.00 
1 1 1 7   25 22 o 9.209903 3.941897  4.033781       18.05408 4.534994      127.4  0.000000       0.000000 4.033781       18.05408 ?        ?        9.209903 3.941897 ?              ?        0.00 
1 1 1 7   25 23 o 9.195601 4.158164  -4.082981      22.84146 4.093526      170.5  0.000000       0.000000 -4.082981      22.84146 ?        ?        9.195601 4.158164 ?              ?        0.00 
1 1 1 7   25 24 o 10.22377 4.447955  5.563014       23.73463 9.987959      -32.6  0.000000       0.000000 5.563014       23.73463 ?        ?        10.22377 4.447955 ?              ?        0.01 
1 1 1 7   26 0  o 28.59184 1.604592  114.8048       12.76649 6.727001      57.4   137.3280       28.61797 109.2089       14.26451 31.03194 3.354033 27.85997 1.842948 3.171974       3.827009 0.01 
1 1 1 7   26 1  o 46.39297 2.478467  303.0927       32.00863 5.632072      114.2  332.8642       39.71172 247.8817       54.07940 48.54753 2.941599 41.47073 4.753246 7.076801       5.589844 0.01 
1 1 1 7   26 2  o 68.81786 1.392775  662.7181       26.77891 10.21948      120.7  705.6415       56.99534 650.5582       30.33579 70.75370 2.889309 68.16557 1.592867 2.588127       3.299292 0.04 
1 1 1 7   26 3  o 49.78368 1.365544  347.0775       18.97549 6.578112      -65.8  403.3329       43.86919 334.1298       21.04620 53.43948 2.949676 48.82855 1.544670 4.610931       3.329654 0.02 
1 1 1 7   26 4  o 87.18835 1.372651  1063.868       33.43717 25.91647      -173.9 1089.047       59.06678 1051.993       40.56221 88.01665 2.404222 86.66188 1.675262 1.354767       2.930322 0.12 
1 1 1 7   26 5  o 60.57112 1.532252  514.0922       25.90942 8.655188      25.3   0.000000       0.000000 514.0922       25.90942 ?        ?        60.57112 1.532252 ?              ?        0.03 
1 1 1 7   26 6  o 75.18694 1.397716  791.4487       29.36110 48.06076      0.5    932.0934       52.56387 727.6647       35.39823 81.40650 2.313439 72.04737 1.758541 9.359131       2.905936 0.19 
1 1 1 7   26 7  o 21.11714 1.574941  62.83398       9.225104 50.03314      77.6   51.95591       23.74832 64.76714       10.01131 18.67690 4.585427 21.42814 1.685794 -2.751244      4.885494 0.06 
1 1 1 7   26 8  o 31.00075 1.407840  134.9100       12.16190 38.39943      -165.8 131.5301       24.84034 135.9757       13.94800 30.35470 2.966844 31.09992 1.610736 -0.7452278     3.375890 0.07 
1 1 1 7   26 9  o 25.07883 1.431440  88.44208       9.988124 17.84455      -158.8 147.4833       22.18473 73.43161       11.18597 32.23620 2.482303 22.80079 1.769803 9.435410       3.048611 0.03 
1 1 1 7   26 10 o 64.41525 1.628675  582.8568       29.28771 40.17297      -118.9 638.4558       37.20973 492.3258       47.48117 67.33160 1.980153 58.84167 2.897096 8.489929       3.509156 0.17 
1 1 1 7   26 11 o 42.06750 1.283864  248.2987       15.07190 10.77526      37.9   240.6848       24.65544 252.8415       19.04466 41.25492 2.146458 42.39813 1.610669 -1.143208      2.683568 0.03 
1 1 1 7   26 12 o 67.39118 1.494485  637.8137       28.13879 8.787743      -37.4  689.7062       37.77109 573.0942       42.18175 69.92784 1.935157 63.58030 2.378799 6.347542       3.066516 0.04 
1 1 1 7   26 13 o 4.433681 1.809274  1.021251       3.540548 17.79363      -160.0 -15.42704      11.81937 2.642703       3.710959 5.629368 2.687551 5.077270 1.916113 0.5520978      3.300669 0.00 
1 1 1 7   26 14 o 7.722877 3.498881  -8.056481      16.26485 4.506334      -78.5  -6.834888      22.53355 -9.385207      23.50087 9.412700 4.203149 9.394320 4.235684 0.1837921E-01  5.967201 0.00 
1 1 1 7   26 15 o 42.59343 1.591991  256.2579       18.91164 22.44093      5.9    277.8307       22.96583 210.8135       33.33260 44.26408 1.861187 38.00201 3.168235 6.262070       3.674470 0.07 
1 1 1 7   26 16 f 36.90016 1.678455  193.0870       17.25878 22.52287      179.2  208.2176       20.45805 155.7369       32.14261 38.23431 1.921296 32.24965 3.630339 5.984661       4.107400 0.07 
1 1 1 7   26 17 o 39.64268 1.879050  224.1379       20.75268 20.59963      -17.9  247.6907       26.52287 186.9532       33.32587 41.47007 2.298140 35.36661 3.415128 6.103458       4.116375 0.07 
1 1 1 7   26 18 o 11.33140 3.270924  19.63128       10.92948 8.021646      -96.2  23.88495       11.42220 -26.50691      37.61818 12.44650 3.250071 10.51528 4.953336 1.931219       5.924399 0.01 
1 1 1 7   26 19 o 14.18377 3.068800  30.99642       11.80715 12.74455      174.6  46.46453       13.61763 -15.84984      23.69847 17.53246 2.879927 8.594085 4.010641 8.938371       4.937531 0.02 
1 1 1 7   26 20 o 19.69308 2.386288  57.38389       12.86194 20.48363      74.8   52.68917       16.81304 64.00781       19.97096 18.35243 3.404319 20.09308 3.693539 -1.740650      5.023108 0.03 
1 1 1 7   26 22 o 8.625756 4.003855  -11.25398      23.12463 17.96031      -20.9  0.000000       0.000000 -11.25398      23.12463 ?        ?        8.625756 4.003855 ?              ?        0.01 
1 1 1 7   26 23 o 8.344754 3.895329  -12.42082      22.37964 6.574868      -93.7  0.000000       0.000000 -12.42082      22.37964 ?        ?        8.344754 3.895329 ?              ?        0.00 
1 1 1 7   27 0  o 69.08610 1.527925  668.5026       29.49196 16.63227      -102.1 802.2734       57.81572 621.4519       34.28845 75.41373 2.748601 66.54514 1.846037 8.868599       3.310991 0.07 
1 1 1 7   27 1  o 67.59039 1.405161  639.6419       26.53517 37.48416      52.9   682.5339       55.02718 626.6459       30.28954 69.52095 2.839000 66.87512 1.621128 2.645828       3.269247 0.14 
1 1 1 7   27 2  o 42.13918 1.412691  248.9251       16.60847 22.34631      -126.1 267.1698       36.78313 244.2529       18.61395 43.38818 3.053862 41.72076 1.599857 1.667416       3.447552 0.05 
1 1 1 7   27 3  o 54.90619 1.370396  422.1283       21.02221 18.09096      -86.6  481.2495       45.68699 406.2488       23.67769 58.34023 2.811212 53.82031 1.576342 4.519920       3.223006 0.06 
1 1 1 7   27 4  o 7.443362 2.720006  6.323190       7.366177 29.10512      97.0   42.60585       26.70722 3.335825       7.663429 17.06579 5.162457 6.776008 2.697906 10.28978       5.824917 0.01 
1 1 1 7   27 5  o 16.57254 2.029090  39.16277       9.199334 15.08333      14.7   0.000000       0.000000 39.16277       9.199334 ?        ?        16.57254 2.029090 ?              ?        0.02 
1 1 1 7   27 6  o 5.177125 2.229537  -0.5354133     5.842607 21.68074      100.2  -31.09180      22.90116 1.591890       6.042564 7.749120 3.710761 5.754723 2.357780 1.994397       4.396461 0.01 
1 1 1 7   27 7  o 42.78363 1.455966  256.9731       17.37827 26.31027      -144.1 328.4718       63.61525 251.2071       18.06541 47.26582 4.887731 42.28919 1.531530 4.976631       5.122060 0.08 
1 1 1 7   27 8  o 18.89885 1.710874  50.58590       8.935916 45.75708      -151.4 57.13205       24.13790 49.54627       9.619362 19.46559 4.524553 18.67724 1.868471 0.7883492      4.895177 0.06 
1 1 1 7   27 9  o 22.51789 3.381716  74.08403       20.61859 30.51774      9.0    84.61714       22.67308 23.73782       49.56963 24.06859 3.471963 16.64578 6.778427 7.422810       7.615878 0.05 
1 1 1 7   27 10 o 52.97045 1.592013  394.7309       23.53411 48.53477      78.9   470.1288       34.14721 326.5162       32.47989 57.65892 2.123343 47.94329 2.432752 9.715637       3.229066 0.20 
1 1 1 7   27 11 o 27.87780 1.437035  109.4681       11.15497 12.78852      -95.5  119.0143       21.42774 105.9192       13.06494 28.78381 2.695880 27.37249 1.717021 1.411320       3.196236 0.03 
1 1 1 7   27 12 o 7.982387 2.270991  9.275112       5.305507 39.44323      26.7   0.5738145      15.44808 10.43869       5.649118 8.539796 3.650489 8.441253 2.322637 0.9854317E-01  4.326744 0.02 
1 1 1 7   27 13 o 7.798223 2.250729  8.847565       5.175266 20.60225      -109.5 9.837723       14.89583 8.711637       5.519073 9.818041 3.805339 7.780415 2.345323 2.037626       4.470027 0.01 
1 1 1 7   27 14 o 24.34428 1.483322  83.88100       10.04100 26.27293      -157.3 72.46008       16.47802 90.62646       12.66371 22.27743 2.702670 25.22984 1.808531 -2.952408      3.251955 0.06 
1 1 1 7   27 15 o 22.50986 1.551143  71.98479       9.695541 21.45612      44.9   55.60820       15.64823 82.18909       12.35223 19.31507 2.996784 23.97561 1.858519 -4.660540      3.526302 0.04 
1 1 1 7   27 16 o 14.76078 2.921654  32.91169       11.62233 21.85759      -119.0 39.62110       13.00621 6.320681       25.89260 16.20858 2.981917 11.12629 4.740213 5.082288       5.600130 0.03 
1 1 1 7   27 17 o 13.50445 3.198590  28.20173       11.88126 20.07949      72.1   29.43096       12.60469 18.40588       35.58261 13.76176 3.317380 13.42057 5.628841 0.3411942      6.533672 0.02 
1 1 1 7   27 18 o 20.27632 2.509885  60.98723       13.91519 6.174336      -26.2  63.26902       16.76900 55.94161       24.93599 20.39544 3.035162 18.10065 4.838037 2.294790       5.711288 0.01 
1 1 1 7   27 19 o 24.67272 2.086951  88.78768       14.25120 6.661695      -29.3  97.12836       19.04898 78.18498       21.47729 25.45022 2.721159 22.27369 3.571943 3.176533       4.490376 0.01 
1 1 1 7   27 20 o 11.12778 4.193950  17.91548       17.76504 2.961411      123.6  0.000000       0.000000 17.91548       17.76504 ?        ?        11.12778 4.193950 ?              ?        0.00 
1 1 1 7   27 21 o 11.07924 4.594785  14.01162       23.32125 7.860403      -144.4 0.000000       0.000000 14.01162       23.32125 ?        ?        11.07924 4.594785 ?              ?        0.01 
1 1 1 7   27 22 o 11.41250 4.700364  16.79981       24.17718 11.28726      43.1   0.000000       0.000000 16.79981       24.17718 ?        ?        11.41250 4.700364 ?              ?        0.01 
1 1 1 7   28 0  o 81.13105 1.437673  922.5614       32.58802 10.76605      38.5   1081.474       69.79528 878.2599       36.85154 87.36810 2.863184 79.11398 1.667215 8.254128       3.313220 0.06 
1 1 1 7   28 1  o 63.36064 1.479541  562.8369       26.19131 8.951127      -61.2  614.5479       50.83306 544.1474       30.56002 65.85616 2.768911 62.22906 1.759486 3.627098       3.280649 0.04 
1 1 1 7   28 2  o 28.85818 1.615457  117.2195       12.97293 10.74591      111.3  107.2308       27.08523 120.1931       14.77836 27.16781 3.661474 29.19370 1.820934 -2.025898      4.089277 0.02 
1 1 1 7   28 3  o 20.80314 1.780186  61.24192       10.24742 10.32470      175.0  68.73082       25.30050 59.77229       11.20789 21.45201 4.369906 20.51872 1.979622 0.9332867      4.797393 0.02 
1 1 1 7   28 4  o 29.47525 1.497353  122.2054       12.29044 17.06864      31.1   164.5415       31.74415 114.7400       13.33008 33.78005 3.410148 28.53255 1.679603 5.247498       3.801338 0.04 
1 1 1 7   28 5  o 21.08044 1.671526  62.82379       9.764189 21.65812      -119.6 112.8454       28.70918 56.28082       10.38316 27.77484 3.799095 19.91080 1.889109 7.864035       4.242859 0.04 
1 1 1 7   28 6  o 59.97137 1.374158  504.5421       23.02456 29.76778      172.0  688.4540       55.61353 466.4978       25.29415 69.50896 2.869882 57.60741 1.573032 11.90154       3.272713 0.14 
1 1 1 7   28 7  o 29.43754 1.459057  121.9706       11.96269 19.10828      -35.8  120.8853       30.99114 122.1606       12.96773 28.63365 3.981473 29.44112 1.582331 -0.8074627     4.284379 0.05 
1 1 1 7   28 8  o 28.46625 1.501948  114.1781       11.90300 14.15975      25.3   124.8515       29.68514 112.1333       12.99328 29.15960 3.728955 28.18310 1.657451 0.9765015      4.080717 0.03 
1 1 1 7   28 9  o 12.98372 2.210635  24.51986       7.732049 29.08453      -6.9   75.09019       45.16113 22.99273       7.847927 21.59892 6.746285 12.53944 2.325706 9.059483       7.135914 0.03 
1 1 1 7   28 10 f 31.74908 1.440411  142.0431       12.74370 46.54607      155.4  149.9502       26.09506 139.5667       14.60355 32.19612 2.933146 31.42383 1.669359 0.7722855      3.374923 0.12 
1 1 1 7   28 11 o 34.86508 1.490042  171.5215       14.48096 23.84292      -62.5  164.7133       33.66049 173.0677       16.04129 33.33727 3.674826 34.98392 1.645808 -1.646660      4.026540 0.08 
1 1 1 7   28 12 o 21.98606 1.585944  68.59158       9.676487 8.837649      -122.9 83.79256       19.38174 63.54461       11.16792 23.88586 2.968138 21.08087 1.917100 2.804998       3.533428 0.02 
1 1 1 7   28 13 o 47.73759 1.350329  321.4773       17.99179 21.26328      79.7   307.0345       27.06561 332.9125       24.08319 46.33495 2.096160 48.40541 1.783827 -2.070461      2.752439 0.10 
1 1 1 7   28 14 o 20.57263 1.660309  60.42695       9.462101 14.62233      114.5  47.61924       16.57946 66.61368       11.52299 17.59872 3.495199 21.52559 1.936701 -3.926865      3.995901 0.03 
1 1 1 7   28 15 o 19.94695 1.702583  57.00084       9.397835 6.869711      64.4   38.50232       16.05299 66.64651       11.59188 15.63817 3.727186 21.49969 1.951014 -5.861527      4.206943 0.01 
1 1 1 7   28 16 o 19.30085 2.512309  55.22570       13.22633 6.651193      76.4   72.04452       15.73429 14.71719       24.41869 22.03579 2.606061 11.67312 4.756017 10.36267       5.423214 0.01 
1 1 1 7   28 17 o 22.37395 1.561685  71.68528       9.700894 27.95195      -117.9 60.48288       15.95924 78.24999       12.21700 19.92251 2.956763 23.24851 1.897356 -3.325998      3.513176 0.06 
1 1 1 7   28 18 o 12.05129 3.919748  23.31668       15.12284 8.181406      -158.2 28.07288       24.15236 20.24947       19.39552 13.19440 4.906989 11.69822 4.387890 1.496181       6.582713 0.01 
1 1 1 7   28 19 o 9.682424 3.974888  9.499329       17.21710 2.791686      95.3   0.000000       0.000000 9.499329       17.21710 ?        ?        9.682424 3.974888 ?              ?        0.00 
1 1 1 7   28 20 f 10.67307 4.171346  15.74439       18.01696 13.43050      64.3   0.000000       0.000000 15.74439       18.01696 ?        ?        10.67307 4.171346 ?              ?        0.01 
1 1 1 7   28 21 o 24.22628 4.259043  100.7186       27.77590 9.960450      -106.7 0.000000       0.000000 100.7186       27.77590 ?        ?        24.22628 4.259043 ?              ?        0.02 
1 1 1 7   29 0  o 9.357093 3.075200  12.02660       9.296915 34.85069      96.7   6.710756       18.92871 13.71664       10.67295 10.26415 4.185343 9.987517 3.295529 0.2766314      5.327064 0.03 
1 1 1 7   29 1  o 42.32497 1.406880  251.6931       16.61348 23.21530      -91.0  273.8539       34.10001 244.7958       19.02399 43.78740 2.802074 41.69811 1.636131 2.089287       3.244772 0.09 
1 1 1 7   29 2  o 46.48517 1.386994  303.5345       17.99342 19.26687      -32.5  351.7704       37.91541 289.5133       20.44198 49.65899 2.743456 45.35300 1.615849 4.305984       3.183947 0.08 
1 1 1 7   29 3  o 26.18817 1.591686  96.76736       11.59092 14.73648      108.4  96.99467       27.25489 96.71717       12.80676 25.59263 3.937733 26.15197 1.763070 -0.5593357     4.314412 0.03 
1 1 1 7   29 4  f 27.84760 1.588151  109.3998       12.30512 11.81005      -49.1  122.2603       29.08131 106.5951       13.58077 28.86145 3.690844 27.45264 1.780236 1.408804       4.097752 0.03 
1 1 1 7   29 5  o 36.25393 1.404939  184.8913       14.20367 19.58925      139.1  273.2809       35.45542 167.9943       15.50195 43.62054 2.926175 34.51648 1.611945 9.104065       3.340788 0.07 
1 1 1 7   29 6  o 32.82290 3.587626  157.8766       32.36476 32.44502      5.7    157.8766       32.36476 0.000000       0.000000 32.82290 3.587626 ?        ?        ?              ?        0.10 
1 1 1 7   29 7  o 29.73362 1.472623  124.6642       12.19542 7.695101      -132.4 154.5536       32.13654 119.6356       13.18144 32.41391 3.609774 29.09597 1.628000 3.317932       3.959905 0.02 
1 1 1 7   29 8  o 16.88893 1.873871  40.81275       8.693412 41.62500      80.9   64.56763       26.83774 38.02802       9.188848 20.32252 4.803184 16.25213 2.070626 4.070391       5.230494 0.06 
1 1 1 7   29 9  f 10.55661 2.475526  16.56350       7.174024 31.72812      -113.2 -8.956587      24.09117 19.04674       7.514959 9.498742 4.285133 11.33526 2.444871 -1.836520      4.933534 0.03 
1 1 1 7   29 10 o 21.58897 1.799061  66.47835       10.75293 22.10020      -27.2  54.00688       41.12815 67.39339       11.14042 18.30254 6.458733 21.72452 1.853117 -3.421988      6.719321 0.05 
1 1 1 7   29 11 o 5.398541 2.269540  0.7328477      5.805627 2.854251      -125.6 12.92632       17.58011 -0.7597168     6.150697 10.70552 4.138162 5.221729 2.268099 5.483789       4.718968 0.00 
1 1 1 7   29 12 o 20.09552 1.716521  57.77507       9.545196 8.663699      102.4  39.23827       18.15745 64.85397       11.22072 15.71982 4.094268 21.24146 1.911123 -5.521643      4.518343 0.02 
1 1 1 7   29 13 o 41.18181 2.959569  251.3001       33.82509 7.420904      4.9    0.000000       0.000000 251.3001       33.82509 ?        ?        41.18181 2.959569 ?              ?        0.03 
1 1 1 7   29 14 o 18.92330 6.432392  67.26034       40.62681 25.05319      125.1  0.000000       0.000000 67.26034       40.62681 ?        ?        18.92330 6.432392 ?              ?        0.05 
1 1 1 7   29 15 o 14.46930 2.149047  30.92422       8.424198 17.34061      -39.7  1.345841       15.28771 43.82212       10.09519 8.319437 3.594755 17.27596 2.137038 -8.956526      4.182008 0.03 
1 1 1 7   29 16 o 28.74797 2.341722  121.9755       18.64569 25.81710      -153.3 121.9755       18.64569 0.000000       0.000000 28.74797 2.341722 ?        ?        ?              ?        0.08 
1 1 1 7   29 17 f 16.01603 3.483884  41.34584       15.14477 13.18999      164.0  72.20651       24.46786 22.17961       19.28243 20.58576 4.388379 11.92518 4.393644 8.660576       6.209829 0.02 
1 1 1 7   29 18 o 11.54988 2.990303  21.21345       9.724411 10.95327      -28.6  0.000000       0.000000 21.21345       9.724411 ?        ?        11.54988 2.990303 ?              ?        0.01 
1 1 1 7   29 19 o 10.90243 4.153610  17.88340       17.53716 6.812893      139.2  0.000000       0.000000 17.88340       17.53716 ?        ?        10.90243 4.153610 ?              ?        0.01 
1 1 1 7   30 0  o 26.20918 1.631029  97.12885       11.88416 20.20159      -56.2  122.9860       24.08093 88.80373       13.66402 29.11914 3.002965 24.98507 1.973448 4.134073       3.593369 0.06 
1 1 1 7   30 1  o 16.18947 2.474948  38.12928       10.83966 9.076266      -107.6 0.000000       0.000000 38.12928       10.83966 ?        ?        16.18947 2.474948 ?              ?        0.02 
1 1 1 7   30 2  o 10.29942 2.858224  15.67542       8.514188 8.791986      -84.6  24.90275       19.58277 13.52456       9.454568 13.22582 4.466079 9.744855 3.092638 3.480965       5.432336 0.01 
1 1 1 7   30 3  o 48.76799 1.569370  335.3621       21.35528 16.89214      96.2   0.000000       0.000000 335.3621       21.35528 ?        ?        48.76799 1.569370 ?              ?        0.09 
1 1 1 7   30 4  o 14.25877 2.189520  29.51733       8.444139 11.73561      49.5   12.76457       21.28482 32.64650       9.199018 11.43406 4.514174 14.99181 2.266941 -3.557745      5.051414 0.02 
1 1 1 7   30 5  o 5.067022 2.295656  -3.805648      7.001925 15.77133      -79.1  3.263711       21.33295 -4.659173      7.412575 10.18332 4.319186 5.114318 2.334536 5.068999       4.909728 0.01 
1 1 1 7   30 6  o 17.18814 1.900808  42.36240       8.975710 10.97708      1.5    72.56936       25.21373 37.97892       9.604911 21.67005 4.316227 16.19653 2.177692 5.473520       4.834476 0.02 
1 1 1 7   30 7  o 20.51212 1.683353  59.90371       9.562291 4.085305      -48.9  94.55024       26.42259 54.68217       10.25757 24.93437 3.922247 19.53949 1.903058 5.394876       4.359547 0.01 
1 1 1 7   30 8  o 21.11676 1.729392  63.60358       10.11378 6.074402      -100.8 79.00512       27.74409 61.24323       10.86116 22.33731 4.598889 20.67403 1.901645 1.663275       4.976548 0.01 
1 1 1 7   30 9  o 28.13746 1.636839  112.5764       12.81217 18.99840      -142.8 166.8904       32.29210 102.4291       13.95778 33.30700 3.523525 26.75972 1.878853 6.547279       3.993158 0.06 
1 1 1 7   30 10 o 18.63121 2.000948  50.20275       10.25265 23.81893      84.6   104.3471       27.05865 41.12620       11.07873 25.97828 3.843951 16.69819 2.447325 9.280092       4.556903 0.05 
1 1 1 7   30 11 o 8.287900 2.792700  9.627927       7.657216 2.405789      45.8   41.93745       22.13766 5.237075       8.160953 15.92956 4.671727 7.230730 2.812713 8.698835       5.453108 0.00 
1 1 1 7   30 12 o 8.460226 2.843689  10.15526       7.939578 7.405008      112.0  -25.53296      23.52868 14.74117       8.434280 7.894121 3.775085 9.855763 2.881720 -1.961643      4.749271 0.01 
1 1 1 7   30 13 o 13.35550 3.901965  28.89388       15.46889 9.995435      -66.1  30.13416       17.11365 23.35588       36.16249 13.57625 4.137808 13.59682 5.686700 -0.2057552E-01 7.032782 0.01 
1 1 1 7   30 14 o 18.56244 1.940838  50.28253       9.916914 8.325186      -13.3  14.88178       17.38880 67.34656       12.07269 10.62777 4.113564 21.46469 2.037515 -10.83692      4.590520 0.02 
1 1 1 7   30 15 o 8.256833 2.819129  9.821475       7.804980 5.698133      -156.5 -5.914536      14.44590 16.30876       9.275315 7.147574 3.261269 10.20996 3.031747 -3.062382      4.452793 0.00 
1 1 1 7   30 16 o 12.25285 2.883008  23.69131       9.703700 14.97945      146.2  30.97566       22.30130 21.99009       10.77742 13.32777 4.750801 11.68935 3.204825 1.638425       5.730707 0.02 
1 1 1 7   30 17 o 12.08914 3.368037  23.99300       11.79720 5.094342      77.8   0.000000       0.000000 23.99300       11.79720 ?        ?        12.08914 3.368037 ?              ?        0.01 
1 1 1 7   30 18 f 9.111783 3.169688  12.56295       9.882823 7.893256      47.6   0.000000       0.000000 12.56295       9.882823 ?        ?        9.111783 3.169688 ?              ?        0.01 
1 1 1 7   31 0  o 14.58321 2.387396  31.16482       9.390937 21.08201      -43.6  59.79333       18.89030 21.76708       10.82309 19.91243 3.524450 12.00925 3.177098 7.903177       4.745071 0.03 
1 1 1 7   31 1  o 23.05634 1.735670  75.64674       11.09859 20.34203      -147.8 86.94955       22.86908 72.16447       12.69365 24.10305 3.498067 22.43567 2.047598 1.667379       4.053286 0.05 
1 1 1 7   31 2  o 18.16110 2.019401  47.46615       10.07344 16.47283      145.2  41.00169       21.81669 49.21779       11.35649 16.12321 4.611105 18.43317 2.251820 -2.309959      5.131567 0.04 
1 1 1 7   31 3  o 19.43988 6.593510  64.12840       42.68520 6.169914      -144.8 0.000000       0.000000 64.12840       42.68520 ?        ?        19.43988 6.593510 ?              ?        0.01 
1 1 1 7   31 4  o 34.33353 1.440979  166.6610       13.79178 14.83477      -47.0  191.9269       30.90784 160.3795       15.41116 36.10010 3.094242 33.61797 1.645792 2.482136       3.504706 0.06 
1 1 1 7   31 5  o 16.31808 2.015786  38.52834       8.995002 8.270329      -10.5  50.60758       22.12798 36.13724       9.845116 17.79739 4.459661 15.71124 2.311907 2.086153       5.023295 0.02 
1 1 1 7   31 6  o 9.572066 2.718235  13.70321       7.607995 14.53255      -165.3 31.41489       21.86463 11.26335       8.115110 14.19336 4.718102 8.861445 2.870543 5.331911       5.522727 0.02 
1 1 1 7   31 7  o 28.44999 1.618690  115.2558       12.81330 5.091347      -136.1 114.2967       29.11267 115.4863       14.26974 27.11764 3.959279 28.41260 1.806968 -1.294962      4.352128 0.02 
1 1 1 7   31 8  o 37.67836 1.492171  201.6324       15.67696 28.48597      34.2   253.2289       36.49599 189.9579       17.36017 41.06062 3.206746 36.47648 1.708198 4.584141       3.633340 0.13 
1 1 1 7   31 9  o 8.880822 3.015165  11.19360       8.926394 15.67583      138.3  -11.09547      23.78664 14.84700       9.630209 8.967306 4.126166 9.940693 3.116836 -0.9733868     5.171065 0.02 
1 1 1 7   31 10 o 19.82667 2.125259  57.44463       11.58911 15.09892      -19.5  50.66487       25.87875 59.14536       12.96144 17.06683 5.063138 20.01988 2.362758 -2.953053      5.587307 0.04 
1 1 1 7   31 11 o 23.23318 2.856848  81.64204       18.15415 9.750230      24.2   82.34713       27.40403 81.09061       24.23479 22.09214 4.589933 22.36219 4.027033 -0.2700481     6.106102 0.03 
1 1 1 7   31 12 o 16.17090 2.421543  39.26926       10.60433 11.97974      -119.9 62.63882       23.02832 32.98008       11.94632 19.19556 4.389601 14.51236 3.043705 4.683196       5.341604 0.02 
1 1 1 7   31 13 o 13.50416 2.851303  28.50270       10.41965 9.427589      -143.3 12.87342       21.79819 33.13144       11.86266 10.73902 4.446913 14.49709 3.026687 -3.758067      5.379207 0.02 
1 1 1 7   31 14 o 23.71018 3.530878  90.70086       22.67748 13.61555      32.8   0.000000       0.000000 90.70086       22.67748 ?        ?        23.71018 3.530878 ?              ?        0.04 
1 1 1 7   31 15 o 15.26750 2.592460  35.98827       10.66328 13.22584      -170.8 21.73261       22.48920 40.12272       12.11126 11.76696 4.641829 16.01273 2.809570 -4.245770      5.425889 0.03 
1 1 1 7   31 16 o 15.04313 2.578419  35.07230       10.44707 7.980291      100.4  23.08851       22.63246 38.31707       11.77679 11.86739 4.664180 15.60457 2.804322 -3.737185      5.442316 0.01 
1 1 1 7   31 17 f 11.55375 4.294034  22.74885       18.48955 20.47503      42.3   0.000000       0.000000 22.74885       18.48955 ?        ?        11.55375 4.294034 ?              ?        0.03 
1 1 1 7   31 18 o 12.06363 5.069319  23.96699       28.94514 2.173505      -153.2 0.000000       0.000000 23.96699       28.94514 ?        ?        12.06363 5.069319 ?              ?        0.00 
1 1 1 7   32 0  o 30.62500 1.595059  133.3905       13.60079 25.14274      179.9  145.2342       25.35289 128.6047       16.11609 31.31933 2.931434 29.94314 1.936813 1.376192       3.513481 0.10 
1 1 1 7   32 1  o 38.84454 2.518862  219.8646       27.18924 23.40606      119.8  244.2532       31.62938 150.8297       53.21473 40.75904 2.794419 28.66711 6.755572 12.09193       7.310713 0.12 
1 1 1 7   32 2  f 20.59454 2.237398  61.78288       12.66714 12.75031      -4.8   0.000000       0.000000 61.78288       12.66714 ?        ?        20.59454 2.237398 ?              ?        0.04 
1 1 1 7   32 3  o 26.72068 1.656583  101.9325       12.30638 15.91351      -96.3  150.0467       27.12453 89.46142       13.80948 31.64777 3.107700 24.90190 2.001729 6.745874       3.696582 0.06 
1 1 1 7   32 4  o 12.27291 2.725089  22.91269       9.100654 12.94750      -21.5  18.03922       22.62300 23.85361       9.940429 11.94575 4.672633 12.47419 2.906355 -0.5284433     5.502763 0.02 
1 1 1 7   32 5  o 18.26357 2.204088  48.89458       11.01955 19.69836      125.4  0.000000       0.000000 48.89458       11.01955 ?        ?        18.26357 2.204088 ?              ?        0.05 
1 1 1 7   32 6  o 21.19150 1.880637  64.93918       11.01917 4.713093      -105.6 50.18744       23.24110 69.21688       12.51527 17.18958 4.703617 21.80279 2.079721 -4.613214      5.142883 0.01 
1 1 1 7   32 7  o 18.58110 2.073291  50.48229       10.58004 4.331141      -22.7  57.13882       25.39553 49.08432       11.63812 18.16185 4.894816 18.20964 2.341694 -0.4779053E-01 5.426118 0.01 
1 1 1 7   32 8  o 15.25065 2.532954  35.07502       10.41416 4.668818      127.4  92.23948       27.40295 25.42510       11.25890 23.61936 4.311397 12.70133 3.180218 10.91803       5.357418 0.01 
1 1 1 7   32 9  o 25.73979 1.909282  96.22043       13.63272 7.760085      -87.2  116.5502       28.73488 90.31536       15.48657 26.80244 3.956056 24.74293 2.265345 2.059513       4.558746 0.03 
1 1 1 7   32 10 o 27.08324 3.234136  114.5738       23.98892 12.27459      66.4   141.2238       29.46674 62.19958       41.30876 29.71229 3.624579 17.15895 6.410280 12.55334       7.364052 0.05 
1 1 1 7   32 11 o 13.38092 2.936757  28.29179       10.67713 1.190753      -73.1  19.06664       21.43231 31.33710       12.31397 11.45543 4.527544 13.95025 3.224057 -2.494823      5.558165 0.00 
1 1 1 7   32 12 o 23.47134 1.977123  81.06004       12.84486 7.524573      -140.0 93.28983       25.34837 76.83472       14.89945 23.52065 4.000458 22.58368 2.397984 0.9369698      4.664118 0.02 
1 1 1 7   32 13 o 6.030955 2.722076  -3.152873      9.735437 4.634839      2.8    -21.14060      19.52505 2.798815       11.23115 7.015658 3.376848 7.353780 3.127065 -0.3381219     4.602352 0.00 
1 1 1 7   32 14 o 10.14461 3.250569  16.68378       10.42489 4.947495      166.1  24.00518       21.03781 14.30088       12.00208 11.85427 4.541180 9.642280 3.479397 2.211991       5.720884 0.01 
1 1 1 7   32 15 f 10.30304 3.224643  17.40867       10.31263 1.275159      -103.0 18.01439       21.23907 17.22181       11.79653 10.93718 4.443229 10.25865 3.466297 0.6785316      5.635379 0.00 
1 1 1 7   32 16 o 8.429748 3.727706  2.378809       17.29348 23.66668      25.4   0.000000       0.000000 2.378809       17.29348 ?        ?        8.429748 3.727706 ?              ?        0.02 
1 1 1 7   33 0  o 18.89698 3.831619  57.63535       19.53641 16.06969      -23.7  57.63535       19.53641 0.000000       0.000000 18.89698 3.831619 ?        ?        ?              ?        0.05 
1 1 1 7   33 1  o 10.36055 3.124581  16.58980       9.794204 15.31164      134.3  22.45831       18.31452 14.23925       11.59088 12.05622 4.304415 9.875836 3.432852 2.180387       5.505676 0.02 
1 1 1 7   33 2  o 22.29376 1.909483  72.14846       11.77908 8.065885      53.7   112.9790       23.64391 58.66934       13.58493 27.10936 3.182203 19.81555 2.510036 7.293806       4.052987 0.03 
1 1 1 7   33 3  o 13.68021 2.680252  28.63798       9.877666 8.514234      -128.5 37.54510       19.20564 25.43455       11.51775 14.89920 4.346325 12.66934 3.241118 2.229863       5.421751 0.02 
1 1 1 7   33 4  o 4.681076 2.235672  -10.11590      8.195405 1.522053      126.2  -19.44095      17.12659 -7.346504      9.333356 6.705716 3.210547 5.428799 2.527955 1.276917       4.086339 0.00 
1 1 1 7   33 5  o 6.789000 2.823580  2.672672       8.842504 10.44461      18.7   -1.738991      19.98718 3.746278       9.859912 8.864035 3.958320 7.279504 3.000276 1.584530       4.966886 0.01 
1 1 1 7   33 6  o 5.941059 2.702414  -4.494914      9.822578 2.630413      -85.9  0.000000       0.000000 -4.494914      9.822578 ?        ?        5.941059 2.702414 ?              ?        0.00 
1 1 1 7   33 7  o 32.32195 1.792805  151.4648       16.12637 6.675995      146.5  0.000000       0.000000 151.4648       16.12637 ?        ?        32.32195 1.792805 ?              ?        0.03 
1 1 1 7   33 8  o 21.73797 2.554622  71.72843       15.21937 11.85291      -70.3  96.57454       26.04634 58.84724       18.75407 23.97513 4.031343 18.88531 3.686706 5.089828       5.462923 0.04 
1 1 1 7   33 9  o 6.909050 2.950624  1.828542       10.07549 10.20440      -8.0   3.974127       21.16677 1.199970       11.45668 9.450087 4.153626 7.176720 3.106460 2.273366       5.186781 0.01 
1 1 1 7   33 10 o 17.92134 2.422738  48.95819       11.82034 15.39212      168.7  37.12495       23.38979 53.01685       13.69828 13.99898 4.875888 18.45549 2.739640 -4.456509      5.592845 0.04 
1 1 1 7   33 11 o 5.151155 2.485769  -14.23423      10.74299 16.53389      -81.6  -34.52774      19.67188 -5.609926      12.82417 6.269287 3.095468 6.617097 3.039224 -0.3478098     4.338065 0.01 
1 1 1 7   33 12 o 19.08949 2.384336  55.79884       12.44012 7.239250      86.8   63.95652       24.34511 52.91605       14.47222 18.24853 4.734831 18.18168 2.950000 0.6685066E-01  5.578631 0.02 
1 1 1 7   33 13 o 20.36100 2.213596  62.81706       12.38995 6.417058      135.2  58.22736       25.06408 64.30131       14.25323 16.98167 4.968354 20.34102 2.564923 -3.359352      5.591366 0.02 
1 1 1 7   33 14 o 6.699835 2.924029  0.8323538      10.32603 8.670073      -55.9  21.57984       20.66336 -6.073389      11.92130 11.20163 4.439770 6.244859 2.890378 4.956767       5.297721 0.01 
1 1 1 7   33 15 f 9.596383 3.586372  14.58220       12.93243 12.75436      38.9   0.000000       0.000000 14.58220       12.93243 ?        ?        9.596383 3.586372 ?              ?        0.02 
1 1 1 7   34 0  o 11.68078 3.070075  21.85110       10.14873 20.67532      110.9  27.59545       16.87340 18.59518       12.70336 12.73020 4.140393 10.79097 3.596544 1.939227       5.484340 0.04 
1 1 1 7   34 1  o 8.114981 3.262187  6.715518       11.31476 15.54403      -20.3  0.000000       0.000000 6.715518       11.31476 ?        ?        8.114981 3.262187 ?              ?        0.02 
1 1 1 7   34 2  o 6.646119 2.850559  1.152365       9.477719 15.31693      -104.9 16.03783       17.83416 -4.706275      11.18845 10.64337 4.152908 6.316679 2.877511 4.326689       5.052396 0.01 
1 1 1 7   34 3  o 12.27356 3.095086  24.29526       10.60975 15.71397      142.9  41.57460       19.46375 16.99037       12.65522 15.27986 4.350632 10.38241 3.588159 4.897445       5.639405 0.03 
1 1 1 7   34 4  o 15.03819 2.553375  34.85150       10.34479 16.09824      -28.5  42.01384       19.35818 31.98857       12.23890 15.33153 4.329902 14.04416 3.191825 1.287370       5.379200 0.04 
1 1 1 7   34 5  o 27.55777 1.784826  110.8476       13.66811 3.697130      -27.1  115.7672       27.35151 109.2101       15.77963 26.27611 3.839027 27.13330 2.097816 -0.8571835     4.374810 0.02 
1 1 1 7   34 6  o 31.33290 1.689410  142.8001       14.73457 20.92327      158.3  149.0346       29.72453 140.7691       16.96570 30.01106 3.617962 30.88531 1.976488 -0.8742580     4.122639 0.11 
1 1 1 7   34 7  o 7.795191 3.571919  -4.939020      17.57292 11.34101      -12.0  -6.808152      20.67921 -0.8133498E-01 33.33717 8.232651 3.809144 10.46737 4.840767 -2.234724      6.159757 0.01 
1 1 1 7   34 8  o 16.25097 2.673798  41.45347       11.71816 13.68818      -158.1 46.13884       24.64529 40.08481       13.32017 15.12568 5.008517 15.64968 3.155504 -0.5240002     5.919666 0.04 
1 1 1 7   34 9  o 5.584069 2.675040  -13.17110      11.92665 8.427181      103.1  0.000000       0.000000 -13.17110      11.92665 ?        ?        5.584069 2.675040 ?              ?        0.01 
1 1 1 7   34 10 o 7.445638 3.105159  4.727429       10.73653 17.17161      -8.6   5.379681       20.97998 4.496003       12.49692 9.260166 4.099854 7.772227 3.301546 1.487939       5.263935 0.02 
1 1 1 7   34 11 o 9.965891 3.363868  16.55476       11.10960 10.26474      -127.7 16.96977       21.49497 16.40349       12.97733 10.58483 4.402301 9.976868 3.615555 0.6079626      5.696709 0.02 
1 1 1 7   34 12 o 6.938990 3.013319  1.757743       10.85142 11.37811      45.9   4.061975       21.76508 0.9955026      12.51823 9.128280 4.099322 7.218653 3.182737 1.909626       5.189823 0.01 
1 1 1 7   34 13 o 10.20374 3.474964  17.89170       11.85756 13.37138      -154.7 8.406588       21.05605 22.29666       14.34916 9.428761 4.143551 11.11676 3.821647 -1.687999      5.636843 0.02 
1 1 1 7   35 0  o 6.206024 2.879518  -6.775750      11.94238 11.98399      -125.2 0.000000       0.000000 -6.775750      11.94238 ?        ?        6.206024 2.879518 ?              ?        0.01 
1 1 1 7   35 1  o 18.23347 2.268172  50.66191       11.30554 11.77813      -38.1  52.11626       20.07631 49.98656       13.68097 16.82436 4.265773 17.69454 2.865264 -0.8701839     5.138731 0.04 
1 1 1 7   35 2  o 6.913898 2.905054  3.249881       9.504335 10.76189      66.3   30.99476       17.76553 -7.875128      11.24960 12.91769 4.251302 5.875440 2.748896 7.042247       5.062608 0.01 
1 1 1 7   35 3  o 25.09681 1.871088  93.27409       13.02528 12.66112      86.8   127.4165       26.13908 81.99566       15.02338 27.60040 3.465955 23.14558 2.356018 4.454821       4.190903 0.06 
1 1 1 7   35 4  o 24.14747 1.982530  87.04409       13.25758 5.773242      171.3  103.5641       24.51592 80.21635       15.76092 24.58863 3.681760 22.73495 2.523755 1.853680       4.463708 0.03 
1 1 1 7   35 5  o 19.95396 3.690484  68.86725       19.81659 16.28008      -107.2 105.7794       24.30599 -4.310238      34.22294 24.91858 3.595078 10.02352 4.722561 14.89506       5.935248 0.06 
1 1 1 7   35 6  o 6.703814 2.907254  1.393017       10.07293 8.239375      60.3   15.01804       19.38826 -3.644318      11.78883 10.15825 4.198984 6.468255 2.949315 3.689995       5.131269 0.01 
1 1 1 7   35 7  o 18.30128 2.390106  52.05359       11.92934 3.022363      168.6  96.51725       25.00576 38.95242       13.57352 23.12751 4.015491 15.11520 3.306374 8.012316       5.201564 0.01 
1 1 1 7   35 8  o 18.36827 2.421820  52.69081       12.12605 13.39367      -32.0  52.88015       23.99186 52.62585       14.05313 15.75332 4.916660 17.96988 2.897624 -2.216565      5.706994 0.04 
1 1 1 7   35 9  o 8.429321 3.255459  10.20808       10.87308 7.948662      155.5  0.4380897E-01  20.51882 14.17660       12.82119 8.516215 3.886145 9.409295 3.559206 -0.8930798     5.269731 0.01 
1 1 1 7   35 10 o 7.116649 3.062296  3.043519       11.00508 8.515126      -51.5  17.25241       20.74158 -2.523795      12.98328 10.31980 4.310771 6.824021 3.105171 3.495782       5.312706 0.01 
1 1 1 7   35 11 f 6.322781 2.948282  -6.539314      12.76461 5.967956      156.7  0.000000       0.000000 -6.539314      12.76461 ?        ?        6.322781 2.948282 ?              ?        0.01 
1 1 1 7   35 12 f 7.806562 3.205627  7.055666       11.20161 3.268000      155.6  3.422218       20.94263 8.511703       13.25739 8.781895 3.975307 8.361222 3.465655 0.4206724      5.273881 0.00 
1 1 1 7   36 0  o 7.742656 3.135777  7.159420       10.54104 17.83560      13.0   56.06938       20.11811 -11.34908      12.37583 17.04158 4.242080 5.783335 2.758018 11.25825       5.059833 0.03 
1 1 1 7   36 1  o 17.69378 2.404420  49.16535       11.57890 2.490739      169.8  95.88704       23.75818 34.61074       13.26033 23.08223 3.817360 14.01567 3.417579 9.066559       5.123679 0.01 
1 1 1 7   36 2  o 6.902835 3.009948  1.832341       10.92093 8.348513      167.2  0.000000       0.000000 1.832341       10.92093 ?        ?        6.902835 3.009948 ?              ?        0.01 
1 1 1 7   36 3  o 15.59337 2.739502  39.64118       11.49969 11.47133      76.6   66.89749       23.01885 30.57622       13.27496 18.21537 4.539536 12.99939 3.553945 5.215981       5.765233 0.04 
1 1 1 7   36 4  o 20.46121 2.163577  64.44955       12.18130 15.66095      -116.8 104.4999       25.05574 52.05331       13.93957 23.92671 3.880967 17.73574 2.914256 6.190966       4.853328 0.07 
1 1 1 7   36 5  o 5.969170 2.710750  -2.577673      9.833122 5.952338      -25.1  -10.91405      19.53560 0.2510644      11.37979 7.371726 3.501180 6.759976 3.004739 0.6117496      4.613752 0.01 
1 1 1 7   36 6  o 4.390191 2.172661  -19.44169      9.892388 7.201104      85.7   -5.097043      18.15356 -25.50040      11.79796 7.569148 3.524945 4.614597 2.298649 2.954551       4.208210 0.00 
1 1 1 7   36 7  o 7.448818 3.070039  6.145449       10.32369 5.916369      -18.7  13.04530       19.38299 3.412951       12.19779 9.555895 4.087058 7.356093 3.194618 2.199801       5.187449 0.01 
1 1 1 7   36 8  o 6.150987 2.785422  -1.930981      10.29346 4.257143      109.7  7.931067       18.94280 -6.063221      12.26178 8.877345 3.914574 6.190045 2.887464 2.687300       4.864292 0.00 
1 1 1 7   36 9  o 10.21478 3.418000  18.77385       11.47159 2.765579      -120.4 53.05202       21.81877 5.678294       13.48601 15.63596 4.651625 7.875476 3.389395 7.760481       5.755485 0.01 
1 1 1 7   37 0  o 13.11605 3.010720  29.92106       10.79895 13.49257      106.4  61.66486       21.19679 18.79386       12.54971 17.15975 4.400596 10.05763 3.566025 7.102113       5.664078 0.04 
1 1 1 7   37 1  o 9.185111 3.248181  14.73043       10.40657 7.059914      -144.5 17.05953       19.84312 13.84681       12.22223 9.863768 4.173835 9.032095 3.461012 0.8316727      5.422131 0.01 
1 1 1 7   37 2  o 8.958750 3.804076  11.55973       16.57968 9.388089      -38.9  1.391231       19.36015 39.53120       32.10983 8.154270 3.741177 12.10991 5.221039 -3.955640      6.423057 0.02 
1 1 1 7   37 3  o 6.534981 2.845930  2.062873       9.736806 8.658419      -65.5  12.35780       19.10619 -1.548768      11.31657 9.236153 4.004727 6.404019 2.908155 2.832134       4.949263 0.01 
1 1 1 7   37 4  o 6.244748 2.865787  -2.904098      11.36945 2.882565      42.4   0.000000       0.000000 -2.904098      11.36945 ?        ?        6.244748 2.865787 ?              ?        0.00 
1 1 1 7   37 5  o 14.67285 2.920390  36.93577       11.55085 7.957273      134.5  77.68741       23.53732 24.00808       13.25699 19.21137 4.469604 11.11547 3.673087 8.095901       5.785233 0.03 
1 1 1 7   37 6  o 7.303144 3.062443  5.760862       10.52925 5.834409      -54.3  11.34947       20.25993 3.692831       12.32437 9.173624 4.046671 7.296104 3.189150 1.877520       5.152302 0.01 
1 1 1 7   37 7  o 13.26902 3.150373  31.30672       11.50379 4.520735      61.3   -5.834195      22.29391 44.78460       13.42983 7.935582 3.760583 15.99915 3.116529 -8.063564      4.884131 0.01 
1 1 1 7   38 0  o 10.01318 4.241076  21.57984       20.51995 4.834343      -125.4 21.57984       20.51995 0.000000       0.000000 10.01318 4.241076 ?        ?        ?              ?        0.01 
1 1 1 7   38 1  o 19.29706 3.101747  66.34747       16.15621 3.477655      -89.0  100.9860       23.84361 36.94387       21.96811 22.47568 3.940664 12.00199 4.629447 10.47369       6.079525 0.02 
1 1 1 7   38 2  o 13.79049 3.018825  33.92627       11.30791 2.480169      112.8  50.49300       22.13412 28.07523       13.15408 14.17851 4.747842 11.83209 3.631814 2.346421       5.977632 0.01 
1 1 1 7   38 3  o 4.840196 2.340348  -11.23462      9.639662 8.466748      -19.4  -7.325686      18.69311 -12.65067      11.25102 7.153845 3.405425 5.195045 2.515882 1.958801       4.233980 0.01 
1 1 1 8   0  0  o 32.21545 1.652835  146.1320       14.78677 106.3232      180.0  146.1320       14.78677 146.1320       14.78677 32.21545 1.652835 32.21545 1.652835 0.000000       0.000000 0.11 
1 1 1 8   0  1  o 60.89263 1.711095  519.2358       29.05852 16.21991      180.0  519.2358       29.05852 519.2358       29.05852 60.89263 1.711095 60.89263 1.711095 0.000000       0.000000 0.03 
1 1 1 8   0  2  o 585.3071 8.615237  47953.39       1408.153 26.35426      180.0  47953.39       1408.153 47953.39       1408.153 585.3071 8.615237 585.3071 8.615237 0.000000       0.000000 0.29 
1 1 1 8   0  3  o 29.37558 2.696496  123.5780       21.67929 106.1697      0.0    123.5780       21.67929 123.5780       21.67929 29.37558 2.696496 29.37558 2.696496 0.000000       0.000000 0.05 
1 1 1 8   0  4  o 147.5270 2.585361  3043.414       106.4885 1.752789      0.0    3043.414       106.4885 3043.414       106.4885 147.5270 2.585361 147.5270 2.585361 0.000000       0.000000 0.00 
1 1 1 8   0  5  o 83.41782 1.970150  973.7427       45.85866 137.8238      0.0    973.7427       45.85866 973.7427       45.85866 83.41782 1.970150 83.41782 1.970150 0.000000       0.000000 0.12 
1 1 1 8   0  6  o 578.9956 8.532336  46902.29       1379.563 222.5248      180.0  46902.29       1379.563 46902.29       1379.563 578.9956 8.532336 578.9956 8.532336 0.000000       0.000000 0.88 
1 1 1 8   0  7  o 622.8184 9.165033  54281.61       1594.022 313.7344      180.0  54281.61       1594.022 54281.61       1594.022 622.8184 9.165033 622.8184 9.165033 0.000000       0.000000 0.97 
1 1 1 8   0  8  o 110.3689 3.248614  1706.335       99.97758 127.8333      0.0    1706.335       99.97758 1706.335       99.97758 110.3689 3.248614 110.3689 3.248614 0.000000       0.000000 0.15 
1 1 1 8   0  9  f 227.4266 3.631450  7232.503       230.6123 315.9119      180.0  7232.503       230.6123 7232.503       230.6123 227.4266 3.631450 227.4266 3.631450 0.000000       0.000000 0.70 
1 1 1 8   0  10 o 187.5621 3.129391  4919.497       163.8864 45.01939      180.0  4919.497       163.8864 4919.497       163.8864 187.5621 3.129391 187.5621 3.129391 0.000000       0.000000 0.11 
1 1 1 8   0  11 o 60.92402 2.215364  520.6378       37.59568 142.2363      180.0  520.6378       37.59568 520.6378       37.59568 60.92402 2.215364 60.92402 2.215364 0.000000       0.000000 0.13 
1 1 1 8   0  12 o 272.5382 4.250399  10391.09       323.4668 84.40664      0.0    10391.09       323.4668 10391.09       323.4668 272.5382 4.250399 272.5382 4.250399 0.000000       0.000000 0.36 
1 1 1 8   0  13 o 128.7280 2.508068  2318.302       90.12621 83.23882      180.0  2318.302       90.12621 2318.302       90.12621 128.7280 2.508068 128.7280 2.508068 0.000000       0.000000 0.19 
1 1 1 8   0  14 o 113.4015 3.346344  1802.585       105.8139 35.32699      0.0    1802.585       105.8139 1802.585       105.8139 113.4015 3.346344 113.4015 3.346344 0.000000       0.000000 0.08 
1 1 1 8   0  15 o 111.1194 2.379782  1728.047       73.80543 0.4281759     180.0  1728.047       73.80543 1728.047       73.80543 111.1194 2.379782 111.1194 2.379782 0.000000       0.000000 0.00 
1 1 1 8   0  16 o 159.8247 2.865849  3574.447       127.8772 3.928279      180.0  3574.447       127.8772 3574.447       127.8772 159.8247 2.865849 159.8247 2.865849 0.000000       0.000000 0.01 
1 1 1 8   0  17 o 61.26326 2.355655  526.9109       40.18460 14.97508      0.0    526.9109       40.18460 526.9109       40.18460 61.26326 2.355655 61.26326 2.355655 0.000000       0.000000 0.02 
1 1 1 8   0  18 o 177.6235 3.110420  4416.217       154.2516 54.47593      0.0    4416.217       154.2516 4416.217       154.2516 177.6235 3.110420 177.6235 3.110420 0.000000       0.000000 0.18 
1 1 1 8   0  19 o 15.19268 7.921522  47.28467       43.88641 49.95768      0.0    47.28467       43.88641 47.28467       43.88641 15.19268 7.921522 15.19268 7.921522 0.000000       0.000000 0.01 
1 1 1 8   0  20 o 102.6270 2.503858  1475.366       71.69649 23.58492      180.0  1475.366       71.69649 1475.366       71.69649 102.6270 2.503858 102.6270 2.503858 0.000000       0.000000 0.04 
1 1 1 8   0  21 o 143.7715 2.833120  2895.260       113.7019 19.89005      0.0    2895.260       113.7019 2895.260       113.7019 143.7715 2.833120 143.7715 2.833120 0.000000       0.000000 0.06 
1 1 1 8   0  22 o 65.70964 2.607139  607.0255       47.69196 90.79186      180.0  607.0255       47.69196 607.0255       47.69196 65.70964 2.607139 65.70964 2.607139 0.000000       0.000000 0.13 
1 1 1 8   0  23 o 94.46261 2.534825  1252.026       66.78998 104.8616      0.0    1252.026       66.78998 1252.026       66.78998 94.46261 2.534825 94.46261 2.534825 0.000000       0.000000 0.25 
1 1 1 8   0  24 o 9.346231 5.648569  12.12091       27.04907 12.22682      0.0    12.12091       27.04907 12.12091       27.04907 9.346231 5.648569 9.346231 5.648569 0.000000       0.000000 0.00 
1 1 1 8   0  25 o 62.43914 2.623874  549.7490       45.58889 13.50239      180.0  549.7490       45.58889 549.7490       45.58889 62.43914 2.623874 62.43914 2.623874 0.000000       0.000000 0.02 
1 1 1 8   0  26 o 5.880542 4.092603  -21.41568      23.98439 7.169387      180.0  -21.41568      23.98439 -21.41568      23.98439 5.880542 4.092603 5.880542 4.092603 0.000000       0.000000 0.00 
1 1 1 8   0  27 o 42.06897 3.276480  254.5657       37.95856 5.623311      180.0  254.5657       37.95856 254.5657       37.95856 42.06897 3.276480 42.06897 3.276480 0.000000       0.000000 0.01 
1 1 1 8   0  28 o 10.21033 5.299649  22.14609       19.58008 18.65354      0.0    22.14609       19.58008 22.14609       19.58008 10.21033 5.299649 10.21033 5.299649 0.000000       0.000000 0.01 
1 1 1 8   0  29 f 35.27819 2.675746  178.9621       26.01565 3.782931      0.0    178.9621       26.01565 178.9621       26.01565 35.27819 2.675746 35.27819 2.675746 0.000000       0.000000 0.00 
1 1 1 8   0  31 o 11.52039 6.241741  29.46698       28.14608 17.51053      0.0    29.46698       28.14608 29.46698       28.14608 11.52039 6.241741 11.52039 6.241741 0.000000       0.000000 0.01 
1 1 1 8   1  0  o 337.6026 3.592022  15931.98       338.8095 147.9484      -172.7 15821.72       475.7587 16045.44       482.6127 336.3264 5.063081 338.6928 5.100139 -2.366364      7.186529 0.82 
1 1 1 8   1  1  o 229.5765 2.548469  7364.734       163.4623 124.6955      159.3  7353.728       231.0541 7375.763       231.2874 229.3728 3.605461 229.7163 3.603705 -0.3434601     5.097651 0.60 
1 1 1 8   1  2  o 296.6107 3.687143  12296.10       305.5537 141.8315      19.0   12377.26       376.7417 12140.09       522.3262 297.5508 4.531811 294.5812 6.346377 2.969513       7.798322 0.62 
1 1 1 8   1  3  o 534.1464 5.568069  39893.59       830.9516 186.2106      -161.4 39739.46       1170.194 40050.35       1180.156 532.8691 7.860069 534.9448 7.896225 -2.075684      11.14141 0.81 
1 1 1 8   1  4  o 684.0536 8.189899  65479.39       1565.235 168.4040      -0.9   66114.51       2738.120 65171.10       1907.659 686.1663 14.28276 682.1535 10.00939 4.012817       17.44091 0.80 
1 1 1 8   1  5  o 161.4970 2.762317  3644.088       124.6376 60.18520      -17.1  0.000000       0.000000 3644.088       124.6376 ?        ?        161.4970 2.762317 ?              ?        0.10 
1 1 1 8   1  6  o 272.9986 2.981165  10413.46       227.3826 268.2875      -128.7 10416.47       321.7188 10410.45       321.4166 273.0088 4.217829 272.9299 4.215085 0.7885742E-01  5.962971 0.61 
1 1 1 8   1  7  o 440.0567 5.346726  27071.87       657.3662 118.6993      6.4    26640.59       1119.902 27298.58       811.9666 436.2236 9.188828 441.8119 6.577940 -5.588287      11.30061 0.48 
1 1 1 8   1  8  o 619.6983 6.443436  53709.57       1115.600 140.1989      32.4   53263.79       1563.886 54171.45       1591.880 616.7651 9.075583 621.9844 9.160520 -5.219299      12.89501 0.68 
1 1 1 8   1  9  o 188.4652 2.562281  4962.916       134.9176 99.03217      -178.0 4912.899       163.8109 5068.397       237.8893 187.5032 3.126966 190.4154 4.471590 -2.912231      5.456468 0.22 
1 1 1 8   1  10 o 111.8065 1.640362  1746.481       51.24101 106.5051      6.4    1739.138       72.13831 1753.958       72.79766 111.5650 2.314340 112.0393 2.325607 -0.4742432     3.280948 0.15 
1 1 1 8   1  11 o 505.2833 5.295161  35723.87       747.5237 141.9280      -20.8  35585.68       1052.766 35864.39       1061.606 503.8974 7.477887 505.8595 7.511428 -1.962036      10.59907 0.71 
1 1 1 8   1  12 o 222.0834 2.530914  6893.421       157.0378 134.5878      176.9  6876.926       221.3332 6910.142       222.8445 221.7614 3.572317 222.2953 3.588070 -0.5339050     5.063170 0.44 
1 1 1 8   1  13 o 153.8082 2.252166  3306.612       96.78115 82.76692      -87.6  3317.680       118.7528 3284.719       167.0112 154.0438 2.759234 153.1626 3.906040 0.8812408      4.782313 0.22 
1 1 1 8   1  14 o 53.84189 1.622745  405.4895       24.38290 22.68031      -1.8   413.8425       34.20999 396.8647       34.76190 54.36195 2.257319 53.22802 2.343246 1.133934       3.253659 0.03 
1 1 1 8   1  15 o 108.7971 1.918265  1654.526       58.30915 58.74887      -109.9 1605.311       98.93680 1680.718       72.17619 107.0527 3.311860 109.6383 2.356248 -2.585533      4.064520 0.13 
1 1 1 8   1  16 o 221.0627 2.547132  6834.749       157.3178 105.5459      14.3   6809.161       221.6246 6860.736       223.3473 220.5197 3.597159 221.3513 3.611502 -0.8315125     5.097304 0.44 
1 1 1 8   1  17 o 247.2387 3.224280  8556.855       222.7204 15.47936      115.0  8538.358       384.9417 8566.164       273.0674 246.4597 5.590341 247.2443 3.953054 -0.7846069     6.846791 0.08 
1 1 1 8   1  18 o 31.89877 2.408919  143.1377       21.31010 36.95712      42.4   132.6104       29.85006 154.0797       30.43243 30.56186 3.562594 33.00150 3.346823 -2.439646      4.888077 0.02 
1 1 1 8   1  19 o 28.97601 2.740892  118.5628       21.92545 61.27887      28.2   143.7886       30.32847 90.94505       31.73379 31.84704 3.464322 25.04103 4.708646 6.806004       5.845757 0.03 
1 1 1 8   1  20 o 123.1768 2.110085  2122.468       72.61723 51.03604      -82.1  2104.140       88.63184 2159.893       126.6551 122.6010 2.587526 124.0324 3.658909 -1.431396      4.481395 0.12 
1 1 1 8   1  21 o 27.12418 3.428725  104.8554       25.40410 33.30148      163.7  101.3701       32.31260 110.4964       41.10864 26.47181 4.531816 27.48533 5.544786 -1.013517      7.161147 0.02 
1 1 1 8   1  22 o 92.10876 1.796842  1187.094       46.24039 52.17562      -152.5 1146.027       64.41566 1230.752       66.41789 90.39149 2.553221 93.67767 2.540032 -3.286179      3.601486 0.10 
1 1 1 8   1  23 o 11.24376 4.417167  10.48089       20.29113 44.34673      -140.8 21.10177       30.16519 1.703563       27.42248 14.34891 5.452056 11.59792 4.907089 2.750991       7.335151 0.01 
1 1 1 8   1  24 o 103.3381 1.815564  1496.352       52.41826 20.02225      54.1   1461.491       73.31541 1532.807       74.97363 101.9372 2.576320 104.4289 2.569667 -2.491730      3.638765 0.06 
1 1 1 8   1  25 o 22.15646 3.470068  71.17042       20.77617 50.13570      12.0   70.64827       30.23926 71.63729       28.59364 21.73498 5.072613 21.93670 4.799157 -0.2017174     6.983073 0.03 
1 1 1 8   1  26 o 11.79930 4.293486  16.72818       18.32549 21.78144      -95.7  13.69269       27.38955 19.18831       24.65752 12.81973 5.101688 13.13021 4.942660 -0.3104830     7.103317 0.01 
1 1 1 8   1  27 o 29.24414 2.345560  121.6791       19.00387 36.80913      -130.9 115.3252       26.89386 128.0158       26.85723 28.15495 3.493836 29.74896 3.286008 -1.594009      4.796326 0.04 
1 1 1 8   1  28 o 26.46765 2.384189  100.1629       17.44180 6.852376      176.1  103.7182       22.92462 95.27593       26.87705 26.72131 3.129916 25.32232 3.925999 1.398994       5.020941 0.01 
1 1 1 8   1  29 o 52.87323 1.653225  394.6573       24.39184 24.43556      64.7   372.9260       33.82491 418.2008       35.20713 51.11115 2.375196 54.15113 2.332555 -3.039986      3.329019 0.05 
1 1 1 8   1  30 o 21.29287 2.928050  66.66726       16.95826 19.18908      -147.5 84.85571       19.86658 17.82724       32.55466 24.02658 3.026519 13.56496 5.504557 10.46162       6.281717 0.02 
1 1 1 8   1  31 o 14.89593 3.285927  33.71253       13.30762 14.01296      77.8   33.61214       18.39769 33.82270       19.27242 14.69010 4.244781 14.73140 4.369105 -0.4129982E-01 6.091571 0.01 
1 1 1 8   2  0  o 376.0217 3.974854  19766.68       417.5850 98.00826      28.3   19529.23       583.0314 20016.80       598.3763 373.6194 5.585367 378.2468 5.662241 -4.627380      7.953445 0.73 
1 1 1 8   2  1  o 221.5452 2.852079  6858.842       176.5366 99.70326      -115.4 6768.594       213.4004 7054.506       314.2193 220.0651 3.470828 224.6048 5.007292 -4.539673      6.092587 0.48 
1 1 1 8   2  2  o 601.4851 6.249605  50607.77       1050.239 40.40892      -97.2  50599.03       1485.171 50616.50       1485.354 601.0266 8.844472 601.1303 8.844038 -0.1037598     12.50767 0.40 
1 1 1 8   2  3  o 264.3178 2.884932  9761.989       213.0457 61.15009      103.8  9840.574       303.5579 9685.708       299.0764 265.3471 4.094645 263.2518 4.066307 2.095337       5.770699 0.23 
1 1 1 8   2  4  o 370.8698 3.931490  19221.75       407.3705 102.7869      86.8   19395.73       581.4217 19054.00       570.9390 372.4705 5.587127 369.1773 5.535334 3.293152       7.864852 0.40 
1 1 1 8   2  5  o 589.8956 6.134085  48654.28       1010.964 129.0351      52.1   48526.18       1425.804 48783.80       1433.667 588.8554 8.666430 590.4133 8.691232 -1.557861      12.27373 0.62 
1 1 1 8   2  6  o 455.2364 6.757161  28982.80       859.4331 136.9280      -72.7  0.000000       0.000000 28982.80       859.4331 ?        ?        455.2364 6.757161 ?              ?        0.55 
1 1 1 8   2  7  o 275.3033 3.007472  10590.25       231.3256 157.4010      45.0   10624.81       328.3295 10556.18       325.9709 275.7192 4.262182 274.8279 4.245289 0.8913879      6.015702 0.41 
1 1 1 8   2  8  o 104.2829 2.233154  1519.391       65.06428 106.2028      107.9  0.000000       0.000000 1519.391       65.06428 ?        ?        104.2829 2.233154 ?              ?        0.12 
1 1 1 8   2  9  o 302.3488 3.275406  12774.81       276.6841 190.0821      6.6    12820.58       392.5143 12729.62       390.0780 302.8346 4.639157 301.7590 4.626796 1.075592       6.552024 0.57 
1 1 1 8   2  10 o 234.8868 2.642267  7709.558       173.3988 183.9791      64.8   7685.994       244.2969 7733.482       246.1598 234.4924 3.728879 235.2151 3.745770 -0.7226410     5.285388 0.48 
1 1 1 8   2  11 o 84.71864 1.763757  1002.813       41.74732 8.211969      -20.5  1062.255       52.07071 895.8497       69.85023 87.18948 2.137561 79.99579 3.131335 7.193695       3.791363 0.01 
1 1 1 8   2  12 o 292.4180 3.684431  11958.45       301.0131 191.6259      -77.1  12063.70       371.7777 11758.15       512.8855 293.6178 4.532003 289.6415 6.337949 3.976227       7.791576 0.68 
1 1 1 8   2  13 o 203.8369 2.372552  5807.973       135.1168 105.6819      75.8   5854.501       192.1406 5762.455       190.0447 204.5858 3.361499 202.9719 3.351266 1.613861       4.746647 0.36 
1 1 1 8   2  14 o 311.2690 3.382648  13557.44       294.1734 74.13406      174.3  13413.76       411.3794 13707.80       420.8297 309.3623 4.759532 312.7222 4.816558 -3.359894      6.771439 0.44 
1 1 1 8   2  15 o 48.13495 1.691697  324.2202       22.71528 38.34882      0.3    319.9647       31.64893 328.7413       32.62168 47.77760 2.378436 48.42728 2.418701 -0.6496811     3.392207 0.04 
1 1 1 8   2  16 o 149.1692 2.241180  3111.278       93.40427 61.48891      164.0  3091.837       161.0021 3121.140       114.6748 148.5155 3.883487 149.3709 2.747837 -0.8554382     4.757318 0.19 
1 1 1 8   2  17 f 117.0195 2.022260  1914.502       66.11594 54.31995      -87.2  1908.956       113.5563 1917.346       81.32105 116.7034 3.486614 117.0818 2.486010 -0.3783340     4.282140 0.13 
1 1 1 8   2  19 o 52.52211 1.864533  386.1964       27.31704 53.48067      -177.0 443.0324       39.26618 332.8888       38.02783 56.21331 2.506468 48.68472 2.807657 7.528599       3.763685 0.05 
1 1 1 8   2  20 o 55.59138 2.262730  433.1224       35.07054 47.34893      125.8  406.1289       41.35427 502.2563       66.18151 53.78407 2.761290 59.68050 3.992070 -5.896423      4.854003 0.05 
1 1 1 8   2  21 f 80.07078 2.041567  897.6519       45.63458 95.59885      108.4  892.1736       55.54734 909.0267       80.04028 79.78155 2.495079 80.39137 3.572519 -0.6098251     4.357557 0.16 
1 1 1 8   2  22 o 24.35329 3.396511  84.91766       22.48223 19.80969      -169.5 65.31470       31.57770 105.0688       32.01620 21.06776 5.354371 26.95326 4.403459 -5.885496      6.932513 0.01 
1 1 1 8   2  24 o 66.11854 1.825720  613.0867       33.69399 46.23226      -100.1 587.2916       46.78968 640.8713       48.56065 64.58186 2.598461 67.47155 2.580800 -2.889687      3.662312 0.09 
1 1 1 8   2  25 o 99.31904 2.036973  1385.035       56.52345 21.96503      17.3   1463.991       97.28417 1344.798       69.44819 101.5812 3.432754 97.69366 2.546562 3.887497       4.274199 0.06 
1 1 1 8   2  26 o 12.91045 4.250221  23.11616       17.75599 48.80292      130.9  14.95545       25.27575 31.06722       24.94897 12.63455 4.939890 14.98431 5.040947 -2.349757      7.057879 0.02 
1 1 1 8   2  27 o 43.74292 1.897041  269.9603       23.12926 6.009072      14.6   287.5993       33.01248 252.9538       32.41512 44.94783 2.640436 42.10370 2.771006 2.844131       3.827581 0.01 
1 1 1 8   2  28 o 31.98351 1.966451  144.9749       17.48699 26.04740      94.0   150.0887       24.94370 140.0325       24.52237 32.31515 2.790064 31.18842 2.845530 1.126724       3.985160 0.03 
1 1 1 8   2  29 o 11.60011 4.180881  17.50075       17.32319 22.15790      -157.9 17.50075       17.32319 0.000000       0.000000 11.60011 4.180881 ?        ?        ?              ?        0.01 
1 1 1 8   2  30 o 32.33923 2.575598  151.0215       23.07906 11.12317      -78.0  151.0215       23.07906 0.000000       0.000000 32.33923 2.575598 ?        ?        ?              ?        0.01 
1 1 1 8   3  0  o 138.6101 1.985411  2684.394       76.88759 96.84773      85.7   2707.983       94.86649 2639.233       131.2605 139.2117 2.439082 137.4158 3.418900 1.795853       4.199761 0.34 
1 1 1 8   3  1  o 213.1971 2.392924  6350.952       142.5349 104.3666      74.9   6332.244       200.8614 6369.929       202.2957 212.8597 3.377476 213.4917 3.391523 -0.6320648     4.786415 0.46 
1 1 1 8   3  2  o 242.4264 3.777562  8213.746       255.8599 181.2692      -17.6  8213.746       255.8599 0.000000       0.000000 242.4264 3.777562 ?        ?        ?              ?        0.59 
1 1 1 8   3  3  f 161.5843 1.936109  3647.743       87.40569 137.5900      92.1   3692.503       124.7671 3604.604       122.4851 162.5641 2.747037 160.6178 2.729473 1.946335       3.872498 0.29 
1 1 1 8   3  4  o 554.0357 6.662343  42927.23       1031.278 158.6948      45.0   42567.66       1770.334 43111.92       1268.785 551.1131 11.49751 555.0717 8.181408 -3.958618      14.11128 0.69 
1 1 1 8   3  5  o 411.4164 4.338531  23655.98       498.6952 232.8969      -164.3 23439.97       698.4559 23880.62       712.2698 409.4428 6.105692 413.2696 6.168794 -3.826782      8.679487 0.70 
1 1 1 8   3  6  o 84.15893 1.996032  989.5199       46.93303 146.7352      123.5  989.5199       46.93303 0.000000       0.000000 84.15893 1.996032 ?        ?        ?              ?        0.13 
1 1 1 8   3  7  o 339.2920 4.187564  16089.12       396.9593 180.1447      48.9   16123.77       688.0339 16071.83       486.0043 339.4976 7.253744 339.0698 5.130270 0.4278259      8.884620 0.56 
1 1 1 8   3  8  o 132.8729 1.759386  2466.572       65.31431 8.275283      103.9  2471.920       92.19731 2461.184       92.54042 133.0108 2.480964 132.7215 2.495625 0.2893066      3.518995 0.01 
1 1 1 8   3  9  o 513.1973 5.370642  36829.00       770.0544 153.4784      98.3   36591.80       1080.955 37073.43       1097.272 511.2867 7.567146 514.6318 7.631444 -3.345032      10.74712 0.69 
1 1 1 8   3  10 o 218.8040 2.492614  6689.836       152.3776 68.19048      117.2  6708.444       215.8923 6671.365       215.0988 219.0767 3.527200 218.4706 3.523987 0.6061707      4.985942 0.19 
1 1 1 8   3  11 o 352.3286 4.356965  17361.97       428.8870 175.4112      -173.1 17382.47       525.6885 17321.16       741.6945 352.4304 5.338809 351.4910 7.552661 0.9393921      9.249084 0.68 
1 1 1 8   3  12 f 87.75058 1.776449  1075.969       43.55256 46.89191      133.3  1089.350       53.27546 1049.009       75.62098 88.28875 2.159788 86.56274 3.131966 1.726013       3.804457 0.07 
1 1 1 8   3  13 o 219.2241 2.509660  6718.659       153.7142 67.23134      -39.8  6776.168       218.7456 6662.560       216.0489 220.0772 3.557570 218.2258 3.543522 1.851395       5.021241 0.29 
1 1 1 8   3  14 o 296.6777 3.241954  12315.10       268.7216 98.22551      156.4  12433.75       383.3741 12200.49       376.7713 297.8636 4.606750 295.0638 4.570367 2.799835       6.489253 0.53 
1 1 1 8   3  15 o 203.2732 2.751829  5779.456       156.2832 18.08258      115.7  5780.723       270.7460 5778.822       191.3875 203.0396 4.772770 203.1982 3.371189 -0.1585999     5.843308 0.08 
1 1 1 8   3  16 o 39.52834 1.903129  218.9241       20.95607 33.75040      -174.4 224.8890       29.19160 212.5812       30.10208 40.01166 2.625834 38.88203 2.789538 1.129623       3.830996 0.03 
1 1 1 8   3  17 o 114.0671 1.728851  1818.729       55.09712 34.31228      -27.3  1806.608       76.97079 1831.465       78.90333 113.6528 2.424014 114.4295 2.468009 -0.7766724     3.459322 0.08 
1 1 1 8   3  18 o 47.49627 2.166134  316.1344       28.66889 21.45949      136.4  362.0829       49.25188 292.5877       35.25761 50.71986 3.497039 45.64053 2.778135 5.079338       4.466242 0.02 
1 1 1 8   3  19 o 80.32133 1.694579  901.9400       38.02801 27.07298      51.0   937.2192       53.44476 865.7623       54.12106 81.81520 2.340491 78.62155 2.466901 3.193649       3.400514 0.04 
1 1 1 8   3  20 f 167.6288 3.014728  3936.770       141.1912 65.06784      177.3  3936.770       141.1912 0.000000       0.000000 167.6288 3.014728 ?        ?        ?              ?        0.20 
1 1 1 8   3  21 o 101.2499 1.786896  1433.903       50.54811 37.06139      -30.5  1433.951       70.66729 1433.854       72.33347 101.1904 2.499588 101.1485 2.561642 0.4184723E-01  3.579099 0.08 
1 1 1 8   3  22 o 10.53419 4.467317  0.7288511      22.81535 21.07723      163.3  27.27767       29.11467 -41.51731      36.72678 15.07675 5.421890 10.30247 4.865631 4.774281       7.285002 0.00 
1 1 1 8   3  23 o 62.63034 1.867721  549.8677       32.64541 47.73106      158.6  511.7711       45.30059 591.0269       47.08635 60.30481 2.695505 64.82999 2.604914 -4.525177      3.748510 0.08 
1 1 1 8   3  24 o 112.8814 2.105516  1787.696       66.40363 61.56232      26.2   1736.126       110.4354 1816.900       83.10517 110.7398 3.574069 113.6669 2.616876 -2.927147      4.429673 0.20 
1 1 1 8   3  25 o 53.27589 1.896462  398.7977       28.18333 42.77353      -147.0 430.6000       40.77451 369.7043       38.99924 55.21313 2.650978 51.13105 2.739994 4.082088       3.812513 0.07 
1 1 1 8   3  26 o 48.62634 1.870638  332.7720       25.36655 13.41942      139.9  309.9823       35.39604 356.8348       36.37128 46.73438 2.722652 50.18562 2.602885 -3.451241      3.766676 0.02 
1 1 1 8   3  27 o 15.02063 3.790012  33.79281       15.90239 30.35362      107.4  30.56944       22.55849 36.97698       22.42089 14.60300 4.789775 15.74167 4.723071 -1.138661      6.726763 0.02 
1 1 1 8   3  28 o 29.52880 2.587088  125.0351       21.12821 1.024365      -83.8  140.7693       24.34384 76.99992       42.53503 31.27246 2.816367 21.88098 6.491104 9.391478       7.075758 0.00 
1 1 1 8   3  29 o 11.87638 3.558060  20.92859       12.73128 18.33812      30.4   21.60171       17.04178 20.07846       19.15189 12.33770 4.166265 12.27722 4.399600 0.6047821E-01  6.059227 0.01 
1 1 1 8   3  30 o 18.27750 3.114732  49.77232       15.33577 30.07728      -122.2 21.87583       18.37621 113.7811       27.83562 12.44572 4.322616 27.53936 3.712180 -15.09364      5.697831 0.02 
1 1 1 8   3  31 o 18.20248 3.158805  49.69089       15.48212 24.60457      -14.6  60.72910       25.16642 42.96969       19.63792 19.50092 4.678999 16.53320 4.233470 2.967724       6.309937 0.02 
1 1 1 8   4  0  o 86.26752 1.329670  1039.695       32.04807 167.7517      -13.2  1073.775       46.15366 1007.964       44.53529 87.66685 1.884343 84.93791 1.876687 2.728943       2.659455 0.33 
1 1 1 8   4  1  o 225.9036 2.511711  7130.540       158.5272 21.48880      -91.6  7105.020       223.3561 7156.444       225.0359 225.4745 3.545599 226.2886 3.559413 -0.8141022     5.024012 0.09 
1 1 1 8   4  2  o 104.8558 1.699368  1536.042       49.78408 109.5049      -126.5 1543.551       61.28469 1521.474       85.36621 105.1094 2.086890 104.3072 2.932189 0.8021927      3.599005 0.17 
1 1 1 8   4  3  o 374.3851 7.947358  19612.82       831.2892 75.41839      -137.5 19612.82       831.2892 0.000000       0.000000 374.3851 7.947358 ?        ?        ?              ?        0.34 
1 1 1 8   4  4  o 130.9529 2.408545  2395.923       88.12125 42.84265      -87.4  0.000000       0.000000 2395.923       88.12125 ?        ?        130.9529 2.408545 ?              ?        0.06 
1 1 1 8   4  5  o 408.4584 4.307095  23317.10       491.5221 43.85673      -99.1  23298.43       694.4728 23335.84       695.7633 408.2018 6.089329 408.5290 6.095759 -0.3271790     8.616160 0.19 
1 1 1 8   4  6  o 139.9008 1.787088  2734.368       69.85168 51.99796      -109.8 2745.770       98.79816 2722.973       98.77223 140.1864 2.522505 139.6032 2.532379 0.5832672      3.574350 0.08 
1 1 1 8   4  7  o 269.3942 2.950938  10140.57       222.1055 108.8375      117.4  9992.077       309.3499 10298.56       319.0854 267.3832 4.140998 271.4507 4.207315 -4.067566      5.903335 0.31 
1 1 1 8   4  8  o 287.5979 3.609468  11559.23       290.0278 91.91624      148.4  11454.50       496.1530 11613.60       357.4609 286.1781 6.205380 288.2433 4.438728 -2.065186      7.629485 0.31 
1 1 1 8   4  9  o 104.2195 1.835172  1517.516       53.43631 199.8911      -149.3 1606.150       67.35469 1366.978       87.77943 107.2165 2.248513 98.85152 3.182474 8.364967       3.896659 0.25 
1 1 1 8   4  10 o 448.9881 4.728091  28192.51       593.1048 50.73874      -120.5 28349.20       843.2736 28039.11       834.3513 449.9807 6.707547 447.5181 6.673099 2.462677       9.461577 0.30 
1 1 1 8   4  11 o 259.1222 2.874428  9384.998       208.0975 72.78625      22.9   9468.470       296.5245 9303.992       292.1138 260.1978 4.078928 257.9298 4.053589 2.268066       5.750586 0.29 
1 1 1 8   4  12 o 193.8115 2.280586  5249.895       123.4914 99.82162      -149.9 5248.543       174.0861 5251.264       175.2058 193.7400 3.216133 193.7891 3.235998 -0.4904175E-01 4.562367 0.31 
1 1 1 8   4  13 o 159.3220 2.296475  3548.316       102.2229 78.54612      151.8  3569.769       125.6104 3506.246       175.9029 159.7761 2.813863 158.2188 3.982441 1.557312       4.876235 0.25 
1 1 1 8   4  15 o 266.5748 2.960196  9941.887       220.4705 83.41782      -169.7 9874.791       309.3643 10011.13       314.2785 265.4783 4.170905 267.2976 4.208321 -1.819305      5.925066 0.44 
1 1 1 8   4  16 o 66.23267 1.588214  613.1025       29.38949 50.15641      94.4   559.2642       39.63251 678.8773       43.80623 63.20282 2.248001 69.64171 2.254386 -6.438885      3.183671 0.07 
1 1 1 8   4  17 o 299.8930 3.798500  12601.76       318.2653 54.19772      123.0  12401.72       540.9956 12707.63       393.5780 296.6269 6.527883 300.9137 4.681425 -4.286774      8.032994 0.31 
1 1 1 8   4  18 o 151.8957 1.987091  3226.120       84.32842 132.7666      -134.4 3143.287       116.2628 3318.076       122.4982 149.8659 2.776688 153.9690 2.847643 -4.103149      3.977319 0.36 
1 1 1 8   4  19 o 59.88902 2.632950  502.9739       43.94787 22.49072      47.0   499.2008       58.67788 507.7946       66.32581 59.57083 3.541560 60.02931 3.977077 -0.4584770     5.325390 0.03 
1 1 1 8   4  20 o 115.8299 1.810453  1876.235       58.58935 27.72625      70.6   1912.090       82.78569 1840.255       82.93021 116.8712 2.535344 114.6497 2.588982 2.221512       3.623644 0.06 
1 1 1 8   4  21 f 60.03450 1.925571  504.7626       32.25591 109.7454      -24.3  520.8146       44.25212 486.5658       47.11592 60.91912 2.605999 58.84832 2.874343 2.070801       3.879829 0.14 
1 1 1 8   4  22 o 33.11176 2.618246  154.6912       24.02464 50.44981      107.5  153.2994       33.33992 156.1944       34.64986 32.79896 3.702923 33.09078 3.817775 -0.2918243     5.318557 0.04 
1 1 1 8   4  23 o 61.33816 2.381259  528.6790       40.73075 23.14923      114.5  468.2633       55.84197 597.3604       59.53962 57.52280 3.491077 65.03960 3.287212 -7.516808      4.795141 0.04 
1 1 1 8   4  24 o 24.68060 3.108047  87.23057       20.95737 50.20648      -143.4 89.70801       30.20585 84.93098       29.10140 24.71909 4.540976 24.04613 4.496974 0.6729622      6.390872 0.04 
1 1 1 8   4  25 o 11.31329 4.243392  13.88448       18.13886 5.395965      99.1   16.35126       25.68997 11.43216       25.61463 12.94268 5.002542 12.28867 4.919155 0.6540146      7.015947 0.00 
1 1 1 8   4  26 o 22.67524 2.999989  74.17381       18.53979 49.56063      9.4    82.85110       25.50443 64.45068       26.99769 23.72437 3.989194 20.67683 4.770445 3.047543       6.218586 0.04 
1 1 1 8   4  27 o 64.33238 2.104702  584.8273       37.77863 14.12134      -96.9  616.9293       44.25771 498.6279       72.52288 65.96170 2.405549 58.21834 4.493410 7.743362       5.096803 0.03 
1 1 1 8   4  28 o 27.56067 2.184085  108.2585       16.68043 26.18193      -36.6  115.7605       23.86592 101.0941       23.32283 28.24023 3.074391 26.31458 3.240672 1.925646       4.466971 0.03 
1 1 1 8   4  29 o 51.60869 2.292254  380.0079       32.96943 26.76616      85.4   380.0079       32.96943 0.000000       0.000000 51.60869 2.292254 ?        ?        ?              ?        0.05 
1 1 1 8   4  30 o 32.60598 3.409148  157.4373       30.59816 8.838608      -109.5 157.4373       30.59816 0.000000       0.000000 32.60598 3.409148 ?        ?        ?              ?        0.01 
1 1 1 8   4  31 o 18.38690 3.500841  51.44527       17.32754 24.88356      -166.5 8.309192       30.34466 72.31583       21.10712 12.13979 5.150255 21.84365 3.582633 -9.703869      6.273786 0.02 
1 1 1 8   5  0  f 398.2962 4.200269  22174.94       467.4058 70.52744      123.8  22660.20       676.0896 21730.67       646.8995 402.5000 6.012119 394.1695 5.874121 8.330505       8.405407 0.46 
1 1 1 8   5  1  o 632.3416 6.561355  55933.06       1159.194 182.0978      -133.0 56396.85       1654.033 55485.39       1625.047 634.5220 9.330109 629.3900 9.241345 5.132080       13.13215 0.85 
1 1 1 8   5  2  o 352.7304 4.333118  17389.69       427.0259 77.18521      -103.4 16689.04       709.2693 17788.06       534.8204 345.3834 7.350196 356.6984 5.366559 -11.31506      9.100842 0.35 
1 1 1 8   5  3  o 130.2453 1.928183  2369.987       70.16508 69.69474      163.2  2389.981       86.59504 2331.768       119.7231 130.7904 2.369771 129.1362 3.321083 1.654205       4.079878 0.10 
1 1 1 8   5  4  o 242.3801 3.797918  8209.750       257.1896 97.50001      -14.9  0.000000       0.000000 8209.750       257.1896 ?        ?        242.3801 3.797918 ?              ?        0.25 
1 1 1 8   5  5  o 560.9498 5.841305  43995.24       915.4714 171.7324      118.1  43563.32       1280.388 44446.99       1309.445 557.9532 8.213588 563.5716 8.316250 -5.618408      11.68859 0.72 
1 1 1 8   5  6  o 213.7707 2.424427  6384.782       144.7999 108.0838      -30.0  6348.346       203.3902 6422.229       206.1945 213.1433 3.415447 214.3795 3.442572 -1.236191      4.849389 0.24 
1 1 1 8   5  7  o 221.8760 2.505016  6878.302       155.2858 146.1436      165.9  6897.918       219.8638 6858.777       219.3516 222.1718 3.542044 221.5405 3.543862 0.6312714      5.010493 0.35 
1 1 1 8   5  8  o 101.7755 3.187289  1448.905       90.51901 125.9588      -151.5 0.000000       0.000000 1448.905       90.51901 ?        ?        101.7755 3.187289 ?              ?        0.16 
1 1 1 8   5  9  o 108.5530 1.613675  1646.309       48.94056 189.0939      5.9    1654.260       68.84894 1638.188       69.58167 108.8092 2.264752 108.2790 2.300063 0.5302200      3.227909 0.25 
1 1 1 8   5  10 o 49.00500 1.858513  336.0223       25.39974 34.88632      -15.9  343.9406       40.05786 330.6982       32.84715 49.52266 2.907960 48.58635 2.427450 0.9363060      3.787974 0.03 
1 1 1 8   5  12 o 161.7293 2.006328  3655.420       90.65701 115.1789      42.4   3692.422       128.7225 3619.003       127.7004 162.5124 2.835026 160.8883 2.840906 1.624054       4.013492 0.31 
1 1 1 8   5  13 o 60.70022 1.817485  515.4012       30.78807 74.65483      140.5  578.8361       54.32746 485.3896       37.36800 64.25890 3.034618 58.88140 2.275775 5.377495       3.793159 0.10 
1 1 1 8   5  14 o 220.5689 2.918793  6805.545       179.8699 91.79429      44.4   6643.745       215.3693 7178.638       327.0407 217.8613 3.538286 226.2035 5.174778 -8.342178      6.268795 0.41 
1 1 1 8   5  15 o 189.7123 2.260769  5032.288       119.8291 124.6599      -90.8  5069.516       169.9117 4995.449       169.0198 190.3267 3.195309 188.9305 3.202025 1.396194       4.523600 0.45 
1 1 1 8   5  16 o 108.7475 1.684015  1652.952       51.16533 97.71836      114.9  1658.700       71.82155 1647.029       72.90810 108.9072 2.360409 108.5212 2.404643 0.3860626      3.369545 0.23 
1 1 1 8   5  17 o 126.5689 1.804007  2239.451       63.79345 85.65166      -119.0 2189.046       88.02628 2295.207       92.58107 125.0945 2.518625 128.0870 2.587058 -2.992561      3.610587 0.21 
1 1 1 8   5  18 o 185.7407 2.610723  4827.502       135.4811 46.38063      21.8   4766.539       162.7188 4965.272       244.6117 184.4928 3.156803 188.0294 4.656297 -3.536621      5.625523 0.17 
1 1 1 8   5  19 o 100.7043 1.953078  1418.264       54.95134 66.49036      -44.6  1441.945       68.19701 1374.426       92.78812 101.5126 2.404554 98.97204 3.360465 2.540550       4.132143 0.13 
1 1 1 8   5  20 o 42.22174 2.522930  250.4521       29.62558 38.74493      45.5   303.6455       50.56590 222.6498       36.55686 46.33555 3.943435 39.71107 3.325442 6.624474       5.158415 0.03 
1 1 1 8   5  21 o 129.7184 1.903221  2354.294       68.97653 11.03552      -163.9 2362.103       96.62934 2346.182       98.49244 129.8363 2.663802 129.3889 2.724551 0.4473877      3.810383 0.03 
1 1 1 8   5  22 o 160.6082 2.438864  3616.046       109.4375 26.69044      138.7  3653.294       188.5976 3597.137       134.3740 160.8295 4.200796 160.0431 3.005159 0.7863617      5.165043 0.10 
1 1 1 8   5  23 o 99.19972 1.779851  1378.220       49.32929 31.99568      20.7   1375.193       68.94672 1381.395       70.60722 98.93696 2.496268 99.14748 2.551041 -0.2105255     3.569196 0.09 
1 1 1 8   5  24 o 88.85712 1.969267  1107.454       48.88860 65.93212      -122.7 1091.913       61.16544 1134.947       81.35183 88.09096 2.487706 89.58266 3.255783 -1.491707      4.097414 0.18 
1 1 1 8   5  25 o 38.36111 2.131855  207.4887       22.75874 17.01453      53.9   215.1933       32.11280 199.7138       32.25913 38.90132 2.977253 37.43680 3.112327 1.464520       4.307042 0.02 
1 1 1 8   5  26 o 22.04990 3.844241  71.64680       22.82197 24.81053      94.7   83.78117       25.24582 17.40137       53.37801 23.86297 3.922833 16.67608 6.936648 7.186886       7.969047 0.02 
1 1 1 8   5  27 o 55.94815 1.762962  441.0311       27.52308 11.37394      -162.9 430.7504       38.15503 452.1839       39.74041 55.05988 2.486726 56.39975 2.528424 -1.339870      3.546369 0.02 
1 1 1 8   5  28 o 32.23162 2.002389  147.4687       17.94284 27.48120      -40.0  129.2088       24.45213 168.7714       26.41096 29.87342 2.968936 34.24531 2.784407 -4.371887      4.070320 0.03 
1 1 1 8   5  29 f 32.62764 3.414483  156.7307       30.66550 12.62926      -2.7   156.7307       30.66550 0.000000       0.000000 32.62764 3.414483 ?        ?        ?              ?        0.02 
1 1 1 8   5  30 o 10.43922 3.595099  15.03790       12.70014 28.28993      130.2  24.83748       17.69099 4.617033       18.24317 12.93613 4.241586 9.652822 4.038255 3.283307       5.856497 0.01 
1 1 1 8   5  31 o 9.214318 3.765797  6.139483       15.36655 18.77791      -149.5 -31.94962      28.28617 22.08697       18.30290 8.676560 4.146518 12.39510 4.313458 -3.718538      5.983272 0.01 
1 1 1 8   6  0  o 133.9583 3.436362  2509.372       128.5052 105.6551      32.6   2509.372       128.5052 0.000000       0.000000 133.9583 3.436362 ?        ?        ?              ?        0.22 
1 1 1 8   6  1  o 519.2570 5.421215  37696.92       786.4838 97.48711      -163.3 38667.05       1143.163 36825.05       1083.728 525.6649 7.783739 513.0161 7.560987 12.64880       10.85150 0.57 
1 1 1 8   6  2  f 494.7809 5.168352  34222.50       714.4565 179.1874      92.4   34422.30       1016.696 34027.58       1004.208 496.0463 7.335981 493.1986 7.287706 2.847687       10.34057 0.72 
1 1 1 8   6  3  o 242.2010 2.676758  8196.182       181.1322 87.15367      48.2   8120.572       253.5634 8274.969       258.8373 241.0598 3.764879 243.3396 3.807179 -2.279846      5.354337 0.23 
1 1 1 8   6  4  o 164.5543 2.270591  3783.176       104.3900 63.60780      -43.0  3671.882       124.6323 4044.787       191.0826 162.1108 2.751743 170.1248 4.020153 -8.014023      4.871727 0.12 
1 1 1 8   6  5  o 566.7935 5.905528  44919.49       935.1783 162.3507      -45.2  44016.04       1292.963 45910.62       1354.248 560.8162 8.251917 572.7317 8.463230 -11.91553      11.82034 0.71 
1 1 1 8   6  6  o 553.3903 5.771142  42820.82       892.2861 185.5969      95.0   41759.96       1227.667 44008.79       1299.129 546.2488 8.044131 560.7318 8.292518 -14.48297      11.55309 0.75 
1 1 1 8   6  7  o 95.89333 1.762190  1284.695       47.21194 59.80059      -11.9  1314.083       57.50790 1223.940       82.68591 96.98182 2.122396 93.53464 3.168660 3.447182       3.813787 0.07 
1 1 1 8   6  8  o 285.9399 3.116034  11425.74       248.9360 147.9526      -54.6  11351.02       349.3228 11502.83       354.8395 284.9538 4.387747 286.8512 4.427560 -1.897369      6.233427 0.48 
1 1 1 8   6  9  o 603.3641 6.282331  50948.63       1059.037 128.0806      33.5   50250.76       1475.073 51691.03       1521.411 598.6880 8.818649 607.1697 8.968616 -8.481750      12.57794 0.71 
1 1 1 8   6  10 o 207.9888 2.393705  6045.290       139.0982 70.98261      88.0   6002.660       194.7666 6089.668       198.7221 207.2178 3.364159 208.7123 3.407903 -1.494446      4.788671 0.22 
1 1 1 8   6  12 o 169.8225 2.916969  4032.651       138.4006 49.75219      -159.2 4032.651       138.4006 0.000000       0.000000 169.8225 2.916969 ?        ?        ?              ?        0.15 
1 1 1 8   6  13 o 133.3573 1.795432  2485.540       66.89545 99.18028      34.9   2411.563       91.78393 2569.365       97.70210 131.3284 2.501481 135.5531 2.579786 -4.224701      3.593424 0.28 
1 1 1 8   6  14 o 231.4621 2.627110  7492.724       169.8904 56.78765      -155.4 7445.999       238.2840 7541.032       242.2887 230.6092 3.698345 232.0707 3.736820 -1.461441      5.257526 0.28 
1 1 1 8   6  15 o 289.0303 3.174988  11691.77       256.3871 27.11467      -151.9 11713.44       362.3794 11670.05       362.7933 289.0284 4.487579 288.4894 4.501098 0.5389709      6.355961 0.17 
1 1 1 8   6  16 o 11.06500 4.472571  7.208527       21.39679 58.07996      120.7  19.70831       28.48835 -8.968045      32.40853 14.02031 5.304987 11.67896 5.136229 2.341355       7.384019 0.01 
1 1 1 8   6  17 o 109.8583 1.972349  1687.443       60.53794 96.91159      -69.5  1659.785       71.98414 1754.269       111.8896 108.9333 2.365187 111.8422 3.585377 -2.908928      4.295234 0.21 
1 1 1 8   6  18 o 96.66243 1.682681  1306.209       45.44336 58.28589      48.4   1334.658       63.47836 1276.301       65.08499 97.67703 2.326068 95.47990 2.441825 2.197128       3.372403 0.11 
1 1 1 8   6  19 o 75.91656 1.701670  805.8187       36.09298 45.74802      113.3  840.7947       50.86532 770.3492       51.22291 77.47997 2.352474 74.14935 2.476029 3.330620       3.415385 0.07 
1 1 1 8   6  20 f 52.79738 1.921448  390.4354       28.29613 56.62518      -62.6  473.2878       40.53362 311.6781       39.51918 58.08817 2.503443 47.06239 3.021508 11.02578       3.923867 0.06 
1 1 1 8   6  21 o 70.10010 2.586591  689.5068       50.57219 28.69855      175.8  0.000000       0.000000 689.5068       50.57219 ?        ?        70.10010 2.586591 ?              ?        0.04 
1 1 1 8   6  22 o 31.31779 2.661944  138.6065       23.07119 44.77230      116.7  180.3241       32.02400 93.58846       33.26664 35.66459 3.249514 25.28073 4.886684 10.38387       5.868477 0.04 
1 1 1 8   6  23 o 89.79636 1.757856  1129.404       44.10144 71.35979      -51.3  1084.588       60.44728 1180.409       64.48616 87.85037 2.465199 91.63947 2.521076 -3.789101      3.526050 0.18 
1 1 1 8   6  24 o 66.96693 2.026349  629.8969       37.86916 78.26070      111.7  687.8812       63.26278 597.5175       47.27455 69.68922 3.258185 65.10538 2.604215 4.583839       4.171056 0.16 
1 1 1 8   6  25 o 52.59723 2.548452  391.0525       37.33840 33.60751      -23.3  391.0525       37.33840 0.000000       0.000000 52.59723 2.548452 ?        ?        ?              ?        0.06 
1 1 1 8   6  26 o 24.56635 2.730030  86.55702       18.42174 32.66007      -117.9 61.84595       25.03186 115.7526       27.20859 20.25820 4.535776 28.23666 3.525512 -7.978464      5.744780 0.03 
1 1 1 8   6  27 o 37.92341 2.011199  203.5290       21.23330 24.44869      15.7   211.6300       29.31547 194.5891       30.79607 38.46217 2.746116 36.78104 3.023489 1.681126       4.084439 0.03 
1 1 1 8   6  28 o 26.15696 2.449095  98.22480       17.68984 42.64621      -128.5 94.49294       26.11537 101.3889       24.04686 25.17290 3.834152 26.28000 3.351219 -1.107096      5.092287 0.04 
1 1 1 8   6  29 o 24.66117 2.216307  87.24551       15.10784 13.02483      126.2  67.02498       20.92775 109.2519       21.83238 21.08996 3.685796 27.38160 2.897772 -6.291636      4.688516 0.01 
1 1 1 8   6  30 o 10.34419 3.845178  13.13028       14.82740 12.50482      108.7  29.69615       26.97680 5.959446       17.74876 14.39894 5.213606 9.723881 4.018299 4.675057       6.582432 0.00 
1 1 1 8   6  31 o 6.705320 3.132808  -12.48547      14.52770 14.03185      59.7   -42.35759      25.71761 1.514189       17.60583 7.586640 3.703273 9.061424 3.885793 -1.474784      5.367832 0.00 
1 1 1 8   7  0  o 459.5371 4.812895  29519.33       617.9279 125.9941      83.0   30049.77       890.7988 29027.35       857.8938 463.4893 6.879060 455.5482 6.740441 7.941010       9.630940 0.60 
1 1 1 8   7  1  o 206.8289 4.635084  5979.333       267.8426 121.0437      -45.4  5979.333       267.8426 0.000000       0.000000 206.8289 4.635084 ?        ?        ?              ?        0.29 
1 1 1 8   7  2  o 662.4869 6.867274  61386.13       1271.079 209.3339      121.9  61281.30       1794.107 61491.78       1801.067 661.5148 9.707291 662.6463 9.728306 -1.131531      13.74305 0.82 
1 1 1 8   7  3  o 283.2666 3.072278  11211.89       243.1458 75.48678      -57.6  11380.87       348.7573 11052.08       339.1635 285.3571 4.374454 281.2066 4.316906 4.150421       6.145855 0.24 
1 1 1 8   7  4  o 635.2621 6.595935  56441.23       1170.685 167.4976      140.0  55792.08       1634.773 57124.54       1677.242 631.2375 9.269445 638.7100 9.398992 -7.472534      13.20090 0.76 
1 1 1 8   7  5  o 1083.166 11.19380  164479.8       3387.532 210.2179      -34.2  161389.0       4692.043 167845.0       4895.839 1071.117 15.67886 1092.151 16.04477 -21.03479      22.43348 0.90 
1 1 1 8   7  6  o 403.3834 6.032054  22756.22       679.8201 109.4224      -113.9 22756.22       679.8201 0.000000       0.000000 403.3834 6.032054 ?        ?        ?              ?        0.46 
1 1 1 8   7  7  f 309.1099 4.713080  13357.90       407.0319 122.9368      28.3   13357.90       407.0319 0.000000       0.000000 309.1099 4.713080 ?        ?        ?              ?        0.44 
1 1 1 8   7  8  o 326.0256 3.504635  14856.08       319.2313 57.85777      40.6   14853.91       450.7283 14858.26       452.1977 325.9199 4.949863 325.9665 4.965289 -0.4660034E-01 7.011080 0.24 
1 1 1 8   7  9  o 218.1969 2.483451  6653.079       151.3962 104.6770      -35.9  6688.205       214.4745 6618.194       213.7406 218.7358 3.509498 217.5877 3.515943 1.148102       4.967740 0.32 
1 1 1 8   7  10 o 282.1473 3.572277  11130.88       281.5995 95.26316      -115.9 11051.55       485.1579 11171.19       345.8130 280.8841 6.182230 282.5927 4.379956 -1.708588      7.576542 0.41 
1 1 1 8   7  11 o 148.8878 1.896505  3097.767       78.89035 97.33591      66.3   3118.696       111.4495 3076.748       111.6865 149.3645 2.670667 148.3557 2.694546 1.008835       3.793816 0.25 
1 1 1 8   7  12 o 322.1551 4.016448  14528.15       361.5080 72.98153      -20.4  14393.56       617.7096 14598.26       445.8326 320.0114 6.908886 322.7595 4.944039 -2.748047      8.495660 0.45 
1 1 1 8   7  13 o 57.04254 1.550901  455.0562       24.69395 74.90126      167.8  430.2440       33.39240 485.0016       36.68428 55.43415 2.160188 58.85683 2.234921 -3.422680      3.108260 0.10 
1 1 1 8   7  14 o 151.6051 1.941014  3212.867       82.21543 16.76369      10.7   3207.779       115.3342 3218.125       117.2293 151.4368 2.725938 151.6779 2.766323 -0.2410889     3.883720 0.06 
1 1 1 8   7  15 o 76.09732 1.556040  809.3257       33.08270 35.84591      123.6  817.1013       45.79353 800.8375       47.84594 76.41573 2.147045 75.64349 2.266485 0.7722473      3.121980 0.06 
1 1 1 8   7  16 o 172.0378 2.455377  4139.844       118.0192 26.68527      -89.0  4097.479       142.1463 4233.849       211.7441 171.1043 2.973472 173.6860 4.366970 -2.581741      5.283177 0.10 
1 1 1 8   7  17 o 114.2501 1.967031  1825.125       62.78825 98.23853      128.6  1797.703       76.02909 1883.939       111.3470 113.3631 2.400476 115.9160 3.441958 -2.552933      4.196351 0.22 
1 1 1 8   7  18 o 123.4619 2.047798  2131.781       70.63677 36.92562      28.0   2133.934       86.35728 2127.428       122.7877 123.4894 2.502986 123.1409 3.572737 0.3484573      4.362269 0.09 
1 1 1 8   7  19 o 37.05056 2.235378  192.7722       23.03200 96.56055      -125.1 202.3445       31.65229 182.0002       33.57721 37.88413 3.015316 35.86985 3.390701 2.014286       4.537508 0.07 
1 1 1 8   7  20 o 106.3614 2.058056  1582.921       61.15784 38.11448      123.1  1581.821       103.4573 1583.512       75.82474 106.1047 3.494692 106.3345 2.552265 -0.2298737     4.327462 0.08 
1 1 1 8   7  21 o 100.0938 1.765106  1401.749       49.36156 37.64952      -67.5  1399.857       68.38039 1403.808       71.32847 99.95455 2.448602 100.0502 2.553814 -0.9565735E-01 3.538024 0.08 
1 1 1 8   7  22 o 69.82779 2.130636  683.9191       41.51834 54.59444      88.9   809.5303       73.71597 625.5607       50.24568 75.72590 3.493640 66.69539 2.702042 9.030510       4.416622 0.10 
1 1 1 8   7  24 o 39.79496 2.597245  223.9261       28.71919 14.43523      177.4  222.9320       32.33671 227.6386       62.48832 39.63900 2.940809 39.18767 5.889394 0.4513321      6.582805 0.02 
1 1 1 8   7  25 o 24.16223 2.943288  83.84421       19.45972 14.90606      70.2   75.00777       26.65526 93.92848       28.47521 22.46891 4.403620 25.27535 4.178214 -2.806444      6.070365 0.01 
1 1 1 8   7  26 o 37.67686 2.173984  200.9481       22.78735 32.26915      -48.7  200.2687       28.98124 202.0484       36.88043 37.45471 2.789520 37.36784 3.576123 0.8687210E-01  4.535425 0.05 
1 1 1 8   7  27 o 32.12682 2.320037  147.0009       20.68417 1.463735      52.7   133.0502       31.11462 158.0480       27.68799 30.07759 3.786349 33.10172 3.027329 -3.024128      4.847799 0.00 
1 1 1 8   7  28 o 36.63749 2.564123  192.5803       26.08105 35.87508      140.4  192.5803       26.08105 0.000000       0.000000 36.63749 2.564123 ?        ?        ?              ?        0.05 
1 1 1 8   7  29 o 7.944593 3.341203  2.042783       12.59060 21.39674      -67.7  25.55520       17.40138 -23.78989      18.23978 13.10461 4.199739 6.899546 3.305989 6.205065       5.344845 0.01 
1 1 1 8   7  30 o 9.375965 3.791060  7.020050       15.37839 17.57570      33.9   7.493742       27.83513 6.811940       18.44983 11.70774 4.948245 9.973543 4.106714 1.734197       6.430414 0.01 
1 1 1 8   7  31 o 23.18992 3.588295  81.61240       22.49859 6.801891      64.4   90.08150       32.19026 73.52422       31.45800 23.54497 5.045227 21.05113 5.341003 2.493841       7.347151 0.01 
1 1 1 8   8  0  o 167.6066 1.978044  3924.729       92.62706 319.2980      -126.1 4006.909       133.4861 3848.411       128.6373 169.3429 2.821358 165.9604 2.774289 3.382477       3.956860 0.54 
1 1 1 8   8  1  o 87.94592 1.364361  1080.523       33.52399 62.96297      160.4  1114.508       48.28848 1048.903       46.57794 89.31602 1.935100 86.64741 1.924039 2.668610       2.728835 0.06 
1 1 1 8   8  2  o 226.0307 2.903671  7138.633       183.3689 90.70692      85.6   7029.679       311.1033 7196.636       226.9894 224.2499 4.965484 226.9337 3.580106 -2.683777      6.121534 0.24 
1 1 1 8   8  3  o 506.8383 5.292619  35913.50       749.4642 86.88675      -135.8 35580.08       1049.033 36261.11       1071.117 504.2881 7.445599 509.0824 7.530746 -4.794342      10.59005 0.46 
1 1 1 8   8  4  o 466.3607 5.646820  30410.61       735.7609 172.1502      -97.0  30582.32       906.0295 30078.09       1260.819 467.5659 6.935674 463.3826 9.738730 4.183289       11.95602 0.68 
1 1 1 8   8  5  o 528.4613 5.515473  39049.32       814.3419 158.7655      146.2  38477.86       1133.013 39660.01       1171.245 524.3434 7.734071 532.3191 7.875263 -7.975647      11.03792 0.71 
1 1 1 8   8  6  o 241.3323 2.685467  8137.997       181.0699 99.96761      -147.0 7992.174       251.2072 8295.687       261.2297 239.1323 3.759957 243.6282 3.837816 -4.495911      5.372719 0.30 
1 1 1 8   8  7  o 290.2476 3.634896  11774.47       294.7620 81.43837      8.0    11684.76       358.2488 11962.49       518.6259 289.1035 4.435276 292.4017 6.348388 -3.298248      7.744269 0.31 
1 1 1 8   8  8  o 241.1573 3.796247  8129.910       255.7795 35.40255      134.6  8129.910       255.7795 0.000000       0.000000 241.1573 3.796247 ?        ?        ?              ?        0.12 
1 1 1 8   8  9  f 181.9273 2.510623  4625.431       127.6116 102.2764      -142.3 4566.141       219.2492 4655.808       156.9327 180.6847 4.343159 182.5051 3.077709 -1.820419      5.323093 0.29 
1 1 1 8   8  10 o 166.8092 2.036946  3888.410       94.93153 46.90704      0.7    3823.490       131.5715 3958.907       137.1064 165.3834 2.847470 168.2839 2.916113 -2.900436      4.075758 0.14 
1 1 1 8   8  11 o 102.0038 2.290449  1454.347       65.27515 44.71760      -142.2 0.000000       0.000000 1454.347       65.27515 ?        ?        102.0038 2.290449 ?              ?        0.09 
1 1 1 8   8  12 o 89.48721 1.532091  1119.052       38.30508 65.49567      124.2  1107.340       52.64135 1132.233       55.84348 89.00391 2.116933 89.99580 2.220953 -0.9918823     3.068230 0.13 
1 1 1 8   8  13 o 105.5399 3.094995  1559.859       91.16287 81.49316      13.7   1559.859       91.16287 0.000000       0.000000 105.5399 3.094995 ?        ?        ?              ?        0.20 
1 1 1 8   8  14 o 150.0178 1.927493  3146.044       80.78796 6.232331      -174.1 3144.984       113.2069 3147.145       115.3255 149.9429 2.702316 149.9906 2.752011 -0.4777527E-01 3.856952 0.02 
1 1 1 8   8  15 o 78.70348 2.176056  866.7937       47.80330 5.432219      -77.0  827.6727       62.48294 922.0128       74.23367 76.85197 2.915303 81.08702 3.283507 -4.235046      4.390946 0.01 
1 1 1 8   8  16 o 134.7385 1.843210  2538.014       69.38686 45.58529      28.9   2529.528       96.56987 2547.072       99.76373 134.4648 2.570528 134.9243 2.646498 -0.4595184     3.689386 0.13 
1 1 1 8   8  17 o 121.6058 1.772013  2067.437       60.20490 82.65929      116.4  2073.070       83.63982 2061.379       86.72938 121.7269 2.459325 121.3756 2.557549 0.3512192      3.548145 0.20 
1 1 1 8   8  18 o 76.63415 1.859297  821.2225       39.80906 57.54712      -83.5  838.4006       48.60835 786.2318       69.37455 77.38090 2.250754 74.82813 3.326684 2.552773       4.016555 0.09 
1 1 1 8   8  19 o 34.64155 2.383287  168.7542       22.92608 21.75999      148.3  174.5151       30.62705 161.4119       34.57562 35.14558 3.152512 33.70883 3.733796 1.436756       4.886672 0.01 
1 1 1 8   8  20 o 140.1815 1.946944  2749.490       76.25261 87.57528      66.0   2704.111       105.4389 2799.247       110.4076 138.9154 2.716686 141.3250 2.796206 -2.409576      3.898609 0.26 
1 1 1 8   8  21 o 73.82010 2.569499  764.9393       52.91408 61.71219      -64.3  0.000000       0.000000 764.9393       52.91408 ?        ?        73.82010 2.569499 ?              ?        0.10 
1 1 1 8   8  22 o 48.81335 1.948934  334.3537       26.52605 3.569468      -75.3  308.2640       35.28375 368.2667       40.22755 46.76651 2.712040 51.11087 2.828107 -4.344368      3.918335 0.00 
1 1 1 8   8  23 o 76.16819 2.080293  814.5449       44.22850 37.16531      -165.5 803.3703       51.13682 847.7247       88.11592 75.57540 2.424962 77.15241 4.102591 -1.577011      4.765678 0.09 
1 1 1 8   8  24 o 27.01603 2.656501  103.8447       19.79223 30.16744      17.7   101.5573       27.08689 106.4650       28.99089 26.47275 3.768569 27.07072 3.949394 -0.5979671     5.458922 0.03 
1 1 1 8   8  25 o 16.81255 4.246710  42.24843       19.95054 37.94361      -107.6 77.13359       30.86773 17.22082       26.14532 22.60434 5.018512 13.06451 5.047473 9.539828       7.117756 0.02 
1 1 1 8   8  26 o 34.42623 2.376321  168.4892       22.71604 46.32648      130.9  208.3504       35.26641 140.2233       29.69732 37.99075 3.357068 31.07255 3.480556 6.918196       4.835719 0.06 
1 1 1 8   8  27 o 27.68727 2.403660  109.6421       18.40957 14.49879      116.4  130.4481       23.40101 75.85408       29.82100 30.09438 2.815859 22.15132 4.943952 7.943064       5.689615 0.02 
1 1 1 8   8  28 o 29.59756 2.086795  124.8831       17.14564 6.959053      168.3  108.8822       22.63141 146.4399       26.26819 27.32486 3.014483 31.73918 2.997780 -4.414318      4.251328 0.01 
1 1 1 8   8  29 o 26.94151 2.069163  103.8271       15.45577 16.18378      -36.6  100.7124       22.03230 106.8450       21.68730 26.16990 3.071739 27.02791 2.918195 -0.8580189     4.236914 0.02 
1 1 1 8   8  30 o 10.05945 4.165205  6.581958       19.12195 10.86736      72.7   -14.41457      26.79902 28.35934       27.29279 9.532981 4.383972 14.17577 5.226429 -4.642784      6.821640 0.00 
1 1 1 8   8  31 o 8.174352 3.673526  -5.861426      17.51280 17.83025      14.7   -18.76491      26.90825 3.620829       23.06683 9.196741 4.285805 10.40236 4.454041 -1.205618      6.181149 0.01 
1 1 1 8   9  0  o 408.1540 4.296666  23283.94       489.9666 163.9356      2.0    23398.69       696.4398 23171.48       689.4479 409.0501 6.093913 407.0615 6.062205 1.988586       8.595702 0.64 
1 1 1 8   9  2  o 604.9839 6.294285  51188.18       1063.901 154.9386      8.5    50745.71       1490.381 51647.93       1519.198 602.0228 8.860815 607.3364 8.953115 -5.313660      12.59652 0.74 
1 1 1 8   9  3  o 565.4435 8.327921  44757.32       1315.639 229.5764      -23.5  45164.88       1875.894 44362.80       1845.662 567.4107 11.83314 562.3669 11.74686 5.043762       16.67369 0.83 
1 1 1 8   9  4  o 250.5107 2.764905  8768.765       193.5162 66.85938      29.7   8539.434       266.3651 9025.112       281.6180 247.1850 3.856954 254.1136 3.966630 -6.928650      5.532653 0.21 
1 1 1 8   9  5  o 420.2549 4.426516  24688.66       519.7393 130.0994      -153.7 24285.65       721.9722 25122.19       748.8068 416.6762 6.201703 423.7807 6.324378 -7.104431      8.857701 0.59 
1 1 1 8   9  6  o 458.4555 4.815131  29387.53       616.7598 88.10175      -66.8  29119.18       863.6464 29666.81       881.0751 456.1579 6.776570 460.4185 6.849349 -4.260651      9.635118 0.49 
1 1 1 8   9  8  o 445.7520 6.646989  27829.04       827.8069 31.76409      -11.3  28703.09       1210.307 27060.73       1134.736 452.0647 9.582614 439.0213 9.251207 13.04340       13.31958 0.22 
1 1 1 8   9  9  o 436.1384 4.602912  26615.42       560.8772 113.9083      168.4  26434.30       786.8918 26802.48       799.6627 434.3056 6.484982 437.3066 6.545004 -3.001038      9.213690 0.66 
1 1 1 8   9  10 o 177.0477 2.126783  4380.845       105.2020 43.53245      70.9   4296.138       145.3478 4474.048       152.4634 175.2900 2.967839 178.8783 3.050684 -3.588272      4.256142 0.14 
1 1 1 8   9  11 o 186.8042 3.157289  4881.137       164.7827 77.03089      -64.1  0.000000       0.000000 4881.137       164.7827 ?        ?        186.8042 3.157289 ?              ?        0.31 
1 1 1 8   9  12 o 211.3272 2.434294  6244.640       143.7273 25.15580      72.0   6187.524       200.7934 6304.653       205.8221 210.2608 3.418064 212.2353 3.471071 -1.974518      4.871499 0.13 
1 1 1 8   9  13 o 185.1560 2.208349  4793.292       114.2395 114.9576      -4.6   4775.041       160.0457 4812.249       163.1161 184.7251 3.101039 185.4386 3.148372 -0.7134399     4.419128 0.45 
1 1 1 8   9  14 o 146.3281 1.902935  2993.280       77.79694 36.06250      114.9  3021.526       109.2424 2964.213       110.8175 146.9668 2.660487 145.5612 2.724909 1.405518       3.808322 0.12 
1 1 1 8   9  15 o 240.2777 3.134074  8082.154       210.3941 75.40616      -110.0 8360.754       372.3382 7951.473       255.0081 243.8583 5.464988 238.2027 3.831745 5.655655       6.674456 0.38 
1 1 1 8   9  16 o 193.5602 2.306155  5240.371       124.7141 48.92447      -66.9  5198.892       173.7322 5284.471       179.1367 192.6760 3.227318 194.2444 3.300847 -1.568314      4.616402 0.20 
1 1 1 8   9  17 o 47.52604 2.006954  316.4337       26.58895 130.5314      63.6   313.7839       31.54653 322.9337       49.40800 47.29756 2.395068 47.84829 3.725233 -0.5507240     4.428737 0.13 
1 1 1 8   9  18 o 130.3529 1.850101  2376.236       67.37939 82.00743      -71.9  2319.222       92.17931 2441.648       98.73590 128.7160 2.563245 132.0573 2.676096 -3.341339      3.705633 0.22 
1 1 1 8   9  19 o 59.76025 1.943925  500.1032       32.41339 93.26965      149.3  534.9249       40.50400 438.0898       54.05256 61.77424 2.351111 55.76977 3.486459 6.004471       4.205130 0.12 
1 1 1 8   9  20 o 111.5218 1.790174  1739.954       55.77839 26.97966      -20.1  1673.357       75.41624 1820.375       82.87543 109.2944 2.469767 113.9770 2.602542 -4.682587      3.587893 0.07 
1 1 1 8   9  21 o 70.89765 1.727329  703.4680       34.21509 25.78135      -66.4  693.3857       45.86148 716.1241       51.38274 70.29547 2.338379 71.40580 2.579807 -1.110329      3.481870 0.04 
1 1 1 8   9  22 o 76.99748 2.017797  831.6148       43.37010 37.16239      35.0   807.5838       49.78086 907.3080       88.34959 75.81985 2.352852 79.96602 3.966853 -4.146172      4.612140 0.09 
1 1 1 8   9  23 o 53.87049 2.162212  408.0987       32.47706 32.82776      131.9  441.8210       37.27159 301.7357       66.19328 56.01573 2.387008 45.50784 5.305555 10.50788       5.817794 0.06 
1 1 1 8   9  24 f 42.19727 2.009863  250.7066       23.62715 25.00221      115.5  257.6500       32.42852 242.8502       34.49480 42.63807 2.736641 41.32820 3.008013 1.309872       4.066613 0.03 
1 1 1 8   9  25 o 49.43330 2.073060  344.7062       28.56783 18.29634      49.1   329.6177       46.15680 354.0753       36.37148 47.91975 3.471077 49.95999 2.614822 -2.040241      4.345765 0.03 
1 1 1 8   9  26 o 27.56019 2.386375  108.3855       18.19430 26.16757      160.9  116.1753       24.65146 99.06474       26.96518 28.32149 3.169719 25.90792 3.841479 2.413565       4.980370 0.03 
1 1 1 8   9  27 o 49.98288 2.327392  355.5479       32.41214 31.53726      -61.3  355.5479       32.41214 0.000000       0.000000 49.98288 2.327392 ?        ?        ?              ?        0.06 
1 1 1 8   9  28 o 16.45909 3.429020  40.87609       15.25588 18.19515      5.0    36.28393       18.69331 50.03466       26.39926 15.33815 4.226933 17.77926 5.068302 -2.441117      6.599594 0.01 
1 1 1 8   9  29 o 26.53078 3.323929  104.5835       24.09915 29.55602      -146.0 137.9391       35.89503 77.20998       32.51743 29.88503 4.433211 21.73692 5.382889 8.148106       6.973440 0.03 
1 1 1 8   9  30 o 15.69812 3.698570  38.14606       15.95325 18.88843      -0.7   42.22391       28.78957 36.33902       19.16472 16.23820 5.414370 15.18102 4.315292 1.057189       6.923666 0.01 
1 1 1 8   10 0  o 156.1089 1.890966  3404.740       82.47497 65.94604      61.6   3376.285       115.9620 3433.867       117.3243 155.4467 2.670075 156.7666 2.678699 -1.319839      3.782159 0.13 
1 1 1 8   10 1  o 215.5179 2.421372  6489.734       145.7994 206.7224      1.5    6514.738       207.0313 6465.132       205.3619 215.9128 3.431996 215.0896 3.417352 0.8232574      4.843232 0.49 
1 1 1 8   10 2  f 370.8210 4.541256  19221.86       470.4908 111.8160      -112.0 19189.20       574.7721 19288.17       819.0886 370.4455 5.553420 371.2130 7.897631 -0.7675171     9.654690 0.48 
1 1 1 8   10 3  o 361.4828 3.838174  18262.89       387.6351 78.23816      161.7  18120.22       543.6776 18410.40       552.8349 359.9814 5.405683 362.8491 5.453290 -2.867767      7.678527 0.35 
1 1 1 8   10 4  o 172.8069 2.896893  4172.854       139.8635 42.01112      72.5   4172.854       139.8635 0.000000       0.000000 172.8069 2.896893 ?        ?        ?              ?        0.10 
1 1 1 8   10 5  f 322.6006 3.989778  14547.37       359.6042 21.45846      70.1   14246.51       606.8821 14710.16       446.4148 319.0554 6.808123 324.3471 4.926264 -5.291656      8.403489 0.10 
1 1 1 8   10 6  o 249.9388 3.207158  8730.810       223.9571 90.56336      -36.1  8385.580       374.3116 8923.307       279.5065 244.8365 5.472001 252.6477 3.959731 -7.811203      6.754426 0.31 
1 1 1 8   10 7  o 308.0807 3.325109  13267.42       286.2076 61.11254      101.7  13181.60       401.6483 13355.95       407.9424 306.9866 4.682909 309.0065 4.725201 -2.019958      6.652606 0.29 
1 1 1 8   10 8  o 233.7022 3.698398  7637.325       241.4834 84.28811      65.7   7637.325       241.4834 0.000000       0.000000 233.7022 3.698398 ?        ?        ?              ?        0.33 
1 1 1 8   10 10 o 100.4259 3.100035  1411.856       86.87661 79.58733      -53.1  0.000000       0.000000 1411.856       86.87661 ?        ?        100.4259 3.100035 ?              ?        0.16 
1 1 1 8   10 11 o 217.1259 3.489206  6598.038       211.6650 106.2307      -3.7   6598.038       211.6650 0.000000       0.000000 217.1259 3.489206 ?        ?        ?              ?        0.49 
1 1 1 8   10 12 o 98.95900 1.814983  1368.811       50.18093 29.53903      89.5   1354.024       59.38241 1405.745       93.85013 98.41116 2.159746 100.1589 3.358531 -1.747711      3.993023 0.07 
1 1 1 8   10 13 o 149.2223 1.911152  3112.803       79.67823 82.07893      -59.0  3072.988       110.4549 3156.000       115.0495 148.2158 2.667349 150.1986 2.741625 -1.982773      3.825083 0.28 
1 1 1 8   10 14 o 94.94502 1.805994  1260.149       47.90703 51.21033      160.4  1174.287       74.96507 1319.421       62.28499 91.55537 2.934442 97.13188 2.295149 -5.576508      3.725407 0.12 
1 1 1 8   10 15 o 111.6957 1.680030  1743.950       52.42809 43.46534      39.9   1738.105       72.36472 1750.408       76.06245 111.4755 2.323468 111.8626 2.433742 -0.3871384     3.364759 0.11 
1 1 1 8   10 16 o 94.58961 2.373092  1252.460       62.66510 63.91757      69.5   0.000000       0.000000 1252.460       62.66510 ?        ?        94.58961 2.373092 ?              ?        0.13 
1 1 1 8   10 17 o 92.76448 1.643769  1203.055       42.60233 78.68469      -52.4  1230.144       58.92766 1173.393       61.66296 93.77090 2.249263 91.54062 2.413119 2.230286       3.298837 0.16 
1 1 1 8   10 18 o 63.45369 1.703138  563.4300       30.16648 78.17946      98.5   544.9027       40.19594 587.3214       45.64547 62.35534 2.311266 64.72033 2.529199 -2.364986      3.426193 0.10 
1 1 1 8   10 19 o 64.52010 1.717749  582.6324       30.93707 39.64318      -57.5  575.5730       41.35260 591.6061       46.62331 64.07814 2.313639 64.93922 2.574820 -0.8610840     3.461592 0.06 
1 1 1 8   10 20 o 83.26854 1.886504  970.3668       43.88837 49.19582      -28.3  957.2507       53.17290 998.4016       77.73866 82.63483 2.305372 84.23949 3.309454 -1.604660      4.033265 0.10 
1 1 1 8   10 21 o 49.53151 2.219261  344.5898       30.63349 22.53429      156.4  394.9589       35.38288 193.8366       61.21314 53.01231 2.395128 36.27825 6.265786 16.73407       6.707959 0.03 
1 1 1 8   10 22 o 26.31628 2.752109  98.46846       19.93606 40.67280      37.7   90.82598       25.67521 110.0721       31.63687 25.06225 3.784581 27.53462 4.249047 -2.472374      5.690120 0.03 
1 1 1 8   10 23 o 15.76920 4.071319  36.74378       18.06015 24.75501      108.0  36.12539       23.98822 37.55294       27.44024 15.85340 4.911254 16.31476 5.277981 -0.4613562     7.209542 0.01 
1 1 1 8   10 24 o 37.83834 2.420009  202.6393       25.44939 18.09421      -148.0 200.3296       39.29527 204.3080       33.40070 37.26159 3.829002 37.81501 3.191164 -0.5534172     4.984454 0.02 
1 1 1 8   10 25 o 8.078689 3.555130  -3.670953      15.54946 26.36474      127.6  -1.374986      21.35235 -6.263363      22.68896 9.811438 4.243908 9.607884 4.258187 0.2035532      6.011897 0.01 
1 1 1 8   10 26 o 14.34393 4.892977  28.96711       23.51094 13.23213      -6.9   0.000000       0.000000 28.96711       23.51094 ?        ?        14.34393 4.892977 ?              ?        0.01 
1 1 1 8   10 27 f 23.76802 2.439342  81.28343       15.96894 24.59974      -90.7  79.05970       20.84745 84.44067       24.84074 23.15767 3.316745 23.73104 3.880595 -0.5733719     5.104882 0.02 
1 1 1 8   10 28 o 22.19078 2.983752  72.41635       18.03057 18.22423      88.1   88.74438       21.65409 35.50169       32.55910 24.49777 3.243361 15.69463 5.721120 8.803136       6.576519 0.02 
1 1 1 8   10 29 o 30.85313 2.851342  139.1781       24.30078 23.57477      115.7  133.8714       36.73965 143.3054       32.40082 29.22642 4.655364 30.76622 3.853695 -1.539799      6.043458 0.03 
1 1 1 8   10 30 o 22.28589 3.403566  75.03181       20.52113 15.48518      -44.5  33.03815       29.66446 113.5711       28.41817 14.88677 5.455475 27.25244 3.838539 -12.36567      6.670577 0.01 
1 1 1 8   11 0  o 574.3811 6.903177  46162.00       1107.797 40.89057      -138.3 45810.48       1345.220 46902.72       1952.724 571.9645 8.418089 578.0043 12.09202 -6.039795      14.73368 0.31 
1 1 1 8   11 1  o 272.1268 2.964861  10347.99       225.4169 139.5252      55.8   10466.32       322.6406 10235.16       315.0696 273.6354 4.220228 270.5988 4.167445 3.036621       5.931098 0.46 
1 1 1 8   11 2  o 143.4462 1.794047  2874.811       71.90078 58.67639      146.3  2854.746       101.1213 2895.329       102.2542 142.9365 2.532147 143.9487 2.542510 -1.012268      3.588331 0.11 
1 1 1 8   11 3  o 271.0129 4.197715  10267.24       317.8438 146.4007      -110.8 0.000000       0.000000 10267.24       317.8438 ?        ?        271.0129 4.197715 ?              ?        0.50 
1 1 1 8   11 4  o 272.2477 2.968798  10357.85       225.8165 93.94736      -1.0   10359.41       319.1075 10356.29       319.5984 272.2179 4.195749 272.1767 4.202841 0.4125977E-01  5.938702 0.36 
1 1 1 8   11 5  o 264.9771 3.363108  9813.726       248.9774 115.1648      43.3   9579.155       422.4741 9938.546       308.1819 261.6521 5.779165 266.6196 4.137177 -4.967529      7.107389 0.42 
1 1 1 8   11 6  o 244.0412 3.117410  8324.430       212.5533 75.09723      159.7  8272.907       362.5142 8351.421       262.3883 243.1512 5.336270 244.4004 3.842659 -1.249176      6.575850 0.29 
1 1 1 8   11 7  o 131.2109 1.731129  2405.556       63.46144 123.3173      -73.6  2436.946       89.69939 2374.099       89.79675 132.0501 2.431308 130.3354 2.465967 1.714661       3.462983 0.28 
1 1 1 8   11 8  o 235.8447 2.643826  7775.151       174.2086 63.47920      84.1   7849.289       248.0159 7702.951       244.7530 236.8906 3.747321 234.6731 3.732965 2.217484       5.289371 0.28 
1 1 1 8   11 10 o 103.8698 2.166374  1508.200       62.86859 52.05127      -68.6  1508.200       62.86859 0.000000       0.000000 103.8698 2.166374 ?        ?        ?              ?        0.13 
1 1 1 8   11 12 o 100.3007 2.158913  1406.601       60.49923 13.24693      -35.4  1406.601       60.49923 0.000000       0.000000 100.3007 2.158913 ?        ?        ?              ?        0.03 
1 1 1 8   11 13 o 85.84930 1.532099  1030.069       36.74807 92.99216      91.9   1018.473       49.62685 1044.146       54.67894 85.34709 2.081216 86.37915 2.267651 -1.032059      3.077937 0.19 
1 1 1 8   11 14 o 50.12398 2.468933  352.3037       34.46888 72.11092      -74.0  0.000000       0.000000 352.3037       34.46888 ?        ?        50.12398 2.468933 ?              ?        0.09 
1 1 1 8   11 15 o 131.5411 2.119891  2419.831       77.90865 55.34721      64.0   2411.976       133.5344 2423.884       95.92772 131.1348 3.648268 131.6137 2.608748 -0.4789124     4.485022 0.16 
1 1 1 8   11 16 o 138.7383 2.127646  2692.252       82.47202 12.42867      -63.4  2695.776       100.6843 2685.066       143.7722 138.7867 2.596589 138.3257 3.723543 0.4610291      4.539499 0.04 
1 1 1 8   11 17 o 88.97919 1.890105  1107.270       46.98781 76.10853      -75.1  1101.718       74.33242 1110.965       60.64025 88.62801 3.006253 89.06053 2.439350 -0.4325256     3.871432 0.15 
1 1 1 8   11 18 f 153.4880 2.008738  3295.912       86.14072 55.52505      143.5  3270.004       119.0349 3324.395       124.8132 152.7783 2.788699 154.0257 2.900391 -1.247360      4.023570 0.18 
1 1 1 8   11 19 o 105.6282 1.738572  1560.754       51.30778 62.25876      57.6   1566.623       70.12595 1553.994       75.26682 105.7642 2.373173 105.3153 2.558003 0.4488449      3.489316 0.16 
1 1 1 8   11 20 o 108.4475 2.038490  1646.964       61.76450 37.69569      -134.0 1633.752       72.35110 1682.463       118.5949 107.9609 2.398656 109.1893 3.893777 -1.228401      4.573298 0.10 
1 1 1 8   11 21 o 65.33393 1.727008  598.1465       31.49654 21.97966      21.7   639.6703       42.98851 550.0227       46.27896 67.48817 2.283177 62.51421 2.655735 4.973965       3.502260 0.04 
1 1 1 8   11 22 o 48.09446 1.879426  324.8056       25.20545 28.45173      -175.7 320.8476       32.79856 330.5149       39.39220 47.71049 2.468936 48.33877 2.930548 -0.6282768     3.831939 0.05 
1 1 1 8   11 23 o 18.63585 4.169307  51.51383       21.16442 42.93132      2.6    51.18050       32.60205 51.75663       27.82450 18.66504 5.715470 18.63084 5.165746 0.3420258E-01  7.703995 0.03 
1 1 1 8   11 24 o 29.78882 2.938083  127.0063       24.13477 8.919532      171.3  131.3479       26.67375 107.4027       56.68000 30.23054 3.206973 26.07537 7.424220 4.155172       8.087256 0.01 
1 1 1 8   11 25 o 25.36186 2.487053  91.98766       17.39654 9.482369      -107.4 79.62934       23.13202 108.0776       26.39434 23.25180 3.683400 27.20544 3.557673 -3.953638      5.120984 0.01 
1 1 1 8   11 26 o 11.42026 3.824066  18.13581       14.35890 18.18595      42.5   20.69547       18.60765 14.36800       22.57590 12.40413 4.347007 11.94700 4.669328 0.4571323      6.379584 0.01 
1 1 1 8   11 27 o 9.252041 4.155146  -7.784455      22.36555 22.43369      177.1  2.541837       31.67295 -18.05449      31.58656 11.99876 5.179332 10.33314 4.754692 1.665620       7.030830 0.01 
1 1 1 8   11 28 f 34.09715 2.215677  166.5307       20.99312 29.58157      -55.4  211.5970       39.99908 149.3974       24.66294 37.55700 3.867172 32.05930 2.780947 5.497700       4.763265 0.04 
1 1 1 8   11 29 o 14.83362 3.876029  34.24350       16.23844 32.56175      114.9  27.67184       28.97342 37.25313       19.60734 14.18767 5.354059 15.36512 4.363912 -1.177450      6.907219 0.02 
1 1 1 8   12 0  o 212.6695 2.399266  6319.592       142.5589 161.3290      175.0  6547.658       208.3530 6118.837       195.4797 216.4471 3.445380 209.2421 3.343810 7.204987       4.801220 0.47 
1 1 1 8   12 1  o 453.1995 5.486606  28726.83       694.7108 180.0259      146.8  28940.23       858.1992 28321.15       1183.247 454.7373 6.754865 449.4563 9.422740 5.281067       11.59380 0.77 
1 1 1 8   12 2  o 141.5117 1.781811  2797.848       70.44733 60.66605      -97.9  2799.824       99.68382 2795.876       99.57142 141.5520 2.520564 141.4522 2.519499 0.9980774E-01  3.563863 0.13 
1 1 1 8   12 3  o 84.86209 1.414040  1006.117       33.52634 67.43289      -52.9  1028.309       47.76667 984.5699       47.06787 85.78896 1.992887 83.94453 2.006880 1.844437       2.828279 0.09 
1 1 1 8   12 4  o 424.6899 5.171665  25231.04       613.6393 82.04910      -168.0 24979.14       1053.255 25360.49       755.0159 421.9769 8.933752 425.6263 6.349168 -3.649384      10.96010 0.49 
1 1 1 8   12 5  o 128.6184 1.700547  2311.353       61.10866 140.2198      59.9   2359.934       87.08389 2264.224       85.77243 129.9514 2.398535 127.2887 2.411832 2.662704       3.401455 0.30 
1 1 1 8   12 6  o 214.1446 2.431118  6409.003       145.4535 63.28848      -119.5 6552.819       209.3793 6274.865       202.2124 216.4839 3.461764 211.8453 3.416474 4.638596       4.863754 0.24 
1 1 1 8   12 7  o 238.0589 3.058793  7923.665       203.4442 10.56397      -158.2 7680.894       337.8289 8061.805       254.8349 234.1962 5.163048 240.0687 3.799379 -5.872513      6.410332 0.05 
1 1 1 8   12 8  o 309.1499 3.348726  13368.46       289.2408 57.57158      -101.9 13392.28       409.0789 13344.65       409.0175 309.2253 4.735014 308.6736 4.742766 0.5517273      6.701805 0.35 
1 1 1 8   12 9  o 91.93258 2.186931  1181.461       56.17142 35.75092      160.8  0.000000       0.000000 1181.461       56.17142 ?        ?        91.93258 2.186931 ?              ?        0.08 
1 1 1 8   12 10 o 162.3566 2.308465  3685.714       104.7138 61.38702      -30.3  3621.554       124.7736 3838.537       192.5681 160.9042 2.775521 165.4639 4.168849 -4.559677      5.008276 0.25 
1 1 1 8   12 11 o 141.8548 1.837555  2812.858       72.82746 44.98643      16.6   2725.606       98.95731 2915.954       107.5678 139.5967 2.537242 144.3797 2.666646 -4.782990      3.680842 0.16 
1 1 1 8   12 12 o 125.9214 1.974167  2216.816       69.45350 64.88171      -127.6 2192.720       84.03603 2268.747       123.3684 125.2109 2.402218 127.2334 3.473749 -2.022491      4.223456 0.20 
1 1 1 8   12 13 o 106.5471 1.855040  1587.077       55.22120 75.62324      176.6  1494.165       86.05899 1652.108       71.99789 103.2754 2.985690 108.6817 2.371115 -5.406281      3.812680 0.21 
1 1 1 8   12 14 o 50.49319 2.012656  357.0760       28.33625 25.40815      -54.1  371.0586       47.25849 349.2271       35.40708 51.36434 3.310751 49.89520 2.548363 1.469139       4.177946 0.03 
1 1 1 8   12 15 f 118.1161 1.724910  1950.506       56.92286 43.93025      150.6  1944.212       78.19167 1957.602       83.02798 117.8832 2.374092 118.2777 2.512527 -0.3944931     3.456748 0.12 
1 1 1 8   12 16 o 161.4072 2.044585  3644.002       92.20169 34.37923      175.3  3567.426       125.9646 3732.380       135.3237 159.6101 2.824732 163.2381 2.967164 -3.627960      4.096726 0.13 
1 1 1 8   12 17 o 163.0991 2.076024  3721.772       94.60080 68.01807      17.7   3683.143       130.5634 3764.464       137.2590 162.1353 2.882259 163.8958 2.997522 -1.760422      4.158432 0.24 
1 1 1 8   12 18 o 27.92879 2.614018  110.2168       20.16025 27.40850      -66.3  102.0624       25.63885 123.4254       32.63106 26.73607 3.517586 29.34790 4.090646 -2.611824      5.395072 0.02 
1 1 1 8   12 19 o 24.27478 3.529782  84.54132       23.23853 3.664825      169.6  73.96307       25.53216 135.6092       56.09892 22.55324 4.206686 30.22470 6.807398 -7.671453      8.002305 0.00 
1 1 1 8   12 20 o 36.06638 2.166648  182.9485       21.73175 51.16552      -16.5  169.7340       27.62582 204.4006       35.19859 34.64144 2.880394 37.96130 3.353183 -3.319866      4.420464 0.05 
1 1 1 8   12 21 f 125.7152 1.848941  2214.756       64.94138 76.72959      -140.2 2266.826       90.66098 2159.884       93.06830 127.0026 2.555035 123.9310 2.687887 3.071625       3.708495 0.30 
1 1 1 8   12 22 o 68.19556 1.995570  653.2466       37.98101 12.60030      -45.2  620.4680       61.15825 673.8253       48.45825 66.14011 3.320247 69.15233 2.512306 -3.012222      4.163619 0.03 
1 1 1 8   12 23 o 28.76904 2.640207  117.7732       20.98498 27.65600      -52.2  101.0250       26.02518 148.9009       35.47992 26.40293 3.623496 32.02064 4.056816 -5.617708      5.439437 0.03 
1 1 1 8   12 24 o 8.919476 3.733918  2.477836       15.61256 45.17074      67.8   -2.242262      20.25488 9.387609       24.50677 9.468328 4.114242 11.74049 4.771612 -2.272163      6.300418 0.01 
1 1 1 8   12 25 o 14.27963 3.832734  30.60020       15.60944 33.31516      -23.0  20.03060       19.74812 48.19923       25.48243 12.45828 4.467192 17.73131 4.953748 -5.273029      6.670489 0.02 
1 1 1 8   12 26 o 24.81322 2.614928  88.79800       17.85591 5.769166      -47.9  93.27813       20.40537 74.15443       36.89119 25.33706 2.936887 21.47489 5.945779 3.862171       6.631561 0.01 
1 1 1 8   12 27 o 23.35393 2.909986  79.85251       18.57646 4.684645      -115.9 76.35060       29.19979 82.23351       24.07722 21.98930 4.880337 23.33587 3.825362 -1.346569      6.200894 0.00 
1 1 1 8   12 28 o 29.63953 4.318610  135.4564       34.71166 7.521601      28.2   135.4564       34.71166 0.000000       0.000000 29.63953 4.318610 ?        ?        ?              ?        0.01 
1 1 1 8   12 29 f 30.60595 3.841820  142.7134       32.12944 14.78705      7.4    0.000000       0.000000 142.7134       32.12944 ?        ?        30.60595 3.841820 ?              ?        0.02 
1 1 1 8   12 30 o 15.86176 4.316654  40.27292       19.63658 7.811790      -161.1 29.63885       28.41300 49.99647       27.16937 14.25974 5.318517 17.33902 5.198498 -3.079279      7.437137 0.01 
1 1 1 8   13 0  o 191.1982 2.211236  5107.979       118.1217 69.34352      -161.6 5107.330       166.9629 5108.630       167.1359 191.1639 3.126103 191.1881 3.128946 -0.2424622E-01 4.422988 0.22 
1 1 1 8   13 1  o 250.2142 2.762173  8749.220       193.0961 158.4230      -0.4   8567.947       267.7946 8945.542       278.6895 247.5633 3.871726 252.9561 3.943344 -5.392792      5.526321 0.54 
1 1 1 8   13 2  o 256.9898 3.249342  9231.231       233.3040 67.87869      -160.8 9243.744       286.8142 9206.760       401.1007 257.1267 3.992480 256.5056 5.596877 0.6210938      6.874949 0.28 
1 1 1 8   13 3  o 284.4856 3.574058  11314.60       284.0748 121.0126      -145.6 11580.54       504.9235 11191.44       343.6156 287.5756 6.284385 282.8802 4.347699 4.695343       7.641726 0.51 
1 1 1 8   13 4  o 106.9585 1.540698  1598.395       46.04089 72.77041      -145.9 1617.234       65.26920 1579.737       64.95525 107.5781 2.171568 106.3234 2.186626 1.254700       3.081727 0.14 
1 1 1 8   13 5  o 48.79046 1.376724  332.8621       18.74814 75.99739      -173.3 344.6398       25.66184 319.3792       27.45682 49.62813 1.854015 47.76198 2.062443 1.866150       2.773273 0.07 
1 1 1 8   13 6  o 212.2000 2.414062  6293.915       143.1214 30.56553      -43.9  6358.522       203.6468 6230.860       201.1841 213.2249 3.418447 211.0740 3.411521 2.150833       4.829520 0.14 
1 1 1 8   13 7  o 143.1223 1.824487  2862.657       72.95567 41.21764      -56.6  2824.599       101.0156 2904.153       105.4788 142.1410 2.543657 144.1253 2.619474 -1.984375      3.651279 0.13 
1 1 1 8   13 8  f 96.07238 2.186649  1290.278       58.69330 114.7400      -103.2 0.000000       0.000000 1290.278       58.69330 ?        ?        96.07238 2.186649 ?              ?        0.27 
1 1 1 8   13 9  o 142.2824 2.575322  2831.326       102.3750 58.22116      45.4   2984.892       144.7020 2677.427       144.8582 146.0138 3.547072 138.2203 3.754593 7.793472       5.165142 0.22 
1 1 1 8   13 10 o 38.97395 2.556213  213.3714       27.68078 61.43114      -168.7 0.000000       0.000000 213.3714       27.68078 ?        ?        38.97395 2.556213 ?              ?        0.07 
1 1 1 8   13 11 o 83.87881 1.478806  983.2924       34.65567 51.56494      124.1  991.9469       47.24875 973.2150       50.98532 84.23099 2.007741 83.39661 2.190090 0.8343811      2.971114 0.12 
1 1 1 8   13 12 o 30.98707 1.752373  134.6564       15.10930 28.33987      121.2  107.5865       18.30529 192.5237       26.76396 27.63053 2.394872 37.00414 2.605398 -9.373610      3.538857 0.02 
1 1 1 8   13 13 o 33.88517 2.453551  161.4714       23.07087 92.97545      -69.1  172.9061       38.04286 154.8196       29.01536 34.89187 3.973155 33.09912 3.176571 1.792747       5.086901 0.08 
1 1 1 8   13 14 o 61.69177 3.090342  534.3397       53.09573 50.98539      -169.5 0.000000       0.000000 534.3397       53.09573 ?        ?        61.69177 3.090342 ?              ?        0.07 
1 1 1 8   13 15 o 154.4509 1.978443  3336.290       85.37382 26.84228      150.9  3295.079       117.1160 3383.024       124.7156 153.4135 2.732384 155.4294 2.871949 -2.015884      3.964091 0.10 
1 1 1 8   13 16 o 74.40826 2.480386  775.9061       51.49247 55.97374      106.8  0.000000       0.000000 775.9061       51.49247 ?        ?        74.40826 2.480386 ?              ?        0.10 
1 1 1 8   13 17 o 8.905623 3.754040  1.042628       15.95267 20.03554      -77.6  1.025633       18.99809 1.083262       29.37589 9.685822 4.090550 11.97127 5.072580 -2.285446      6.516415 0.00 
1 1 1 8   13 18 o 94.44179 1.920878  1248.148       50.68447 69.16675      -89.8  1195.654       57.90771 1420.068       104.7963 92.40524 2.242999 100.4241 3.741601 -8.018822      4.362410 0.16 
1 1 1 8   13 19 o 165.0811 2.103308  3817.068       97.00880 50.69069      86.0   3665.619       130.4216 4004.621       145.1376 161.5830 2.888970 168.8329 3.076890 -7.249893      4.220592 0.21 
1 1 1 8   13 20 o 32.66328 2.597914  150.7919       23.51283 14.59823      -44.5  191.5449       35.16276 117.8317       31.62260 36.68988 3.471537 28.57432 4.076492 8.115562       5.354377 0.01 
1 1 1 8   13 21 o 66.32761 1.994235  617.7010       36.91373 45.45845      -123.3 623.9055       59.99779 613.9219       46.82518 66.38461 3.244701 66.01943 2.543372 0.3651733      4.122721 0.10 
1 1 1 8   13 22 o 36.55300 2.065676  188.2978       21.00995 22.13392      -5.7   216.8634       27.65575 149.3105       32.30912 39.15219 2.541983 32.21286 3.654419 6.939331       4.451568 0.03 
1 1 1 8   13 23 o 17.77128 3.585705  46.63122       17.18875 21.26163      -80.9  60.63079       22.17630 25.56409       27.20410 20.20793 4.068783 14.36114 5.230355 5.846795       6.626584 0.01 
1 1 1 8   13 24 o 40.64553 1.976784  233.3781       22.38094 29.03404      37.0   225.2665       26.88233 251.7011       40.40271 39.81853 2.427953 41.73473 3.497118 -1.916199      4.257321 0.05 
1 1 1 8   13 25 o 33.58360 2.323239  160.7402       21.66441 10.09833      49.4   180.7742       24.38054 85.55546       47.23071 35.58008 2.467887 22.90874 6.850772 12.67134       7.281727 0.02 
1 1 1 8   13 26 o 47.71022 2.175680  324.0393       28.92497 17.50465      -9.1   324.0393       28.92497 0.000000       0.000000 47.71022 2.175680 ?        ?        ?              ?        0.04 
1 1 1 8   13 27 o 19.60319 3.259101  57.45109       17.22339 8.626321      166.7  45.41314       29.13620 63.91710       21.35378 16.90309 5.436028 20.44580 3.880071 -3.542715      6.678723 0.01 
1 1 1 8   13 28 o 24.99863 3.070264  92.64312       20.99404 26.74731      -160.6 0.000000       0.000000 92.64312       20.99404 ?        ?        24.99863 3.070264 ?              ?        0.03 
1 1 1 8   13 29 o 27.06070 2.922616  108.3133       21.74627 22.75638      51.0   66.91659       29.86531 155.0311       31.72675 19.98833 5.272756 31.98789 3.613172 -11.99956      6.391945 0.03 
1 1 1 8   14 0  o 195.5325 2.245897  5342.646       122.6930 152.7560      136.8  5474.008       177.3325 5222.018       169.9322 197.8892 3.207416 193.2831 3.146813 4.606140       4.493322 0.48 
1 1 1 8   14 1  o 52.09420 1.620562  379.5386       23.55794 101.0417      83.8   351.3885       44.40147 390.5676       27.79228 50.03506 3.192890 52.83597 1.885735 -2.800903      3.708173 0.10 
1 1 1 8   14 2  o 70.08656 1.904913  686.8893       37.26643 29.77302      -33.1  686.8893       37.26643 0.000000       0.000000 70.08656 1.904913 ?        ?        ?              ?        0.04 
1 1 1 8   14 3  o 186.8240 2.501824  4878.338       130.5871 57.92704      -91.3  4844.433       159.9256 4946.175       226.2125 186.1489 3.075011 188.0226 4.306217 -1.873642      5.291427 0.22 
1 1 1 8   14 4  f 223.2718 2.516826  6968.003       156.9993 172.5752      99.9   7019.177       223.0478 6917.753       221.0272 224.0228 3.563649 222.3989 3.557151 1.623917       5.035168 0.64 
1 1 1 8   14 5  o 136.2424 1.757665  2593.898       66.90511 93.21881      -31.7  2621.438       94.64996 2566.395       94.58630 136.9409 2.473867 135.4947 2.498591 1.446243       3.516102 0.28 
1 1 1 8   14 6  o 163.8486 2.829407  3754.228       129.5236 43.38481      72.8   0.000000       0.000000 3754.228       129.5236 ?        ?        163.8486 2.829407 ?              ?        0.16 
1 1 1 8   14 7  o 165.0515 4.120178  3815.621       189.9967 96.18072      -53.4  0.000000       0.000000 3815.621       189.9967 ?        ?        165.0515 4.120178 ?              ?        0.39 
1 1 1 8   14 8  o 119.4544 1.648498  1994.346       55.01755 37.58088      137.0  1971.674       75.91822 2019.423       79.84322 118.7461 2.288314 120.1708 2.378090 -1.424644      3.300257 0.13 
1 1 1 8   14 9  o 83.21554 1.452470  967.7733       33.76933 89.30418      178.3  937.4570       45.28537 1005.747       50.68330 81.88692 1.979396 84.78446 2.141340 -2.897537      2.916049 0.21 
1 1 1 8   14 10 o 210.3994 2.778517  6194.166       163.3309 95.38200      -100.9 6072.910       272.3878 6262.240       204.0922 208.0153 4.686855 211.4578 3.454553 -3.442505      5.822418 0.49 
1 1 1 8   14 11 o 177.8667 2.136189  4424.129       106.1562 62.01499      121.3  4445.736       149.4175 4402.106       150.8477 178.2091 3.000964 177.3271 3.044758 0.8820343      4.275083 0.29 
1 1 1 8   14 12 o 157.3772 2.827571  3466.773       124.3272 39.03407      151.2  0.000000       0.000000 3466.773       124.3272 ?        ?        157.3772 2.827571 ?              ?        0.17 
1 1 1 8   14 13 o 139.7934 1.847509  2732.437       72.15794 57.29299      55.5   2732.498       99.69565 2732.370       104.5724 139.7370 2.553607 139.7215 2.678817 0.1547241E-01  3.700942 0.20 
1 1 1 8   14 14 o 64.67994 1.539596  584.8216       27.82192 53.36700      -1.3   582.5761       35.80849 588.2418       44.19372 64.51003 1.989148 64.78844 2.445866 -0.2784195     3.152614 0.08 
1 1 1 8   14 15 o 115.8593 1.927321  1877.488       62.38724 53.50066      2.2    1877.328       75.61142 1877.828       110.4235 115.8209 2.336627 115.6671 3.420726 0.1538773      4.142607 0.15 
1 1 1 8   14 16 o 62.71111 1.745658  550.4474       30.55566 68.82711      -91.5  561.1235       36.13238 523.6452       57.24990 63.29399 2.045946 60.99915 3.372357 2.294838       3.944450 0.10 
1 1 1 8   14 17 o 33.86499 2.304112  161.3201       21.67061 69.29519      -133.4 160.9868       23.62308 163.0901       54.43729 33.80702 2.519138 33.40714 6.055296 0.3998795      6.558404 0.06 
1 1 1 8   14 18 o 71.86754 1.631649  722.5680       32.76199 22.57572      -85.2  730.4837       43.08998 711.7227       50.43767 72.19099 2.138758 71.20777 2.539292 0.9832230      3.319983 0.04 
1 1 1 8   14 19 o 120.1683 1.794075  2021.940       60.23396 25.43419      -93.4  2008.038       81.64558 2038.542       89.22559 119.6363 2.442637 120.4958 2.650371 -0.8594971     3.604295 0.09 
1 1 1 8   14 20 o 14.48471 4.573043  29.55716       20.69647 30.45480      -81.4  -6.790965      30.56708 60.32678       28.12380 11.37910 4.996800 20.15003 5.015444 -8.770926      7.079738 0.01 
1 1 1 8   14 21 o 72.34005 1.914286  734.7898       38.65580 82.39787      109.2  803.4192       61.93801 691.0029       49.47368 75.38544 2.946429 70.01481 2.533319 5.370636       3.885763 0.22 
1 1 1 8   14 22 o 44.60159 1.819621  279.7574       22.62712 29.42366      -48.2  260.5055       29.02280 309.5957       36.13187 42.92355 2.430023 46.72208 2.780521 -3.798531      3.692737 0.05 
1 1 1 8   14 23 o 61.19168 1.651995  526.3082       28.21723 33.01176      -144.3 536.4836       37.42168 512.8984       42.95940 61.64231 2.176284 60.14737 2.562282 1.494938       3.361770 0.08 
1 1 1 8   14 24 o 25.30615 2.729769  92.20639       18.99524 12.20083      -13.3  98.78268       20.84056 59.92701       46.17230 26.15395 2.900801 19.88734 6.854595 6.266605       7.443126 0.01 
1 1 1 8   14 25 o 25.02959 2.485555  90.08610       17.15213 36.08007      -120.4 83.20319       20.00368 109.1978       33.33293 23.86568 3.071138 26.73818 4.629595 -2.872499      5.555632 0.04 
1 1 1 8   14 26 o 37.45113 2.178664  200.2953       22.69796 21.47405      39.5   222.8643       37.06792 186.7566       28.70982 38.89584 3.446661 35.86346 2.889729 3.032379       4.497777 0.04 
1 1 1 8   14 27 o 10.60721 4.211017  10.99680       18.61751 25.22064      169.1  0.000000       0.000000 10.99680       18.61751 ?        ?        10.60721 4.211017 ?              ?        0.01 
1 1 1 8   14 28 o 23.55232 4.537182  88.19086       28.77311 5.744290      -132.6 0.000000       0.000000 88.19086       28.77311 ?        ?        23.55232 4.537182 ?              ?        0.01 
1 1 1 8   14 29 o 23.00511 3.340198  80.16534       20.84180 2.493307      57.1   91.59017       29.99106 69.49471       28.98423 23.79824 4.677474 20.40039 5.099533 3.397850       6.919826 0.00 
1 1 1 8   15 1  o 332.7958 3.560193  15489.88       331.0261 114.7043      -95.3  15769.35       476.5659 15229.34       460.1487 335.5793 5.082963 329.7972 4.993906 5.782135       7.125701 0.64 
1 1 1 8   15 2  o 189.6875 2.196762  5028.867       116.4213 62.85581      -171.2 5027.187       164.5000 5030.554       164.7896 189.6096 3.105237 189.6729 3.109667 -0.6324768E-01 4.394601 0.27 
1 1 1 8   15 3  o 391.3646 4.145165  21437.75       453.2463 172.0647      98.6   21451.34       641.3115 21424.19       640.6630 391.1114 5.868915 390.8643 5.866686 0.2470703      8.298324 0.83 
1 1 1 8   15 4  o 221.9793 2.498058  6888.923       154.9265 78.07967      -0.1   6845.516       217.5079 6933.625       220.7260 221.1922 3.519609 222.6082 3.548963 -1.416000      4.998279 0.38 
1 1 1 8   15 5  o 172.8074 2.361017  4175.051       113.9914 58.23537      65.7   4064.776       137.0226 4422.912       205.4268 170.4760 2.876855 177.7121 4.137419 -7.236023      5.039299 0.24 
1 1 1 8   15 6  o 79.22102 3.164817  879.6170       69.90768 84.67905      -150.2 0.000000       0.000000 879.6170       69.90768 ?        ?        79.22102 3.164817 ?              ?        0.19 
1 1 1 8   15 7  o 28.84219 1.627540  116.6378       13.06187 135.8717      149.2  104.2240       16.70345 136.1774       20.95613 27.21169 2.216223 31.10979 2.430306 -3.898102      3.289078 0.11 
1 1 1 8   15 8  o 214.3125 2.445013  6424.225       146.3995 35.02517      137.7  6489.720       208.1022 6360.050       205.9941 215.2669 3.460099 213.1055 3.459787 2.161423       4.893098 0.22 
1 1 1 8   15 9  o 106.4382 1.576012  1583.487       46.86708 88.69605      -64.5  1635.525       66.05267 1530.727       66.50983 108.1456 2.186104 104.6188 2.275439 3.526733       3.155419 0.27 
1 1 1 8   15 10 o 149.7612 2.219509  3136.826       92.86818 73.96433      116.4  3212.149       164.6752 3101.698       112.4570 151.3135 3.898539 148.8779 2.703618 2.435577       4.744276 0.30 
1 1 1 8   15 11 o 225.6963 2.573366  7127.891       162.2695 97.28135      -2.7   6926.218       223.0717 7354.540       236.4824 222.3033 3.591598 229.0519 3.695338 -6.748611      5.153164 0.54 
1 1 1 8   15 12 o 98.29106 1.790147  1350.792       49.16020 17.87885      145.1  1451.196       80.66744 1291.471       62.00449 101.7719 2.839777 96.08071 2.309809 5.691193       3.660540 0.05 
1 1 1 8   15 13 o 11.93666 3.369597  20.49283       11.72643 43.85944      -71.7  22.85119       13.26046 12.03239       25.11601 12.61302 3.590933 12.42639 4.904357 0.1866322      6.078447 0.01 
1 1 1 8   15 14 o 150.7518 1.942522  3178.684       81.81617 25.58020      176.3  3135.206       112.0718 3228.298       119.7173 149.6328 2.680764 151.8186 2.822418 -2.185715      3.892626 0.10 
1 1 1 8   15 15 o 96.40041 2.163932  1300.490       58.28184 36.46878      39.0   1300.490       58.28184 0.000000       0.000000 96.40041 2.163932 ?        ?        ?              ?        0.09 
1 1 1 8   15 16 o 165.0948 2.361641  3816.610       108.9327 46.93087      -106.2 3903.504       134.8332 3653.294       184.8478 166.8649 2.892152 161.0860 4.110558 5.778946       5.026054 0.19 
1 1 1 8   15 17 o 49.82343 1.870733  347.8906       25.99466 21.44466      -153.9 355.6711       30.19371 325.6073       51.09779 50.35252 2.151227 47.94494 3.846851 2.407581       4.407498 0.03 
1 1 1 8   15 18 o 35.88034 1.944495  180.8163       19.41996 40.09660      132.4  155.8040       23.42175 235.8374       34.73818 33.22981 2.542087 40.84896 3.066170 -7.619156      3.982914 0.04 
1 1 1 8   15 19 o 85.59165 1.988433  1026.968       47.55029 28.70101      7.9    1015.207       78.49502 1033.786       59.76385 84.77382 3.320552 85.75358 2.497114 -0.9797592     4.154714 0.08 
1 1 1 8   15 20 o 59.11512 1.666519  490.0872       27.49705 8.988611      167.5  521.0075       36.41927 449.0921       41.93482 60.87613 2.144630 56.41236 2.668224 4.463764       3.423282 0.02 
1 1 1 8   15 21 o 17.08820 3.497403  42.94547       16.13461 33.63149      -156.7 27.72703       20.18107 69.90532       26.86073 14.04150 4.524930 21.66981 4.580163 -7.628310      6.438391 0.02 
1 1 1 8   15 22 o 47.92085 2.045539  323.7823       27.32391 13.30761      -30.8  325.2253       39.54316 322.4637       37.79948 47.78338 2.976776 47.61618 2.854426 0.1671982      4.124190 0.03 
1 1 1 8   15 23 o 14.55040 3.962225  31.67645       16.53836 37.70806      163.2  30.47567       17.70549 39.89405       46.31788 14.31905 4.172004 17.80640 6.758186 -3.487352      7.942210 0.02 
1 1 1 8   15 24 o 21.95989 2.526845  69.50094       15.22089 47.84652      -42.4  58.66462       18.98210 89.01599       25.47349 19.85217 3.552813 24.44733 3.857202 -4.595167      5.244091 0.05 
1 1 1 8   15 25 o 12.10563 3.632835  21.79103       13.26368 14.56470      -167.1 25.77053       16.73511 15.06832       21.75135 13.15602 4.106360 11.82694 4.594383 1.329075       6.162025 0.01 
1 1 1 8   15 27 o 11.10780 3.858786  17.36940       14.64454 18.33500      36.9   10.31440       23.62854 21.76973       18.66083 11.29195 4.648308 12.34601 4.351079 -1.054057      6.366998 0.01 
1 1 1 8   15 28 o 22.71911 3.253289  77.77177       20.06156 20.98167      148.6  64.28117       28.19296 91.60927       28.55312 19.65553 5.092969 24.01163 4.418976 -4.356102      6.742825 0.02 
1 1 1 8   15 29 o 13.42970 4.343246  28.25513       18.58243 22.19910      -9.4   12.21839       26.00286 44.99300       26.56521 11.72765 4.856650 16.41772 5.180698 -4.690079      7.101175 0.01 
1 1 1 8   16 0  f 139.9431 1.769067  2736.833       69.16822 50.56289      -91.5  2816.371       99.87983 2663.537       95.88000 141.9345 2.518715 138.0310 2.486226 3.903488       3.539102 0.18 
1 1 1 8   16 1  o 47.09005 1.472287  310.1590       19.34633 128.4923      43.2   340.3121       31.22678 291.3754       24.64618 49.28823 2.273761 45.61841 1.938159 3.669823       2.987717 0.16 
1 1 1 8   16 2  o 209.2362 2.376045  6120.624       138.9000 74.05557      77.8   6058.597       194.3741 6185.352       198.5615 208.0932 3.343255 210.2551 3.380163 -2.161911      4.754246 0.36 
1 1 1 8   16 3  o 254.6274 2.805597  9068.111       199.5911 29.13729      -76.8  8967.563       278.9554 9173.576       285.6942 253.0622 3.945451 255.9447 3.995253 -2.882553      5.615036 0.19 
1 1 1 8   16 4  f 289.6949 3.144718  11743.57       254.5267 65.15456      -3.1   11735.27       359.4345 11751.92       360.4780 289.3472 4.446207 289.5502 4.455988 -0.2030029     6.294806 0.49 
1 1 1 8   16 5  o 116.7640 1.888125  1905.887       61.59570 93.36233      -141.4 1934.259       74.68727 1845.553       108.9131 117.6117 2.272925 114.7625 3.400546 2.849205       4.090220 0.32 
1 1 1 8   16 6  o 135.2500 1.996574  2557.537       75.44554 86.52896      -158.7 2576.113       93.43880 2522.740       127.8825 135.7104 2.464356 134.1749 3.414145 1.535477       4.210634 0.34 
1 1 1 8   16 8  o 207.1976 2.380515  6005.172       137.8055 160.4790      -40.9  5889.586       190.4044 6132.320       199.7007 205.0652 3.323335 209.2331 3.416161 -4.167877      4.765995 0.71 
1 1 1 8   16 9  o 234.1949 3.064767  7679.897       200.5330 36.84899      40.3   7520.478       341.3451 7763.915       247.8042 231.2172 5.283999 235.3311 3.768934 -4.113937      6.490417 0.25 
1 1 1 8   16 10 o 73.64028 1.442109  757.9675       29.67046 64.70256      107.6  757.7504       39.83506 758.2380       44.46670 73.58792 1.939219 73.59635 2.164911 -0.8430481E-02 2.906443 0.14 
1 1 1 8   16 11 o 150.5797 1.910142  3170.730       80.36054 82.49435      -82.9  3080.906       109.4410 3275.825       118.3783 148.3621 2.640258 152.9683 2.769874 -4.606171      3.826639 0.33 
1 1 1 8   16 12 o 76.99477 1.478336  828.6917       31.80133 8.638746      26.7   799.5345       41.50098 870.1642       49.49563 75.58325 1.966940 78.83142 2.249578 -3.248169      2.988219 0.02 
1 1 1 8   16 13 o 52.67352 1.903540  388.5586       27.96730 74.84003      125.9  390.7287       34.53925 384.4266       47.65996 52.78620 2.347847 52.26274 3.280553 0.5234604      4.034155 0.10 
1 1 1 8   16 14 o 131.2528 2.087244  2410.542       76.54073 99.41280      -97.6  2369.311       89.50637 2522.740       147.6501 130.0834 2.462755 133.9306 3.950189 -3.847275      4.655015 0.32 
1 1 1 8   16 15 o 77.26899 1.559455  834.9200       33.66581 23.46240      -2.3   828.8307       43.60745 843.9039       52.96708 76.93214 2.030589 77.58620 2.446549 -0.6540527     3.179448 0.05 
1 1 1 8   16 16 f 37.87139 1.822147  201.1538       19.22336 31.30734      89.0   192.1077       22.91685 222.6314       35.31162 36.97069 2.228991 39.69035 3.211773 -2.719654      3.909461 0.03 
1 1 1 8   16 17 o 46.30379 1.706679  300.4577       22.04121 54.46529      109.1  290.7936       26.59708 321.6454       39.38171 45.51500 2.097188 47.76368 2.965745 -2.248672      3.632333 0.07 
1 1 1 8   16 18 o 68.78126 2.298896  664.4357       44.11534 26.64079      -56.5  730.6589       63.98317 604.4264       60.90744 71.95656 3.190552 65.39951 3.344488 6.557053       4.622253 0.06 
1 1 1 8   16 19 o 51.39060 1.803050  370.6512       25.84812 7.614023      177.3  371.4950       30.27983 368.3850       49.62571 51.40480 2.112835 50.90582 3.510721 0.4989738      4.097467 0.01 
1 1 1 8   16 20 o 58.01052 1.628709  472.1083       26.37127 31.99024      -159.9 478.5727       34.18851 462.6121       41.43740 58.32472 2.101489 57.23609 2.598038 1.088631       3.341565 0.07 
1 1 1 8   16 21 o 20.51948 2.842909  60.68169       15.86092 19.86164      55.9   57.31487       19.08609 68.19643       28.51440 19.75982 3.589356 21.27980 4.897711 -1.519983      6.072154 0.02 
1 1 1 8   16 22 o 37.52433 2.121379  199.1978       22.14980 41.83160      -158.7 193.1725       24.08583 232.2220       56.38801 36.89835 2.348571 39.34568 5.261294 -2.447330      5.761684 0.07 
1 1 1 8   16 23 o 47.37634 1.669394  316.3528       22.06236 29.46333      36.6   339.7669       28.58672 281.8646       34.69457 48.97743 2.093924 44.35120 2.814435 4.626228       3.507929 0.07 
1 1 1 8   16 24 o 27.52454 2.042564  107.8906       15.59553 7.136374      166.0  104.3609       19.47441 114.2017       26.04018 26.90191 2.624348 27.86415 3.416330 -0.9622498     4.307959 0.01 
1 1 1 8   16 26 o 40.54506 3.079377  241.5796       34.62194 40.14638      -61.7  241.5796       34.62194 0.000000       0.000000 40.54506 3.079377 ?        ?        ?              ?        0.08 
1 1 1 8   16 28 o 13.94018 4.255754  30.89436       18.09333 23.95542      42.0   18.74390       24.47838 45.52773       26.86325 12.33877 4.850292 16.48882 5.210528 -4.150056      7.118633 0.02 
1 1 1 8   17 0  o 143.8551 1.602697  2892.149       64.41509 81.07594      42.3   2968.703       104.6847 2845.503       81.71664 145.6967 2.571715 142.6706 2.050053 3.026077       3.288836 0.31 
1 1 1 8   17 1  o 131.4881 2.407115  2417.703       88.42891 34.78426      84.2   2417.703       88.42891 0.000000       0.000000 131.4881 2.407115 ?        ?        ?              ?        0.13 
1 1 1 8   17 2  o 132.8236 1.717690  2465.905       63.74278 51.42684      -86.8  2430.092       88.84966 2503.886       91.50060 131.8194 2.412490 133.8038 2.447624 -1.984344      3.436709 0.22 
1 1 1 8   17 3  o 148.7125 2.623777  3093.780       109.0147 65.13013      -6.0   3152.948       151.7753 3030.726       156.6820 150.0320 3.620815 147.0242 3.817569 3.007782       5.261571 0.30 
1 1 1 8   17 4  o 29.53451 1.478229  122.2175       12.15905 92.13888      164.7  116.4179       16.79732 128.6015       17.62339 28.77765 2.103703 30.25414 2.097936 -1.476490      2.971011 0.09 
1 1 1 8   17 5  o 152.5700 1.890935  3254.457       80.60399 44.39000      136.4  3238.542       112.9537 3270.971       115.0579 152.1351 2.657420 152.8915 2.693533 -0.7563782     3.783781 0.22 
1 1 1 8   17 6  o 90.18368 1.461343  1136.733       36.82061 113.8185      39.7   1125.615       51.06611 1148.772       53.14022 89.71998 2.037196 90.63541 2.098527 -0.9154358     2.924719 0.32 
1 1 1 8   17 7  o 55.57400 1.874144  432.3141       29.05786 42.61588      167.5  432.3141       29.05786 0.000000       0.000000 55.57400 1.874144 ?        ?        ?              ?        0.07 
1 1 1 8   17 8  o 159.6951 2.780994  3569.887       124.0802 81.03915      -97.0  3513.885       176.4666 3624.649       174.5017 158.2156 3.995305 160.7588 3.885207 -2.543182      5.572907 0.38 
1 1 1 8   17 9  o 59.75011 1.407382  498.9980       23.49425 73.55375      69.3   505.3850       31.33039 490.7918       35.51308 60.08965 1.868458 59.19598 2.150839 0.8936729      2.849078 0.14 
1 1 1 8   17 10 o 108.8111 1.833782  1655.610       55.74831 55.69709      104.1  1547.637       85.89380 1734.200       73.28011 105.0819 2.928510 111.3278 2.355980 -6.245895      3.758565 0.18 
1 1 1 8   17 11 o 147.7936 2.745689  3058.655       113.3752 78.21822      -165.5 0.000000       0.000000 3058.655       113.3752 ?        ?        147.7936 2.745689 ?              ?        0.31 
1 1 1 8   17 12 o 83.79926 1.512342  981.7568       35.40797 41.51289      -41.9  992.4343       47.26158 968.0961       53.45782 84.22835 2.008349 83.13918 2.303634 1.089165       3.056173 0.10 
1 1 1 8   17 13 o 38.49461 1.907362  207.8028       20.44981 42.58529      -133.2 212.5988       22.01769 177.6804       55.17935 38.92748 2.031469 34.97949 5.852750 3.947987       6.195284 0.04 
1 1 1 8   17 14 o 50.15867 1.800690  352.4094       25.19362 18.33836      -101.3 375.8329       33.70989 322.7719       37.91862 51.75447 2.337335 47.89944 2.846256 3.855034       3.682975 0.02 
1 1 1 8   17 15 o 55.59002 2.676223  434.2270       41.44310 56.11843      56.6   0.000000       0.000000 434.2270       41.44310 ?        ?        55.59002 2.676223 ?              ?        0.09 
1 1 1 8   17 16 o 91.13992 1.612780  1162.194       41.06717 41.35509      57.4   1148.316       53.50150 1182.099       64.07310 90.54309 2.114949 91.78254 2.500978 -1.239449      3.275347 0.11 
1 1 1 8   17 17 o 83.55261 1.981568  978.1713       46.25725 24.88682      100.5  1008.714       77.81929 961.4830       57.52276 84.55811 3.300319 82.72734 2.491581 1.830772       4.135225 0.07 
1 1 1 8   17 18 o 75.78346 1.594714  804.3525       33.76511 35.80726      10.6   836.4880       44.22243 759.4287       52.28630 77.19057 2.052357 73.44636 2.551920 3.744217       3.274823 0.10 
1 1 1 8   17 19 o 24.59149 2.373773  85.84984       16.10681 39.30521      -69.5  85.83208       18.07610 85.91830       35.48583 24.53531 2.680511 23.91303 5.435106 0.6222801      6.060159 0.04 
1 1 1 8   17 20 o 61.73469 1.720932  535.2613       29.65376 26.91610      87.4   560.2430       35.63017 478.9578       53.49021 63.09595 2.023801 57.97091 3.316418 5.125046       3.885151 0.07 
1 1 1 8   17 21 o 34.22507 2.131223  165.7255       20.27793 56.49334      117.1  166.6309       21.98019 160.5502       52.55168 34.28154 2.308339 32.32863 6.040246 1.952908       6.466298 0.09 
1 1 1 8   17 22 o 9.861669 3.611053  11.57785       12.99285 31.41457      -94.5  5.482775       15.01985 29.69869       25.89795 9.192194 3.735690 14.68799 5.129696 -5.495791      6.345799 0.01 
1 1 1 8   17 23 o 32.66667 1.938178  151.3816       17.60974 36.96138      55.2   157.6350       21.66925 139.2202       30.21896 33.21947 2.349916 30.75873 3.583450 2.460737       4.285233 0.06 
1 1 1 8   17 24 o 49.22477 1.935754  343.9305       26.57034 18.43367      -112.1 376.0239       42.61932 323.5262       33.98282 50.91330 3.009582 47.45284 2.572846 3.460453       3.959434 0.05 
1 1 1 8   17 25 o 15.58044 3.642721  37.35261       15.57151 9.736233      136.6  19.59373       22.26946 54.34178       21.78151 12.42365 4.692707 18.60262 4.279941 -6.178975      6.351330 0.01 
1 1 1 8   17 26 o 10.37366 3.740505  14.34794       13.86789 16.20341      -75.4  -3.771697      21.03617 28.27563       18.44300 9.197237 4.086844 13.52507 4.322480 -4.327829      5.948624 0.01 
1 1 1 8   17 27 o 11.15325 4.145111  16.44888       17.22917 4.132039      133.8  12.42655       22.74303 21.86629       26.39402 11.31097 4.596828 12.98670 5.056477 -1.675732      6.833652 0.00 
1 1 1 8   17 28 o 25.91743 2.915442  100.1909       20.74517 14.27455      90.3   90.40614       28.20734 111.7186       30.61676 23.67464 4.427217 26.47987 4.284672 -2.805233      6.161060 0.02 
1 1 1 8   18 0  o 193.1587 1.991212  5216.785       107.4590 87.38538      -12.6  5030.862       164.9157 5353.971       141.6612 189.5615 3.113874 195.6205 2.591945 -6.059067      4.051468 0.52 
1 1 1 8   18 1  o 30.85241 1.508843  133.3603       12.96657 42.70539      -73.9  106.7797       17.57108 165.1433       19.21381 27.53424 2.305238 34.30753 2.013383 -6.773289      3.060692 0.05 
1 1 1 8   18 2  o 129.4167 1.984660  2341.943       71.76077 20.45013      170.6  2306.767       85.56611 2425.344       131.7540 128.4138 2.384950 131.5098 3.589229 -3.096008      4.309356 0.09 
1 1 1 8   18 3  o 99.19009 1.486327  1375.166       41.19015 7.732303      78.0   1406.087       58.58548 1344.941       57.92350 100.2721 2.091216 98.06648 2.114089 2.205650       2.973644 0.03 
1 1 1 8   18 4  o 131.8620 1.968949  2431.345       72.53790 124.8485      -17.7  2446.351       122.5891 2423.260       89.98100 132.1070 3.323995 131.6074 2.447145 0.4995880      4.127646 0.49 
1 1 1 8   18 6  o 99.12576 1.513904  1373.494       41.92719 33.62236      -147.9 1379.397       58.65310 1367.325       59.95638 99.30895 2.113935 98.87013 2.170498 0.4388199      3.029816 0.11 
1 1 1 8   18 7  o 92.96426 1.484272  1208.049       38.55143 47.30020      142.3  1197.652       53.22664 1219.521       55.91236 92.53665 2.058754 93.37298 2.143265 -0.8363266     2.971877 0.15 
1 1 1 8   18 8  o 167.3994 2.036083  3919.453       95.22704 24.53926      79.7   3860.282       131.7039 3984.274       137.8490 166.0342 2.839161 168.6672 2.925243 -2.632980      4.076504 0.13 
1 1 1 8   18 9  o 122.0639 1.905775  2083.772       64.99348 63.29547      132.8  2062.688       79.14690 2127.428       113.8886 121.4103 2.333283 123.1501 3.313058 -1.739815      4.052230 0.23 
1 1 1 8   18 10 o 62.95325 1.447480  554.0162       25.45902 27.01258      -115.3 558.7809       33.54604 547.5441       39.09704 63.17871 1.902633 62.51376 2.242133 0.6649513      2.940607 0.05 
1 1 1 8   18 11 o 136.9655 1.815478  2623.740       69.47248 25.02868      -146.4 2534.732       93.40948 2733.921       103.9280 134.5522 2.484787 139.7160 2.662413 -5.163757      3.641787 0.10 
1 1 1 8   18 12 o 200.6745 3.289368  5650.020       184.4232 33.14585      46.6   5650.020       184.4232 0.000000       0.000000 200.6745 3.289368 ?        ?        ?              ?        0.19 
1 1 1 8   18 13 o 163.5426 2.047441  3743.433       93.55196 77.70988      -7.2   3688.906       127.7689 3806.449       137.3556 162.2088 2.819290 164.7371 2.984312 -2.528275      4.105425 0.34 
1 1 1 8   18 14 o 57.22124 1.575837  458.3166       25.16899 47.27898      106.0  473.8192       31.69982 431.8745       41.40009 58.15080 1.953923 55.43749 2.680873 2.713314       3.317363 0.08 
1 1 1 8   18 15 o 75.83549 1.567175  804.5773       33.20479 30.58722      91.5   833.2355       43.13528 762.8972       52.02015 77.11230 2.003855 73.71490 2.529586 3.397400       3.227110 0.07 
1 1 1 8   18 16 o 96.01300 1.853887  1291.121       49.73066 59.91788      -120.2 1294.599       75.41756 1288.446       66.14980 95.93928 2.816668 95.78522 2.473904 0.1540527      3.748842 0.18 
1 1 1 8   18 17 o 94.73808 1.625744  1257.059       43.03161 55.88274      1.0    1282.503       57.52832 1224.740       64.83688 95.59867 2.153867 93.31757 2.489063 2.281105       3.291592 0.20 
1 1 1 8   18 18 o 63.59187 1.568678  566.6201       27.87060 57.69152      -173.5 568.7603       35.21727 563.0333       45.59148 63.62415 1.983599 63.17520 2.588493 0.4489479      3.261129 0.15 
1 1 1 8   18 19 o 42.87118 1.697077  258.2528       20.28705 7.477083      76.1   274.4706       24.93239 226.4776       34.89887 44.14506 2.026896 39.84903 3.160472 4.296036       3.754583 0.01 
1 1 1 8   18 20 o 22.57706 2.759947  73.23632       17.04768 32.73837      64.1   73.23632       17.04768 0.000000       0.000000 22.57706 2.759947 ?        ?        ?              ?        0.03 
1 1 1 8   18 21 o 41.38449 1.813468  241.5786       20.91715 9.689971      30.0   243.8137       24.07891 234.7046       42.22680 41.51242 2.082751 40.13892 3.811068 1.373508       4.343051 0.02 
1 1 1 8   18 22 f 38.06215 1.761124  204.7378       18.67735 26.43082      79.4   229.5739       23.17057 158.6610       31.55994 40.22326 2.068760 32.92867 3.483191 7.294594       4.051220 0.05 
1 1 1 8   18 23 o 10.28093 4.028889  10.37134       16.84492 19.68965      -112.7 29.96350       24.55540 -7.044171      23.15121 14.41592 4.997356 9.492517 4.248036 4.923403       6.558917 0.01 
1 1 1 8   18 24 o 22.89256 2.685175  76.51534       16.84819 8.680881      -130.1 94.45475       23.43322 57.31750       24.24119 25.15236 3.423357 19.01795 4.610636 6.134401       5.742590 0.01 
1 1 1 8   18 25 o 18.97872 3.030680  53.87020       15.52982 16.61833      10.4   42.16662       23.00344 63.67153       21.05116 16.18458 4.766433 20.29454 3.853555 -4.109961      6.129337 0.02 
1 1 1 8   18 26 o 11.90788 4.067379  20.98628       16.24725 43.87579      -169.1 15.34842       21.36245 28.72219       25.02358 11.51941 4.530212 13.84555 5.020183 -2.326137      6.762030 0.03 
1 1 1 8   18 27 o 10.88505 4.078879  15.58604       16.75129 20.33581      48.6   -4.753293      22.30483 41.89925       25.36983 9.262713 4.155552 15.83045 5.070708 -6.567739      6.555966 0.01 
1 1 1 8   19 0  o 91.34820 1.271541  1166.200       32.45197 67.80470      -145.3 1162.757       52.27394 1168.359       41.39469 91.18091 2.051968 91.42008 1.620661 -0.2391739     2.614788 0.23 
1 1 1 8   19 1  o 56.18165 1.610506  441.6056       25.25336 41.54667      45.6   436.4890       29.33976 456.2321       49.60630 55.83917 1.883340 56.98671 3.127670 -1.147533      3.650929 0.09 
1 1 1 8   19 2  o 41.98777 1.128288  246.5427       13.22390 23.82505      104.5  319.4962       23.75399 213.7792       15.91876 47.76946 1.782946 39.08065 1.460499 8.688808       2.304768 0.04 
1 1 1 8   19 3  o 13.24530 2.402699  25.30733       8.564091 27.59632      -28.5  19.26643       12.30240 30.98721       11.92913 11.67047 3.497904 14.60682 3.022800 -2.936347      4.623056 0.01 
1 1 1 8   19 4  o 43.47712 1.356229  264.4583       16.45406 56.37751      159.4  276.2067       22.89664 251.9122       23.66130 44.40529 1.849601 42.39332 2.003368 2.011971       2.726629 0.09 
1 1 1 8   19 5  f 114.7507 1.888061  1841.433       60.53160 97.81530      -2.1   1816.144       106.4636 1853.514       73.58235 113.7803 3.352721 115.0977 2.288213 -1.317406      4.059144 0.38 
1 1 1 8   19 6  o 83.68082 1.623365  979.0106       37.95359 36.48591      -116.5 996.6829       61.25443 967.9982       48.35387 84.33879 2.602672 83.16096 2.082777 1.177834       3.333446 0.11 
1 1 1 8   19 7  o 18.90074 2.081171  50.57659       10.80831 68.71162      58.1   51.12827       13.84195 49.71478       17.30066 18.92072 2.694542 18.53199 3.468874 0.3887234      4.392453 0.04 
1 1 1 8   19 8  o 118.3418 1.660909  1958.220       54.91549 42.44444      31.1   1967.024       76.34699 1948.782       79.04787 118.5565 2.304919 117.9968 2.397778 0.5597153      3.325957 0.16 
1 1 1 8   19 9  o 121.4744 3.159079  2070.136       107.1242 58.01664      -140.3 2070.136       107.1242 0.000000       0.000000 121.4744 3.159079 ?        ?        ?              ?        0.22 
1 1 1 8   19 10 o 178.4421 2.149686  4456.052       107.1725 36.83032      -32.0  4389.543       147.5484 4530.330       155.9280 176.9592 2.984354 179.7493 3.104890 -2.790009      4.306590 0.20 
1 1 1 8   19 12 o 167.3031 2.072763  3918.127       96.88679 39.43238      -94.4  3669.486       126.9944 4264.392       149.8657 161.7690 2.809818 174.3247 3.077036 -12.55568      4.166921 0.19 
1 1 1 8   19 13 o 71.03611 1.524912  705.7749       30.26458 91.90701      125.5  694.4182       38.84577 723.3149       48.27621 70.40567 1.976767 71.80820 2.409705 -1.402534      3.116775 0.20 
1 1 1 8   19 14 o 98.88356 1.998257  1369.305       55.20599 19.07510      -92.5  1388.939       93.86477 1358.921       68.26035 99.30445 3.388127 98.41080 2.484634 0.8936462      4.201524 0.06 
1 1 1 8   19 15 o 130.0751 1.821736  2369.512       66.20495 42.59706      -57.5  2452.108       91.85802 2280.228       95.50426 132.1797 2.487376 127.4145 2.682830 4.765213       3.658499 0.18 
1 1 1 8   19 16 o 102.0906 1.660640  1459.860       47.36658 34.67971      -159.6 1512.038       64.04321 1396.852       70.37675 103.7927 2.208489 99.65649 2.529671 4.136261       3.358073 0.14 
1 1 1 8   19 17 o 86.43541 1.823446  1047.887       44.03473 29.42596      -9.3   1043.089       64.50437 1052.074       60.26099 85.99384 2.688095 86.42037 2.498420 -0.4265289     3.669872 0.11 
1 1 1 8   19 18 o 53.61780 1.585726  403.4460       23.72851 33.78231      -165.4 425.2229       29.63940 364.5771       39.59801 54.98693 1.932300 50.71721 2.805450 4.269726       3.406514 0.08 
1 1 1 8   19 19 o 16.76229 2.999274  41.03891       13.53052 14.67492      103.4  46.98732       14.06997 -32.10239      49.33713 17.98721 2.898213 12.82755 5.916835 5.159657       6.588519 0.01 
1 1 1 8   19 20 o 51.03775 1.590230  366.3517       22.64811 16.82316      -91.3  389.4202       28.57074 327.3451       37.15192 52.53346 1.949975 47.90403 2.787913 4.629425       3.402184 0.04 
1 1 1 8   19 21 o 19.26149 2.483902  53.57939       13.05616 28.01132      33.0   42.12506       15.05548 88.31955       26.21959 16.82580 3.320594 24.30848 3.999602 -7.482683      5.198380 0.03 
1 1 1 8   19 22 o 14.38760 4.685075  30.79627       21.60147 18.85012      162.3  20.94963       29.23069 42.64405       32.06367 13.63466 5.317697 16.77540 5.714227 -3.140748      7.805786 0.01 
1 1 1 8   19 23 o 21.99410 2.444340  70.11105       14.76690 28.02888      -89.1  63.55906       16.77730 92.64052       31.11075 20.74737 2.979717 24.26097 4.759869 -3.513609      5.615609 0.03 
1 1 1 8   19 24 o 23.28021 2.502683  78.99527       16.02276 3.162601      163.7  90.40614       22.65072 67.56647       22.66851 24.51931 3.397650 20.83818 4.039463 3.681126       5.278379 0.00 
1 1 1 8   19 25 o 17.62698 3.492594  47.89197       16.59204 4.891960      109.1  42.81592       21.19016 55.93570       26.67472 16.25654 4.508254 18.31945 5.049617 -2.062910      6.769268 0.01 
1 1 1 8   19 26 o 15.93075 3.858008  40.31152       16.98712 18.59420      -172.9 41.17356       22.12210 39.07287       26.51777 15.80612 4.679252 15.39540 5.197063 0.4107141      6.993202 0.02 
1 1 1 8   19 27 o 12.27616 4.178263  23.13596       17.14262 13.39467      -4.5   5.310931       22.27941 49.00342       26.83895 10.25520 4.383864 16.87322 5.189283 -6.618021      6.793153 0.01 
1 1 1 8   20 0  o 183.6787 2.133587  4719.788       109.4914 71.76973      -146.1 4769.893       158.1130 4673.623       151.7701 184.5099 3.067166 182.6546 2.974026 1.855270       4.272275 0.46 
1 1 1 8   20 1  o 95.45367 1.427771  1273.644       38.07693 80.02872      31.0   1148.259       52.82223 1409.275       54.93789 90.60004 2.086784 100.3788 1.958930 -9.778793      2.862180 0.29 
1 1 1 8   20 2  o 109.4912 2.208406  1677.335       67.55682 54.33868      -166.3 1677.335       67.55682 0.000000       0.000000 109.4912 2.208406 ?        ?        ?              ?        0.22 
1 1 1 8   20 3  o 166.7943 1.787187  3890.389       83.28406 76.76681      69.5   4126.709       138.9710 3757.949       104.0360 171.6407 2.897966 163.8783 2.272225 7.762421       3.682555 0.45 
1 1 1 8   20 4  o 57.14291 1.640880  456.9322       26.16978 93.42245      -115.7 428.5412       47.90714 469.0073       31.24319 55.21025 3.118450 57.87449 1.934944 -2.664238      3.669978 0.20 
1 1 1 8   20 5  o 118.7868 2.293905  1974.674       76.12979 20.14575      -169.9 1974.674       76.12979 0.000000       0.000000 118.7868 2.293905 ?        ?        ?              ?        0.09 
1 1 1 8   20 6  o 173.4895 2.079416  4211.051       100.7919 122.1086      36.4   4180.233       140.7492 4243.490       144.4034 172.7261 2.916602 174.0184 2.970103 -1.292313      4.162701 0.59 
1 1 1 8   20 7  o 72.82017 1.602554  741.4750       32.60433 15.65382      39.7   773.0547       51.45240 720.2856       42.14647 74.26416 2.483286 71.71667 2.105721 2.547493       3.255883 0.04 
1 1 1 8   20 8  o 92.54807 1.511118  1197.578       39.07299 51.18467      -174.9 1214.119       53.73497 1179.019       56.91735 93.14899 2.064753 91.78074 2.219639 1.368256       3.031501 0.16 
1 1 1 8   20 9  o 65.08260 1.723558  592.8647       31.31261 52.74465      4.1    626.3380       35.74317 482.3953       64.93297 66.88099 1.914815 58.43367 4.001478 8.447323       4.436028 0.11 
1 1 1 8   20 10 o 24.16680 2.074247  82.34573       13.86990 33.52511      72.4   89.52179       16.66017 66.14036       25.03606 25.16851 2.398206 21.28638 4.356602 3.882130       4.973065 0.03 
1 1 1 8   20 11 o 78.16599 1.514741  854.5188       33.08012 40.41602      165.6  832.5974       42.97544 886.3931       51.82115 77.09814 1.996785 79.51292 2.335228 -2.414772      3.072530 0.10 
1 1 1 8   20 12 o 84.80656 1.702923  1006.320       40.34924 63.45987      -15.8  986.6887       48.14664 1052.638       73.95452 83.94482 2.052869 86.52803 3.063960 -2.583214      3.688106 0.17 
1 1 1 8   20 13 o 57.85800 2.051277  469.4962       33.10632 32.11960      -76.0  549.8084       56.54850 427.6137       40.83628 62.43893 3.252782 55.13732 2.658713 7.301609       4.201113 0.07 
1 1 1 8   20 14 o 69.08128 1.541288  667.8936       29.74781 40.18899      172.2  698.6123       38.63071 623.1390       46.62841 70.58465 1.960797 66.57800 2.511240 4.006653       3.186071 0.10 
1 1 1 8   20 15 o 110.3378 1.694018  1705.508       52.22195 39.98248      -98.0  1737.468       70.66880 1667.060       77.51043 111.2414 2.273790 108.8938 2.547687 2.347610       3.414796 0.18 
1 1 1 8   20 16 o 90.88250 1.600520  1157.482       40.63985 36.86810      91.5   1184.983       53.73445 1120.728       62.12008 91.85274 2.093871 89.19278 2.495275 2.659958       3.257406 0.15 
1 1 1 8   20 17 o 101.5453 1.657761  1446.351       47.03191 49.02596      -69.1  1505.803       63.70456 1375.123       69.72931 103.4496 2.204099 98.71481 2.530349 4.734756       3.355699 0.23 
1 1 1 8   20 18 f 29.25165 2.085133  121.0646       16.92926 29.54505      72.1   128.3942       17.90291 59.12493       52.04379 30.11817 2.141541 20.48147 7.261926 9.636703       7.571115 0.04 
1 1 1 8   20 19 o 11.61063 3.433310  19.65768       11.91518 19.87898      157.4  16.81699       13.33163 30.93530       26.56320 11.06288 3.684340 14.99255 5.197629 -3.929672      6.371005 0.01 
1 1 1 8   20 20 o 23.07359 2.134345  75.94778       13.60322 33.05247      -74.1  96.01555       15.89232 20.94796       26.30985 25.94703 2.213355 13.40578 5.092202 12.54125       5.552428 0.04 
1 1 1 8   20 21 o 29.54835 2.744044  126.2139       22.39464 12.42914      84.5   171.2446       35.14293 95.42512       29.05898 33.99097 3.763500 25.03415 4.310154 8.956821       5.722007 0.02 
1 1 1 8   20 22 o 8.075551 3.219387  5.374900       10.92585 4.485452      -123.1 11.42733       12.44440 -14.98361      22.82350 9.632460 3.532895 8.692185 4.014691 0.9402742      5.347812 0.00 
1 1 1 8   20 23 o 19.56618 3.021390  57.06128       15.98536 15.47359      20.9   61.24472       18.85001 46.34890       30.16392 20.09019 3.484540 16.88764 5.538625 3.202541       6.543576 0.02 
1 1 1 8   20 24 o 11.04495 3.875247  17.23961       14.79086 15.80526      76.2   12.84287       18.19007 25.81941       25.41016 10.71425 4.190201 13.48565 5.029661 -2.771399      6.546394 0.01 
1 1 1 8   20 25 o 14.94032 3.792956  35.39911       15.85808 9.457722      -165.1 35.15795       20.38168 35.76905       25.24388 14.71483 4.521540 14.84549 5.069960 -0.1306629     6.793292 0.01 
1 1 1 8   21 0  o 40.86302 1.246133  233.6089       14.21013 45.49232      92.8   189.9627       25.68578 252.8592       17.05839 36.74827 2.516954 42.50480 1.438518 -5.756527      2.899033 0.08 
1 1 1 8   21 1  o 45.56369 1.171392  290.3510       14.89950 18.94348      45.6   355.4559       27.28671 262.6935       17.78487 50.37110 1.942557 43.32239 1.471493 7.048710       2.436970 0.04 
1 1 1 8   21 2  o 45.04510 3.167911  285.8851       39.61440 21.44113      -12.5  285.8851       39.61440 0.000000       0.000000 45.04510 3.167911 ?        ?        ?              ?        0.04 
1 1 1 8   21 3  o 52.35305 1.162656  383.0746       17.00608 36.81870      -108.6 378.8919       28.31025 385.4360       21.27165 52.00620 1.951862 52.48674 1.451972 -0.4805412     2.432691 0.07 
1 1 1 8   21 4  o 47.74507 1.132939  318.6037       15.11283 46.92955      8.0    392.9068       26.61491 283.2449       18.35990 52.97069 1.800988 44.98672 1.462692 7.983967       2.320134 0.08 
1 1 1 8   21 5  o 91.12581 1.474213  1161.010       37.53292 36.61882      -129.5 1216.570       53.53216 1107.291       52.63828 93.24302 2.054885 88.95212 2.118042 4.290901       2.951043 0.12 
1 1 1 8   21 6  o 82.81214 1.987373  959.5668       45.98161 29.28151      -5.3   959.5668       45.98161 0.000000       0.000000 82.81214 1.987373 ?        ?        ?              ?        0.09 
1 1 1 8   21 7  o 66.52009 1.401882  618.6641       26.05404 33.62971      -2.3   591.2054       34.52463 654.9882       39.70886 64.97613 1.903851 68.37871 2.080949 -3.402580      2.820460 0.08 
1 1 1 8   21 8  o 154.5554 2.265428  3344.863       97.82398 55.17695      -148.5 3220.466       113.7092 3699.128       191.8912 151.5816 2.684962 162.0000 4.243294 -10.41838      5.021411 0.29 
1 1 1 8   21 9  o 88.01904 1.737913  1083.913       42.73812 22.60431      173.8  1148.506       67.93304 1041.601       54.98227 90.46821 2.690650 86.20626 2.284842 4.261948       3.529886 0.07 
1 1 1 8   21 10 o 25.21104 2.159470  89.66281       15.06433 31.55192      56.4   90.74331       17.52552 86.60580       29.47858 25.32058 2.510360 24.39141 4.491164 0.9291706      5.145139 0.03 
1 1 1 8   21 11 o 42.62950 1.623569  254.6347       19.30178 49.82331      -101.1 257.5660       24.09908 249.3896       32.23668 42.83932 2.019161 42.06665 2.758059 0.7726707      3.418172 0.07 
1 1 1 8   21 12 o 57.53506 2.055567  464.3725       32.98956 35.41495      -177.6 507.9855       55.15799 440.0827       41.16351 59.98678 3.303866 55.93086 2.641673 4.055920       4.230126 0.08 
1 1 1 8   21 13 o 80.30952 1.557760  902.7948       34.95253 68.68070      61.5   913.7916       45.92136 887.6504       53.89008 80.71400 2.037992 79.48214 2.429622 1.231865       3.171195 0.20 
1 1 1 8   21 14 o 82.49760 1.702648  953.5822       39.24434 33.50377      168.4  957.4901       47.12399 944.7385       70.89053 82.61266 2.041666 81.77349 3.108540 0.8391647      3.719062 0.12 
1 1 1 8   21 15 o 63.21533 1.539801  559.9413       27.19555 8.132482      89.5   561.2034       33.96633 557.6871       45.39279 63.20372 1.925760 62.86223 2.590106 0.3414841      3.227568 0.02 
1 1 1 8   21 16 o 73.92176 1.972387  768.4291       40.69931 43.65874      -99.4  768.4291       40.69931 0.000000       0.000000 73.92176 1.972387 ?        ?        ?              ?        0.16 
1 1 1 8   21 17 o 39.33426 1.691730  217.6630       18.54797 15.05565      57.9   256.0000       22.62798 139.1564       32.38094 42.62515 1.904880 30.93322 3.828374 11.69193       4.276098 0.03 
1 1 1 8   21 18 o 12.20090 3.178975  22.04675       10.94375 39.17539      158.8  26.41936       12.12137 2.766567       25.45288 13.33358 3.277403 11.11531 4.716312 2.218268       5.743254 0.03 
1 1 1 8   21 19 o 6.635011 2.851057  -0.4109353     9.513872 29.46227      -51.0  0.4190995      10.34001 -4.991411      24.29004 7.053837 3.000015 10.01988 4.424968 -2.966043      5.346067 0.01 
1 1 1 8   21 20 o 9.923388 3.405704  13.31353       11.39427 22.49022      75.2   17.35936       12.71952 -3.123213      25.63746 11.03085 3.595307 10.39739 4.570595 0.6334591      5.815201 0.01 
1 1 1 8   21 21 o 7.674410 3.138196  3.609549       10.67876 21.22315      -56.7  3.564349       11.83284 3.807949       24.79072 7.984559 3.288399 10.86696 4.634259 -2.882402      5.682422 0.01 
1 1 1 8   21 22 o 13.85746 3.422713  29.45393       13.17237 17.61945      18.7   51.14230       16.31279 -11.18687      22.33038 18.40280 3.293674 8.832325 4.039383 9.570475       5.211996 0.02 
1 1 1 8   21 23 o 11.23476 3.591042  18.90921       12.72900 31.92767      128.2  30.63191       16.86643 3.397465       19.40170 13.94378 4.074578 9.618056 4.100636 4.325726       5.780779 0.02 
1 1 1 8   21 24 o 32.91794 2.267855  157.2732       20.72986 4.013218      44.4   222.4824       28.34332 82.27074       30.39725 38.94109 2.620399 22.12506 5.031524 16.81604       5.672982 0.01 
1 1 1 8   21 25 o 6.742321 3.125010  -9.679859      14.00866 9.117554      -149.6 -13.92568      17.56488 -2.259199      23.22126 7.324320 3.429398 9.623363 4.283964 -2.299043      5.487542 0.00 
1 1 1 8   21 26 o 28.46609 4.041881  129.2880       31.24306 15.25058      125.8  0.000000       0.000000 129.2880       31.24306 ?        ?        28.46609 4.041881 ?              ?        0.03 
1 1 1 8   22 0  o 91.40937 1.647133  1168.579       42.06590 50.65419      -145.1 0.000000       0.000000 1168.579       42.06590 ?        ?        91.40937 1.647133 ?              ?        0.19 
1 1 1 8   22 1  o 53.34335 1.327867  397.7996       19.79000 68.21873      -6.6   424.3398       45.34981 391.5566       21.99476 54.93368 2.965782 52.89713 1.489735 2.036552       3.318912 0.14 
1 1 1 8   22 2  o 54.60007 1.278779  416.7458       19.50741 15.50245      0.4    359.7633       30.19559 457.5642       25.55642 50.65347 2.138463 57.17783 1.601362 -6.524364      2.671588 0.03 
1 1 1 8   22 3  o 73.95454 2.058381  766.0323       42.48923 16.07826      -113.5 0.000000       0.000000 766.0323       42.48923 ?        ?        73.95454 2.058381 ?              ?        0.05 
1 1 1 8   22 4  o 59.79603 1.239738  499.8329       20.71157 5.643542      -37.6  601.2869       34.50338 442.6829       25.89617 65.52772 1.886593 56.23476 1.650022 9.292961       2.506353 0.01 
1 1 1 8   22 5  o 30.70058 1.274051  131.9916       10.90434 6.648857      -30.3  119.3029       18.93302 138.2898       13.33881 29.09249 2.349280 31.40953 1.524558 -2.317038      2.800606 0.01 
1 1 1 8   22 6  o 92.31288 1.501173  1191.747       38.71720 44.01894      -139.8 1194.269       53.48711 1188.971       56.11624 92.36438 2.072687 92.14905 2.179651 0.2153320      3.007808 0.15 
1 1 1 8   22 7  o 126.0213 2.032202  2223.337       71.55202 25.22614      7.5    2159.194       82.93587 2410.067       141.5052 124.1388 2.391245 130.7794 3.877055 -6.640640      4.555174 0.12 
1 1 1 8   22 8  f 77.55215 1.466911  841.1949       31.78399 9.666170      149.8  850.8217       43.01756 829.6212       47.16721 77.93107 1.977312 76.92764 2.196807 1.003433       2.955626 0.03 
1 1 1 8   22 9  o 75.77292 1.495286  803.1309       31.65550 52.95727      3.1    822.2264       42.53971 779.4357       47.38679 76.60361 1.989308 74.54693 2.277857 2.056686       3.024232 0.15 
1 1 1 8   22 10 o 57.88143 1.676714  469.2884       27.08640 32.94469      31.3   468.2633       38.63067 470.2796       37.98927 57.73605 2.400062 57.86642 2.354678 -0.1303749     3.362262 0.07 
1 1 1 8   22 11 f 86.18889 1.566357  1039.672       37.71836 26.60385      177.7  1098.809       51.48971 971.1894       55.40934 88.54282 2.081403 83.16533 2.387148 5.377495       3.167131 0.09 
1 1 1 8   22 12 f 44.32675 1.632521  275.5160       20.18333 41.11047      -97.6  294.4649       25.22222 241.7775       33.65535 45.78867 1.976234 41.33962 2.932960 4.449043       3.536630 0.07 
1 1 1 8   22 13 f 84.22907 1.562885  993.7609       36.77900 7.990166      170.4  1016.372       48.62124 963.5170       56.23146 85.09998 2.044965 82.74270 2.435071 2.357277       3.179851 0.03 
1 1 1 8   22 14 o 86.69627 1.587480  1053.573       38.45205 29.68313      70.2   1110.203       51.41116 981.6721       57.92932 88.88972 2.070117 83.44291 2.487616 5.446815       3.236297 0.13 
1 1 1 8   22 15 o 46.94190 1.731946  309.7183       22.67569 7.715789      105.1  336.2192       25.68206 215.9893       48.29881 48.88468 1.883909 38.43422 4.588403 10.45046       4.960096 0.02 
1 1 1 8   22 16 o 60.07879 1.552699  506.8698       26.04085 12.54873      -39.3  526.9955       32.61330 471.4672       43.25507 61.17920 1.910349 57.63774 2.693531 3.541451       3.302203 0.04 
1 1 1 8   22 17 o 39.91400 1.671150  224.3644       18.59472 27.14731      163.5  234.2227       22.38270 202.4044       33.40614 40.71886 1.973336 37.49226 3.220308 3.226601       3.776829 0.06 
1 1 1 8   22 18 o 20.29548 2.336427  59.16338       13.00692 14.03360      -22.2  69.01979       14.86241 26.91699       26.88255 21.90738 2.471300 14.31259 5.201326 7.594787       5.758569 0.02 
1 1 1 8   22 19 o 43.11095 1.625937  262.4258       19.54893 4.507334      -89.9  271.5310       23.68568 242.9704       34.62289 43.75473 1.942379 40.93314 3.049361 2.821587       3.615445 0.01 
1 1 1 8   22 20 o 15.40510 2.918483  35.35142       12.10153 3.898530      96.3   36.46227       13.69784 31.40133       25.83031 15.55068 3.257280 14.64336 5.122377 0.9073172      6.070306 0.00 
1 1 1 8   22 21 o 10.65965 3.372003  16.73007       11.24782 20.72303      -40.1  15.72457       12.78950 20.16281       23.63103 10.56494 3.608705 12.62809 4.819019 -2.063151      6.020440 0.01 
1 1 1 8   22 22 f 18.85621 3.286064  54.09150       16.68284 25.16190      104.7  58.36105       19.31598 41.55551       33.09829 19.40646 3.697505 16.04235 5.779426 3.364107       6.860999 0.03 
1 1 1 8   22 23 o 15.25661 3.268048  35.97397       13.51067 20.34364      -105.2 58.45653       19.30059 14.37144       18.91908 19.32890 3.708837 10.97416 4.278686 8.354735       5.662386 0.02 
1 1 1 8   22 24 o 27.31217 2.474944  109.7315       18.68087 4.387390      -69.9  156.0623       24.58714 46.46349       28.73196 32.43076 2.739151 16.35115 5.407606 16.07962       6.061778 0.01 
1 1 1 8   22 25 o 21.74833 4.797925  80.47560       28.36999 6.393876      37.7   0.000000       0.000000 80.47560       28.36999 ?        ?        21.74833 4.797925 ?              ?        0.01 
1 1 1 8   23 0  o 68.90499 1.398696  663.9033       26.92680 41.01230      -55.8  732.5686       69.38431 651.7281       29.21666 72.12103 3.453443 68.26363 1.531900 3.857399       3.777961 0.12 
1 1 1 8   23 1  o 66.39901 1.242057  616.3654       23.04166 40.85825      -147.2 654.6038       40.52950 598.1041       28.00831 68.34423 2.125136 65.39484 1.532966 2.949387       2.620341 0.11 
1 1 1 8   23 2  o 86.60807 1.411903  1048.904       34.16442 18.83266      10.0   989.6368       50.72469 1098.113       46.22042 84.04105 2.162111 88.58289 1.867554 -4.541847      2.857006 0.07 
1 1 1 8   23 3  o 61.39165 1.214624  526.9068       20.83348 53.13493      -76.5  542.1423       35.81974 519.1182       25.61094 62.19371 2.064274 60.92369 1.504626 1.270020       2.554433 0.13 
1 1 1 8   23 4  o 27.63074 1.400210  107.0370       10.77404 62.04544      -160.6 68.29097       20.86997 121.1151       12.58002 21.76037 3.555435 29.38607 1.537598 -7.625698      3.873671 0.07 
1 1 1 8   23 5  o 133.4055 2.495258  2494.935       93.00368 32.37994      -162.1 2494.935       93.00368 0.000000       0.000000 133.4055 2.495258 ?        ?        ?              ?        0.17 
1 1 1 8   23 6  o 94.35690 1.336644  1245.076       35.23710 30.97539      119.3  1264.113       56.61020 1233.035       45.02233 94.99651 2.132928 93.86672 1.716744 1.129791       2.737990 0.11 
1 1 1 8   23 7  o 78.41586 1.465972  860.1480       32.11740 54.88449      -17.8  861.2023       43.87064 858.9304       47.14798 78.39262 2.004677 78.26945 2.158116 0.1231689      2.945538 0.16 
1 1 1 8   23 8  o 37.27430 1.596756  194.7791       16.59020 49.73512      80.0   192.0125       21.44155 198.9061       26.18806 36.96171 2.084766 37.57126 2.509188 -0.6095543     3.262249 0.07 
1 1 1 8   23 9  o 40.16584 2.339378  227.0623       26.13872 32.51342      -164.6 241.5796       42.87034 218.4720       32.97761 41.19795 3.766132 39.29602 3.027036 1.901928       4.831842 0.06 
1 1 1 8   23 10 o 45.02651 1.565473  284.1549       19.66363 41.50891      -116.4 288.5127       24.73325 276.6686       32.41760 45.32895 1.957580 44.29429 2.631382 1.034657       3.279679 0.08 
1 1 1 8   23 11 o 107.9324 1.642311  1631.845       49.52427 49.79473      119.0  1652.211       67.22804 1607.679       73.23232 108.4811 2.218122 106.9502 2.450814 1.530937       3.305534 0.23 
1 1 1 8   23 12 o 40.99773 1.846498  236.2605       21.09616 25.08587      96.6   240.2428       27.64429 230.7075       32.64418 41.25386 2.408927 40.32555 2.917161 0.9283104      3.783221 0.05 
1 1 1 8   23 13 o 10.29045 3.447314  14.19997       11.66880 64.66514      -51.4  19.82914       12.95316 -10.03735      26.87794 11.77934 3.601777 10.25956 4.585254 1.519778       5.830725 0.03 
1 1 1 8   23 14 o 31.73556 2.021577  142.2404       17.83133 34.29833      75.4   144.6151       18.79160 120.7707       56.50330 31.98417 2.114764 27.67949 7.229030 4.304674       7.532005 0.06 
1 1 1 8   23 15 o 41.67017 1.655288  244.2839       19.23289 21.59107      -75.7  241.6887       22.98679 250.3410       35.11755 41.38232 1.994035 41.84570 3.024143 -0.4633827     3.622377 0.05 
1 1 1 8   23 16 o 11.03939 3.335849  17.65149       11.15563 8.758721      -35.3  19.92560       12.32758 7.368249       26.21427 11.69285 3.500755 11.74980 4.872037 -0.5695438E-01 5.999336 0.01 
1 1 1 8   23 17 o 16.75602 4.598270  43.02608       22.17487 9.191060      125.6  56.41313       29.12358 24.55900       34.20594 19.01307 5.289956 14.78307 5.756213 4.229993       7.817776 0.01 
1 1 1 8   23 18 o 23.64322 2.091105  79.91763       13.67091 13.14742      41.0   80.21487       15.59700 78.93220       28.39904 23.60344 2.398399 22.55042 4.661644 1.053022       5.242446 0.02 
1 1 1 8   23 19 o 23.54543 2.134030  79.57092       13.88611 15.09286      -161.0 86.69520       15.87260 56.33268       28.66680 24.51875 2.345633 18.67419 5.267411 5.844566       5.766074 0.02 
1 1 1 8   23 20 o 24.01185 2.058730  82.83624       13.67818 18.20911      -86.4  89.64349       16.27862 66.48740       25.22754 24.87666 2.370784 20.44480 4.535263 4.431856       5.117541 0.03 
1 1 1 8   23 21 o 25.14958 2.542606  92.60899       17.62061 27.68109      98.4   102.7238       19.81449 54.36973       38.52633 26.41233 2.724165 17.75591 6.252367 8.656429       6.820056 0.05 
1 1 1 8   23 22 o 5.178829 2.499895  -15.95402      10.88581 20.25333      -85.1  -9.470302      13.99898 -25.87169      17.31367 6.780880 3.136247 6.411468 3.108761 0.3694129      4.415930 0.01 
1 1 1 8   23 23 o 9.542960 3.583240  11.59437       12.94149 14.64589      -30.1  16.80745       15.54146 -0.1955553     23.37223 10.89108 3.955255 9.822102 4.338964 1.068983       5.871171 0.01 
1 1 1 8   23 24 f 18.86690 4.978631  62.21867       26.62052 7.140245      -23.7  0.000000       0.000000 62.21867       26.62052 ?        ?        18.86690 4.978631 ?              ?        0.01 
1 1 1 8   24 0  o 77.55908 1.312294  841.1942       28.43640 61.74559      115.4  943.3065       52.95926 799.8271       33.70780 82.00994 2.313656 75.60927 1.595675 6.400673       2.810549 0.21 
1 1 1 8   24 1  o 91.73457 1.357200  1176.890       34.78466 70.89201      -109.6 1360.040       65.11531 1103.753       41.14788 98.50161 2.366077 88.81385 1.658273 9.687759       2.889323 0.27 
1 1 1 8   24 2  o 70.13478 1.406484  687.9929       27.55999 15.46092      -156.9 737.3429       65.20604 677.2595       30.40974 72.34470 3.234221 69.57536 1.564395 2.769333       3.592703 0.05 
1 1 1 8   24 3  f 81.45036 1.296360  927.7640       29.50051 43.03955      129.4  1225.291       57.16547 819.7683       34.44085 93.51031 2.188082 76.54063 1.610538 16.96967       2.716898 0.15 
1 1 1 8   24 4  o 84.00719 1.867896  988.1478       43.84095 41.34617      -164.5 1063.782       52.75260 819.2699       78.82620 87.12800 2.167082 76.14375 3.716545 10.98425       4.302203 0.14 
1 1 1 8   24 5  f 86.60686 1.309162  1049.043       31.67791 57.29081      32.9   1020.495       50.96613 1067.015       40.43769 85.31042 2.139990 87.31480 1.657630 -2.004372      2.706897 0.21 
1 1 1 8   24 6  o 7.282661 2.507590  6.745243       6.178648 6.665696      -120.2 9.199121       23.15421 6.557111       6.411123 11.62531 4.668934 7.280107 2.551572 4.345208       5.320664 0.00 
1 1 1 8   24 7  o 71.40307 1.314779  713.2058       26.22892 22.45924      33.6   787.5295       41.76313 664.7952       33.70543 74.93750 1.996504 68.87807 1.752916 6.059433       2.656829 0.07 
1 1 1 8   24 8  o 30.27567 1.524573  128.6318       12.85443 22.60325      -158.4 144.7950       36.05959 126.2788       13.75830 31.69321 4.173678 29.98512 1.648627 1.708092       4.487490 0.03 
1 1 1 8   24 9  o 55.66856 1.482020  434.1732       23.02970 84.21584      -142.9 419.3024       29.90066 455.8598       36.10837 54.64618 1.961622 56.93242 2.274639 -2.286243      3.003655 0.21 
1 1 1 8   24 10 o 6.789348 2.911557  -0.5364635     9.884938 37.16007      -32.9  -8.138638      11.24387 25.33445       20.74211 6.206209 2.848772 13.68861 4.596274 -7.482396      5.407517 0.01 
1 1 1 8   24 11 o 6.010520 2.729149  -5.888384      9.962795 20.88790      65.1   3.222058       11.14884 -42.00276      22.19728 7.847261 3.207423 6.972945 3.411572 0.8743157      4.682562 0.01 
1 1 1 8   24 12 o 22.20045 2.158625  70.00713       13.22020 43.97747      -170.9 79.43948       15.34212 42.80685       26.05327 23.62701 2.355512 17.01765 5.087913 6.609356       5.606719 0.06 
1 1 1 8   24 13 o 11.95724 3.610168  20.66098       13.06971 43.28944      -56.7  24.40622       13.50709 -34.37496      51.77801 12.87630 3.609913 13.06629 6.039203 -0.1899939     7.035869 0.03 
1 1 1 8   24 14 f 22.60737 2.450761  73.14167       15.23238 12.71558      -48.9  85.65094       18.22778 44.18260       27.73385 24.42260 2.717309 17.18213 5.273404 7.240465       5.932332 0.02 
1 1 1 8   24 15 o 39.36552 1.670817  218.4199       18.33441 2.670455      -173.5 253.0087       22.50737 150.1984       31.60946 42.31739 1.908597 32.08252 3.587813 10.23487       4.063883 0.01 
1 1 1 8   24 16 o 9.859236 4.071809  5.391917       18.20996 12.90786      160.6  5.173431       24.81738 5.646755       26.80259 11.15223 4.690608 11.56401 4.869831 -0.4117832     6.761439 0.01 
1 1 1 8   24 17 f 11.92771 3.387251  21.31327       11.81372 14.36106      21.3   21.97212       12.99971 18.18866       28.30983 12.12759 3.586152 13.13731 5.199974 -1.009719      6.316661 0.01 
1 1 1 8   24 18 o 13.50798 3.346377  27.77637       12.56353 23.51319      176.4  29.67384       13.49477 15.43436       34.41691 13.93652 3.477273 13.47161 5.583922 0.4649076      6.578116 0.02 
1 1 1 8   24 19 o 11.90017 3.213037  21.56087       10.93055 4.514622      -88.0  20.69818       12.30263 24.79422       23.81745 11.69300 3.496371 13.30229 4.886111 -1.609289      6.008218 0.00 
1 1 1 8   24 20 o 7.989956 3.202238  5.427665       10.86813 7.764926      -6.3   8.658323       11.39904 -26.85066      36.03117 8.754947 3.345504 10.24710 4.833355 -1.492157      5.878241 0.00 
1 1 1 8   24 21 o 31.15460 1.855588  139.3283       16.07838 6.142300      132.4  199.3748       23.76219 88.62096       21.83624 37.02627 2.308509 24.08955 3.333681 12.93672       4.054953 0.01 
1 1 1 8   24 22 o 9.388829 3.473559  11.56607       12.07368 14.55005      -45.3  4.230030       14.00573 32.78989       23.82248 8.446134 3.536216 14.11938 4.920595 -5.673245      6.059462 0.01 
1 1 1 8   24 23 o 9.750442 4.342560  -0.9420649     23.88944 3.000070      110.8  0.000000       0.000000 -0.9420649     23.88944 ?        ?        9.750442 4.342560 ?              ?        0.00 
1 1 1 8   24 24 o 12.54277 4.913366  22.95483       25.04472 4.970844      -149.0 0.000000       0.000000 22.95483       25.04472 ?        ?        12.54277 4.913366 ?              ?        0.00 
1 1 1 8   25 0  o 36.96947 1.405486  191.4843       14.49069 48.58555      121.3  218.8465       31.81137 184.3202       16.27753 39.34972 2.914226 36.25341 1.611072 3.096310       3.329905 0.08 
1 1 1 8   25 1  o 54.68166 1.304383  418.2329       19.92772 17.62092      148.9  507.4718       41.33374 391.2091       22.74577 60.08499 2.467476 52.84980 1.542095 7.235184       2.909724 0.04 
1 1 1 8   25 2  o 24.20836 3.769010  84.64609       24.66249 1.572193      -118.5 91.50015       28.85320 66.05721       47.51674 25.08589 4.269544 21.56023 6.942833 3.525654       8.150579 0.00 
1 1 1 8   25 3  o 79.66589 1.467866  888.0924       32.67154 32.85683      148.6  1104.200       82.92870 848.3867       35.54645 88.45361 3.361783 77.84892 1.634304 10.60469       3.737985 0.12 
1 1 1 8   25 4  o 56.39835 1.400276  445.0637       22.06434 24.05705      150.9  613.9750       59.83888 418.4846       23.73692 65.92645 3.258826 54.65593 1.556032 11.27052       3.611257 0.07 
1 1 1 8   25 5  o 92.46161 1.351278  1196.205       34.90736 73.35535      5.7    1459.592       64.36395 1086.451       41.54862 101.9872 2.258843 88.07790 1.688414 13.90933       2.820126 0.32 
1 1 1 8   25 6  o 39.71933 1.250916  220.9342       13.86433 14.66930      72.3   260.0981       26.96877 206.8655       16.16385 42.98724 2.253356 38.41036 1.509147 4.576878       2.712036 0.03 
1 1 1 8   25 7  o 65.63094 1.264866  602.7473       23.19338 87.67632      -151.4 608.0254       38.65223 599.7776       28.99316 65.78571 2.105678 65.43732 1.585839 0.3483963      2.636051 0.28 
1 1 1 8   25 8  o 67.57789 1.312140  639.2855       24.77397 16.24111      176.4  647.1433       38.07277 633.5153       32.62591 67.86758 2.010111 67.19706 1.739269 0.6705246      2.658120 0.06 
1 1 1 8   25 9  o 28.89439 1.344399  117.1760       10.82332 18.66571      44.1   132.8332       18.89543 109.5303       13.20409 30.65174 2.221509 27.89329 1.702437 2.758446       2.798820 0.03 
1 1 1 8   25 10 o 53.03159 1.239632  393.8484       18.36699 36.01216      -14.4  384.7044       28.70758 400.1853       23.89841 52.27734 1.969015 53.38811 1.604007 -1.110771      2.539658 0.12 
1 1 1 8   25 11 o 78.70152 1.519152  868.9360       33.40376 9.395415      113.5  896.4803       44.07695 831.7709       51.19917 79.82234 1.976406 76.72462 2.391376 3.097717       3.102396 0.05 
1 1 1 8   25 12 o 42.12411 1.588160  249.5300       18.65767 33.70295      -13.1  271.7949       23.04848 207.2057       31.77804 43.90801 1.883209 38.04270 3.014444 5.865311       3.554342 0.09 
1 1 1 8   25 13 o 13.82871 2.951478  28.26681       11.05596 21.17649      -126.8 27.99763       12.35411 29.34951       24.77675 13.71540 3.270222 14.56094 5.021159 -0.8455467     5.992195 0.02 
1 1 1 8   25 14 o 20.26678 2.199742  58.81688       12.25615 7.935881      94.6   53.91053       13.81480 76.95373       26.56113 19.28941 2.631972 22.53353 4.376761 -3.244125      5.107183 0.01 
1 1 1 8   25 15 o 29.53201 3.758971  129.3520       30.31316 6.489495      106.6  0.000000       0.000000 129.3520       30.31316 ?        ?        29.53201 3.758971 ?              ?        0.01 
1 1 1 8   25 16 o 12.04565 3.309628  21.85696       11.47971 17.26151      -157.0 27.88326       12.52923 -9.660319      28.65324 13.56591 3.330632 10.35150 4.671243 3.214417       5.737040 0.02 
1 1 1 8   25 17 f 9.599854 3.366748  12.36066       11.16310 9.919329      113.4  13.04936       12.17465 8.725253       27.97158 9.905883 3.512323 11.84782 4.981271 -1.941941      6.095037 0.01 
1 1 1 8   25 18 o 19.33190 2.323853  54.44930       12.30009 9.293462      67.9   57.57536       14.19895 45.05007       24.62088 19.77439 2.635624 16.62918 4.939868 3.145208       5.599001 0.01 
1 1 1 8   25 19 o 6.303471 2.842808  -4.422299      10.59370 13.77480      26.5   -6.782043      11.10315 19.53644       35.37902 6.178318 2.834087 13.56474 5.645272 -7.386418      6.316735 0.01 
1 1 1 8   25 20 o 8.516551 3.327724  7.687449       11.46407 18.70334      -151.4 0.5683327      12.92556 33.93572       24.81915 7.667449 3.309181 14.42641 5.022793 -6.758962      6.014909 0.01 
1 1 1 8   25 21 o 5.989794 2.725283  -4.917626      9.997573 29.66504      -32.9  -4.988189      12.53285 -4.794154      16.57857 6.790026 3.074288 7.894972 3.558809 -1.104946      4.702804 0.01 
1 1 1 8   25 22 o 14.25341 4.997556  34.56593       24.59581 19.57464      168.7  0.000000       0.000000 34.56593       24.59581 ?        ?        14.25341 4.997556 ?              ?        0.02 
1 1 1 8   25 23 o 14.46105 5.064500  36.64753       25.25447 10.42726      128.0  0.000000       0.000000 36.64753       25.25447 ?        ?        14.46105 5.064500 ?              ?        0.01 
1 1 1 8   26 0  o 52.32861 1.386827  383.4931       20.25766 34.13919      24.7   486.4057       46.76701 359.7239       22.47564 58.71142 2.859660 50.65937 1.589936 8.052055       3.271934 0.10 
1 1 1 8   26 1  o 39.13613 2.821534  216.7066       30.64424 44.38100      -144.8 204.5310       37.54450 241.0067       53.04030 37.86399 3.591984 40.83871 4.736340 -2.974716      5.944347 0.10 
1 1 1 8   26 2  o 71.14802 1.339437  708.4043       26.62538 11.10838      30.7   764.0660       50.04394 686.4274       31.44535 73.69989 2.433716 70.00821 1.607669 3.691681       2.916774 0.04 
1 1 1 8   26 3  o 61.31344 1.331922  526.1317       22.81631 21.29452      54.9   591.4850       45.09499 503.6449       26.45197 64.81312 2.494976 59.94562 1.580771 4.867500       2.953598 0.07 
1 1 1 8   26 4  o 54.29875 1.320815  412.6680       20.03746 10.93237      69.8   424.3159       39.09181 408.5172       23.33619 54.85590 2.557695 53.98339 1.548846 0.8725014      2.990105 0.03 
1 1 1 8   26 5  f 59.57598 1.539313  497.5678       25.60029 49.06056      -73.2  0.000000       0.000000 497.5678       25.60029 ?        ?        59.57598 1.539313 ?              ?        0.16 
1 1 1 8   26 6  o 62.26584 1.278676  542.7838       22.24442 47.63701      154.7  595.9092       40.85624 520.4006       26.51968 65.05529 2.251230 60.91642 1.559482 4.138866       2.738616 0.17 
1 1 1 8   26 7  o 25.14108 1.499118  88.90709       10.48224 27.26303      -87.6  105.9264       23.25654 84.56815       11.74265 27.16836 3.120458 24.48956 1.727306 2.678802       3.566629 0.04 
1 1 1 8   26 8  o 29.69947 1.423816  123.9233       11.78004 28.33698      6.7    65.62656       21.59173 148.6300       14.05635 21.11799 3.799195 32.51558 1.551763 -11.39759      4.103883 0.06 
1 1 1 8   26 9  o 43.85065 1.278268  269.6718       15.64390 16.03006      62.4   279.5463       26.44601 264.3566       19.40268 44.49328 2.133646 43.36711 1.604130 1.126167       2.669397 0.05 
1 1 1 8   26 10 o 49.29507 1.989192  342.8355       27.33998 23.23722      -128.8 342.8355       27.33998 0.000000       0.000000 49.29507 1.989192 ?        ?        ?              ?        0.08 
1 1 1 8   26 11 o 27.67034 1.313981  107.6345       10.12912 45.04916      4.9    167.6352       18.47541 81.84927       12.11160 34.43697 1.927951 24.04478 1.816325 10.39219       2.648779 0.09 
1 1 1 8   26 12 o 40.94554 1.601781  236.1839       18.28866 33.10107      -174.3 257.3647       22.90637 198.9419       30.37401 42.66626 1.926561 37.19423 2.946981 5.472031       3.520843 0.10 
1 1 1 8   26 13 o 26.09319 1.944722  96.77326       14.07541 37.07290      146.7  96.16129       16.41952 98.46933       27.33499 25.92456 2.290468 25.67115 3.936599 0.2534084      4.554455 0.07 
1 1 1 8   26 14 o 46.56006 1.616553  306.1446       20.99689 10.33386      10.2   366.5378       26.09252 195.1820       35.36797 50.87166 1.838842 36.40081 3.521601 14.47086       3.972784 0.04 
1 1 1 8   26 15 o 43.73231 1.649541  270.7798       20.11858 21.53857      -163.0 326.3826       24.87092 165.5176       34.21998 47.93314 1.860676 33.22440 3.752041 14.70874       4.188069 0.08 
1 1 1 8   26 16 o 20.81954 2.204215  62.69313       12.62691 39.85570      25.4   64.79842       14.07156 53.99043       28.60978 21.09346 2.432203 18.09792 5.311796 2.995544       5.842156 0.07 
1 1 1 8   26 17 o 31.73600 2.024802  144.6192       17.85972 27.04275      -123.6 197.0831       23.37948 71.10376       27.67541 36.93969 2.276384 20.82998 4.846900 16.10971       5.354845 0.07 
1 1 1 8   26 18 o 13.20505 3.357940  27.18609       12.41478 15.49406      30.7   30.13036       13.27062 6.542700       35.13924 13.87837 3.439913 12.29038 5.378297 1.587996       6.384284 0.02 
1 1 1 8   26 19 o 32.54239 1.897758  152.5362       17.17958 17.28352      130.7  195.1734       24.11912 108.6280       24.47599 36.51999 2.376762 26.58491 3.370975 9.935087       4.124617 0.05 
1 1 1 8   26 20 o 18.47705 3.993299  55.74804       20.01232 8.791676      -127.9 0.000000       0.000000 55.74804       20.01232 ?        ?        18.47705 3.993299 ?              ?        0.01 
1 1 1 8   26 21 o 9.178086 4.208386  -7.946345      24.44801 13.01686      -42.6  0.000000       0.000000 -7.946345      24.44801 ?        ?        9.178086 4.208386 ?              ?        0.01 
1 1 1 8   26 22 o 10.77472 4.652401  8.505893       25.57162 12.97685      134.9  0.000000       0.000000 8.505893       25.57162 ?        ?        10.77472 4.652401 ?              ?        0.01 
1 1 1 8   27 0  o 21.27050 1.975871  64.05920       11.60788 21.66376      104.7  40.71523       27.72107 69.02268       12.78251 16.81831 5.290207 22.06790 2.098439 -5.249590      5.691198 0.03 
1 1 1 8   27 1  o 44.94382 1.414959  283.2057       17.74529 24.00223      124.0  329.8087       41.06833 272.5074       19.67699 48.19526 3.065838 44.06326 1.601009 4.131996       3.458698 0.07 
1 1 1 8   27 2  o 36.53734 1.436619  187.3110       14.63667 16.88374      8.7    250.1733       37.08838 175.7146       15.92960 41.90665 3.191709 35.36541 1.616461 6.541241       3.577702 0.04 
1 1 1 8   27 3  o 26.14330 1.559122  96.15524       11.33638 10.82188      -48.2  104.3406       30.03524 94.79546       12.24183 26.69982 4.162010 25.93998 1.698484 0.7598381      4.495239 0.02 
1 1 1 8   27 4  o 54.84028 1.338791  421.3169       20.51271 16.07755      -167.6 416.0097       41.39889 423.0439       23.61545 54.18256 2.743685 54.90602 1.540973 -0.7234612     3.146809 0.06 
1 1 1 8   27 5  o 69.15297 1.310059  670.0253       25.31118 28.74523      -175.1 879.2855       52.19742 605.6926       28.94153 78.91940 2.369992 65.70573 1.576549 13.21368       2.846466 0.14 
1 1 1 8   27 6  f 52.50603 1.274022  386.3029       18.68947 26.07761      -50.1  460.0024       36.61917 360.3437       21.73313 57.05415 2.301988 50.65289 1.537483 6.401253       2.768213 0.10 
1 1 1 8   27 7  o 67.16610 1.430963  632.8510       26.85278 33.41828      54.5   599.2701       60.18587 641.1970       30.00474 64.67986 3.341872 67.57455 1.589264 -2.894691      3.700523 0.16 
1 1 1 8   27 8  o 39.56641 1.324952  219.7968       14.62597 31.04690      56.2   235.2499       28.25750 214.1419       17.09390 40.67963 2.498307 39.01353 1.571465 1.666092       2.951447 0.09 
1 1 1 8   27 9  o 51.53864 1.961567  375.1051       28.19379 24.93702      111.1  390.1543       31.41537 312.8121       63.91525 52.50849 2.145942 45.65423 5.097759 6.854256       5.531023 0.10 
1 1 1 8   27 10 o 15.12091 1.802752  32.66960       7.466145 35.08656      -119.1 28.56772       17.95555 33.52707       8.209514 13.88841 4.239435 15.28894 1.967449 -1.400529      4.673721 0.04 
1 1 1 8   27 11 o 34.87411 1.302902  171.0371       12.67248 17.04823      95.5   202.0766       22.54629 156.7028       15.32171 37.70264 2.149291 33.31035 1.651481 4.392292       2.710506 0.05 
1 1 1 8   27 12 o 32.12157 1.543856  145.7148       13.81468 0.9257118     3.8    189.8644       32.79464 136.1903       15.23210 36.02842 3.294386 30.99929 1.766029 5.029133       3.737892 0.00 
1 1 1 8   27 13 f 31.50933 1.750884  140.9136       15.35310 30.70367      153.2  0.000000       0.000000 140.9136       15.35310 ?        ?        31.50933 1.750884 ?              ?        0.09 
1 1 1 8   27 14 o 24.10848 2.082607  83.52599       13.89034 9.752270      -64.7  79.37417       15.81230 97.55817       29.06954 23.36951 2.458565 25.02627 4.313181 -1.656757      4.964682 0.02 
1 1 1 8   27 15 o 11.69660 3.368479  20.86151       11.60382 8.443065      -147.9 26.32158       12.97280 -0.9899413     25.95223 13.05747 3.489357 10.42968 4.591181 2.627788       5.766676 0.01 
1 1 1 8   27 16 o 23.96871 2.014120  82.86248       13.36314 9.108039      -179.5 106.3601       15.66802 20.15363       25.59568 27.14689 2.081657 12.64179 4.962658 14.50510       5.381568 0.02 
1 1 1 8   27 17 o 11.48496 3.265803  20.45783       10.97455 4.529213      150.4  21.84468       12.30992 15.08584       24.22746 11.83497 3.487134 11.69776 4.747992 0.1372070      5.890970 0.00 
1 1 1 8   27 18 o 18.18681 2.418208  49.14468       11.98321 11.25770      -5.0   61.48584       14.40434 21.40610       21.59521 20.28330 2.601646 12.17513 4.616063 8.108175       5.298736 0.02 
1 1 1 8   27 19 o 9.634998 4.055662  6.868463       18.57644 7.167871      -104.0 0.000000       0.000000 6.868463       18.57644 ?        ?        9.634998 4.055662 ?              ?        0.01 
1 1 1 8   27 20 o 14.81090 4.407477  37.76126       19.58622 8.394013      172.2  0.000000       0.000000 37.76126       19.58622 ?        ?        14.81090 4.407477 ?              ?        0.01 
1 1 1 8   27 21 o 15.13715 5.211641  42.58676       26.68864 2.414844      88.9   0.000000       0.000000 42.58676       26.68864 ?        ?        15.13715 5.211641 ?              ?        0.00 
1 1 1 8   28 0  o 62.38253 1.391598  545.6083       24.25423 28.56356      -87.1  585.5201       50.07455 533.3747       27.72332 64.21336 2.797850 61.62043 1.611694 2.592937       3.228858 0.14 
1 1 1 8   28 1  o 58.99477 1.382429  487.9881       22.78595 25.69426      68.9   482.0133       46.89851 489.8342       26.06973 58.20338 2.893100 59.05187 1.581551 -0.8484917     3.297170 0.12 
1 1 1 8   28 2  o 15.26483 2.237195  33.55246       9.258175 19.93353      -90.0  12.52203       23.26370 37.50999       10.09175 11.92448 4.715734 16.14385 2.302605 -4.219368      5.247869 0.02 
1 1 1 8   28 3  o 26.33532 1.556714  97.71264       11.40294 18.53538      -23.5  91.38010       29.49993 98.82501       12.36396 24.73999 4.430578 26.46688 1.680712 -1.726892      4.738651 0.04 
1 1 1 8   28 4  o 21.72896 1.628016  66.70598       9.811589 6.156469      103.9  92.54504       28.74743 63.29919       10.43838 24.93019 4.281463 21.13931 1.784024 3.790880       4.638283 0.01 
1 1 1 8   28 5  o 7.123533 2.533366  6.225533       6.338030 23.01307      126.8  28.39970       24.84923 4.682611       6.554828 14.42584 5.025635 6.734940 2.545499 7.690901       5.633522 0.01 
1 1 1 8   28 6  o 47.74315 1.297877  320.0037       17.29627 26.00513      12.7   378.4395       35.96287 302.4194       19.72773 51.58594 2.502707 46.36800 1.524892 5.217941       2.930672 0.10 
1 1 1 8   28 7  o 9.771274 4.174666  1.045924       20.18349 13.85104      -6.9   2.190938       22.10939 -4.680724      49.44492 10.32317 4.388520 14.27308 6.307831 -3.949909      7.684259 0.01 
1 1 1 8   28 8  o 23.40807 1.553109  77.42299       10.09986 28.52975      -147.9 77.02148       23.86267 77.51061       11.14759 22.69394 3.904332 23.39188 1.717686 -0.6979485     4.265472 0.06 
1 1 1 8   28 9  o 35.12076 1.484261  173.8574       14.53131 12.74107      -122.8 179.2845       38.41648 172.9512       15.69763 34.71392 4.036157 35.00158 1.609533 -0.2876587     4.345245 0.04 
1 1 1 8   28 10 o 18.50153 1.690743  48.71972       8.643200 28.53354      117.2  52.01036       20.44507 48.00364       9.537374 18.40642 4.082597 18.32169 1.890274 0.8473206E-01  4.498971 0.05 
1 1 1 8   28 11 o 18.27114 1.787208  47.69654       9.006749 13.80332      -114.5 57.29160       25.84871 46.37061       9.608934 18.97524 4.856065 17.97635 1.944108 0.9988976      5.230767 0.02 
1 1 1 8   28 12 o 44.07699 1.659976  275.4280       20.40553 20.21371      113.8  304.3181       26.44748 232.9339       32.07559 46.15594 2.056067 39.93209 2.894679 6.223854       3.550574 0.09 
1 1 1 8   28 13 o 35.89432 1.826879  183.8052       18.26063 24.30621      98.3   213.5155       22.65002 128.6359       30.86481 38.56203 2.110360 28.92921 3.919432 9.632822       4.451468 0.09 
1 1 1 8   28 14 o 22.22428 1.644958  70.52398       10.14154 21.04062      -74.2  49.60581       16.19126 84.02913       13.00973 17.99158 3.344134 24.17065 1.942853 -6.179068      3.867546 0.05 
1 1 1 8   28 15 o 6.863889 3.025076  -1.855422      11.29782 12.60846      156.0  -7.992919      11.88507 55.68744       36.39164 6.278307 2.898826 17.59246 6.084451 -11.31416      6.739713 0.01 
1 1 1 8   28 16 o 21.00477 2.265872  64.81339       13.08717 20.46071      -94.0  68.26745       15.28187 55.31171       25.34614 21.39727 2.610235 17.88832 4.918912 3.508953       5.568574 0.04 
1 1 1 8   28 17 o 8.436217 3.224531  8.484406       10.59134 3.515852      56.5   11.10107       12.52013 1.899710       19.86109 9.308703 3.518065 9.290140 4.054868 0.1856327E-01  5.368309 0.00 
1 1 1 8   28 18 o 19.42845 3.934319  62.14452       20.62272 8.288816      -11.9  0.000000       0.000000 62.14452       20.62272 ?        ?        19.42845 3.934319 ?              ?        0.02 
1 1 1 8   28 19 o 16.97192 4.208852  49.26524       19.85906 6.901042      93.6   0.000000       0.000000 49.26524       19.85906 ?        ?        16.97192 4.208852 ?              ?        0.01 
1 1 1 8   28 20 o 16.13545 5.273019  50.13015       27.35120 8.938466      -47.4  0.000000       0.000000 50.13015       27.35120 ?        ?        16.13545 5.273019 ?              ?        0.01 
1 1 1 8   29 0  o 24.46480 1.700886  84.63873       11.55353 11.11070      -19.2  95.79156       26.15943 81.93605       12.87756 25.46769 3.791904 24.02598 1.934758 1.441717       4.256974 0.03 
1 1 1 8   29 1  o 67.16552 1.392035  633.4365       26.12206 38.78039      -41.9  723.0200       55.95815 608.4755       29.53797 71.14210 2.820900 65.77275 1.607399 5.369347       3.246723 0.24 
1 1 1 8   29 2  o 32.38287 1.493871  147.6877       13.47931 34.51589      122.0  146.7620       31.62182 147.8932       14.90088 31.66200 3.640877 32.37616 1.652781 -0.7141590     3.998459 0.10 
1 1 1 8   29 3  o 21.47168 1.867389  65.51421       11.09111 9.298203      -119.4 0.000000       0.000000 65.51421       11.09111 ?        ?        21.47168 1.867389 ?              ?        0.02 
1 1 1 8   29 4  o 25.45941 1.584857  91.56155       11.21735 28.54975      96.4   120.0832       29.56826 86.76653       12.12365 28.49856 3.808854 24.74783 1.765004 3.750731       4.197929 0.07 
1 1 1 8   29 5  o 34.96342 1.419419  172.1250       13.83666 25.73709      19.4   198.8018       34.36542 166.9636       15.11607 36.93669 3.367043 34.40251 1.576864 2.534180       3.717994 0.09 
1 1 1 8   29 6  o 10.38175 4.292763  6.255033       20.27291 33.14317      -135.7 18.57788       22.26565 -53.49126      49.02701 12.45923 4.695354 11.41813 5.457339 1.041097       7.199229 0.03 
1 1 1 8   29 7  o 24.83990 1.509188  87.22297       10.42437 5.202400      -171.4 112.9257       26.17086 82.37599       11.36485 27.64688 3.463964 24.09890 1.698821 3.547981       3.858113 0.01 
1 1 1 8   29 8  o 14.26712 1.991067  29.42067       7.720698 5.090317      162.1  41.64225       23.64893 27.96265       8.168261 16.30144 4.841102 13.85670 2.181964 2.444737       5.310107 0.01 
1 1 1 8   29 9  o 20.05590 1.734731  57.35743       9.624950 24.06211      15.0   68.21520       27.89341 55.88989       10.25480 20.64493 4.908240 19.76073 1.880059 0.8842010      5.255991 0.05 
1 1 1 8   29 10 o 37.16636 1.504569  195.4984       15.59101 16.36543      161.4  146.6665       35.03601 207.5560       17.40979 30.86199 4.169899 38.25353 1.632718 -7.391544      4.478150 0.06 
1 1 1 8   29 11 o 17.24377 1.999409  43.02457       9.454299 13.26360      29.2   8.343567       25.96816 48.32392       10.15095 11.35487 4.788235 18.28057 2.021214 -6.925692      5.197355 0.02 
1 1 1 8   29 12 o 27.72862 1.511780  109.2732       11.66760 21.16825      -57.6  83.93234       20.04387 122.2605       14.34927 23.63288 3.111156 29.24632 1.764299 -5.613432      3.576596 0.06 
1 1 1 8   29 13 o 16.12307 1.983168  37.82841       8.745432 1.415566      163.6  3.461762       15.58055 53.63663       10.56710 8.738281 3.698069 19.23239 1.995551 -10.49410      4.202135 0.00 
1 1 1 8   29 14 o 8.985210 3.489460  9.161003       12.54446 2.361251      -156.1 8.844288       13.42374 11.34374       35.24031 9.089534 3.586052 12.49736 5.428657 -3.407826      6.506157 0.00 
1 1 1 8   29 15 o 20.18428 1.767027  58.90701       9.864373 18.92111      77.1   49.72628       15.75728 64.82371       12.64977 17.81462 3.286940 20.99772 2.188327 -3.183104      3.948765 0.04 
1 1 1 8   29 16 o 21.82926 1.715229  68.84620       10.37700 13.64644      -56.0  41.91623       15.83615 89.11070       13.73724 16.08080 3.613126 24.70685 2.007363 -8.626043      4.133302 0.03 
1 1 1 8   29 17 o 14.64673 2.658886  33.00779       10.47995 14.70785      70.0   0.000000       0.000000 33.00779       10.47995 ?        ?        14.64673 2.658886 ?              ?        0.02 
1 1 1 8   29 18 o 13.10357 2.894310  27.08990       10.31293 2.920430      -74.7  0.000000       0.000000 27.08990       10.31293 ?        ?        13.10357 2.894310 ?              ?        0.00 
1 1 1 8   29 19 o 9.479584 4.327060  -3.141490      25.46386 8.821343      -66.4  0.000000       0.000000 -3.141490      25.46386 ?        ?        9.479584 4.327060 ?              ?        0.01 
1 1 1 8   30 0  o 30.87304 1.519023  134.5466       13.06228 33.72711      151.0  191.7359       29.16671 120.1984       14.60927 36.41176 2.890757 29.11276 1.804993 7.298998       3.408002 0.11 
1 1 1 8   30 1  o 31.65058 1.694469  141.7696       14.92933 3.937794      -59.4  0.000000       0.000000 141.7696       14.92933 ?        ?        31.65058 1.694469 ?              ?        0.01 
1 1 1 8   30 2  o 8.720545 2.873553  10.54190       8.115659 21.15904      136.8  20.45310       22.73990 9.095243       8.687782 12.76041 4.758274 8.418181 2.968659 4.342232       5.608397 0.02 
1 1 1 8   30 3  o 37.52862 1.438830  198.5820       15.05836 2.335852      -115.2 234.8956       34.49393 190.0320       16.73747 40.17212 3.097213 36.66023 1.638258 3.511887       3.503800 0.01 
1 1 1 8   30 4  f 43.87168 2.729190  277.8756       33.28686 16.67981      -3.9   354.2531       41.18916 134.0814       56.51593 49.39287 2.998880 27.69909 7.227719 21.69378       7.825165 0.07 
1 1 1 8   30 5  o 27.01366 1.559751  103.3419       11.72193 7.148725      -111.8 97.22385       30.78522 104.3793       12.67685 24.97650 4.580381 27.11976 1.681340 -2.143265      4.879220 0.02 
1 1 1 8   30 6  o 26.58092 1.561329  100.1522       11.54406 7.902489      -171.1 150.9825       30.78273 91.83366       12.45290 31.80959 3.522653 25.39714 1.765991 6.412449       3.940534 0.02 
1 1 1 8   30 7  o 16.28416 1.951908  38.25874       8.703720 12.17348      -9.3   -1.367169      25.22714 43.61294       9.273113 10.32056 4.535445 17.40360 1.940059 -7.083041      4.932959 0.02 
1 1 1 8   30 8  o 6.929245 2.613088  5.287041       6.898744 21.25512      134.5  10.65242       26.08807 4.883637       7.153390 11.65993 4.849705 6.894113 2.646263 4.765815       5.524704 0.02 
1 1 1 8   30 9  o 5.483847 2.365657  -0.3225315     6.599555 4.024767      -72.1  -4.717166      18.86427 0.2903426      7.044727 8.563796 3.833354 5.785053 2.468830 2.778743       4.559575 0.00 
1 1 1 8   30 10 o 14.59618 2.191051  31.33057       8.659554 17.35834      -13.2  -6.556649      18.38620 42.13052       9.816493 8.232944 3.725998 16.99414 2.113010 -8.761192      4.283442 0.03 
1 1 1 8   30 11 o 8.314157 2.726489  9.933123       7.309650 14.59862      -166.0 10.60719       16.20540 9.760949       8.190155 9.916846 3.931390 8.385345 2.887068 1.531501       4.877601 0.01 
1 1 1 8   30 12 o 18.46884 2.107857  49.93891       10.68206 2.917691      92.3   15.39998       24.04340 58.43307       11.92344 11.60744 4.723037 19.96720 2.172318 -8.359759      5.198658 0.01 
1 1 1 8   30 13 o 30.56192 1.943102  135.4140       16.50564 25.63951      9.4    127.7647       20.64474 148.9665       27.47939 29.30455 2.546794 31.12313 3.206002 -1.818583      4.094460 0.09 
1 1 1 8   30 14 o 29.06490 1.899700  122.7208       15.34186 14.16928      153.6  130.0355       19.42263 110.5848       25.01768 29.61395 2.367169 26.44868 3.469124 3.165268       4.199799 0.05 
1 1 1 8   30 15 o 15.78027 2.204940  37.18150       9.456223 14.22651      8.9    26.71999       16.04999 42.74374       11.70315 12.63286 4.031777 16.74950 2.583873 -4.116646      4.788697 0.03 
1 1 1 8   30 16 o 9.150454 3.680829  9.497348       14.41519 6.463444      89.4   0.5618396      22.39074 15.82266       18.83864 9.367434 4.185895 10.70745 4.240703 -1.340016      5.958631 0.01 
1 1 1 8   30 17 o 8.726694 3.285187  10.30709       10.89331 19.43850      157.5  0.000000       0.000000 10.30709       10.89331 ?        ?        8.726694 3.285187 ?              ?        0.02 
1 1 1 8   30 18 o 18.40915 2.466638  51.76177       12.36776 12.76939      -100.3 0.000000       0.000000 51.76177       12.36776 ?        ?        18.40915 2.466638 ?              ?        0.03 
1 1 1 8   31 0  o 36.23390 1.449172  185.5698       14.64093 5.512465      69.1   257.8122       31.77883 166.1042       16.49592 42.13135 2.714178 34.19123 1.732482 7.940125       3.219978 0.02 
1 1 1 8   31 1  o 40.05745 1.432519  226.7345       16.00643 13.15760      -148.8 308.2288       35.43644 205.8454       17.94096 46.02512 2.768579 38.07954 1.690546 7.945572       3.243913 0.07 
1 1 1 8   31 2  o 15.26575 2.503636  34.38780       10.30841 18.97913      -5.9   0.000000       0.000000 34.38780       10.30841 ?        ?        15.26575 2.503636 ?              ?        0.04 
1 1 1 8   31 3  o 11.19867 5.312781  -36.57114      44.73416 3.567134      1.5    0.000000       0.000000 -36.57114      44.73416 ?        ?        11.19867 5.312781 ?              ?        0.00 
1 1 1 8   31 4  o 5.959603 2.551373  0.1079065      7.566714 19.10632      59.6   12.27568       21.83433 -1.552871      8.066592 11.21847 4.523959 5.847404 2.567337 5.371068       5.201675 0.01 
1 1 1 8   31 5  o 17.40410 1.963596  43.79990       9.381552 19.59866      -82.9  32.38885       23.99512 45.85899       10.19290 14.38251 4.942041 17.77347 2.092713 -3.390957      5.366863 0.04 
1 1 1 8   31 6  o 40.30437 1.434060  230.2252       16.12269 15.12444      86.1   297.1524       38.97120 216.4050       17.70927 44.62396 3.145989 38.99309 1.629146 5.630871       3.542790 0.07 
1 1 1 8   31 7  o 45.46357 1.519281  293.7155       19.27090 9.707755      149.3  290.8503       41.86309 294.4859       21.70765 43.73720 3.453873 45.41880 1.713745 -1.681595      3.855666 0.05 
1 1 1 8   31 8  o 23.18427 1.913010  77.60547       12.28127 9.825130      4.1    66.64923       28.98942 80.00196       13.55806 19.58562 5.208100 23.46950 2.089502 -3.883879      5.611624 0.03 
1 1 1 8   31 9  o 18.62717 2.091506  50.71606       10.69690 18.62601      -22.9  33.07635       25.29782 54.55656       11.80406 14.19491 5.059914 19.26916 2.233937 -5.074244      5.531112 0.04 
1 1 1 8   31 10 o 5.854024 2.559376  -0.8918277     7.941319 9.596848      -163.5 19.93748       22.68891 -3.799790      8.477555 12.00260 4.683910 5.588823 2.529634 6.413775       5.323350 0.01 
1 1 1 8   31 11 o 10.74467 3.825015  17.31294       14.45196 10.77952      -62.8  25.21676       15.82422 -22.42011      35.47969 12.43484 4.006798 9.987107 4.736085 2.447733       6.203622 0.01 
1 1 1 8   31 12 o 8.754642 2.911299  11.39502       8.324761 13.62561      -173.5 -4.358022      15.54186 17.73305       9.858208 7.581401 3.428939 10.59524 3.120285 -3.013835      4.636141 0.01 
1 1 1 8   31 13 o 18.77736 2.011377  51.97374       10.38788 11.06306      23.0   16.50399       16.73857 74.19138       13.24763 10.66184 4.058897 22.39255 2.143643 -11.73070      4.590191 0.03 
1 1 1 8   31 14 o 7.255786 3.053555  3.090655       10.52712 3.286376      108.7  0.000000       0.000000 3.090655       10.52712 ?        ?        7.255786 3.053555 ?              ?        0.00 
1 1 1 8   31 15 o 17.18244 3.395700  48.36457       15.72322 14.32808      17.5   70.85061       25.56347 34.68163       19.94128 19.60649 4.723065 13.80400 4.501876 5.802490       6.524893 0.03 
1 1 1 8   31 16 o 10.24370 4.166335  13.96713       18.69990 17.63624      171.3  0.000000       0.000000 13.96713       18.69990 ?        ?        10.24370 4.166335 ?              ?        0.02 
1 1 1 8   31 17 o 8.624425 3.842121  1.137122       18.71389 6.459878      -120.7 0.000000       0.000000 1.137122       18.71389 ?        ?        8.624425 3.842121 ?              ?        0.01 
1 1 1 8   32 0  o 12.65447 2.768270  24.36275       9.514421 23.81428      48.3   39.35933       20.44785 20.21869       10.74891 15.49116 4.474681 11.44919 3.224046 4.041969       5.515183 0.04 
1 1 1 8   32 1  o 16.63529 4.407540  45.46330       20.80983 4.768438      -49.9  41.76558       23.19361 60.72910       47.12600 15.81594 4.816403 18.11051 6.829663 -2.294566      8.357155 0.01 
1 1 1 8   32 2  o 17.66755 2.145596  45.63805       10.37412 14.11066      9.3    70.12492       24.54571 40.31274       11.44673 20.73444 4.374894 16.42918 2.578576 4.305260       5.078262 0.04 
1 1 1 8   32 3  o 22.55775 1.803595  73.24904       11.27238 6.218489      77.0   71.78638       24.38693 73.64645       12.71188 20.98410 4.304164 22.52673 2.041921 -1.542631      4.763956 0.02 
1 1 1 8   32 4  o 14.87557 2.380316  32.97061       9.559397 15.99273      -108.1 31.18573       22.00079 33.38601       10.61364 13.83604 4.732900 14.86525 2.652864 -1.029213      5.425682 0.03 
1 1 1 8   32 5  o 9.054488 2.997741  11.98526       8.828938 2.995612      -171.1 0.000000       0.000000 11.98526       8.828938 ?        ?        9.054488 2.997741 ?              ?        0.00 
1 1 1 8   32 6  f 6.934503 2.794674  3.941603       8.326656 13.37107      -178.5 10.88158       21.43454 2.708167       9.036357 10.66139 4.411743 6.888097 2.858689 3.773292       5.256955 0.01 
1 1 1 8   32 7  o 33.49864 1.637992  160.9124       15.28379 20.15624      -82.6  189.3678       33.68184 153.5340       17.15122 34.81266 3.510876 32.57960 1.892395 2.233055       3.988410 0.09 
1 1 1 8   32 8  o 9.369673 3.117081  13.14400       9.542994 13.70044      48.8   13.31839       24.93480 13.11408       10.32942 11.26486 4.717482 9.432706 3.242475 1.832153       5.724358 0.02 
1 1 1 8   32 9  o 14.03590 2.847063  30.69394       10.78243 18.40564      -178.4 55.11452       25.69022 25.47227       11.87940 17.33096 5.018439 12.56496 3.330585 4.766003       6.023083 0.04 
1 1 1 8   32 10 f 35.36455 2.093879  183.8783       20.59597 11.98972      -69.6  154.3436       32.56111 203.5762       26.59145 30.60422 3.896307 36.72038 2.608926 -6.116161      4.689105 0.06 
1 1 1 8   32 11 o 7.471516 3.031817  5.106978       9.875593 21.95581      63.0   1.664703       20.46972 6.151253       11.27448 9.134446 4.046664 7.980064 3.238976 1.154382       5.183286 0.02 
1 1 1 8   32 12 o 23.21152 1.981369  79.50478       12.72657 4.453629      49.1   76.73254       24.85323 80.49006       14.81652 20.78365 4.416394 23.12914 2.324327 -2.345499      4.990695 0.01 
1 1 1 8   32 13 o 9.140980 3.673186  10.21820       14.33942 12.56231      -57.5  35.74996       22.89762 -6.255333      18.39261 13.72125 4.821093 7.870622 3.623992 5.850630       6.031273 0.01 
1 1 1 8   32 14 o 6.829526 2.919108  1.983992       9.876275 10.41672      60.9   35.76905       20.39125 -8.370427      11.28871 13.79380 4.555333 5.869041 2.748414 7.924763       5.320229 0.01 
1 1 1 8   32 15 o 9.844753 3.466139  15.57447       11.83994 13.80678      -152.6 0.000000       0.000000 15.57447       11.83994 ?        ?        9.844753 3.466139 ?              ?        0.02 
1 1 1 8   32 16 o 8.328251 3.285525  8.741369       11.26753 4.135062      -81.7  0.000000       0.000000 8.741369       11.26753 ?        ?        8.328251 3.285525 ?              ?        0.00 
1 1 1 8   33 0  o 13.11112 2.995423  26.91818       10.73170 18.52436      -93.1  47.47564       21.44521 20.05018       12.39540 16.59715 4.508688 11.25850 3.536979 5.338655       5.730488 0.04 
1 1 1 8   33 1  o 25.13165 1.840364  91.49274       12.83258 20.21784      159.0  95.81065       27.32218 90.27065       14.53558 24.04834 4.220342 24.82158 2.116166 -0.7732391     4.721170 0.08 
1 1 1 8   33 2  f 4.964992 2.351522  -9.262365      8.693517 13.64122      -14.1  16.86665       19.73246 -15.55556      9.684011 11.16292 4.364655 4.740751 2.304751 6.422174       4.935797 0.01 
1 1 1 8   33 3  o 18.99012 2.089739  53.08785       10.90438 12.78342      -121.9 47.97216       23.36940 54.51165       12.32880 16.42159 4.795483 19.11654 2.358286 -2.694948      5.343985 0.04 
1 1 1 8   33 4  o 9.351222 3.070290  13.22967       9.268152 6.473509      53.4   22.26734       22.47610 11.37809       10.17335 12.12081 4.680703 8.969435 3.207453 3.151374       5.674216 0.01 
1 1 1 8   33 5  o 16.84491 2.343613  42.60524       10.73146 16.89721      166.4  55.03813       24.94936 39.78283       11.88729 17.35602 4.920357 16.06710 2.746716 1.288918       5.635100 0.04 
1 1 1 8   33 6  o 38.98914 1.600804  218.8040       17.40075 16.10576      -25.6  215.4164       35.62980 219.8651       19.94051 36.70076 3.517797 38.90084 1.839920 -2.200077      3.969912 0.10 
1 1 1 8   33 7  o 25.21410 2.060018  93.79025       14.38555 7.935479      167.0  0.000000       0.000000 93.79025       14.38555 ?        ?        25.21410 2.060018 ?              ?        0.03 
1 1 1 8   33 8  o 21.14572 3.781589  74.83067       21.52108 23.70149      12.3   99.78287       26.40155 25.41838       37.15287 24.19938 4.047788 12.90735 5.590541 11.29203       6.902082 0.08 
1 1 1 8   33 9  o 23.91063 1.957909  84.35712       12.96515 17.53629      -117.6 95.40961       26.71272 80.95115       14.82889 23.36101 4.249240 23.17445 2.321502 0.1865578      4.842047 0.06 
1 1 1 8   33 10 f 18.41838 2.370965  51.69419       11.91807 5.355288      -31.8  47.45654       23.51101 53.15969       13.82612 15.61638 4.866096 18.41238 2.773721 -2.796001      5.601109 0.02 
1 1 1 8   33 11 o 9.031095 3.378455  11.91011       11.48218 11.11598      99.8   -3.806072      21.04723 18.56947       13.70054 8.514423 3.904323 10.58606 3.728432 -2.071640      5.398606 0.01 
1 1 1 8   33 12 o 14.99453 3.066076  36.74741       12.41100 16.86353      148.4  11.69322       22.85317 47.22762       14.78056 10.23738 4.409104 16.90862 3.246759 -6.671239      5.475550 0.04 
1 1 1 8   33 13 o 18.84181 2.399830  54.76423       12.34692 17.35791      -42.4  35.76905       24.54408 61.19973       14.28618 13.27216 4.944544 19.72790 2.659626 -6.455739      5.614457 0.05 
1 1 1 8   33 14 o 8.158751 3.203050  8.618745       10.66338 8.168919      108.9  -3.811801      21.06898 12.89940       12.36384 8.399499 3.871551 9.231379 3.494414 -0.8318796     5.215346 0.01 
1 1 1 8   34 0  o 9.570670 3.181431  14.28195       9.941514 10.36531      -33.5  48.20133       19.35121 2.119596       11.58759 16.56527 4.181437 7.348828 3.151936 9.216439       5.236327 0.02 
1 1 1 8   34 1  o 19.03708 2.196318  54.26698       11.46780 6.136508      7.1    53.94959       23.03990 54.37151       13.22198 17.07232 4.687910 18.82411 2.581999 -1.751787      5.351936 0.02 
1 1 1 8   34 2  o 27.94673 1.817190  114.1249       14.11174 3.041353      -126.2 147.8314       27.65627 102.2599       16.40856 30.36304 3.313883 26.12939 2.270167 4.233648       4.016899 0.02 
1 1 1 8   34 3  o 13.19750 2.893561  27.81228       10.37459 4.725393      -32.5  35.04336       22.16846 25.78445       11.73949 13.70882 4.748469 12.48646 3.311442 1.222359       5.789094 0.01 
1 1 1 8   34 4  o 22.49612 1.934247  74.71758       12.03920 12.19600      -147.8 109.4461       25.57465 64.83067       13.64573 25.63240 3.676252 20.64216 2.411470 4.990242       4.396591 0.05 
1 1 1 8   34 5  o 19.19843 2.344222  56.06693       12.31358 7.585958      85.2   54.71348       25.88702 56.46271       13.99866 16.50437 5.100069 19.01630 2.711526 -2.511927      5.776078 0.02 
1 1 1 8   34 6  o 11.25383 3.233665  21.03309       10.70500 4.322144      56.5   28.37844       21.87875 18.72109       12.27466 12.45849 4.662956 10.61822 3.535245 1.840269       5.851591 0.01 
1 1 1 8   34 7  o 19.68406 2.240755  58.71040       12.10396 2.789077      71.9   50.68397       24.12613 61.41016       13.99230 15.92700 4.923882 19.89540 2.577785 -3.968402      5.557840 0.01 
1 1 1 8   34 8  o 8.942032 3.265121  12.09025       10.61147 2.883466      -92.2  18.05067       20.49705 9.907784       12.40299 10.77675 4.369740 8.704594 3.442999 2.072152       5.563171 0.00 
1 1 1 8   34 9  o 17.58524 3.019851  50.36182       14.30263 4.305418      -33.6  0.000000       0.000000 50.36182       14.30263 ?        ?        17.58524 3.019851 ?              ?        0.01 
1 1 1 8   34 10 o 10.52202 3.371733  18.79958       11.21640 16.95634      126.2  18.70189       22.08299 18.83355       13.02107 10.84464 4.481868 10.50205 3.639149 0.3425951      5.773262 0.03 
1 1 1 8   34 11 o 15.35670 2.912485  38.54401       12.03894 11.69811      -42.3  37.52600       23.69767 38.89814       13.97692 13.37443 4.880027 15.03148 3.407082 -1.657049      5.951711 0.03 
1 1 1 8   34 12 o 9.923512 3.399123  16.64401       11.34884 9.311790      -127.9 -6.300167      22.04873 24.91354       13.23695 8.262353 3.860008 11.78884 3.647632 -3.526488      5.310827 0.01 
1 1 1 8   34 13 o 8.144168 3.234940  8.623834       10.99266 0.3591330     -14.7  26.58330       20.85654 1.715830       12.93516 11.74386 4.515785 7.385798 3.246641 4.358063       5.561743 0.00 
1 1 1 8   35 0  o 9.777799 4.129553  11.82323       19.36333 10.75351      144.1  0.000000       0.000000 11.82323       19.36333 ?        ?        9.777799 4.129553 ?              ?        0.02 
1 1 1 8   35 1  o 9.293858 3.215036  13.86523       10.16109 19.62220      71.8   10.49964       19.58363 15.10507       11.88624 9.639264 4.115046 9.664573 3.465691 -0.2530861E-01 5.380020 0.03 
1 1 1 8   35 2  o 17.40650 2.406008  46.95639       11.38834 9.623837      -113.7 49.55724       22.01600 46.00624       13.30695 15.78201 4.666970 16.84282 2.934418 -1.060804      5.512841 0.03 
1 1 1 8   35 3  o 16.70453 2.513678  43.69520       11.36829 11.67852      -166.5 31.60587       23.19335 47.51811       13.04246 12.62282 4.784273 17.21209 2.808948 -4.589278      5.547924 0.04 
1 1 1 8   35 4  o 10.28489 3.404248  17.92265       11.38598 17.54413      -28.4  25.51386       22.40047 15.27815       13.22130 11.72199 4.629996 9.744759 3.629295 1.977227       5.882911 0.03 
1 1 1 8   35 5  o 8.557224 3.770641  4.218004       17.54510 12.14591      75.7   3.645656       20.85738 5.603118       32.44684 8.974065 4.022845 10.34195 4.780266 -1.367883      6.247737 0.02 
1 1 1 8   35 6  o 9.089955 3.281061  13.19409       10.67374 9.474677      -85.8  17.11682       21.19744 11.86162       12.35426 10.45653 4.362131 8.945556 3.465979 1.510970       5.571462 0.02 
1 1 1 8   35 7  f 6.569762 2.895538  0.3032310      10.35171 9.257750      74.8   10.18454       20.96760 -2.881483      11.90356 9.597068 4.177907 6.549183 2.977430 3.047885       5.130302 0.01 
1 1 1 8   35 8  o 6.968138 3.022983  2.105166       10.89893 24.06004      -125.8 8.253810       20.56440 -0.2965361     12.85245 9.317395 4.094741 7.084671 3.168207 2.232725       5.177300 0.02 
1 1 1 8   35 9  o 12.99800 3.274935  29.40035       11.88594 6.173450      72.0   43.96175       23.58410 24.44252       13.76142 14.09877 4.896967 11.52651 3.738412 2.572264       6.160845 0.01 
1 1 1 8   35 10 o 7.172221 3.085778  3.253136       11.17152 4.507244      176.4  1.786161       21.89168 3.769672       12.99027 8.773446 4.007539 7.613465 3.301634 1.159981       5.192413 0.00 
1 1 1 8   35 11 o 7.146340 3.209655  -0.3286031     13.34737 2.478468      -140.7 0.000000       0.000000 -0.3286031     13.34737 ?        ?        7.146340 3.209655 ?              ?        0.00 
1 1 1 8   36 0  o 16.32572 2.556425  42.79860       11.27810 8.988624      -98.7  86.26205       23.02372 29.07705       12.93645 21.52751 3.974367 12.63751 3.529166 8.889999       5.315130 0.03 
1 1 1 8   36 1  o 11.72076 3.136362  23.88466       10.47211 15.12521      -72.8  56.16487       21.21621 13.48701       12.04113 16.56619 4.477915 9.104771 3.448049 7.461416       5.651616 0.04 
1 1 1 8   36 2  o 6.191826 2.836175  -3.471355      11.06545 10.10004      -177.5 0.000000       0.000000 -3.471355      11.06545 ?        ?        6.191826 2.836175 ?              ?        0.01 
1 1 1 8   36 3  f 10.13423 4.091845  17.80001       17.88710 4.901383      -27.8  48.01036       21.46928 -50.76036      32.34270 14.95826 4.648267 7.464810 3.731921 7.493448       5.961008 0.01 
1 1 1 8   36 4  o 5.740060 2.637456  -3.892450      9.671000 14.52505      92.0   1.362776       19.89204 -5.519085      11.06697 8.398209 3.830006 5.953366 2.765605 2.444843       4.724142 0.01 
1 1 1 8   36 5  o 6.290079 2.814564  -0.7811669     10.15969 8.299776      -99.5  -3.431767      20.59635 0.7117371E-01  11.67951 8.075424 3.758667 6.784575 3.028046 1.290849       4.826660 0.01 
1 1 1 8   36 6  o 19.79757 2.480937  62.51345       13.42216 5.583156      66.6   42.12843       24.47111 71.28493       16.05221 13.35989 4.944728 20.77469 2.839863 -7.414800      5.702207 0.02 
1 1 1 8   36 7  o 8.975029 3.330034  13.40504       11.11099 12.80171      -145.3 13.94668       21.45392 13.20651       12.98861 9.733854 4.231897 9.041584 3.539391 0.6922703      5.516905 0.02 
1 1 1 8   36 8  o 14.38310 3.060369  35.54789       11.91993 5.896677      24.6   39.81766       23.18039 34.01297       13.89827 13.10770 4.819365 13.53424 3.609386 -0.4265366     6.021125 0.02 
1 1 1 8   37 0  o 11.93032 3.176001  25.70788       10.77301 2.009984      -85.1  28.49302       20.70359 24.67379       12.61541 11.26906 4.451152 11.32630 3.569593 -0.5724525E-01 5.705677 0.01 
1 1 1 8   37 1  o 11.61407 3.346864  25.03166       11.45190 11.09370      -14.5  37.39232       20.91046 19.73586       13.68702 12.62309 4.587338 10.13735 3.707179 2.485744       5.898038 0.03 
1 1 1 8   37 2  o 7.066596 2.994633  4.799830       10.23989 5.006509      -132.8 16.15432       20.08533 0.8121618      11.90295 9.655549 4.145659 6.805166 3.045657 2.850383       5.144173 0.01 
1 1 1 8   37 3  o 5.189040 2.466331  -8.240141      9.729361 13.25784      98.6   0.2486456      19.34884 -11.11287      11.25589 7.974750 3.687973 5.371461 2.579891 2.603289       4.500776 0.01 
1 1 1 8   37 4  o 9.755679 3.508358  17.61471       12.19044 6.785625      -140.5 0.000000       0.000000 17.61471       12.19044 ?        ?        9.755679 3.508358 ?              ?        0.01 
1 1 1 8   37 5  o 9.206522 3.311166  15.03676       10.85887 6.900114      -58.0  -1.293453      20.28662 21.59454       12.85561 7.987066 3.721819 10.59870 3.618072 -2.611631      5.190605 0.01 
1 1 1 8   38 0  o 6.668802 3.023091  0.3097688      12.16351 6.119917      141.4  5.318570       19.26977 -3.007809      15.68267 8.189209 3.747938 6.963148 3.253823 1.226061       4.963305 0.01 
1 1 1 9   0  0  o 122.3081 2.257244  2092.044       77.07453 70.80727      0.0    2092.044       77.07453 2092.044       77.07453 122.3081 2.257244 122.3081 2.257244 0.000000       0.000000 0.14 
1 1 1 9   0  1  o 562.7608 8.287483  44314.33       1302.402 208.1673      0.0    44314.33       1302.402 44314.33       1302.402 562.7608 8.287483 562.7608 8.287483 0.000000       0.000000 0.94 
1 1 1 9   0  2  o 31.22937 1.912138  137.7736       16.53893 166.9185      180.0  137.7736       16.53893 137.7736       16.53893 31.22937 1.912138 31.22937 1.912138 0.000000       0.000000 0.07 
1 1 1 9   0  3  f 46.23873 2.523296  301.3538       32.37417 88.47630      180.0  301.3538       32.37417 301.3538       32.37417 46.23873 2.523296 46.23873 2.523296 0.000000       0.000000 0.04 
1 1 1 9   0  4  o 401.5012 5.999784  22544.25       672.6896 215.0766      180.0  22544.25       672.6896 22544.25       672.6896 401.5012 5.999784 401.5012 5.999784 0.000000       0.000000 0.71 
1 1 1 9   0  5  o 482.9973 7.159975  32631.58       965.7215 235.9100      180.0  32631.58       965.7215 32631.58       965.7215 482.9973 7.159975 482.9973 7.159975 0.000000       0.000000 0.84 
1 1 1 9   0  6  o 142.7079 2.577791  2848.003       102.7039 150.9137      0.0    2848.003       102.7039 2848.003       102.7039 142.7079 2.577791 142.7079 2.577791 0.000000       0.000000 0.23 
1 1 1 9   0  7  o 761.9551 11.17355  81306.34       2377.502 188.8803      0.0    81306.34       2377.502 81306.34       2377.502 761.9551 11.17355 761.9551 11.17355 0.000000       0.000000 0.92 
1 1 1 9   0  8  o 184.7935 4.383285  4780.029       226.0191 286.7341      180.0  4780.029       226.0191 4780.029       226.0191 184.7935 4.383285 184.7935 4.383285 0.000000       0.000000 0.57 
1 1 1 9   0  9  o 444.4540 6.627026  27640.46       822.5052 186.6671      0.0    27640.46       822.5052 27640.46       822.5052 444.4540 6.627026 444.4540 6.627026 0.000000       0.000000 0.79 
1 1 1 9   0  10 o 40.89838 2.572603  236.4728       29.12629 102.5058      180.0  236.4728       29.12629 236.4728       29.12629 40.89838 2.572603 40.89838 2.572603 0.000000       0.000000 0.06 
1 1 1 9   0  11 o 76.96898 2.151613  829.6779       46.18730 149.3451      180.0  829.6779       46.18730 829.6779       46.18730 76.96898 2.151613 76.96898 2.151613 0.000000       0.000000 0.19 
1 1 1 9   0  12 o 121.4382 2.434136  2063.268       82.51198 51.79583      0.0    2063.268       82.51198 2063.268       82.51198 121.4382 2.434136 121.4382 2.434136 0.000000       0.000000 0.11 
1 1 1 9   0  13 o 175.3949 3.019017  4304.081       147.8439 36.24360      0.0    4304.081       147.8439 4304.081       147.8439 175.3949 3.019017 175.3949 3.019017 0.000000       0.000000 0.13 
1 1 1 9   0  14 o 35.58668 4.081801  184.0015       39.20100 49.03827      180.0  184.0015       39.20100 184.0015       39.20100 35.58668 4.081801 35.58668 4.081801 0.000000       0.000000 0.04 
1 1 1 9   0  15 o 79.70330 2.246580  889.9365       49.93763 110.3215      0.0    889.9365       49.93763 889.9365       49.93763 79.70330 2.246580 79.70330 2.246580 0.000000       0.000000 0.18 
1 1 1 9   0  16 o 175.4713 3.058760  4309.046       149.8528 13.04318      180.0  4309.046       149.8528 4309.046       149.8528 175.4713 3.058760 175.4713 3.058760 0.000000       0.000000 0.05 
1 1 1 9   0  17 o 102.3994 2.405614  1468.128       68.73732 46.78028      180.0  1468.128       68.73732 1468.128       68.73732 102.3994 2.405614 102.3994 2.405614 0.000000       0.000000 0.09 
1 1 1 9   0  18 o 51.34039 3.963570  375.4510       56.05344 124.7335      0.0    375.4510       56.05344 375.4510       56.05344 51.34039 3.963570 51.34039 3.963570 0.000000       0.000000 0.12 
1 1 1 9   0  19 o 151.8811 2.864352  3229.792       121.4486 144.5967      180.0  3229.792       121.4486 3229.792       121.4486 151.8811 2.864352 151.8811 2.864352 0.000000       0.000000 0.38 
1 1 1 9   0  20 o 175.8586 3.152144  4331.896       154.7625 40.94989      180.0  4331.896       154.7625 4331.896       154.7625 175.8586 3.152144 175.8586 3.152144 0.000000       0.000000 0.14 
1 1 1 9   0  21 o 29.55070 4.472809  130.5602       34.42734 63.33130      180.0  130.5602       34.42734 130.5602       34.42734 29.55070 4.472809 29.55070 4.472809 0.000000       0.000000 0.04 
1 1 1 9   0  22 o 48.46827 2.947613  332.6772       39.57360 23.81601      180.0  332.6772       39.57360 332.6772       39.57360 48.46827 2.947613 48.46827 2.947613 0.000000       0.000000 0.03 
1 1 1 9   0  23 o 45.33452 4.874550  299.6351       59.93954 53.38026      0.0    299.6351       59.93954 299.6351       59.93954 45.33452 4.874550 45.33452 4.874550 0.000000       0.000000 0.07 
1 1 1 9   0  24 o 19.60331 5.842627  66.93465       27.85104 64.29523      0.0    66.93465       27.85104 66.93465       27.85104 19.60331 5.842627 19.60331 5.842627 0.000000       0.000000 0.04 
1 1 1 9   0  25 o 30.81381 3.723355  139.5777       30.81250 44.56036      180.0  139.5777       30.81250 139.5777       30.81250 30.81381 3.723355 30.81381 3.723355 0.000000       0.000000 0.04 
1 1 1 9   0  26 o 14.86928 5.978062  43.86732       24.16248 12.99427      180.0  43.86732       24.16248 43.86732       24.16248 14.86928 5.978062 14.86928 5.978062 0.000000       0.000000 0.01 
1 1 1 9   0  27 o 39.04503 3.328132  220.3817       35.67525 9.147702      0.0    220.3817       35.67525 220.3817       35.67525 39.04503 3.328132 39.04503 3.328132 0.000000       0.000000 0.01 
1 1 1 9   0  28 o 36.39440 2.703329  190.1248       27.13147 5.628957      0.0    190.1248       27.13147 190.1248       27.13147 36.39440 2.703329 36.39440 2.703329 0.000000       0.000000 0.01 
1 1 1 9   0  29 o 10.24035 5.006141  22.49735       16.92713 2.166864      180.0  22.49735       16.92713 22.49735       16.92713 10.24035 5.006141 10.24035 5.006141 0.000000       0.000000 0.00 
1 1 1 9   0  31 f 9.342759 5.010866  18.72481       17.96765 15.45274      180.0  18.72481       17.96765 18.72481       17.96765 9.342759 5.010866 9.342759 5.010866 0.000000       0.000000 0.01 
1 1 1 9   1  0  o 197.8682 2.248943  5470.208       124.3270 86.92882      -136.5 5491.433       176.4439 5449.279       175.2124 198.2354 3.185771 197.4733 3.175745 0.7621307      4.498277 0.27 
1 1 1 9   1  1  f 224.8754 2.505394  7065.508       157.4088 141.2213      62.8   7051.641       222.1725 7079.485       223.0493 224.6344 3.540000 225.0773 3.546977 -0.4429016     5.011252 0.42 
1 1 1 9   1  2  o 225.6023 2.905067  7111.537       183.1094 203.1938      88.4   7069.783       223.0918 7197.735       320.5450 224.9269 3.550024 226.9149 5.056094 -1.988022      6.177925 0.48 
1 1 1 9   1  3  o 429.9524 4.519887  25836.84       542.9487 55.06532      44.1   25803.07       766.7398 25870.81       768.9559 429.5639 6.388655 430.1267 6.398736 -0.5628052     9.042054 0.25 
1 1 1 9   1  4  o 140.8738 2.050265  2772.591       80.69579 84.85725      -89.6  2761.455       138.4839 2778.316       99.29578 140.5321 3.529854 141.0154 2.520307 -0.4833221     4.337258 0.12 
1 1 1 9   1  5  o 640.6100 6.652096  57392.84       1190.592 162.9576      -37.7  57210.30       1677.625 57578.06       1689.946 639.2326 9.393448 641.2779 9.432261 -2.045288      13.31181 0.73 
1 1 1 9   1  6  o 638.2982 6.629642  56983.10       1182.291 167.9850      35.8   56747.13       1664.318 57223.48       1679.815 636.5989 9.357493 639.2574 9.405349 -2.658508      13.26738 0.75 
1 1 1 9   1  7  o 201.6339 2.690359  5680.704       151.5600 130.8721      32.8   5557.285       258.1640 5745.610       187.2182 199.3891 4.634294 202.7714 3.304688 -3.382339      5.691893 0.30 
1 1 1 9   1  8  o 318.4273 3.432197  14170.35       305.3468 182.6324      23.7   14129.14       430.7363 14211.98       432.9232 317.8987 4.849667 318.8287 4.860071 -0.9300232     6.865826 0.58 
1 1 1 9   1  9  o 115.4899 1.921482  1863.550       61.99995 23.98808      -153.6 1858.672       75.76768 1873.435       107.8626 115.3339 2.351343 115.7284 3.339446 -0.3944473     4.084203 0.04 
1 1 1 9   1  10 o 242.5129 2.714874  8219.511       183.9481 91.71856      -96.5  8190.796       259.2687 8248.616       261.0240 242.0348 3.834082 242.8868 3.846500 -0.8520660     5.430999 0.31 
1 1 1 9   1  11 o 103.3312 1.607162  1491.888       46.39832 133.5591      -145.5 1509.764       65.98556 1474.406       65.25482 103.9374 2.272302 102.7131 2.273924 1.224319       3.214667 0.23 
1 1 1 9   1  12 o 221.7997 2.533850  6877.230       157.0192 94.79110      123.6  6878.781       221.8734 6875.674       222.2444 221.7456 3.581289 221.6949 3.588098 0.5067444E-01  5.069524 0.35 
1 1 1 9   1  13 o 50.64400 1.896703  358.9772       26.78983 57.88189      -142.6 315.8025       31.90646 462.1523       49.32323 47.46550 2.413893 57.39623 3.087154 -9.930733      3.918852 0.06 
1 1 1 9   1  14 o 230.6925 2.626122  7442.593       169.2619 35.16308      33.8   7397.617       238.1178 7488.529       240.6470 229.8692 3.707664 231.2751 3.724267 -1.405884      5.255181 0.17 
1 1 1 9   1  15 o 127.3490 2.060558  2267.247       73.31470 16.30287      -106.2 2247.740       125.7209 2277.299       90.24889 126.6561 3.556319 127.6065 2.531384 -0.9504013     4.365239 0.04 
1 1 1 9   1  16 o 141.7127 1.900202  2807.390       75.23489 54.69563      -136.6 2794.632       106.0162 2820.334       106.7844 141.3410 2.684684 141.9889 2.691800 -0.6479187     3.801752 0.15 
1 1 1 9   1  17 o 175.5425 2.513480  4310.619       123.2731 75.56989      41.4   4602.425       225.6107 4186.421       147.1872 181.1212 4.458407 172.9397 3.046244 8.181503       5.399722 0.24 
1 1 1 9   1  18 o 183.4130 2.249701  4705.297       115.2831 107.0792      -164.8 4814.051       165.9839 4603.942       160.2378 185.4007 3.204378 181.3156 3.163143 4.085129       4.502612 0.34 
1 1 1 9   1  19 o 74.54998 1.752731  777.0891       36.50678 25.00714      -18.2  795.7224       50.97369 757.4669       52.30896 75.36848 2.423877 73.52146 2.550406 1.847015       3.518487 0.03 
1 1 1 9   1  20 o 123.4627 1.893617  2132.060       65.31888 30.56363      172.1  2140.366       91.27221 2123.340       93.51842 123.6293 2.642448 123.1278 2.718506 0.5014877      3.791148 0.07 
1 1 1 9   1  21 o 81.47494 1.795104  928.6757       40.86246 6.759071      -129.0 916.6366       57.56492 940.9033       58.01418 80.84496 2.551751 81.91084 2.538086 -1.065887      3.599071 0.01 
1 1 1 9   1  22 o 120.1175 2.194980  2021.706       73.66273 23.24535      -17.9  2067.879       89.82818 1926.907       128.7122 121.3973 2.648457 116.8056 3.949758 4.591637       4.755514 0.07 
1 1 1 9   1  23 o 102.3566 1.799864  1467.582       51.47146 19.84681      -111.9 1409.492       71.20940 1531.138       74.48425 100.1414 2.547215 104.4050 2.553479 -4.263634      3.606738 0.06 
1 1 1 9   1  24 o 75.07228 1.810646  790.1150       37.97728 15.31823      -140.7 779.7316       54.58405 799.8576       52.87281 74.38493 2.630596 75.36813 2.514445 -0.9832077     3.639021 0.03 
1 1 1 9   1  25 o 16.59519 4.145194  40.94950       19.16151 14.04844      134.6  32.12569       26.53421 50.56592       27.70033 15.33032 5.198548 18.40044 5.173539 -3.070127      7.334194 0.01 
1 1 1 9   1  26 o 27.04419 2.797413  104.7896       20.83212 12.61279      -41.0  109.8853       32.72222 101.3166       27.01382 27.20801 4.458942 26.31927 3.782174 0.8887424      5.846966 0.01 
1 1 1 9   1  27 o 42.16241 1.863713  250.9425       21.89983 19.57784      122.4  282.2420       32.14386 223.8278       29.91789 44.50720 2.596250 39.57840 2.722168 4.928799       3.761744 0.03 
1 1 1 9   1  28 o 17.22144 3.127417  43.89429       14.49350 18.06864      -7.4   24.92961       19.92251 65.21547       21.12404 13.27913 4.504530 20.87105 3.760928 -7.591920      5.868166 0.01 
1 1 1 9   1  29 o 24.79420 2.150296  87.96864       14.74852 20.23164      -153.2 91.73271       20.27640 83.73981       21.49172 25.06805 2.951579 23.80126 3.322322 1.266787       4.444057 0.02 
1 1 1 9   1  30 o 25.82501 2.513174  96.49220       17.90409 10.19238      -120.5 117.8684       21.60669 49.65272       31.98371 28.47320 2.750262 17.60794 5.698362 10.86526       6.327343 0.01 
1 1 1 9   1  31 o 13.31544 3.440629  27.09879       12.89097 3.546032      -43.4  16.28260       18.36968 37.59346       18.09460 11.41259 4.272441 15.51849 4.109161 -4.105905      5.927813 0.00 
1 1 1 9   2  0  o 511.4418 5.336097  36573.02       762.4841 23.57519      -147.0 36444.19       1073.750 36704.06       1082.940 510.3145 7.531027 512.1262 7.568617 -1.811707      10.67709 0.19 
1 1 1 9   2  1  o 172.9090 4.061297  4178.467       196.1974 50.94049      116.2  0.000000       0.000000 4178.467       196.1974 ?        ?        172.9090 4.061297 ?              ?        0.12 
1 1 1 9   2  2  o 367.4723 3.896140  18871.20       400.0092 148.3990      89.7   19065.84       571.8290 18684.68       559.7608 369.2888 5.542289 365.5820 5.480332 3.706818       7.794293 0.54 
1 1 1 9   2  3  o 221.8194 2.487102  6874.580       154.1360 184.9594      -56.5  6975.503       220.8465 6778.729       215.2246 223.4244 3.537930 220.2513 3.497540 3.173111       4.974911 0.40 
1 1 1 9   2  5  o 263.4882 2.893414  9700.565       213.0014 155.3379      6.7    9492.483       295.1669 9926.666       307.6816 260.6198 4.053681 266.5112 4.132143 -5.891449      5.788517 0.40 
1 1 1 9   2  6  o 227.8982 3.620177  7258.041       230.5056 109.4554      156.8  0.000000       0.000000 7258.041       230.5056 ?        ?        227.8982 3.620177 ?              ?        0.27 
1 1 1 9   2  7  o 401.4524 4.245446  22526.22       476.1768 165.5184      -93.7  22312.91       666.5122 22748.61       680.5381 399.4392 5.972368 403.3153 6.039444 -3.876038      8.493766 0.62 
1 1 1 9   2  8  o 121.3952 1.688472  2058.868       57.26723 255.9612      15.0   2022.172       79.90564 2097.623       82.11577 120.3025 2.377345 122.5260 2.398763 -2.223579      3.377252 0.36 
1 1 1 9   2  9  o 354.5599 3.790113  17573.18       375.4504 137.3136      -164.4 17554.16       530.1225 17592.32       531.8158 354.2500 5.356184 354.6338 5.367478 -0.3837891     7.582778 0.54 
1 1 1 9   2  10 o 159.1447 1.981067  3538.933       88.08504 88.05421      -93.8  3545.032       124.4850 3532.816       124.6573 159.2622 2.797650 158.9873 2.806366 0.2748871      3.962643 0.21 
1 1 1 9   2  11 o 272.2760 3.464780  10366.73       263.5699 92.05585      0.7    10153.08       316.0332 10854.85       477.6782 269.3913 4.198926 278.3087 6.143245 -8.917389      7.441132 0.39 
1 1 1 9   2  12 o 119.3777 1.967412  1991.683       65.61899 72.07817      150.6  1936.990       78.74419 2115.970       118.7044 117.7147 2.394292 122.9407 3.459332 -5.226028      4.207091 0.17 
1 1 1 9   2  13 o 193.1010 2.283079  5212.879       123.1732 73.16151      -180.0 5211.069       174.1105 5214.693       174.2762 192.9948 3.229004 193.0617 3.230957 -0.6690979E-01 4.567883 0.29 
1 1 1 9   2  14 o 48.95859 1.712061  335.4078       23.38245 58.26504      -141.2 337.8412       32.56501 332.8181       33.59458 49.09752 2.381100 48.72378 2.475959 0.3737411      3.435114 0.06 
1 1 1 9   2  15 o 156.5760 1.996030  3427.210       87.31785 64.96378      127.0  3397.268       122.1378 3458.512       124.8800 155.8363 2.805245 157.2317 2.842770 -1.395432      3.993838 0.21 
1 1 1 9   2  16 o 66.44050 1.915356  617.6160       35.51727 107.9095      -41.7  666.6832       62.59878 594.3213       43.13195 68.93445 3.259496 65.14688 2.373675 3.787567       4.032202 0.14 
1 1 1 9   2  17 o 177.2876 2.519755  4396.853       124.8095 51.06892      14.9   4426.731       216.0182 4381.881       152.9157 177.6441 4.352400 176.9231 3.093548 0.7209930      5.339796 0.17 
1 1 1 9   2  18 o 147.8903 1.977805  3058.354       81.72110 89.43769      -172.8 3073.716       115.5372 3042.975       115.6050 148.1891 2.790582 147.4446 2.806319 0.7445221      3.957622 0.24 
1 1 1 9   2  19 o 74.84522 1.751937  783.2661       36.63476 51.72436      48.6   779.5877       50.68910 787.2887       53.00737 74.59772 2.435346 74.95683 2.534775 -0.3591156     3.515109 0.07 
1 1 1 9   2  20 o 15.74866 4.712663  35.28514       22.34446 23.56824      16.2   51.50716       30.71674 17.05360       32.56376 18.91031 5.490928 14.28966 5.601128 4.620659       7.843655 0.01 
1 1 1 9   2  21 o 29.90722 4.417251  128.7124       35.80024 67.79944      69.5   189.7880       44.65075 18.77637       59.90524 36.42371 4.482074 18.20313 7.436903 18.22058       8.683116 0.04 
1 1 1 9   2  22 o 38.57890 2.387759  209.4695       25.61046 30.76528      113.3  222.5091       36.32093 196.5757       36.11725 39.63475 3.310171 37.20193 3.516606 2.432819       4.829466 0.03 
1 1 1 9   2  23 o 26.84517 3.064401  102.7685       22.57265 19.79830      -94.0  152.2348       32.16078 54.74112       31.68954 32.64232 3.585376 19.31315 5.568051 13.32917       6.622546 0.01 
1 1 1 9   2  24 o 48.83704 2.031364  335.2740       27.65660 60.27929      -127.9 308.8699       38.75226 362.6828       39.48264 46.69896 2.985795 50.65837 2.800511 -3.959419      4.093634 0.09 
1 1 1 9   2  25 o 43.65722 2.343676  269.1731       28.48195 24.79900      50.1   314.5309       49.63252 246.9021       34.77837 46.79822 3.829458 41.65813 3.008389 5.140087       4.869821 0.03 
1 1 1 9   2  26 o 23.56039 2.873903  79.92117       18.52655 22.74628      13.2   79.07835       26.25511 80.75700       26.14622 23.05706 4.231561 23.32662 4.164682 -0.2695599     5.937229 0.02 
1 1 1 9   2  27 o 42.20122 1.832847  251.3454       21.55883 18.94743      -119.3 281.1405       31.47748 225.0203       29.58777 44.43190 2.546342 39.69195 2.683862 4.739952       3.699591 0.03 
1 1 1 9   2  28 o 13.33476 3.635290  26.72814       13.91253 27.15673      -50.2  24.08523       18.84001 29.89788       20.63253 13.02548 4.380518 14.23306 4.574205 -1.207582      6.333426 0.01 
1 1 1 9   2  29 o 17.39537 3.573852  45.72635       16.78784 10.69011      -148.6 56.72202       19.27508 11.17759       34.16658 19.37990 3.694689 13.17609 5.520296 6.203817       6.642620 0.01 
1 1 1 9   2  30 o 18.86064 2.718247  52.20473       13.91075 17.27831      -26.6  36.43987       19.48784 68.58250       19.86306 15.30577 4.351773 21.39286 3.439867 -6.087090      5.547127 0.01 
1 1 1 9   2  31 o 12.20211 3.903582  22.18595       15.03866 19.54835      117.3  -21.65623      27.05588 41.78707       18.09073 9.082893 4.253908 16.38719 3.989326 -7.304300      5.831848 0.01 
1 1 1 9   3  0  o 237.1472 3.021931  7858.417       200.2227 109.0079      178.6  7927.629       247.3034 7726.727       341.1245 238.1726 3.716443 235.0891 5.193612 3.083435       6.386357 0.36 
1 1 1 9   3  1  o 424.8578 4.464366  25229.19       529.9248 259.5147      -46.3  25186.17       747.9203 25272.55       750.9426 424.3810 6.307953 425.1071 6.322627 -0.7261047     8.931175 0.80 
1 1 1 9   3  2  f 427.5097 6.355480  25557.35       759.1108 75.04707      102.4  25557.35       759.1108 0.000000       0.000000 427.5097 6.355480 ?        ?        ?              ?        0.34 
1 1 1 9   3  3  o 564.2012 5.873595  44506.03       925.8674 258.4141      -114.3 44801.59       1318.276 44218.31       1300.651 565.8269 8.338960 562.1381 8.281459 3.688782       11.75248 0.82 
1 1 1 9   3  4  o 335.6310 4.150692  15743.23       389.2185 117.6697      -156.9 16839.91       721.4517 15292.99       462.2604 346.9575 7.442522 330.7644 5.002154 16.19305       8.967312 0.40 
1 1 1 9   3  5  o 582.0948 6.061439  47379.46       985.7806 201.6491      122.7  47084.32       1384.394 47683.01       1404.022 580.0013 8.543184 583.6684 8.609879 -3.667053      12.12914 0.77 
1 1 1 9   3  7  o 295.5570 3.699142  12208.20       305.4591 49.07752      142.8  12042.69       520.2770 12295.26       377.3391 293.4230 6.346433 296.5758 4.553919 -3.152771      7.811234 0.17 
1 1 1 9   3  8  o 314.9797 3.399008  13865.47       299.1201 174.8196      -136.8 13945.85       425.3146 13786.80       420.7616 315.8222 4.820109 314.0174 4.795916 1.804779       6.799578 0.56 
1 1 1 9   3  9  o 161.2285 1.990477  3632.026       89.66226 55.60954      -102.2 3596.318       125.3765 3669.404       128.2764 160.4187 2.797373 162.0398 2.833441 -1.621033      3.981669 0.12 
1 1 1 9   3  10 o 112.2514 1.653857  1760.527       51.86813 70.80621      78.6   1759.223       72.76894 1761.874       73.95055 112.1999 2.321361 112.2838 2.357292 -0.8388519E-01 3.308405 0.12 
1 1 1 9   3  11 o 189.7729 3.173768  5035.462       168.2752 203.3676      167.8  5035.462       168.2752 0.000000       0.000000 189.7729 3.173768 ?        ?        ?              ?        0.54 
1 1 1 9   3  12 o 164.3866 2.348717  3777.470       107.8718 63.01913      -71.6  3747.490       131.0562 3840.447       189.9479 163.7066 2.865370 165.6388 4.104513 -1.932251      5.005733 0.21 
1 1 1 9   3  13 o 200.7661 2.351521  5635.338       131.9016 125.7113      71.0   5687.209       187.7865 5584.826       185.3121 201.6040 3.333915 199.7824 3.319982 1.821548       4.705026 0.48 
1 1 1 9   3  14 o 294.0267 3.221627  12097.35       264.6506 23.88295      146.5  12092.59       374.0271 12102.12       374.5184 293.7199 4.557837 293.8347 4.562041 -0.1147766     6.448729 0.15 
1 1 1 9   3  15 f 62.42106 1.876019  545.1458       32.68031 50.74479      -179.2 588.5757       57.08907 523.9774       39.85677 64.77402 3.164151 61.16945 2.336447 3.604576       3.933299 0.07 
1 1 1 9   3  16 o 107.8649 1.691679  1626.256       50.98106 49.68055      168.3  1628.131       71.41052 1624.307       72.80595 107.8975 2.368863 107.7682 2.418051 0.1292953      3.385038 0.11 
1 1 1 9   3  17 o 149.2828 1.969540  3115.852       82.14580 97.47341      -64.7  3147.154       116.4291 3084.825       115.9160 149.9663 2.778797 148.4725 2.794388 1.493881       3.940852 0.27 
1 1 1 9   3  18 o 116.3898 2.054442  1894.441       66.80662 83.49303      71.6   1961.282       115.6798 1860.992       81.83263 118.2515 3.505255 115.3247 2.539764 2.926796       4.328650 0.18 
1 1 1 9   3  19 o 135.4484 2.212014  2566.713       83.70910 68.65308      -34.5  2721.354       105.4427 2303.122       137.6633 139.4173 2.707005 128.0538 3.852201 11.36343       4.708219 0.17 
1 1 1 9   3  20 o 117.3210 2.131646  1926.003       69.87176 23.21560      -82.7  1891.781       83.31769 2007.116       128.2712 116.2305 2.565701 119.4804 3.847585 -3.249847      4.624579 0.05 
1 1 1 9   3  21 f 53.10988 2.006499  395.3493       29.71963 92.16341      114.1  394.9177       41.47192 395.8049       42.61103 52.99599 2.810971 53.04633 2.885989 -0.5033493E-01 4.028708 0.10 
1 1 1 9   3  22 o 13.39477 4.786963  21.80930       22.65656 68.66988      -81.9  23.56724       28.68688 18.89477       36.93728 14.47708 5.354553 15.07571 5.948312 -0.5986347     8.003353 0.02 
1 1 1 9   3  23 o 106.6580 1.827811  1593.832       54.46724 50.97087      140.4  1623.185       77.16193 1564.681       76.89536 107.4819 2.569549 105.5179 2.608334 1.964012       3.661418 0.15 
1 1 1 9   3  24 o 30.07515 2.966045  128.8146       24.59872 36.86659      -138.5 133.5849       40.49265 126.0245       30.96787 30.13695 4.983123 29.55445 3.841191 0.5825024      6.291761 0.03 
1 1 1 9   3  25 o 56.79736 1.856303  453.4864       29.41739 54.97636      6.1    456.6549       41.94983 450.4207       41.26358 56.81199 2.650195 56.42893 2.624494 0.3830643      3.729812 0.10 
1 1 1 9   3  26 o 17.70508 3.620074  46.49642       17.30232 25.22678      -150.4 46.59032       24.84304 46.40796       24.11171 17.56276 4.885504 17.52756 4.788795 0.3519249E-01  6.841105 0.01 
1 1 1 9   3  27 o 7.265708 3.278113  -6.762513      14.10312 27.46621      -96.5  -6.573214      19.65562 -6.963377      20.24718 8.812471 3.930989 8.919164 3.983389 -0.1066923     5.596433 0.01 
1 1 1 9   3  28 o 19.10121 3.468729  54.38522       17.82992 39.86115      65.4   47.50305       19.98300 81.25858       39.48746 17.63609 4.128810 22.39943 6.131765 -4.763340      7.392267 0.03 
1 1 1 9   3  29 o 31.25857 1.923088  138.9249       16.71366 6.635300      164.5  147.2903       23.11396 129.7574       24.19656 31.95885 2.611393 29.85855 2.938544 2.100292       3.931210 0.01 
1 1 1 9   3  30 o 8.334911 3.394380  4.727749       12.43140 17.66672      178.5  18.23942       17.73765 -8.315930      17.42776 11.70728 4.229132 7.955307 3.611171 3.751968       5.561125 0.00 
1 1 1 9   3  31 o 16.22405 3.748566  40.61290       16.65014 6.589384      88.5   20.85414       31.49231 48.27892       19.61596 13.65477 5.458331 17.59737 4.070772 -3.942608      6.809153 0.00 
1 1 1 9   4  0  o 204.2158 2.309289  5826.727       131.7584 46.58907      -144.7 5847.032       187.0015 5806.709       185.6747 204.5558 3.272069 203.8495 3.260110 0.7063141      4.618956 0.13 
1 1 1 9   4  1  o 231.1825 3.633217  7468.650       234.6698 143.7216      -114.9 0.000000       0.000000 7468.650       234.6698 ?        ?        231.1825 3.633217 ?              ?        0.37 
1 1 1 9   4  2  o 196.2606 2.589273  5381.718       141.9783 187.2826      52.7   5353.019       173.0627 5440.792       248.2961 195.7284 3.164747 197.3009 4.504329 -1.572479      5.504961 0.38 
1 1 1 9   4  3  o 187.2120 4.368836  4898.432       228.5126 57.95089      -7.4   4898.432       228.5126 0.000000       0.000000 187.2120 4.368836 ?        ?        ?              ?        0.12 
1 1 1 9   4  4  o 308.9076 3.325129  13334.07       286.9775 70.62836      43.7   13255.22       403.1768 13415.04       408.5720 307.9493 4.686035 309.7990 4.720389 -1.849670      6.651391 0.23 
1 1 1 9   4  5  o 157.8973 1.931868  3483.171       85.22424 15.48442      -95.2  3459.839       119.6368 3507.209       121.4339 157.3597 2.721199 158.4330 2.743363 -1.073334      3.864060 0.03 
1 1 1 9   4  6  o 369.0123 3.923225  19030.94       404.4780 64.62459      -161.2 18807.86       564.7095 19265.96       579.6184 366.7620 5.510994 371.1970 5.588907 -4.434967      7.849009 0.26 
1 1 1 9   4  7  o 334.0348 3.581132  15593.74       334.2127 87.32188      -157.1 15657.78       474.4179 15530.64       470.8980 334.6480 5.074135 333.2875 5.057048 1.360504       7.163838 0.34 
1 1 1 9   4  8  o 213.1704 2.808457  6349.993       167.2652 55.55280      -60.6  6221.868       282.4564 6419.189       207.5752 210.9446 4.792611 214.3109 3.466733 -3.366287      5.915011 0.15 
1 1 1 9   4  9  o 89.76817 1.763482  1125.894       44.22871 85.80556      127.1  1098.235       53.11789 1188.419       79.86451 88.65518 2.144499 92.15878 3.106186 -3.503593      3.774555 0.11 
1 1 1 9   4  10 o 168.6029 2.059208  3972.302       97.00097 105.2049      64.6   4078.779       139.9010 3873.725       134.6120 170.8211 2.931356 166.4731 2.894202 4.347977       4.119376 0.28 
1 1 1 9   4  11 o 186.4066 2.217476  4856.324       115.4864 102.7325      84.6   4923.420       164.9391 4791.795       161.7524 187.6451 3.146122 185.1209 3.127408 2.524231       4.436075 0.31 
1 1 1 9   4  12 o 148.0280 1.905276  3062.453       78.79754 35.02424      -114.1 3133.008       112.9631 2995.588       109.9703 149.6885 2.701078 146.3695 2.689144 3.319031       3.811472 0.11 
1 1 1 9   4  13 o 273.9650 3.490116  10504.73       267.1443 112.7684      -3.9   10474.45       326.1208 10566.48       465.7580 273.4431 4.268750 274.2477 6.078640 -0.8046875     7.427792 0.56 
1 1 1 9   4  15 o 87.46468 1.594836  1069.181       38.97261 70.39075      -41.7  1073.765       54.37107 1064.337       55.89157 87.60437 2.223219 87.21414 2.295759 0.3902283      3.195812 0.13 
1 1 1 9   4  16 o 155.8359 2.321116  3396.201       101.0591 72.98887      -123.6 3523.433       177.4872 3335.164       122.9326 158.5051 4.011088 154.3862 2.850020 4.118912       4.920512 0.22 
1 1 1 9   4  17 o 139.2912 1.897355  2712.612       73.83857 61.11471      -29.2  2743.380       104.6224 2682.076       104.2258 140.0219 2.674347 138.4468 2.694520 1.575058       3.796389 0.16 
1 1 1 9   4  18 o 123.9129 1.824546  2146.819       63.16584 40.06928      -8.3   2201.458       89.80917 2093.331       88.85839 125.4263 2.562839 122.3042 2.600437 3.122124       3.651084 0.09 
1 1 1 9   4  19 o 141.6530 2.772987  2809.800       109.7449 73.40883      112.5  2730.900       149.2136 2902.774       161.9763 139.4458 3.833579 143.7288 4.037638 -4.283005      5.567661 0.19 
1 1 1 9   4  20 o 71.47665 2.614789  716.5029       52.12897 36.68369      -174.2 0.000000       0.000000 716.5029       52.12897 ?        ?        71.47665 2.614789 ?              ?        0.05 
1 1 1 9   4  21 o 60.17205 1.876449  507.1735       31.50730 44.99810      -42.7  498.5672       43.76455 516.4335       45.39635 59.57946 2.635672 60.63334 2.686446 -1.053879      3.763477 0.06 
1 1 1 9   4  22 f 29.56363 3.149644  124.3026       25.61527 23.05037      -46.2  193.2637       41.81236 82.87144       32.40905 36.75068 4.144388 23.71205 5.047031 13.03863       6.530580 0.02 
1 1 1 9   4  23 o 67.50763 2.354429  640.6096       44.33881 45.39746      -177.2 653.3152       64.25704 629.0618       61.25940 67.94848 3.395537 66.69653 3.297673 1.251953       4.733320 0.09 
1 1 1 9   4  24 o 25.08523 3.097909  90.19601       21.25105 39.31784      59.8   124.4172       30.56540 58.17493       29.56652 29.36013 3.816384 19.74085 5.264384 9.619280       6.502194 0.03 
1 1 1 9   4  25 o 59.62020 1.810071  499.5697       30.11596 18.84073      14.8   552.5035       43.51997 450.9287       41.71795 62.53498 2.495905 56.44286 2.652895 6.092121       3.642444 0.03 
1 1 1 9   4  26 o 30.37364 2.310078  131.0663       19.45650 27.15111      -153.1 134.3196       27.50208 127.8065       27.52923 30.49778 3.279103 29.71206 3.376067 0.7857189      4.706416 0.03 
1 1 1 9   4  27 o 43.13267 2.247621  264.0343       26.99226 14.77318      55.7   266.4022       31.46134 257.4303       52.54141 43.20592 2.618586 41.57450 4.600257 1.631424       5.293331 0.02 
1 1 1 9   4  28 o 31.29483 2.082056  139.3619       18.10085 13.89470      -57.1  143.8946       24.62830 134.0373       26.69311 31.56482 2.822426 30.31505 3.199814 1.249773       4.266720 0.02 
1 1 1 9   4  29 o 23.23009 2.328258  77.70040       14.90753 22.14355      155.9  74.87591       20.64823 80.77563       21.54522 22.43125 3.401269 23.31092 3.408888 -0.8796768     4.815512 0.02 
1 1 1 9   4  31 o 25.67742 2.634794  96.05700       18.63421 26.01051      -7.2   93.57628       32.61951 97.25872       22.70335 24.13954 5.001145 25.57302 3.250963 -1.433487      5.964915 0.03 
1 1 1 9   5  0  o 538.8931 5.615328  40602.91       845.4514 116.1309      157.1  41707.05       1230.161 39614.53       1163.887 545.9236 8.065277 532.0793 7.829313 13.84424       11.24041 0.61 
1 1 1 9   5  1  o 574.8755 5.978265  46209.67       960.1958 196.0781      22.8   46773.09       1375.870 45674.71       1340.659 578.0925 8.518620 571.2794 8.399605 6.813110       11.96329 0.78 
1 1 1 9   5  2  o 519.6050 6.265829  37754.18       909.6257 196.3107      -84.3  36361.07       1513.351 38542.17       1138.172 509.4466 10.63237 524.8583 7.761668 -15.41171      13.16400 0.73 
1 1 1 9   5  3  o 317.8493 3.935053  14118.83       349.4481 27.77836      -161.0 14413.86       436.9549 13595.30       582.0707 321.1186 4.870352 311.7822 6.682109 9.336395       8.268670 0.10 
1 1 1 9   5  4  o 546.7065 8.062760  41826.70       1231.541 220.5206      59.2   41826.70       1231.541 0.000000       0.000000 546.7065 8.062760 ?        ?        ?              ?        0.78 
1 1 1 9   5  5  o 381.7683 4.046854  20369.67       431.6466 8.112320      -175.5 20119.74       601.8779 20634.35       619.3793 379.3329 5.679069 384.1476 5.770956 -4.814697      8.096650 0.04 
1 1 1 9   5  6  o 254.1952 2.809802  9028.646       199.5510 105.7955      8.8    8953.949       279.7712 9106.003       284.7090 253.1107 3.956230 255.2497 3.992317 -2.138947      5.620530 0.32 
1 1 1 9   5  7  o 301.8563 3.267805  12733.50       275.5923 70.16666      1.7    12528.67       383.1565 12953.06       396.6885 299.3632 4.581071 304.3870 4.664581 -5.023865      6.537930 0.26 
1 1 1 9   5  8  o 156.4147 3.928102  3422.218       171.5250 45.85647      -98.5  0.000000       0.000000 3422.218       171.5250 ?        ?        156.4147 3.928102 ?              ?        0.10 
1 1 1 9   5  9  o 223.9897 2.539110  7011.374       158.8988 24.44437      143.8  6941.181       222.3839 7084.592       227.1247 222.8240 3.572157 225.1123 3.611224 -2.288223      5.079493 0.08 
1 1 1 9   5  10 o 158.4635 3.885304  3511.975       172.0145 58.34524      -85.1  3511.975       172.0145 0.000000       0.000000 158.4635 3.885304 ?        ?        ?              ?        0.16 
1 1 1 9   5  11 o 374.5316 3.993645  19628.33       417.8965 179.6918      62.9   19742.55       594.3483 19516.64       587.6977 375.3022 5.668252 373.1556 5.637067 2.146545       7.994098 0.75 
1 1 1 9   5  12 o 69.55003 1.531615  675.9502       29.76169 23.29555      101.2  707.4146       41.86790 643.8110       42.31443 71.10888 2.109731 67.82739 2.235973 3.281487       3.074173 0.03 
1 1 1 9   5  13 o 66.15064 1.838261  612.0920       33.94149 80.94004      -78.4  740.7804       61.89820 556.7609       40.58758 72.70291 3.054104 63.06242 2.307515 9.640495       3.827816 0.12 
1 1 1 9   5  14 o 327.9688 4.097598  15070.11       375.4678 91.65719      -103.4 14976.86       456.7769 15264.39       659.2977 326.7181 5.004033 329.0862 7.170693 -2.368073      8.744094 0.54 
1 1 1 9   5  15 o 99.50131 1.635826  1383.759       45.47543 92.30328      60.2   1372.264       63.08463 1396.195       65.61384 99.06331 2.279292 99.92021 2.350343 -0.8569031     3.274032 0.20 
1 1 1 9   5  16 o 228.4964 2.620348  7304.128       167.2820 80.73400      -36.8  7290.289       235.5035 7318.222       237.6562 228.1167 3.695127 228.5486 3.721857 -0.4318542     5.244634 0.34 
1 1 1 9   5  17 f 161.2971 2.064178  3638.086       93.02177 54.23240      159.5  3655.754       130.9616 3620.095       132.1518 161.6087 2.900470 160.8140 2.941293 0.7946625      4.130851 0.17 
1 1 1 9   5  18 o 50.55852 2.577529  358.6620       36.28885 29.83223      51.5   358.6620       36.28885 0.000000       0.000000 50.55852 2.577529 ?        ?        ?              ?        0.03 
1 1 1 9   5  19 o 105.1282 1.754129  1545.429       51.52186 47.23824      -149.2 1540.815       71.72677 1550.347       74.05482 104.9221 2.446827 105.2402 2.518610 -0.3180313     3.511461 0.09 
1 1 1 9   5  20 o 82.69861 2.526690  958.7073       58.31109 64.72414      152.4  922.3948       77.93209 1004.895       87.89203 80.99317 3.451868 84.49847 3.732180 -3.505302      5.083754 0.11 
1 1 1 9   5  21 o 51.43094 1.983856  370.8354       28.45315 52.38774      -9.0   327.9538       38.09332 424.9510       42.79317 48.26675 2.837329 54.96969 2.795559 -6.702942      3.983163 0.06 
1 1 1 9   5  22 o 68.80941 2.065172  664.0921       39.65730 28.98371      -129.2 650.8326       63.82503 672.4302       50.61311 67.88988 3.375509 69.15524 2.624314 -1.265358      4.275639 0.05 
1 1 1 9   5  23 o 65.87109 1.807721  608.4821       33.23735 71.51912      75.7   621.8380       46.11230 594.0399       47.95101 66.47695 2.487147 64.94035 2.648406 1.536606       3.633174 0.14 
1 1 1 9   5  24 o 70.85017 1.968018  705.1095       38.91885 18.58982      -69.5  760.0736       50.44555 624.2875       61.17135 73.44919 2.461723 66.32487 3.311591 7.124313       4.126344 0.04 
1 1 1 9   5  25 o 16.49809 3.905664  40.49010       17.72193 33.61042      177.8  61.60621       25.20747 19.85257       24.92018 20.27662 4.560483 13.26085 4.973775 7.015776       6.748069 0.02 
1 1 1 9   5  26 o 21.71396 3.846502  69.83892       22.48140 12.31119      -33.8  82.65005       25.03192 16.40831       51.12054 23.64076 3.927610 16.20244 6.767768 7.438318       7.824884 0.01 
1 1 1 9   5  27 o 24.74296 2.411333  87.65831       16.45813 28.14183      -171.1 76.80250       22.07279 101.2506       24.69855 22.80653 3.582004 26.29896 3.444098 -3.492424      4.969161 0.02 
1 1 1 9   5  28 o 22.25289 3.736449  74.15974       22.40786 15.73796      -3.4   74.15974       22.40786 0.000000       0.000000 22.25289 3.736449 ?        ?        ?              ?        0.01 
1 1 1 9   5  29 o 13.09945 3.794855  26.00024       14.68694 24.40938      46.7   30.11628       22.60694 22.99430       19.31931 14.25594 4.798527 12.76275 4.432183 1.493185       6.532236 0.01 
1 1 1 9   5  30 f 10.15691 3.838752  12.04929       14.90696 9.815804      140.6  10.57603       25.84073 12.78412       18.24978 11.75729 4.852581 10.83812 4.208888 0.9191732      6.423573 0.00 
1 1 1 9   6  0  o 488.2428 5.897853  33331.69       804.5270 6.375499      -178.4 34871.49       1462.399 32663.40       963.4232 498.8900 10.49181 483.2189 7.136123 15.67108       12.68867 0.04 
1 1 1 9   6  1  o 574.2174 5.971724  46104.41       958.0472 154.6862      143.7  46715.21       1373.888 45526.27       1336.646 577.7284 8.511710 570.3448 8.388187 7.383606       11.95035 0.70 
1 1 1 9   6  2  o 159.2247 1.918097  3541.967       85.32806 220.3729      -115.1 3529.307       120.2006 3554.827       121.1492 158.9322 2.706973 159.5057 2.718526 -0.5734711     3.836416 0.38 
1 1 1 9   6  3  o 344.7158 3.673223  16605.94       353.7686 50.97776      -50.7  16471.97       495.9112 16744.76       504.8163 343.2604 5.170939 346.0886 5.220778 -2.828217      7.348138 0.20 
1 1 1 9   6  4  o 301.5217 3.753647  12705.52       316.2153 9.270568      -10.2  12817.27       390.7260 12493.39       538.3370 302.8135 4.618343 298.8769 6.446901 3.936615       7.930424 0.03 
1 1 1 9   6  5  o 155.1511 1.912298  3363.094       82.89365 3.340200      -44.0  3325.125       115.4775 3403.459       119.0633 154.2645 2.679295 156.0704 2.730529 -1.805862      3.825495 0.01 
1 1 1 9   6  6  o 394.5233 4.177165  21756.16       460.4315 106.0112      -7.9   21387.63       638.9558 22154.23       664.0668 391.0568 5.848172 397.9937 5.972068 -6.936859      8.358631 0.47 
1 1 1 9   6  7  o 168.6096 4.150249  3974.127       195.5093 123.2400      121.1  0.000000       0.000000 3974.127       195.5093 ?        ?        168.6096 4.150249 ?              ?        0.26 
1 1 1 9   6  8  o 371.6783 3.954758  19313.42       410.6748 126.5303      -115.5 19126.70       574.5997 19508.39       587.1679 369.7343 5.562434 373.3982 5.628326 -3.663940      7.913199 0.55 
1 1 1 9   6  9  o 270.3970 2.973118  10219.76       224.6078 53.50432      14.8   10102.67       313.6420 10343.03       321.8021 268.7662 4.176848 271.9403 4.235497 -3.174072      5.948571 0.22 
1 1 1 9   6  10 o 165.9623 2.038362  3849.097       94.51521 27.21665      42.4   3923.881       135.1082 3777.426       132.2665 167.5360 2.886441 164.3800 2.879984 3.156021       4.077480 0.08 
1 1 1 9   6  11 o 104.3093 2.305515  1520.883       67.18954 62.95439      122.3  0.000000       0.000000 1520.883       67.18954 ?        ?        104.3093 2.305515 ?              ?        0.12 
1 1 1 9   6  12 o 29.42120 2.151540  121.6491       17.56336 36.33836      172.2  131.7252       23.50890 108.9208       26.42227 30.56396 2.783545 27.68015 3.494292 2.883814       4.467460 0.02 
1 1 1 9   6  13 o 110.5698 1.662246  1708.645       51.35026 85.83020      -170.0 1692.745       71.30060 1725.779       74.01597 110.0304 2.319368 111.0960 2.384603 -1.065613      3.326530 0.21 
1 1 1 9   6  14 o 149.1004 1.933130  3107.669       80.52869 130.7450      69.7   3140.965       113.8954 3074.386       113.8742 149.8469 2.720491 148.2482 2.749319 1.598785       3.867794 0.39 
1 1 1 9   6  15 o 192.5086 2.659544  5184.349       143.0435 70.26960      -29.1  4885.064       231.5078 5369.167       181.9257 186.6342 4.439801 195.8321 3.325058 -9.197922      5.546877 0.29 
1 1 1 9   6  16 o 25.50075 2.672130  91.97765       18.75563 103.2906      131.5  93.39026       24.79253 90.08749       28.67877 25.57622 3.566413 25.00106 4.258216 0.5751534      5.554431 0.05 
1 1 1 9   6  17 o 53.59003 2.044979  402.1862       30.56229 17.34171      -85.5  399.3584       35.65597 410.0169       59.33536 53.37618 2.397085 53.92781 3.965868 -0.5516319     4.634019 0.02 
1 1 1 9   6  18 o 151.0898 2.001831  3192.684       84.50322 67.74109      -179.9 3138.849       116.9967 3251.397       122.1831 149.7278 2.796794 152.3793 2.869950 -2.651550      4.007327 0.19 
1 1 1 9   6  19 o 96.04392 1.731687  1289.907       46.46758 42.78244      22.6   1305.217       64.69609 1273.593       66.78380 96.56760 2.397926 95.34907 2.509120 1.218536       3.470696 0.08 
1 1 1 9   6  20 o 122.4303 1.865060  2097.001       63.79586 20.68589      -0.7   2204.446       91.75247 1996.441       88.76367 125.4380 2.618049 119.3676 2.661570 6.070389       3.733381 0.05 
1 1 1 9   6  21 o 108.4190 2.109759  1646.260       63.90707 21.64214      42.5   1582.776       107.5553 1680.904       79.45348 105.9812 3.637781 109.4819 2.597524 -3.500755      4.469965 0.05 
1 1 1 9   6  22 o 110.7927 1.822422  1719.236       56.41191 43.65859      -121.0 1733.089       78.90145 1704.748       80.68543 111.1015 2.541876 110.1717 2.621286 0.9298172      3.651339 0.13 
1 1 1 9   6  23 o 32.11531 2.885640  146.4243       25.61621 74.98859      58.2   145.7498       42.01904 146.8233       32.31580 31.57107 4.924353 32.00042 3.681500 -0.4293518     6.148390 0.07 
1 1 1 9   6  24 o 68.05563 1.783695  650.1365       33.88606 28.39645      -118.3 685.6313       48.33385 615.8259       47.52074 69.73363 2.484809 66.05986 2.579707 3.673775       3.581782 0.06 
1 1 1 9   6  25 o 29.64636 3.338547  126.6511       27.17261 40.03428      -130.5 126.6511       27.17261 0.000000       0.000000 29.64636 3.338547 ?        ?        ?              ?        0.04 
1 1 1 9   6  26 o 22.34096 2.871617  72.14544       17.51015 24.51973      37.1   58.63493       24.04317 87.40463       25.55180 19.67351 4.475458 24.31997 3.891675 -4.646467      5.930840 0.02 
1 1 1 9   6  27 o 29.34887 2.184759  122.6240       17.78604 27.36580      -155.5 102.1102       23.61057 149.5381       27.04413 26.45271 3.263805 32.15904 3.046266 -5.706326      4.464545 0.03 
1 1 1 9   6  28 o 13.42590 3.936516  27.16852       15.71976 18.67566      174.8  39.43572       22.62377 15.71748       21.85820 15.98490 4.731968 11.94816 4.615411 4.036743       6.610108 0.01 
1 1 1 9   6  29 o 24.56089 2.618953  87.57261       17.69451 31.82971      23.9   35.59718       29.81190 115.8418       21.98607 15.51344 5.496609 28.20157 2.828524 -12.68813      6.181687 0.03 
1 1 1 9   6  30 o 11.14275 3.946487  16.92618       15.36688 2.530929      96.7   27.27080       28.71318 12.77394       18.19137 14.17868 5.334466 10.81337 4.201347 3.365308       6.790276 0.00 
1 1 1 9   7  0  o 202.4866 2.299770  5728.439       130.1042 139.7867      6.9    5994.938       192.1018 5502.616       176.8352 207.1267 3.319590 198.4419 3.189514 8.684799       4.603550 0.31 
1 1 1 9   7  1  o 387.8149 4.732857  21023.16       512.8126 196.2780      121.5  22687.47       958.1539 20355.03       607.0802 402.5953 8.518355 381.5499 5.694871 21.04538       10.24665 0.67 
1 1 1 9   7  2  o 150.3140 1.845430  3156.612       77.50111 76.81071      -115.3 3144.834       109.0665 3168.625       110.1477 150.0262 2.602037 150.5924 2.617952 -0.5662079     3.691106 0.14 
1 1 1 9   7  3  o 326.2711 3.494754  14876.20       318.5709 76.37129      175.1  14763.18       446.7342 14993.14       454.4188 324.9728 4.920297 327.4918 4.966438 -2.518951      6.991054 0.29 
1 1 1 9   7  4  o 185.7855 3.073571  4823.139       159.5386 150.4979      51.7   0.000000       0.000000 4823.139       159.5386 ?        ?        185.7855 3.073571 ?              ?        0.32 
1 1 1 9   7  5  o 91.49371 2.136700  1169.578       54.61922 62.26371      -100.1 0.000000       0.000000 1169.578       54.61922 ?        ?        91.49371 2.136700 ?              ?        0.07 
1 1 1 9   7  6  o 129.0112 1.991001  2325.413       71.76447 181.1047      -2.2   2619.231       94.59042 1926.907       110.1601 136.9136 2.472804 117.3735 3.362727 19.54015       4.174050 0.30 
1 1 1 9   7  7  o 199.7662 3.258285  5577.430       181.8536 164.2037      91.6   5577.430       181.8536 0.000000       0.000000 199.7662 3.258285 ?        ?        ?              ?        0.41 
1 1 1 9   7  8  o 170.7515 2.068533  4073.982       98.68195 23.93226      -104.1 4089.355       139.1526 4058.429       139.9657 171.0523 2.911733 170.4034 2.939900 0.6488647      4.137777 0.06 
1 1 1 9   7  9  o 169.9996 2.066697  4038.489       98.16026 63.46356      93.2   4051.745       138.4057 4025.072       139.2372 170.2511 2.909733 169.6888 2.936915 0.5623322      4.134249 0.18 
1 1 1 9   7  10 o 204.3291 2.746204  5836.732       156.7739 58.93697      125.4  5711.973       267.2368 5902.200       193.5858 201.9829 4.735555 205.4324 3.372825 -3.449448      5.813900 0.21 
1 1 1 9   7  11 o 73.76981 2.173171  761.3480       44.74141 96.35622      -2.4   0.000000       0.000000 761.3480       44.74141 ?        ?        73.76981 2.173171 ?              ?        0.15 
1 1 1 9   7  12 o 105.3042 1.857254  1549.923       54.64218 11.75384      -118.3 1521.092       90.01120 1566.749       68.76204 104.2238 3.094568 105.8578 2.324957 -1.634003      3.870630 0.03 
1 1 1 9   7  13 o 279.7196 3.079286  10948.00       240.6488 23.48348      -144.5 10899.73       338.1402 10997.53       342.5605 278.8783 4.339816 280.1189 4.377076 -1.240601      6.163829 0.15 
1 1 1 9   7  14 o 346.0233 3.735725  16770.48       361.1528 57.16148      -13.0  16737.63       508.8253 16803.82       512.6910 345.2292 5.275339 345.9008 5.305097 -0.6716003     7.481527 0.40 
1 1 1 9   7  15 o 70.54901 1.589548  695.6490       31.33108 84.67010      102.8  701.6402       42.90453 688.8036       45.86072 70.80292 2.171475 70.14050 2.343535 0.6624146      3.194911 0.13 
1 1 1 9   7  16 o 111.5160 1.975269  1738.783       61.54239 54.82782      172.4  1755.085       74.40388 1703.470       109.5067 112.0150 2.377435 110.2096 3.561075 1.805405       4.281758 0.12 
1 1 1 9   7  17 o 53.21189 1.977763  396.4970       29.35198 20.38756      123.3  411.9827       35.53263 363.2288       52.08073 54.21620 2.351372 50.76803 3.697114 3.448174       4.381506 0.02 
1 1 1 9   7  18 o 95.95821 1.708526  1287.468       45.80518 31.41061      -71.2  1305.382       63.51040 1268.048       66.12533 96.58448 2.353567 95.15133 2.489519 1.433151       3.425928 0.06 
1 1 1 9   7  19 o 43.04007 2.135369  259.8361       25.59755 13.80626      80.1   284.0690       34.94640 231.7835       37.59989 44.94496 2.796843 40.51504 3.351653 4.429916       4.365307 0.01 
1 1 1 9   7  20 o 42.56691 2.217878  254.3739       26.28572 50.72402      -77.8  240.9284       35.33462 271.0347       39.33331 41.32591 3.082527 43.82494 3.235199 -2.499027      4.468611 0.05 
1 1 1 9   7  21 o 75.14207 2.056380  791.4343       43.13094 19.22079      89.1   771.2988       50.05996 849.4435       84.96830 74.13094 2.420264 77.50762 3.936645 -3.376686      4.621131 0.04 
1 1 1 9   7  22 o 79.47770 2.059296  886.1343       45.68872 42.65268      170.4  878.2802       76.29317 890.5260       57.04986 78.81999 3.473010 79.58175 2.569211 -0.7617569     4.320028 0.09 
1 1 1 9   7  23 o 63.26176 1.798640  561.4567       31.75815 31.64794      -19.5  592.6909       44.47647 528.9659       45.36225 64.88060 2.458050 61.24709 2.657253 3.633507       3.619807 0.06 
1 1 1 9   7  24 o 56.68633 2.195450  452.6034       34.70490 23.54294      172.5  471.9520       40.26054 396.6488       68.46567 57.81776 2.498237 52.27008 4.739700 5.547688       5.357793 0.04 
1 1 1 9   7  25 o 19.94736 3.255738  58.06842       17.51923 16.15016      59.2   47.90432       23.84324 69.99458       25.82742 17.82742 4.715274 21.62647 4.423788 -3.799053      6.465579 0.01 
1 1 1 9   7  26 o 25.38366 2.690670  92.55573       18.79183 18.79042      159.8  100.2096       23.66177 79.48255       30.92410 26.24990 3.299016 22.77785 4.996968 3.472044       5.987754 0.02 
1 1 1 9   7  27 o 18.72652 3.392468  52.10349       17.09606 41.58033      49.2   56.47042       24.89755 48.20759       23.51647 19.11620 4.696138 17.67578 4.686434 1.440426       6.634484 0.03 
1 1 1 9   7  28 o 15.00348 3.380710  33.97232       13.83058 33.57714      -61.2  35.17900       19.04337 32.62538       20.11977 15.13312 4.301585 14.64676 4.490874 0.4863644      6.218648 0.02 
1 1 1 9   7  29 o 13.20881 3.969863  26.49669       15.83003 14.95230      -107.5 22.22914       28.89119 28.32751       18.92341 13.61431 5.293249 13.69608 4.378551 -0.8176899E-01 6.869512 0.01 
1 1 1 9   7  30 o 10.16783 3.873128  11.91431       15.24712 16.49548      51.7   -10.83766      27.31171 22.21562       18.37747 9.912607 4.507892 12.44311 4.322704 -2.530505      6.245547 0.01 
1 1 1 9   8  0  o 459.6492 4.821421  29534.35       619.1735 223.7175      132.5  30162.00       895.3261 28959.01       857.2047 464.3431 6.901308 455.0031 6.743096 9.340027       9.648699 0.77 
1 1 1 9   8  1  o 800.1085 8.279088  89609.58       1850.726 173.9837      27.5   89488.84       2614.144 89730.90       2620.512 798.7634 11.71387 799.8395 11.72661 -1.076050      16.57493 0.84 
1 1 1 9   8  2  o 109.3532 2.957567  1672.151       90.27717 38.86162      49.1   1672.151       90.27717 0.000000       0.000000 109.3532 2.957567 ?        ?        ?              ?        0.05 
1 1 1 9   8  3  o 40.67974 1.879107  231.6918       21.29932 70.20863      -61.4  231.6918       21.29932 0.000000       0.000000 40.67974 1.879107 ?        ?        ?              ?        0.04 
1 1 1 9   8  4  o 274.1389 6.013671  10511.10       460.5970 80.89558      105.0  0.000000       0.000000 10511.10       460.5970 ?        ?        274.1389 6.013671 ?              ?        0.29 
1 1 1 9   8  5  o 178.9240 2.977275  4473.640       148.8327 63.46881      171.2  4473.640       148.8327 0.000000       0.000000 178.9240 2.977275 ?        ?        ?              ?        0.15 
1 1 1 9   8  7  o 193.7409 2.595187  5245.445       140.4756 84.47717      92.0   5326.752       174.3779 5095.133       237.0955 195.2182 3.197129 190.8774 4.445883 4.340851       5.476085 0.24 
1 1 1 9   8  9  o 83.86509 1.783325  982.8034       41.78520 97.07702      39.7   1087.013       75.55995 936.8948       50.15168 88.12118 3.073732 81.84753 2.195136 6.273643       3.777096 0.15 
1 1 1 9   8  10 o 109.2888 1.623103  1669.034       49.56014 126.6848      -107.0 1677.344       69.29221 1660.330       70.91316 109.5446 2.264031 108.9857 2.328876 0.5588989      3.247999 0.26 
1 1 1 9   8  11 o 80.86473 1.508381  913.7868       34.07854 63.29287      24.2   897.4388       46.39219 932.9471       50.22424 80.09932 2.074775 81.66294 2.203305 -1.563622      3.026424 0.12 
1 1 1 9   8  12 o 111.3780 1.650392  1733.718       51.35672 108.7634      44.0   1767.550       72.33995 1699.338       72.92230 112.4352 2.302848 110.2415 2.367578 2.193642       3.302807 0.27 
1 1 1 9   8  13 o 117.6560 1.950490  1935.135       64.11632 22.73420      135.4  2062.498       111.2496 1871.791       78.45680 121.3445 3.284484 115.6922 2.427256 5.652237       4.084043 0.06 
1 1 1 9   8  14 o 273.0213 3.485670  10438.17       265.8849 46.29070      -57.4  10045.13       439.9737 10664.29       333.7152 267.2325 5.892866 275.7814 4.331119 -8.548889      7.313307 0.28 
1 1 1 9   8  15 o 130.7122 1.823918  2388.520       66.60890 40.37231      148.7  2472.471       94.45399 2305.468       93.94647 132.9439 2.542969 128.3700 2.619426 4.573898       3.650765 0.11 
1 1 1 9   8  16 o 178.4545 2.183795  4453.910       108.8805 15.98639      29.4   4383.056       150.4641 4531.797       157.7551 176.9323 3.043792 179.8965 3.138699 -2.964218      4.372196 0.06 
1 1 1 9   8  17 o 110.7068 1.732472  1713.532       53.58600 68.80441      -139.4 1750.498       75.08475 1675.161       76.49915 111.8514 2.402699 109.4106 2.502570 2.440834       3.469268 0.15 
1 1 1 9   8  18 o 121.2154 2.074838  2055.464       70.26724 141.6104      95.9   2017.555       85.05172 2136.977       124.7156 120.0506 2.535758 123.3650 3.622334 -3.314384      4.421693 0.32 
1 1 1 9   8  19 o 38.08779 2.327560  203.8363       24.65010 137.4043      -53.2  211.9382       32.82316 193.3560       37.33138 38.76074 3.055637 36.92800 3.666705 1.832741       4.773012 0.11 
1 1 1 9   8  20 o 76.39368 1.731700  816.4894       36.96075 45.56844      154.8  781.7394       49.96733 858.4763       54.92440 74.66053 2.398546 78.22775 2.516280 -3.567223      3.476304 0.08 
1 1 1 9   8  21 o 77.72756 1.738149  845.7515       37.74618 22.94502      147.7  820.8141       50.63745 876.9352       56.62537 76.46748 2.373068 79.00838 2.568648 -2.540901      3.497057 0.05 
1 1 1 9   8  22 o 100.7085 1.769982  1420.868       49.80189 24.75253      149.7  1415.442       68.30191 1427.027       72.77138 100.3883 2.435224 100.7307 2.587903 -0.3423615     3.553527 0.07 
1 1 1 9   8  23 o 44.41893 3.102630  280.0186       38.26218 22.71278      -18.6  308.4198       50.04331 240.0518       59.36471 46.42519 3.894021 40.45887 5.385369 5.966320       6.645720 0.03 
1 1 1 9   8  24 o 32.91454 2.377568  153.4323       21.71675 7.485940      -178.2 184.4616       30.39222 121.0614       31.04233 35.95666 3.054199 28.84413 3.956119 7.112530       4.997900 0.01 
1 1 1 9   8  25 o 64.43592 1.709043  583.8749       30.74030 17.74268      152.9  590.9611       42.41384 576.0337       44.61646 64.63551 2.352614 63.75822 2.509558 0.8772850      3.439865 0.04 
1 1 1 9   8  26 o 19.35071 3.390167  55.28452       17.66093 24.47919      -50.0  61.53118       26.54475 50.32320       23.65665 20.02558 4.805767 18.14352 4.646855 1.882059       6.684958 0.02 
1 1 1 9   8  27 o 19.97740 3.261205  58.99152       17.57497 9.605038      33.9   53.55664       21.03994 71.53811       31.96774 18.73982 4.130043 21.26348 5.378228 -2.523651      6.781046 0.01 
1 1 1 9   8  28 o 22.82378 2.304452  74.96789       14.49384 23.59580      133.4  101.6674       20.22717 46.79251       20.77871 26.45319 2.778234 17.36572 4.304441 9.087463       5.123162 0.02 
1 1 1 9   8  29 o 9.313840 3.755675  6.983729       15.04701 12.93964      -83.9  11.54617       28.53129 5.225806       17.71017 12.28186 5.086832 9.620322 3.998132 2.661535       6.470002 0.00 
1 1 1 9   8  30 o 23.15396 3.577497  81.12275       22.39763 7.837847      -163.0 61.91312       31.57210 100.5850       31.77899 19.28261 5.557258 25.20119 4.685874 -5.918571      7.269149 0.01 
1 1 1 9   9  0  f 130.3737 2.370437  2374.857       86.34343 171.1803      -59.0  0.000000       0.000000 2374.857       86.34343 ?        ?        130.3737 2.370437 ?              ?        0.27 
1 1 1 9   9  1  o 433.8972 4.557192  26317.38       552.4525 85.94607      -56.3  26468.23       786.0414 26170.13       776.6155 434.9925 6.467743 432.5398 6.426422 2.452759       9.117599 0.44 
1 1 1 9   9  2  o 427.3306 4.494399  25526.93       536.5948 54.94357      -137.3 25191.24       748.2938 25882.28       769.8860 424.3740 6.311209 430.1466 6.406179 -5.772675      8.992803 0.29 
1 1 1 9   9  3  o 293.5028 4.499516  12042.37       368.9682 212.7860      88.0   13131.23       564.2875 11229.15       487.6593 306.3610 6.592592 283.3322 6.160412 23.02884       9.022912 0.65 
1 1 1 9   9  4  o 187.3951 2.183504  4906.544       114.3202 99.15405      -68.0  4902.984       161.3052 4910.136       162.0437 187.3102 3.082307 187.4466 3.094167 -0.1363220     4.367434 0.25 
1 1 1 9   9  5  o 481.6265 5.045022  32439.71       678.8664 72.92755      56.3   32452.56       960.3304 32426.88       959.7939 481.4579 7.139233 481.2675 7.138067 0.1903687      10.09558 0.44 
1 1 1 9   9  6  o 237.2613 2.647443  7866.732       175.4948 86.70985      -153.7 7901.128       248.6696 7832.602       247.7076 237.7358 3.743840 236.7025 3.745637 1.033264       5.295860 0.30 
1 1 1 9   9  7  o 416.1852 4.396577  24227.46       511.2251 66.37835      104.2  24157.34       720.6176 24298.50       725.3687 415.3192 6.210292 416.5270 6.233110 -1.207825      8.798829 0.42 
1 1 1 9   9  8  o 237.4945 3.770939  7888.613       250.2153 97.48565      28.8   7671.345       346.3286 8125.858       361.9006 234.0669 5.295872 240.8925 5.377188 -6.825607      7.547212 0.39 
1 1 1 9   9  9  o 118.9800 1.677779  1978.149       55.77242 101.7225      -43.8  1949.631       76.79621 2009.977       81.13035 118.1029 2.327386 119.9139 2.421603 -1.811005      3.358703 0.22 
1 1 1 9   9  10 o 68.34975 1.463135  652.8021       27.94037 38.26109      37.4   645.0446       37.62618 662.3380       41.71699 67.90512 1.985379 68.80081 2.172969 -0.8956909     2.943386 0.06 
1 1 1 9   9  11 o 41.45382 1.636207  240.5334       18.91297 82.87907      141.6  240.7333       24.60462 240.2447       29.56821 41.44227 2.132184 41.36830 2.570978 0.7396698E-01  3.340080 0.08 
1 1 1 9   9  12 o 102.2818 1.595630  1462.089       45.59752 60.13507      -11.2  1429.308       62.08228 1500.484       67.18936 101.1082 2.197711 103.5899 2.321519 -2.481766      3.196777 0.14 
1 1 1 9   9  13 o 131.4767 2.064308  2416.800       75.82881 108.8175      163.0  2378.671       90.66560 2505.553       138.3270 130.4109 2.488387 133.6943 3.706830 -3.283417      4.464600 0.32 
1 1 1 9   9  14 o 174.5725 2.134982  4261.405       104.1312 81.77313      124.3  4252.675       146.0342 4270.436       148.5248 174.3116 2.998593 174.6702 3.043473 -0.3585815     4.272504 0.30 
1 1 1 9   9  15 o 89.98444 1.849432  1132.037       46.49612 72.20186      1.1    1146.596       75.57224 1123.169       58.98060 90.45383 2.994495 89.57810 2.358710 0.8757248      3.811891 0.14 
1 1 1 9   9  16 o 82.74268 1.823706  957.2277       42.15947 45.17513      -49.5  961.9050       50.91842 947.0302       75.18317 82.89919 2.200381 82.15640 3.282036 0.7427902      3.951384 0.08 
1 1 1 9   9  17 o 65.59268 2.030837  602.3449       37.17216 87.03587      69.2   571.5792       60.67897 620.8267       47.03014 63.76303 3.418606 66.55224 2.533943 -2.789204      4.255318 0.12 
1 1 1 9   9  18 o 128.5757 1.850569  2312.139       66.47755 92.46609      -97.5  2292.065       91.54738 2334.532       96.69019 127.9469 2.560975 129.1128 2.680417 -1.165878      3.707186 0.23 
1 1 1 9   9  19 o 54.88117 2.055895  422.1044       31.46782 6.538622      169.1  404.5628       37.81869 461.5793       56.73256 53.68227 2.528641 57.21691 3.566664 -3.534645      4.372084 0.01 
1 1 1 9   9  20 o 41.19227 2.117332  238.2579       24.28598 97.44296      101.0  250.2646       32.14184 222.2827       37.07515 42.14846 2.744393 39.62082 3.381550 2.527645       4.355063 0.09 
1 1 1 9   9  21 o 85.37517 1.732360  1020.594       41.32191 13.50057      -17.0  1024.330       56.33828 1016.243       60.79149 85.41383 2.363100 85.03806 2.561616 0.3757629      3.485128 0.03 
1 1 1 9   9  22 o 23.21476 3.732872  78.16279       23.39066 31.78419      143.4  85.54206       26.25465 49.76730       51.50200 24.24646 4.016141 19.86554 7.202185 4.380922       8.246264 0.02 
1 1 1 9   9  23 o 75.21160 1.718149  793.1839       36.10409 8.389482      -97.9  831.9682       50.24249 751.7722       51.91644 76.87063 2.342108 73.01523 2.548867 3.855400       3.461530 0.02 
1 1 1 9   9  24 o 17.65779 3.949741  46.37551       18.99707 20.86773      67.4   18.90606       26.60739 74.93914       27.13214 13.36527 5.110271 22.41861 4.488457 -9.053336      6.801553 0.01 
1 1 1 9   9  25 o 41.46014 2.186623  243.3547       25.23931 29.98299      -74.2  269.2705       40.01682 226.2350       32.52435 43.24779 3.337635 39.75392 2.949324 3.493866       4.454022 0.05 
1 1 1 9   9  26 o 23.09051 2.594967  76.76820       16.45138 11.61203      -153.5 92.85314       22.25632 57.39380       24.42631 25.23137 3.231267 19.35093 4.588138 5.880442       5.611782 0.01 
1 1 1 9   9  27 o 22.27240 2.637759  71.86972       16.09570 22.60997      2.6    75.09310       21.42236 67.69107       24.39098 22.47236 3.528084 21.02397 4.297658 1.448385       5.560328 0.02 
1 1 1 9   9  28 o 10.44918 4.211260  9.165077       18.90809 23.55135      -172.5 -13.81110      30.14815 24.06247       24.27599 10.31448 4.708199 13.41455 4.931982 -3.100067      6.818474 0.01 
1 1 1 9   9  29 o 13.22237 4.457238  25.85519       19.50532 4.959349      -18.1  19.93748       27.60135 31.75864       27.56806 13.12084 5.152613 14.72478 5.278285 -1.603937      7.376294 0.00 
1 1 1 9   9  30 o 15.01277 4.330636  35.50126       19.16461 13.79192      -86.3  51.46695       27.68731 20.81595       26.55391 17.71597 5.232325 13.03495 5.072757 4.681018       7.287667 0.01 
1 1 1 9   10 0  o 421.5979 4.434437  24847.03       522.3333 114.4583      -56.7  24742.60       735.6244 24953.22       741.7961 420.5684 6.260495 422.3522 6.286355 -1.783813      8.871982 0.55 
1 1 1 9   10 1  o 296.7205 3.201580  12303.67       265.4133 167.8502      -161.4 12406.79       378.4919 12203.91       372.2872 297.9058 4.547439 295.4618 4.509890 2.444031       6.404553 0.56 
1 1 1 9   10 2  o 83.44000 1.640858  972.6870       38.25217 71.73951      138.7  982.1874       46.20677 951.9954       68.19143 83.84462 1.972512 82.48516 2.963805 1.359459       3.560189 0.09 
1 1 1 9   10 3  o 288.6656 3.127108  11645.07       252.2022 51.06355      -48.2  11609.74       355.4606 11680.88       357.8873 288.1711 4.414995 289.0519 4.431591 -0.8807983     6.255491 0.21 
1 1 1 9   10 4  o 196.4056 2.263990  5389.996       124.2337 92.29643      145.7  5344.435       174.1573 5437.199       177.2700 195.5517 3.187639 197.2407 3.216828 -1.688995      4.528689 0.26 
1 1 1 9   10 5  o 195.5873 2.598254  5345.866       141.9819 89.96638      -103.1 5473.257       247.6385 5283.482       173.2934 197.8339 4.480295 194.4250 3.190209 3.408875       5.500044 0.26 
1 1 1 9   10 6  o 93.74437 1.768838  1227.891       46.32805 75.28790      -112.9 1199.495       81.51581 1241.439       56.30541 92.57978 3.156097 94.25566 2.138119 -1.675880      3.812152 0.12 
1 1 1 9   10 7  o 172.5465 2.070723  4160.479       99.82493 120.7887      -52.2  4241.810       142.8340 4082.822       139.5701 174.1944 2.934854 170.8992 2.923086 3.295227       4.142197 0.36 
1 1 1 9   10 9  o 169.0826 2.053632  3995.891       97.01356 51.93283      -52.1  3909.334       133.5471 4092.604       141.1654 167.1989 2.858842 171.0672 2.953595 -3.868225      4.110560 0.18 
1 1 1 9   10 10 o 173.3525 2.399367  4201.803       116.2084 60.61749      66.7   4235.555       143.1050 4136.454       199.1275 174.0074 2.943582 171.8441 4.147495 2.163345       5.085901 0.25 
1 1 1 9   10 11 o 226.0975 3.616819  7157.722       228.4722 14.66082      -149.2 7157.722       228.4722 0.000000       0.000000 226.0975 3.616819 ?        ?        ?              ?        0.08 
1 1 1 9   10 12 o 66.11878 1.731264  611.4716       31.95399 77.42412      -100.2 603.8912       37.05607 633.4541       63.10372 65.69231 2.021394 67.18205 3.372734 -1.489738      3.932095 0.12 
1 1 1 9   10 13 o 101.3117 1.840317  1434.846       52.09107 58.04434      -46.8  1356.474       82.13007 1487.591       67.37710 98.40421 2.990763 103.1348 2.338279 -4.730583      3.796342 0.14 
1 1 1 9   10 14 o 97.39898 1.610637  1325.999       43.82914 68.24476      48.7   1317.402       59.89204 1335.912       64.31116 97.05779 2.208655 97.72988 2.355310 -0.6720963     3.228877 0.15 
1 1 1 9   10 15 o 32.16574 2.148788  145.3429       19.19995 36.75516      -47.0  172.9112       24.96026 105.3915       30.04764 35.05996 2.565930 27.11053 4.094486 7.949436       4.832061 0.03 
1 1 1 9   10 16 o 88.45747 2.404868  1095.663       59.37908 72.55620      -94.5  0.000000       0.000000 1095.663       59.37908 ?        ?        88.45747 2.404868 ?              ?        0.14 
1 1 1 9   10 17 o 133.9200 1.875782  2508.275       70.18407 145.3704      70.9   2467.452       96.09433 2554.949       102.7502 132.7560 2.590795 135.0737 2.722708 -2.317703      3.758371 0.38 
1 1 1 9   10 18 f 37.10690 2.187561  193.3637       22.57847 64.05035      -22.7  203.7137       29.50227 178.7315       35.07836 38.02927 2.796237 35.50501 3.585280 2.524258       4.546776 0.05 
1 1 1 9   10 19 o 66.51338 1.742891  619.3348       32.36054 103.8814      -156.0 616.6772       42.83223 622.8694       49.39580 66.31638 2.315292 66.60908 2.659621 -0.2927017     3.526211 0.15 
1 1 1 9   10 20 o 91.46940 1.912977  1171.515       48.88733 59.29488      53.1   1189.185       59.74462 1135.710       85.04636 92.07644 2.324271 89.77259 3.396920 2.303848       4.115981 0.14 
1 1 1 9   10 21 o 26.79831 3.222795  102.6329       23.64594 17.04705      -47.9  96.24510       26.08968 132.0189       55.95826 25.84015 3.720909 29.58312 6.897863 -3.742973      7.837453 0.01 
1 1 1 9   10 22 o 62.32491 1.754879  544.8758       30.52721 39.99035      39.0   576.5322       41.69034 508.2820       44.82374 64.01087 2.335067 60.02766 2.679426 3.983212       3.554133 0.08 
1 1 1 9   10 23 o 69.29076 1.727597  673.5090       33.44479 44.10262      -87.0  675.8731       45.13358 670.6298       49.80719 69.25456 2.335945 68.91618 2.591400 0.3383865      3.488838 0.10 
1 1 1 9   10 24 o 14.42226 4.310372  30.50012       18.70135 46.47893      76.4   48.92703       28.11991 15.88606       25.04224 18.04357 5.257876 12.69328 4.930043 5.350292       7.207676 0.02 
1 1 1 9   10 25 o 10.74715 4.019834  13.11993       16.25444 17.83395      52.5   19.49586       22.12223 5.639164       23.96239 12.70310 4.701469 11.12558 4.639317 1.577524       6.605080 0.01 
1 1 1 9   10 26 o 39.08560 1.817491  215.9689       19.79288 37.39427      -179.1 191.8229       27.03127 243.8785       29.06161 36.57943 2.663202 41.31610 2.529743 -4.736668      3.673179 0.06 
1 1 1 9   10 27 o 8.662739 3.497237  5.538339       13.06433 20.42837      -15.5  -0.5742354     16.89936 14.61725       20.59564 8.722832 3.774284 11.57520 4.477766 -2.852364      5.856245 0.01 
1 1 1 9   10 28 f 13.89354 4.597676  28.92167       20.76882 27.92629      74.8   60.55722       30.82292 2.614407       28.10761 19.26852 5.471105 11.30626 4.879758 7.962257       7.331100 0.02 
1 1 1 9   10 29 o 8.616531 3.797862  -2.725471      17.81130 21.36564      -96.4  1.075172       26.76986 -5.744438      23.85870 10.85453 4.723074 9.653689 4.316866 1.200842       6.398654 0.01 
1 1 1 9   10 30 o 24.97276 3.184533  92.96648       21.71413 1.086242      -169.1 78.39400       30.87384 107.2308       30.54564 21.85650 5.142344 26.20325 4.322995 -4.346748      6.718035 0.00 
1 1 1 9   11 0  o 475.5267 5.751380  31630.25       764.1134 101.9456      85.2   31841.66       942.1584 31223.92       1306.149 476.9529 7.070297 471.8520 9.907773 5.100830       12.17181 0.60 
1 1 1 9   11 2  o 35.61764 1.481597  177.5431       14.71149 106.3920      -56.8  171.6464       20.75014 183.5027       20.86067 34.98471 2.133050 36.18087 2.072330 -1.196159      2.973963 0.06 
1 1 1 9   11 3  o 74.71691 1.383899  779.9367       28.88910 64.64609      -111.3 796.6300       40.97153 763.4315       40.74017 75.48382 1.944372 73.89213 1.975165 1.591690       2.771617 0.07 
1 1 1 9   11 4  o 258.2231 2.840528  9319.007       204.9297 44.42259      -49.0  9466.422       293.9529 9179.610       285.8459 260.1963 4.043577 256.2273 3.992967 3.969025       5.682808 0.18 
1 1 1 9   11 5  o 220.4712 2.889487  6794.075       177.9851 50.33485      -131.2 6684.020       305.5458 6850.599       218.9723 218.5548 5.003860 221.3551 3.540698 -2.800262      6.129858 0.19 
1 1 1 9   11 6  o 110.1889 1.803597  1696.569       55.52494 79.98138      -76.7  1722.567       92.43890 1681.894       69.44961 110.9643 2.984386 109.7029 2.265901 1.261452       3.747114 0.17 
1 1 1 9   11 7  o 142.0821 2.600326  2821.989       103.2234 109.5455      -57.0  0.000000       0.000000 2821.989       103.2234 ?        ?        142.0821 2.600326 ?              ?        0.30 
1 1 1 9   11 8  o 110.9566 1.602118  1720.390       49.66592 60.93267      -117.0 1742.815       69.63081 1697.164       70.86182 111.6606 2.231981 110.1863 2.301833 1.474312       3.206271 0.14 
1 1 1 9   11 9  o 65.86967 1.434887  606.3026       26.40670 34.46236      -153.1 609.4457       35.64899 602.4812       39.30798 66.00330 1.935263 65.61383 2.147137 0.3894730      2.890578 0.06 
1 1 1 9   11 11 o 129.2624 2.436844  2336.754       88.00569 31.80736      132.2  2336.754       88.00569 0.000000       0.000000 129.2624 2.436844 ?        ?        ?              ?        0.10 
1 1 1 9   11 12 o 181.3563 3.050107  4603.446       154.5463 73.74444      -67.1  4603.446       154.5463 0.000000       0.000000 181.3563 3.050107 ?        ?        ?              ?        0.31 
1 1 1 9   11 13 o 50.48208 1.594434  356.5615       22.46000 85.20657      -14.9  359.4552       29.26969 352.4177       35.02631 50.65958 2.072352 50.12938 2.508845 0.5302010      3.254066 0.10 
1 1 1 9   11 14 o 42.77320 1.756201  256.1997       20.94268 50.92506      42.7   253.9776       26.79160 259.6904       33.57977 42.55281 2.261633 42.98340 2.811620 -0.4305878     3.608351 0.05 
1 1 1 9   11 15 o 125.7945 2.536493  2214.399       89.14686 60.54464      -129.1 2106.421       122.5887 2335.588       129.8717 122.5317 3.584744 129.0271 3.606194 -6.495407      5.084784 0.16 
1 1 1 9   11 16 o 88.22625 1.630505  1088.260       40.19117 12.59156      121.3  1079.686       54.19897 1098.735       59.90644 87.82015 2.210708 88.57301 2.423090 -0.7528610     3.280030 0.02 
1 1 1 9   11 17 o 27.94465 2.978018  110.6619       22.89294 32.12013      -32.9  93.88184       31.21554 130.1906       33.67521 25.45304 4.556892 30.16643 4.101690 -4.713394      6.130998 0.02 
1 1 1 9   11 18 o 49.55507 1.849454  344.0287       25.56111 35.99260      155.0  333.0756       33.24598 359.8641       39.97475 48.70552 2.451028 50.58883 2.839665 -1.883312      3.751164 0.04 
1 1 1 9   11 19 o 29.39445 2.615249  122.0968       21.25377 50.00735      -83.5  132.5090       27.11153 105.4951       34.23394 30.54553 3.225494 26.93814 4.720582 3.607397       5.717317 0.04 
1 1 1 9   11 20 o 36.46024 2.473924  187.3921       25.05168 29.73233      35.7   185.0236       27.94596 197.0831       56.52725 36.18417 2.785758 36.72165 5.693897 -0.5374794     6.338842 0.03 
1 1 1 9   11 21 o 75.20272 1.698039  792.2335       35.67730 1.114491      -139.2 817.7454       48.62824 762.4916       52.50513 76.28483 2.284173 73.60489 2.557080 2.679939       3.428718 0.00 
1 1 1 9   11 22 o 15.53254 4.145513  35.60408       18.32488 45.18018      4.0    57.29854       23.74454 3.652489       28.81613 19.64562 4.431831 11.99857 5.050941 7.647058       6.719608 0.02 
1 1 1 9   11 23 o 47.41615 2.247205  317.2845       29.68534 25.35392      51.2   408.2981       48.84000 263.9625       37.38313 53.51155 3.282557 43.02710 3.131159 10.48444       4.536445 0.04 
1 1 1 9   11 24 o 36.35194 2.005957  186.7066       20.29426 21.51764      -76.8  181.5564       26.71435 193.7349       31.20747 35.68248 2.699683 36.76039 3.066465 -1.077904      4.085523 0.03 
1 1 1 9   11 25 o 9.388032 3.775491  6.535933       15.16228 5.151748      88.6   15.10957       20.43988 -3.954214      22.60928 11.75151 4.482489 9.769688 4.293507 1.981822       6.207005 0.00 
1 1 1 9   11 26 o 26.95849 2.195240  103.7847       16.39141 18.40866      121.1  81.18041       21.58155 134.6002       25.19833 23.45235 3.392124 30.45794 3.000053 -7.005583      4.528446 0.02 
1 1 1 9   11 27 o 32.75911 2.858138  155.8517       25.89763 25.02421      -113.0 205.8678       37.96647 112.3297       35.41597 37.23219 3.698667 26.78038 4.914432 10.45181       6.150754 0.03 
1 1 1 9   11 28 o 22.06916 5.204403  79.08150       31.56481 15.26599      120.3  79.08150       31.56481 0.000000       0.000000 22.06916 5.204403 ?        ?        ?              ?        0.01 
1 1 1 9   11 29 o 32.07429 2.701078  150.0754       23.98028 6.240758      -143.5 128.7151       33.86799 171.5501       33.95866 28.74675 4.352945 33.73302 3.661842 -4.986273      5.688341 0.01 
1 1 1 9   12 0  o 110.9300 1.550733  1719.211       48.06145 82.30308      25.4   1784.863       69.74239 1659.835       66.32465 113.0216 2.208638 108.9915 2.178068 4.030052       3.101945 0.15 
1 1 1 9   12 1  o 121.7732 3.168040  2073.956       107.6922 52.02949      -165.9 0.000000       0.000000 2073.956       107.6922 ?        ?        121.7732 3.168040 ?              ?        0.10 
1 1 1 9   12 2  o 154.1104 1.890949  3318.422       81.41840 36.76439      -126.6 3277.766       113.9583 3360.813       116.3655 153.1484 2.663315 155.0759 2.685771 -1.927490      3.782409 0.09 
1 1 1 9   12 3  o 172.8265 2.052733  4173.667       99.11822 22.40704      116.7  4197.442       140.7020 4150.245       139.6526 173.2947 2.906057 172.3178 2.900734 0.9768677      4.106023 0.07 
1 1 1 9   12 4  o 227.3316 2.959004  7224.063       187.9387 175.6614      21.7   7218.742       327.5046 7226.675       229.4845 227.0977 5.161713 227.3365 3.613045 -0.2388458     6.300585 0.60 
1 1 1 9   12 5  f 139.3493 1.787073  2713.381       69.57574 38.38284      -55.9  2762.718       99.16200 2665.541       97.64544 140.5911 2.524508 138.0962 2.530810 2.494904       3.574652 0.11 
1 1 1 9   12 6  o 203.4444 2.338161  5785.218       132.9018 65.37447      148.0  5887.888       190.2804 5687.425       185.7062 205.1823 3.319276 201.6608 3.296052 3.521530       4.677773 0.27 
1 1 1 9   12 7  o 266.7695 3.379686  9955.904       251.8971 127.0649      -76.6  9982.106       432.9999 9942.500       309.6962 266.7439 5.810085 266.4908 4.159517 0.2531128      7.145535 0.59 
1 1 1 9   12 8  o 239.9225 2.683058  8050.163       179.8506 68.64861      49.1   7916.637       249.4105 8194.809       259.5891 237.7982 3.754009 241.9277 3.840519 -4.129547      5.370491 0.39 
1 1 1 9   12 9  f 34.89800 1.584850  170.5574       15.41220 41.37593      -172.2 162.5393       19.20066 185.0818       25.84227 34.03779 2.028233 36.28756 2.565493 -2.249767      3.270395 0.04 
1 1 1 9   12 10 o 81.02229 1.699092  917.5519       38.46202 76.03725      -28.3  886.7318       44.49110 1008.714       76.51796 79.61626 2.001728 84.82900 3.234481 -5.212746      3.803785 0.16 
1 1 1 9   12 11 o 163.0158 2.018422  3715.417       91.92896 69.70744      -138.1 3609.251       125.6747 3837.600       134.8211 160.6070 2.800738 165.5986 2.914006 -4.991577      4.041728 0.28 
1 1 1 9   12 12 o 135.7405 2.482115  2577.478       94.13310 52.56448      -158.6 2511.282       127.6377 2656.420       139.3852 133.8611 3.415615 137.6493 3.627528 -3.788193      4.982508 0.18 
1 1 1 9   12 13 o 65.94975 1.537419  607.9305       28.32803 15.14886      106.8  613.8187       37.29293 599.8983       43.55607 66.22413 2.017932 65.44314 2.386170 0.7809906      3.125037 0.02 
1 1 1 9   12 14 o 142.3563 2.216928  2834.649       88.17373 64.93448      98.6   2654.511       144.3929 2941.764       111.3446 137.5402 3.761088 144.9704 2.749027 -7.430206      4.658640 0.21 
1 1 1 9   12 15 o 135.0008 1.845302  2548.546       69.60088 44.17363      104.0  2485.541       94.50422 2623.229       102.8907 133.2616 2.538256 136.8867 2.690319 -3.625183      3.698724 0.13 
1 1 1 9   12 16 o 147.8882 1.953211  3059.261       80.70373 51.45582      -72.6  3003.556       110.5675 3122.778       118.0657 146.4481 2.702296 149.3082 2.830279 -2.860153      3.913168 0.17 
1 1 1 9   12 17 o 25.18933 2.775819  89.97075       19.21172 81.45308      -71.8  96.33701       23.87977 78.28949       32.34693 25.98948 3.367794 23.10871 5.142595 2.880764       6.147221 0.05 
1 1 1 9   12 18 o 29.51110 2.872788  123.2876       23.38700 58.19696      46.0   84.69608       31.50612 170.6479       34.90245 24.06666 4.853335 34.65002 3.660571 -10.58336      6.079033 0.04 
1 1 1 9   12 19 o 151.0140 2.333630  3196.823       98.46004 56.36831      142.4  3240.644       118.9356 3101.385       175.5208 151.9297 2.801938 148.0939 4.246481 3.835724       5.087578 0.22 
1 1 1 9   12 20 o 120.8279 1.822907  2045.260       61.53788 72.22659      -67.3  2074.613       85.30343 2013.408       88.86093 121.5369 2.512160 119.6926 2.657253 1.844391       3.656767 0.26 
1 1 1 9   12 21 o 44.92752 1.881838  283.5423       23.56909 42.56070      10.9   303.3261       31.32274 257.7207       35.78456 46.38819 2.425227 42.63789 3.023539 3.750301       3.876018 0.06 
1 1 1 9   12 22 o 60.99611 2.079703  523.4100       35.38984 16.82681      -131.9 596.4056       58.96811 482.3175       44.24360 64.78970 3.268175 58.40325 2.718918 6.386452       4.251292 0.03 
1 1 1 9   12 23 o 51.64908 2.341413  377.0702       33.69927 18.48418      3.9    377.0702       33.69927 0.000000       0.000000 51.64908 2.341413 ?        ?        ?              ?        0.03 
1 1 1 9   12 24 o 48.84673 1.764549  336.1949       24.04174 9.095108      18.6   368.9614       32.51388 296.6680       35.71085 51.02866 2.286378 45.57509 2.818329 5.453568       3.629119 0.02 
1 1 1 9   12 25 o 27.72592 2.257395  109.6665       17.33537 16.67735      -126.5 128.7064       22.80646 83.61318       26.67816 29.90480 2.760794 23.56117 4.207117 6.343630       5.032079 0.02 
1 1 1 9   12 26 o 27.27305 2.569001  107.2519       19.34474 26.10090      76.6   111.4087       22.23776 94.32107       39.22137 27.67812 2.919639 24.09599 5.878911 3.582132       6.563984 0.03 
1 1 1 9   12 27 o 21.91542 2.891912  70.53632       17.27530 20.52556      162.2  84.12317       30.59512 64.17709       20.93125 23.03732 4.904039 20.54305 3.786329 2.494263       6.195634 0.02 
1 1 1 9   12 28 o 20.60404 3.641088  64.65337       20.19375 36.08551      -36.7  22.53470       28.21404 108.8922       28.91544 13.47270 5.232901 26.66618 4.004747 -13.19348      6.589480 0.03 
1 1 1 9   12 29 o 34.13762 2.550056  169.3651       24.14597 17.48057      171.6  124.5710       33.54694 217.5171       34.78163 28.18600 4.403988 38.23895 3.287495 -10.05295      5.495701 0.03 
1 1 1 9   13 0  o 279.0402 3.032888  10883.40       236.4470 77.72234      -8.7   11041.78       339.3178 10733.92       329.6643 280.9796 4.322361 277.0396 4.259115 3.940063       6.068184 0.37 
1 1 1 9   13 1  o 297.2953 3.216223  12355.51       267.1437 77.06883      -173.5 12244.23       374.6037 12470.68       381.0760 295.8514 4.531976 298.5713 4.568280 -2.719910      6.434904 0.40 
1 1 1 9   13 2  o 304.8318 4.652522  13001.76       396.2411 73.69311      -3.8   13476.89       584.0287 12596.51       539.3709 310.0771 6.741457 299.8225 6.438911 10.25455       9.322383 0.40 
1 1 1 9   13 3  o 102.1755 2.142752  1458.956       61.16875 108.1748      179.7  1458.956       61.16875 0.000000       0.000000 102.1755 2.142752 ?        ?        ?              ?        0.22 
1 1 1 9   13 4  o 101.5983 1.515891  1442.281       43.02940 64.56960      -137.2 1417.666       59.68419 1468.922       62.09277 100.7169 2.121026 102.5205 2.167801 -1.803589      3.032839 0.14 
1 1 1 9   13 5  o 193.9853 2.251157  5259.766       122.0072 83.11366      34.3   5270.908       172.2509 5248.549       172.8391 194.1358 3.175741 193.7224 3.193385 0.4134216      4.503669 0.34 
1 1 1 9   13 6  o 283.8969 3.095132  11273.50       245.4995 84.27484      -96.2  11162.56       343.0922 11389.91       351.4355 282.3203 4.349687 285.1705 4.410932 -2.850220      6.194844 0.47 
1 1 1 9   13 8  o 69.89014 1.431603  682.6144       27.95435 82.91560      81.9   729.3091       38.68544 631.5886       40.43971 72.20481 1.919358 67.17670 2.157457 5.028107       2.887655 0.16 
1 1 1 9   13 9  o 17.68641 2.438537  44.57361       11.72946 102.8563      -147.5 31.52948       14.06301 74.39037       21.26184 14.71212 3.476758 22.79565 3.445837 -8.083528      4.895062 0.05 
1 1 1 9   13 10 o 103.8091 1.577270  1506.189       45.74591 48.43597      59.4   1471.396       62.12315 1547.403       67.61404 102.5792 2.167620 105.1887 2.300683 -2.609497      3.160968 0.13 
1 1 1 9   13 11 o 110.5021 2.374078  1707.952       73.29534 72.20453      -2.3   0.000000       0.000000 1707.952       73.29534 ?        ?        110.5021 2.374078 ?              ?        0.21 
1 1 1 9   13 12 o 180.6487 2.171952  4564.011       109.6215 13.76437      -54.1  4454.346       150.1045 4689.346       160.4706 178.3711 3.012024 182.9986 3.138605 -4.627502      4.350072 0.06 
1 1 1 9   13 13 o 115.8760 2.026112  1877.750       65.59454 26.11067      -6.2   1730.206       107.3709 1965.605       82.85323 111.0614 3.464528 118.5221 2.502069 -7.460693      4.273558 0.07 
1 1 1 9   13 14 o 95.12090 1.795810  1265.144       47.72512 65.19196      -94.7  1282.792       57.85698 1227.568       84.42346 95.76184 2.162482 93.54389 3.235125 2.217949       3.891319 0.14 
1 1 1 9   13 15 o 20.76760 2.924053  61.59895       16.49700 22.84502      19.3   47.59087       19.70054 94.47494       30.18062 18.05848 4.009219 25.57158 4.381929 -7.513098      5.939288 0.01 
1 1 1 9   13 16 o 72.14151 1.620546  727.7521       32.66310 28.47507      165.7  709.4390       42.41563 754.4356       51.19955 71.17012 2.135546 73.35939 2.501701 -2.189270      3.289235 0.05 
1 1 1 9   13 17 o 149.2032 1.977654  3115.315       82.44024 52.44199      -100.6 3116.984       113.8488 3113.474       119.5352 149.1239 2.732564 149.0139 2.871165 0.1099854      3.963646 0.19 
1 1 1 9   13 18 o 80.80138 1.918955  913.9448       43.32059 83.97428      63.8   951.7373       50.58087 809.9122       83.92050 82.39925 2.199078 75.70305 3.981746 6.696198       4.548653 0.17 
1 1 1 9   13 19 o 14.57786 4.105572  30.88025       17.42937 74.85105      -159.8 33.40169       21.49108 26.03490       29.79177 15.28608 4.632417 14.94081 5.468479 0.3452682      7.166837 0.03 
1 1 1 9   13 20 o 64.99142 1.963784  592.8146       35.61740 66.45559      26.7   655.0339       55.68653 549.7390       46.33437 68.12914 2.932409 62.46039 2.661241 5.668743       3.959953 0.14 
1 1 1 9   13 21 o 30.78051 2.765335  134.6323       23.52802 48.51130      -63.7  129.4981       36.16594 138.3996       30.98006 29.77603 4.486521 31.02291 3.643661 -1.246883      5.779717 0.05 
1 1 1 9   13 22 o 54.33991 1.735092  414.8557       26.30845 38.46536      146.5  407.4620       34.48854 425.1457       40.68645 53.73665 2.302509 54.80022 2.665393 -1.063568      3.522196 0.08 
1 1 1 9   13 23 o 47.86729 1.763057  322.5459       23.53820 22.14770      -37.0  339.0571       31.10518 300.4217       36.00608 48.95434 2.280478 45.91918 2.820142 3.035160       3.626814 0.04 
1 1 1 9   13 24 o 63.21051 1.832435  563.6114       32.32735 28.58366      168.1  543.3150       38.18869 614.9299       60.72431 61.92451 2.210848 65.30679 3.339162 -3.382275      4.004729 0.08 
1 1 1 9   13 25 o 17.89967 3.427705  47.84337       16.51790 12.19706      40.2   51.55605       18.79952 35.27253       34.59277 18.49191 3.766836 16.04008 5.889082 2.451826       6.990733 0.01 
1 1 1 9   13 26 o 30.39193 2.432208  132.8631       20.48013 10.91159      -58.7  97.94955       34.29581 152.2138       25.53245 24.85985 5.108703 32.37362 2.851997 -7.513765      5.850875 0.01 
1 1 1 9   13 27 o 18.84958 3.214898  53.24533       16.32402 9.029341      120.3  76.48428       28.68926 42.11962       19.85066 21.90013 4.819752 16.37788 4.288423 5.522257       6.451401 0.01 
1 1 1 9   13 29 o 15.52169 4.385584  38.49826       19.85468 3.752670      51.0   24.19615       27.56811 53.91139       28.61887 13.49162 5.190753 17.96308 5.323293 -4.471461      7.435144 0.00 
1 1 1 9   14 1  o 215.0797 2.820111  6466.877       169.4636 79.53400      142.6  6208.500       284.8807 6608.375       210.8200 210.5906 4.841871 217.3794 3.471223 -6.788773      5.957609 0.35 
1 1 1 9   14 2  o 96.53657 1.471778  1302.142       39.69585 182.8622      61.2   1319.834       56.67504 1285.105       55.61673 97.17952 2.087403 95.89271 2.075913 1.286812       2.943920 0.37 
1 1 1 9   14 3  o 117.2852 1.837788  1922.340       60.22119 47.50913      74.2   1936.526       75.17223 1896.925       100.6172 117.7050 2.285870 116.4261 3.095969 1.278969       3.848406 0.13 
1 1 1 9   14 4  o 245.9482 3.137819  8460.798       215.6166 132.0314      -88.0  8416.092       263.3411 8551.727       375.5620 245.2209 3.843708 246.9563 5.443154 -1.735474      6.663484 0.60 
1 1 1 9   14 5  o 161.5255 1.966670  3646.784       88.75307 109.7023      -132.1 3692.035       126.1989 3602.500       124.8437 162.4785 2.780027 160.4960 2.784143 1.982468       3.934463 0.39 
1 1 1 9   14 6  o 138.1772 1.781066  2668.637       68.75865 119.0736      109.5  2618.813       94.96735 2723.533       99.68278 136.8462 2.483881 139.5511 2.556679 -2.704865      3.564586 0.42 
1 1 1 9   14 7  o 99.64388 3.295691  1391.422       91.62415 9.512878      76.3   0.000000       0.000000 1391.422       91.62415 ?        ?        99.64388 3.295691 ?              ?        0.03 
1 1 1 9   14 8  o 177.5514 2.122976  4407.884       105.3125 103.7416      -65.8  4373.900       146.8773 4443.841       151.0804 176.7872 2.973673 178.1883 3.034715 -1.401169      4.248791 0.46 
1 1 1 9   14 9  o 97.92651 1.532106  1340.302       41.91792 35.32795      167.0  1288.926       56.35769 1403.915       62.71191 96.00982 2.101003 100.1944 2.240246 -4.184616      3.071305 0.09 
1 1 1 9   14 10 o 32.73512 1.790621  150.2545       16.31441 49.95687      -42.7  134.5589       21.19122 173.0941       25.56297 30.91555 2.474030 35.07463 2.627701 -4.159073      3.609104 0.04 
1 1 1 9   14 11 o 50.20592 2.386354  353.4109       33.37764 29.55806      -146.4 0.000000       0.000000 353.4109       33.37764 ?        ?        50.20592 2.386354 ?              ?        0.04 
1 1 1 9   14 12 f 81.33698 1.517471  924.7471       34.48413 27.69374      14.4   939.8129       46.40485 906.1673       51.53315 81.97722 2.026093 80.45145 2.295017 1.525772       3.061398 0.06 
1 1 1 9   14 13 o 87.77197 1.556907  1076.960       38.17942 12.04213      84.9   1102.160       51.60897 1046.497       56.74320 88.76823 2.080927 86.45074 2.351461 2.317490       3.140004 0.03 
1 1 1 9   14 14 o 13.99244 3.505183  28.53580       13.67264 63.32962      -31.8  30.57138       15.53040 21.52170       28.82871 14.49583 3.791966 14.28904 5.351654 0.2067842      6.558903 0.02 
1 1 1 9   14 15 o 16.11310 3.587129  37.87531       15.73341 79.06062      -93.2  31.18332       17.21837 71.72909       38.72738 14.67667 4.061453 22.15726 6.075281 -7.480583      7.307834 0.03 
1 1 1 9   14 16 o 120.2933 1.996596  2024.867       67.10308 89.00104      113.9  2016.445       80.92548 2043.400       120.0503 119.9962 2.413831 120.5680 3.567782 -0.5718384     4.307627 0.25 
1 1 1 9   14 17 o 27.81854 2.468085  109.2925       18.98363 21.84901      14.8   100.9111       22.78198 128.3323       34.33710 26.63023 3.121161 29.88313 4.230873 -3.252907      5.257559 0.02 
1 1 1 9   14 18 o 89.18945 1.664166  1113.320       41.46877 64.55563      -81.8  1111.123       55.22166 1116.161       62.79742 89.03661 2.219883 89.15981 2.523474 -0.1232071     3.360923 0.16 
1 1 1 9   14 19 o 80.14442 1.656161  899.4888       37.08400 25.62592      60.3   935.6171       49.58114 853.6151       55.86961 81.63674 2.175741 77.89768 2.570606 3.739059       3.367769 0.07 
1 1 1 9   14 20 o 46.74421 2.270993  307.7180       29.57011 33.93247      -178.1 375.8329       47.82219 265.5544       37.62507 51.44140 3.345556 43.25183 3.134870 8.189564       4.584774 0.06 
1 1 1 9   14 21 o 57.73059 1.949113  468.5934       31.39284 29.05420      -129.0 425.2946       46.05184 506.1807       42.90715 54.74528 3.022583 59.86349 2.571406 -5.118206      3.968392 0.06 
1 1 1 9   14 22 o 8.148240 3.527938  -1.538581      14.78445 27.73189      -166.7 -9.978015      18.25222 14.56330       25.21143 8.152616 3.698704 12.54746 4.925374 -4.394841      6.159523 0.01 
1 1 1 9   14 23 o 20.13520 2.953452  58.94908       16.12119 36.46375      -65.1  50.34098       19.94735 75.16003       27.37386 18.30566 4.011274 22.29370 4.549042 -3.988043      6.064990 0.03 
1 1 1 9   14 24 o 10.55769 4.033405  11.95582       16.56611 6.681301      -43.6  14.90355       18.25723 -1.781005      39.41252 11.34256 4.256619 12.99004 5.689914 -1.647474      7.105908 0.00 
1 1 1 9   14 25 o 18.69766 3.156432  51.83415       15.90258 14.23705      -85.7  53.95613       18.37043 45.48953       31.76520 18.93408 3.604297 17.15715 5.686325 1.776928       6.732403 0.01 
1 1 1 9   14 26 o 23.15723 2.661594  78.13390       16.90751 26.87552      44.4   77.32456       27.71750 78.61350       21.33694 22.18378 4.622245 22.92635 3.436878 -0.7425709     5.759972 0.03 
1 1 1 9   14 27 o 16.90748 4.111117  44.88077       19.22954 3.435138      57.2   38.44267       27.55879 50.98952       26.84463 15.64248 5.298020 17.67660 5.133326 -2.034119      7.376995 0.00 
1 1 1 9   14 28 o 29.03898 2.786037  123.8930       22.32672 14.68521      -99.3  95.25683       30.47428 157.0745       32.80375 24.39656 4.640412 32.14277 3.721506 -7.746204      5.948364 0.02 
1 1 1 9   15 0  o 227.2235 3.595264  7223.293       228.2416 101.0103      15.8   0.000000       0.000000 7223.293       228.2416 ?        ?        227.2235 3.595264 ?              ?        0.50 
1 1 1 9   15 1  o 77.46967 1.939778  839.3020       41.95201 147.4428      136.8  839.3020       41.95201 0.000000       0.000000 77.46967 1.939778 ?        ?        ?              ?        0.28 
1 1 1 9   15 2  o 64.57523 1.335856  582.6625       24.10108 39.30390      -149.9 599.1143       34.26380 566.5513       33.90714 65.44608 1.875812 63.63964 1.909167 1.806435       2.676489 0.06 
1 1 1 9   15 3  o 79.28516 1.385226  878.3939       30.68480 115.5266      -51.1  892.1279       43.51363 864.8088       43.27705 79.89135 1.949462 78.63344 1.971434 1.257912       2.772535 0.23 
1 1 1 9   15 4  o 106.0954 1.539403  1573.067       45.63099 140.0705      169.5  1569.529       63.99248 1576.727       65.08532 105.9555 2.161695 106.1970 2.193613 -0.2414551     3.079751 0.40 
1 1 1 9   15 5  o 121.0115 1.879153  2047.027       63.53306 58.58823      -167.4 1986.069       76.81817 2178.990       113.0247 119.1760 2.307089 124.7269 3.246173 -5.550865      3.982499 0.21 
1 1 1 9   15 6  o 67.14754 1.614934  630.1949       30.29673 91.46028      140.8  616.5910       35.01742 670.6937       60.41898 66.38541 1.889917 69.14943 3.135490 -2.764015      3.661022 0.18 
1 1 1 9   15 7  o 150.2403 1.891429  3155.653       79.39395 126.4985      -58.8  3166.340       111.8787 3144.812       112.6856 150.4376 2.661830 149.9228 2.690233 0.5147400      3.784534 0.49 
1 1 1 9   15 8  o 241.7154 2.702153  8175.417       182.4841 110.5036      24.6   8136.616       255.9885 8215.508       260.2063 240.9454 3.802690 242.1014 3.846889 -1.155991      5.409160 0.60 
1 1 1 9   15 9  o 102.2668 1.563675  1461.867       44.67783 87.16721      114.0  1494.318       62.44834 1427.840       63.94627 103.3678 2.162345 101.0368 2.265296 2.331009       3.131661 0.25 
1 1 1 9   15 10 o 151.6761 2.253700  3217.973       95.50453 89.63644      -58.5  3024.997       158.8453 3327.226       119.5201 146.8199 3.875776 154.1775 2.774657 -7.357590      4.766588 0.37 
1 1 1 9   15 11 o 41.43785 1.606060  240.3985       18.55867 29.30660      158.2  251.4344       23.55158 222.3200       30.14365 42.35510 1.995845 39.75965 2.730150 2.595451       3.381881 0.03 
1 1 1 9   15 12 o 106.2316 1.855012  1578.091       55.05682 21.52646      166.8  1721.995       92.31734 1498.654       68.58976 110.8399 2.983814 103.4898 2.372198 7.350067       3.811885 0.06 
1 1 1 9   15 13 o 76.80630 1.522846  824.7162       32.67861 62.72863      -118.9 810.0826       42.54298 845.7765       51.03706 76.07447 2.003347 77.70440 2.353586 -1.629929      3.090755 0.12 
1 1 1 9   15 14 o 55.19838 2.587392  427.6201       39.79139 36.54470      68.3   0.000000       0.000000 427.6201       39.79139 ?        ?        55.19838 2.587392 ?              ?        0.05 
1 1 1 9   15 15 o 174.9118 2.495058  4284.900       121.9300 44.95343      168.9  4197.959       143.8337 4506.939       229.8604 173.0341 2.975214 178.7744 4.605849 -5.740372      5.483224 0.19 
1 1 1 9   15 16 o 95.80943 1.839625  1284.493       49.24344 27.04128      -21.8  1256.377       58.20152 1355.328       92.38089 94.72072 2.199270 98.16309 3.373409 -3.442368      4.026993 0.07 
1 1 1 9   15 17 o 19.48290 3.244704  54.77889       17.04110 69.03096      134.0  54.84301       18.92056 54.50341       39.21891 19.42946 3.618593 19.69390 6.304230 -0.2644367     7.268943 0.04 
1 1 1 9   15 18 o 58.79820 1.672256  484.4582       27.44329 50.23370      -105.0 522.6784       35.55234 428.1093       43.16822 61.02353 2.088336 55.10921 2.812990 5.914322       3.503436 0.10 
1 1 1 9   15 19 o 27.99863 3.209275  112.0922       24.65147 28.89170      118.9  135.1509       38.63417 96.25690       32.01594 30.42406 4.696092 25.58944 4.649308 4.834612       6.608278 0.03 
1 1 1 9   15 20 o 57.98423 1.660402  471.7415       26.87117 23.37707      -39.0  504.8274       35.08240 424.7802       41.79636 59.90744 2.099276 54.81068 2.738039 5.096756       3.450191 0.05 
1 1 1 9   15 21 o 14.10389 3.808924  29.40673       15.35871 43.66082      -170.7 42.52595       18.74284 2.590612       26.79658 16.89640 4.027552 11.43803 4.845618 5.458366       6.300889 0.02 
1 1 1 9   15 22 o 20.32545 3.418938  60.62757       18.72674 26.37653      2.8    90.21517       25.81871 27.78299       27.20267 24.75899 3.858113 14.60757 5.242355 10.15142       6.509019 0.02 
1 1 1 9   15 23 o 22.04628 3.020609  70.78642       18.11678 13.79706      -68.8  78.19462       19.62313 28.01559       47.15045 23.16251 3.110879 16.56524 6.659252 6.597271       7.350048 0.01 
1 1 1 9   15 24 o 18.40767 2.847843  49.64785       14.17380 10.26642      60.3   55.46113       17.55093 38.74731       24.03330 19.31210 3.375644 15.92848 4.912678 3.383619       5.960652 0.01 
1 1 1 9   15 25 o 9.709507 3.906337  7.720538       16.23841 25.84944      -94.9  -2.591490      23.50622 17.13399       22.45873 9.961899 4.377916 12.17528 4.684899 -2.213385      6.412053 0.01 
1 1 1 9   15 26 o 18.84484 5.261210  58.03639       28.75445 15.71111      66.9   0.000000       0.000000 58.03639       28.75445 ?        ?        18.84484 5.261210 ?              ?        0.01 
1 1 1 9   15 27 o 9.366918 3.910907  4.882195       17.06028 13.49391      45.9   6.229506       24.10136 3.529162       24.15247 10.86893 4.599585 10.58156 4.544695 0.2873783      6.466099 0.01 
1 1 1 9   15 28 o 12.39265 4.313552  22.61904       18.30422 5.672076      -13.4  15.65970       25.04858 30.59371       26.81362 12.06783 4.852868 14.26324 5.192985 -2.195410      7.107561 0.00 
1 1 1 9   16 0  o 272.6301 2.974837  10397.73       226.5937 37.27717      48.8   10441.05       321.8089 10355.13       319.1119 273.0038 4.219088 271.8814 4.201000 1.122406       5.953915 0.27 
1 1 1 9   16 1  o 116.3018 1.818254  1890.582       59.08155 66.43095      -78.6  1848.800       98.21622 1914.274       73.95933 114.9103 3.061967 117.0105 2.262337 -2.100143      3.807074 0.21 
1 1 1 9   16 2  o 227.0269 2.546561  7208.528       161.5259 18.53415      -128.1 7239.068       229.1494 7178.368       227.7215 227.3727 3.607194 226.4185 3.599823 0.9541779      5.096134 0.13 
1 1 1 9   16 3  o 235.1761 2.624531  7736.689       172.4471 107.2833      -167.0 7740.648       243.7261 7732.720       244.0281 235.0774 3.710909 234.9559 3.717428 0.1215057      5.252630 0.62 
1 1 1 9   16 4  o 226.7793 2.552439  7194.230       161.7222 11.63540      150.9  7149.073       227.0279 7240.751       230.4294 225.9136 3.596881 227.3522 3.627672 -1.438599      5.108577 0.08 
1 1 1 9   16 5  o 113.5769 1.874149  1803.437       59.47096 70.52731      79.8   1778.051       70.48302 1866.178       110.8053 112.7559 2.237352 115.3778 3.441226 -2.621834      4.104605 0.25 
1 1 1 9   16 6  o 119.9861 1.871389  2012.763       62.73441 85.11761      -57.4  2004.908       77.12682 2028.123       107.8439 119.7267 2.305704 120.3062 3.211332 -0.5795364     3.953344 0.30 
1 1 1 9   16 7  o 141.1849 1.816329  2786.791       71.64630 43.97095      -81.6  2750.118       99.20265 2826.777       103.5858 140.2001 2.532587 142.1340 2.608504 -1.933899      3.635696 0.18 
1 1 1 9   16 8  o 149.6918 1.890050  3133.090       79.04640 86.26333      131.3  3209.348       112.6554 3059.135       110.9413 151.4345 2.662664 147.8458 2.685799 3.588745       3.781969 0.37 
1 1 1 9   16 9  f 145.7054 2.197804  2969.595       89.46960 13.88789      174.6  2832.115       150.6532 3044.502       111.2038 142.0590 3.799173 147.4829 2.698776 -5.423965      4.660161 0.06 
1 1 1 9   16 10 o 118.8215 1.681982  1973.879       55.83764 117.5204      -173.0 1961.518       76.83213 1987.715       81.28892 118.4057 2.322520 119.1842 2.441192 -0.7784653     3.369498 0.37 
1 1 1 9   16 11 o 127.5200 1.751073  2273.764       62.38688 51.35419      15.6   2279.528       86.36969 2267.475       90.21247 127.6268 2.422193 127.2778 2.536898 0.3489304      3.507545 0.17 
1 1 1 9   16 12 o 68.45409 1.519518  655.1109       29.06137 57.99266      142.1  688.7205       38.07009 608.1748       44.98893 70.14402 1.944471 65.87051 2.448841 4.273514       3.126946 0.11 
1 1 1 9   16 13 o 122.0093 1.998646  2082.657       68.13020 31.79411      22.8   2159.893       111.2515 2036.309       86.18080 124.0630 3.212315 120.5865 2.558003 3.476563       4.106379 0.10 
1 1 1 9   16 14 f 72.29160 1.782784  731.0373       36.00786 47.74984      -33.0  742.1008       40.98575 693.6103       75.38422 72.79511 2.017152 70.13909 3.861791 2.656021       4.356872 0.09 
1 1 1 9   16 15 o 29.49207 2.107783  122.3859       17.25319 69.64062      114.9  117.5668       19.93458 136.7721       34.44264 28.85944 2.496878 30.90222 4.089588 -2.042774      4.791569 0.06 
1 1 1 9   16 16 o 42.30632 1.778516  250.9400       20.97510 43.98574      7.9    266.6891       25.43495 217.4641       37.08247 43.58625 2.094807 39.17279 3.422573 4.413452       4.012757 0.05 
1 1 1 9   16 17 o 49.86145 1.695981  348.4693       23.59197 64.03937      -114.2 357.9778       29.22918 330.6960       39.96177 50.49629 2.076221 48.40237 2.969358 2.093925       3.623228 0.10 
1 1 1 9   16 18 o 54.46133 2.432127  417.6047       36.91377 25.54105      -114.1 443.8189       51.88156 390.7287       52.53243 55.95954 3.333502 52.42755 3.608394 3.531990       4.912509 0.05 
1 1 1 9   16 19 o 85.53950 1.664403  1025.642       39.77737 35.05674      117.3  1112.494       53.38940 917.2834       59.63470 88.98699 2.147424 80.64181 2.650442 8.345184       3.411198 0.12 
1 1 1 9   16 20 o 54.85816 1.655378  422.5391       25.34266 34.44720      122.3  436.8844       32.47550 400.1990       40.52700 55.69926 2.090581 53.15231 2.738280 2.546947       3.445099 0.07 
1 1 1 9   16 21 o 64.09560 1.620171  577.2210       28.99023 16.85595      -68.0  588.5790       37.38950 560.1000       45.90530 64.60535 2.074118 62.84570 2.620174 1.759659       3.341748 0.05 
1 1 1 9   16 22 o 26.32042 2.554472  99.24081       18.54878 37.72347      45.4   108.1230       19.97071 43.44613       50.05289 27.46194 2.635163 18.38783 7.014315 9.074112       7.492976 0.05 
1 1 1 9   16 23 o 32.58855 1.966908  150.6654       17.82516 62.77624      -159.1 145.6748       22.14532 159.8482       30.03975 31.89054 2.505583 33.12896 3.288847 -1.238424      4.134545 0.10 
1 1 1 9   16 24 o 36.37848 1.786172  187.5559       18.09876 14.97824      -1.3   204.2368       23.16823 161.4371       28.99071 37.82740 2.201693 33.23455 3.160166 4.592850       3.851506 0.03 
1 1 1 9   16 25 o 12.81118 5.231372  15.11734       29.62391 15.91055      179.7  0.000000       0.000000 15.11734       29.62391 ?        ?        12.81118 5.231372 ?              ?        0.01 
1 1 1 9   16 26 o 30.50688 2.603694  135.5260       21.98019 10.50909      -88.7  126.1561       29.13311 147.9078       33.48958 28.84360 3.700281 31.10210 3.942423 -2.258503      5.406919 0.02 
1 1 1 9   16 27 f 32.52678 2.533909  154.1580       22.84574 19.59907      43.4   144.9859       31.14132 164.8470       33.61818 30.84811 3.686115 32.88571 3.724436 -2.037594      5.240121 0.03 
1 1 1 9   16 28 o 15.61557 5.212667  39.91315       26.68320 14.76586      -160.8 39.91315       26.68320 0.000000       0.000000 15.61557 5.212667 ?        ?        ?              ?        0.01 
1 1 1 9   17 0  o 145.2068 1.818510  2947.554       73.77573 136.5822      -172.2 2912.888       103.3123 2983.626       105.3880 144.3002 2.562560 146.0402 2.582901 -1.739990      3.638418 0.56 
1 1 1 9   17 1  o 109.0563 1.545861  1662.310       47.10118 50.72289      51.9   1617.490       65.34904 1710.767       67.94927 107.5482 2.174830 110.6045 2.198879 -3.056297      3.092726 0.19 
1 1 1 9   17 2  o 32.30447 1.446475  146.1447       13.02211 67.36901      83.7   157.0887       18.44771 135.2756       18.38455 33.46014 1.982232 31.02929 2.133645 2.430847       2.912333 0.07 
1 1 1 9   17 3  o 151.3092 2.655196  3203.596       112.2464 52.54772      139.6  3049.823       148.1602 3410.760       171.9681 147.5305 3.594503 155.9173 3.950871 -8.386795      5.341333 0.26 
1 1 1 9   17 4  o 103.9080 1.542450  1509.140       44.77867 78.27164      63.0   1507.938       62.67009 1510.393       64.00419 103.8379 2.160198 103.9199 2.204442 -0.8203888E-01 3.086425 0.26 
1 1 1 9   17 5  f 200.0800 2.309110  5599.711       129.0800 53.12791      -29.3  5691.015       184.7506 5512.638       180.4200 201.5683 3.280597 198.3883 3.255051 3.179977       4.621436 0.33 
1 1 1 9   17 6  o 122.5771 1.674734  2100.479       57.35428 108.4788      131.3  2104.632       80.47603 2096.193       81.76166 122.6547 2.348397 122.4053 2.390774 0.2493668      3.351235 0.39 
1 1 1 9   17 7  o 160.0928 1.971096  3584.118       88.16380 76.33218      116.2  3549.714       122.5775 3620.991       126.8997 159.2426 2.755122 160.8250 2.824205 -1.582413      3.945482 0.37 
1 1 1 9   17 8  o 187.4565 3.140701  4922.675       164.4894 31.55798      70.7   4682.633       225.7328 5194.438       240.1855 182.5769 4.425253 192.2848 4.470859 -9.707947      6.290584 0.18 
1 1 1 9   17 9  o 84.50214 2.204087  999.6388       51.99200 69.17780      -122.9 0.000000       0.000000 999.6388       51.99200 ?        ?        84.50214 2.204087 ?              ?        0.17 
1 1 1 9   17 10 f 23.15891 2.064919  75.61945       13.22079 16.35778      -76.0  79.13406       15.79105 67.38111       24.17645 23.65540 2.423520 21.54180 4.167685 2.113594       4.821105 0.01 
1 1 1 9   17 11 o 102.7787 1.595314  1476.965       45.80996 58.76352      -39.1  1483.049       62.35617 1469.833       67.52187 102.9516 2.167881 102.4766 2.358355 0.4750671      3.203365 0.17 
1 1 1 9   17 12 o 35.58854 1.752111  177.5675       17.36783 42.92103      -48.4  199.6500       21.06889 130.7437       30.67969 37.72215 2.006316 30.29135 3.701944 7.430799       4.210664 0.04 
1 1 1 9   17 13 o 22.44562 2.437663  71.38525       15.04159 107.4570      149.5  67.65450       15.74098 110.5919       51.02860 21.81693 2.635786 27.33707 6.727529 -5.520142      7.225442 0.06 
1 1 1 9   17 14 o 15.95031 3.253615  37.01415       14.00749 29.53793      164.6  31.52948       15.89448 56.08643       29.63959 14.70119 3.831480 19.57747 5.293065 -4.876270      6.534277 0.01 
1 1 1 9   17 15 o 72.67546 1.575608  738.9022       31.99239 36.11993      -10.5  731.5999       40.92459 750.3775       51.30237 72.25266 2.029318 73.11279 2.515246 -0.8601379     3.231810 0.08 
1 1 1 9   17 16 o 57.06395 1.616536  456.1301       25.74662 41.24334      -113.3 470.4362       32.08542 430.2606       43.14595 57.91288 1.985934 55.26762 2.803362 2.645256       3.435516 0.07 
1 1 1 9   17 17 o 24.33482 2.336081  83.91097       15.68794 22.87201      78.7   75.62634       18.01565 109.9006       31.90901 23.00368 2.865044 27.49596 4.293990 -4.492287      5.162056 0.02 
1 1 1 9   17 18 o 35.83232 1.897742  180.6303       18.93091 26.53101      116.9  190.3372       22.93733 159.8915       33.52697 36.73467 2.245618 33.37723 3.654979 3.357441       4.289717 0.04 
1 1 1 9   17 19 o 14.12996 3.679609  29.48595       14.66732 38.48066      15.0   38.99869       16.19294 -13.98106      34.61409 16.23993 3.657124 11.51113 5.169497 4.728802       6.332319 0.02 
1 1 1 9   17 20 o 46.91375 1.817544  309.7643       23.77790 18.24084      -98.8  317.1139       27.86678 290.0865       45.59797 47.40702 2.109221 44.88277 3.668230 2.524250       4.231397 0.04 
1 1 1 9   17 21 o 19.53827 3.064089  55.70958       16.17665 23.83734      106.0  66.25365       17.21353 -23.98608      47.32419 21.37019 2.962626 12.85066 5.878373 8.519533       6.582736 0.02 
1 1 1 9   17 22 f 15.55780 3.354195  36.19296       14.14999 26.67642      -138.3 32.09851       16.80529 46.16673       26.22874 14.57466 4.004353 17.30815 5.087572 -2.733482      6.474429 0.02 
1 1 1 9   17 23 o 15.96941 2.996413  37.85293       12.87814 15.57505      -101.0 35.59411       15.31196 43.31308       23.80630 15.31600 3.633434 16.69046 4.830320 -1.374454      6.044322 0.01 
1 1 1 9   17 24 o 19.91036 3.113499  58.89312       16.75271 1.986791      19.3   79.90269       23.51661 37.24523       23.87119 22.95968 3.798772 15.48228 4.914191 7.477407       6.211275 0.00 
1 1 1 9   17 25 o 12.07973 3.813639  21.91004       14.39355 37.00243      163.9  28.41663       21.27642 16.41948       19.54475 13.73733 4.655122 11.55878 4.389346 2.178554       6.398165 0.02 
1 1 1 9   17 26 o 37.15479 2.333471  199.5746       24.10068 19.23552      -47.2  226.4928       32.72102 167.6543       35.63173 39.16001 3.013873 33.03428 3.938113 6.125732       4.959049 0.04 
1 1 1 9   17 27 o 28.33264 3.731783  123.5016       28.82273 17.41902      -62.9  123.5016       28.82273 0.000000       0.000000 28.33264 3.731783 ?        ?        ?              ?        0.02 
1 1 1 9   18 0  o 139.4766 1.573442  2719.337       61.31445 111.7108      45.7   2795.984       99.83670 2672.921       77.69275 141.3566 2.527920 138.2528 2.011387 3.103745       3.230489 0.50 
1 1 1 9   18 1  o 199.8357 2.299834  5586.318       128.4045 22.45921      76.5   5718.657       185.3788 5464.269       178.0270 202.0442 3.283998 197.5089 3.226178 4.535294       4.603571 0.16 
1 1 1 9   18 2  o 35.58258 1.740578  177.4339       17.25131 46.74807      -95.0  170.6646       19.05713 208.1595       40.60120 34.88003 1.963481 38.33779 3.842267 -3.457760      4.314890 0.06 
1 1 1 9   18 3  o 165.0343 1.993881  3808.824       91.93571 119.5824      58.3   3912.714       132.8294 3713.290       127.3755 167.1781 2.843834 162.8674 2.799244 4.310638       3.990383 0.57 
1 1 1 9   18 4  o 95.49810 1.682145  1274.999       44.88168 23.61437      -98.5  1290.398       74.23650 1266.129       56.34531 95.96900 2.771602 95.14345 2.119669 0.8255539      3.489237 0.08 
1 1 1 9   18 6  o 162.3426 2.323183  3687.514       105.3723 82.87305      55.5   3723.954       185.4788 3670.148       128.0418 162.8239 4.080443 161.8978 2.830740 0.9261780      4.966197 0.42 
1 1 1 9   18 7  o 98.06797 1.532322  1344.456       41.98441 85.02375      178.2  1348.823       58.22425 1339.726       60.59663 98.19483 2.122289 97.85703 2.216387 0.3377991      3.068629 0.26 
1 1 1 9   18 8  o 126.3813 1.723714  2233.366       60.86377 59.65864      169.5  2216.702       84.08845 2251.702       88.20797 125.8536 2.391443 126.8336 2.489217 -0.9800034     3.451840 0.22 
1 1 1 9   18 9  o 13.16854 3.248284  25.27675       11.87559 45.75066      16.0   22.13610       13.54245 35.73086       24.70762 12.45696 3.654102 15.98890 4.989351 -3.531946      6.184341 0.02 
1 1 1 9   18 10 o 98.60079 1.576443  1359.370       43.42798 40.50009      30.4   1353.738       58.87092 1366.094       64.32356 98.35837 2.142292 98.79098 2.330462 -0.4326096     3.165512 0.12 
1 1 1 9   18 11 o 32.43422 1.934737  147.7000       17.45251 11.57593      -97.0  150.3079       19.87435 138.9130       36.48110 32.69760 2.188131 31.12870 4.310167 1.568893       4.833783 0.01 
1 1 1 9   18 12 o 118.6201 1.993858  1969.154       66.07899 82.38757      88.6   1950.268       76.91119 2022.393       129.1343 118.0108 2.332690 119.8559 3.861345 -1.845093      4.511256 0.27 
1 1 1 9   18 13 o 58.38034 1.568372  477.0442       25.55836 61.62797      -111.9 499.3935       32.48117 440.7094       41.41537 59.70210 1.949909 56.00706 2.654272 3.695030       3.293525 0.10 
1 1 1 9   18 14 o 62.99044 1.585203  555.4537       27.87566 55.50723      -115.3 575.0784       35.56035 524.1719       44.89626 64.05579 1.989407 61.07411 2.637345 2.981674       3.303533 0.11 
1 1 1 9   18 15 o 105.0139 2.038143  1545.221       59.79878 11.95499      -126.1 1594.998       102.8573 1519.807       73.49582 106.3328 3.466875 104.0620 2.527899 2.270821       4.290628 0.04 
1 1 1 9   18 16 o 60.78968 1.813170  518.2750       30.76050 32.70896      -18.4  582.2736       43.73530 455.6244       43.27223 64.33694 2.437514 56.84706 2.732524 7.489880       3.661716 0.07 
1 1 1 9   18 17 o 67.73255 1.576598  642.7336       29.83522 37.52901      150.3  637.8066       37.58724 651.1249       49.05236 67.38424 1.998718 67.95918 2.588186 -0.5749359     3.270104 0.10 
1 1 1 9   18 18 o 65.11691 1.594746  594.4678       29.01324 12.32667      45.0   635.7452       37.40518 532.1298       45.96767 67.24299 1.993212 61.34899 2.688376 5.893997       3.346679 0.04 
1 1 1 9   18 19 o 29.43731 2.015705  122.4669       16.47810 14.29016      -53.7  128.1871       19.30115 107.0895       31.64574 30.06580 2.315560 26.93926 4.352908 3.126532       4.930480 0.02 
1 1 1 9   18 20 o 42.06038 2.096528  250.1374       24.55916 37.46265      -13.5  250.1374       24.55916 0.000000       0.000000 42.06038 2.096528 ?        ?        ?              ?        0.07 
1 1 1 9   18 21 o 31.10597 2.098371  137.4464       18.12960 25.24682      123.9  143.1915       20.33936 115.2325       39.99424 31.69670 2.312656 27.20922 5.451163 4.487480       5.921449 0.04 
1 1 1 9   18 22 o 24.50906 2.229049  85.99944       15.09680 26.48802      -118.0 96.74135       18.17392 62.08588       27.11628 25.91561 2.542711 19.91194 4.906484 6.003674       5.526206 0.03 
1 1 1 9   18 23 o 32.30907 2.167860  149.3033       19.45565 20.94461      118.3  187.9164       27.43061 110.2144       27.59905 36.02061 2.746377 27.09869 3.745346 8.921925       4.644373 0.04 
1 1 1 9   18 24 f 15.29362 3.462671  35.83665       14.45024 13.55449      62.1   20.39581       19.99874 52.70488       20.90267 12.26993 4.482088 18.33087 4.175065 -6.060943      6.125380 0.01 
1 1 1 9   18 25 o 29.76665 2.589425  129.3360       21.32088 20.03256      133.5  155.3939       28.71511 97.31934       31.82938 32.27924 3.227245 24.53362 4.815616 7.745625       5.797005 0.03 
1 1 1 9   18 26 o 17.68388 4.727895  51.54334       23.80961 30.37389      -51.1  51.54334       23.80961 0.000000       0.000000 17.68388 4.727895 ?        ?        ?              ?        0.03 
1 1 1 9   18 27 o 8.497408 3.725014  -0.9698120     16.92198 3.654927      -30.2  -24.53990      22.34185 30.74649       25.91670 7.736998 3.694117 14.09972 5.109459 -6.362724      6.305004 0.00 
1 1 1 9   19 0  o 57.49347 1.821546  462.6769       29.22275 58.65166      3.1    0.000000       0.000000 462.6769       29.22275 ?        ?        57.49347 1.821546 ?              ?        0.13 
1 1 1 9   19 1  o 72.56687 1.184954  735.9354       24.02430 47.42559      87.3   795.0375       40.44740 703.7189       29.86271 75.37429 1.922255 70.95158 1.506456 4.422714       2.442227 0.13 
1 1 1 9   19 2  o 162.8318 1.974625  3708.289       89.83273 61.85402      -24.9  3824.063       130.0796 3602.729       124.2090 165.2527 2.817407 160.4054 2.771554 4.847382       3.952125 0.35 
1 1 1 9   19 3  o 61.26014 1.342092  524.5388       22.97053 32.05066      -129.4 499.3376       31.48860 553.2037       33.58292 59.72439 1.889459 62.86469 1.914288 -3.140301      2.689713 0.07 
1 1 1 9   19 4  o 85.43468 2.039376  1020.972       48.67909 42.80743      -4.4   0.000000       0.000000 1020.972       48.67909 ?        ?        85.43468 2.039376 ?              ?        0.13 
1 1 1 9   19 5  o 115.0590 3.384083  1857.776       108.6676 77.37794      44.4   1857.776       108.6676 0.000000       0.000000 115.0590 3.384083 ?        ?        ?              ?        0.29 
1 1 1 9   19 6  o 110.0569 1.814314  1693.913       55.78793 42.06918      33.2   1666.231       90.76567 1710.720       70.72416 109.0118 2.982949 110.5656 2.289480 -1.553848      3.760280 0.15 
1 1 1 9   19 7  o 107.0986 1.584967  1603.721       47.42582 55.06878      -106.6 1616.416       66.02677 1590.191       68.16481 107.4781 2.198817 106.5952 2.288821 0.8829498      3.173878 0.18 
1 1 1 9   19 8  o 162.7337 2.308415  3706.712       104.9548 38.27996      -102.9 3783.155       178.4644 3666.294       129.7678 164.1066 3.892374 161.7572 2.871392 2.349442       4.836887 0.19 
1 1 1 9   19 9  o 107.5273 1.619901  1616.844       48.66516 54.46804      -44.1  1661.528       67.85901 1569.529       69.82913 108.9526 2.229251 105.8807 2.360527 3.071899       3.246790 0.18 
1 1 1 9   19 10 o 138.1576 1.839266  2670.331       70.99535 32.28743      119.4  2695.904       98.62930 2642.832       102.2751 138.7249 2.544724 137.3340 2.665514 1.390930       3.685185 0.13 
1 1 1 9   19 11 o 114.9109 1.899093  1847.788       60.97031 64.84793      -145.3 1913.878       75.74908 1726.196       102.7452 116.8984 2.319306 110.8203 3.322171 6.078064       4.051666 0.22 
1 1 1 9   19 12 o 129.5112 1.802977  2347.099       65.23915 13.16206      -161.5 2338.918       89.08529 2356.561       95.80493 129.1897 2.468126 129.6456 2.644962 -0.4558563     3.617661 0.05 
1 1 1 9   19 13 o 43.20409 1.706687  261.6241       20.56052 32.21848      88.5   290.5193       25.32932 205.8067       35.20423 45.50434 1.997189 38.11005 3.340049 7.394287       3.891618 0.05 
1 1 1 9   19 14 o 38.02661 2.601385  203.9486       27.47131 28.69768      13.0   232.2220       44.96314 187.1081       34.70130 40.33353 4.044581 36.27612 3.465934 4.057411       5.326475 0.04 
1 1 1 9   19 15 o 63.33947 1.567805  561.7314       27.74453 4.915082      172.5  578.7001       35.32308 534.4034       44.82698 64.21631 1.971138 61.60005 2.610558 2.616261       3.271146 0.01 
1 1 1 9   19 16 o 96.54133 1.642157  1306.104       44.29338 27.81253      -108.5 1325.122       58.84129 1281.235       67.28500 97.12800 2.168338 95.37981 2.527166 1.748192       3.329904 0.11 
1 1 1 9   19 17 o 84.81128 1.843239  1009.654       43.67632 31.72126      64.2   1092.742       66.21152 945.6477       58.11310 87.95190 2.697685 81.86355 2.543900 6.088348       3.707955 0.12 
1 1 1 9   19 18 o 17.53803 2.707950  44.48385       12.84200 17.30665      84.3   48.41474       14.51773 30.34412       27.53430 18.26062 2.945814 15.09996 5.288165 3.160661       6.053306 0.01 
1 1 1 9   19 19 o 28.20897 2.047116  112.7399       16.02415 38.52190      -81.6  114.2679       18.51693 108.1833       31.97679 28.33584 2.360372 26.96768 4.395289 1.368164       4.988980 0.05 
1 1 1 9   19 20 o 41.36765 1.709121  241.3537       19.71097 19.58870      80.7   254.4147       23.85583 213.2523       34.99206 42.39503 2.019852 38.38104 3.295044 4.013988       3.864857 0.04 
1 1 1 9   19 21 f 45.44352 1.671004  291.5763       21.17972 17.02086      66.7   303.0821       26.12955 269.5357       36.16460 46.21758 2.028491 43.17405 3.017116 3.043522       3.635624 0.04 
1 1 1 9   19 22 o 33.18716 1.961674  156.7343       18.10782 7.384529      140.5  154.4852       20.81264 163.7394       36.73117 32.84132 2.282479 32.96448 4.074877 -0.1231575     4.670581 0.01 
1 1 1 9   19 23 o 7.113201 3.233485  -7.129179      14.03409 19.87279      64.2   -6.321173      16.07952 -9.712836      28.75300 7.779538 3.505978 10.27859 4.654881 -2.499055      5.827504 0.01 
1 1 1 9   19 24 o 29.69281 2.165298  126.9650       17.83957 27.78411      -136.4 220.3817       28.51964 66.91914       22.86512 38.89811 2.639888 20.66134 4.105700 18.23676       4.881166 0.05 
1 1 1 9   19 25 o 6.211884 3.042409  -31.68225      17.79320 30.21475      60.4   -31.68225      17.79320 0.000000       0.000000 6.211884 3.042409 ?        ?        ?              ?        0.01 
1 1 1 9   19 26 o 18.58735 3.562048  53.79346       17.82504 9.197527      -104.3 34.73780       22.98622 82.53810       28.23150 14.61117 4.836956 22.40569 4.661843 -7.794518      6.717806 0.01 
1 1 1 9   20 0  o 70.21872 1.194528  689.1248       23.43473 52.74133      -12.6  740.3028       39.68301 661.7188       29.03924 72.72361 1.954845 68.79825 1.510765 3.925362       2.470593 0.15 
1 1 1 9   20 1  o 139.9890 1.753250  2740.461       68.57229 58.51219      -138.2 2910.981       103.4964 2607.033       91.55044 144.1921 2.569052 136.4761 2.401004 7.715942       3.516369 0.32 
1 1 1 9   20 2  o 12.87912 1.703404  23.59793       5.979214 37.95446      5.1    59.38085       13.74694 15.24906       6.640212 20.45026 2.455029 10.23409 2.369148 10.21616       3.411749 0.02 
1 1 1 9   20 3  o 20.47854 1.862610  59.13818       10.54044 68.43961      -87.0  76.38843       15.05685 42.56041       14.76044 23.24394 2.350813 17.15057 3.198036 6.093372       3.969100 0.05 
1 1 1 9   20 4  o 128.6272 2.012011  2314.594       72.30593 22.36980      -163.9 2209.546       123.4894 2369.396       89.19441 125.4378 3.527133 130.0952 2.453948 -4.657455      4.296804 0.10 
1 1 1 9   20 5  o 61.27868 1.374994  524.9313       23.54078 96.48236      66.4   565.9296       33.10769 483.0088       33.47880 63.58081 1.865787 58.72071 2.043762 4.860100       2.767332 0.20 
1 1 1 9   20 6  o 146.0197 1.856490  2982.489       75.73815 101.6651      -107.4 2929.358       104.6225 3040.990       109.7836 144.6228 2.589272 147.3411 2.666876 -2.718369      3.717062 0.45 
1 1 1 9   20 7  o 73.83848 1.635811  762.4567       33.74635 57.63081      135.2  819.0789       53.99862 726.1703       43.22764 76.43198 2.532192 71.99976 2.151330 4.432220       3.322682 0.14 
1 1 1 9   20 8  o 34.39053 1.648387  165.7909       15.79220 44.80061      11.5   174.8812       20.40252 152.2049       24.94240 35.28816 2.078604 32.84178 2.743360 2.446384       3.441892 0.05 
1 1 1 9   20 9  o 91.17420 1.827396  1163.071       46.54954 25.80202      -7.3   1169.820       53.49052 1142.013       94.49197 91.41586 2.094327 90.03928 3.764534 1.376572       4.307890 0.08 
1 1 1 9   20 10 o 132.5229 2.027292  2458.527       75.06164 14.52604      9.6    2505.328       93.15165 2371.872       126.7532 133.7063 2.493605 129.8514 3.497012 3.854965       4.295016 0.06 
1 1 1 9   20 11 o 212.6216 2.472918  6336.966       146.9020 45.63432      171.6  6250.306       202.6541 6432.928       213.2526 210.8261 3.440488 213.8301 3.569560 -3.003952      4.957693 0.30 
1 1 1 9   20 12 o 70.66895 1.685579  698.9354       33.28040 51.83996      -21.0  671.1878       39.12738 771.5269       63.28645 69.19430 2.026132 74.02894 3.066477 -4.834641      3.675390 0.13 
1 1 1 9   20 13 o 92.19979 1.984175  1191.142       51.11176 31.21762      115.5  1229.860       86.46143 1170.343       63.36998 93.37383 3.319540 91.27869 2.487186 2.095131       4.147944 0.10 
1 1 1 9   20 14 o 63.60932 1.558597  566.5491       27.69909 33.13233      -168.4 570.1383       35.09845 560.6228       45.10086 63.73546 1.973421 63.09923 2.563629 0.6362267      3.235210 0.08 
1 1 1 9   20 15 o 53.63856 1.610133  403.5263       24.10225 34.38735      -45.7  422.4272       30.05788 369.4863       40.33783 54.82850 1.965370 51.10651 2.836169 3.721989       3.450584 0.08 
1 1 1 9   20 16 o 58.15970 1.596326  474.6067       25.91455 6.090537      95.6   516.2863       32.93573 406.8656       41.98864 60.59759 1.947896 53.59277 2.814098 7.004822       3.422491 0.02 
1 1 1 9   20 17 o 26.67407 2.035544  100.6725       15.05525 15.78747      87.2   91.73995       17.23817 129.3934       30.91031 25.37887 2.462025 29.84590 3.792391 -4.467030      4.521482 0.02 
1 1 1 9   20 18 o 28.94566 1.967326  118.5342       15.81546 22.46431      -69.3  134.6561       18.59774 76.41739       30.05935 30.81884 2.173844 22.42031 4.932923 8.398529       5.390671 0.03 
1 1 1 9   20 19 o 22.00885 2.502472  69.62196       15.11490 35.69607      68.6   74.86102       17.73466 55.71372       28.89562 22.73992 2.854114 18.97482 5.265419 3.765104       5.989207 0.04 
1 1 1 9   20 20 o 23.98414 2.156135  82.22779       14.29406 15.96775      -111.5 85.53411       16.31661 71.31628       29.64147 24.39307 2.426291 21.32042 5.053699 3.072653       5.605958 0.02 
1 1 1 9   20 21 f 13.20903 3.246724  26.34472       11.89568 5.131646      58.5   33.21907       13.51999 2.781209       25.03111 14.82542 3.343979 10.82996 4.638528 3.995463       5.718229 0.00 
1 1 1 9   20 22 o 8.458669 3.420930  5.408468       12.52529 23.35930      81.4   13.11787       15.01732 -12.21279      22.70391 10.35983 3.866068 8.851917 4.057589 1.507915       5.604507 0.01 
1 1 1 9   20 23 o 24.28132 2.651705  86.43327       17.69699 12.18357      -87.4  102.9339       22.77747 61.30201       28.11007 26.27144 3.167022 19.23983 5.134129 7.031603       6.032355 0.02 
1 1 1 9   20 24 o 20.09766 4.008205  63.74645       21.71671 2.093959      124.4  63.74645       21.71671 0.000000       0.000000 20.09766 4.008205 ?        ?        ?              ?        0.00 
1 1 1 9   20 25 o 22.06822 3.062505  73.50059       18.37409 14.58068      45.5   50.09195       23.69621 108.7968       29.09743 17.31285 4.754312 26.21970 4.106781 -8.906849      6.282446 0.02 
1 1 1 9   20 26 o 25.18206 2.852063  94.77239       19.71316 27.77617      -140.2 110.7447       25.88629 72.72214       30.41538 26.79329 3.544959 20.46286 5.283675 6.330429       6.362700 0.04 
1 1 1 9   21 0  o 59.89844 1.181669  501.4745       19.77525 81.38249      -37.4  532.9164       34.10768 485.5530       24.27106 61.68552 1.981627 58.91248 1.475749 2.773041       2.470766 0.19 
1 1 1 9   21 1  o 21.02159 1.696624  62.20295       9.880062 35.96133      -1.1   0.000000       0.000000 62.20295       9.880062 ?        ?        21.02159 1.696624 ?              ?        0.03 
1 1 1 9   21 2  o 31.75651 1.487373  141.3109       13.15998 82.70401      -117.2 105.3211       34.17247 147.5779       14.25980 26.95826 4.708294 32.44853 1.577652 -5.490269      4.965584 0.10 
1 1 1 9   21 3  o 103.8415 1.357023  1507.461       39.37033 63.38997      45.9   1447.680       61.37478 1549.260       51.32060 101.7036 2.159947 105.2456 1.745327 -3.542084      2.776965 0.24 
1 1 1 9   21 4  f 15.42541 2.400235  34.10655       10.00797 11.36835      -39.6  38.87915       14.28760 29.50914       14.02291 16.36366 3.239808 14.21951 3.542818 2.144150       4.800824 0.01 
1 1 1 9   21 5  o 94.26604 1.504921  1242.549       39.63508 50.91351      -128.7 1264.585       55.41869 1219.475       56.70850 95.05566 2.086736 93.33735 2.174613 1.718307       3.013869 0.17 
1 1 1 9   21 7  o 159.1757 2.271843  3548.242       101.0336 29.76308      -50.8  3384.024       162.2345 3652.281       129.1311 155.1189 3.743412 161.3745 2.864081 -6.255615      4.713395 0.16 
1 1 1 9   21 8  o 48.30783 4.465999  332.1003       59.59422 49.34444      74.7   0.000000       0.000000 332.1003       59.59422 ?        ?        48.30783 4.465999 ?              ?        0.08 
1 1 1 9   21 9  o 68.95061 1.692093  665.1875       32.59667 19.40523      173.6  708.5061       50.00151 633.1706       42.98689 71.04739 2.522982 67.18759 2.293365 3.859802       3.409540 0.04 
1 1 1 9   21 10 o 110.9098 1.671209  1721.348       51.78593 49.59886      160.4  1765.704       71.51188 1672.440       75.09193 112.2466 2.280312 109.2132 2.460977 3.033394       3.355031 0.19 
1 1 1 9   21 11 o 48.79076 1.617550  333.5239       22.01939 54.25185      111.0  377.4388       28.32767 266.4834       35.00045 51.87317 1.958112 43.45324 2.899565 8.419937       3.498811 0.10 
1 1 1 9   21 12 o 48.81776 2.181200  334.8954       29.67468 4.486225      -49.0  355.7808       49.07244 322.8554       37.25895 50.08666 3.529346 47.83810 2.799939 2.248562       4.505102 0.01 
1 1 1 9   21 13 o 74.40572 1.565446  775.3157       32.54283 48.54752      -8.5   819.6287       43.01557 716.0096       49.76332 76.41341 2.016624 71.32238 2.501183 5.091034       3.212894 0.15 
1 1 1 9   21 14 o 61.77851 1.685332  535.4553       29.06216 20.57777      18.9   574.4202       34.70588 444.0099       53.16761 63.94351 1.944916 55.86743 3.422686 8.076084       3.936684 0.06 
1 1 1 9   21 15 o 76.78112 1.561181  826.5378       33.49026 26.23756      -151.6 824.3427       42.93811 829.9474       53.51402 76.56252 2.009053 76.68288 2.501150 -0.1203690     3.208122 0.10 
1 1 1 9   21 16 o 47.44965 1.814457  316.8033       24.00986 21.52221      104.7  324.2264       26.08182 275.5726       61.46867 47.97652 1.949863 43.12751 5.206638 4.849014       5.559770 0.05 
1 1 1 9   21 17 o 14.98865 3.026288  33.09311       12.23601 9.206306      -34.9  38.14459       13.60952 11.78822       27.94944 16.09378 3.139511 12.59917 5.104857 3.494612       5.993003 0.01 
1 1 1 9   21 18 o 8.383750 3.218277  6.993521       10.58068 38.26059      -18.2  4.280581       11.54443 21.23694       26.45206 8.100184 3.281248 13.49591 5.110671 -5.395725      6.073347 0.02 
1 1 1 9   21 19 o 9.904130 4.127481  4.673187       18.94998 18.09924      174.8  9.340441       27.40331 0.3958767      26.23359 12.04461 4.986614 10.88578 4.706325 1.158832       6.856808 0.01 
1 1 1 9   21 20 o 18.52524 2.854131  50.49306       14.29860 22.79630      -99.5  45.08849       16.50694 66.73562       28.61627 17.26651 3.540717 20.49245 5.034897 -3.225935      6.155231 0.03 
1 1 1 9   21 21 o 13.55236 3.209444  27.89860       11.96350 24.29783      2.6    39.47209       13.73252 -8.541779      24.36742 16.19157 3.149051 9.526811 4.302616 6.664758       5.331888 0.02 
1 1 1 9   21 22 o 7.399447 3.213836  -0.6893701     12.34808 15.47132      173.6  13.27446       15.59434 -24.16175      20.21823 10.41355 3.928364 7.317765 3.499459 3.095784       5.261014 0.01 
1 1 1 9   21 23 f 40.94701 2.228406  242.1605       25.39730 9.561199      -33.2  373.3503       34.51122 87.17872       37.51033 50.70366 2.443377 22.22111 5.931264 28.48254       6.414825 0.03 
1 1 1 9   21 24 o 25.92756 2.637996  99.26824       18.84355 10.60186      35.8   109.7707       24.11100 82.78636       30.20459 26.90061 3.275504 22.18698 4.993544 4.713629       5.971968 0.02 
1 1 1 9   21 25 o 12.21238 4.035806  23.21345       16.00445 6.099751      -18.4  41.84196       19.97938 -10.14634      26.73650 15.91333 4.363783 9.587863 4.398013 6.325467       6.195572 0.00 
1 1 1 9   22 0  o 85.02271 1.391697  1010.729       33.05905 67.04484      -174.3 1031.731       50.57828 995.0648       43.68143 85.85233 2.108634 84.33241 1.853922 1.519928       2.807733 0.22 
1 1 1 9   22 1  o 46.23433 1.354551  299.1223       17.47842 52.53926      -20.1  268.8886       42.60117 305.2415       19.16579 43.60817 3.526638 46.69823 1.470812 -3.090057      3.821055 0.10 
1 1 1 9   22 2  o 72.94416 1.231364  743.8213       25.09504 50.95926      -126.9 717.6766       40.69587 759.8629       31.87730 71.57806 2.037049 73.71145 1.547875 -2.133392      2.558415 0.15 
1 1 1 9   22 3  f 88.23071 1.284567  1088.330       31.66557 44.18608      174.5  1276.608       55.61525 998.0158       38.51872 95.49720 2.084455 84.47023 1.632140 11.02697       2.647420 0.15 
1 1 1 9   22 4  o 85.87412 1.849739  1031.902       44.37962 20.50650      -46.2  0.000000       0.000000 1031.902       44.37962 ?        ?        85.87412 1.849739 ?              ?        0.07 
1 1 1 9   22 5  o 67.35283 1.427535  634.3798       26.86292 43.27261      -3.8   630.9626       36.68840 638.3289       39.44054 67.11165 1.958777 67.48904 2.094232 -0.3773880     2.867510 0.11 
1 1 1 9   22 6  o 33.74276 1.644387  159.6650       15.45559 26.32176      145.0  154.8639       20.32570 166.2464       23.79764 33.17865 2.205199 34.34905 2.496800 -1.170403      3.331203 0.03 
1 1 1 9   22 7  o 127.2913 1.742520  2267.483       61.97085 113.1651      34.9   2310.052       87.04228 2223.726       88.25024 128.3744 2.426839 125.9383 2.508114 2.436119       3.490012 0.46 
1 1 1 9   22 8  o 112.5936 1.675741  1774.013       52.71464 38.36119      -114.9 1883.589       74.99058 1666.976       74.11662 115.9281 2.315300 109.0400 2.432870 6.888054       3.358493 0.16 
1 1 1 9   22 9  o 46.85929 1.566189  307.6028       20.47576 69.26953      -133.8 317.3677       26.21830 292.3346       32.78396 47.55904 1.977466 45.56816 2.585681 1.990883       3.255168 0.13 
1 1 1 9   22 10 f 65.93931 2.391541  610.8950       43.98586 55.29687      37.4   0.000000       0.000000 610.8950       43.98586 ?        ?        65.93931 2.391541 ?              ?        0.14 
1 1 1 9   22 11 o 32.72839 1.858092  150.5891       16.92057 52.88341      -29.5  167.3422       20.92363 118.9276       28.76447 34.46687 2.184057 28.77807 3.660238 5.688793       4.262328 0.07 
1 1 1 9   22 12 o 46.92534 1.623725  308.8767       21.25573 34.51894      -102.9 324.1604       26.51577 281.3963       35.55507 48.02625 1.980375 44.58776 2.869371 3.438488       3.486427 0.07 
1 1 1 9   22 13 f 64.95200 1.545097  591.2318       28.03877 50.32212      5.6    592.8481       35.69658 588.6283       45.30467 64.94647 1.969529 64.59088 2.515312 0.3555908      3.194658 0.16 
1 1 1 9   22 14 o 35.11826 1.804684  173.6174       17.64761 11.34804      142.4  174.4965       20.77665 171.3404       33.43897 35.15536 2.125232 34.51970 3.516205 0.6356583      4.108565 0.02 
1 1 1 9   22 15 o 26.52456 2.303809  99.97133       16.90367 35.01737      -177.4 99.97133       16.90367 0.000000       0.000000 26.52456 2.303809 ?        ?        ?              ?        0.05 
1 1 1 9   22 16 o 50.44051 1.602885  357.7876       22.56010 5.284302      -63.6  393.8415       28.09013 292.2750       37.86522 52.85218 1.905423 45.19511 3.015996 7.657070       3.567473 0.01 
1 1 1 9   22 17 o 21.54807 2.228107  66.40490       13.22063 10.44991      -16.1  65.13039       14.86110 71.24055       28.94727 21.26140 2.552767 21.50021 4.925007 -0.2388077     5.547280 0.01 
1 1 1 9   22 18 o 35.34156 2.440192  178.7556       23.94673 32.37553      -167.4 205.2949       37.05523 159.7235       31.37960 37.38598 3.591697 33.00217 3.454365 4.383808       4.983264 0.07 
1 1 1 9   22 19 o 25.29511 2.135400  91.61539       14.95047 16.22060      -34.0  104.9418       17.08129 47.97438       30.91092 27.03890 2.282400 17.41554 5.598979 9.623352       6.046314 0.03 
1 1 1 9   22 20 o 5.979096 2.737852  -6.492280      10.30045 6.004652      -116.8 -5.245377      11.27144 -12.80834      25.36798 6.472548 2.924461 9.380527 4.295837 -2.907979      5.196796 0.00 
1 1 1 9   22 21 o 9.854597 3.540446  12.87327       12.41097 11.53704      -29.0  16.13713       14.64863 4.570406       23.36390 10.82930 3.851391 10.53451 4.495893 0.2947903      5.919988 0.01 
1 1 1 9   22 22 o 22.30335 2.757085  73.73171       16.81489 13.75858      -45.1  72.32110       20.01607 77.11449       30.99640 21.77277 3.401654 21.36279 5.234910 0.4099751      6.243039 0.02 
1 1 1 9   22 23 o 25.43309 2.473984  95.03554       17.35762 12.66236      167.9  116.6075       21.95417 59.06764       28.34849 27.97987 2.848068 18.47932 5.246864 9.500544       5.970015 0.02 
1 1 1 9   22 24 o 38.13907 2.145004  211.0466       22.76435 26.18955      41.7   253.9928       30.17570 154.3245       34.67940 41.48154 2.617043 31.11839 4.087549 10.36314       4.853552 0.06 
1 1 1 9   23 0  o 93.67532 1.474075  1227.286       38.57942 119.5460      -135.1 1549.356       94.05238 1162.134       42.30201 104.9706 3.210718 91.14037 1.661267 13.83022       3.615040 0.44 
1 1 1 9   23 1  o 122.1430 1.497203  2086.672       51.09285 15.19408      40.5   2149.704       84.63251 2050.526       64.08959 123.8466 2.445920 121.0355 1.895239 2.811127       3.094261 0.08 
1 1 1 9   23 2  f 88.16098 1.297042  1086.784       31.94782 57.12434      142.2  1260.876       56.44759 1004.736       38.75171 94.88427 2.129317 84.74412 1.636705 10.14015       2.685665 0.20 
1 1 1 9   23 3  o 93.50458 1.341517  1222.643       35.04612 7.050791      -120.4 1209.899       56.30945 1230.701       44.77525 92.93784 2.168592 93.78175 1.708869 -0.8439026     2.760983 0.03 
1 1 1 9   23 4  o 85.84525 1.295948  1030.516       31.08241 43.46827      -21.3  973.3086       48.79305 1069.586       40.32263 83.33372 2.097353 87.42977 1.650740 -4.096054      2.669051 0.15 
1 1 1 9   23 5  o 119.6193 2.347004  2005.786       78.43791 57.46286      80.7   2005.786       78.43791 0.000000       0.000000 119.6193 2.347004 ?        ?        ?              ?        0.26 
1 1 1 9   23 6  o 6.272316 2.814651  -4.855489      10.23960 29.63109      -98.7  1.008975       13.88555 -11.84607      15.16022 8.313183 3.503239 7.127900 3.284955 1.185283       4.802459 0.01 
1 1 1 9   23 7  o 59.89260 1.470396  501.8782       24.60471 41.41877      -158.7 492.4319       32.57182 514.4321       37.54921 59.25746 1.970119 60.53653 2.223879 -1.279064      2.971028 0.10 
1 1 1 9   23 8  o 56.88410 2.715436  455.6592       43.03139 40.51210      -155.9 0.000000       0.000000 455.6592       43.03139 ?        ?        56.88410 2.715436 ?              ?        0.10 
1 1 1 9   23 9  o 49.23764 2.049279  340.5202       28.12929 55.39708      15.8   356.1628       49.38089 333.0061       34.22492 50.09053 3.551550 48.62114 2.528138 1.469391       4.359472 0.12 
1 1 1 9   23 10 o 103.0447 2.204313  1490.859       63.46139 53.66190      14.7   1490.859       63.46139 0.000000       0.000000 103.0447 2.204313 ?        ?        ?              ?        0.24 
1 1 1 9   23 11 o 24.31477 2.132355  83.68540       14.33925 15.21697      144.9  97.34894       17.19131 52.44433       25.99503 26.20083 2.374205 18.75284 4.906058 7.447987       5.450344 0.02 
1 1 1 9   23 12 o 18.00313 2.949949  47.00186       14.32449 22.51035      -116.7 45.29856       17.03390 51.11547       26.47154 17.53482 3.597712 18.47934 5.004764 -0.9445210     6.163700 0.02 
1 1 1 9   23 13 o 53.76282 1.572876  405.8196       23.60045 31.86077      -93.2  417.6631       29.71358 385.5795       38.84388 54.46811 1.955723 52.15505 2.674658 2.313061       3.313404 0.10 
1 1 1 9   23 14 o 39.83456 1.886559  223.7165       20.93656 22.65851      124.7  223.5273       22.27000 225.1560       61.42773 39.79319 2.009596 38.49369 5.899434 1.299503       6.232319 0.05 
1 1 1 9   23 15 o 47.89411 1.614451  322.7470       21.57230 13.12772      85.0   365.4569       26.94405 246.4833       36.00455 50.89983 1.898004 41.42278 3.134311 9.477043       3.664195 0.04 
1 1 1 9   23 16 o 17.91450 2.533864  46.49675       12.32872 12.61591      -169.3 43.49808       13.85447 57.90604       27.02430 17.19882 2.991822 19.33302 4.974511 -2.134197      5.804891 0.01 
1 1 1 9   23 17 o 25.34000 3.479746  94.95580       23.98579 17.47146      120.6  84.04678       30.91595 111.4513       38.01649 23.20806 4.920826 26.61598 5.298666 -3.407927      7.231210 0.03 
1 1 1 9   23 18 o 29.15907 1.935234  121.1193       15.67666 29.39653      -81.0  119.6688       18.05939 125.5540       31.57707 28.88359 2.255781 28.80469 4.034176 0.7890892E-01  4.622026 0.06 
1 1 1 9   23 19 o 13.05244 3.220838  25.91687       11.67253 10.25494      10.5   27.71305       13.14866 19.23754       25.35556 13.45174 3.474339 12.73863 4.957104 0.7131119      6.053421 0.01 
1 1 1 9   23 20 o 14.66615 3.058834  32.66841       12.12748 20.95295      150.8  38.54523       13.90749 14.01741       24.77587 15.89408 3.241834 11.86127 4.806151 4.032810       5.797291 0.02 
1 1 1 9   23 21 o 12.82785 3.643801  25.71301       13.66928 22.24037      -51.4  27.49997       15.39152 19.04182       29.73903 13.21982 3.900328 12.93383 5.256456 0.2859879      6.545448 0.02 
1 1 1 9   23 22 o 12.86527 3.579367  26.11067       13.33399 10.16740      110.8  20.47220       15.79973 40.06593       24.85639 11.66317 4.010139 15.43198 5.025704 -3.768805      6.429535 0.01 
1 1 1 9   23 23 o 10.03115 4.451203  -0.4969091     24.86749 11.15871      -148.6 0.000000       0.000000 -0.4969091     24.86749 ?        ?        10.03115 4.451203 ?              ?        0.01 
1 1 1 9   23 24 o 9.882968 4.437485  -2.820657      25.49209 4.242821      37.9   0.000000       0.000000 -2.820657      25.49209 ?        ?        9.882968 4.437485 ?              ?        0.00 
1 1 1 9   24 0  o 28.85580 1.490824  116.8015       11.97830 37.68907      12.5   147.6168       28.42830 110.1497       13.20800 32.24136 3.198027 28.00212 1.696198 4.239239       3.620009 0.05 
1 1 1 9   24 1  o 67.81768 1.274521  643.2053       24.14909 24.33341      -124.0 752.1017       45.34349 600.0876       28.53224 73.21832 2.219146 65.48708 1.559443 7.731247       2.712281 0.07 
1 1 1 9   24 2  f 24.59307 1.656208  85.03174       11.31354 46.48813      164.4  34.96698       36.50401 90.35166       11.89946 16.89774 6.071776 25.35092 1.689698 -8.453180      6.302503 0.05 
1 1 1 9   24 3  o 82.78426 1.288114  958.4746       29.79291 42.87883      61.4   1055.246       51.71174 910.3935       36.45040 86.77526 2.132958 80.65414 1.617576 6.121117       2.676950 0.15 
1 1 1 9   24 4  f 94.63823 1.901417  1254.452       50.27531 47.94593      -22.6  1371.445       61.34038 1015.016       87.75288 98.90591 2.219798 84.73735 3.715633 14.16856       4.328213 0.19 
1 1 1 9   24 5  o 41.04176 1.347054  235.8931       15.42528 56.45915      -100.9 202.8123       32.10344 245.8229       17.58865 37.84304 3.062515 41.88483 1.505469 -4.041794      3.412540 0.11 
1 1 1 9   24 6  o 66.05853 1.251655  610.3954       23.10067 49.27255      151.3  615.6594       37.49594 607.1752       29.32747 66.24112 2.028419 65.85709 1.593901 0.3840332      2.579730 0.15 
1 1 1 9   24 7  o 62.14746 1.288092  540.3769       22.36564 70.40957      -58.7  551.2385       34.42905 532.4468       29.41828 62.67396 1.968639 61.63008 1.710148 1.043880       2.607709 0.20 
1 1 1 9   24 8  o 37.70006 2.149203  200.1548       22.54381 32.70041      19.6   270.7983       42.28706 172.1052       26.64615 43.61221 3.499830 34.85365 2.758861 8.758553       4.456470 0.06 
1 1 1 9   24 9  o 20.39433 2.238136  59.14636       12.54355 41.67850      94.7   57.79784       15.26412 61.95097       22.01304 20.05740 2.800081 20.52851 3.981769 -0.4711037     4.867744 0.04 
1 1 1 9   24 10 o 42.66562 1.597771  255.5795       19.01233 54.21692      -123.6 272.7012       24.19959 227.9687       30.73074 44.01659 1.972812 40.08640 2.760739 3.930191       3.393180 0.13 
1 1 1 9   24 11 f 62.45705 1.520548  546.9994       26.53337 31.79302      -118.3 588.5736       34.54724 487.2047       41.43169 64.68808 1.913621 58.69554 2.532444 5.992538       3.174148 0.11 
1 1 1 9   24 12 o 42.13957 1.593987  249.5961       18.73277 34.40891      143.4  265.3296       23.21910 220.2612       31.70489 43.39007 1.920087 39.29502 2.908489 4.095043       3.485118 0.09 
1 1 1 9   24 13 o 11.39190 3.418781  18.80930       11.74651 27.85815      -147.0 23.97373       13.14868 -1.604534      26.14165 12.73912 3.558165 10.80894 4.685540 1.930176       5.883437 0.02 
1 1 1 9   24 14 o 20.05593 2.684449  58.16875       14.66471 24.81647      41.2   56.60410       17.45589 61.92189       27.03522 19.61496 3.302446 20.08316 4.869241 -0.4681931     5.883507 0.03 
1 1 1 9   24 15 o 14.92869 3.080771  33.12743       12.42333 32.89262      129.9  23.95962       14.06247 65.71973       26.51466 12.69757 3.723300 20.63997 4.703159 -7.942392      5.998556 0.03 
1 1 1 9   24 16 o 21.95050 3.495376  71.80024       20.71808 9.810222      -52.3  67.03117       28.89548 76.84589       29.72157 20.58345 5.060686 22.11675 4.935298 -1.533304      7.068784 0.02 
1 1 1 9   24 17 o 21.61173 2.400303  67.63196       14.24910 9.014627      -61.4  80.86920       16.17546 21.77424       30.10676 23.62479 2.487937 13.68909 5.379695 9.935694       5.927136 0.01 
1 1 1 9   24 18 o 13.13246 3.265982  26.32121       11.93304 4.321566      -7.3   36.02894       12.89944 -31.28121      31.42189 15.44947 3.096396 9.328252 4.433276 6.121222       5.407551 0.00 
1 1 1 9   24 19 o 17.72988 2.568545  46.43308       12.35326 8.995508      -95.6  38.71433       14.02588 73.12949       26.08453 15.90537 3.265724 21.32843 4.518091 -5.423062      5.574773 0.01 
1 1 1 9   24 20 o 17.61392 3.139202  47.31142       14.88193 11.60197      -31.2  68.59715       17.20354 -15.97481      29.66390 21.37467 2.960123 9.773538 4.535987 11.60113       5.416410 0.01 
1 1 1 9   24 21 o 9.096479 3.344583  10.76416       11.16419 24.13737      154.4  5.198258       14.16817 19.88044       18.13238 8.654802 3.584614 11.71383 4.269537 -3.059025      5.574801 0.02 
1 1 1 9   24 22 o 8.585521 3.990707  -13.39669      23.09597 11.19570      88.0   0.000000       0.000000 -13.39669      23.09597 ?        ?        8.585521 3.990707 ?              ?        0.01 
1 1 1 9   24 23 o 23.00449 4.621610  89.47038       28.67204 8.180725      -83.3  0.000000       0.000000 89.47038       28.67204 ?        ?        23.00449 4.621610 ?              ?        0.01 
1 1 1 9   25 0  o 57.04579 1.323130  455.2488       21.08808 45.28167      162.2  490.4248       42.09337 443.4619       24.36641 59.03890 2.557975 56.26615 1.551488 2.772755       2.991714 0.13 
1 1 1 9   25 1  o 30.70026 1.502522  132.2267       12.84851 3.014484      -133.1 99.48402       30.08217 139.5326       14.20984 26.16644 4.261355 31.52851 1.618567 -5.362070      4.558389 0.00 
1 1 1 9   25 2  o 22.08499 4.028357  71.16574       23.94070 29.07763      33.4   83.75235       27.38404 30.34545       49.31525 23.95791 4.246529 17.75324 6.911900 6.204668       8.112174 0.03 
1 1 1 9   25 3  o 56.23380 1.288128  442.4134       20.23798 13.22979      -88.0  511.5535       39.77003 418.2527       23.50956 60.31564 2.364599 54.63743 1.541622 5.678211       2.822751 0.04 
1 1 1 9   25 4  o 21.95283 1.705886  67.91363       10.38082 49.11090      -100.8 67.73777       33.43115 67.93240       10.92063 21.31695 5.557232 21.94542 1.796839 -0.6284733     5.840502 0.05 
1 1 1 9   25 5  o 100.0118 1.387566  1400.058       38.77178 28.68961      70.8   1515.131       65.68641 1338.530       48.03146 103.8696 2.263478 97.73062 1.759075 6.138954       2.866649 0.14 
1 1 1 9   25 6  o 47.16838 1.406439  311.7798       18.51388 48.85898      -129.6 318.3503       45.23220 310.4575       20.29149 47.29707 3.446622 47.05283 1.545636 0.2442474      3.777326 0.12 
1 1 1 9   25 7  o 52.78128 1.262277  389.9667       18.61425 46.94533      82.1   451.2323       30.59469 353.9594       23.45488 56.66564 1.935322 50.21909 1.674021 6.446548       2.558871 0.14 
1 1 1 9   25 8  o 29.31274 1.362837  120.6174       11.13066 15.75539      82.7   117.1669       19.48500 122.2888       13.56105 28.73251 2.450627 29.48208 1.652978 -0.7495708     2.955995 0.03 
1 1 1 9   25 9  o 13.26171 3.235184  25.97473       11.87864 36.49482      -91.3  29.42298       14.06382 17.39182       22.18816 14.09560 3.568371 12.49540 4.691848 1.600199       5.894634 0.03 
1 1 1 9   25 10 o 40.19073 1.577001  227.0418       17.67360 5.428124      180.0  221.7181       21.90852 236.9618       29.90650 39.64491 1.984255 40.83995 2.635079 -1.195045      3.298623 0.01 
1 1 1 9   25 11 o 26.73581 2.146817  101.4474       15.90143 5.994949      20.9   103.2420       16.50485 78.24123       59.35068 26.96010 2.210582 22.64417 7.772738 4.315933       8.080973 0.01 
1 1 1 9   25 12 o 18.56859 2.427715  49.63754       12.29335 35.06077      110.2  55.03393       14.18611 33.36552       24.63383 19.51012 2.672689 15.20489 5.006192 4.305230       5.674965 0.04 
1 1 1 9   25 13 o 12.16335 3.191780  22.02626       10.98076 16.28562      155.9  25.43879       12.27507 8.356165       24.56807 13.04616 3.350427 11.51645 4.740178 1.529714       5.804709 0.01 
1 1 1 9   25 14 o 40.83862 1.665145  235.4997       18.95929 29.17890      -55.3  279.0894       23.52171 154.6576       32.03286 44.39330 1.900847 32.41356 3.597715 11.97974       4.069002 0.08 
1 1 1 9   25 15 o 20.85872 2.588024  63.25721       14.75893 7.678453      91.0   53.77772       17.01042 92.12526       29.68459 18.96490 3.331886 24.40599 4.519764 -5.441090      5.615134 0.01 
1 1 1 9   25 16 o 33.87877 1.817457  163.2380       17.13997 11.98060      -142.2 169.0209       20.01188 147.3154       33.20645 34.37655 2.093528 31.20716 3.892956 3.169394       4.420177 0.03 
1 1 1 9   25 17 o 17.01665 2.787131  43.06078       12.79248 36.46203      -4.5   51.96161       14.69836 15.25997       25.97659 18.68057 2.911072 12.23053 4.933619 6.450038       5.728432 0.05 
1 1 1 9   25 18 o 17.97915 2.521460  47.71616       12.31811 33.86960      140.4  55.41219       14.33314 25.97140       24.09269 19.31309 2.732543 13.35654 4.912874 5.956551       5.621666 0.05 
1 1 1 9   25 19 o 16.39848 2.955251  40.86631       13.04173 19.22908      -105.5 40.46696       16.33483 41.56844       21.65944 15.97751 3.727776 15.83436 4.614643 0.1431494      5.932220 0.02 
1 1 1 9   25 20 o 6.833608 3.028732  -2.299054      11.47946 5.621648      76.3   -1.476023      12.96216 -5.291834      24.71761 7.373538 3.245325 9.583218 4.330254 -2.209680      5.411398 0.00 
1 1 1 9   25 21 o 8.824901 4.087788  -12.06943      23.91562 15.34553      128.4  0.000000       0.000000 -12.06943      23.91562 ?        ?        8.824901 4.087788 ?              ?        0.01 
1 1 1 9   25 22 o 9.530081 4.291458  -3.042184      24.03665 15.00219      0.2    0.000000       0.000000 -3.042184      24.03665 ?        ?        9.530081 4.291458 ?              ?        0.01 
1 1 1 9   26 0  o 87.29981 1.379173  1066.851       33.63898 23.16210      -173.8 1177.294       62.98320 1022.773       39.78944 91.46760 2.466853 85.43676 1.666911 6.030838       2.977239 0.11 
1 1 1 9   26 1  o 70.51118 2.055607  698.3976       40.45247 21.11562      6.0    754.1418       50.19176 595.0687       68.33505 73.18764 2.458106 64.64184 3.800488 8.545799       4.526146 0.08 
1 1 1 9   26 2  f 37.54121 1.396804  197.5955       14.62503 28.80899      55.7   222.4019       32.84735 191.4619       16.33333 39.58585 2.992107 36.93349 1.586564 2.652363       3.386722 0.06 
1 1 1 9   26 3  o 53.94394 1.317795  407.3755       19.86101 10.40013      6.4    381.5957       37.97626 417.0812       23.30169 51.98053 2.623416 54.54115 1.530671 -2.560627      3.037312 0.03 
1 1 1 9   26 4  o 26.16575 1.551411  96.28102       11.29060 55.47820      -151.8 201.8574       46.32261 89.61274       11.64171 37.25358 4.544502 25.22743 1.660946 12.02615       4.838517 0.08 
1 1 1 9   26 5  o 23.36189 1.645286  76.91594       10.67024 7.947111      -171.2 0.000000       0.000000 76.91594       10.67024 ?        ?        23.36189 1.645286 ?              ?        0.01 
1 1 1 9   26 6  f 38.67289 1.558972  210.0835       16.80989 43.98721      42.6   0.000000       0.000000 210.0835       16.80989 ?        ?        38.67289 1.558972 ?              ?        0.11 
1 1 1 9   26 7  o 47.87939 1.309775  321.4590       17.50443 8.221473      -79.4  320.5602       29.21698 321.9623       21.86250 47.64847 2.200645 47.86602 1.637199 -0.2175522     2.742856 0.03 
1 1 1 9   26 8  o 24.49603 1.457665  84.46812       9.931065 30.75868      -136.5 106.2284       19.62695 76.97964       11.51376 27.27533 2.607257 23.33569 1.779398 3.939646       3.156588 0.05 
1 1 1 9   26 9  o 32.71394 1.315950  150.3037       12.00317 17.90436      161.0  149.9718       20.22712 150.4842       14.91275 32.51406 2.240345 32.68582 1.638227 -0.1717529     2.775416 0.04 
1 1 1 9   26 10 o 84.79395 2.066825  1014.795       48.96429 33.06346      44.7   1014.795       48.96429 0.000000       0.000000 84.79395 2.066825 ?        ?        ?              ?        0.20 
1 1 1 9   26 11 o 66.78798 1.950637  630.1190       36.35967 41.05705      -175.9 630.1190       36.35967 0.000000       0.000000 66.78798 1.950637 ?        ?        ?              ?        0.19 
1 1 1 9   26 12 o 45.94589 1.540698  297.4638       19.74969 31.29794      82.7   315.7467       24.88839 266.3746       32.45473 47.23671 1.889660 43.08514 2.709848 4.151573       3.303648 0.11 
1 1 1 9   26 13 o 26.40141 2.771440  101.1283       20.13855 25.17333      -43.8  115.5381       30.40564 89.86693       26.87961 27.69526 4.049161 24.34789 4.096704 3.347378       5.760095 0.05 
1 1 1 9   26 14 o 33.01006 1.792520  154.7953       16.46981 13.14610      -133.4 164.2459       19.13678 127.7999       32.34324 33.92769 2.028105 28.97174 4.111044 4.955954       4.584092 0.03 
1 1 1 9   26 15 o 8.073277 3.153454  6.317626       10.29194 17.17947      28.7   8.927204       11.12430 -9.188743      27.11707 8.811460 3.319242 9.990209 4.522773 -1.178748      5.610066 0.01 
1 1 1 9   26 16 o 17.91306 2.584014  47.35826       12.55883 6.640694      -86.7  60.88184       14.32869 2.535377       26.08619 20.35213 2.577641 10.78146 4.677063 9.570666       5.340333 0.01 
1 1 1 9   26 17 o 29.20074 2.183650  123.4696       17.68607 5.470183      -44.4  164.4842       23.21676 66.75862       27.30024 33.55199 2.494543 19.97658 4.923507 13.57541       5.519390 0.01 
1 1 1 9   26 18 f 23.34243 2.054548  79.05745       13.26244 10.84124      154.9  97.90139       16.27681 41.83350       22.87676 25.88999 2.273284 15.76091 4.780078 10.12908       5.293105 0.02 
1 1 1 9   26 19 o 11.96554 3.378475  22.57213       11.78700 15.22143      128.1  23.16490       15.00893 21.61823       19.03970 12.10329 3.902417 12.00987 4.375416 0.9342861E-01  5.862860 0.02 
1 1 1 9   26 20 o 11.85917 4.818733  17.44338       24.98641 10.26731      -104.1 0.000000       0.000000 17.44338       24.98641 ?        ?        11.85917 4.818733 ?              ?        0.01 
1 1 1 9   26 21 o 14.81867 5.133490  39.16836       25.90951 12.62593      10.6   0.000000       0.000000 39.16836       25.90951 ?        ?        14.81867 5.133490 ?              ?        0.01 
1 1 1 9   27 0  o 49.10298 1.469329  338.2314       20.13487 43.86557      71.2   372.3954       43.20319 328.7519       22.75748 51.18548 3.034673 48.37719 1.686310 2.808289       3.471726 0.14 
1 1 1 9   27 1  o 10.82522 2.734074  17.20139       8.269938 29.66217      -86.3  -6.708263      25.01699 20.13475       8.762565 10.14119 4.484061 11.70655 2.729587 -1.565365      5.249519 0.02 
1 1 1 9   27 2  o 50.21571 1.405384  353.6842       19.69781 12.07601      27.3   387.5619       39.02726 342.1042       22.81732 52.29549 2.680056 49.34709 1.657330 2.948402       3.151102 0.04 
1 1 1 9   27 3  o 61.62358 1.377180  532.2659       23.71092 21.90618      168.8  575.0167       54.02968 522.0687       26.38768 63.56726 3.051111 60.98384 1.549986 2.583416       3.422241 0.10 
1 1 1 9   27 4  o 13.68212 1.996068  26.88801       7.405601 48.08697      128.0  47.47861       24.62761 24.84106       7.764981 17.75132 4.835587 13.10257 2.198987 4.648750       5.312104 0.05 
1 1 1 9   27 5  o 72.81107 1.302661  743.1127       26.49961 54.93086      -39.0  807.0585       47.36095 713.9695       31.97293 75.59422 2.244928 71.30632 1.604884 4.287895       2.759593 0.29 
1 1 1 9   27 6  o 60.54835 1.285788  513.9753       21.75117 13.98718      137.2  512.6573       38.28423 514.6035       26.43152 60.19840 2.280395 60.51344 1.564675 -0.3150330     2.765575 0.06 
1 1 1 9   27 7  o 58.27673 1.383627  476.5631       22.52813 29.42346      97.3   454.3224       48.02679 482.8372       25.50858 56.33320 3.062987 58.60332 1.559335 -2.270119      3.437064 0.13 
1 1 1 9   27 8  o 20.76910 1.592640  60.99806       9.171068 7.732439      -93.2  38.09179       19.67005 67.36067       10.36683 15.87042 4.320877 21.81125 1.714982 -5.940825      4.648778 0.01 
1 1 1 9   27 9  o 26.14086 1.481194  96.35566       10.77363 19.82271      81.6   94.14690       20.60830 97.18634       12.63818 25.49160 2.947825 26.20850 1.735742 -0.7168922     3.420888 0.04 
1 1 1 9   27 10 o 20.21616 1.491102  57.80437       8.362761 35.82895      -118.2 73.30418       17.42312 53.16459       9.532613 22.45471 2.840667 19.33017 1.785244 3.124537       3.355068 0.06 
1 1 1 9   27 11 o 5.281034 2.006604  2.811739       4.086106 25.52928      71.1   3.175561       13.26622 2.773606       4.294909 8.324306 3.460001 5.351028 2.051357 2.973278       4.022396 0.01 
1 1 1 9   27 12 f 18.23026 3.908087  51.05120       19.30730 18.32331      -17.5  55.36278       26.70556 46.32981       27.94594 18.60026 5.022288 17.06915 5.303085 1.531111       7.303841 0.03 
1 1 1 9   27 13 o 16.58481 2.766388  40.81875       12.36717 18.61814      -68.5  49.05673       13.81503 7.581207       27.74954 18.20135 2.806796 11.66643 4.936179 6.534922       5.678377 0.03 
1 1 1 9   27 14 o 14.94440 2.953294  33.68774       11.89356 11.67218      165.5  38.19276       13.18542 14.01806       27.55144 15.89030 3.081192 12.26339 5.030663 3.626909       5.899264 0.02 
1 1 1 9   27 15 o 12.38770 3.194094  23.62348       11.12582 12.56701      -82.0  20.48343       12.41071 36.47612       25.10873 11.57754 3.522697 15.04308 5.057037 -3.465547      6.163037 0.01 
1 1 1 9   27 16 o 28.06003 1.997520  113.6372       15.55754 20.70983      70.4   122.6148       16.97774 66.61103       38.85703 29.10293 2.102175 18.94200 6.289506 10.16093       6.631518 0.05 
1 1 1 9   27 17 f 19.38091 2.286234  55.31363       12.14161 27.16406      -85.5  68.66000       14.68241 26.44534       21.59366 21.52230 2.487457 13.00570 4.670325 8.516600       5.291444 0.05 
1 1 1 9   27 18 o 8.238402 3.260720  6.964588       11.13114 8.564720      55.6   2.415796       14.10682 14.46932       18.11960 8.157977 3.487874 10.68706 4.181342 -2.529080      5.445079 0.01 
1 1 1 9   27 20 o 21.24775 4.900577  80.59019       28.49834 5.811996      79.4   0.000000       0.000000 80.59019       28.49834 ?        ?        21.24775 4.900577 ?              ?        0.01 
1 1 1 9   28 0  f 38.47009 1.443179  207.9736       15.48401 2.807178      -89.3  263.1594       36.41560 195.7941       17.10755 42.86227 3.061045 37.29139 1.646038 5.570877       3.475548 0.01 
1 1 1 9   28 1  o 26.09026 1.604569  95.99231       11.63970 37.38536      156.3  48.50689       28.79215 105.2690       12.72597 17.89882 5.348030 27.31515 1.675604 -9.416327      5.604380 0.08 
1 1 1 9   28 2  o 26.12009 1.603551  96.22547       11.64581 11.14159      156.3  105.2638       31.38458 94.78226       12.54118 26.56716 4.380805 25.90024 1.743254 0.6669216      4.714911 0.02 
1 1 1 9   28 3  o 36.94810 1.370112  191.8272       14.11907 21.03923      26.4   229.7354       33.14257 183.4220       15.60604 40.02206 2.985493 36.09851 1.550982 3.923553       3.364330 0.07 
1 1 1 9   28 4  o 63.80108 1.316855  571.1224       23.47344 13.62980      -130.2 716.5471       47.53598 524.2266       26.99420 71.06843 2.397492 61.04617 1.584048 10.02226       2.873530 0.07 
1 1 1 9   28 5  o 22.77791 1.571326  73.29379       9.938515 26.21259      -156.0 54.78505       25.92716 76.48187       10.76047 18.86527 4.881914 23.25434 1.667278 -4.389063      5.158770 0.05 
1 1 1 9   28 6  o 27.44061 1.441101  106.1001       11.00966 4.898731      -36.3  104.0123       25.92203 106.5596       12.16102 26.59191 3.579916 27.47439 1.591084 -0.8824825     3.917569 0.01 
1 1 1 9   28 7  o 43.94046 2.252337  274.6449       27.55861 5.867880      -149.2 295.6790       31.35372 203.1942       57.78709 45.51256 2.475052 35.87596 5.975295 9.636597       6.467614 0.02 
1 1 1 9   28 8  o 30.50993 1.442056  131.2470       12.25753 12.06787      -145.4 123.2373       24.92229 133.8028       14.07794 29.07282 3.116842 30.76402 1.643860 -1.691204      3.523773 0.03 
1 1 1 9   28 9  o 6.722543 2.309180  5.914224       5.238597 11.52601      75.0   10.20554       25.09452 5.718694       5.356613 11.68997 4.798904 6.683933 2.333036 5.006034       5.335966 0.01 
1 1 1 9   28 10 o 23.49922 1.528796  78.23830       9.982745 17.14261      -35.9  77.44378       19.67495 78.51376       11.58467 22.86897 3.163999 23.48289 1.778951 -0.6139183     3.629815 0.04 
1 1 1 9   28 11 o 3.205670 1.524619  -4.689806      3.729888 10.40928      156.8  12.02551       23.49798 -5.121850      3.777784 11.51853 4.675701 3.167410 1.514153 8.351123       4.914757 0.00 
1 1 1 9   28 12 o 23.96544 1.528716  81.59910       10.18246 30.78531      -32.9  62.42215       17.45574 91.49021       12.53635 20.37341 3.169686 25.30732 1.784463 -4.933910      3.637474 0.07 
1 1 1 9   28 13 o 5.780187 2.245891  3.153235       5.198530 18.78250      132.5  -2.072937      12.87439 4.171333       5.682371 7.335455 3.231223 6.244549 2.367796 1.090906       4.005903 0.01 
1 1 1 9   28 14 o 19.95399 2.477540  58.76330       13.51558 6.853356      37.3   62.31415       14.81039 41.07808       33.05261 20.47963 2.650518 15.71845 5.758873 4.761178       6.339547 0.01 
1 1 1 9   28 15 o 20.15360 2.450854  60.13818       13.51669 16.89053      -91.8  66.08429       14.57733 23.68053       36.09575 21.10423 2.522156 13.72462 5.706192 7.379605       6.238742 0.03 
1 1 1 9   28 16 o 23.53279 3.633978  87.48692       23.12409 19.20993      82.6   0.000000       0.000000 87.48692       23.12409 ?        ?        23.53279 3.633978 ?              ?        0.04 
1 1 1 9   28 17 o 13.36848 3.281795  28.48717       12.16551 14.42428      -156.3 32.63712       15.95092 22.71644       18.80960 14.03724 3.918393 12.04531 4.354534 1.991929       5.857966 0.02 
1 1 1 9   28 18 o 8.394364 3.732131  -1.252059      17.56738 4.062090      -105.6 0.000000       0.000000 -1.252059      17.56738 ?        ?        8.394364 3.732131 ?              ?        0.00 
1 1 1 9   28 19 o 11.37451 4.875983  13.11405       27.70367 8.627125      88.9   0.000000       0.000000 13.11405       27.70367 ?        ?        11.37451 4.875983 ?              ?        0.01 
1 1 1 9   29 0  o 11.31181 2.732184  18.98062       8.536873 18.11692      -14.9  65.54160       24.22710 12.37986       9.121943 20.75643 4.318493 9.404074 3.043175 11.35235       5.283020 0.02 
1 1 1 9   29 1  o 62.47230 1.376344  548.2920       24.02290 34.38836      129.4  652.3604       54.21545 522.8676       26.79715 67.44505 2.883804 60.93356 1.575381 6.511494       3.286054 0.21 
1 1 1 9   29 2  o 66.84245 1.407840  627.9452       26.29157 9.740021      -48.4  669.3569       57.24061 616.8724       29.59854 68.21695 3.010733 66.19196 1.600495 2.024994       3.409706 0.06 
1 1 1 9   29 3  o 15.75374 1.965452  35.61977       8.463154 9.058056      -51.4  93.06065       29.35598 30.41290       8.838416 24.74378 4.408029 14.47323 2.259537 10.27055       4.953405 0.01 
1 1 1 9   29 4  o 32.39244 1.448107  147.9005       13.07241 15.74299      -41.8  155.1416       29.39795 146.1158       14.59473 32.59734 3.272134 32.15772 1.629740 0.4396210      3.655532 0.05 
1 1 1 9   29 5  o 31.83011 1.441168  142.8674       12.78308 33.27637      -163.6 128.7137       29.96877 146.0153       14.13329 29.43501 3.727590 32.14985 1.578276 -2.714838      4.047948 0.10 
1 1 1 9   29 6  o 8.835474 3.990013  -8.563495      20.94955 18.87183      42.3   -19.16513      23.41091 34.05031       46.93610 8.530438 3.982687 16.69181 6.666558 -8.161374      7.765616 0.01 
1 1 1 9   29 7  o 24.57045 1.514844  85.47211       10.34844 8.515266      -15.4  89.40533       25.19222 84.67370       11.35028 24.30835 3.836477 24.41922 1.673780 -0.1108685     4.185701 0.02 
1 1 1 9   29 8  o 23.39438 1.538236  77.62080       9.998370 14.00673      -104.4 63.31261       22.22387 81.25175       11.19535 20.22134 4.074642 23.90168 1.687325 -3.680344      4.410190 0.03 
1 1 1 9   29 9  o 27.28292 1.625305  105.7770       12.33285 25.55488      -12.7  87.12143       31.17214 109.2390       13.42853 23.19019 4.961198 27.69198 1.744521 -4.501795      5.258977 0.07 
1 1 1 9   29 10 o 25.27739 1.553086  90.84680       10.91532 27.12892      123.7  100.0395       20.70143 87.30695       12.84616 25.98987 2.900294 24.67879 1.877193 1.311087       3.454788 0.07 
1 1 1 9   29 11 o 10.89943 2.383257  17.81295       7.054739 15.06034      -43.7  41.32634       21.90260 15.09116       7.451872 15.88714 4.643428 9.994899 2.632523 5.892241       5.337752 0.02 
1 1 1 9   29 12 o 23.77340 1.557591  80.62358       10.28861 5.340823      5.4    63.30058       17.06673 90.51334       12.89530 20.43213 3.085767 25.09019 1.852640 -4.658058      3.599199 0.01 
1 1 1 9   29 13 o 15.99628 1.851047  37.15347       8.120216 16.29019      143.1  36.99160       14.50481 37.22736       9.799829 15.30294 3.472449 15.86350 2.276223 -0.5605574     4.151999 0.03 
1 1 1 9   29 14 o 31.85122 1.814046  146.2483       16.07628 9.494193      -162.1 155.9311       19.93130 128.2202       27.19637 32.65940 2.197106 28.67970 3.464212 3.979708       4.102200 0.03 
1 1 1 9   29 15 o 17.81540 2.571559  47.87969       12.42975 20.27715      114.3  53.73912       15.39418 36.90425       21.06879 18.62010 3.065730 14.61896 4.613806 4.001135       5.539485 0.04 
1 1 1 9   29 16 o 24.28469 2.556920  88.74294       17.08842 9.024805      139.5  88.74294       17.08842 0.000000       0.000000 24.28469 2.556920 ?        ?        ?              ?        0.02 
1 1 1 9   29 17 o 14.15876 4.505928  35.31269       20.05852 25.11456      -139.0 0.000000       0.000000 35.31269       20.05852 ?        ?        14.15876 4.505928 ?              ?        0.04 
1 1 1 9   29 18 o 11.23077 4.369760  18.89984       19.70095 17.77573      25.2   0.000000       0.000000 18.89984       19.70095 ?        ?        11.23077 4.369760 ?              ?        0.02 
1 1 1 9   30 0  o 41.32130 1.407483  240.6733       16.22533 6.993573      -148.6 298.1073       36.78139 226.7966       18.07949 45.34885 2.918521 40.05287 1.618966 5.295982       3.337487 0.03 
1 1 1 9   30 1  o 29.14417 1.736833  120.5124       14.07817 33.64472      -0.8   0.000000       0.000000 120.5124       14.07817 ?        ?        29.14417 1.736833 ?              ?        0.10 
1 1 1 9   30 2  o 12.66325 2.515792  23.74970       8.587032 7.287940      53.4   61.95132       25.93084 19.04449       9.100505 19.78673 4.750780 11.26964 2.879925 8.517090       5.555526 0.01 
1 1 1 9   30 3  o 23.18043 1.673570  76.36816       10.76571 18.35815      -38.5  86.43393       27.84861 74.59959       11.67323 23.59996 4.384960 22.86761 1.842678 0.7323475      4.756400 0.05 
1 1 1 9   30 4  o 30.68984 3.934239  142.8089       32.95897 12.23376      -142.0 142.8089       32.95897 0.000000       0.000000 30.68984 3.934239 ?        ?        ?              ?        0.04 
1 1 1 9   30 5  o 33.74265 1.603931  161.4249       15.07754 35.66869      78.5   0.000000       0.000000 161.4249       15.07754 ?        ?        33.74265 1.603931 ?              ?        0.13 
1 1 1 9   30 6  o 25.52526 1.540074  92.49329       10.93195 24.80377      -88.6  92.89233       23.61066 92.38441       12.33362 24.78903 3.506899 25.45289 1.744930 -0.6638565     3.917029 0.07 
1 1 1 9   30 7  o 7.243586 2.600194  6.605402       6.692657 4.075169      -42.0  -4.280951      20.22558 7.943973       7.092192 8.942198 3.988300 7.722867 2.685219 1.219330       4.808008 0.00 
1 1 1 9   30 8  o 16.22590 2.051293  38.31542       9.091782 5.398941      78.3   54.99994       28.76641 36.46383       9.582999 17.94654 5.341637 15.76359 2.238768 2.182949       5.791819 0.01 
1 1 1 9   30 9  o 12.71442 2.281004  24.02061       7.805060 0.7798652     176.7  3.366265       18.51257 28.48568       8.607467 9.359127 3.998344 13.86529 2.302697 -4.506162      4.614018 0.00 
1 1 1 9   30 10 o 10.30998 2.546527  16.15103       7.291497 8.856062      153.5  -2.627966      16.02759 21.05195       8.187863 8.043303 3.571073 11.78423 2.560264 -3.740928      4.394032 0.01 
1 1 1 9   30 11 o 21.06380 2.368978  65.52821       13.70005 15.04382      112.1  89.53689       17.58994 28.50541       21.84313 24.52617 2.606875 13.32470 4.706475 11.20147       5.380215 0.04 
1 1 1 9   30 12 o 19.55655 2.951161  58.56715       15.62341 9.791959      -56.1  54.86476       17.18897 76.15963       37.46901 18.64403 3.426103 19.67546 6.144868 -1.031429      7.035452 0.02 
1 1 1 9   30 13 o 21.77265 2.723657  71.90476       16.20672 13.70907      106.7  81.01032       22.36875 61.84330       23.51360 22.43234 3.697813 18.92595 4.510961 3.506399       5.832888 0.03 
1 1 1 9   30 14 o 21.39985 2.221832  67.90288       13.09100 7.404262      -71.1  73.53312       16.69460 58.91351       21.09490 21.92964 2.787713 18.64687 4.155416 3.282764       5.003881 0.02 
1 1 1 9   30 15 o 10.91992 3.853711  18.84137       14.64223 22.59450      150.8  25.81941       22.93772 14.04238       19.02210 12.49399 4.752604 10.48612 4.224717 2.007871       6.358891 0.03 
1 1 1 9   30 16 o 17.19908 2.620529  45.46500       12.19497 22.98124      -39.7  0.000000       0.000000 45.46500       12.19497 ?        ?        17.19908 2.620529 ?              ?        0.04 
1 1 1 9   30 17 o 6.532614 3.181007  -25.90856      18.65198 5.192881      -119.2 0.000000       0.000000 -25.90856      18.65198 ?        ?        6.532614 3.181007 ?              ?        0.00 
1 1 1 9   31 0  o 61.77951 1.497129  539.8330       25.84131 12.87487      -150.4 701.6311       54.74112 493.4384       29.31302 69.28699 2.833796 58.88758 1.783721 10.39942       3.348442 0.10 
1 1 1 9   31 1  f 18.67313 2.183161  50.64352       11.17503 24.41072      12.5   0.000000       0.000000 50.64352       11.17503 ?        ?        18.67313 2.183161 ?              ?        0.06 
1 1 1 9   31 2  o 42.81055 1.430082  259.3673       17.08097 9.070133      -83.4  352.9163       39.87889 238.3489       18.90268 48.97444 2.927857 40.94718 1.655713 8.027256       3.363590 0.05 
1 1 1 9   31 3  o 32.76326 1.755211  153.2027       16.00808 15.13269      -178.7 0.000000       0.000000 153.2027       16.00808 ?        ?        32.76326 1.755211 ?              ?        0.07 
1 1 1 9   31 4  o 25.90416 1.641132  95.73058       11.81641 6.873719      123.1  95.19954       28.60712 95.83983       12.97502 24.40605 4.355108 25.86226 1.807056 -1.456215      4.715127 0.02 
1 1 1 9   31 5  o 24.67566 1.654501  87.03290       11.34043 19.57568      133.8  94.22559       28.73399 85.70583       12.34234 24.14406 4.422587 24.42754 1.821566 -0.2834778     4.783030 0.06 
1 1 1 9   31 6  o 41.65874 1.462268  246.5113       16.99300 16.20453      -28.7  276.3365       40.64224 240.1927       18.70661 42.56202 3.447264 41.03601 1.634893 1.526001       3.815299 0.09 
1 1 1 9   31 7  o 36.27876 1.751591  188.5753       17.70153 9.905724      63.3   0.000000       0.000000 188.5753       17.70153 ?        ?        36.27876 1.751591 ?              ?        0.05 
1 1 1 9   31 8  o 14.81138 2.231255  32.51203       8.946895 12.32800      130.7  39.36159       19.15097 30.59971       10.11905 15.37788 4.293809 14.20248 2.647519 1.175400       5.044418 0.02 
1 1 1 9   31 9  o 13.11261 2.484461  26.04458       8.768812 15.92085      -126.1 32.11819       18.13842 24.19217       10.01717 13.88239 4.265410 12.46714 2.926357 1.415248       5.172745 0.03 
1 1 1 9   31 10 o 10.66298 2.611209  17.54786       7.716019 28.06481      14.5   10.02244       16.21568 19.75050       8.772854 9.654957 3.896817 11.26232 2.800002 -1.607368      4.798458 0.04 
1 1 1 9   31 11 o 24.67203 2.482702  91.25281       16.88113 12.55295      -178.7 102.6437       19.09384 50.47390       36.12699 26.05034 2.660753 15.94457 5.986884 10.10578       6.551518 0.04 
1 1 1 9   31 12 o 7.447849 2.862372  6.461330       8.376647 11.46306      -47.0  4.174511       14.37066 7.638190       10.30916 8.349451 3.543326 8.111726 3.159639 0.2377253      4.747470 0.01 
1 1 1 9   31 13 o 16.98354 2.776340  44.80740       12.71907 8.957994      116.5  51.85045       16.05139 32.92297       20.85074 17.92573 3.327451 13.55764 4.608158 4.368093       5.683929 0.02 
1 1 1 9   31 14 o 23.77627 1.940855  83.18797       12.78074 18.63980      138.8  51.96348       27.57898 91.72779       14.42298 16.14272 5.296083 24.87157 2.095047 -8.728859      5.695412 0.05 
1 1 1 9   31 15 o 10.61919 4.267359  15.97281       19.35455 22.63095      -29.2  0.000000       0.000000 15.97281       19.35455 ?        ?        10.61919 4.267359 ?              ?        0.03 
1 1 1 9   31 16 o 15.52678 2.988165  38.67947       12.49229 10.92424      18.3   0.000000       0.000000 38.67947       12.49229 ?        ?        15.52678 2.988165 ?              ?        0.02 
1 1 1 9   32 0  o 38.71544 1.505015  213.4091       16.24829 24.10329      98.7   285.8851       35.77492 194.5732       18.23787 43.69440 2.947754 36.82743 1.777774 6.866970       3.442344 0.13 
1 1 1 9   32 1  o 25.11011 3.608088  98.56636       24.58660 21.45637      -92.1  98.80891       28.89769 97.93044       46.79022 24.56180 4.371310 21.94525 6.868741 2.616554       8.141741 0.08 
1 1 1 9   32 2  f 13.31998 2.687473  27.04425       9.656015 10.09259      172.2  51.63883       23.45287 22.02417       10.59575 17.38336 4.711969 11.87052 3.145026 5.512838       5.665143 0.02 
1 1 1 9   32 3  o 12.06273 2.798241  22.42693       9.247632 0.2314114     103.6  50.47390       23.75689 17.41820       10.03947 17.10980 4.784174 10.61118 3.154974 6.498619       5.730810 0.00 
1 1 1 9   32 4  o 29.07364 1.608250  121.0336       13.01273 13.18411      147.5  101.3297       29.47015 125.8057       14.50316 24.73026 4.427836 29.57061 1.763473 -4.840353      4.766086 0.06 
1 1 1 9   32 5  o 28.06197 1.810946  113.6666       14.12243 25.19704      -53.9  0.000000       0.000000 113.6666       14.12243 ?        ?        28.06197 1.810946 ?              ?        0.10 
1 1 1 9   32 6  o 35.92590 1.575487  184.8317       15.77524 18.37610      115.4  129.6318       31.32432 203.5889       18.25983 28.16309 4.101379 37.60597 1.742656 -9.442881      4.456250 0.09 
1 1 1 9   32 7  o 30.38109 1.706390  133.0948       14.42592 0.7676083     15.6   107.1735       30.19947 140.7584       16.42053 25.11169 4.468181 31.13281 1.896810 -6.021120      4.854125 0.00 
1 1 1 9   32 8  o 16.35989 2.387724  40.32729       10.59222 9.765565      172.1  13.01856       24.21328 46.79003       11.77908 11.02627 4.635130 17.60378 2.462189 -6.577509      5.248506 0.02 
1 1 1 9   32 9  o 17.83389 3.243816  50.80004       15.56745 6.842846      22.5   66.80200       25.30475 41.05594       19.74633 19.21578 4.742619 15.22417 4.397161 3.991612       6.467415 0.02 
1 1 1 9   32 10 f 18.39492 2.144293  50.42940       10.81387 5.502449      59.2   43.22482       17.61373 54.78783       13.69975 15.86537 3.980707 18.87220 2.672951 -3.006824      4.794862 0.01 
1 1 1 9   32 11 o 5.551013 2.530983  -4.049116      8.680662 7.940547      17.4   13.44735       15.69064 -11.76633      10.42067 9.907632 3.886675 5.281977 2.522202 4.625655       4.633330 0.01 
1 1 1 9   32 12 o 20.14478 2.975643  64.29561       16.24423 14.46292      -136.5 115.8818       26.19419 32.05886       20.70685 26.41089 3.647105 13.20214 4.588367 13.20875       5.861270 0.04 
1 1 1 9   32 13 o 9.167280 3.670773  10.58768       14.26780 14.31619      23.6   28.13018       21.04362 -4.337810      19.41060 12.47401 4.590934 8.219904 3.761844 4.254104       5.935330 0.01 
1 1 1 9   32 14 o 6.068973 2.735767  -2.689469      9.797704 13.87507      -116.1 -27.25170      20.46299 4.616286       11.16009 6.774861 3.306220 7.567904 3.161706 -0.7930427     4.574656 0.01 
1 1 1 9   32 15 o 10.78082 3.505082  19.56260       12.09309 19.14241      39.8   0.000000       0.000000 19.56260       12.09309 ?        ?        10.78082 3.505082 ?              ?        0.03 
1 1 1 9   33 0  o 19.67623 2.599859  58.61908       13.94291 3.916747      160.3  0.000000       0.000000 58.61908       13.94291 ?        ?        19.67623 2.599859 ?              ?        0.01 
1 1 1 9   33 1  o 17.69769 2.277611  46.74204       11.00097 10.35746      -112.9 85.99469       25.51954 37.78282       12.19197 22.62488 4.191476 15.57757 2.908255 7.047315       5.101609 0.03 
1 1 1 9   33 2  o 18.14881 2.289661  49.18686       11.35207 6.473178      -29.4  34.48954       24.04068 53.40441       12.87827 13.96217 4.937014 18.80114 2.514672 -4.838976      5.540549 0.02 
1 1 1 9   33 3  o 9.348626 3.085629  13.31239       9.356443 11.56685      95.0   -4.327425      23.61006 16.59877       10.19081 9.193744 4.184994 10.26407 3.204510 -1.070325      5.270964 0.02 
1 1 1 9   33 4  o 10.88129 3.050117  18.88155       9.643574 1.149378      -72.1  51.12321       24.09752 12.73336       10.52295 16.64103 4.872424 9.281028 3.267682 7.359998       5.866708 0.00 
1 1 1 9   33 5  o 17.62249 2.257962  46.58750       10.86208 19.30391      54.3   41.55551       24.87065 47.77356       12.07453 14.85722 5.032995 17.71042 2.510506 -2.853203      5.624382 0.05 
1 1 1 9   33 6  o 6.639447 2.811055  1.996932       9.009171 6.427262      -77.8  23.22219       22.06166 -2.250990      9.869609 11.95680 4.631942 6.213729 2.777698 5.743067       5.400972 0.01 
1 1 1 9   33 7  o 21.60330 2.308890  70.30341       13.72005 13.88627      -46.6  0.000000       0.000000 70.30341       13.72005 ?        ?        21.60330 2.308890 ?              ?        0.05 
1 1 1 9   33 8  o 8.611125 3.792287  2.174211       17.72415 7.646285      171.6  4.608154       21.23355 -3.418399      32.18657 9.448236 4.156236 10.22027 4.736959 -0.7720366     6.301832 0.01 
1 1 1 9   33 9  o 22.26207 2.056141  73.84773       12.64435 2.826214      115.5  76.44609       25.55422 73.00532       14.55039 20.32290 4.607216 21.87685 2.421026 -1.553951      5.204595 0.01 
1 1 1 9   33 10 f 7.567286 3.102842  5.420972       10.47526 18.98686      -102.0 18.13088       21.84492 1.625630       11.93726 10.96263 4.486276 7.275200 3.159896 3.687433       5.487405 0.02 
1 1 1 9   33 11 o 6.083104 2.760988  -3.414643      10.18394 5.434826      93.9   -0.7138533     21.48554 -4.197246      11.56569 8.827327 4.008028 6.391235 2.916908 2.436092       4.957080 0.00 
1 1 1 9   33 12 o 18.73187 2.557849  54.77124       13.03717 6.330430      -76.7  39.14926       24.34967 61.04929       15.43610 13.80494 4.959159 19.49219 2.924574 -5.687246      5.757290 0.02 
1 1 1 9   33 13 o 10.75548 3.310795  19.58787       10.92183 5.967928      18.3   25.60935       21.38519 17.46303       12.70353 11.80374 4.563701 10.22061 3.590986 1.583129       5.807112 0.01 
1 1 1 9   34 0  o 27.82608 2.291382  116.5576       17.65624 26.70347      -8.7   164.6179       28.85949 87.80759       22.32108 31.95572 3.278887 22.98318 3.593737 8.972542       4.864776 0.14 
1 1 1 9   34 1  o 6.825710 2.920084  1.864120       9.898879 22.88076      -163.8 12.48384       22.16274 -0.7823833     11.06377 10.39707 4.405796 6.735951 2.980016 3.661120       5.318979 0.02 
1 1 1 9   34 2  o 4.964602 2.381425  -11.61963      9.521631 15.91011      9.8    -10.05086      21.19822 -12.01614      10.65720 8.076366 3.776944 5.314225 2.541161 2.762142       4.552231 0.01 
1 1 1 9   34 3  o 22.00613 2.019130  72.09927       12.27596 11.56541      -96.9  81.37317       25.23912 69.22548       14.04983 21.17302 4.409998 21.29300 2.403656 -0.1199875     5.022514 0.04 
1 1 1 9   34 4  o 12.80815 3.089271  26.96956       10.92600 15.14064      88.1   3.307635       22.96504 33.89259       12.42196 9.453794 4.230799 14.33611 3.184174 -4.882315      5.295151 0.03 
1 1 1 9   34 5  o 5.083888 2.433154  -11.30043      9.817007 11.08698      -132.9 -16.10658      19.77975 -9.729594      11.30807 7.311646 3.486825 5.720386 2.701084 1.591260       4.410646 0.01 
1 1 1 9   34 6  o 8.612127 3.800723  3.050531       17.89146 9.643525      51.1   11.17377       21.57777 -14.82134      32.00567 10.03177 4.301873 9.300222 4.435221 0.7315483      6.178778 0.01 
1 1 1 9   34 7  o 6.956654 2.974104  2.482075       10.25602 26.37102      -139.1 15.89651       20.28959 -2.121826      11.88639 10.43188 4.302153 6.709613 3.019908 3.722264       5.256269 0.03 
1 1 1 9   34 8  o 19.38763 2.326017  57.74331       12.34810 26.08079      41.6   50.18744       24.55522 60.30076       14.28581 15.48535 4.991371 19.53306 2.688999 -4.047709      5.669612 0.09 
1 1 1 9   34 9  o 20.22962 2.701972  64.83591       14.88989 13.13930      -165.6 0.000000       0.000000 64.83591       14.88989 ?        ?        20.22962 2.701972 ?              ?        0.04 
1 1 1 9   34 10 o 13.65271 3.136825  31.37491       11.71346 13.44529      -34.8  18.86230       23.58041 35.47393       13.49638 10.85137 4.568616 14.31474 3.421273 -3.463369      5.707658 0.03 
1 1 1 9   34 11 o 15.51830 2.880541  39.33189       12.02935 13.71255      -9.5   36.32287       23.28720 40.42704       14.04891 13.15513 4.831523 15.33507 3.371088 -2.179944      5.891336 0.03 
1 1 1 9   35 0  o 13.67447 3.328975  32.12474       12.59721 6.988213      -151.9 0.000000       0.000000 32.12474       12.59721 ?        ?        13.67447 3.328975 ?              ?        0.02 
1 1 1 9   35 1  o 9.890266 3.839550  15.58085       15.18360 7.879307      123.8  -5.354855      21.09225 38.09892       21.87483 8.215033 3.816853 13.61826 4.716927 -5.403224      6.067764 0.01 
1 1 1 9   35 2  o 7.626397 3.068340  6.730838       10.01897 5.758342      -60.0  -6.076729      20.10303 10.96331       11.55647 7.980432 3.714092 8.701766 3.357395 -0.7213340     5.006654 0.01 
1 1 1 9   35 3  o 5.176512 2.460655  -9.407654      9.690094 8.735376      47.9   -40.82981      20.05300 0.1648226      11.06811 5.946006 2.967372 6.745142 2.982507 -0.7991362     4.207213 0.01 
1 1 1 9   35 4  f 10.13984 3.349777  17.59748       11.02614 2.287415      43.3   -3.017358      20.46259 26.03206       13.08888 8.254352 3.808513 12.04507 3.607471 -3.790717      5.245819 0.00 
1 1 1 9   35 5  o 20.71622 3.872126  77.25748       21.58768 8.516751      -58.0  93.04156       25.96060 41.88016       38.86579 22.13473 4.353067 13.05240 5.685034 9.082334       7.160224 0.03 
1 1 1 9   35 6  o 31.73783 1.731150  148.9159       15.29239 12.87180      -144.5 171.7411       30.85653 141.4844       17.60674 31.46060 3.573758 30.57199 2.073586 0.8886051      4.131767 0.07 
1 1 1 9   35 7  o 19.43420 2.421168  59.20114       12.86195 2.352929      -143.6 26.10587       25.42634 70.58194       14.91033 11.55533 4.795432 21.08305 2.585346 -9.527719      5.447952 0.01 
1 1 1 9   35 8  o 18.54850 2.558743  54.80727       12.90721 12.23297      38.2   50.91314       25.28317 56.17987       15.01058 14.91110 5.074276 18.34960 3.033851 -3.438498      5.912067 0.04 
1 1 1 9   35 9  o 13.57065 3.232412  31.90664       12.07980 5.007262      -109.6 35.32982       23.73235 30.70962       14.03379 12.69818 4.833287 12.90250 3.700899 -0.2043180     6.087472 0.01 
1 1 1 9   36 0  f 12.44592 3.065675  26.84594       10.58911 14.05563      -96.7  30.00170       21.65300 25.85398       12.13980 11.78958 4.582834 11.89507 3.451364 -0.1054888     5.737097 0.04 
1 1 1 9   36 1  o 7.143448 2.987941  4.928081       9.984889 12.26917      109.9  -14.72394      21.01568 10.65759       11.34746 7.309036 3.514296 8.433928 3.306249 -1.124893      4.825097 0.02 
1 1 1 9   36 2  o 10.66682 3.488345  20.71259       11.96909 3.121185      29.3   0.000000       0.000000 20.71259       11.96909 ?        ?        10.66682 3.488345 ?              ?        0.01 
1 1 1 9   36 3  o 10.47029 4.189250  20.44836       18.56805 10.55725      -166.9 30.68920       23.03771 1.462082       31.36834 11.84653 4.690287 9.536907 4.501838 2.309625       6.501180 0.02 
1 1 1 9   36 4  o 7.939961 3.154813  8.737598       10.45798 8.244323      -29.1  4.976730       21.71132 9.873812       11.93362 8.873293 4.028952 8.336821 3.350612 0.5364723      5.240139 0.01 
1 1 1 9   36 5  o 7.584167 3.110934  6.894186       10.53501 7.963716      144.5  15.43818       20.60041 3.868355       12.25936 9.828472 4.208771 7.391522 3.206385 2.436950       5.290998 0.01 
1 1 1 9   36 6  o 9.754472 3.376214  16.86866       11.20606 9.576706      -13.0  49.90098       23.41898 7.059408       12.76193 14.66280 4.883169 7.957133 3.356141 6.705665       5.925286 0.02 
1 1 1 9   36 7  o 8.974816 3.470342  13.11431       12.36686 13.54466      112.4  36.39927       22.69619 3.281621       14.74862 12.61471 4.743428 7.752558 3.434674 4.862154       5.856372 0.02 
1 1 1 9   37 0  o 11.10917 3.390064  23.40932       11.48262 2.132309      111.9  55.78292       21.90535 11.14336       13.48359 15.43175 4.676914 8.490310 3.504848 6.941442       5.844440 0.01 
1 1 1 9   37 1  o 9.990309 4.079831  19.76315       18.01941 6.328321      27.6   25.41838       21.57032 6.701208       32.78201 10.70238 4.426919 9.475423 4.510318 1.226962       6.319856 0.01 
1 1 1 9   37 2  f 6.870043 2.951570  3.810078       10.19339 5.377776      -121.0 -4.417182      20.60842 6.474823       11.72857 7.738745 3.651784 7.569107 3.206138 0.1696382      4.859511 0.01 
1 1 1 9   37 3  o 7.130731 3.026639  4.998195       10.48819 4.014461      -56.8  -6.496868      20.92466 8.855214       12.12072 7.645641 3.629031 8.022269 3.318408 -0.3766284     4.917489 0.01 
1 1 1 9   37 4  o 7.779315 3.311214  6.876403       12.61399 1.993638      36.6   0.000000       0.000000 6.876403       12.61399 ?        ?        7.779315 3.311214 ?              ?        0.00 
1 1 1 10  0  0  o 43.62018 1.722124  267.0516       20.91314 143.8219      0.0    267.0516       20.91314 267.0516       20.91314 43.62018 1.722124 43.62018 1.722124 0.000000       0.000000 0.07 
1 1 1 10  0  1  o 106.3898 2.118602  1583.147       62.91748 94.07430      0.0    1583.147       62.91748 1583.147       62.91748 106.3898 2.118602 106.3898 2.118602 0.000000       0.000000 0.11 
1 1 1 10  0  2  o 795.2208 11.64328  88549.40       2585.617 240.6650      180.0  88549.40       2585.617 88549.40       2585.617 795.2208 11.64328 795.2208 11.64328 0.000000       0.000000 0.97 
1 1 1 10  0  3  o 435.0728 9.166085  26506.91       1113.067 82.81410      0.0    26506.91       1113.067 26506.91       1113.067 435.0728 9.166085 435.0728 9.166085 0.000000       0.000000 0.38 
1 1 1 10  0  4  o 667.4599 9.803144  62356.67       1827.218 103.2980      0.0    62356.67       1827.218 62356.67       1827.218 667.4599 9.803144 667.4599 9.803144 0.000000       0.000000 0.66 
1 1 1 10  0  5  o 519.8186 7.688667  37804.67       1116.091 148.9301      0.0    37804.67       1116.091 37804.67       1116.091 519.8186 7.688667 519.8186 7.688667 0.000000       0.000000 0.71 
1 1 1 10  0  6  o 533.7713 7.890446  39867.30       1176.125 164.2289      0.0    39867.30       1176.125 39867.30       1176.125 533.7713 7.890446 533.7713 7.890446 0.000000       0.000000 0.80 
1 1 1 10  0  7  o 48.94610 2.251746  336.8230       30.64383 198.1445      180.0  336.8230       30.64383 336.8230       30.64383 48.94610 2.251746 48.94610 2.251746 0.000000       0.000000 0.12 
1 1 1 10  0  8  o 161.1948 4.015502  3638.017       180.5894 103.4374      0.0    3638.017       180.5894 3638.017       180.5894 161.1948 4.015502 161.1948 4.015502 0.000000       0.000000 0.23 
1 1 1 10  0  9  o 100.2357 2.237883  1405.872       62.60106 49.50404      180.0  1405.872       62.60106 1405.872       62.60106 100.2357 2.237883 100.2357 2.237883 0.000000       0.000000 0.08 
1 1 1 10  0  10 o 205.8019 3.370488  5924.390       193.6825 59.77615      180.0  5924.390       193.6825 5924.390       193.6825 205.8019 3.370488 205.8019 3.370488 0.000000       0.000000 0.21 
1 1 1 10  0  11 o 491.3943 7.313509  33858.54       1003.575 57.51493      180.0  33858.54       1003.575 33858.54       1003.575 491.3943 7.313509 491.3943 7.313509 0.000000       0.000000 0.51 
1 1 1 10  0  12 o 124.7525 2.474626  2177.619       86.17553 16.45247      0.0    2177.619       86.17553 2177.619       86.17553 124.7525 2.474626 124.7525 2.474626 0.000000       0.000000 0.04 
1 1 1 10  0  13 o 52.52641 2.329274  387.8552       34.02950 92.53743      0.0    387.8552       34.02950 387.8552       34.02950 52.52641 2.329274 52.52641 2.329274 0.000000       0.000000 0.10 
1 1 1 10  0  14 o 154.8132 3.950716  3359.198       170.6299 20.00468      180.0  3359.198       170.6299 3359.198       170.6299 154.8132 3.950716 154.8132 3.950716 0.000000       0.000000 0.06 
1 1 1 10  0  15 o 82.13383 2.279839  945.0204       52.22516 53.30844      180.0  945.0204       52.22516 945.0204       52.22516 82.13383 2.279839 82.13383 2.279839 0.000000       0.000000 0.09 
1 1 1 10  0  16 o 220.5536 3.621143  6810.217       223.0009 110.4109      0.0    6810.217       223.0009 6810.217       223.0009 220.5536 3.621143 220.5536 3.621143 0.000000       0.000000 0.42 
1 1 1 10  0  17 o 6.727365 4.601921  -17.61854      27.30902 79.33188      180.0  -17.61854      27.30902 -17.61854      27.30902 6.727365 4.601921 6.727365 4.601921 0.000000       0.000000 0.01 
1 1 1 10  0  18 o 76.52045 3.429410  824.2352       72.98132 2.166601      180.0  824.2352       72.98132 824.2352       72.98132 76.52045 3.429410 76.52045 3.429410 0.000000       0.000000 0.00 
1 1 1 10  0  19 o 271.3399 6.115770  10364.05       463.1027 45.36234      180.0  10364.05       463.1027 10364.05       463.1027 271.3399 6.115770 271.3399 6.115770 0.000000       0.000000 0.22 
1 1 1 10  0  20 o 134.0206 2.777465  2516.443       103.8986 64.32549      0.0    2516.443       103.8986 2516.443       103.8986 134.0206 2.777465 134.0206 2.777465 0.000000       0.000000 0.17 
1 1 1 10  0  21 o 82.20595 2.558423  948.5462       58.63166 63.85613      0.0    948.5462       58.63166 948.5462       58.63166 82.20595 2.558423 82.20595 2.558423 0.000000       0.000000 0.12 
1 1 1 10  0  22 o 11.49383 6.395607  25.67480       30.41269 38.65922      180.0  25.67480       30.41269 25.67480       30.41269 11.49383 6.395607 11.49383 6.395607 0.000000       0.000000 0.01 
1 1 1 10  0  23 o 14.51200 8.062082  42.09023       48.23531 24.82513      180.0  42.09023       48.23531 42.09023       48.23531 14.51200 8.062082 14.51200 8.062082 0.000000       0.000000 0.01 
1 1 1 10  0  24 o 53.01986 2.820569  398.0391       41.50994 8.607817      0.0    398.0391       41.50994 398.0391       41.50994 53.01986 2.820569 53.01986 2.820569 0.000000       0.000000 0.01 
1 1 1 10  0  25 o 47.97211 2.796915  326.9202       37.19266 10.11087      180.0  326.9202       37.19266 326.9202       37.19266 47.97211 2.796915 47.97211 2.796915 0.000000       0.000000 0.02 
1 1 1 10  0  26 o 44.47012 2.716414  281.5810       33.45859 25.69064      0.0    281.5810       33.45859 281.5810       33.45859 44.47012 2.716414 44.47012 2.716414 0.000000       0.000000 0.04 
1 1 1 10  0  27 o 23.93146 3.819090  87.27245       23.58890 19.38194      0.0    87.27245       23.58890 87.27245       23.58890 23.93146 3.819090 23.93146 3.819090 0.000000       0.000000 0.02 
1 1 1 10  0  28 o 7.236440 4.474485  6.119942       17.86232 38.32948      180.0  6.119942       17.86232 6.119942       17.86232 7.236440 4.474485 7.236440 4.474485 0.000000       0.000000 0.01 
1 1 1 10  0  29 o 5.628089 3.756771  -4.640449      16.14348 5.018765      0.0    -4.640449      16.14348 -4.640449      16.14348 5.628089 3.756771 5.628089 3.756771 0.000000       0.000000 0.00 
1 1 1 10  0  30 o 10.42268 5.226535  23.67247       18.65653 1.789193      180.0  23.67247       18.65653 23.67247       18.65653 10.42268 5.226535 10.42268 5.226535 0.000000       0.000000 0.00 
1 1 1 10  1  0  o 534.0148 5.564103  39869.23       830.1551 195.5013      49.3   39779.08       1170.984 39960.33       1177.073 533.1965 7.860548 534.4073 7.883519 -1.210815      11.13275 0.76 
1 1 1 10  1  1  o 276.6270 3.003545  10692.26       232.1344 210.9379      -1.2   10723.62       329.1932 10661.25       327.3895 277.0002 4.253633 276.1938 4.242676 0.8063660      6.007802 0.54 
1 1 1 10  1  2  o 63.76379 1.482686  568.0069       26.41399 55.70892      -44.0  585.4225       32.86813 536.2494       44.38419 64.70744 1.819874 61.89874 2.572071 2.808708       3.150792 0.04 
1 1 1 10  1  3  o 216.5982 2.444253  6554.791       147.9149 118.8812      -48.0  6561.104       209.3203 6548.493       209.0463 216.6854 3.457570 216.4771 3.456367 0.2083282      4.888892 0.27 
1 1 1 10  1  4  f 248.3018 3.167081  8615.108       219.7100 115.8944      165.5  8769.435       386.0479 8541.173       267.2058 250.4456 5.517178 247.2173 3.868622 3.228302       6.738359 0.31 
1 1 1 10  1  5  o 198.2471 2.291029  5491.133       126.8961 167.2761      -167.0 5502.182       179.7786 5480.162       179.1395 198.4310 3.242781 198.0336 3.237737 0.3973541      4.582420 0.35 
1 1 1 10  1  6  o 341.6775 3.655199  16315.66       348.9298 110.1671      -81.6  16269.18       492.0285 16362.69       494.9067 341.1158 5.162709 342.0938 5.178063 -0.9780273     7.312038 0.42 
1 1 1 10  1  7  o 426.0254 5.193393  25381.03       618.1552 173.6902      12.5   25934.00       1095.775 25122.92       748.6539 430.1699 9.117391 423.7459 6.323605 6.423981       11.09571 0.67 
1 1 1 10  1  8  o 254.2353 2.819308  9032.904       200.2577 126.8790      -105.4 8999.664       282.1885 9066.629       284.2368 253.7164 3.980889 254.6579 3.994961 -0.9414520     5.639786 0.41 
1 1 1 10  1  9  o 217.9807 2.874707  6641.336       175.0743 76.79491      26.6   6608.644       213.2930 6708.846       306.5063 217.4141 3.511382 218.9633 5.010227 -1.549149      6.118184 0.26 
1 1 1 10  1  10 o 109.4818 1.637658  1674.818       50.09289 62.04547      97.9   1675.443       70.64858 1674.187       71.03710 109.4895 2.309512 109.4481 2.323091 0.4137421E-01  3.275759 0.11 
1 1 1 10  1  11 o 41.42514 1.742887  240.2314       20.12670 169.7940      -176.2 238.3399       28.02594 242.2458       28.92212 41.21887 2.444602 41.55227 2.502895 -0.3333931     3.498652 0.14 
1 1 1 10  1  12 f 102.6963 1.614941  1473.854       46.33640 110.1577      -147.2 1492.191       65.81684 1455.833       65.24600 103.3138 2.280173 102.0471 2.288455 1.266708       3.230513 0.23 
1 1 1 10  1  13 o 116.8034 1.970530  1907.040       64.30567 46.40737      -7.3   1873.817       77.83668 1978.470       114.1318 115.7639 2.406579 118.8462 3.440869 -3.082230      4.198953 0.11 
1 1 1 10  1  14 o 98.63788 1.628493  1359.787       44.87872 60.28144      -6.8   1364.125       63.64804 1355.498       63.28966 98.77191 2.306433 98.45930 2.300728 0.3126144      3.257757 0.12 
1 1 1 10  1  15 o 124.7839 2.062392  2176.968       71.90193 61.09578      31.4   2169.442       123.7455 2180.804       88.34573 124.4168 3.563584 124.8680 2.532349 -0.4511795     4.371718 0.15 
1 1 1 10  1  16 o 63.81044 1.948804  569.7944       34.70255 36.80764      -74.1  557.8292       57.95668 576.4818       43.32819 63.03291 3.302501 64.15408 2.421675 -1.121166      4.095244 0.04 
1 1 1 10  1  17 o 200.8694 3.397657  5652.154       190.6796 110.3046      -165.1 5576.382       266.9619 5731.070       272.4451 199.2446 4.795698 201.9817 4.827876 -2.737106      6.804932 0.38 
1 1 1 10  1  18 o 32.52860 2.537806  148.9790       22.88159 137.4274      30.0   160.1968       31.57670 136.5755       33.20347 33.63808 3.406808 30.95558 3.927416 2.682508       5.199129 0.08 
1 1 1 10  1  19 o 56.30648 2.160524  444.2274       33.92515 19.40362      -171.1 440.6440       41.67469 451.2668       58.41113 56.03408 2.669686 56.58680 3.715169 -0.5527153     4.574899 0.02 
1 1 1 10  1  20 o 76.99734 1.829510  829.3715       39.35694 42.68344      45.5   814.9717       55.27345 844.1802       56.05297 76.22704 2.599156 77.58368 2.589563 -1.356636      3.668985 0.06 
1 1 1 10  1  21 o 17.29646 4.639823  43.76247       22.88359 8.005905      -34.5  40.72050       31.28178 47.26431       33.56308 17.23020 5.639707 18.35199 5.827246 -1.121790      8.109445 0.00 
1 1 1 10  1  22 o 14.83821 5.159576  28.33527       26.18503 93.35926      -146.1 48.85735       31.08141 -21.84720      48.60333 18.39930 5.569908 13.56995 6.107232 4.829350       8.265721 0.03 
1 1 1 10  1  23 f 43.51878 2.118951  266.3729       25.68627 50.00717      -117.3 299.6589       37.47437 236.8762       35.27688 46.02760 2.929305 40.86623 3.113116 5.161373       4.274613 0.06 
1 1 1 10  1  24 o 54.11847 2.311953  412.7527       34.87654 33.87116      15.0   415.7460       68.55940 411.7077       40.50982 53.62333 4.621212 53.96523 2.695332 -0.3419037     5.349805 0.06 
1 1 1 10  1  25 o 24.57844 2.907023  86.77816       19.57650 35.56129      -122.7 54.96674       28.35442 115.7546       27.06151 19.06749 5.186282 28.28179 3.499374 -9.214296      6.256448 0.03 
1 1 1 10  1  26 o 32.26238 2.231300  147.7029       19.98856 15.56540      65.6   166.4568       29.43470 131.6531       27.23004 34.01260 3.132652 30.17188 3.283126 3.840715       4.537888 0.02 
1 1 1 10  1  27 o 15.07096 3.708756  34.21095       15.50855 16.01989      -50.3  31.25154       21.51280 37.41305       22.37755 14.57827 4.669346 15.73602 4.717842 -1.157746      6.637833 0.01 
1 1 1 10  1  28 o 15.55470 3.164009  36.10958       13.28160 23.83644      136.6  25.29089       18.50469 47.60456       19.07429 13.19725 4.338618 17.67592 3.960745 -4.478674      5.874615 0.01 
1 1 1 10  1  30 o 26.92304 2.065637  103.7320       15.41910 16.09812      49.0   128.8632       22.37404 81.00066       21.27895 29.77853 2.719219 23.30211 3.365893 6.476419       4.327053 0.01 
1 1 1 10  2  0  o 579.7471 6.960588  47011.87       1127.445 249.1828      -83.6  47255.64       1388.392 46539.88       1931.924 581.0610 8.552234 576.1112 12.00253 4.949829       14.73776 0.83 
1 1 1 10  2  1  o 82.04282 2.708072  941.4919       61.98922 125.9921      143.7  0.000000       0.000000 941.4919       61.98922 ?        ?        82.04282 2.708072 ?              ?        0.11 
1 1 1 10  2  3  o 175.7205 2.074097  4313.955       101.8269 97.76311      83.5   4289.430       143.2715 4338.989       144.7497 175.2103 2.926774 176.2194 2.940040 -1.009079      4.148475 0.19 
1 1 1 10  2  4  o 349.9928 3.731321  17118.60       364.8652 120.1168      -179.5 17175.27       517.6705 17062.64       514.3404 350.5030 5.286288 349.3527 5.269576 1.150299       7.464132 0.43 
1 1 1 10  2  5  o 316.1094 3.934197  13965.56       347.4596 100.9379      -99.4  13559.01       584.5393 14187.69       432.0789 311.3351 6.720085 318.5746 4.854461 -7.239471      8.290074 0.34 
1 1 1 10  2  6  o 384.2117 4.704272  20636.96       504.9796 112.9887      -69.6  20644.07       874.2661 20633.41       618.6072 383.9916 8.149128 384.1068 5.764375 -0.1152039     9.981799 0.48 
1 1 1 10  2  7  o 253.8609 2.811678  9005.566       199.4216 34.95803      116.2  8950.929       280.2697 9061.595       283.8131 253.0497 3.964236 254.6082 3.989783 -1.558456      5.624369 0.11 
1 1 1 10  2  8  o 251.6879 2.796350  8852.855       196.6368 124.2286      142.7  8853.988       277.8360 8851.718       278.3375 251.6528 3.951628 251.6201 3.959273 0.3263855E-01  5.593855 0.41 
1 1 1 10  2  9  o 424.8474 4.490744  25249.12       533.0428 75.88976      -17.3  24905.01       742.9376 25614.20       765.2293 421.6598 6.306368 427.6028 6.405311 -5.943024      8.988787 0.46 
1 1 1 10  2  10 o 311.1497 3.893445  13543.07       338.4654 62.37848      127.5  13497.95       412.9616 13635.40       590.7633 310.5254 4.759943 311.7729 6.782104 -1.247467      8.285770 0.31 
1 1 1 10  2  11 o 222.4784 2.542373  6919.803       158.0294 26.97794      -175.4 6897.179       222.1619 6942.975       224.8369 222.0297 3.581357 222.7626 3.612555 -0.7329102     5.086912 0.12 
1 1 1 10  2  12 o 310.2209 3.892988  13473.86       337.4155 66.25274      52.0   13559.59       415.9258 13308.84       577.0609 311.0290 4.786347 307.6393 6.713809 3.389679       8.245262 0.40 
1 1 1 10  2  13 o 234.9220 2.664688  7718.319       174.8964 56.45598      -117.8 7693.266       246.3540 7743.778       248.3397 234.4080 3.761633 235.1737 3.779606 -0.7657318     5.332476 0.27 
1 1 1 10  2  14 o 98.95916 1.635301  1368.671       45.21313 62.95088      23.1   1341.609       63.08755 1397.249       64.83010 97.95297 2.305235 99.96287 2.321278 -2.009895      3.271459 0.13 
1 1 1 10  2  15 o 62.51027 1.646268  546.5270       28.72663 50.65448      -33.5  536.1437       39.92188 557.6760       41.36787 61.87617 2.313354 63.10574 2.350407 -1.229568      3.297881 0.06 
1 1 1 10  2  16 o 168.8136 3.006317  3988.757       141.7924 51.66567      -141.6 0.000000       0.000000 3988.757       141.7924 ?        ?        168.8136 3.006317 ?              ?        0.16 
1 1 1 10  2  17 o 135.9108 1.892944  2582.671       71.87909 101.7627      100.5  2601.986       101.6008 2563.318       101.7040 136.3593 2.666869 135.3403 2.689678 1.019028       3.787685 0.25 
1 1 1 10  2  18 o 77.03202 1.739862  829.6651       37.44526 69.92783      -38.4  829.1344       51.40604 830.2650       54.65429 76.94032 2.394299 76.97979 2.544685 -0.3947449E-01 3.494007 0.10 
1 1 1 10  2  19 o 121.9567 1.856162  2080.167       63.24591 56.93799      171.3  2095.174       89.22806 2065.013       89.65996 122.3262 2.610785 121.4391 2.642586 0.8870697      3.714762 0.13 
1 1 1 10  2  20 o 98.87551 2.099806  1368.311       58.00676 11.09941      -113.2 1433.627       99.19601 1334.369       71.50737 100.9737 3.521602 97.55423 2.625966 3.419510       4.392879 0.02 
1 1 1 10  2  21 o 31.46015 3.310320  140.6646       28.66106 57.41530      -132.7 150.8865       33.71512 114.0294       54.42361 32.51428 3.781916 27.64503 7.031086 4.869249       7.983675 0.04 
1 1 1 10  2  22 o 98.29124 1.794688  1353.067       49.28498 39.14064      55.9   1304.597       67.87820 1407.111       71.67570 96.36225 2.523402 100.0696 2.565768 -3.707329      3.598712 0.10 
1 1 1 10  2  23 o 31.26208 2.604206  138.3976       22.53955 16.27293      -170.9 128.6512       32.11259 147.8617       31.64403 29.86630 3.944788 32.13363 3.585727 -2.267336      5.330928 0.01 
1 1 1 10  2  24 o 34.45441 2.368745  167.8497       22.66330 34.98424      43.5   197.5593       33.19096 141.8986       31.02051 37.21415 3.224054 31.40507 3.600422 5.809080       4.832966 0.04 
1 1 1 10  2  25 o 39.84124 2.529067  225.1466       28.00636 19.74967      -105.1 228.2115       56.40741 224.1438       32.26405 39.15082 5.292250 39.64916 2.933328 -0.4983406     6.050812 0.03 
1 1 1 10  2  26 o 44.32641 1.868665  277.1263       23.09029 20.81068      -105.2 286.3633       33.09475 268.3647       32.23156 44.84521 2.653245 43.40269 2.670930 1.442524       3.764781 0.03 
1 1 1 10  2  27 o 11.54009 3.902053  18.36417       14.94896 29.09517      42.8   30.69457       21.40112 6.615524       20.89017 14.46590 4.659519 10.60136 4.368029 3.864538       6.386767 0.01 
1 1 1 10  2  28 o 11.62607 3.600346  19.79324       12.89280 24.36531      34.2   21.21343       17.82836 18.23632       18.66688 12.35926 4.259405 11.91834 4.333813 0.4409199      6.076550 0.01 
1 1 1 10  2  29 o 11.47731 3.546168  19.43136       12.51600 20.80317      142.4  18.93165       17.55968 19.94741       17.84434 11.84867 4.216452 12.06745 4.254661 -0.2187796     5.990042 0.01 
1 1 1 10  2  30 o 12.22118 3.568849  22.55522       12.94315 14.10809      -76.4  19.83019       18.41838 25.21381       18.19246 12.06122 4.315422 13.04259 4.302532 -0.9813728     6.093821 0.01 
1 1 1 10  3  0  o 626.6344 7.510077  54935.18       1314.829 85.35955      11.6   54818.51       1606.577 55171.81       2288.081 625.7391 9.189617 627.0467 13.06053 -1.307556      15.96955 0.52 
1 1 1 10  3  1  o 349.6983 3.719539  17089.32       363.4072 59.11234      -8.2   17039.31       512.1433 17140.04       515.7463 349.1237 5.250509 350.1530 5.271904 -1.029327      7.440485 0.22 
1 1 1 10  3  2  o 219.8889 3.492738  6756.593       214.5755 47.00252      -149.3 6756.593       214.5755 0.000000       0.000000 219.8889 3.492738 ?        ?        ?              ?        0.12 
1 1 1 10  3  3  o 263.7786 2.888614  9722.076       212.8824 73.04433      74.5   9679.992       299.6167 9764.980       302.5269 263.1773 4.074804 264.3295 4.096449 -1.152161      5.777969 0.21 
1 1 1 10  3  4  o 128.8125 1.979259  2318.172       71.23138 152.3417      128.4  2406.247       128.0968 2278.746       85.70401 131.1745 3.498373 127.7090 2.401976 3.465416       4.243595 0.22 
1 1 1 10  3  5  f 237.3141 2.647041  7869.050       175.5072 26.73450      -171.7 7796.056       245.8024 7944.970       250.6788 236.1857 3.724962 238.4296 3.763107 -2.243988      5.294933 0.08 
1 1 1 10  3  6  o 250.4795 2.777345  8766.838       194.3627 213.0173      104.3  8740.568       274.0341 8793.431       275.7142 250.0702 3.922220 250.8248 3.934393 -0.7546539     5.555471 0.56 
1 1 1 10  3  7  f 529.3541 6.387464  39212.45       944.6819 106.7095      -79.3  39741.27       1658.563 38958.51       1149.336 531.9700 11.15923 527.4137 7.799825 4.556274       13.61490 0.59 
1 1 1 10  3  8  o 413.9343 4.377520  23960.92       506.2562 134.3018      95.9   23903.23       713.7700 24019.31       718.1590 413.2183 6.182553 414.2172 6.205570 -0.9988708     8.759741 0.63 
1 1 1 10  3  9  o 250.4088 2.791221  8764.459       195.2785 33.29887      -75.7  8688.556       273.4818 8843.417       278.9300 249.2532 3.927144 251.4615 3.970204 -2.208389      5.584351 0.14 
1 1 1 10  3  10 o 112.2112 1.899335  1759.554       59.54544 64.09284      18.4   1787.854       73.51439 1705.571       101.5349 113.1002 2.326474 110.3891 3.295831 2.711029       4.034227 0.12 
1 1 1 10  3  11 o 202.6459 2.359465  5740.625       133.5863 88.43040      32.4   5807.553       190.6320 5676.048       187.2526 203.7517 3.348757 201.4335 3.327250 2.318237       4.720675 0.35 
1 1 1 10  3  12 f 97.63618 1.843556  1332.370       50.28958 34.40386      27.3   1310.494       60.99343 1378.818       88.87439 96.81902 2.254818 99.22012 3.210244 -2.401108      3.922993 0.07 
1 1 1 10  3  13 o 156.9092 1.988499  3441.584       87.17353 75.40493      123.1  3415.674       122.0131 3468.602       124.5913 156.2682 2.794635 157.4716 2.831877 -1.203384      3.978632 0.24 
1 1 1 10  3  14 o 135.4150 1.841657  2563.189       69.67653 176.5395      -109.4 2554.738       97.81926 2571.893       99.27179 135.1511 2.590562 135.6022 2.620283 -0.4510956     3.684684 0.46 
1 1 1 10  3  15 o 41.57939 2.236051  242.4453       25.88035 35.44246      92.6   234.1317       45.06261 246.5372       31.61418 40.67881 4.017337 41.89191 2.715737 -1.213097      4.849147 0.03 
1 1 1 10  3  16 o 190.3541 2.291264  5067.626       121.8563 24.72979      -9.0   5096.678       172.7265 5038.840       171.9380 190.7894 3.240365 189.7032 3.244041 1.086136       4.585168 0.09 
1 1 1 10  3  17 o 90.97698 1.697766  1157.061       43.15392 31.41660      -178.6 1153.596       59.89475 1160.801       62.22991 90.77943 2.363524 91.05584 2.448357 -0.2764130     3.403043 0.05 
1 1 1 10  3  18 o 77.86057 2.012501  848.4474       43.74216 31.53961      131.4  854.9854       53.04106 834.5477       77.33862 78.12676 2.432939 77.06117 3.602080 1.065590       4.346743 0.04 
1 1 1 10  3  19 o 116.0031 1.832530  1882.035       59.39247 35.11036      -61.4  1882.507       83.41116 1881.550       84.58848 115.9516 2.574759 115.9182 2.611852 0.3335571E-01  3.667582 0.08 
1 1 1 10  3  20 o 97.84601 2.084078  1340.008       56.97284 46.69474      -27.0  1344.737       68.65466 1329.547       102.1034 97.94391 2.510961 97.17897 3.767739 0.7649384      4.527780 0.09 
1 1 1 10  3  21 o 68.21346 1.822856  651.8020       34.70915 16.53712      -129.0 628.1380       47.29788 679.4169       51.09390 66.87626 2.535984 69.54178 2.634502 -2.665520      3.656749 0.03 
1 1 1 10  3  22 o 26.37546 3.086222  99.23751       22.31299 70.91286      107.9  78.08075       30.09177 125.0770       33.25558 23.00959 4.834795 29.43812 4.159099 -6.428526      6.377565 0.05 
1 1 1 10  3  23 o 39.31578 2.277891  217.8135       24.91420 36.17728      79.8   185.1038       34.23826 254.6258       36.32199 36.02142 3.443928 42.37412 3.089242 -6.352703      4.626451 0.04 
1 1 1 10  3  24 o 39.03217 2.197045  214.9099       23.86249 15.58045      175.2  200.7523       33.93424 228.7588       33.56215 37.49634 3.271945 40.10616 3.017340 -2.609821      4.450839 0.02 
1 1 1 10  3  25 o 56.96420 1.796084  456.4289       28.54936 55.99437      169.9  485.1201       40.65376 428.5117       40.10168 58.54583 2.491080 54.97987 2.618170 3.565964       3.613903 0.11 
1 1 1 10  3  26 o 26.79080 2.997652  103.5383       22.05346 31.04036      15.1   58.55202       42.23777 120.3987       25.85800 19.70973 6.557793 28.83295 3.267458 -9.123220      7.326727 0.03 
1 1 1 10  3  27 o 24.28836 2.486832  84.71767       16.63746 11.84438      -64.5  87.01297       22.98902 82.19334       24.10875 24.31215 3.483874 23.50611 3.800627 0.8060474      5.155787 0.01 
1 1 1 10  3  28 o 18.78657 2.791078  51.63967       14.20523 4.316932      -156.0 50.49721       18.88802 53.12729       21.55325 18.24758 3.827245 18.59237 4.243102 -0.3447876     5.714168 0.00 
1 1 1 10  3  30 o 9.859659 3.814233  10.32566       14.94432 9.446917      -9.8   -19.09338      27.27898 22.94108       17.86342 9.328594 4.336429 12.57956 4.265418 -3.250968      6.082632 0.00 
1 1 1 10  4  0  o 109.6628 1.512081  1680.064       46.32817 81.28850      -127.0 1680.039       65.56828 1680.088       65.46770 109.6586 2.140130 109.6602 2.136816 -0.1602173E-02 3.024259 0.10 
1 1 1 10  4  1  o 453.7665 4.756843  28781.20       603.0622 90.19673      -64.6  28607.22       847.1179 28959.97       858.7179 452.2579 6.704199 455.0336 6.754548 -2.775665      9.516837 0.43 
1 1 1 10  4  2  o 242.6344 3.097269  8226.208       209.9627 243.8111      92.8   8124.691       254.0852 8444.782       372.8294 241.1174 3.771725 245.7699 5.429634 -4.652557      6.611115 0.56 
1 1 1 10  4  3  f 245.8763 5.467237  8452.421       375.5738 142.7222      27.7   8452.421       375.5738 0.000000       0.000000 245.8763 5.467237 ?        ?        ?              ?        0.38 
1 1 1 10  4  4  o 264.8851 2.904462  9804.048       214.9483 27.79412      -176.6 9745.151       301.9630 9864.547       306.0436 264.0555 4.093057 265.6671 4.123203 -1.611664      5.809812 0.09 
1 1 1 10  4  5  o 185.3902 2.174755  4801.994       112.6440 53.04391      -139.9 4831.769       159.8211 4772.602       158.7892 185.9497 3.076293 184.8077 3.075318 1.142014       4.349846 0.12 
1 1 1 10  4  6  o 332.2534 3.563525  15428.57       330.7959 56.62088      -90.7  15269.25       462.8044 15594.97       472.9943 330.4570 5.012699 333.9596 5.069337 -3.502533      7.129189 0.24 
1 1 1 10  4  7  o 173.4814 2.085706  4205.073       101.0920 50.02975      144.1  4220.490       143.0226 4189.681       142.9089 173.7818 2.945706 173.1461 2.954171 0.6356812      4.171847 0.12 
1 1 1 10  4  8  o 116.3530 1.903788  1891.606       61.88809 86.97100      160.9  1879.355       104.0042 1898.322       77.00534 115.9078 3.214748 116.5525 2.364768 -0.6446915     3.990831 0.15 
1 1 1 10  4  9  o 121.9802 1.969700  2079.171       67.12745 52.36465      -98.1  2125.025       82.89736 1991.838       114.4049 123.3087 2.406224 119.3048 3.435805 4.003914       4.194600 0.11 
1 1 1 10  4  10 o 242.3186 2.716259  8208.871       183.8946 196.7596      25.5   8229.095       260.2832 8188.716       259.8497 242.5251 3.841303 241.9291 3.844353 0.5960236      5.434580 0.64 
1 1 1 10  4  11 o 233.2700 2.637573  7608.501       171.8993 102.5700      169.0  7685.956       245.2565 7533.710       241.0040 234.3444 3.745891 232.0151 3.717896 2.329376       5.277731 0.45 
1 1 1 10  4  12 o 111.9304 1.669844  1750.914       52.21976 119.2343      -101.4 1783.105       74.18542 1719.299       73.51888 112.9307 2.351234 110.8908 2.372971 2.039841       3.340552 0.28 
1 1 1 10  4  13 o 195.0346 2.661007  5320.118       145.0002 69.25652      175.0  5360.369       178.5599 5242.182       248.4656 195.7122 3.265542 193.3724 4.598974 2.339752       5.640419 0.27 
1 1 1 10  4  14 o 158.3206 2.330507  3505.015       103.0858 79.80668      17.7   3536.802       180.0302 3489.508       125.7399 158.8240 4.060457 157.9309 2.849674 0.8930511      4.960640 0.26 
1 1 1 10  4  15 o 176.6918 2.174742  4365.431       107.3582 102.7540      -164.8 4330.030       150.5708 4402.039       153.1160 175.8916 3.063973 177.3452 3.090226 -1.453629      4.351716 0.34 
1 1 1 10  4  16 o 186.3784 2.260935  4858.162       117.7320 69.34136      131.5  5011.307       170.1133 4717.377       163.1042 189.1816 3.218463 183.5547 3.180451 5.626877       4.524795 0.24 
1 1 1 10  4  17 o 28.21249 2.672550  112.3864       20.81464 53.50597      -18.4  149.5733       29.27680 74.37761       29.59854 32.51493 3.267002 22.58077 4.837246 9.934156       5.837144 0.03 
1 1 1 10  4  18 o 93.32930 1.724093  1217.888       44.95619 138.3373      179.5  1209.763       62.02020 1226.884       65.25866 92.94839 2.390237 93.59399 2.497858 -0.6455994     3.457243 0.23 
1 1 1 10  4  19 o 144.8896 2.830369  2941.129       114.5753 73.57412      18.1   3114.753       165.2925 2780.552       158.9608 148.8427 3.978363 140.6084 4.050612 8.234253       5.677573 0.21 
1 1 1 10  4  20 o 37.21233 2.471072  194.8407       25.54558 47.13244      -28.4  186.7199       34.93280 204.1753       37.45248 36.29293 3.487986 37.95304 3.574098 -1.660114      4.994019 0.04 
1 1 1 10  4  21 o 51.62760 2.016695  373.8875       29.03333 104.2351      149.0  369.2646       40.83078 378.6155       41.29176 51.19907 2.865838 51.84585 2.861716 -0.6467857     4.049993 0.13 
1 1 1 10  4  22 o 11.37786 4.393766  12.09503       19.80481 58.30367      -10.9  -13.37471      27.44310 39.77633       28.60976 10.17019 4.582082 16.82489 5.384309 -6.654700      7.070096 0.02 
1 1 1 10  4  23 o 46.23233 2.286270  300.9948       29.43980 30.00957      162.5  292.6365       37.15033 315.1038       48.26704 45.46500 2.940425 47.00709 3.705096 -1.542088      4.730099 0.04 
1 1 1 10  4  24 o 15.05531 4.273366  33.35297       18.80777 19.33581      -150.9 30.92013       26.58761 35.78969       26.60882 15.15278 5.202329 15.92337 5.200790 -0.7705889     7.356116 0.01 
1 1 1 10  4  25 f 27.25586 2.513739  105.8842       18.92663 7.752626      5.0    110.3556       26.59673 101.2969       26.93916 27.57167 3.533803 26.32969 3.769491 1.241983       5.166897 0.01 
1 1 1 10  4  26 o 26.64857 2.407089  101.3587       17.72858 11.28570      -117.9 117.0093       25.01979 85.57693       25.12453 28.42790 3.205979 24.05390 3.869779 4.374002       5.025286 0.01 
1 1 1 10  4  27 o 12.50105 4.909515  15.71304       25.05965 32.04259      -82.2  28.87497       33.75512 -0.4487842     37.40460 15.23192 5.772041 12.77425 5.570306 2.457664       8.021519 0.01 
1 1 1 10  4  28 f 11.47860 3.634884  19.15008       13.06688 9.569947      -97.1  30.59681       17.75385 5.620304       19.30177 14.20503 4.188431 10.08284 4.180706 4.122190       5.917876 0.00 
1 1 1 10  4  29 o 27.97814 2.782731  113.8047       21.46402 10.41169      79.5   113.8047       21.46402 0.000000       0.000000 27.97814 2.782731 ?        ?        ?              ?        0.01 
1 1 1 10  4  30 o 29.10536 2.853496  123.7109       22.90602 8.316329      -114.0 74.74644       32.44775 172.3522       32.34053 21.36743 5.426068 34.08062 3.443671 -12.71320      6.426591 0.01 
1 1 1 10  5  0  o 305.1422 3.280957  13011.10       279.7137 169.0705      -32.0  13122.88       399.3251 12903.43       391.9284 306.4038 4.664679 303.8329 4.617013 2.570862       6.563234 0.52 
1 1 1 10  5  1  f 88.12812 1.388879  1085.008       34.19713 85.94122      -171.8 1074.060       48.17651 1096.127       48.54975 87.68001 1.966636 88.57613 1.961821 -0.8961258     2.777841 0.09 
1 1 1 10  5  2  o 356.7486 4.383898  17788.67       436.9518 102.1353      -160.3 17374.63       739.8141 18010.47       541.4877 352.3855 7.514390 358.9150 5.399905 -6.529480      9.253380 0.39 
1 1 1 10  5  3  o 305.7808 3.800501  13067.34       324.6848 76.95182      131.2  13146.16       400.1549 12915.44       555.4968 306.6682 4.670340 303.8708 6.543071 2.797394       8.038897 0.27 
1 1 1 10  5  4  o 102.0186 1.526613  1454.023       43.51299 131.9924      27.4   1582.378       63.92486 1343.205       59.39756 106.4224 2.149939 98.05020 2.168250 8.372162       3.053447 0.16 
1 1 1 10  5  5  o 162.5909 1.985401  3693.457       90.18938 38.37093      -157.3 3613.672       124.6906 3780.997       130.6093 160.8146 2.775219 164.4946 2.841918 -3.679932      3.972196 0.08 
1 1 1 10  5  6  o 173.3862 2.081157  4200.360       100.8162 88.37408      -95.8  4146.840       140.4623 4257.228       144.7874 172.2634 2.918474 174.5401 2.969099 -2.276688      4.163297 0.20 
1 1 1 10  5  7  o 112.7360 1.632023  1775.681       51.40431 110.4007      -135.4 1756.950       71.60323 1795.602       73.84180 112.1324 2.285549 113.3586 2.331510 -1.226143      3.264915 0.18 
1 1 1 10  5  8  o 212.7605 2.810424  6326.881       167.0604 22.22631      56.9   6284.211       202.9137 6416.659       294.3302 212.0149 3.425581 214.1492 4.919347 -2.134338      5.994545 0.07 
1 1 1 10  5  9  o 181.3291 2.168056  4595.056       109.8371 168.4231      -179.1 4589.787       155.1857 4600.345       155.4809 181.1887 3.065559 181.3968 3.067867 -0.2081604     4.336987 0.47 
1 1 1 10  5  10 o 319.9557 3.989925  14326.22       356.6691 165.6412      60.0   14259.88       612.6512 14360.24       438.6724 318.6565 6.881447 320.1904 4.903669 -1.533936      8.449869 0.69 
1 1 1 10  5  11 o 206.6586 2.398373  5970.924       138.4781 71.93719      -99.9  6041.977       197.4442 5902.137       194.2695 207.7990 3.400870 205.3818 3.385570 2.417282       4.798750 0.31 
1 1 1 10  5  12 o 90.57385 1.840167  1146.625       46.56622 53.31919      -151.9 1217.255       82.92829 1114.099       56.27606 93.21703 3.188868 89.23921 2.258949 3.977814       3.907906 0.10 
1 1 1 10  5  13 o 267.4216 2.966382  10005.54       221.6330 60.94314      17.5   10012.27       313.3189 9998.798       313.5539 267.3065 4.195331 267.1254 4.201325 0.1811523      5.937334 0.33 
1 1 1 10  5  14 o 177.8514 2.496497  4423.939       124.0507 75.62137      122.4  4391.579       150.8040 4491.662       218.1582 177.1485 3.046945 178.9904 4.362455 -1.841919      5.321174 0.28 
1 1 1 10  5  15 o 45.47222 1.809904  289.5043       22.94796 57.02194      -166.8 305.4536       31.57295 271.6433       33.41169 46.66919 2.429811 43.97842 2.732745 2.690769       3.656757 0.05 
1 1 1 10  5  16 o 71.34159 1.638420  711.4390       32.65720 70.84396      -146.7 771.8669       46.16398 650.9047       46.20455 74.25669 2.227656 68.17038 2.429816 6.086311       3.296431 0.10 
1 1 1 10  5  17 o 170.4353 2.151911  4062.910       102.4695 52.05993      89.0   3982.456       141.0651 4152.786       149.0956 168.6418 2.993943 172.1957 3.099072 -3.553955      4.309053 0.16 
1 1 1 10  5  18 o 111.8409 2.060478  1749.674       64.38420 49.54507      -49.5  1753.187       77.51146 1741.856       115.6308 111.9200 2.478834 111.3628 3.721629 0.5571671      4.471593 0.10 
1 1 1 10  5  19 o 174.1323 3.144172  4251.783       152.9666 21.58280      -15.7  0.000000       0.000000 4251.783       152.9666 ?        ?        174.1323 3.144172 ?              ?        0.08 
1 1 1 10  5  20 o 150.5887 2.353929  3176.558       99.03680 48.16026      -144.1 3240.795       171.0117 3144.142       121.4817 151.6479 4.039853 149.7114 2.904326 1.936523       4.975492 0.15 
1 1 1 10  5  21 o 29.09405 2.848256  120.0200       22.85600 20.34097      163.4  120.9106       31.88166 119.0784       32.78376 28.98832 4.046594 28.73018 4.209032 0.2581444      5.838738 0.02 
1 1 1 10  5  22 o 28.69473 2.845316  116.9552       22.51085 51.95926      8.2    94.03930       30.16439 145.7593       33.81833 25.38047 4.414053 31.86590 3.878303 -6.485437      5.875806 0.04 
1 1 1 10  5  23 o 28.11299 2.832177  112.5012       21.94242 44.10406      -154.1 102.3911       29.82738 124.4258       32.39379 26.51476 4.163427 29.30952 4.065170 -2.794764      5.818912 0.04 
1 1 1 10  5  24 o 14.14509 5.492350  19.76560       31.07364 20.89280      -99.9  0.000000       0.000000 19.76560       31.07364 ?        ?        14.14509 5.492350 ?              ?        0.01 
1 1 1 10  5  25 o 25.04752 2.593530  89.72808       17.88729 53.48579      16.6   79.16762       25.49609 99.96414       25.10144 23.10870 4.099095 26.21249 3.516114 -3.103786      5.400522 0.04 
1 1 1 10  5  26 o 26.10007 2.985280  98.44331       21.37780 35.08930      -159.6 106.1301       24.53305 74.19262       43.57525 27.00943 3.320887 21.67118 6.602194 5.338251       7.390349 0.03 
1 1 1 10  5  27 o 20.95195 2.792507  63.81969       15.94002 27.79388      140.5  67.30809       21.30718 59.38601       24.02126 21.22466 3.729165 19.66420 4.473474 1.560457       5.823971 0.02 
1 1 1 10  5  28 o 29.93101 2.391046  128.5253       19.82881 28.01754      2.0    112.1579       34.40970 136.6626       24.26228 26.93995 4.744911 30.69962 2.861667 -3.759670      5.541058 0.03 
1 1 1 10  5  29 o 21.95846 2.892919  70.76090       17.31668 10.28013      -139.0 46.48258       30.78199 82.00173       20.94530 17.14330 5.593421 23.51353 3.277215 -6.370235      6.482784 0.01 
1 1 1 10  5  30 f 24.93508 2.656379  90.56333       18.22138 6.590817      55.3   86.20476       32.32032 92.59415       22.06170 23.12176 5.136652 24.97624 3.237671 -1.854479      6.071878 0.01 
1 1 1 10  6  0  o 395.8315 4.825119  21902.47       533.6163 183.2863      -179.6 21904.49       926.0105 21901.47       652.9243 395.5821 8.378541 395.7563 5.905057 -0.1742249     10.25035 0.65 
1 1 1 10  6  1  o 544.5119 5.673623  41457.66       863.1348 69.84789      51.8   41486.54       1221.738 41428.89       1219.579 544.4442 8.031819 544.0668 8.023185 0.3773804      11.35260 0.41 
1 1 1 10  6  2  o 385.9465 4.082757  20818.67       440.2421 60.40245      101.7  20924.08       625.8821 20715.45       619.3618 386.8242 5.791193 384.8931 5.759615 1.931122       8.167686 0.28 
1 1 1 10  6  3  o 259.0925 2.847173  9379.972       206.1007 231.0645      -69.4  9233.083       286.8087 9536.814       296.3671 257.0240 3.993998 261.2151 4.060887 -4.191132      5.695860 0.59 
1 1 1 10  6  4  o 218.0284 2.844955  6642.424       173.3003 48.35247      49.1   6772.405       216.2366 6409.021       289.7622 220.1352 3.515838 214.1075 4.843944 6.027786       5.985392 0.14 
1 1 1 10  6  5  o 94.37916 1.514022  1244.432       39.92262 84.11530      -131.1 1243.287       55.50729 1245.659       57.46163 94.33187 2.106108 94.42125 2.178198 -0.8937836E-01 3.029891 0.11 
1 1 1 10  6  6  o 355.0528 3.793348  17621.89       376.2933 152.4037      64.3   17304.53       521.8640 17965.59       543.0886 351.7301 5.310519 358.3755 5.424024 -6.645447      7.590892 0.60 
1 1 1 10  6  7  o 561.2258 6.768650  44117.32       1061.330 62.87631      17.8   44205.57       1302.126 43942.66       1831.915 561.4116 8.301579 558.6291 11.73738 2.782471       14.37645 0.48 
1 1 1 10  6  8  o 204.6837 2.364246  5855.012       135.2031 150.6403      136.1  5828.799       189.8395 5881.993       192.6026 204.1834 3.327786 205.1113 3.360948 -0.9278870     4.729708 0.47 
1 1 1 10  6  9  o 64.86481 1.493012  587.8845       27.05724 40.14331      -76.1  596.7411       37.17051 577.9024       39.46160 65.31375 2.039462 64.26609 2.201017 1.047661       3.000647 0.05 
1 1 1 10  6  10 o 287.4833 3.144449  11559.46       252.5620 149.5400      -111.4 11665.00       360.1195 11457.29       354.3048 288.6135 4.466005 286.0374 4.433466 2.576019       6.292918 0.67 
1 1 1 10  6  11 o 64.98760 2.221427  591.1142       40.27491 78.57487      81.8   0.000000       0.000000 591.1142       40.27491 ?        ?        64.98760 2.221427 ?              ?        0.11 
1 1 1 10  6  12 o 87.48517 1.558489  1069.608       38.09334 49.11240      150.0  1096.707       53.59367 1041.938       54.15495 88.56990 2.165791 86.29823 2.247995 2.271675       3.121559 0.09 
1 1 1 10  6  14 o 269.8769 3.459320  10198.60       260.8358 22.23349      122.0  10014.57       440.7759 10297.78       323.5733 266.8252 5.912623 271.0174 4.273313 -4.192169      7.295225 0.13 
1 1 1 10  6  15 o 92.40949 1.862876  1193.824       48.09626 52.54860      132.2  1195.797       58.61386 1189.756       84.14931 92.46908 2.268783 92.12192 3.274675 0.3471603      3.983826 0.09 
1 1 1 10  6  16 o 116.5582 1.752548  1899.284       57.07207 63.13721      -28.2  1883.979       79.15018 1915.861       82.37028 116.0470 2.441221 117.0193 2.519429 -0.9722977     3.508145 0.14 
1 1 1 10  6  17 o 137.6256 2.204495  2649.554       84.76547 58.98163      -70.6  2626.304       101.7602 2702.254       153.2040 136.9778 2.658992 138.7215 3.956941 -1.743668      4.767349 0.15 
1 1 1 10  6  18 f 172.1184 2.172626  4144.742       104.4776 40.44606      85.4   4093.697       145.1932 4199.553       150.4544 170.9305 3.040295 173.1143 3.110721 -2.183792      4.349710 0.13 
1 1 1 10  6  19 o 37.62094 2.729940  199.3403       28.49895 40.02003      1.6    227.7937       33.04301 116.7030       56.31196 40.20266 2.962617 28.08407 7.157014 12.11859       7.745964 0.03 
1 1 1 10  6  20 o 53.93478 1.965754  407.7428       29.57208 27.61495      163.8  421.4657       41.04124 392.9248       42.64745 54.75652 2.690953 52.83824 2.900030 1.918282       3.956185 0.03 
1 1 1 10  6  21 o 68.84256 2.071446  664.7252       39.79670 48.64894      42.3   698.9575       68.73328 647.4616       48.81078 70.33455 3.508820 67.86667 2.578928 2.467880       4.354617 0.09 
1 1 1 10  6  22 o 37.23139 2.281304  195.3028       23.61637 21.61476      -64.3  198.7633       31.72640 191.0027       35.36650 37.43538 3.060064 36.60651 3.500574 0.8288689      4.649517 0.02 
1 1 1 10  6  23 o 59.82464 1.846093  502.4753       30.81942 9.912063      7.3    525.0383       42.73305 478.0182       44.49055 61.02606 2.511695 58.17227 2.745161 2.853790       3.720822 0.02 
1 1 1 10  6  24 o 18.61919 3.720942  51.15009       18.67901 16.08763      -64.0  77.47202       26.27501 24.25508       26.55950 22.88126 4.267026 14.12300 5.164242 8.758253       6.699023 0.01 
1 1 1 10  6  25 o 11.21019 4.545009  8.758696       22.17157 23.56430      106.8  8.758696       22.17157 0.000000       0.000000 11.21019 4.545009 ?        ?        ?              ?        0.01 
1 1 1 10  6  26 o 11.10399 3.871396  16.27776       14.74729 13.62029      -16.6  14.45278       20.30459 18.31532       21.45454 11.63414 4.460212 12.40758 4.622794 -0.7734413     6.423684 0.00 
1 1 1 10  6  27 o 16.64702 3.396185  41.48529       15.26007 31.59893      -161.5 24.15276       19.84186 66.58158       23.87570 13.11561 4.494450 20.90508 4.233183 -7.789467      6.174133 0.02 
1 1 1 10  6  28 o 6.863686 3.098776  -5.876559      12.62642 8.349131      -58.1  28.76255       17.53409 -43.18557      18.19729 13.79131 4.185285 5.808493 2.886980 7.982818       5.084414 0.00 
1 1 1 10  6  29 o 9.539472 3.780013  8.364372       14.97488 21.14718      20.8   -49.61452      26.36555 35.97475       18.19441 7.436945 3.654787 15.23075 4.159318 -7.793810      5.536911 0.01 
1 1 1 10  6  30 o 15.15540 3.837072  35.53230       16.26038 24.26962      -173.0 5.784542       27.77211 51.04909       20.05778 11.52750 4.910131 18.12155 4.062301 -6.594046      6.372729 0.01 
1 1 1 10  7  0  o 488.7274 5.108454  33393.46       697.5366 77.96844      64.3   33496.27       989.7897 33292.02       983.1749 489.2819 7.240572 487.7907 7.214171 1.491211       10.22106 0.43 
1 1 1 10  7  1  o 283.4238 3.546525  11225.97       280.8344 22.33219      5.0    11964.40       515.7676 10914.79       334.8199 292.4725 6.311872 279.4426 4.288525 13.02994       7.630935 0.08 
1 1 1 10  7  3  o 268.0931 2.935286  10043.40       219.8603 121.6546      71.0   10099.83       312.8170 9988.302       309.0756 268.8049 4.165261 267.3177 4.138340 1.487244       5.871563 0.40 
1 1 1 10  7  4  o 432.8686 4.553647  26195.84       550.7142 68.84102      -145.1 26141.74       776.8028 26250.50       780.8681 432.2533 6.432231 433.1494 6.452516 -0.8961182     9.110904 0.38 
1 1 1 10  7  5  o 144.0533 2.124318  2899.426       85.49752 138.4075      21.6   2927.871       104.4483 2841.663       148.8422 144.7514 2.582664 142.5328 3.740899 2.218567       4.545820 0.26 
1 1 1 10  7  6  o 89.46249 3.012117  1119.860       75.18026 86.61221      101.4  0.000000       0.000000 1119.860       75.18026 ?        ?        89.46249 3.012117 ?              ?        0.11 
1 1 1 10  7  7  o 62.26822 1.978456  542.3329       34.37574 77.04332      111.2  542.3329       34.37574 0.000000       0.000000 62.26822 1.978456 ?        ?        ?              ?        0.08 
1 1 1 10  7  8  o 166.6741 2.037079  3882.129       94.86082 17.01747      58.5   3873.134       133.0434 3891.431       135.2918 166.4524 2.860832 166.8434 2.902361 -0.3910065     4.075298 0.05 
1 1 1 10  7  9  o 147.3387 2.684299  3034.981       110.4990 17.76589      -77.8  0.000000       0.000000 3034.981       110.4990 ?        ?        147.3387 2.684299 ?              ?        0.05 
1 1 1 10  7  10 o 123.1817 2.007859  2120.877       69.10194 80.27846      -66.3  2188.539       123.6943 2090.180       83.31527 125.0073 3.545213 122.2707 2.438884 2.736588       4.303102 0.22 
1 1 1 10  7  11 o 105.7934 1.613643  1564.157       47.69543 69.80370      82.1   1539.858       66.10039 1590.550       68.88905 104.9475 2.254349 106.6587 2.311763 -1.711182      3.228984 0.17 
1 1 1 10  7  12 o 105.1640 1.871092  1545.890       54.97599 76.78297      52.3   1554.130       91.18542 1541.185       68.90826 105.3426 3.101584 104.9855 2.349261 0.3571625      3.890868 0.18 
1 1 1 10  7  13 o 194.8412 2.306867  5308.630       125.5782 40.88768      -156.2 5268.768       175.7009 5350.259       179.5504 194.0127 3.241403 195.5017 3.287192 -1.489059      4.616527 0.18 
1 1 1 10  7  14 o 63.44785 1.594774  563.0095       28.24767 102.4647      134.8  557.3489       38.01786 569.9861       42.20609 63.09738 2.159763 63.79573 2.372082 -0.6983490     3.208013 0.14 
1 1 1 10  7  15 f 117.3521 1.742734  1925.139       57.13901 36.19970      -59.3  1907.555       78.84814 1944.586       82.91901 116.7778 2.416687 117.8992 2.517285 -1.121422      3.489571 0.08 
1 1 1 10  7  16 o 24.16455 3.323961  83.32701       21.84723 53.72221      93.1   94.92004       25.57865 52.05897       42.00775 25.76927 3.655189 19.70392 6.539434 6.065355       7.491635 0.03 
1 1 1 10  7  17 o 175.8390 2.513958  4327.438       123.5049 115.8824      49.5   4262.007       149.0712 4470.654       220.5463 174.4256 3.058952 178.3724 4.425488 -3.946854      5.379790 0.37 
1 1 1 10  7  18 o 48.39684 1.971227  328.1786       26.59835 61.02917      -89.8  297.0591       34.97315 370.8746       40.96494 45.97416 2.735127 51.37411 2.865374 -5.399952      3.961223 0.06 
1 1 1 10  7  19 o 153.1404 2.391461  3284.244       102.3208 75.66209      165.2  3172.045       170.7751 3347.079       127.7999 150.0948 4.076152 154.4968 2.960741 -4.401978      5.037956 0.23 
1 1 1 10  7  20 o 150.1814 2.036077  3158.327       85.43212 32.82391      89.8   3219.805       120.9476 3097.109       120.6913 151.4597 2.858180 148.5334 2.908312 2.926254       4.077680 0.11 
1 1 1 10  7  21 o 72.05263 1.774404  727.0291       35.72015 25.85339      58.1   745.4583       49.32842 706.7120       51.79352 72.84217 2.427227 70.88824 2.619619 1.953934       3.571251 0.05 
1 1 1 10  7  22 o 31.71340 3.842538  144.5362       33.35283 65.68607      -98.0  0.000000       0.000000 144.5362       33.35283 ?        ?        31.71340 3.842538 ?              ?        0.06 
1 1 1 10  7  23 o 59.31732 1.828624  494.0911       30.26899 46.95965      63.3   530.6286       42.42671 456.2142       43.19732 61.34150 2.480681 56.81292 2.729424 4.528576       3.688297 0.08 
1 1 1 10  7  24 o 9.102636 4.042902  -6.563499      20.56186 7.543633      174.4  -3.249505      22.55149 -22.89754      50.06638 9.918902 4.325195 13.49255 6.123116 -3.573646      7.496657 0.00 
1 1 1 10  7  25 f 31.19483 2.244728  138.1585       19.43317 5.979241      -130.1 116.5514       26.33391 163.9950       28.79615 28.33554 3.393823 33.77301 3.085843 -5.437479      4.586988 0.01 
1 1 1 10  7  26 o 15.48950 3.828525  36.18425       16.47244 21.21846      64.9   28.99874       20.45475 49.44265       27.78505 14.11328 4.556166 17.91950 5.227829 -3.806221      6.934613 0.01 
1 1 1 10  7  27 o 7.249102 3.280740  -7.002793      14.25447 2.776178      30.1   -30.28816      20.68500 14.05546       19.67094 7.147967 3.449337 11.37979 4.383014 -4.231818      5.577520 0.00 
1 1 1 10  7  28 f 29.22133 4.527854  131.2169       35.77108 28.56410      -140.4 131.2169       35.77108 0.000000       0.000000 29.22133 4.527854 ?        ?        ?              ?        0.03 
1 1 1 10  7  29 o 23.20549 2.730581  78.67196       17.36494 6.153462      -27.2  65.25513       30.19231 85.30392       21.22719 20.02201 5.310876 23.96573 3.254229 -3.943716      6.228597 0.00 
1 1 1 10  8  0  o 449.6219 4.715330  28261.47       592.3391 75.47707      -112.7 28740.82       852.8589 27814.77       823.3102 453.2458 6.734922 445.8965 6.608739 7.349274       9.435815 0.41 
1 1 1 10  8  1  f 209.3130 2.371656  6121.478       138.6943 162.0458      -172.0 6116.423       196.1570 6126.531       196.1298 209.2065 3.355968 209.3793 3.352733 -0.1728668     4.743769 0.41 
1 1 1 10  8  2  o 338.1449 4.164098  15982.88       393.4002 167.3284      14.9   16396.86       697.1951 15789.50       476.5044 342.2776 7.290629 336.0426 5.075300 6.234985       8.883240 0.62 
1 1 1 10  8  3  o 165.8906 1.995454  3844.951       92.48565 33.63388      122.5  3750.606       127.8349 3948.569       133.9695 163.8307 2.792824 168.0976 2.852553 -4.266953      3.992108 0.08 
1 1 1 10  8  4  f 377.4811 4.627940  19923.73       488.0832 49.01960      107.6  20150.96       604.5247 19498.24       827.2214 379.5374 5.700968 373.0961 7.935791 6.441284       9.771275 0.25 
1 1 1 10  8  5  o 223.2178 2.520057  6962.738       157.1629 78.24549      -133.4 6919.019       220.4604 7007.916       224.1084 222.4803 3.546730 223.9035 3.582501 -1.423203      5.041191 0.25 
1 1 1 10  8  6  o 241.7274 2.693738  8166.433       181.9249 53.68190      150.7  8153.491       256.4499 8179.543       258.1195 241.4807 3.801099 241.8651 3.819765 -0.3843994     5.388781 0.21 
1 1 1 10  8  7  o 190.0825 2.562321  5049.980       136.0775 58.44884      -16.7  5139.758       169.1079 4885.064       229.1985 191.7390 3.156768 186.8595 4.390214 4.879517       5.407325 0.20 
1 1 1 10  8  8  o 281.1472 4.342941  11062.68       341.1368 60.77368      -6.2   11062.68       341.1368 0.000000       0.000000 281.1472 4.342941 ?        ?        ?              ?        0.30 
1 1 1 10  8  9  o 184.9646 2.551382  4783.150       131.8484 93.36000      83.1   4741.835       227.8227 4803.957       161.6745 184.0121 4.431389 185.3287 3.122398 -1.316605      5.420938 0.36 
1 1 1 10  8  10 o 132.1477 1.777965  2440.683       65.64380 1.434572      104.4  2408.275       90.93932 2475.941       94.85301 131.2373 2.480183 133.0645 2.551396 -1.827286      3.558220 0.00 
1 1 1 10  8  11 o 69.62994 1.495369  677.5444       29.09076 80.13866      -41.9  667.7533       39.22231 689.5162       43.37091 69.08398 2.034315 70.19170 2.214346 -1.107727      3.006953 0.13 
1 1 1 10  8  12 o 130.3551 1.781718  2375.151       64.89001 95.88367      128.0  2414.761       91.61592 2335.276       91.92150 131.4006 2.495530 129.2168 2.546169 2.183762       3.565199 0.27 
1 1 1 10  8  13 o 164.5545 2.358398  3786.879       108.4271 33.34350      77.0   3901.558       187.8650 3729.598       132.7730 166.8504 4.030025 163.2580 2.910882 3.592407       4.971352 0.13 
1 1 1 10  8  14 o 144.1548 2.203237  2906.005       88.73625 130.5293      -64.8  2877.126       106.5119 2971.524       160.4328 143.4023 2.658466 145.5484 3.948903 -2.146118      4.760386 0.37 
1 1 1 10  8  15 o 71.84447 1.604769  721.5009       32.21192 78.75917      95.6   756.9766       44.31857 681.7720       46.90002 73.53950 2.159359 69.76990 2.409608 3.769600       3.235590 0.11 
1 1 1 10  8  16 o 165.1034 2.094288  3812.520       96.60583 82.28928      -27.5  3793.288       134.5244 3833.000       138.8194 164.5930 2.925357 165.4419 3.003267 -0.8489380     4.192532 0.26 
1 1 1 10  8  17 o 90.02489 1.689551  1133.189       42.49568 75.08719      -157.6 1095.010       57.30195 1179.848       63.34777 88.42931 2.321336 91.77873 2.472717 -3.349426      3.391597 0.13 
1 1 1 10  8  18 o 104.9784 2.478963  1543.059       72.70778 77.03574      131.8  1482.707       100.7146 1608.748       105.0725 102.7264 3.514307 107.0075 3.519289 -4.281189      4.973504 0.16 
1 1 1 10  8  19 o 75.80209 1.736671  803.8315       36.77982 40.19746      46.3   799.6835       50.02071 808.7137       54.26748 75.52242 2.373573 75.92532 2.561915 -0.4029007     3.492458 0.07 
1 1 1 10  8  20 o 54.64936 2.183044  419.1491       33.26471 43.09475      -122.1 392.8023       37.79533 509.7043       70.06969 52.85325 2.567181 59.91986 4.212350 -7.066616      4.932982 0.06 
1 1 1 10  8  21 o 29.39129 2.666078  122.3817       21.65493 5.230932      -11.3  122.1174       28.58106 122.7379       33.18044 29.19725 3.578413 29.13992 4.196339 0.5733490E-01  5.514915 0.00 
1 1 1 10  8  22 o 78.63935 1.740160  866.7086       38.23313 23.97362      -147.3 886.3870       53.03537 845.4165       55.16724 79.37673 2.394188 77.48175 2.551901 1.894981       3.499191 0.06 
1 1 1 10  8  23 o 49.38062 2.963739  346.0135       40.70090 14.21913      -11.1  410.3988       54.17588 262.5865       61.66885 53.59071 3.639910 42.22552 5.347035 11.36518       6.468364 0.02 
1 1 1 10  8  24 o 25.09063 2.712981  90.13548       18.71606 21.59211      170.0  85.47153       25.75371 95.35571       27.24634 24.09900 3.962593 25.48603 3.954524 -1.387026      5.598250 0.02 
1 1 1 10  8  25 o 20.41988 3.093721  60.80903       17.09780 21.64909      123.5  52.57709       23.01693 70.94395       25.53918 18.60983 4.480805 21.70484 4.362996 -3.095009      6.254066 0.02 
1 1 1 10  8  26 o 17.65720 3.564205  46.65026       16.97641 12.85539      -106.3 80.97213       25.86124 20.66137       22.50390 23.19591 4.142516 12.86515 4.745353 10.33077       6.299112 0.01 
1 1 1 10  8  27 o 17.23510 3.369191  44.50484       15.64199 29.42172      127.7  52.34758       19.31984 29.58156       26.65027 18.56717 3.850747 14.54260 5.192358 4.024571       6.464429 0.02 
1 1 1 10  8  28 o 9.251721 3.766483  6.115760       15.30020 5.055891      -55.4  21.71352       30.22721 0.7428424      17.74076 13.73144 5.392220 9.061450 3.893471 4.669992       6.650951 0.00 
1 1 1 10  8  29 o 13.82705 3.886789  29.45589       15.63661 13.52322      -37.8  9.573426       26.40577 40.19297       19.40469 11.71699 4.876759 16.01048 4.262657 -4.293489      6.477115 0.01 
1 1 1 10  9  1  o 303.3540 3.269644  12860.49       277.1156 94.63540      80.7   13016.77       396.8406 12711.75       387.1407 305.1277 4.655041 301.5348 4.595371 3.592957       6.541165 0.39 
1 1 1 10  9  2  o 383.3745 4.060459  20545.57       434.9198 54.93740      -44.3  20306.80       607.8271 20796.06       622.5769 381.0157 5.709872 385.5721 5.779317 -4.556458      8.124232 0.30 
1 1 1 10  9  3  o 141.6324 2.542638  2803.054       100.6139 102.0673      3.5    3196.871       153.0955 2503.643       133.4900 151.2325 3.623318 133.7881 3.574454 17.44440       5.089711 0.21 
1 1 1 10  9  4  o 304.7545 3.289625  12981.48       280.0963 77.00007      -92.7  12912.95       393.6863 13051.72       398.5912 303.8652 4.637229 305.4912 4.670014 -1.626007      6.581255 0.34 
1 1 1 10  9  5  o 406.9554 4.302708  23161.93       489.2148 78.61028      70.9   23116.99       690.3023 23207.28       693.4165 406.3273 6.080685 407.1177 6.096258 -0.7904358     8.610407 0.47 
1 1 1 10  9  6  o 134.6330 1.761374  2532.715       66.25429 87.71902      -56.0  2538.635       93.08885 2526.637       94.31869 134.7749 2.472168 134.4550 2.510787 0.3198395      3.523587 0.21 
1 1 1 10  9  7  o 149.6198 1.888879  3128.272       78.95940 110.6677      26.7   3030.257       108.1622 3240.101       115.5328 147.2339 2.629400 152.2432 2.716166 -5.009293      3.780384 0.31 
1 1 1 10  9  8  o 140.2583 2.086441  2749.544       81.76089 65.28614      -70.1  2755.070       100.2075 2738.539       141.4131 140.3812 2.554938 139.8586 3.622059 0.5226593      4.432496 0.18 
1 1 1 10  9  9  o 324.6951 3.504654  14754.01       317.9302 86.97083      102.0  14642.23       445.4597 14870.07       453.9016 323.1791 4.933491 325.6709 4.988523 -2.491791      7.016031 0.55 
1 1 1 10  9  11 o 55.33073 2.278039  428.7965       35.14054 65.49794      -40.6  0.000000       0.000000 428.7965       35.14054 ?        ?        55.33073 2.278039 ?              ?        0.09 
1 1 1 10  9  12 o 88.75018 1.547574  1100.838       38.37350 46.54681      -133.0 1106.333       52.78781 1094.681       55.88082 88.95288 2.124041 88.44909 2.263161 0.5037918      3.103779 0.10 
1 1 1 10  9  13 o 22.51576 2.918635  72.12923       17.92860 83.16913      28.7   71.11836       19.91743 76.44609       41.15951 22.29926 3.296113 22.93093 6.253314 -0.6316757     7.068826 0.04 
1 1 1 10  9  14 o 87.23953 1.599231  1063.809       38.97943 97.07397      2.0    1064.024       53.49846 1063.565       56.91006 87.19794 2.197710 87.16904 2.338883 0.2889252E-01  3.209409 0.17 
1 1 1 10  9  15 o 43.75760 2.436773  268.7112       29.67295 59.52988      -166.4 297.1524       38.63979 227.8296       46.32602 45.96842 3.025418 40.07774 4.199529 5.890682       5.175828 0.05 
1 1 1 10  9  16 o 170.5894 2.135552  4070.695       101.7825 24.25811      -9.5   4039.662       141.3478 4104.115       146.6848 169.8301 2.978953 171.1661 3.067302 -1.335999      4.275805 0.08 
1 1 1 10  9  17 o 62.23882 2.092384  542.5417       36.33253 72.89743      -86.0  546.7528       60.21047 540.1302       45.56264 62.33921 3.470706 62.05303 2.634050 0.2861748      4.357065 0.09 
1 1 1 10  9  18 o 126.3637 1.863986  2233.813       65.80755 121.6681      139.3  2205.866       90.13452 2265.715       96.30330 125.4899 2.570819 127.1616 2.710656 -1.671684      3.735876 0.32 
1 1 1 10  9  19 o 142.8453 2.249077  2858.109       89.75965 72.82906      -7.2   2798.631       107.5723 2994.441       162.8614 141.2624 2.725607 145.7358 4.003619 -4.473373      4.843336 0.23 
1 1 1 10  9  20 o 89.23940 1.740553  1114.924       43.39651 24.24872      -103.5 1096.606       57.93818 1138.334       65.49883 88.39330 2.348116 90.01191 2.607237 -1.618607      3.508751 0.06 
1 1 1 10  9  21 o 41.46106 2.084816  241.7083       24.07261 21.79595      102.5  228.0616       31.53573 260.7635       37.26456 40.15893 2.828768 42.89929 3.130653 -2.740360      4.219351 0.03 
1 1 1 10  9  22 o 43.25978 2.404017  263.9963       28.94151 32.53959      -130.1 266.1139       33.05909 257.0483       59.88158 43.37027 2.742315 41.93802 5.223542 1.432251       5.899634 0.05 
1 1 1 10  9  23 o 69.46939 2.049156  679.1134       39.72870 54.50771      57.6   686.3534       66.69442 675.1315       49.46179 69.37846 3.451595 69.12269 2.565622 0.2557755      4.300689 0.13 
1 1 1 10  9  24 o 58.78698 2.066422  487.5457       33.88715 29.65486      168.4  644.1486       60.92401 417.3914       40.77704 67.11083 3.259008 54.19682 2.701484 12.91402       4.233101 0.06 
1 1 1 10  9  25 o 14.06965 4.189681  29.37514       17.69371 28.73220      -131.6 56.50861       27.67782 10.62302       23.00935 19.15086 5.087279 11.55972 4.650232 7.591138       6.892392 0.01 
1 1 1 10  9  26 o 24.05231 3.192000  84.70667       20.92112 29.12685      -15.0  84.70667       20.92112 0.000000       0.000000 24.05231 3.192000 ?        ?        ?              ?        0.03 
1 1 1 10  9  27 o 10.38957 3.980246  11.79073       16.16201 15.15511      35.9   -15.76092      30.03901 23.01587       19.17377 10.18927 4.669356 12.78679 4.416741 -2.597517      6.427323 0.01 
1 1 1 10  9  28 o 30.76310 2.714176  137.3668       23.08906 2.943827      -124.7 116.7985       33.75546 155.4512       31.65170 27.43319 4.564413 32.31815 3.564562 -4.884968      5.791370 0.00 
1 1 1 10  9  29 o 40.99714 2.443912  242.3243       27.86598 13.45587      152.7  229.3574       39.67572 254.9476       39.14651 39.13052 3.671999 41.45861 3.409726 -2.328087      5.010969 0.02 
1 1 1 10  10 0  o 657.4955 6.826126  60509.10       1253.943 20.29158      -166.8 59720.09       1748.941 61343.73       1798.797 652.5699 9.592618 661.3430 9.735195 -8.773010      13.66720 0.20 
1 1 1 10  10 1  o 329.8115 3.528620  15203.82       325.1483 82.30099      -33.0  15185.26       459.1899 15222.47       460.4712 329.5194 4.987702 329.9222 4.995512 -0.4028625     7.059201 0.39 
1 1 1 10  10 2  o 118.4615 1.884287  1960.696       62.36420 107.2467      -141.3 1959.521       75.62753 1963.192       110.2459 118.4212 2.285807 118.4684 3.334120 -0.4715729E-01 4.042433 0.19 
1 1 1 10  10 3  o 36.31019 1.541278  184.5339       15.60024 90.32121      -23.0  179.7064       21.25479 190.1715       22.96893 35.79865 2.134796 36.82294 2.243246 -1.024288      3.096693 0.05 
1 1 1 10  10 4  o 241.2702 2.681785  8135.595       180.7751 28.54550      -105.0 8097.552       254.2176 8174.509       257.1161 240.6505 3.781012 241.7898 3.806103 -1.139359      5.364929 0.12 
1 1 1 10  10 5  o 126.7500 1.936380  2244.925       68.57239 43.51751      113.9  2238.192       114.3032 2248.710       85.70879 126.4857 3.237152 126.8465 2.418443 -0.3608246     4.040795 0.10 
1 1 1 10  10 6  o 202.4499 2.712437  5729.435       153.4221 87.65121      4.8    5836.104       272.4241 5679.889       185.6650 204.1799 4.775532 201.5399 3.297299 2.640030       5.803265 0.33 
1 1 1 10  10 7  o 297.0906 3.225777  12344.56       267.7528 66.38892      -97.1  12480.25       382.1918 12213.76       375.2237 298.5383 4.582161 295.3391 4.547350 3.199188       6.455586 0.37 
1 1 1 10  10 8  o 84.36754 1.475496  994.6371       34.77958 119.0732      90.7   988.6924       48.04929 1001.179       50.40685 84.10317 2.044861 84.60354 2.134210 -0.5003662     2.955724 0.23 
1 1 1 10  10 9  o 17.41842 2.738482  43.46273       12.88758 78.38880      -24.3  36.25009       15.50119 59.60812       23.19222 15.77928 3.596446 20.25133 4.235404 -4.472054      5.556355 0.03 
1 1 1 10  10 10 o 153.0617 2.215370  3275.646       94.73789 50.79288      -61.9  3248.036       114.8705 3334.371       167.5245 152.3828 2.698122 154.2374 3.890673 -1.854553      4.734680 0.19 
1 1 1 10  10 11 o 64.03606 1.483177  573.0802       26.53557 53.79000      -41.1  608.9185       36.50842 532.9435       38.63582 65.96717 1.983114 61.69521 2.245188 4.271961       2.995599 0.08 
1 1 1 10  10 12 o 140.7102 2.608065  2769.789       102.5309 97.00294      38.4   2862.670       143.0625 2671.698       147.0197 142.9155 3.585738 138.0327 3.815925 4.882858       5.236296 0.32 
1 1 1 10  10 13 o 46.34793 1.695132  300.6779       21.91355 75.07800      -82.5  301.4515       28.41165 299.5418       34.42890 46.37635 2.199013 46.19158 2.679276 0.1847687      3.466148 0.08 
1 1 1 10  10 14 o 36.87735 1.920034  190.6640       19.71429 80.52766      161.8  184.9830       25.00418 199.9977       32.04993 36.27737 2.481933 37.66930 3.071939 -1.391930      3.949278 0.06 
1 1 1 10  10 15 o 44.09647 1.867491  272.3862       22.95560 72.72667      93.1   269.0734       29.40924 277.5520       36.72404 43.78632 2.413333 44.42047 2.976252 -0.6341476     3.831743 0.07 
1 1 1 10  10 16 o 87.62881 2.435176  1075.565       59.56166 17.29373      -84.2  0.000000       0.000000 1075.565       59.56166 ?        ?        87.62881 2.435176 ?              ?        0.03 
1 1 1 10  10 17 o 67.33066 1.719403  634.3930       32.31811 52.64265      92.8   650.8273       43.24020 613.5935       48.64515 68.15406 2.274017 66.13867 2.637820 2.015388       3.482707 0.07 
1 1 1 10  10 18 o 45.41150 2.008674  289.1712       25.42202 28.41758      -13.0  314.7448       33.00167 251.8485       39.86821 47.33332 2.504416 42.21285 3.409410 5.120472       4.230387 0.03 
1 1 1 10  10 19 o 82.02609 1.708322  941.5625       39.15007 60.43912      -9.3   962.7647       53.05324 916.2120       58.01155 82.85457 2.294050 80.78376 2.573558 2.070808       3.447588 0.12 
1 1 1 10  10 20 o 105.4121 1.982489  1557.194       58.38644 19.01070      114.2  1551.027       70.91467 1570.172       102.8732 105.1226 2.414512 105.4415 3.496881 -0.3189697     4.249476 0.06 
1 1 1 10  10 21 o 28.05970 3.123258  112.4126       24.07061 60.78616      26.2   118.6552       26.81285 86.49122       54.63726 28.78199 3.399902 24.10412 7.402391 4.677870       8.145842 0.05 
1 1 1 10  10 22 o 28.57045 2.624480  115.9845       20.71550 29.80246      -178.3 85.90415       27.15979 157.8241       32.03161 24.20737 4.166001 33.17318 3.509195 -8.965805      5.447019 0.03 
1 1 1 10  10 23 o 60.07587 1.786330  507.3446       29.94952 17.87478      135.5  542.7552       41.04802 467.0352       43.79539 61.99208 2.374372 57.39380 2.739100 4.598289       3.624956 0.04 
1 1 1 10  10 24 o 33.74438 2.451389  162.0345       22.95371 6.836790      163.5  184.4980       36.69731 147.5978       29.41899 35.60598 3.744930 31.94323 3.345975 3.662748       5.021957 0.01 
1 1 1 10  10 25 o 9.202325 3.685232  6.537252       14.38214 17.17818      -7.4   3.541981       19.21238 10.35535       21.69134 9.860877 4.135985 11.26248 4.520479 -1.401601      6.127079 0.01 
1 1 1 10  10 26 o 22.62764 2.479777  73.82803       15.42050 1.728869      -152.4 77.99956       20.75415 68.68684       23.04034 22.99223 3.327454 21.29853 4.019256 1.693701       5.217889 0.00 
1 1 1 10  10 27 o 13.80524 3.898998  29.06650       15.69661 22.34687      73.8   -6.951381      26.97705 47.50151       19.30000 10.26470 4.590189 17.56748 4.019503 -7.302774      6.101331 0.01 
1 1 1 10  10 28 o 9.063173 3.733520  5.103006       15.25791 10.17159      -97.3  -6.508326      27.04116 10.52646       18.48086 10.25557 4.590177 10.53230 4.190899 -0.2767305     6.215574 0.00 
1 1 1 10  10 29 o 20.14651 3.736361  62.16593       20.25679 6.317827      -121.3 63.00166       29.66412 61.43570       27.72858 19.55817 5.298409 19.41670 5.060763 0.1414738      7.326968 0.01 
1 1 1 10  11 0  o 330.7397 4.088358  15294.12       377.7862 121.1884      -165.3 15265.53       461.4619 15352.24       657.8655 330.3605 4.999619 331.0812 7.112000 -0.7206726     8.693488 0.54 
1 1 1 10  11 1  o 231.2034 2.579170  7470.129       166.6038 47.64879      -29.8  7643.522       240.7838 7310.870       230.7624 233.8267 3.685720 228.6853 3.611736 5.141388       5.160346 0.18 
1 1 1 10  11 2  o 300.7124 3.246269  12640.50       272.7386 44.27090      30.7   12574.68       383.5840 12707.80       387.8732 299.8326 4.579001 301.4133 4.605922 -1.580627      6.494749 0.22 
1 1 1 10  11 3  o 268.5344 2.938994  10079.61       220.5004 124.9496      44.6   10115.51       312.7387 10044.12       310.9384 268.9302 4.162279 267.9803 4.152989 0.9499207      5.879786 0.52 
1 1 1 10  11 4  o 247.1084 2.738102  8535.327       189.0375 75.01759      -161.2 8530.633       266.8789 8540.054       267.8022 246.9656 3.867827 247.1010 3.879080 -0.1354523     5.477896 0.33 
1 1 1 10  11 5  o 114.2100 1.898395  1822.798       60.57612 93.59306      -42.0  1844.408       108.0318 1812.888       73.15938 114.7930 3.372068 113.8899 2.299185 0.9030914      4.081310 0.21 
1 1 1 10  11 6  f 137.2838 2.038318  2634.069       78.18112 138.0367      -163.7 2423.435       122.8934 2777.272       101.3301 131.5847 3.345527 140.9461 2.573206 -9.361359      4.220657 0.36 
1 1 1 10  11 7  o 101.9700 1.550656  1453.019       44.17727 69.50106      -29.3  1490.172       62.42799 1415.751       62.52430 103.2490 2.164126 100.6360 2.223743 2.613045       3.102978 0.17 
1 1 1 10  11 8  o 53.84478 1.441140  405.4412       21.66058 48.24363      112.1  395.2060       28.55689 419.3076       33.23877 53.13776 1.926710 54.72207 2.178413 -1.584309      2.908212 0.07 
1 1 1 10  11 9  o 194.0502 2.275244  5265.237       123.3539 76.35377      -43.2  5234.323       172.4633 5297.617       176.5043 193.3916 3.191894 194.5510 3.247215 -1.159454      4.553305 0.36 
1 1 1 10  11 11 o 168.9317 2.899936  3993.626       136.8706 118.9935      70.5   3993.626       136.8706 0.000000       0.000000 168.9317 2.899936 ?        ?        ?              ?        0.44 
1 1 1 10  11 12 o 124.1973 2.417393  2157.615       83.88226 55.21804      155.2  2157.615       83.88226 0.000000       0.000000 124.1973 2.417393 ?        ?        ?              ?        0.16 
1 1 1 10  11 13 o 174.4780 2.134768  4257.383       104.0644 17.54761      58.6   4194.525       143.5208 4327.064       151.1110 173.0960 2.967680 175.7955 3.076646 -2.699448      4.274678 0.07 
1 1 1 10  11 14 o 112.5654 1.934804  1771.843       60.84889 3.196108      28.9   1738.639       72.66722 1849.755       111.3131 111.4803 2.333079 114.8341 3.473477 -3.353714      4.184292 0.01 
1 1 1 10  11 15 o 189.2423 2.665934  5013.668       140.9543 57.36161      17.1   4770.480       233.1314 5153.790       176.9629 184.2210 4.529506 191.7578 3.303074 -7.536865      5.605954 0.23 
1 1 1 10  11 16 o 24.88379 2.864798  87.88512       19.55386 65.88393      -96.6  100.1167       24.52504 66.54208       32.39641 26.50501 3.389302 21.31027 5.427291 5.194736       6.398661 0.03 
1 1 1 10  11 17 o 64.14628 1.976454  576.2838       35.37940 76.10757      23.9   588.0028       53.52663 567.1920       47.14652 64.69276 2.969362 63.57147 2.660342 1.121284       3.986794 0.11 
1 1 1 10  11 18 o 125.4722 1.848170  2203.161       64.78886 61.66315      61.6   2166.515       87.97141 2246.599       95.77589 124.3276 2.532580 126.5744 2.708317 -2.246796      3.707957 0.18 
1 1 1 10  11 19 o 82.59268 1.695491  954.8453       39.12441 58.64697      -91.3  994.3203       53.21528 908.4053       57.71929 84.18663 2.264524 80.41405 2.572393 3.772575       3.427138 0.13 
1 1 1 10  11 20 o 61.66302 1.800724  533.1755       30.98969 38.92922      102.4  594.6979       41.44913 455.1948       46.66516 65.05360 2.284061 56.78484 2.951500 8.268757       3.732062 0.07 
1 1 1 10  11 21 o 15.70855 4.856402  35.41399       23.46931 18.05220      98.4   35.41399       23.46931 0.000000       0.000000 15.70855 4.856402 ?        ?        ?              ?        0.01 
1 1 1 10  11 22 o 60.80750 1.769038  519.3139       30.02225 13.41418      -176.2 566.8426       41.25324 465.7979       43.77458 63.40779 2.332628 57.36869 2.739003 6.039104       3.597679 0.03 
1 1 1 10  11 23 o 23.58791 3.391406  80.92872       21.70843 38.26914      -69.7  73.42873       33.59761 86.30389       28.44295 21.89216 5.500573 24.08035 4.389341 -2.188192      7.037230 0.03 
1 1 1 10  11 24 o 29.71335 2.359799  125.7743       19.42934 33.59289      60.9   135.0395       26.49971 115.0038       28.57160 30.57181 3.147402 27.99138 3.747483 2.580423       4.893850 0.04 
1 1 1 10  11 25 o 28.65408 2.147175  116.9059       17.06455 27.76307      90.9   117.2128       22.79973 116.5151       25.73115 28.47140 2.906971 28.24104 3.324757 0.2303600      4.416389 0.03 
1 1 1 10  11 26 o 52.26873 3.238316  397.7947       47.05804 20.30630      -139.8 397.7947       47.05804 0.000000       0.000000 52.26873 3.238316 ?        ?        ?              ?        0.04 
1 1 1 10  11 27 f 40.88852 3.502954  247.3087       39.63201 17.58022      -55.1  247.3087       39.63201 0.000000       0.000000 40.88852 3.502954 ?        ?        ?              ?        0.03 
1 1 1 10  11 28 o 23.92381 3.189856  85.06807       20.79040 22.15700      158.0  61.77944       29.76003 107.2690       29.05672 19.40087 5.328127 26.45618 4.060554 -7.055307      6.699033 0.02 
1 1 1 10  11 29 o 26.86491 4.162897  111.5658       30.23569 19.84427      28.6   0.000000       0.000000 111.5658       30.23569 ?        ?        26.86491 4.162897 ?              ?        0.02 
1 1 1 10  12 0  o 266.6874 2.915262  9941.013       217.2155 162.8918      98.3   10100.79       312.0808 9790.875       302.5205 268.7438 4.156404 264.5935 4.092276 4.150330       5.832873 0.62 
1 1 1 10  12 1  o 308.1821 3.828410  13281.65       329.6375 58.24489      -84.0  13139.84       399.9735 13581.93       582.0140 306.4537 4.671491 311.3105 6.691582 -4.856842      8.160888 0.32 
1 1 1 10  12 2  o 186.3653 2.172663  4853.727       113.1276 45.98431      -132.4 4887.688       160.9190 4820.542       159.0700 186.9805 3.080351 185.6924 3.066080 1.288162       4.346194 0.17 
1 1 1 10  12 3  o 200.0168 2.299248  5591.394       128.4881 36.70159      161.6  5562.601       180.5996 5620.905       182.8405 199.4544 3.240875 200.4956 3.264049 -1.041199      4.599705 0.15 
1 1 1 10  12 4  o 113.0275 1.882466  1785.286       59.44590 35.61782      153.0  1652.863       100.9963 1855.482       73.53268 108.6616 3.330670 115.2182 2.284276 -6.556557      4.038722 0.09 
1 1 1 10  12 5  o 104.1052 1.544382  1514.438       44.91982 4.185007      62.4   1485.441       62.15113 1546.151       64.99680 103.0895 2.157863 105.1735 2.211947 -2.084023      3.090159 0.01 
1 1 1 10  12 7  f 201.2187 2.674603  5662.923       150.3622 13.48455      -87.5  5364.403       243.4591 5847.006       191.1822 195.6346 4.454199 204.3933 3.347881 -8.758728      5.572090 0.07 
1 1 1 10  12 8  o 115.6527 1.644704  1869.443       53.14403 43.90732      -136.4 1845.046       73.21626 1896.609       77.26073 114.8688 2.281363 116.4582 2.374532 -1.589325      3.292875 0.13 
1 1 1 10  12 9  f 144.4818 1.858476  2918.108       75.02065 26.66914      -65.5  2911.845       104.8410 2924.681       107.3956 144.2797 2.600847 144.5931 2.658448 -0.3133545     3.719106 0.10 
1 1 1 10  12 10 o 126.5041 2.005140  2237.490       70.86958 26.39536      -120.5 2167.297       83.29556 2421.525       134.8725 124.4812 2.395009 131.4202 3.676864 -6.938927      4.388098 0.09 
1 1 1 10  12 11 o 37.70263 1.865906  199.2163       19.59390 124.3588      136.8  180.2203       26.32363 222.8171       29.34126 35.79197 2.651208 39.81833 2.652580 -4.026360      3.750344 0.12 
1 1 1 10  12 12 o 62.93645 1.683312  554.1066       29.57247 18.53322      -106.5 546.3850       35.12181 572.9160       54.81649 62.47706 2.014715 63.89349 3.079815 -1.416428      3.680264 0.03 
1 1 1 10  12 13 o 103.4620 1.850361  1496.705       53.48699 39.31636      -150.0 1478.995       64.04986 1537.516       97.22734 102.8270 2.229463 104.7047 3.327847 -1.877708      4.005630 0.09 
1 1 1 10  12 14 o 194.1361 2.710913  5276.367       147.0390 50.11956      50.2   4856.418       236.1086 5542.418       187.9303 185.8858 4.546265 198.8505 3.382667 -12.96471      5.666654 0.21 
1 1 1 10  12 15 o 86.67004 1.635667  1050.296       39.60725 69.78457      -65.8  1034.366       52.67535 1071.019       60.07808 85.95121 2.195332 87.43642 2.461758 -1.485214      3.298444 0.13 
1 1 1 10  12 16 o 191.8711 2.314529  5153.319       124.0746 36.78319      166.5  5166.017       173.9071 5140.156       177.0718 191.9187 3.243314 191.4216 3.310911 0.4970856      4.634784 0.16 
1 1 1 10  12 17 o 110.2286 1.749256  1699.769       53.87144 81.11860      38.5   1701.703       73.61469 1697.539       79.04644 110.2231 2.390458 110.0652 2.570523 0.1578674      3.510253 0.21 
1 1 1 10  12 18 o 135.3405 2.184895  2566.203       82.61692 76.16415      -163.2 2614.407       136.9572 2538.628       103.5863 136.2221 3.601701 134.4966 2.756642 1.725555       4.535563 0.25 
1 1 1 10  12 19 o 43.41757 1.990828  264.7325       24.08534 76.67258      -38.7  309.2503       31.19436 199.0177       37.90017 46.88214 2.389420 37.36587 3.678032 9.516273       4.386028 0.10 
1 1 1 10  12 20 o 110.5190 1.773896  1711.771       54.77416 8.022322      -123.0 1764.405       76.20226 1655.505       78.78711 112.0471 2.434200 108.4886 2.599323 3.558540       3.561153 0.03 
1 1 1 10  12 21 o 71.13685 1.694895  709.5156       33.68590 7.677293      -158.9 728.8232       45.36989 685.7964       50.28675 71.96133 2.259416 69.72189 2.585989 2.239433       3.433992 0.02 
1 1 1 10  12 22 o 72.56080 2.050327  741.2186       41.52411 20.84209      3.4    813.7317       70.23354 702.2499       51.48656 75.55744 3.335246 70.45371 2.620212 5.103729       4.241389 0.06 
1 1 1 10  12 24 o 32.54282 2.083794  150.2480       18.84659 16.28219      -1.2   131.8303       24.72532 175.7873       29.11587 30.23191 2.965397 34.93213 3.012689 -4.700214      4.227277 0.02 
1 1 1 10  12 25 f 23.43550 2.417042  78.98405       15.59918 14.36551      -43.4  81.61887       20.00590 74.89779       24.91416 23.61407 3.107686 22.21750 4.166683 1.396566       5.197977 0.01 
1 1 1 10  12 26 o 22.01514 2.865443  70.95216       17.20698 4.176563      55.7   79.40616       28.45886 66.08076       21.60298 22.54569 4.671647 20.86685 3.847201 1.678848       6.051879 0.00 
1 1 1 10  12 27 o 14.61756 3.766531  32.94154       15.47808 23.56105      -36.1  40.06593       25.52197 28.79682       19.46651 15.94934 5.083450 13.77772 4.444472 2.171619       6.752392 0.01 
1 1 1 10  12 28 o 23.95570 4.651417  91.13184       30.00919 20.51946      150.8  0.000000       0.000000 91.13184       30.00919 ?        ?        23.95570 4.651417 ?              ?        0.02 
1 1 1 10  13 1  o 263.1920 2.886589  9684.272       212.2602 100.5608      85.3   9806.900       303.9803 9567.588       296.5211 264.7466 4.109645 261.5015 4.058547 3.245056       5.775897 0.50 
1 1 1 10  13 2  o 271.0164 4.194639  10279.26       317.6150 86.96114      -125.7 10558.84       464.4576 10033.67       435.3087 274.4067 6.058159 267.5338 5.823819 6.872833       8.403461 0.47 
1 1 1 10  13 4  o 134.0942 1.746189  2512.915       65.42024 7.052267      -90.9  2505.121       91.95592 2520.902       93.09092 133.8593 2.458783 134.2793 2.481347 -0.4199524     3.493236 0.02 
1 1 1 10  13 5  o 46.74302 1.415225  305.5947       18.46089 44.50697      18.3   316.5965       25.12096 292.6771       27.22054 47.55530 1.894508 45.70649 2.137532 1.848804       2.856257 0.06 
1 1 1 10  13 6  o 161.4536 1.975492  3643.976       89.11149 93.19980      92.7   3643.536       125.2632 3644.427       126.7962 161.3895 2.778033 161.4065 2.811734 -0.1707458E-01 3.952634 0.39 
1 1 1 10  13 7  o 145.7572 1.853241  2969.818       75.46970 91.96453      -53.5  2946.775       105.2010 2994.251       108.3282 145.1443 2.594234 146.3047 2.650161 -1.160416      3.708558 0.35 
1 1 1 10  13 8  o 93.78524 1.752345  1229.477       45.91610 95.00885      -156.9 1246.964       54.94452 1188.992       83.60315 94.43769 2.082419 92.10088 3.254101 2.336815       3.863372 0.24 
1 1 1 10  13 9  o 110.2977 2.999292  1704.043       92.34058 22.90349      138.7  1704.043       92.34058 0.000000       0.000000 110.2977 2.999292 ?        ?        ?              ?        0.07 
1 1 1 10  13 10 o 236.6011 2.671367  7832.948       176.5880 65.19993      -24.5  7739.269       245.8875 7932.725       253.7651 234.9965 3.745106 237.9005 3.817910 -2.903946      5.348108 0.39 
1 1 1 10  13 11 o 37.36753 1.667489  195.5814       17.36492 43.89437      -24.8  178.0732       21.24423 230.8299       30.14334 35.61898 2.144694 40.52610 2.677229 -4.907116      3.430345 0.04 
1 1 1 10  13 12 o 103.6660 1.629447  1502.308       47.19405 25.97159      -169.2 1443.269       62.96764 1577.983       71.28924 101.5780 2.218742 106.2010 2.402618 -4.622917      3.270380 0.06 
1 1 1 10  13 13 o 138.0690 1.867088  2665.707       72.02309 132.0246      -70.9  2632.677       98.02142 2704.464       106.1790 137.1501 2.558080 138.9886 2.734316 -1.838516      3.744364 0.39 
1 1 1 10  13 14 o 63.40223 1.765302  562.5627       31.24003 40.09227      47.1   542.7260       36.42052 617.7944       60.77216 62.25014 2.097082 66.30256 3.290964 -4.052418      3.902332 0.06 
1 1 1 10  13 15 o 60.26042 1.659713  508.1834       27.91657 48.27664      153.2  509.3567       35.74395 506.3484       44.70144 60.29567 2.125128 60.06636 2.670339 0.2293167      3.412752 0.07 
1 1 1 10  13 16 f 57.98856 1.714262  470.7652       27.74300 60.81236      -132.7 481.5501       35.54817 453.9617       44.37187 58.61144 2.174592 56.83932 2.802783 1.772118       3.547456 0.09 
1 1 1 10  13 17 o 16.70898 3.901556  40.88937       17.88167 43.20683      -107.7 57.56300       21.28032 0.8326593      32.98380 19.86930 3.972348 12.61209 5.360828 7.257209       6.672183 0.02 
1 1 1 10  13 18 f 74.30786 1.664238  772.8774       34.55104 9.558475      -21.1  767.8066       45.44592 779.8229       53.18733 73.97649 2.201272 74.49720 2.559192 -0.5207062     3.375657 0.02 
1 1 1 10  13 19 o 44.38123 1.925916  276.6169       23.82388 48.97404      136.3  317.9151       31.15653 218.4753       36.96810 47.52580 2.353760 39.19278 3.409971 8.333027       4.143439 0.07 
1 1 1 10  13 20 o 105.3552 2.005343  1557.760       59.02765 42.75275      -66.7  1686.283       98.76042 1486.331       73.62526 109.1636 3.241721 102.7610 2.564412 6.402634       4.133396 0.16 
1 1 1 10  13 21 o 48.77748 2.249843  335.5070       30.57815 13.69748      80.2   406.3884       51.96634 297.9672       37.81832 53.35307 3.505619 45.79878 2.971587 7.554287       4.595617 0.02 
1 1 1 10  13 22 o 17.37782 3.932598  45.05159       18.64642 13.79045      -84.4  48.77562       20.41391 26.29684       45.81158 18.05410 4.136042 16.57705 6.597618 1.477057       7.786874 0.01 
1 1 1 10  13 23 o 41.65725 1.873505  244.9992       21.74921 23.56520      -72.4  288.5312       28.92783 188.3957       32.98628 45.09580 2.303617 36.10025 3.307193 8.995552       4.030407 0.04 
1 1 1 10  13 24 o 28.71476 2.344282  117.8093       18.64374 10.43700      62.7   117.7487       22.00745 117.9634       35.08787 28.57572 2.792107 27.85931 4.673244 0.7164059      5.443810 0.01 
1 1 1 10  13 25 o 15.49959 4.488755  36.98606       20.55205 12.26676      -60.7  59.92701       26.79716 4.216662       32.02708 19.50597 4.918828 12.21211 5.238997 7.293863       7.186234 0.01 
1 1 1 10  13 26 o 10.45940 3.828413  13.79688       14.60187 13.46464      76.1   68.80721       24.64249 -15.96930      18.12692 21.04704 4.335052 7.449221 3.486570 13.59782       5.563169 0.01 
1 1 1 10  13 27 o 15.79996 4.158264  39.13655       18.60215 10.51219      120.7  52.82286       26.28300 25.39928       26.33188 18.05269 5.026330 13.67976 5.116456 4.372928       7.172316 0.01 
1 1 1 10  13 28 o 27.69316 2.929574  113.0771       22.32343 6.463043      28.6   93.04156       30.92900 134.8644       32.25279 24.09089 4.764029 29.64125 3.996290 -5.550358      6.218224 0.01 
1 1 1 10  14 0  o 210.3539 2.388719  6185.438       140.3869 150.2736      97.8   6119.582       196.7626 6253.725       200.3603 209.1626 3.367035 211.4406 3.391662 -2.277985      4.779152 0.61 
1 1 1 10  14 1  o 131.2588 1.994612  2407.987       73.14722 91.56361      -138.6 2564.754       136.1426 2344.367       86.72883 135.3401 3.603655 129.4989 2.397102 5.841187       4.328097 0.27 
1 1 1 10  14 2  o 137.8615 1.768889  2656.156       68.13254 21.75807      4.2    2698.462       97.62581 2615.986       95.13056 138.9246 2.515213 136.7863 2.489239 2.138290       3.538730 0.07 
1 1 1 10  14 3  o 153.5396 2.173706  3295.599       93.24640 90.36423      -152.0 3323.133       115.7174 3244.614       157.4650 154.1505 2.686848 152.2433 3.701987 1.907104       4.574260 0.33 
1 1 1 10  14 4  o 84.87876 1.610597  1006.867       38.19415 81.31857      34.7   989.0182       47.04701 1041.370       65.41276 84.11288 2.001975 86.24275 2.718139 -2.129868      3.375823 0.19 
1 1 1 10  14 5  o 94.61159 1.486044  1250.985       39.28139 16.89619      104.0  1218.759       53.87442 1287.564       57.39734 93.36672 2.065284 95.96314 2.140802 -2.596420      2.974631 0.05 
1 1 1 10  14 6  o 190.5533 2.228559  5077.558       118.6456 90.62582      -123.6 5078.614       167.1434 5076.485       168.4445 190.4779 3.140753 190.4349 3.165917 0.4298401E-01  4.459524 0.45 
1 1 1 10  14 7  o 100.8724 1.787736  1422.394       50.38328 66.91595      4.6    1359.081       58.42480 1606.074       99.51396 98.58819 2.121102 107.0465 3.331421 -8.458344      3.949359 0.19 
1 1 1 10  14 8  o 98.31126 1.538757  1350.888       42.26531 67.37898      132.0  1379.894       59.20713 1320.747       60.35371 99.33669 2.133308 97.18012 2.222878 2.156570       3.080940 0.18 
1 1 1 10  14 9  o 136.3339 1.797722  2598.494       68.47581 113.5650      -90.2  2542.727       93.93140 2661.744       100.0354 134.8152 2.493797 137.9258 2.595957 -3.110565      3.599725 0.40 
1 1 1 10  14 10 o 77.27316 1.663074  834.7198       35.90469 17.55740      -175.9 761.5963       52.75460 897.8210       49.00615 73.73121 2.564839 80.09028 2.192142 -6.359070      3.374001 0.04 
1 1 1 10  14 11 o 77.74702 1.856919  845.1860       40.33551 29.45414      -49.0  843.9053       69.98053 845.8232       49.35937 77.54771 3.237081 77.72506 2.275441 -0.1773529     3.956807 0.06 
1 1 1 10  14 12 o 104.9949 1.636790  1541.198       48.01445 7.833720      103.0  1543.053       65.33779 1539.021       70.79547 105.0229 2.226740 104.8720 2.416211 0.1508636      3.285795 0.02 
1 1 1 10  14 13 o 38.04426 1.786041  202.8445       18.93117 38.48589      16.1   212.6804       23.29933 183.7351       32.47571 38.93033 2.150478 36.05877 3.258704 2.871567       3.904319 0.04 
1 1 1 10  14 14 o 108.1365 1.695936  1635.279       51.23804 21.04724      -145.9 1626.537       69.23897 1645.862       76.18046 107.7985 2.298937 108.4159 2.515009 -0.6174316     3.407401 0.05 
1 1 1 10  14 15 o 109.3578 1.926699  1673.220       58.86736 2.383613      -151.9 1694.173       71.17296 1627.845       104.7368 110.0026 2.315801 107.6198 3.487948 2.382759       4.186731 0.01 
1 1 1 10  14 16 o 76.65405 2.134185  823.3568       45.66201 60.59703      26.1   823.3568       45.66201 0.000000       0.000000 76.65405 2.134185 ?        ?        ?              ?        0.12 
1 1 1 10  14 17 o 113.5187 1.757914  1803.803       55.75396 94.01421      -116.2 1810.488       75.51605 1795.792       82.66389 113.6340 2.378592 113.1285 2.615369 0.5055542      3.535231 0.28 
1 1 1 10  14 18 o 9.757297 3.916361  6.441060       16.28118 85.65055      25.6   -6.205486      18.96346 41.90166       31.75446 8.793238 3.895248 17.36672 5.682022 -8.573483      6.889000 0.02 
1 1 1 10  14 19 o 41.81704 1.925738  245.7631       22.43849 48.90080      -136.7 279.5751       28.67309 192.3399       36.04163 44.54994 2.311556 36.69263 3.560425 7.857311       4.244987 0.07 
1 1 1 10  14 20 o 64.89902 2.054172  592.2599       37.19962 45.69750      162.8  618.7493       61.68123 577.1174       46.63538 65.97906 3.357112 63.93270 2.616376 2.046352       4.256246 0.11 
1 1 1 10  14 21 o 49.78659 2.055186  349.3377       28.52590 51.99189      -54.7  375.0690       42.41895 328.0944       38.54252 51.34937 2.969411 48.04008 2.884902 3.309296       4.140056 0.10 
1 1 1 10  14 22 o 53.18085 1.715168  398.0454       25.45098 11.59885      -82.3  402.1747       32.60471 391.6052       40.71889 53.33102 2.192891 52.42905 2.789841 0.9019737      3.548518 0.03 
1 1 1 10  14 23 o 47.59601 1.756698  319.5696       23.32022 19.58891      4.9    339.0985       29.74313 288.4081       37.57129 48.90290 2.182411 44.78511 3.020363 4.117790       3.726326 0.04 
1 1 1 10  14 24 o 26.31451 2.583026  99.78249       18.74600 11.14742      -139.9 124.6277       21.42998 18.81456       38.68631 29.41736 2.635287 14.58815 5.970112 14.82920       6.525870 0.01 
1 1 1 10  14 25 o 18.33970 4.071248  51.85998       20.31661 21.17896      124.2  45.33675       27.51611 59.67875       30.12483 16.94370 5.261827 19.22785 5.391296 -2.284155      7.533452 0.02 
1 1 1 10  14 26 o 19.04767 3.087286  54.09554       15.86776 15.28133      -45.5  57.52077       25.81502 52.01555       20.11676 18.92454 4.858057 18.29878 4.042742 0.6257515      6.320165 0.01 
1 1 1 10  14 27 o 17.10525 3.955945  45.71378       18.52873 7.734652      -105.9 43.48433       25.51485 48.20133       26.95128 16.40362 5.062294 17.17528 5.183928 -0.7716637     7.245684 0.01 
1 1 1 10  14 28 o 8.249555 3.713026  -6.105109      17.96892 2.045342      -118.0 -32.71350      25.22370 21.31248       25.60437 7.954447 3.831102 12.92866 4.994984 -4.974211      6.295015 0.00 
1 1 1 10  15 0  o 251.8122 3.930657  8879.396       276.5367 53.17426      -107.4 0.000000       0.000000 8879.396       276.5367 ?        ?        251.8122 3.930657 ?              ?        0.34 
1 1 1 10  15 1  o 56.92126 1.339541  452.7514       21.30303 101.8998      -106.5 456.9637       30.28742 448.6271       29.96917 57.14529 1.899656 56.62117 1.897137 0.5241127      2.684739 0.15 
1 1 1 10  15 2  o 100.4268 1.495699  1409.468       41.96669 56.40095      121.7  1436.887       60.01754 1383.236       58.70399 101.3783 2.118957 99.46793 2.112388 1.910408       2.992017 0.17 
1 1 1 10  15 3  o 170.0344 2.034811  4042.085       96.66555 36.74116      107.6  4026.661       136.1926 4057.743       137.2247 169.6416 2.873494 170.2940 2.884178 -0.6524506     4.071296 0.19 
1 1 1 10  15 4  o 104.2802 1.542679  1519.850       44.94571 10.09304      56.1   1544.846       63.63696 1494.969       63.48896 105.1088 2.167003 103.3966 2.197764 1.712135       3.086433 0.03 
1 1 1 10  15 5  o 10.12444 3.159079  14.21589       9.905427 45.78852      -139.4 13.92354       12.30343 14.75450       16.69981 10.39808 3.539719 11.31865 4.101506 -0.9205723     5.417745 0.01 
1 1 1 10  15 6  o 150.1273 2.191401  3151.874       91.91627 58.40736      -144.1 3154.908       111.1456 3145.309       163.4889 150.1621 2.649239 149.7439 3.911112 0.4182587      4.723904 0.26 
1 1 1 10  15 7  f 155.5027 1.933526  3380.985       84.00377 41.90643      138.1  3374.238       117.6345 3388.006       119.9994 155.2808 2.711478 155.5923 2.760451 -0.3115082     3.869394 0.19 
1 1 1 10  15 8  o 68.42793 1.437439  654.4413       27.48107 95.72021      66.9   678.7446       37.68863 626.8504       40.15690 69.64537 1.938787 66.91425 2.150776 2.731125       2.895640 0.19 
1 1 1 10  15 9  o 60.30093 1.448192  508.2388       24.39839 10.73738      168.0  506.0713       32.33090 511.1061       37.18517 60.12870 1.927020 60.40870 2.206937 -0.2799988     2.929843 0.02 
1 1 1 10  15 10 o 34.47247 2.338624  167.0203       22.39055 15.70579      -105.5 135.1700       39.39776 182.2155       27.21239 30.65638 4.753632 35.97641 2.727636 -5.320028      5.480603 0.01 
1 1 1 10  15 11 o 71.81942 1.979000  721.9472       39.67202 13.65565      66.8   721.9472       39.67202 0.000000       0.000000 71.81942 1.979000 ?        ?        ?              ?        0.03 
1 1 1 10  15 12 o 122.2772 1.994807  2091.430       68.14864 24.36002      -41.4  2079.685       108.8257 2099.007       87.40955 121.7657 3.201641 122.4470 2.555054 -0.6812744     4.096194 0.08 
1 1 1 10  15 13 o 35.55354 1.853822  177.2865       18.35096 52.80784      -147.3 196.4790       22.09845 134.6485       32.93781 37.41189 2.122889 30.71308 3.928301 6.698816       4.465221 0.05 
1 1 1 10  15 14 o 128.5373 1.809014  2311.134       64.96537 39.21217      170.2  2305.132       88.72401 2318.070       95.38725 128.2949 2.475261 128.6301 2.654219 -0.3352203     3.629297 0.12 
1 1 1 10  15 15 o 21.38679 3.132802  65.54663       18.16434 73.06598      -43.5  82.31392       19.46175 -47.78119      50.59631 24.04363 2.959527 12.52133 5.848926 11.52230       6.555054 0.04 
1 1 1 10  15 16 o 89.77882 1.829858  1128.262       45.89888 70.33947      155.4  1163.845       55.35439 1049.964       82.11205 91.14556 2.173731 86.32539 3.411249 4.820175       4.044963 0.17 
1 1 1 10  15 17 o 82.82287 1.810280  960.7446       41.88967 11.69529      -13.4  972.2465       49.94758 933.4711       76.91316 83.24559 2.149343 81.30576 3.393316 1.939835       4.016748 0.03 
1 1 1 10  15 18 o 15.60153 3.685694  35.82745       15.80832 12.81640      114.2  40.51959       18.44859 22.86322       30.66554 16.57209 4.025043 14.58182 5.506990 1.990275       6.821137 0.01 
1 1 1 10  15 19 o 26.71132 2.462822  101.2488       18.17291 19.74935      29.8   112.6750       22.20482 78.06952       31.62610 28.11692 2.866687 22.85418 5.084226 5.262737       5.836715 0.02 
1 1 1 10  15 20 o 47.58694 1.752109  318.2609       23.25506 12.17261      70.1   297.5379       29.08695 354.9745       38.71560 45.91347 2.274582 50.03766 2.780283 -4.124195      3.592171 0.02 
1 1 1 10  15 21 o 20.71462 2.860690  62.00127       16.11461 2.755526      -149.0 58.83504       19.25459 69.40466       29.44273 19.98965 3.579044 21.36290 5.018740 -1.373243      6.164196 0.00 
1 1 1 10  15 22 o 13.58698 4.201566  27.07425       17.56554 33.51214      -167.1 19.11630       22.03587 40.94417       29.09152 12.61656 4.688020 16.63573 5.438294 -4.019172      7.180013 0.02 
1 1 1 10  15 23 o 10.82767 3.840558  15.24143       14.55763 9.051724      -29.2  17.86682       15.74377 -0.2387150     38.22960 11.51193 4.000883 12.89816 5.627744 -1.386229      6.904967 0.00 
1 1 1 10  15 24 o 23.41342 2.807918  79.87524       18.00194 7.308209      118.5  93.99642       25.38115 65.58040       25.53674 25.05560 3.740078 20.52100 4.571237 4.534605       5.906301 0.01 
1 1 1 10  15 25 o 10.91769 3.808032  16.36140       14.26932 16.59634      -46.5  31.54857       21.91436 5.182698       18.80122 14.40868 4.720606 9.846095 4.107886 4.562586       6.257703 0.01 
1 1 1 10  15 26 o 21.56616 3.421210  70.17625       19.92664 7.608426      15.1   97.72038       27.63674 40.35238       28.75772 25.17495 4.067883 15.96461 5.411996 9.210341       6.770330 0.01 
1 1 1 10  15 27 o 35.83852 2.460097  186.2939       24.48335 14.58257      -89.7  195.3643       33.66842 176.1144       35.66734 36.13268 3.374135 33.97896 3.823354 2.153725       5.099296 0.02 
1 1 1 10  16 0  o 41.41420 1.369488  239.9507       15.82416 100.4160      -28.9  230.8807       22.32588 249.1070       22.43199 40.58976 1.974633 42.16922 1.908926 -1.579460      2.746484 0.14 
1 1 1 10  16 1  o 77.89428 1.539633  848.0344       33.50684 79.27599      118.8  793.1067       53.70754 883.0373       42.87375 75.25236 2.558210 79.47397 1.930882 -4.221611      3.205112 0.20 
1 1 1 10  16 2  o 167.5980 2.013520  3927.464       94.28345 40.15551      81.8   3966.333       134.4363 3889.841       132.2641 168.3478 2.858236 166.7186 2.839535 1.629257       4.028955 0.22 
1 1 1 10  16 3  o 97.69457 1.492320  1333.966       40.73269 36.43233      -91.2  1317.391       57.02386 1351.235       58.20370 97.06115 2.102811 98.29922 2.119287 -1.238068      2.985497 0.12 
1 1 1 10  16 4  o 98.56310 3.276289  1362.012       90.09556 43.72874      -90.7  0.000000       0.000000 1362.012       90.09556 ?        ?        98.56310 3.276289 ?              ?        0.14 
1 1 1 10  16 5  o 106.8773 1.571129  1596.658       46.91462 27.45713      77.3   1624.625       66.29962 1568.611       66.39507 107.7782 2.201757 105.9015 2.244001 1.876686       3.143768 0.09 
1 1 1 10  16 6  o 167.0057 2.322254  3901.581       108.3557 79.50230      151.9  3954.677       134.6851 3804.162       182.4361 168.0775 2.868132 164.6909 3.964885 3.386642       4.893515 0.38 
1 1 1 10  16 7  o 133.4733 1.769491  2490.737       65.98629 39.02005      -123.6 2471.168       91.46796 2511.974       95.28654 132.8966 2.463453 133.9821 2.545504 -1.085541      3.542343 0.16 
1 1 1 10  16 8  o 93.01875 1.523493  1209.484       39.59330 98.77428      -86.3  1231.849       54.95464 1185.344       57.09335 93.84800 2.095890 92.05268 2.219925 1.795319       3.053002 0.26 
1 1 1 10  16 9  o 50.84203 1.911983  361.9933       27.11086 69.49960      159.2  334.3920       47.21257 375.5720       33.11475 48.71564 3.491955 51.76051 2.295588 -3.044872      4.178932 0.10 
1 1 1 10  16 10 o 70.37054 1.478217  692.2451       29.06297 36.79301      105.0  693.9687       38.60805 689.9913       44.14961 70.41235 1.964458 70.18805 2.254325 0.2242966      2.990163 0.07 
1 1 1 10  16 11 o 84.37476 1.552659  995.3182       36.60155 17.72987      -26.7  1028.876       48.94705 952.7513       55.12712 85.75967 2.042832 82.46967 2.395083 3.290001       3.147949 0.04 
1 1 1 10  16 12 o 136.8638 1.849398  2620.121       70.71794 57.06356      124.5  2574.150       96.38048 2673.735       104.0837 135.5793 2.544396 138.1561 2.696508 -2.576782      3.707439 0.20 
1 1 1 10  16 13 o 48.26556 1.815922  326.3407       24.44388 11.67453      27.6   309.9476       32.10941 348.9353       37.69662 46.98022 2.454798 49.82730 2.718141 -2.847088      3.662557 0.01 
1 1 1 10  16 14 o 39.12763 2.027796  214.8694       22.09196 30.57333      -22.0  241.6211       24.21904 82.32803       53.90842 41.49187 2.096004 23.92551 7.353827 17.56637       7.646698 0.03 
1 1 1 10  16 15 o 52.99526 1.692780  393.3912       25.03173 54.53959      -120.4 402.3914       30.95309 376.3796       42.55486 53.56310 2.072276 51.69071 2.958994 1.872387       3.612475 0.08 
1 1 1 10  16 16 o 34.83112 1.996378  170.5361       19.34631 45.31260      5.7    186.7099       22.95358 130.8637       35.94922 36.41939 2.267076 30.08570 4.407481 6.333687       4.956361 0.05 
1 1 1 10  16 17 o 20.10313 2.868064  58.02152       15.65261 63.93254      117.3  63.40709       18.01035 41.39671       31.64353 20.97457 3.172395 17.25616 5.673552 3.718410       6.500252 0.05 
1 1 1 10  16 18 o 45.20888 1.890779  287.2163       23.82953 45.50757      -96.9  303.1188       27.54154 239.8608       47.52695 46.40936 2.129762 40.80320 4.230334 5.606159       4.736203 0.08 
1 1 1 10  16 19 o 20.67651 2.964791  61.66198       16.63764 10.80799      -161.7 64.90070       18.55726 48.39230       37.56274 21.16140 3.241879 18.48467 6.184984 2.676733       6.983109 0.01 
1 1 1 10  16 20 o 71.03181 1.612320  708.2229       31.99743 33.10358      77.0   681.6827       40.98685 749.6394       51.20107 69.53793 2.112106 72.78584 2.521609 -3.247910      3.289301 0.10 
1 1 1 10  16 21 o 42.43821 1.782609  253.9096       21.08898 29.63119      -120.6 261.5088       26.34917 240.3654       35.17695 42.96740 2.202258 40.91076 3.100671 2.056644       3.803170 0.06 
1 1 1 10  16 22 o 43.85638 1.772357  271.5845       21.67201 29.60975      -169.8 306.1263       27.20829 211.6342       35.84467 46.46754 2.101192 38.14802 3.398665 8.319527       3.995739 0.06 
1 1 1 10  16 23 o 9.697976 3.790151  9.112214       14.87417 13.36726      -154.1 12.41318       19.33052 4.321051       23.28861 11.05967 4.321229 10.71722 4.527689 0.3424501      6.258833 0.01 
1 1 1 10  16 24 o 20.00714 3.115396  59.42943       16.84765 8.806361      41.5   68.97909       24.25245 50.52287       23.42162 21.10401 4.260184 17.87903 4.646768 3.224974       6.304095 0.01 
1 1 1 10  16 25 o 9.516807 3.657444  9.916674       13.67626 10.95344      -38.4  18.00484       20.94502 3.905195       18.05704 12.00349 4.547175 9.483253 3.995557 2.520234       6.053204 0.00 
1 1 1 10  16 26 o 21.74538 3.366793  71.42889       19.79426 17.44340      -81.1  84.84885       27.29708 56.54681       28.74568 23.18913 4.373624 18.43554 5.299449 4.753590       6.871154 0.02 
1 1 1 10  16 27 o 15.41665 4.200793  37.91643       18.58295 3.847142      153.8  35.31072       24.71226 41.30724       28.19043 14.90055 5.016997 15.91319 5.358444 -1.012641      7.340516 0.00 
1 1 1 10  17 0  f 151.0670 1.871785  3190.818       79.00171 47.04907      20.9   3235.587       113.0378 3148.069       110.4575 152.0550 2.660800 149.9869 2.635911 2.068039       3.745382 0.25 
1 1 1 10  17 1  o 144.9764 1.822742  2938.585       73.83004 7.253827      -120.0 2969.655       105.2935 2908.534       103.5511 145.6791 2.586984 144.1736 2.570741 1.505447       3.647080 0.04 
1 1 1 10  17 2  o 138.0447 1.773152  2664.199       68.38748 86.29400      84.1   2668.797       96.68655 2659.596       96.74248 138.1089 2.505726 137.8701 2.511518 0.2388000      3.547729 0.38 
1 1 1 10  17 3  o 134.0505 2.467558  2514.201       92.41590 32.27411      -140.0 2390.969       121.2452 2685.066       142.7682 130.5985 3.325592 138.3468 3.696929 -7.748337      4.972609 0.15 
1 1 1 10  17 4  o 143.5798 1.823584  2882.392       73.15265 8.645807      64.7   2900.632       103.5449 2864.216       103.3623 143.9700 2.574220 143.0623 2.585986 0.9077606      3.648826 0.04 
1 1 1 10  17 5  o 145.1542 1.847083  2946.101       74.90775 104.7089      97.6   3016.518       107.2644 2879.068       104.6549 146.8095 2.615115 143.4261 2.611684 3.383392       3.695905 0.46 
1 1 1 10  17 6  o 42.18734 1.466447  249.0768       17.25832 43.95607      -103.5 242.2852       23.09249 257.6697       25.97490 41.57491 1.993868 42.86407 2.176070 -1.289162      2.951405 0.06 
1 1 1 10  17 7  o 62.96540 1.759814  554.7778       30.92811 37.34436      -14.5  589.7216       57.18627 540.3312       36.76965 64.80053 3.168260 62.11545 2.121862 2.685081       3.813158 0.07 
1 1 1 10  17 8  o 129.1660 1.995278  2333.527       72.00497 46.76088      -41.4  2332.461       88.67983 2335.588       123.3584 129.0953 2.458689 129.0235 3.425100 0.7182312E-01  4.216214 0.17 
1 1 1 10  17 9  o 32.56485 1.717199  148.6976       15.56836 65.79411      -46.3  153.1801       19.49602 140.8089       25.86361 33.02135 2.124470 31.56476 2.967567 1.456589       3.649635 0.06 
1 1 1 10  17 10 o 35.13758 1.696871  173.0523       16.60909 28.59268      -176.1 169.7405       20.31137 179.7359       28.85472 34.76759 2.100801 35.69758 2.918580 -0.9299889     3.596035 0.03 
1 1 1 10  17 11 o 105.8844 1.644872  1567.859       48.66032 42.72832      152.6  1576.330       65.98331 1557.760       72.04812 106.1232 2.225426 105.4750 2.444908 0.6482010      3.306069 0.12 
1 1 1 10  17 12 o 132.5006 1.822833  2456.106       67.48009 38.30317      -129.5 2447.706       92.26431 2465.767       98.94843 132.1897 2.498190 132.6508 2.669858 -0.4611664     3.656377 0.14 
1 1 1 10  17 13 o 38.30960 1.970220  205.9517       21.01706 43.56298      137.1  211.6425       22.84107 174.5293       53.67232 38.82360 2.113737 34.62693 5.749410 4.196667       6.125651 0.05 
1 1 1 10  17 14 o 44.80807 1.930433  281.6014       24.11025 44.58899      -19.6  313.1941       31.60835 237.6433       37.28445 47.20957 2.404327 40.98777 3.283273 6.221794       4.069480 0.06 
1 1 1 10  17 15 o 41.62538 1.760265  243.0223       20.42516 12.19830      -113.2 255.9558       24.63871 214.6058       36.52122 42.68829 2.072037 38.88792 3.395415 3.800369       3.977711 0.02 
1 1 1 10  17 16 o 65.07565 2.093546  594.6201       38.01424 70.47955      63.1   608.2458       63.11489 586.8632       47.62090 65.53120 3.459506 64.55093 2.646098 0.9802704      4.355458 0.16 
1 1 1 10  17 17 o 46.23070 1.734024  300.0195       22.35765 18.99560      155.6  294.9493       27.01030 311.0534       39.84581 45.78329 2.117333 46.83815 3.061677 -1.054852      3.722494 0.03 
1 1 1 10  17 18 o 66.11344 1.617051  612.8326       29.86924 31.79020      -49.5  653.2349       38.78004 553.9073       46.83343 68.15508 2.038862 62.59962 2.684006 5.555458       3.370586 0.09 
1 1 1 10  17 19 o 11.73503 3.824520  19.12652       14.39320 10.15308      29.5   13.78051       15.83002 44.63016       34.57540 10.85523 3.984064 17.70210 5.934104 -6.846867      7.147472 0.00 
1 1 1 10  17 20 o 17.76663 3.119773  46.27021       14.92128 16.46884      128.4  47.44791       16.43198 40.73433       35.62594 17.92617 3.405367 17.11107 6.013470 0.8150997      6.910741 0.01 
1 1 1 10  17 21 o 24.74096 2.303518  87.49903       15.73984 6.756186      9.8    91.07618       18.65637 78.66498       29.31830 25.14221 2.698064 22.64074 4.784873 2.501471       5.493137 0.01 
1 1 1 10  17 22 o 27.47670 2.063207  107.5424       15.72297 26.34878      89.0   116.7906       19.08949 88.03452       27.72498 28.54045 2.416687 24.07800 4.278094 4.462452       4.913498 0.04 
1 1 1 10  17 23 f 23.78019 2.607139  82.05633       17.03805 17.06463      -124.0 102.6284       23.03364 57.19940       25.31907 26.39898 3.187390 19.02346 4.772382 7.375515       5.738910 0.02 
1 1 1 10  17 24 o 11.74469 4.211293  18.78398       17.55039 11.64111      32.6   35.32982       21.52392 -14.04026      30.31616 15.03396 4.651271 10.25059 4.694983 4.783371       6.608872 0.01 
1 1 1 10  17 25 o 38.32114 2.272350  211.5405       24.21979 18.39821      -96.9  214.4616       32.65409 207.9685       36.10995 38.10231 3.094038 37.23006 3.513079 0.8722458      4.681324 0.04 
1 1 1 10  17 26 o 32.06406 2.549744  150.0101       22.65359 6.901397      -117.5 172.6960       30.94853 123.8262       33.24905 33.94234 3.305349 27.97973 4.398252 5.962603       5.501814 0.01 
1 1 1 10  18 0  o 136.2585 2.488744  2598.171       94.74467 49.09198      -3.7   2598.171       94.74467 0.000000       0.000000 136.2585 2.488744 ?        ?        ?              ?        0.24 
1 1 1 10  18 1  o 129.2579 1.703097  2335.901       61.50454 64.85448      -36.3  2284.462       85.50914 2391.039       88.53063 127.7751 2.395276 130.7191 2.424062 -2.943977      3.407848 0.29 
1 1 1 10  18 2  o 82.47606 1.669450  951.0168       38.46910 69.68389      39.2   937.6384       45.37224 985.2245       72.55212 81.88026 1.983354 83.80606 3.103951 -1.925797      3.683504 0.20 
1 1 1 10  18 3  o 73.58032 1.378220  756.7416       28.33290 59.57884      167.4  769.6362       39.95893 743.7043       40.17953 74.15957 1.930213 72.89561 1.974663 1.263962       2.761343 0.15 
1 1 1 10  18 4  o 107.0425 1.776981  1602.154       53.14347 34.90733      38.6   1616.960       88.60450 1593.835       66.41584 107.4061 2.955487 106.7355 2.227163 0.6706009      3.700698 0.13 
1 1 1 10  18 6  o 172.7905 2.434017  4178.703       117.5044 103.0961      -129.6 4065.794       200.5650 4237.712       144.9944 170.1181 4.219818 173.9236 2.983882 -3.805511      5.168212 0.50 
1 1 1 10  18 7  o 39.10223 1.562658  214.1064       17.03730 31.86843      -1.6   225.5190       22.50880 198.7964       26.07042 40.10154 2.015464 37.60229 2.495672 2.499245       3.207876 0.04 
1 1 1 10  18 8  o 115.4647 1.662391  1864.249       53.62822 11.90870      -34.3  1875.114       74.51881 1852.577       77.23776 115.7486 2.304301 115.0415 2.403058 0.7071228      3.329338 0.04 
1 1 1 10  18 9  o 58.72775 2.894633  484.4960       47.34864 113.0693      82.1   0.000000       0.000000 484.4960       47.34864 ?        ?        58.72775 2.894633 ?              ?        0.19 
1 1 1 10  18 10 o 86.02488 1.698789  1035.023       40.82954 46.23365      148.1  1021.711       49.19868 1064.478       73.18095 85.44569 2.060879 87.07695 3.012580 -1.631256      3.650049 0.11 
1 1 1 10  18 11 o 28.00326 2.049457  110.3412       15.92356 51.32658      -70.2  118.5071       18.81124 89.69835       29.90893 28.99593 2.341951 24.85724 4.470993 4.138685       5.047228 0.04 
1 1 1 10  18 12 o 78.15451 1.574281  854.3487       34.37535 53.07359      -7.2   853.5053       44.71071 855.5679       53.75834 78.05486 2.052001 78.10030 2.466762 -0.4544067E-01 3.208679 0.12 
1 1 1 10  18 13 o 52.40059 1.664106  384.5940       24.33196 40.14555      -40.1  408.1294       30.60572 344.1665       40.11258 53.94725 2.034235 49.42607 2.917763 4.521179       3.556889 0.07 
1 1 1 10  18 14 o 99.35229 1.657327  1381.675       46.00413 41.19872      175.1  1434.067       62.35746 1319.103       68.14666 101.1403 2.206750 96.91750 2.518836 4.222839       3.348773 0.13 
1 1 1 10  18 15 o 36.96074 2.701890  193.1269       27.70821 8.201746      36.4   215.2254       45.15907 179.7846       35.08963 38.71057 4.245010 35.48973 3.588108 3.220837       5.558293 0.01 
1 1 1 10  18 16 o 28.17502 2.249522  112.2286       17.56087 20.03734      -26.9  93.17524       20.49849 164.7825       34.04388 25.54047 2.925373 33.90244 3.651682 -8.361971      4.678951 0.02 
1 1 1 10  18 17 o 15.86465 3.135659  36.84007       13.40568 8.007225      -33.6  48.18023       14.86282 -12.63596      31.04480 18.22383 3.025135 10.92851 4.902749 7.295329       5.760936 0.01 
1 1 1 10  18 18 o 59.77919 1.621329  501.7639       27.05396 23.32537      171.8  521.2633       34.19687 469.1430       44.23068 60.84686 2.014357 57.52242 2.760227 3.324444       3.417088 0.06 
1 1 1 10  18 19 o 25.12393 2.193814  89.72723       15.24489 18.91932      74.6   87.66410       17.62626 95.85260       30.37129 24.74762 2.587464 25.34264 4.451805 -0.5950241     5.149130 0.02 
1 1 1 10  18 20 o 30.89305 2.121167  135.5259       18.19713 12.82801      -3.2   145.7562       20.54784 98.33149       39.17971 31.99462 2.314322 25.02866 5.727188 6.965961       6.177116 0.02 
1 1 1 10  18 21 o 8.670935 3.501400  5.380149       13.09899 27.32215      168.3  -0.3701707     14.21921 37.62148       33.66945 8.077143 3.478292 16.27260 5.833200 -8.195454      6.791519 0.01 
1 1 1 10  18 22 o 17.34618 2.832074  44.35371       13.25207 26.58476      62.5   50.07491       15.53259 29.04785       25.40561 18.35395 3.141941 14.30212 5.073510 4.051823       5.967604 0.02 
1 1 1 10  18 23 o 7.344555 3.271622  -4.034034      13.56553 18.49412      173.6  -10.72690      17.49560 6.055425       21.48111 7.722136 3.547907 10.46017 4.379418 -2.738029      5.636218 0.01 
1 1 1 10  18 24 o 11.80913 4.024539  20.25811       15.90520 14.81665      19.8   21.98088       20.41601 17.59807       25.36894 12.53477 4.535961 12.44657 4.923768 0.8819771E-01  6.694657 0.01 
1 1 1 10  18 25 o 8.600141 3.670522  1.951766       15.57420 11.70089      -144.4 0.8122040E-01  19.82233 4.969091       25.17570 9.319574 4.059584 10.85778 4.651206 -1.538204      6.173648 0.00 
1 1 1 10  18 26 o 28.34724 3.615350  122.9860       27.98263 13.33427      -155.7 122.9860       27.98263 0.000000       0.000000 28.34724 3.615350 ?        ?        ?              ?        0.02 
1 1 1 10  19 0  o 145.5213 2.133642  2962.633       86.74789 66.03640      172.3  2970.296       105.5667 2946.698       152.2242 145.6579 2.594073 144.8548 3.764509 0.8030853      4.571733 0.35 
1 1 1 10  19 1  o 36.14540 1.454869  182.9308       14.66221 45.40357      -23.7  195.2800       21.03483 171.2604       20.44859 37.30894 2.025569 34.92543 2.105387 2.383511       2.921572 0.06 
1 1 1 10  19 2  o 86.93423 1.436433  1056.468       34.88888 38.20664      -117.5 1065.878       49.31913 1047.042       49.36155 87.29150 2.022240 86.51564 2.042130 0.7758560      2.873977 0.13 
1 1 1 10  19 3  o 115.8386 1.625258  1876.161       52.60010 49.70086      73.8   1889.744       74.26739 1862.490       74.50875 116.2070 2.287468 115.3639 2.311674 0.8431244      3.252129 0.20 
1 1 1 10  19 4  o 162.0455 1.982297  3673.111       89.74630 20.91028      3.3    3629.956       125.1143 3718.851       128.8071 160.9869 2.781670 162.9388 2.829466 -1.951904      3.967817 0.12 
1 1 1 10  19 5  f 185.9665 2.556633  4842.213       132.8354 77.16978      -90.5  4827.772       231.2862 4849.322       162.2672 185.2544 4.468589 185.9984 3.122559 -0.7440643     5.451483 0.43 
1 1 1 10  19 6  o 124.5224 1.940667  2169.071       67.51640 30.69934      96.9   2066.317       108.1305 2234.730       86.43684 121.3533 3.192000 126.3415 2.448735 -4.988205      4.023080 0.12 
1 1 1 10  19 7  o 189.5334 2.575214  5031.020       136.3672 14.07117      -2.7   5165.792       235.7635 4963.262       167.1682 191.5878 4.404513 188.1274 3.180466 3.460388       5.432780 0.08 
1 1 1 10  19 8  o 79.59248 2.241432  887.4889       49.79385 28.81136      49.9   0.000000       0.000000 887.4889       49.79385 ?        ?        79.59248 2.241432 ?              ?        0.07 
1 1 1 10  19 9  o 84.35165 1.536362  995.0099       36.20745 63.80240      141.7  1043.788       49.69530 939.8185       52.86136 86.35811 2.059688 81.89169 2.312719 4.466423       3.096931 0.16 
1 1 1 10  19 10 o 121.7826 2.028346  2075.964       69.01414 80.29078      -157.9 2068.124       80.92612 2096.873       132.1526 121.5061 2.383855 122.0098 3.881708 -0.5037537     4.555263 0.28 
1 1 1 10  19 11 o 48.14534 1.744880  324.7626       23.43213 75.48927      -7.7   323.6368       27.31577 327.8989       45.59285 48.03583 2.039986 48.18005 3.409040 -0.1442223     3.972795 0.11 
1 1 1 10  19 12 o 55.90198 1.617512  437.6243       25.23646 11.77060      132.6  439.6590       31.55919 434.0157       42.02858 55.99352 2.020644 55.54687 2.716398 0.4466553      3.385531 0.02 
1 1 1 10  19 13 f 70.40179 1.579543  693.6799       31.06891 46.81456      133.2  700.1816       40.27917 684.1294       48.81794 70.65748 2.042526 69.77213 2.508383 0.8853455      3.234795 0.11 
1 1 1 10  19 14 o 32.02832 2.959293  145.6712       26.18160 22.39474      -141.1 159.6144       42.81100 137.3406       33.09116 33.13810 4.760467 30.89782 3.921517 2.240276       6.167685 0.03 
1 1 1 10  19 15 o 66.48031 1.602026  619.2309       29.75593 34.06568      120.4  663.1791       38.44535 553.5701       46.99221 68.71276 2.004750 62.63210 2.691740 6.080666       3.356261 0.10 
1 1 1 10  19 16 o 51.64273 1.631833  374.3026       23.51528 19.81521      13.5   399.2713       29.12084 327.5083       39.86599 53.28514 1.959418 48.03534 2.985263 5.249805       3.570871 0.05 
1 1 1 10  19 17 o 77.39846 1.840977  841.5582       39.80995 9.873750      16.4   943.5927       59.76931 760.1976       53.37183 81.68079 2.622471 73.31028 2.609936 8.370506       3.699881 0.04 
1 1 1 10  19 18 o 42.87196 1.725779  258.7498       20.62913 13.54727      36.5   265.3449       24.73895 243.6973       37.37449 43.34815 2.048473 41.19220 3.274429 2.155945       3.862399 0.03 
1 1 1 10  19 19 o 33.27238 1.874753  156.5277       17.35715 35.80156      -158.5 164.9980       20.43182 134.5648       32.90054 34.09873 2.155693 30.19353 3.998303 3.905193       4.542405 0.06 
1 1 1 10  19 20 o 37.74973 1.793514  201.5612       18.86190 22.23191      -41.7  202.2307       22.30056 199.8786       35.35542 37.71902 2.124732 36.97984 3.462257 0.7391777      4.062230 0.04 
1 1 1 10  19 21 o 29.15761 2.729630  123.0613       21.97801 11.03233      -15.5  210.2602       38.73831 81.67088       26.68919 37.66699 3.729954 23.08709 4.295717 14.57990       5.689090 0.02 
1 1 1 10  19 22 o 32.50275 2.393574  152.1456       21.58344 8.160398      104.2  185.7585       26.29835 82.78636       37.77700 35.81478 2.646886 22.20864 5.963203 13.60614       6.524247 0.01 
1 1 1 10  19 23 o 11.56116 4.009139  19.01864       15.80468 8.196387      144.1  28.51212       20.10702 3.670482       25.56602 13.67178 4.523812 10.86708 4.671683 2.804698       6.503038 0.00 
1 1 1 10  19 24 o 32.66956 2.427471  155.0289       21.99853 2.305800      -99.6  214.6525       29.95165 85.19261       32.41544 38.22042 2.824845 22.57976 5.239701 15.64067       5.952664 0.00 
1 1 1 10  19 25 o 12.11145 4.536798  20.09025       20.71970 20.31098      159.1  20.09025       20.71970 0.000000       0.000000 12.11145 4.536798 ?        ?        ?              ?        0.01 
1 1 1 10  20 0  o 154.0516 1.694342  3318.751       72.92532 53.40773      -139.0 3503.974       121.4010 3214.185       91.21636 158.1554 2.747435 151.5557 2.154218 6.599716       3.491283 0.31 
1 1 1 10  20 1  o 22.04731 2.000324  68.56096       12.18762 34.46511      -130.1 59.05897       16.44130 80.15095       18.15810 20.31375 2.985945 23.75748 2.788671 -3.443727      4.085652 0.03 
1 1 1 10  20 2  o 76.93681 1.409436  827.5087       30.29636 73.34840      -18.8  864.3957       43.31063 792.1647       42.39507 78.58008 1.974310 75.21944 2.019145 3.360634       2.823977 0.21 
1 1 1 10  20 3  o 85.32867 1.728814  1018.277       41.21487 55.57710      99.8   1040.606       75.92757 1008.949       49.07407 86.08685 3.162209 84.91606 2.068480 1.170784       3.778647 0.17 
1 1 1 10  20 4  o 103.6153 1.562743  1501.221       45.23998 44.75336      -99.4  1461.976       62.36932 1544.796       65.72010 102.2054 2.184169 105.0555 2.239075 -2.850082      3.127947 0.16 
1 1 1 10  20 5  o 107.6617 1.586750  1620.865       47.72880 25.00581      -141.6 1606.868       66.27815 1635.943       68.78929 107.1440 2.214072 108.1028 2.277577 -0.9587708     3.176393 0.09 
1 1 1 10  20 6  o 19.30486 3.002127  53.48790       15.66617 82.94746      96.1   53.48790       15.66617 0.000000       0.000000 19.30486 3.002127 ?        ?        ?              ?        0.05 
1 1 1 10  20 7  o 96.16344 1.768911  1293.649       47.52552 53.60266      41.5   1262.898       74.43888 1314.809       61.74847 94.86994 2.811511 96.90126 2.280794 -2.031319      3.620306 0.17 
1 1 1 10  20 8  o 104.5424 1.617093  1528.706       47.23223 89.83565      138.3  1523.685       64.54668 1534.493       69.29918 104.3120 2.214771 104.6631 2.369866 -0.3510666     3.243682 0.29 
1 1 1 10  20 9  o 102.0450 2.200074  1458.351       62.72491 74.47083      -71.6  1458.351       62.72491 0.000000       0.000000 102.0450 2.200074 ?        ?        ?              ?        0.23 
1 1 1 10  20 10 o 123.8401 1.761105  2146.286       60.93366 48.03097      21.5   2176.764       84.15497 2112.699       88.34399 124.6170 2.417084 122.7412 2.576178 1.875832       3.532561 0.20 
1 1 1 10  20 11 o 86.49383 1.605474  1046.874       38.79708 30.80854      149.9  1114.919       52.95825 968.0474       56.99905 89.20329 2.124917 83.04227 2.459440 6.161011       3.250249 0.09 
1 1 1 10  20 12 o 51.81213 1.744832  376.3377       25.22178 46.98652      -68.5  392.2050       29.55563 333.8191       48.38139 52.86491 2.004700 48.50722 3.595506 4.357697       4.116611 0.09 
1 1 1 10  20 13 o 69.67715 3.382514  687.3082       65.65101 6.564227      -65.3  687.3082       65.65101 0.000000       0.000000 69.67715 3.382514 ?        ?        ?              ?        0.02 
1 1 1 10  20 14 o 49.60016 1.623893  345.1230       22.47323 22.89583      71.4   337.3075       27.44600 361.0239       39.14818 48.97985 2.009900 50.52876 2.783836 -1.548912      3.433575 0.05 
1 1 1 10  20 15 o 18.38311 2.713814  48.69084       13.51973 8.716687      -178.2 52.98643       15.16580 32.06260       29.83850 19.14864 2.927608 15.63992 5.502829 3.508720       6.233138 0.01 
1 1 1 10  20 16 o 56.58267 1.613122  449.5681       25.47522 26.64611      -92.8  488.0127       32.41189 387.4328       41.20555 58.87990 1.973060 52.23726 2.833961 6.642639       3.453158 0.07 
1 1 1 10  20 17 o 41.43367 1.937447  242.1800       22.36607 32.66525      -70.9  263.9423       24.44781 130.4721       55.38976 43.23899 2.029397 28.64440 6.984953 14.59459       7.273790 0.07 
1 1 1 10  20 18 o 21.16979 2.356145  64.23172       13.69987 24.39519      135.9  71.25113       15.22608 34.38955       31.39447 22.27856 2.488649 15.84369 5.637900 6.434866       6.162735 0.03 
1 1 1 10  20 19 o 22.88322 2.608607  75.62750       16.38023 13.80986      -101.2 93.09885       19.24761 29.74018       31.19320 25.37194 2.759676 15.05042 5.580450 10.32153       6.225531 0.02 
1 1 1 10  20 20 f 14.40955 4.494171  31.40685       20.04943 26.02526      -25.6  43.21696       29.53648 21.31504       27.30336 16.72870 5.480389 13.42323 5.165424 3.305464       7.531021 0.02 
1 1 1 10  20 21 o 26.46755 2.074331  100.3098       15.21673 32.51812      97.2   117.5603       18.33375 62.11481       27.28055 28.58293 2.315611 19.67289 4.964144 8.910042       5.477662 0.05 
1 1 1 10  20 22 o 6.733284 3.063159  -6.563938      12.62500 11.42356      -37.8  -4.667356      16.36535 -9.351783      19.84147 8.015710 3.580475 8.406106 3.830340 -0.3903961     5.243216 0.00 
1 1 1 10  20 23 o 21.24754 3.017669  67.54389       17.41073 17.88138      77.6   91.97211       22.59191 31.81594       27.32191 24.66504 3.366132 14.46926 5.245757 10.19578       6.232881 0.02 
1 1 1 10  20 24 o 26.12044 3.482444  104.0988       24.78152 14.41305      -82.6  104.0988       24.78152 0.000000       0.000000 26.12044 3.482444 ?        ?        ?              ?        0.02 
1 1 1 10  20 25 o 19.50459 3.430415  58.75204       18.01149 12.68606      178.7  60.93917       22.68223 55.01904       29.63323 19.37887 4.301602 17.77571 5.450138 1.603161       6.943182 0.01 
1 1 1 10  21 0  o 115.6608 1.434960  1870.405       46.36997 13.12763      32.8   1801.631       72.67924 1917.618       60.21844 113.4369 2.293218 117.0781 1.840954 -3.641281      2.940742 0.06 
1 1 1 10  21 1  f 83.94053 1.260903  984.9657       29.57089 58.35122      -128.3 1015.042       48.64991 967.3430       37.23979 85.16506 2.044607 83.16873 1.602641 1.996330       2.597860 0.18 
1 1 1 10  21 2  o 57.02119 1.447708  454.9143       23.04500 104.0074      74.3   514.6696       52.62102 440.7339       25.63395 60.48956 3.124223 56.11255 1.636851 4.377014       3.527045 0.22 
1 1 1 10  21 3  o 211.2314 2.420991  6249.242       142.8771 57.81927      -97.4  6333.700       204.0247 6167.963       200.1484 212.3736 3.438518 209.5830 3.418104 2.790604       4.848385 0.41 
1 1 1 10  21 4  o 60.13699 2.068114  506.7886       34.69606 25.75340      -69.1  0.000000       0.000000 506.7886       34.69606 ?        ?        60.13699 2.068114 ?              ?        0.06 
1 1 1 10  21 5  o 157.0226 1.958257  3450.674       85.90980 131.5876      102.0  3477.394       121.3527 3423.829       121.6374 157.4872 2.757994 156.2637 2.786109 1.223495       3.920324 0.60 
1 1 1 10  21 6  o 41.89796 1.692250  245.9841       19.76850 94.42697      -25.9  246.9268       28.34967 245.0919       27.57999 41.90978 2.431592 41.75950 2.373669 0.1502800      3.398080 0.14 
1 1 1 10  21 7  o 73.25616 1.485225  750.5707       30.39816 57.33204      -175.1 762.0072       41.23870 736.9625       44.98406 73.74886 2.003278 72.50120 2.223393 1.247658       2.992758 0.14 
1 1 1 10  21 8  o 120.7852 2.023504  2042.814       68.28553 61.18625      -144.9 2015.235       79.32887 2121.699       134.1669 119.9152 2.367807 122.6386 3.920720 -2.723396      4.580235 0.25 
1 1 1 10  21 9  o 43.70124 1.859046  267.8639       22.64652 51.78111      -8.5   266.5969       30.90039 269.3340       33.28659 43.52031 2.552537 43.71909 2.738891 -0.1987762     3.743925 0.08 
1 1 1 10  21 10 o 100.4276 1.633550  1411.662       45.83493 68.45892      56.3   1448.681       62.72497 1369.248       67.14085 101.6543 2.208533 98.79081 2.432537 2.863472       3.285553 0.24 
1 1 1 10  21 11 o 69.67065 1.983409  680.9248       38.56833 37.16139      -145.7 689.7909       66.32692 676.3954       47.40717 69.83989 3.409493 69.36218 2.450152 0.4777069      4.198558 0.10 
1 1 1 10  21 12 o 51.07113 1.625391  365.7325       23.16278 3.951822      -124.5 358.4719       28.69589 379.3081       39.23875 50.50680 2.037754 51.83890 2.718750 -1.332104      3.397652 0.01 
1 1 1 10  21 13 o 52.97832 1.632425  393.7709       24.13369 40.20736      53.1   440.2740       30.99600 322.1775       38.45930 55.96603 1.985450 47.68596 2.900406 8.280071       3.514878 0.10 
1 1 1 10  21 14 o 18.63043 2.782897  50.08035       14.04206 53.88390      176.3  52.74290       15.35477 36.47565       34.70871 19.08839 2.976176 16.68547 5.928997 2.402918       6.634051 0.05 
1 1 1 10  21 15 o 62.04943 1.583613  540.5423       27.43106 34.48896      -46.4  574.2376       34.93573 486.3710       44.29654 63.87135 1.960050 58.57019 2.714344 5.301155       3.348053 0.11 
1 1 1 10  21 16 o 18.88684 2.828504  51.71829       14.46674 14.38391      -97.9  57.63977       15.18475 -6.491138      47.60899 19.96635 2.798822 14.07069 6.205234 5.895666       6.807227 0.01 
1 1 1 10  21 17 o 10.11495 3.409846  13.87543       11.41540 4.671177      -106.5 8.219422       12.41123 44.93828       29.08578 9.066888 3.484277 17.25988 5.417435 -8.192988      6.441179 0.00 
1 1 1 10  21 18 o 25.59295 2.133799  93.43587       15.11884 23.92368      -60.0  89.83638       17.05050 106.6764       32.70168 25.00279 2.473198 26.45482 4.590794 -1.452034      5.214604 0.03 
1 1 1 10  21 19 o 13.87797 4.598818  28.36078       20.77712 16.78736      88.1   28.87497       30.02965 27.88859       28.77693 14.70366 5.470922 14.45619 5.359989 0.2474785      7.659012 0.01 
1 1 1 10  21 20 o 19.00666 2.889548  53.37949       14.86171 15.24685      32.5   51.84890       17.81021 56.88877       26.96808 18.47515 3.579707 18.80292 5.033799 -0.3277645     6.176847 0.02 
1 1 1 10  21 21 o 16.47094 3.274623  41.23447       14.53840 19.16887      -173.6 44.95481       18.50283 35.23132       23.50370 16.94438 3.977090 14.96883 4.887857 1.975553       6.301459 0.02 
1 1 1 10  21 22 o 10.70464 3.613911  16.58846       12.82260 10.65103      73.2   30.07809       17.99313 2.668292       18.27800 13.82571 4.248346 9.294482 3.971888 4.531227       5.815870 0.01 
1 1 1 10  21 23 o 35.20606 2.856141  183.4286       27.85256 18.52257      -19.6  183.4286       27.85256 0.000000       0.000000 35.20606 2.856141 ?        ?        ?              ?        0.04 
1 1 1 10  21 24 o 15.30423 3.860088  37.51180       16.50040 22.97262      170.4  41.57460       20.40236 29.82983       28.05458 15.87612 4.431490 13.98726 5.270660 1.888859       6.886071 0.02 
1 1 1 10  22 0  o 86.80003 1.289995  1053.375       31.28375 51.45605      16.4   1101.610       52.65213 1027.056       38.89333 88.70176 2.124579 85.68784 1.624595 3.013924       2.674536 0.18 
1 1 1 10  22 1  o 48.26513 1.758065  326.3634       23.66754 48.55124      134.6  271.7531       44.42213 348.0098       27.96757 43.80728 3.662963 49.82037 2.013411 -6.013092      4.179847 0.09 
1 1 1 10  22 2  o 148.7221 1.667831  3094.270       69.30083 23.20863      -100.1 3275.439       115.6498 2992.770       86.56364 152.8339 2.708410 146.1978 2.119258 6.636047       3.439002 0.14 
1 1 1 10  22 3  o 47.77718 1.938117  320.0383       25.81719 46.27391      -22.8  0.000000       0.000000 320.0383       25.81719 ?        ?        47.77718 1.938117 ?              ?        0.08 
1 1 1 10  22 4  o 68.70399 1.551974  660.2786       29.79047 39.44269      33.8   631.8001       37.27804 710.6068       49.55650 67.14786 1.989249 71.15533 2.496639 -4.007477      3.192228 0.10 
1 1 1 10  22 5  o 56.03239 1.452836  439.4273       22.72480 30.93383      168.0  465.1942       31.48238 411.3976       32.83576 57.60891 1.958842 54.14923 2.174846 3.459679       2.926946 0.06 
1 1 1 10  22 6  o 105.9561 1.903802  1571.752       56.35841 32.03990      8.0    1577.691       66.15617 1556.040       107.6147 106.1127 2.231475 105.0505 3.672240 1.062202       4.297071 0.12 
1 1 1 10  22 7  o 29.93685 1.856081  125.9584       15.44801 24.84313      -96.9  123.3219       19.56349 130.3250       25.17698 29.56125 2.389051 30.30700 3.013249 -0.7457485     3.845417 0.03 
1 1 1 10  22 8  o 56.79424 1.555200  451.7259       24.65429 59.01348      -23.6  444.5147       31.88163 462.4532       38.88494 56.28907 2.030569 57.36263 2.431801 -1.073559      3.168101 0.13 
1 1 1 10  22 9  o 97.68146 1.613407  1335.767       44.03184 50.27126      -20.9  1424.036       61.42813 1242.486       63.14835 100.7684 2.181886 94.05647 2.405021 6.711922       3.247269 0.19 
1 1 1 10  22 10 o 75.32311 2.375421  797.6534       49.92710 43.56705      -164.6 0.000000       0.000000 797.6534       49.92710 ?        ?        75.32311 2.375421 ?              ?        0.14 
1 1 1 10  22 11 o 61.32825 1.765121  527.7343       30.21300 51.04567      122.3  561.2667       43.81370 497.3322       41.71852 63.11286 2.489626 59.39746 2.519636 3.715397       3.542147 0.15 
1 1 1 10  22 12 o 22.80535 2.335572  73.94001       14.67132 21.38412      -97.6  67.17511       17.08088 92.97222       28.64996 21.61912 2.901036 25.17761 4.222187 -3.558493      5.122779 0.02 
1 1 1 10  22 13 o 84.08929 1.590409  991.7319       37.36461 27.84395      -172.0 1086.833       50.88041 880.4112       55.04845 87.90704 2.071649 78.96078 2.498445 8.946259       3.245605 0.12 
1 1 1 10  22 14 o 67.48193 1.995682  641.3582       37.58481 4.281547      12.2   641.3582       37.58481 0.000000       0.000000 67.48193 1.995682 ?        ?        ?              ?        0.02 
1 1 1 10  22 15 o 19.94811 2.830986  57.61706       15.33533 19.84190      -125.3 57.61706       15.33533 0.000000       0.000000 19.94811 2.830986 ?        ?        ?              ?        0.02 
1 1 1 10  22 16 o 18.00768 2.664067  47.08369       12.99944 13.61846      46.9   45.46730       14.47269 53.83249       29.57265 17.58958 3.055812 18.66361 5.378273 -1.074028      6.185775 0.01 
1 1 1 10  22 17 o 17.59866 2.737617  45.27991       13.02307 21.18551      -150.4 47.50386       14.46204 35.74318       29.94799 17.96383 2.986313 15.75774 5.515331 2.206088       6.271917 0.02 
1 1 1 10  22 18 f 24.11679 3.559252  86.73695       23.26233 21.37002      56.0   135.3992       34.61435 46.65752       31.41384 29.86558 4.269706 17.26302 5.651667 12.60256       7.083200 0.03 
1 1 1 10  22 19 o 18.53296 2.562975  50.23236       12.91605 2.006081      136.6  53.54844       14.83917 39.86820       26.23397 19.03917 2.879510 15.94981 5.160730 3.089357       5.909713 0.00 
1 1 1 10  22 20 f 11.71830 3.612102  20.71325       12.99485 10.46222      -122.1 28.60761       15.27645 0.4639491E-01  24.71731 13.57850 3.850394 10.33639 4.517272 3.242109       5.935595 0.01 
1 1 1 10  22 21 o 8.457912 3.409712  5.929062       12.39925 4.663262      5.6    7.272214       15.92469 3.861076       19.75979 9.438117 3.842501 9.737159 4.144425 -0.2990417     5.651643 0.00 
1 1 1 10  22 22 o 39.33335 2.121379  223.2848       23.22631 14.40877      -132.0 276.5275       30.23492 146.6283       36.27886 43.52051 2.497071 30.26821 4.420366 13.25230       5.076909 0.04 
1 1 1 10  22 23 o 26.54768 2.543740  103.9356       18.63678 18.95434      28.0   137.9964       23.92989 51.42876       29.71126 30.42538 2.848207 17.11089 5.488113 13.31450       6.183176 0.03 
1 1 1 10  22 24 o 10.91011 4.716041  5.870479       26.33309 9.071761      -124.3 0.000000       0.000000 5.870479       26.33309 ?        ?        10.91011 4.716041 ?              ?        0.01 
1 1 1 10  23 0  o 46.08447 1.289336  297.2150       16.58459 32.17471      140.3  269.5388       30.48255 308.8521       19.76612 43.77124 2.503030 46.96340 1.508394 -3.192162      2.922398 0.06 
1 1 1 10  23 1  o 37.34745 1.355393  195.3292       14.11939 34.76267      101.8  264.8782       35.45400 182.2196       15.39270 43.32942 2.946201 36.05802 1.531412 7.271400       3.320441 0.05 
1 1 1 10  23 2  o 47.64960 1.249508  317.7090       16.62012 36.07669      13.6   338.3618       29.94962 308.5187       19.97868 49.09194 2.189092 46.93533 1.525575 2.156612       2.668240 0.07 
1 1 1 10  23 3  o 76.84996 1.254403  825.8710       26.93343 58.66207      -160.8 944.5325       46.75556 766.9405       32.94947 82.11689 2.037933 74.03421 1.592961 8.082680       2.586638 0.18 
1 1 1 10  23 4  o 69.05602 1.458184  667.1087       28.13356 34.26157      -42.5  657.0871       38.75361 678.2751       40.90744 68.46049 2.028339 69.54657 2.107741 -1.086082      2.925189 0.10 
1 1 1 10  23 5  f 39.73844 2.130315  221.9364       23.56542 36.55655      -34.9  221.9364       23.56542 0.000000       0.000000 39.73844 2.130315 ?        ?        ?              ?        0.06 
1 1 1 10  23 6  o 59.57925 1.485735  496.7153       24.73131 71.14529      -110.3 534.6302       33.68022 452.3509       36.43240 61.74242 1.954916 56.74285 2.302868 4.999573       3.020745 0.18 
1 1 1 10  23 7  o 58.18645 1.604900  474.3418       26.06547 70.89714      72.8   498.2458       33.02390 434.8432       42.45058 59.59011 1.986327 55.55065 2.743655 4.039467       3.387202 0.17 
1 1 1 10  23 8  o 44.24663 1.594096  274.5037       19.67411 30.16449      76.9   272.4988       25.35659 277.5364       31.18622 44.02912 2.067065 44.36777 2.526288 -0.3386536     3.264182 0.06 
1 1 1 10  23 9  o 48.16069 2.073044  326.1430       27.82876 65.67184      -144.4 368.0031       48.30116 305.3430       34.04783 50.88940 3.416991 46.50267 2.631336 4.386726       4.312744 0.14 
1 1 1 10  23 10 o 10.82168 3.501306  16.15373       12.07550 2.450285      109.9  9.581622       14.04113 34.82161       23.66450 9.759025 3.716944 15.58646 4.885740 -5.827435      6.138903 0.00 
1 1 1 10  23 11 o 31.09470 1.885950  136.2778       16.30725 11.89158      59.4   138.8396       19.75188 130.7933       28.90083 31.32458 2.272350 30.13346 3.497721 1.191116       4.171046 0.02 
1 1 1 10  23 12 o 29.97804 2.123931  127.1345       17.67394 22.10157      -157.8 137.5953       22.57769 110.5799       28.40253 31.09405 2.623361 27.55871 3.789008 3.535337       4.608536 0.04 
1 1 1 10  23 13 o 15.34900 3.081031  34.67213       12.75294 43.27029      -3.5   34.06316       14.50556 36.74522       26.76392 15.14050 3.499275 15.97400 5.215837 -0.8334999     6.280913 0.04 
1 1 1 10  23 14 o 28.85413 2.038520  117.9942       16.32785 26.20720      73.8   128.3769       18.80555 86.19613       32.91022 30.05593 2.255931 23.72662 5.115350 6.329306       5.590710 0.04 
1 1 1 10  23 15 o 36.80605 1.775885  191.3455       18.20796 8.738508      -101.9 208.5246       21.68248 150.2530       33.53428 38.36300 2.030180 31.94575 3.833703 6.417242       4.338076 0.02 
1 1 1 10  23 16 o 47.60187 1.996368  321.3526       26.49172 14.65477      2.7    321.3526       26.49172 0.000000       0.000000 47.60187 1.996368 ?        ?        ?              ?        0.05 
1 1 1 10  23 17 o 34.37568 3.057423  172.4669       29.05812 9.785935      -115.5 206.8227       38.15300 125.0103       44.84118 37.30512 3.709682 27.59472 5.988543 9.710403       7.044458 0.02 
1 1 1 10  23 18 o 37.31433 1.748286  197.6714       18.17564 6.977767      163.8  225.8482       22.19129 140.2479       31.67974 39.79307 2.002453 30.49539 3.800483 9.297674       4.295753 0.02 
1 1 1 10  23 19 o 9.736686 3.376722  13.06372       11.21187 0.7650831     -159.9 13.14067       12.61666 12.77475       24.44938 9.949993 3.570281 11.69094 4.760604 -1.740946      5.950652 0.00 
1 1 1 10  23 20 o 27.11542 2.790911  108.6249       20.84171 6.214593      -127.3 108.6249       20.84171 0.000000       0.000000 27.11542 2.790911 ?        ?        ?              ?        0.01 
1 1 1 10  23 21 o 13.44446 3.394064  28.26438       12.74858 10.22682      62.4   35.10065       16.65839 18.60081       19.80579 14.79524 3.954225 11.72325 4.426107 3.071992       5.935177 0.01 
1 1 1 10  23 22 o 30.16896 2.277748  132.7551       19.05710 7.260736      -51.1  157.8193       23.97254 89.71864       31.41275 32.67098 2.648984 22.94633 5.038146 9.724649       5.692102 0.01 
1 1 1 10  23 23 o 18.87438 5.193118  62.77250       28.24133 18.77630      -90.9  0.000000       0.000000 62.77250       28.24133 ?        ?        18.87438 5.193118 ?              ?        0.02 
1 1 1 10  24 0  o 80.66538 1.310138  910.1373       29.52672 42.53536      -139.6 1003.479       53.64375 869.5665       35.36616 84.56296 2.272594 78.82186 1.605944 5.741096       2.782758 0.15 
1 1 1 10  24 1  o 52.99884 1.266167  392.8568       18.74857 33.71939      17.7   436.2771       35.24199 375.7171       22.14188 55.73170 2.268065 51.79294 1.531830 3.938755       2.736900 0.08 
1 1 1 10  24 2  o 72.33929 1.391669  732.1107       28.12684 47.34275      -109.7 786.8046       59.95758 716.6783       31.84873 74.75664 2.876037 71.55625 1.593066 3.200386       3.287772 0.15 
1 1 1 10  24 3  o 124.8192 1.728890  2181.702       60.29201 22.64718      -160.0 2331.983       89.53796 2057.032       81.55203 128.8802 2.486625 121.0622 2.411100 7.817924       3.463627 0.13 
1 1 1 10  24 4  o 23.76227 1.400008  79.28309       9.253385 34.71591      -83.2  172.1181       21.81775 58.92131       10.21790 34.95479 2.245932 20.42961 1.808828 14.52518       2.883759 0.04 
1 1 1 10  24 5  o 47.37236 1.232248  314.1434       16.29539 41.29992      109.2  360.0624       28.92709 292.7979       19.72248 50.63053 2.049178 45.70573 1.546701 4.924793       2.567375 0.09 
1 1 1 10  24 6  o 70.78505 1.481968  701.4973       29.30833 17.52727      16.0   757.5677       40.92469 642.4629       41.99242 73.46675 1.995658 67.61119 2.226045 5.855560       2.989637 0.06 
1 1 1 10  24 7  o 55.89187 1.595221  438.0142       24.88489 13.63723      -141.9 437.3230       31.13961 439.2356       41.39576 55.78860 2.001064 55.78609 2.663640 0.2513885E-02  3.331552 0.04 
1 1 1 10  24 8  o 23.60937 2.083554  78.90646       13.60269 47.65704      -138.2 77.60698       16.99774 81.22091       22.68449 23.31613 2.656635 23.67258 3.538229 -0.3564548     4.424564 0.06 
1 1 1 10  24 9  o 64.77311 1.515106  588.1216       27.41880 46.49628      179.1  626.9648       36.57663 538.2939       41.42681 66.77177 1.962780 61.76164 2.405376 5.010128       3.104568 0.17 
1 1 1 10  24 10 o 11.31983 3.409371  18.43345       11.66653 39.03291      21.0   26.11916       13.55900 -3.479407      22.89471 13.30272 3.572855 9.973302 4.353286 3.329422       5.631731 0.02 
1 1 1 10  24 11 o 38.05692 1.676713  203.7994       17.78426 36.40337      16.3   213.1020       21.96809 186.1089       30.29421 38.85273 2.030815 36.06330 3.034784 2.789429       3.651592 0.09 
1 1 1 10  24 12 o 33.59962 2.047183  159.7253       19.12651 34.31929      -179.7 163.8518       20.33412 128.0467       56.33995 34.01032 2.150970 28.22412 7.140486 5.786205       7.457427 0.07 
1 1 1 10  24 13 f 13.16330 3.306771  25.82649       12.14390 20.93294      -63.3  21.40313       13.72394 41.78678       26.06891 12.12556 3.707343 16.65552 5.112830 -4.529964      6.315491 0.02 
1 1 1 10  24 14 o 26.58692 2.386768  101.2022       17.54073 27.79337      117.1  130.1092       22.04658 51.34076       28.95493 30.09283 2.649228 18.17038 5.346619 11.92245       5.966970 0.05 
1 1 1 10  24 15 o 22.89336 2.303949  75.32389       14.53627 15.14748      -64.2  75.68948       16.72599 74.19538       29.38605 22.84134 2.671348 21.72925 4.951209 1.112091       5.625884 0.02 
1 1 1 10  24 16 o 22.35831 2.412681  72.32326       14.83290 22.74485      -35.3  78.60759       16.83598 50.52713       31.35440 23.24381 2.639176 17.73340 5.632415 5.510414       6.220076 0.04 
1 1 1 10  24 17 o 29.60063 1.913178  125.0697       15.73747 38.78733      139.1  148.1582       18.59556 66.79509       29.54271 32.16657 2.080314 20.20514 5.202288 11.96143       5.602812 0.08 
1 1 1 10  24 18 o 29.93172 1.866617  128.0880       15.53212 19.01608      -48.5  147.0187       18.41613 81.44196       28.90831 31.99227 2.071493 22.42947 4.760553 9.562799       5.191719 0.04 
1 1 1 10  24 19 o 13.35527 3.507588  27.85944       13.25375 13.63949      101.3  33.19093       14.78947 6.113013       29.86909 14.53085 3.648621 11.61154 5.020978 2.919315       6.206663 0.01 
1 1 1 10  24 20 o 11.28376 3.457250  19.61001       11.92674 11.80094      -159.2 33.61107       15.02278 -4.259617      19.61520 14.54506 3.691224 8.712496 3.903736 5.832560       5.372550 0.01 
1 1 1 10  24 21 o 9.561409 3.587895  11.69627       12.97076 26.02665      4.3    9.010059       14.94436 19.89928       26.11522 9.406754 3.760129 12.44556 4.972032 -3.038803      6.233752 0.02 
1 1 1 10  24 22 o 15.92766 5.333862  44.97391       27.93524 18.79237      -168.2 0.000000       0.000000 44.97391       27.93524 ?        ?        15.92766 5.333862 ?              ?        0.02 
1 1 1 10  25 0  o 51.49524 1.320499  371.2979       18.98267 20.72163      81.9   355.1198       37.44820 376.8925       22.02161 50.17704 2.680986 51.86242 1.521442 -1.685375      3.082608 0.06 
1 1 1 10  25 1  o 87.24178 1.352110  1065.128       32.95699 44.10337      31.3   1247.109       61.09955 990.4548       39.13895 94.23811 2.320602 84.08938 1.665932 10.14873       2.856663 0.20 
1 1 1 10  25 2  o 30.10277 2.911983  128.8322       24.18552 67.55096      -74.7  145.9090       27.99256 78.54678       48.03530 32.00407 3.172293 22.99088 6.916608 9.013193       7.609396 0.10 
1 1 1 10  25 3  o 49.91626 1.255331  348.8742       17.49308 37.04977      155.8  461.4953       34.40906 309.6214       20.31412 57.29519 2.153363 46.99317 1.549339 10.30202       2.652815 0.10 
1 1 1 10  25 4  o 26.16912 1.516303  96.23901       11.03880 38.37951      155.0  73.56242       29.66318 99.88425       11.89299 22.22811 4.907831 26.65244 1.604572 -4.424328      5.163473 0.05 
1 1 1 10  25 5  o 69.21639 1.254376  670.5969       24.25759 25.42673      -20.2  741.1568       41.34646 633.5621       29.95463 72.62024 2.039860 67.23689 1.594577 5.383354       2.589151 0.09 
1 1 1 10  25 6  o 18.68665 1.797771  49.44848       9.270228 24.34437      103.7  33.22913       32.54743 50.88042       9.670789 16.06949 5.738084 18.95029 1.850102 -2.880800      6.028971 0.03 
1 1 1 10  25 7  o 32.77923 1.328753  150.7633       12.14375 39.81553      -90.4  143.7668       21.11695 154.2204       14.84378 31.84959 2.390547 33.11987 1.608964 -1.270271      2.881576 0.08 
1 1 1 10  25 8  o 33.82695 1.704087  161.0573       16.05330 37.63919      34.8   181.5029       20.81851 131.0690       25.21309 35.85030 2.087511 30.24751 3.023993 5.602793       3.674539 0.08 
1 1 1 10  25 9  o 22.71389 2.174734  73.37841       13.63258 46.27571      64.1   75.31971       16.19323 68.65443       25.26043 22.93548 2.571272 21.41886 4.369359 1.516619       5.069787 0.07 
1 1 1 10  25 10 o 31.92029 1.743521  143.6899       15.49005 27.68898      -133.7 132.1165       18.95052 166.9902       26.88878 30.50870 2.238832 34.16526 2.842656 -3.656567      3.618433 0.06 
1 1 1 10  25 11 o 12.23108 3.506256  22.06387       12.59998 27.06425      -11.3  19.99060       12.99275 54.80896       51.63532 11.74992 3.610006 19.67365 7.199552 -7.923735      8.053924 0.02 
1 1 1 10  25 12 f 33.93428 1.736493  162.6604       16.40877 6.964975      129.9  174.1415       19.78981 137.4026       29.35261 35.04485 2.029875 30.65801 3.488819 4.386833       4.036366 0.02 
1 1 1 10  25 13 o 13.71335 3.182775  28.18334       11.95885 28.08547      -121.1 36.68426       13.53958 -1.979390      25.50398 15.67718 3.199615 10.50611 4.590082 5.171068       5.595211 0.03 
1 1 1 10  25 14 o 16.49728 4.267076  42.21829       19.81419 18.00607      41.3   39.35933       28.14563 45.02736       27.89899 16.04047 5.353588 16.92736 5.304715 -0.8868942     7.536638 0.02 
1 1 1 10  25 15 o 20.41422 2.810198  61.30830       15.60322 12.49128      -85.6  64.85410       18.14661 51.25158       30.56098 20.85053 3.218561 17.76252 5.549902 3.088009       6.415649 0.02 
1 1 1 10  25 16 o 7.645777 3.224981  1.875619       11.78488 13.03972      145.8  13.34064       13.08462 -47.38528      27.12221 10.07647 3.633337 7.645024 3.746794 2.431448       5.219158 0.01 
1 1 1 10  25 17 o 23.67358 2.138759  81.03114       13.99367 8.044694      147.8  99.27545       16.33296 30.67133       27.13583 26.17396 2.255472 14.28011 5.220244 11.89384       5.686660 0.01 
1 1 1 10  25 18 o 13.13965 3.149589  26.68683       11.41188 10.37869      150.9  40.66817       13.32055 -11.88468      22.12488 16.33950 3.029438 8.594794 3.963655 7.744710       4.988793 0.01 
1 1 1 10  25 19 o 19.61437 2.481132  56.98988       13.29304 8.968749      -92.5  65.33152       17.67683 46.13284       20.16667 20.67848 3.159801 16.73977 4.292042 3.938713       5.329725 0.01 
1 1 1 10  25 20 o 10.51480 3.652338  16.30008       13.11928 17.62193      -32.5  22.72567       15.04368 -4.105898      26.80875 12.01455 3.909596 10.01164 4.518087 2.002909       5.974785 0.01 
1 1 1 10  25 21 o 11.90260 4.901373  16.62220       26.28328 6.095502      -70.6  0.000000       0.000000 16.62220       26.28328 ?        ?        11.90260 4.901373 ?              ?        0.00 
1 1 1 10  26 0  o 33.64622 1.458892  158.8761       13.68160 13.98597      33.4   217.1154       33.18293 146.9478       15.01749 39.07071 3.064356 32.33246 1.668086 6.738251       3.488953 0.03 
1 1 1 10  26 1  o 33.83242 1.450359  160.6434       13.67759 18.12180      -119.4 177.3521       30.77014 156.5291       15.26901 35.26037 3.156794 33.37352 1.642610 1.886848       3.558583 0.04 
1 1 1 10  26 2  o 49.82174 1.315042  347.8372       18.28899 67.46221      173.8  370.0554       36.58384 340.4343       21.11717 51.16897 2.567209 49.26022 1.536243 1.908749       2.991756 0.20 
1 1 1 10  26 3  o 45.23526 1.394355  286.9512       17.60120 15.60719      58.9   363.8017       49.28628 275.7173       18.84380 50.44989 3.518730 44.32339 1.523952 6.126503       3.834565 0.05 
1 1 1 10  26 4  o 30.87311 1.366355  133.8150       11.75649 42.54866      -63.5  166.5498       25.59803 125.0644       13.23489 34.22341 2.698979 29.81709 1.594507 4.406317       3.134795 0.09 
1 1 1 10  26 5  o 36.18322 1.542287  183.9897       15.55557 18.53949      26.7   0.000000       0.000000 183.9897       15.55557 ?        ?        36.18322 1.542287 ?              ?        0.05 
1 1 1 10  26 6  o 54.03295 1.359022  409.5357       20.49987 3.699524      -3.7   339.9302       40.70623 433.1875       23.72852 48.82646 2.998434 55.54183 1.530572 -6.715370      3.366490 0.01 
1 1 1 10  26 7  o 43.65686 1.258944  267.3437       15.33967 10.21681      179.0  258.0761       25.88078 272.3625       19.04556 42.71848 2.175622 44.01859 1.551051 -1.300114      2.671907 0.03 
1 1 1 10  26 8  f 51.32015 1.244997  369.2140       17.85118 15.95531      54.5   455.1348       30.74202 325.5046       21.92658 56.80567 1.939847 48.09879 1.634018 8.706882       2.536340 0.06 
1 1 1 10  26 9  o 39.68613 1.620342  221.8346       17.92842 12.35113      -138.2 238.9343       23.29296 196.9794       28.08270 41.09428 2.035100 37.11016 2.727595 3.984123       3.403147 0.04 
1 1 1 10  26 10 o 68.67233 2.007379  666.8231       38.47297 4.788964      1.8    666.8231       38.47297 0.000000       0.000000 68.67233 2.007379 ?        ?        ?              ?        0.02 
1 1 1 10  26 11 o 23.58778 2.080521  79.40622       13.57063 25.76226      -64.3  90.45416       16.21607 53.58589       24.79052 25.12041 2.337329 18.56582 4.757915 6.554585       5.301025 0.05 
1 1 1 10  26 12 o 26.16867 1.950767  97.54133       14.15996 8.170095      97.3   105.8047       16.74614 76.81230       26.52319 27.18395 2.224345 22.32692 4.408443 4.857033       4.937821 0.02 
1 1 1 10  26 13 o 9.438826 3.979682  3.475605       17.93436 21.68106      142.4  -4.674994      24.80043 12.41013       25.96570 9.992552 4.439012 12.01476 4.900916 -2.022209      6.612398 0.01 
1 1 1 10  26 14 o 23.54053 2.170218  79.84587       14.11293 26.28874      -1.2   85.41912       15.79524 57.78386       31.42640 24.28984 2.357104 18.64677 5.591032 5.643072       6.067584 0.05 
1 1 1 10  26 15 o 24.25961 2.141729  84.92989       14.36747 20.44303      136.6  97.06990       16.71071 50.51799       28.13452 25.87118 2.337069 17.43334 5.303811 8.437841       5.795887 0.04 
1 1 1 10  26 16 o 23.66165 2.152421  81.14424       14.07372 39.65249      -128.9 84.39319       16.42547 72.17243       27.29521 23.99288 2.486325 20.91698 4.775941 3.075903       5.384368 0.08 
1 1 1 10  26 17 o 7.393150 3.251029  -1.532556      12.98076 21.35507      33.3   -0.5077946     14.46063 -5.784542      29.45587 7.921649 3.458707 10.41530 4.714643 -2.493651      5.847266 0.01 
1 1 1 10  26 18 o 8.127395 3.277382  5.812211       11.45900 10.18176      -158.9 2.824476       14.35315 11.06380       19.02924 8.316084 3.535627 10.38061 4.209914 -2.064530      5.497639 0.01 
1 1 1 10  26 19 o 15.03269 3.119590  35.24663       12.67262 19.29363      -18.4  42.16662       16.52849 25.37665       19.73963 16.15208 3.736891 12.64996 4.473577 3.502128       5.829000 0.02 
1 1 1 10  26 20 o 11.17763 4.760942  10.86058       26.10854 6.343720      -108.6 0.000000       0.000000 10.86058       26.10854 ?        ?        11.17763 4.760942 ?              ?        0.00 
1 1 1 10  26 21 o 11.57926 4.892596  13.75380       27.20029 7.679821      179.8  0.000000       0.000000 13.75380       27.20029 ?        ?        11.57926 4.892596 ?              ?        0.01 
1 1 1 10  27 0  o 77.92580 1.370230  851.2539       29.83221 25.22773      175.5  893.0071       56.32476 834.9742       35.17043 79.43806 2.541083 77.12077 1.632283 2.317291       3.020174 0.15 
1 1 1 10  27 1  o 41.47527 1.432608  241.5336       16.57582 21.94452      -42.0  222.4364       33.40675 247.7709       19.09175 39.44009 3.055510 41.97657 1.631005 -2.536484      3.463570 0.07 
1 1 1 10  27 2  o 50.83286 1.315964  362.4570       18.67386 7.884673      -64.6  436.3050       38.58641 339.8717       21.33920 55.48833 2.495368 49.18221 1.554910 6.306118       2.940171 0.03 
1 1 1 10  27 3  o 27.70073 1.545531  108.0543       11.91391 11.74904      108.6  125.2012       37.45135 106.1236       12.56673 28.92111 4.803341 27.43648 1.646975 1.484636       5.077855 0.03 
1 1 1 10  27 4  o 45.59801 1.289173  291.7440       16.40710 17.31536      72.3   394.7272       34.82523 262.3648       18.60077 52.78081 2.367631 43.19701 1.543709 9.583801       2.826431 0.06 
1 1 1 10  27 5  o 30.80527 1.375484  133.4122       11.80850 10.12835      -120.0 133.7259       25.91646 133.3301       13.26551 30.45738 3.088237 30.76978 1.548054 -0.3124008     3.454516 0.02 
1 1 1 10  27 6  o 29.54009 1.427669  122.8008       11.74796 12.10498      147.4  108.0564       24.20689 127.3435       13.43639 27.28211 3.238910 30.05388 1.606020 -2.771776      3.615223 0.03 
1 1 1 10  27 7  o 43.18406 1.442191  262.2721       17.37590 17.69743      -163.2 248.6455       36.11637 266.3761       19.82054 41.52869 3.135928 43.47966 1.634529 -1.950966      3.536344 0.06 
1 1 1 10  27 8  o 17.20732 3.630032  44.45571       16.90179 33.44875      -45.4  47.55081       17.93146 19.80380       50.60617 17.78172 3.728680 16.13383 6.735966 1.647888       7.699110 0.04 
1 1 1 10  27 9  o 54.12641 1.245585  411.3947       18.83621 21.64331      -106.7 456.3805       31.17634 385.5327       23.63846 56.75595 1.969071 52.27930 1.620329 4.476654       2.550040 0.10 
1 1 1 10  27 10 o 36.73647 1.300533  189.9661       13.32736 36.98485      107.8  204.0037       21.95639 181.7768       16.77014 37.85044 2.084294 35.84408 1.679257 2.006359       2.676600 0.11 
1 1 1 10  27 11 o 31.90448 1.752904  144.5092       15.56498 32.49282      -93.0  164.2512       19.50697 109.9142       25.82263 33.91624 2.068432 27.15810 3.483324 6.758142       4.051167 0.09 
1 1 1 10  27 12 o 28.77942 2.887154  121.5578       22.90148 36.43839      111.2  120.7707       30.56118 122.5658       34.58617 28.08514 4.008371 27.93306 4.591092 0.1520729      6.094683 0.09 
1 1 1 10  27 13 o 21.16176 2.262840  64.97776       13.17135 1.397910      -117.0 58.00144       14.81475 91.29270       28.77281 19.80478 2.751625 24.01534 4.452177 -4.210560      5.233863 0.00 
1 1 1 10  27 14 o 9.533289 3.316855  12.58634       10.82206 12.02801      -60.5  12.57725       11.98788 12.62638       25.15787 9.693596 3.479947 11.67507 4.800183 -1.981476      5.928894 0.01 
1 1 1 10  27 15 o 34.44915 1.751221  169.7631       16.79976 17.14598      149.0  201.2822       20.29304 101.1105       29.94943 37.41616 1.947938 24.98171 4.454355 12.43445       4.861660 0.05 
1 1 1 10  27 16 o 13.53502 3.384718  28.89193       12.76502 12.51189      -152.2 41.85921       13.96286 -37.10586      31.50027 16.45841 3.151241 8.774787 4.239846 7.683619       5.282670 0.01 
1 1 1 10  27 17 o 17.40485 2.807560  46.06866       13.18799 10.10380      -67.0  62.19958       17.96065 27.19671       19.42678 19.97369 3.336076 12.97574 4.447171 6.997950       5.559382 0.02 
1 1 1 10  27 18 o 14.14791 3.297223  31.80910       12.79106 20.51786      42.6   24.19615       16.75620 42.44049       19.80132 12.26305 4.131201 15.79792 4.349132 -3.534864      5.998481 0.02 
1 1 1 10  27 19 o 14.50734 5.223262  37.48780       27.02977 5.812687      -176.6 0.000000       0.000000 37.48780       27.02977 ?        ?        14.50734 5.223262 ?              ?        0.01 
1 1 1 10  27 20 o 10.83137 4.704395  8.095303       26.45765 8.806787      155.6  0.000000       0.000000 8.095303       26.45765 ?        ?        10.83137 4.704395 ?              ?        0.01 
1 1 1 10  28 0  o 23.36326 1.614858  77.11436       10.47607 12.05347      178.5  114.2967       27.60547 70.85865       11.32309 27.93390 3.622363 22.35448 1.828940 5.579422       4.057898 0.03 
1 1 1 10  28 1  o 38.76272 1.396514  211.2247       15.09942 25.00628      -70.8  205.6026       32.86111 212.7294       17.00036 37.76493 3.142922 38.86889 1.568695 -1.103951      3.512657 0.09 
1 1 1 10  28 2  o 26.12124 1.645750  96.37456       11.94965 28.21122      49.0   159.5953       67.64654 94.33823       12.14057 30.81974 7.839002 25.83473 1.691294 4.985012       8.019379 0.07 
1 1 1 10  28 3  o 27.00359 1.469502  102.7676       11.04493 18.47435      -132.4 102.5776       27.70072 102.8035       12.04370 26.31100 3.884986 26.98558 1.604659 -0.6745834     4.203338 0.04 
1 1 1 10  28 4  o 29.02999 1.444266  118.7271       11.67721 27.74691      134.9  83.80689       26.91619 126.8234       12.96039 23.57725 4.242067 29.98661 1.552246 -6.409367      4.517145 0.07 
1 1 1 10  28 5  o 27.36650 1.465194  105.6098       11.16192 14.96718      -29.6  87.00712       26.14918 109.7546       12.34289 24.08357 4.028374 27.87671 1.591375 -3.793140      4.331313 0.04 
1 1 1 10  28 6  o 36.20313 1.334309  184.4197       13.47316 17.83122      -94.5  205.1627       27.70855 177.9967       15.41866 37.80284 2.640079 35.51976 1.557481 2.283073       3.065251 0.06 
1 1 1 10  28 7  o 33.54540 2.391032  161.2448       22.26243 2.675373      -163.2 157.7559       24.29952 179.4755       55.54552 33.08410 2.651029 33.22708 6.211694 -0.1429825     6.753747 0.01 
1 1 1 10  28 8  o 27.52735 1.416607  106.9881       10.85829 3.310888      -2.6   128.8829       22.04851 99.97774       12.47610 29.83747 2.673178 26.54740 1.690865 3.290070       3.163054 0.01 
1 1 1 10  28 9  o 7.742326 2.356898  8.642497       5.554654 26.05922      82.4   28.43573       21.95580 7.288996       5.741433 13.85436 4.728332 7.290349 2.417542 6.564008       5.310520 0.02 
1 1 1 10  28 10 o 6.042265 2.260624  4.018651       5.141274 18.66304      -74.5  -15.15363      24.79103 4.880275       5.255532 9.040770 4.178691 6.355679 2.301197 2.685091       4.770426 0.01 
1 1 1 10  28 11 o 34.80195 1.346979  171.1856       13.07238 8.681696      111.2  160.7237       20.75067 178.0696       16.83248 33.37955 2.237987 35.37187 1.708304 -1.992313      2.815473 0.03 
1 1 1 10  28 12 o 6.680243 2.375760  5.672609       5.573978 13.36807      156.0  -25.62326      12.99682 12.72630       6.170238 5.195097 2.555624 9.212218 2.380378 -4.017121      3.492480 0.01 
1 1 1 10  28 13 o 9.639823 3.372418  13.00951       11.19633 5.445847      84.5   13.83585       12.56126 9.815076       24.69745 9.997310 3.565282 11.17533 4.688474 -1.178023      5.890079 0.00 
1 1 1 10  28 14 o 18.14094 2.694144  49.41870       13.24090 3.497450      -64.0  41.93762       14.28604 95.00857       35.26662 16.44476 3.224669 23.11970 5.533537 -6.674938      6.404570 0.01 
1 1 1 10  28 15 o 12.23972 3.278662  23.64992       11.43655 4.710602      -143.6 27.33139       13.36568 13.58621       22.09833 13.06191 3.564043 11.09142 4.522382 1.970483       5.757980 0.01 
1 1 1 10  28 16 o 5.623234 2.620196  -7.882591      10.05276 21.92816      153.2  -1.155751      11.99169 -23.78714      18.43892 7.090534 3.121094 6.740287 3.253615 0.3502464      4.508574 0.01 
1 1 1 10  28 17 o 9.045159 3.949836  2.108047       18.86505 28.30754      -19.1  0.000000       0.000000 2.108047       18.86505 ?        ?        9.045159 3.949836 ?              ?        0.02 
1 1 1 10  28 18 o 10.24370 4.542511  3.326732       25.85562 14.93510      177.6  0.000000       0.000000 3.326732       25.85562 ?        ?        10.24370 4.542511 ?              ?        0.01 
1 1 1 10  28 19 o 19.81753 5.215681  73.61971       29.26560 4.453530      32.6   0.000000       0.000000 73.61971       29.26560 ?        ?        19.81753 5.215681 ?              ?        0.01 
1 1 1 10  29 0  o 23.84023 1.761867  80.65244       11.65238 18.99295      41.5   0.000000       0.000000 80.65244       11.65238 ?        ?        23.84023 1.761867 ?              ?        0.05 
1 1 1 10  29 1  o 24.44346 1.568380  84.51038       10.65436 8.988124      -113.0 111.3246       27.84847 79.91262       11.53167 27.36181 3.740728 23.72974 1.751705 3.632072       4.130559 0.02 
1 1 1 10  29 2  o 10.02839 2.574256  14.91792       7.248734 16.26638      -157.5 -3.128200      24.41703 16.66209       7.590955 10.14972 4.461143 10.59032 2.587865 -0.4405956     5.157407 0.02 
1 1 1 10  29 3  o 34.57101 1.387726  168.4097       13.37652 15.45324      88.7   196.0293       31.71827 162.4347       14.75262 36.68605 3.124248 33.91221 1.561237 2.773842       3.492619 0.05 
1 1 1 10  29 4  o 17.66627 1.788248  44.57839       8.704971 16.88046      16.1   62.83057       25.62956 42.19826       9.255158 20.01219 4.669626 17.14313 1.967983 2.869059       5.067382 0.03 
1 1 1 10  29 5  o 29.52244 2.998310  127.5253       24.38820 23.91796      -111.8 146.9594       27.53240 56.71869       52.55314 31.63613 3.157053 19.03705 7.204802 12.59908       7.866139 0.07 
1 1 1 10  29 6  o 28.89556 1.467788  118.0740       11.81082 12.52182      99.3   85.97717       25.19993 127.1093       13.37025 23.73636 3.937857 29.94877 1.603750 -6.212414      4.251909 0.04 
1 1 1 10  29 7  o 32.00047 1.438715  144.8115       12.83009 18.41686      49.9   138.7292       25.25344 146.9277       14.89575 30.71523 2.980178 32.16863 1.663014 -1.453402      3.412781 0.06 
1 1 1 10  29 8  o 8.760426 2.423703  11.41065       6.132580 12.79996      179.2  -2.554140      18.81576 13.07043       6.486794 8.830454 3.897344 9.349214 2.453131 -0.5187597     4.605121 0.01 
1 1 1 10  29 9  o 20.06871 1.813238  57.82129       10.05726 4.434266      76.7   35.19614       26.55632 61.60963       10.86668 14.90690 5.195256 20.69370 1.900738 -5.786797      5.532042 0.01 
1 1 1 10  29 10 o 24.13761 1.563590  83.01234       10.48781 20.00255      26.8   66.82790       18.96292 90.14458       12.58837 20.91290 3.359210 25.07610 1.808953 -4.163202      3.815312 0.05 
1 1 1 10  29 11 o 11.52269 2.404097  19.96045       7.488881 27.33956      173.9  32.88538       19.84617 17.81450       8.086714 14.22621 4.476344 10.81274 2.688306 3.413473       5.221555 0.03 
1 1 1 10  29 12 o 16.17334 1.971424  38.16586       8.724365 26.71990      -9.3   11.54800       15.43763 50.65620       10.57502 9.906258 3.864240 18.62701 2.066760 -8.720753      4.382219 0.05 
1 1 1 10  29 13 o 30.82368 2.075826  138.3017       17.77241 8.540150      -171.2 172.4833       20.07446 14.38210       38.22238 34.42198 2.097314 12.87301 5.621791 21.54897       6.000272 0.03 
1 1 1 10  29 14 o 27.62942 1.926248  110.8385       14.77632 9.532547      148.7  157.4067       19.38887 46.31816       22.82213 32.81649 2.126148 16.24901 4.737279 16.56747       5.192525 0.03 
1 1 1 10  29 15 o 7.151530 3.050928  1.754362       10.75171 21.18890      -44.9  3.785939       13.01832 -2.604586      19.06906 8.039239 3.390171 8.557336 3.840454 -0.5180969     5.122728 0.01 
1 1 1 10  29 16 f 8.420269 3.965012  -15.66352      24.06474 12.81136      97.2   0.000000       0.000000 -15.66352      24.06474 ?        ?        8.420269 3.965012 ?              ?        0.01 
1 1 1 10  29 17 o 11.72696 4.389620  21.98753       19.38998 8.715364      89.3   0.000000       0.000000 21.98753       19.38998 ?        ?        11.72696 4.389620 ?              ?        0.01 
1 1 1 10  29 18 o 10.17438 4.559362  2.446351       26.76687 14.05230      -59.1  0.000000       0.000000 2.446351       26.76687 ?        ?        10.17438 4.559362 ?              ?        0.01 
1 1 1 10  30 0  f 42.43001 1.422797  254.1339       16.84272 19.21458      44.6   328.2809       41.09926 239.1683       18.46440 47.32574 3.125825 41.09985 1.611114 6.225891       3.516599 0.10 
1 1 1 10  30 1  o 24.65385 1.795272  86.64904       12.28116 24.64126      -139.0 0.000000       0.000000 86.64904       12.28116 ?        ?        24.65385 1.795272 ?              ?        0.07 
1 1 1 10  30 2  o 23.18976 1.644665  76.48960       10.58662 20.70879      90.6   119.7776       31.89148 71.12868       11.22303 27.84792 4.231946 22.31413 1.815878 5.533798       4.605082 0.05 
1 1 1 10  30 3  o 20.44325 1.707629  59.64572       9.664353 16.96864      144.0  60.39833       23.53043 59.49300       10.59964 19.51352 4.419029 20.37050 1.883754 -0.8569794     4.803785 0.04 
1 1 1 10  30 4  o 12.00622 4.508095  18.77688       20.48404 13.08658      66.8   24.08963       22.60728 -5.587841      48.41379 13.05943 4.766226 13.33988 6.040833 -0.2804537     7.694711 0.02 
1 1 1 10  30 5  o 57.85247 1.599814  474.8458       25.83360 24.11322      -96.4  0.000000       0.000000 474.8458       25.83360 ?        ?        57.85247 1.599814 ?              ?        0.17 
1 1 1 10  30 6  o 27.38894 1.546833  106.6894       11.78856 18.68660      96.5   74.68988       23.64433 117.2753       13.59940 21.78142 4.033869 28.66560 1.705753 -6.884178      4.379691 0.06 
1 1 1 10  30 7  f 22.78479 1.617622  74.14724       10.23056 11.27182      134.9  76.35396       22.56473 73.57626       11.47807 22.11030 3.789054 22.62718 1.831267 -0.5168781     4.208381 0.03 
1 1 1 10  30 8  o 17.14935 1.930202  42.65360       9.087867 21.27473      -115.4 35.43956       19.85909 44.56448       10.22086 14.72166 4.451296 17.46256 2.139575 -2.740901      4.938807 0.04 
1 1 1 10  30 9  o 4.889662 2.120437  -0.4935271     5.358098 24.27674      6.1    -15.21074      16.05091 1.352162       5.684156 6.806975 3.215333 5.459568 2.266671 1.347407       3.933976 0.01 
1 1 1 10  30 10 o 21.67029 1.668722  67.50349       10.02545 14.93639      169.4  22.06977       17.08938 91.34499       12.37952 11.94975 4.167411 25.18399 1.770701 -13.23425      4.527990 0.04 
1 1 1 10  30 11 o 24.94286 2.048880  90.77303       14.15245 18.19633      -59.6  83.25688       17.64790 104.3163       23.68958 23.49515 2.739820 25.88055 3.355104 -2.385401      4.331667 0.05 
1 1 1 10  30 12 o 16.39093 3.143246  42.20967       13.87081 18.60201      103.7  50.63614       15.34212 4.489752       32.45995 17.97238 3.171293 11.29318 5.043645 6.679204       5.957807 0.03 
1 1 1 10  30 13 o 11.94134 3.792792  23.33459       14.21761 12.85897      40.9   45.05029       19.55582 -1.013024      20.70700 16.16644 4.267705 9.012569 4.026510 7.153868       5.867375 0.02 
1 1 1 10  30 14 o 11.81217 3.450294  22.79896       12.09615 26.97984      -74.5  30.21148       15.22833 10.12652       19.91131 13.37460 3.861052 10.07543 4.217214 3.299165       5.717746 0.04 
1 1 1 10  30 15 o 13.60567 3.090158  29.68894       11.47795 12.97633      57.8   0.000000       0.000000 29.68894       11.47795 ?        ?        13.60567 3.090158 ?              ?        0.02 
1 1 1 10  30 16 o 8.773323 3.236861  10.82426       10.47163 21.11975      112.6  0.000000       0.000000 10.82426       10.47163 ?        ?        8.773323 3.236861 ?              ?        0.02 
1 1 1 10  31 0  o 23.25669 1.773244  77.51393       11.43511 23.51715      -101.9 68.88361       28.48141 79.17246       12.48563 20.23738 5.053009 23.45439 1.922203 -3.217009      5.406271 0.08 
1 1 1 10  31 1  o 17.50810 2.074602  44.59600       9.951108 5.408904      87.3   66.66833       28.29369 41.48028       10.63028 19.85497 5.080192 16.79130 2.328532 3.063667       5.588418 0.01 
1 1 1 10  31 2  o 13.59544 4.717195  28.93172       21.88158 13.57422      95.9   26.50691       25.41278 35.88364       43.02942 13.42283 5.025140 15.60001 6.329165 -2.177188      8.081483 0.02 
1 1 1 10  31 3  o 16.35063 2.282226  39.38819       10.14200 2.484537      -174.8 0.000000       0.000000 39.38819       10.14200 ?        ?        16.35063 2.282226 ?              ?        0.01 
1 1 1 10  31 4  o 21.77980 1.749906  68.18163       10.55874 15.11846      -78.1  54.75167       26.99500 70.60735       11.47274 17.77623 5.143384 22.12127 1.873906 -4.345041      5.474114 0.04 
1 1 1 10  31 5  o 9.570473 2.673807  13.91322       7.423883 24.69354      97.9   -15.49346      19.88307 18.67693       8.002637 7.748553 3.634645 11.06447 2.628007 -3.315916      4.485205 0.03 
1 1 1 10  31 6  o 18.19284 1.968847  48.18425       9.848170 3.714558      -137.4 38.11801       28.28075 49.57337       10.50573 14.97447 5.348581 18.41444 2.078271 -3.439967      5.738164 0.01 
1 1 1 10  31 7  o 19.76391 1.784781  56.46904       9.749183 18.91751      -31.4  58.70044       20.45891 55.81348       11.08919 18.99038 3.983373 19.53936 2.062402 -0.5489826     4.485617 0.05 
1 1 1 10  31 8  o 13.73203 2.281687  28.23195       8.446818 13.52363      -131.3 29.24034       17.51877 27.92652       9.641561 13.27767 4.209298 13.50986 2.649097 -0.2321901     4.973520 0.02 
1 1 1 10  31 9  o 10.43388 2.637560  16.84946       7.691556 22.54001      -32.9  24.16304       16.31494 14.75943       8.721606 12.18574 4.076154 9.769506 2.949009 2.416234       5.031072 0.03 
1 1 1 10  31 10 o 6.640878 2.652184  4.022534       7.428326 3.328836      129.8  -8.920126      14.74758 8.422584       8.598796 6.902627 3.201751 7.986428 2.935463 -1.083802      4.343749 0.00 
1 1 1 10  31 11 o 13.99848 3.204598  31.48542       12.26218 13.91273      111.4  26.32592       15.45772 40.24345       20.13933 12.52190 3.951957 15.06920 4.465533 -2.547297      5.963132 0.02 
1 1 1 10  31 12 o 11.62544 2.846334  21.44314       9.169529 16.30403      -56.5  8.539504       15.59567 28.26047       11.33587 9.165777 3.775082 13.24523 3.115745 -4.079453      4.894804 0.02 
1 1 1 10  31 13 o 16.64922 2.868120  43.54861       12.85998 12.21600      130.8  60.05762       16.48594 17.89007       20.55270 19.40299 3.148981 11.07188 4.414971 8.331115       5.422919 0.02 
1 1 1 10  31 14 o 10.90436 3.843549  19.45821       14.56175 11.46428      12.8   21.42706       22.25023 17.98316       19.25897 11.60635 4.604881 10.91733 4.298969 0.6890230      6.299688 0.01 
1 1 1 10  31 15 o 14.06108 3.284781  32.65177       12.67018 19.28956      179.6  0.000000       0.000000 32.65177       12.67018 ?        ?        14.06108 3.284781 ?              ?        0.03 
1 1 1 10  32 0  o 35.14984 2.087313  179.7865       20.40618 13.05020      -61.2  272.1351       38.29745 143.1725       24.11451 42.08683 3.282916 30.83948 2.830260 11.24735       4.334502 0.07 
1 1 1 10  32 1  o 9.586768 4.114315  4.602142       19.76646 10.26746      129.3  -24.55900      22.08767 121.8783       44.29478 7.557159 3.625565 25.00395 6.334372 -17.44679      7.298561 0.01 
1 1 1 10  32 2  o 6.885178 2.800165  3.614326       8.446258 15.74773      -0.6   27.02254       21.66455 -0.5813258     9.172023 12.96762 4.675278 6.328303 2.758944 6.639318       5.428628 0.01 
1 1 1 10  32 3  o 29.80977 1.610939  127.4673       13.36694 4.770478      21.7   153.9616       31.49150 121.6448       14.76283 31.15396 3.689540 29.00889 1.830832 2.145069       4.118816 0.02 
1 1 1 10  32 4  o 53.84546 1.523036  414.3257       22.88936 7.513137      15.5   348.9059       42.92500 440.3185       27.05715 47.55002 3.250639 55.30921 1.753164 -7.759193      3.693269 0.06 
1 1 1 10  32 5  o 26.31157 1.859491  100.5317       13.58142 14.35337      -159.4 0.000000       0.000000 100.5317       13.58142 ?        ?        26.31157 1.859491 ?              ?        0.05 
1 1 1 10  32 6  o 38.94961 1.553224  217.6597       16.86849 7.920593      -32.4  158.9651       33.56862 237.4878       19.51078 31.13569 3.947504 40.56351 1.725526 -9.427813      4.308158 0.04 
1 1 1 10  32 7  o 29.17904 1.575223  122.5597       12.79413 6.141333      168.3  75.44428       21.03643 150.2181       16.11773 21.53975 3.624130 32.16966 1.800458 -10.62990      4.046723 0.03 
1 1 1 10  32 8  o 7.032328 2.813478  4.744299       8.374270 0.3467324     -52.2  1.097495       16.47605 6.014565       9.723976 8.340106 3.665215 7.624732 3.037987 0.7153745      4.760585 0.00 
1 1 1 10  32 9  o 11.51119 3.911069  21.98185       15.01941 14.18663      -124.4 35.56230       16.92311 -28.39754      32.59489 14.29954 4.051841 8.980438 4.332706 5.319100       5.932095 0.02 
1 1 1 10  32 10 o 15.83596 2.436321  38.38121       10.43432 17.97865      37.6   33.80965       16.83579 41.23240       13.29579 13.85543 4.076943 16.03203 3.080255 -2.176603      5.109739 0.04 
1 1 1 10  32 11 o 9.743969 3.533732  14.56747       12.39958 14.33541      -165.3 29.04502       16.25551 -5.578036      19.17531 12.83465 4.052916 8.088604 3.715559 4.746048       5.498318 0.02 
1 1 1 10  32 12 o 15.96949 3.598867  43.21227       15.67133 15.31743      -0.8   59.64055       24.26494 31.45624       20.52643 17.63816 4.797815 13.03699 4.565869 4.601170       6.623156 0.03 
1 1 1 10  32 13 o 9.165559 3.272929  12.90549       10.58910 10.02733      3.6    29.27601       23.24444 8.618429       11.89509 12.54012 4.780893 8.426840 3.359243 4.113276       5.843069 0.01 
1 1 1 10  32 14 o 16.15755 3.034616  42.29836       13.19613 21.41011      -171.6 0.000000       0.000000 42.29836       13.19613 ?        ?        16.15755 3.034616 ?              ?        0.05 
1 1 1 10  33 0  o 4.759360 2.295891  -12.75115      9.144850 22.70397      124.3  0.4814404      22.39964 -15.39783      10.01773 9.373261 4.187737 4.845181 2.352895 4.528080       4.803463 0.01 
1 1 1 10  33 1  o 5.900723 2.663797  -3.310205      9.328149 16.65637      -20.1  -12.81804      20.90177 -0.9455589     10.42378 7.947143 3.727414 6.591064 2.905237 1.356078       4.725887 0.01 
1 1 1 10  33 2  o 5.471676 2.511669  -4.907555      8.741022 10.14737      -138.6 -26.02948      20.89776 -0.4285617     9.623283 7.061125 3.421787 6.422791 2.812494 0.6383343      4.429306 0.01 
1 1 1 10  33 3  o 10.69410 3.035647  18.33997       9.490438 18.96653      90.1   17.51022       22.23538 18.52480       10.49435 11.19832 4.547379 10.71124 3.235204 0.4870729      5.580789 0.03 
1 1 1 10  33 4  o 12.05038 3.045589  23.44505       10.25683 3.690265      106.1  -2.715622      23.53084 29.58147       11.39647 9.177983 4.177876 13.54449 3.081293 -4.366506      5.191245 0.01 
1 1 1 10  33 5  o 18.51586 2.226060  51.57281       11.28504 21.33840      -41.9  15.43054       23.65268 62.22504       12.84083 10.96212 4.592913 20.30841 2.303766 -9.346292      5.138306 0.06 
1 1 1 10  33 6  o 5.981116 2.685129  -2.488040      9.329929 11.39038      160.1  -14.96075      20.74563 0.6742459      10.44592 7.662994 3.630301 6.793643 2.953284 0.8693504      4.679847 0.01 
1 1 1 10  33 7  o 13.68152 3.343905  31.16098       12.67229 9.049114      -45.8  0.000000       0.000000 31.16098       12.67229 ?        ?        13.68152 3.343905 ?              ?        0.02 
1 1 1 10  33 8  o 25.95944 1.890793  99.44568       13.61953 11.37459      137.1  97.91135       27.78964 99.93071       15.62464 23.22599 4.444361 25.79284 2.188856 -2.566851      4.954133 0.05 
1 1 1 10  33 9  o 16.86270 2.420262  43.81940       11.07612 5.889222      -115.1 16.71033       17.94291 60.50932       14.07870 10.46223 4.140217 19.70562 2.622206 -9.243395      4.900751 0.02 
1 1 1 10  33 10 o 8.382025 3.104023  10.08997       9.645493 6.169295      -34.0  18.53748       16.79944 5.935755       11.78081 10.65496 4.063868 7.902022 3.270375 2.752938       5.216356 0.01 
1 1 1 10  33 11 o 12.25736 3.239746  25.37712       11.26076 8.271276      47.2   42.31940       23.69643 20.43514       12.79816 14.34851 4.911799 10.90344 3.609198 3.445072       6.095251 0.01 
1 1 1 10  33 12 o 15.23641 3.113772  38.38731       12.80692 8.090361      -128.9 -18.36196      23.25113 63.10295       15.34440 7.749621 3.718405 19.86689 2.845610 -12.11726      4.682311 0.02 
1 1 1 10  34 0  f 6.957761 2.944502  2.909779       9.877467 5.526326      152.8  -20.93053      21.02661 9.660436       11.18887 7.236023 3.488302 8.501911 3.297256 -1.265888      4.800016 0.01 
1 1 1 10  34 1  o 13.79348 2.937845  30.88919       10.97466 3.711200      -161.5 46.99821       23.28599 26.28926       12.44330 15.32100 4.852435 12.39336 3.461342 2.927638       5.960454 0.01 
1 1 1 10  34 2  o 14.83067 2.758939  35.03940       11.01115 4.056789      -50.0  33.84024       22.68309 35.40910       12.59464 13.16912 4.778973 14.63030 3.172759 -1.461178      5.736287 0.01 
1 1 1 10  34 3  o 7.439403 3.108952  4.458629       10.79558 11.68883      9.3    -14.26370      20.85238 11.31425       12.61825 7.624465 3.620073 9.004219 3.498909 -1.379754      5.034609 0.01 
1 1 1 10  34 4  o 8.511480 3.202075  10.33047       10.34538 14.10486      -118.1 2.633504       21.78765 12.57099       11.75507 9.142636 4.103956 9.150113 3.419300 -0.7476807E-02 5.341729 0.02 
1 1 1 10  34 5  o 5.567282 2.596127  -6.709782      9.899400 9.290822      155.9  25.78122       21.28553 -15.67705      11.18235 11.84700 4.560290 5.135704 2.492097 6.711292       5.196806 0.01 
1 1 1 10  34 6  o 9.891677 4.107267  13.30161       18.66677 4.040143      105.6  -2.207636      23.10215 42.47217       31.68324 8.833331 4.065191 13.72006 5.478061 -4.886727      6.821651 0.01 
1 1 1 10  34 7  f 13.09970 3.147029  28.83155       11.37351 16.02887      31.6   34.41315       23.26548 27.07876       13.03758 13.00951 4.820220 12.40694 3.569745 0.6025686      5.998133 0.03 
1 1 1 10  34 8  o 15.32917 2.891361  38.27001       11.92921 13.72233      -164.1 33.85934       23.68478 39.76922       13.80858 12.86166 4.843618 15.28840 3.327476 -2.426742      5.876456 0.03 
1 1 1 10  34 9  o 12.91959 3.637692  29.88219       13.68484 5.941489      119.8  0.000000       0.000000 29.88219       13.68484 ?        ?        12.91959 3.637692 ?              ?        0.01 
1 1 1 10  34 10 o 5.045253 2.431023  -12.53786      10.18307 11.53078      -51.1  -22.82115      22.44114 -9.871438      11.42728 7.262473 3.525569 5.676139 2.690593 1.586334       4.434967 0.01 
1 1 1 10  35 0  o 7.015657 3.053399  2.039479       11.19379 18.99089      37.3   0.000000       0.000000 2.039479       11.19379 ?        ?        7.015657 3.053399 ?              ?        0.02 
1 1 1 10  35 1  o 5.508215 2.575998  -6.635311      9.861675 11.55134      -141.2 -14.06700      20.78793 -4.477106      11.20247 7.441817 3.555960 6.153340 2.831462 1.288476       4.545550 0.01 
1 1 1 10  35 2  o 11.78723 3.781782  25.66325       14.10730 1.738861      -178.2 29.94441       22.51266 22.89520       18.10229 12.07281 4.678455 11.07539 4.219884 0.9974174      6.300426 0.00 
1 1 1 10  35 3  o 9.777006 3.272214  16.27511       10.51381 15.08110      6.5    10.89113       21.90989 17.88577       11.98371 9.691563 4.243813 10.14370 3.492269 -0.4521418     5.495988 0.03 
1 1 1 10  35 4  o 18.09944 3.978486  60.65590       19.56887 6.241764      -146.6 58.43743       23.99286 65.06416       33.82116 16.53402 4.867466 15.63587 5.808279 0.8981543      7.578148 0.02 
1 1 1 10  35 5  o 13.42605 3.294494  31.36465       12.26385 6.351206      -65.6  37.08676       23.77806 29.29085       14.31470 13.01822 4.863432 12.56828 3.774562 0.4499321      6.156321 0.01 
1 1 1 10  35 6  o 9.047503 3.335088  13.26605       11.11267 13.41788      74.8   27.92010       22.94684 8.776339       12.70144 11.69877 4.665006 8.337977 3.417519 3.360796       5.782882 0.02 
1 1 1 10  35 7  o 11.88250 3.334985  25.00424       11.52133 16.97934      -114.2 35.59718       23.44233 21.63065       13.22935 12.71439 4.811959 10.88541 3.670783 1.828982       6.052239 0.04 
1 1 1 10  35 8  o 13.56116 3.181444  31.72920       11.84479 12.47780      69.7   57.31070       24.63045 24.03331       13.50949 16.04049 4.977780 11.40959 3.704306 4.630905       6.204852 0.03 
1 1 1 10  36 0  o 12.18714 3.462704  27.44797       12.34272 2.846571      -81.9  32.61802       23.26382 25.42253       14.56108 11.93055 4.716496 11.39568 3.851106 0.5348654      6.089035 0.01 
1 1 1 10  36 1  o 12.41224 3.154152  27.22353       10.95895 5.522551      177.5  11.67030       21.98916 32.36331       12.64068 9.459110 4.192140 13.35555 3.384099 -3.896443      5.387593 0.01 
1 1 1 10  36 2  o 10.21887 3.546740  19.24906       12.37045 0.5017928     -53.3  0.000000       0.000000 19.24906       12.37045 ?        ?        10.21887 3.546740 ?              ?        0.00 
1 1 1 10  36 3  o 13.31230 5.393983  49.57633       31.20627 5.237718      -96.1  0.000000       0.000000 49.57633       31.20627 ?        ?        13.31230 5.393983 ?              ?        0.01 
1 1 1 10  36 4  o 6.212523 2.814207  -1.702679      10.51762 7.290024      123.6  -14.24460      21.79495 2.104656       12.00838 7.405298 3.565244 7.069479 3.117096 0.3358197      4.735743 0.01 
1 1 1 10  36 5  o 7.363304 3.100701  5.429741       10.86526 7.756426      54.2   -16.95258      22.25232 12.43647       12.45031 7.326504 3.545737 8.821701 3.461721 -1.495197      4.955377 0.01 
1 1 1 10  37 0  o 6.962181 2.967820  4.646697       10.15981 7.677485      -116.2 -1.622498      21.30035 6.493055       11.55949 7.954410 3.740879 7.495419 3.179280 0.4589911      4.909379 0.01 
1 1 1 10  37 1  o 6.593143 3.176818  -12.85351      17.38794 4.430466      131.6  -8.524990      20.93617 -22.47740      31.21784 7.453290 3.563395 7.963514 3.925839 -0.5102239     5.301887 0.01 
1 1 1 11  0  0  o 168.4864 2.825898  3969.405       132.9403 190.7222      180.0  3969.405       132.9403 3969.405       132.9403 168.4864 2.825898 168.4864 2.825898 0.000000       0.000000 0.36 
1 1 1 11  0  1  o 544.1952 8.033203  41435.41       1220.790 75.30747      180.0  41435.41       1220.790 41435.41       1220.790 544.1952 8.033203 544.1952 8.033203 0.000000       0.000000 0.44 
1 1 1 11  0  3  o 52.99033 2.683022  395.3120       39.48850 140.5689      180.0  395.3120       39.48850 395.3120       39.48850 52.99033 2.683022 52.99033 2.683022 0.000000       0.000000 0.09 
1 1 1 11  0  4  o 207.8398 3.366359  6040.348       195.3633 104.9137      180.0  6040.348       195.3633 6040.348       195.3633 207.8398 3.366359 207.8398 3.366359 0.000000       0.000000 0.27 
1 1 1 11  0  5  o 54.64934 2.105979  419.0968       32.04647 53.15717      0.0    419.0968       32.04647 419.0968       32.04647 54.64934 2.105979 54.64934 2.105979 0.000000       0.000000 0.04 
1 1 1 11  0  6  o 59.58884 2.130269  497.9841       35.36289 61.10063      180.0  497.9841       35.36289 497.9841       35.36289 59.58884 2.130269 59.58884 2.130269 0.000000       0.000000 0.05 
1 1 1 11  0  7  o 219.9494 3.545109  6765.900       217.7253 65.84628      0.0    6765.900       217.7253 6765.900       217.7253 219.9494 3.545109 219.9494 3.545109 0.000000       0.000000 0.22 
1 1 1 11  0  8  o 89.64294 3.142390  1127.117       78.48264 67.48840      180.0  1127.117       78.48264 1127.117       78.48264 89.64294 3.142390 89.64294 3.142390 0.000000       0.000000 0.10 
1 1 1 11  0  9  o 83.26523 2.157712  970.6887       50.11970 7.767779      180.0  970.6887       50.11970 970.6887       50.11970 83.26523 2.157712 83.26523 2.157712 0.000000       0.000000 0.01 
1 1 1 11  0  10 o 162.4947 2.853234  3693.872       129.4450 197.0691      180.0  3693.872       129.4450 3693.872       129.4450 162.4947 2.853234 162.4947 2.853234 0.000000       0.000000 0.58 
1 1 1 11  0  11 o 26.57820 3.407018  103.5188       24.16156 20.46448      180.0  103.5188       24.16156 103.5188       24.16156 26.57820 3.407018 26.57820 3.407018 0.000000       0.000000 0.01 
1 1 1 11  0  12 o 101.9639 2.305645  1455.202       65.60664 101.4689      0.0    1455.202       65.60664 1455.202       65.60664 101.9639 2.305645 101.9639 2.305645 0.000000       0.000000 0.22 
1 1 1 11  0  13 o 49.70465 2.383512  347.6706       32.92558 36.60868      180.0  347.6706       32.92558 347.6706       32.92558 49.70465 2.383512 49.70465 2.383512 0.000000       0.000000 0.04 
1 1 1 11  0  14 o 10.69909 6.324239  17.90935       32.49139 40.30492      0.0    17.90935       32.49139 17.90935       32.49139 10.69909 6.324239 10.69909 6.324239 0.000000       0.000000 0.01 
1 1 1 11  0  15 o 23.42500 4.911604  86.16643       28.31465 77.59365      180.0  86.16643       28.31465 86.16643       28.31465 23.42500 4.911604 23.42500 4.911604 0.000000       0.000000 0.03 
1 1 1 11  0  16 o 93.75662 2.403163  1231.219       62.85659 28.01262      180.0  1231.219       62.85659 1231.219       62.85659 93.75662 2.403163 93.75662 2.403163 0.000000       0.000000 0.05 
1 1 1 11  0  17 o 56.48020 2.628059  448.9401       41.26556 45.70273      0.0    448.9401       41.26556 448.9401       41.26556 56.48020 2.628059 56.48020 2.628059 0.000000       0.000000 0.05 
1 1 1 11  0  18 o 115.1808 3.640779  1862.741       116.8963 3.405413      180.0  1862.741       116.8963 1862.741       116.8963 115.1808 3.640779 115.1808 3.640779 0.000000       0.000000 0.01 
1 1 1 11  0  19 o 95.27864 2.557168  1272.565       67.96073 31.74771      0.0    1272.565       67.96073 1272.565       67.96073 95.27864 2.557168 95.27864 2.557168 0.000000       0.000000 0.06 
1 1 1 11  0  20 o 62.84602 2.653631  555.7386       46.40453 59.29626      180.0  555.7386       46.40453 555.7386       46.40453 62.84602 2.653631 62.84602 2.653631 0.000000       0.000000 0.08 
1 1 1 11  0  21 o 16.64767 6.824661  54.78503       31.31277 82.50600      180.0  54.78503       31.31277 54.78503       31.31277 16.64767 6.824661 16.64767 6.824661 0.000000       0.000000 0.04 
1 1 1 11  0  22 o 25.45731 4.936105  100.9092       31.31421 38.51168      0.0    100.9092       31.31421 100.9092       31.31421 25.45731 4.936105 25.45731 4.936105 0.000000       0.000000 0.03 
1 1 1 11  0  23 o 49.63176 4.496907  356.5447       61.12041 30.79281      180.0  356.5447       61.12041 356.5447       61.12041 49.63176 4.496907 49.63176 4.496907 0.000000       0.000000 0.04 
1 1 1 11  0  24 o 24.90285 4.622747  96.26817       28.90715 26.00613      180.0  96.26817       28.90715 96.26817       28.90715 24.90285 4.622747 24.90285 4.622747 0.000000       0.000000 0.02 
1 1 1 11  0  25 o 7.553316 4.840179  1.798010       23.05612 60.23347      0.0    1.798010       23.05612 1.798010       23.05612 7.553316 4.840179 7.553316 4.840179 0.000000       0.000000 0.01 
1 1 1 11  0  26 o 11.08519 5.909211  26.01039       24.85305 14.68038      180.0  26.01039       24.85305 26.01039       24.85305 11.08519 5.909211 11.08519 5.909211 0.000000       0.000000 0.01 
1 1 1 11  0  27 o 5.449371 3.734355  -11.35836      18.16241 22.90633      0.0    -11.35836      18.16241 -11.35836      18.16241 5.449371 3.734355 5.449371 3.734355 0.000000       0.000000 0.00 
1 1 1 11  0  28 o 18.79503 4.168503  57.24092       19.13509 7.381938      180.0  57.24092       19.13509 57.24092       19.13509 18.79503 4.168503 18.79503 4.168503 0.000000       0.000000 0.00 
1 1 1 11  0  29 o 7.018138 4.413088  4.397745       18.14067 8.710280      0.0    4.397745       18.14067 4.397745       18.14067 7.018138 4.413088 7.018138 4.413088 0.000000       0.000000 0.00 
1 1 1 11  1  0  o 131.8369 1.691774  2428.230       62.31464 76.21013      38.5   2474.413       89.23621 2384.275       87.05664 133.0793 2.400047 130.6330 2.385273 2.446274       3.383748 0.12 
1 1 1 11  1  1  o 356.8610 3.793803  17797.44       378.2550 42.47534      101.8  17714.75       532.4465 17881.69       537.4554 355.9585 5.353845 357.6304 5.378946 -1.671967      7.589250 0.17 
1 1 1 11  1  2  o 641.2975 7.690262  57551.20       1377.880 93.66405      -82.0  57360.39       1681.716 57940.91       2403.326 639.9581 9.405683 642.3329 13.39188 -2.374817      16.36488 0.58 
1 1 1 11  1  3  o 298.8174 3.231819  12477.67       269.8135 66.87344      -117.4 12601.10       385.1296 12358.69       378.1149 300.2422 4.591180 297.3419 4.551525 2.900299       6.464929 0.23 
1 1 1 11  1  4  o 95.27435 1.722590  1268.166       45.85311 49.09335      176.0  1271.874       77.65308 1266.182       56.81589 95.36002 2.918051 95.19722 2.136165 0.1627960      3.616382 0.06 
1 1 1 11  1  5  o 227.8648 2.565419  7255.120       163.3227 30.69773      -0.5   7290.211       232.0240 7220.657       229.9365 228.3863 3.636236 227.2946 3.620828 1.091614       5.131531 0.09 
1 1 1 11  1  6  o 331.8228 3.562137  15390.44       330.2385 182.9273      74.0   15364.71       466.0868 15416.37       467.9743 331.4474 5.033167 332.0032 5.045091 -0.5557556     7.126409 0.63 
1 1 1 11  1  7  o 345.5631 4.275784  16699.73       412.8136 167.5393      -155.9 16839.91       721.9997 16631.64       503.1747 346.6252 7.455316 344.7654 5.223773 1.859802       9.103271 0.65 
1 1 1 11  1  8  o 280.0705 3.067954  10965.45       240.0640 22.88668      10.2   11122.25       344.3210 10817.13       334.8794 281.9620 4.370811 278.0730 4.310412 3.888977       6.138700 0.11 
1 1 1 11  1  9  o 259.3636 3.322575  9407.465       240.7657 18.65494      31.0   9487.152       296.9295 9254.503       411.3882 260.3876 4.081523 256.9701 5.730050 3.417480       7.035077 0.08 
1 1 1 11  1  10 o 210.6710 2.428552  6204.612       142.9430 43.51040      127.5  6254.380       203.5060 6156.147       200.8246 211.4344 3.445012 209.7691 3.426610 1.665298       4.858988 0.19 
1 1 1 11  1  11 o 146.4452 1.900187  2997.549       77.74679 63.49903      -77.0  2952.677       108.5530 3044.807       111.4036 145.3065 2.673904 147.5543 2.702317 -2.247833      3.801615 0.20 
1 1 1 11  1  12 o 62.36410 1.569388  543.8724       27.32314 54.75501      -80.9  508.0922       37.52699 584.2398       39.85995 60.24333 2.233451 64.60715 2.211496 -4.363815      3.143091 0.07 
1 1 1 11  1  13 o 45.31937 2.004208  287.6764       25.31408 27.64042      20.1   273.6578       30.55589 318.3503       45.19882 44.16632 2.486279 47.56607 3.424009 -3.399746      4.231480 0.03 
1 1 1 11  1  14 o 61.15504 1.639309  523.0947       27.98415 48.02196      -158.8 536.2462       39.68414 510.0862       39.46786 61.88328 2.299263 60.34985 2.345223 1.533432       3.284308 0.06 
1 1 1 11  1  15 o 225.6467 3.003508  7126.341       189.3514 68.97346      -161.4 6928.464       318.3443 7234.675       235.5489 222.0867 5.130547 227.2416 3.710072 -5.154907      6.331440 0.28 
1 1 1 11  1  16 o 93.56368 1.704581  1223.760       44.55903 65.61861      65.7   1211.779       62.19521 1236.395       63.87013 93.04255 2.394559 93.98025 2.434536 -0.9376984     3.414803 0.11 
1 1 1 11  1  17 o 15.94820 4.941556  35.60592       24.28383 33.02773      -46.8  24.15796       41.04137 41.77289       30.12268 16.32380 6.319284 17.37826 5.520801 -1.054464      8.391221 0.01 
1 1 1 11  1  18 o 28.23293 2.997022  112.9175       23.27978 42.31236      -148.4 100.6860       32.50747 125.7944       33.35402 26.38709 4.575162 29.64543 4.139709 -3.258347      6.170032 0.02 
1 1 1 11  1  19 o 46.78907 2.455855  307.4116       31.99150 36.93117      -135.5 386.7972       40.76353 180.1057       51.62083 52.46336 2.791068 35.30632 5.404861 17.15704       6.082975 0.03 
1 1 1 11  1  20 o 16.82014 4.595565  41.25922       22.20499 6.664494      121.0  41.06240       30.75071 41.47367       32.09780 17.24871 5.587875 17.41281 5.713554 -0.1640930     7.991811 0.00 
1 1 1 11  1  21 o 98.53238 1.804003  1359.497       49.66232 44.93163      -11.1  1301.860       68.40541 1423.734       72.21563 96.27399 2.545375 100.6774 2.569470 -4.403389      3.616781 0.11 
1 1 1 11  1  22 o 11.78367 4.734612  9.631594       23.82130 37.10680      75.0   -4.913139      27.48283 53.56765       47.76603 10.91866 4.767686 20.01917 6.968173 -9.100507      8.443119 0.01 
1 1 1 11  1  23 o 55.94116 1.879127  439.5251       29.32793 19.83850      -17.4  413.9955       40.54670 467.5369       42.47219 54.13659 2.689152 57.54802 2.648681 -3.411423      3.774526 0.03 
1 1 1 11  1  24 o 36.39578 2.625337  188.0402       26.51665 39.82396      -102.4 133.7186       48.19930 211.6170       31.75386 29.61645 6.030194 38.53801 2.972094 -8.921555      6.722840 0.05 
1 1 1 11  1  26 o 15.40840 3.608954  35.59121       15.26197 25.21225      8.1    40.92716       21.28204 29.94165       21.89853 16.41705 4.504550 14.40132 4.718941 2.015728       6.523755 0.01 
1 1 1 11  1  27 o 16.90725 3.260374  42.54587       14.84288 38.69585      30.1   48.32712       19.06502 33.64927       23.65042 17.84953 3.929572 15.05888 4.902136 2.790645       6.282712 0.02 
1 1 1 11  1  28 o 9.094029 3.435199  9.169864       11.93380 15.66899      117.3  12.96432       16.47591 4.982100       17.30875 10.65212 4.033496 9.560019 3.961011 1.092099       5.653203 0.00 
1 1 1 11  1  29 o 18.48825 3.129670  50.86510       15.58990 21.76881      -102.1 61.06002       18.66101 27.30900       28.36580 20.18267 3.432127 14.26626 5.315444 5.916415       6.327199 0.01 
1 1 1 11  2  0  o 145.8639 2.083225  2972.559       84.89752 182.4147      126.2  3086.284       106.9326 2778.643       139.6334 148.6232 2.575212 140.9648 3.548242 7.658371       4.384260 0.30 
1 1 1 11  2  1  o 260.5882 2.857117  9488.399       208.0145 165.9908      -38.6  9378.925       290.5168 9603.570       297.9789 259.0507 4.013984 262.1331 4.068673 -3.082397      5.715433 0.45 
1 1 1 11  2  2  o 650.6729 6.754738  59223.97       1227.954 104.7012      100.9  59687.23       1751.073 58775.74       1722.459 652.7597 9.601521 647.7719 9.517348 4.987793       13.51921 0.63 
1 1 1 11  2  3  o 132.5762 1.731227  2455.575       64.12546 102.3125      -22.9  2471.106       90.97012 2440.235       90.40668 132.9885 2.448351 132.1552 2.448530 0.8333282      3.462618 0.16 
1 1 1 11  2  4  o 365.9894 3.890997  18721.65       397.8692 105.8844      101.5  18650.95       560.3575 18793.54       565.0153 365.2033 5.491864 366.5949 5.516491 -1.391663      7.784102 0.45 
1 1 1 11  2  5  o 401.3676 4.906211  22525.57       550.1732 59.53700      100.2  22649.28       959.9976 22465.07       671.3633 402.0823 8.545635 400.7348 5.996388 1.347504       10.43957 0.29 
1 1 1 11  2  6  o 215.3416 2.827957  6480.447       170.1420 106.3404      151.5  6437.666       291.7213 6502.502       209.4562 214.5482 4.866676 215.6864 3.475838 -1.138245      5.980467 0.30 
1 1 1 11  2  7  o 283.4388 3.097169  11229.41       245.2647 32.19698      -100.7 11266.14       347.9186 11193.14       345.8045 283.8172 4.387611 282.8972 4.375133 0.9200439      6.196202 0.14 
1 1 1 11  2  8  o 259.0418 2.868870  9379.942       207.6307 261.6956      -61.4  9517.936       297.6753 9249.196       289.7531 260.8541 4.084458 257.1493 4.033035 3.704773       5.740049 0.74 
1 1 1 11  2  9  o 155.9506 1.958153  3398.791       85.31875 131.7517      16.5   3348.436       119.1139 3451.845       122.2657 154.7615 2.754791 157.1318 2.785029 -2.370239      3.917303 0.34 
1 1 1 11  2  10 o 85.76167 1.778548  1027.887       42.61570 51.52341      29.9   1101.325       53.44412 899.6691       70.61813 88.76392 2.155026 80.13715 3.160267 8.626778       3.825105 0.09 
1 1 1 11  2  11 o 278.1538 3.064979  10823.54       238.1899 88.45694      140.6  10800.22       335.7537 10847.17       337.9599 277.6576 4.328131 278.2570 4.347186 -0.5994263     6.134390 0.47 
1 1 1 11  2  12 f 118.6042 1.724053  1966.037       57.12965 42.77807      147.3  2024.380       81.64745 1910.074       79.96586 120.3224 2.428764 116.8751 2.448904 3.447281       3.449061 0.11 
1 1 1 11  2  13 o 68.78691 1.577486  661.2806       30.31672 60.90774      -96.9  694.2072       43.31332 629.6560       42.44840 70.42933 2.203900 67.06776 2.268623 3.361565       3.162883 0.09 
1 1 1 11  2  14 o 16.10848 3.884907  37.81372       17.28002 78.20665      -63.4  22.29618       23.70428 55.41202       25.24357 13.68967 4.895934 19.48750 4.692798 -5.797828      6.781779 0.02 
1 1 1 11  2  15 o 50.83415 1.773640  361.6691       25.15162 112.8261      124.3  375.0058       35.07388 347.5506       36.08730 51.72199 2.433984 49.77523 2.604014 1.946762       3.564431 0.11 
1 1 1 11  2  16 o 173.4437 4.354340  4224.301       210.8376 36.53434      -35.4  0.000000       0.000000 4224.301       210.8376 ?        ?        173.4437 4.354340 ?              ?        0.12 
1 1 1 11  2  17 f 209.3956 2.863514  6139.376       167.5243 33.49908      -58.2  6095.685       203.4368 6231.417       295.2707 208.5316 3.491780 210.4537 5.021726 -1.922104      6.116392 0.13 
1 1 1 11  2  18 o 53.32395 1.964732  398.2551       29.22088 35.64559      -66.0  401.3039       40.74159 395.0254       41.93330 53.46264 2.736681 53.03128 2.840558 0.4313660      3.944387 0.04 
1 1 1 11  2  19 o 111.3802 1.832188  1735.410       57.01497 34.28852      9.5    1742.043       80.45235 1728.717       80.81153 111.5164 2.582196 111.0864 2.603763 0.4299164      3.667059 0.07 
1 1 1 11  2  20 o 96.90029 2.046758  1314.767       55.41181 44.17309      122.0  1292.024       67.62282 1361.248       96.67322 95.96722 2.524276 98.31046 3.525326 -2.343239      4.335884 0.10 
1 1 1 11  2  21 o 109.5498 2.128652  1682.173       65.15189 70.65496      63.7   1711.813       79.13725 1619.824       114.7769 110.4266 2.565053 107.0264 3.844667 3.400162       4.621792 0.19 
1 1 1 11  2  22 o 62.31150 1.871874  544.6860       32.55090 39.16767      -169.3 554.2581       45.71473 534.8418       46.35989 62.73269 2.613991 61.60535 2.700034 1.127331       3.758075 0.07 
1 1 1 11  2  23 o 20.28819 3.730519  60.24431       20.36679 11.97262      155.6  35.98862       28.36074 86.07419       29.26658 16.12977 5.373790 24.15937 4.501441 -8.029598      7.010035 0.01 
1 1 1 11  2  24 o 18.53949 3.956502  51.02049       19.86919 22.12060      73.4   22.05727       31.27679 70.61802       25.72761 14.42354 5.534123 21.78289 4.379402 -7.359359      7.057313 0.01 
1 1 1 11  2  25 o 16.33866 4.421825  40.13942       20.67289 46.11200      -62.3  65.29333       41.19280 31.67139       23.90065 20.63555 6.442722 14.92159 4.931938 5.713959       8.113733 0.02 
1 1 1 11  2  26 o 30.38783 2.125126  131.1409       17.92871 12.20913      -56.4  152.3284       26.46917 113.1798       24.37069 32.52941 2.944264 27.92981 3.179674 4.599598       4.333477 0.01 
1 1 1 11  2  27 o 29.57293 1.977704  124.2304       16.24662 35.70943      -74.1  137.1315       23.23581 111.8902       22.72508 30.85588 2.723233 27.76545 2.975846 3.090431       4.033814 0.03 
1 1 1 11  2  28 o 21.33910 2.715245  66.30807       15.82200 21.66164      141.1  62.90402       19.14629 73.63880       28.09697 20.52296 3.462197 21.70146 4.764840 -1.178505      5.889864 0.02 
1 1 1 11  2  29 o 17.34475 2.890003  44.51621       13.51228 2.652761      -122.3 46.51709       19.13072 42.52429       19.08784 17.35974 4.023121 16.55947 4.137758 0.8002720      5.771183 0.00 
1 1 1 11  3  0  o 255.2009 3.231424  9100.763       230.4025 297.6750      -39.0  9149.442       283.5914 9006.239       395.1758 255.8628 3.967118 253.7959 5.573076 2.066925       6.840848 0.66 
1 1 1 11  3  1  o 114.6197 2.246192  1835.544       71.93118 105.2922      172.1  0.000000       0.000000 1835.544       71.93118 ?        ?        114.6197 2.246192 ?              ?        0.15 
1 1 1 11  3  2  o 345.0399 3.680272  16637.98       354.7807 66.30969      38.6   16715.53       504.0300 16561.82       499.4725 345.7704 5.217444 344.1782 5.194184 1.592163       7.362151 0.27 
1 1 1 11  3  3  o 229.8891 2.574255  7384.336       165.3411 119.0826      125.1  7370.602       233.1156 7398.239       234.5462 229.6506 3.633230 230.0803 3.648701 -0.4297333     5.149115 0.33 
1 1 1 11  3  4  o 424.1491 5.165401  25155.55       612.1157 115.9265      -92.7  25380.18       1071.466 25046.71       745.8007 425.6228 9.010368 423.1311 6.308659 2.491730       10.99936 0.54 
1 1 1 11  3  5  o 72.13744 1.459841  727.0105       29.42233 63.02806      46.9   713.5938       41.23118 740.9311       41.99833 71.43562 2.068033 72.79224 2.067169 -1.356621      2.924030 0.06 
1 1 1 11  3  6  o 143.9369 1.845105  2894.683       74.20004 154.3417      -75.8  2952.553       106.3644 2839.823       103.5611 145.3557 2.619107 142.5542 2.600196 2.801514       3.690629 0.31 
1 1 1 11  3  7  o 157.0502 2.246889  3446.676       98.58957 85.27941      133.0  3536.802       172.5884 3403.021       120.1166 159.0383 3.884175 156.0395 2.755228 2.998810       4.762153 0.21 
1 1 1 11  3  8  o 119.7302 1.687063  2003.044       56.43468 25.73689      -68.0  2077.494       81.47177 1934.372       78.24725 121.9205 2.391770 117.6462 2.380566 4.274323       3.374561 0.05 
1 1 1 11  3  9  o 116.6618 1.672688  1901.812       54.51982 90.77137      20.5   1924.360       77.31994 1879.515       76.88723 117.3340 2.358613 115.9584 2.373238 1.375648       3.345940 0.19 
1 1 1 11  3  10 o 128.7306 2.028421  2316.246       72.95427 66.07694      89.4   2283.089       88.38120 2387.150       129.2427 127.7886 2.475466 130.5639 3.546292 -2.775322      4.324826 0.18 
1 1 1 11  3  11 o 245.7064 2.761344  8443.552       189.5605 162.1827      -141.5 8474.752       268.7303 8412.651       267.4324 246.0146 3.909713 245.1122 3.905154 0.9023590      5.525947 0.65 
1 1 1 11  3  12 o 152.1284 2.254349  3235.706       95.81696 126.3892      154.9  3234.147       116.9672 3238.885       167.0626 152.0602 2.753200 152.0209 3.936684 0.3927612E-01  4.803915 0.37 
1 1 1 11  3  13 o 95.44316 1.613805  1273.138       43.03350 32.17684      -151.3 1240.603       59.50665 1308.806       62.30699 94.19435 2.261152 96.74715 2.305089 -2.552803      3.228970 0.07 
1 1 1 11  3  14 o 55.55093 1.929000  431.9202       29.89336 52.61070      88.1   355.7808       48.05417 479.9844       38.18010 50.29093 3.440764 58.53886 2.339146 -8.247929      4.160584 0.06 
1 1 1 11  3  15 o 191.4307 2.667920  5127.174       142.6906 43.60004      -82.7  5079.855       245.6565 5151.269       175.2939 190.2504 4.621596 191.8052 3.271113 -1.554794      5.662096 0.16 
1 1 1 11  3  16 o 141.2146 1.930153  2788.300       76.15218 45.96786      -36.8  2752.431       106.0582 2826.472       109.4109 140.2411 2.706812 142.1102 2.755654 -1.869080      3.862701 0.12 
1 1 1 11  3  17 o 82.54377 2.004457  952.9185       46.22659 87.81069      134.2  908.0718       75.28017 980.0649       58.56962 80.42410 3.357685 83.64623 2.509033 -3.222137      4.191575 0.13 
1 1 1 11  3  18 o 105.0724 1.781754  1543.918       52.30545 113.0027      11.0   1474.088       71.29462 1625.315       76.97351 102.6165 2.486730 107.7453 2.557008 -5.128799      3.566808 0.22 
1 1 1 11  3  19 o 105.1170 2.107319  1546.503       61.88912 68.10551      145.1  1518.227       105.2953 1561.427       76.49791 103.8953 3.633047 105.5716 2.593533 -1.676216      4.463792 0.14 
1 1 1 11  3  20 o 78.64078 2.086780  866.7133       45.80905 35.83930      -175.4 802.7690       53.63731 1039.079       88.06254 75.62231 2.542284 85.83122 3.680829 -10.20891      4.473444 0.07 
1 1 1 11  3  21 o 85.63507 1.996888  1027.576       47.77670 58.44097      -100.9 1013.194       58.67080 1055.884       82.31418 84.92857 2.475261 86.48756 3.413217 -1.558983      4.216273 0.13 
1 1 1 11  3  22 o 49.14077 2.016204  339.2377       27.62255 23.28378      43.9   328.2636       37.93942 351.6170       40.29531 48.20646 2.829360 49.88292 2.903847 -1.676460      4.054332 0.03 
1 1 1 11  3  23 o 70.96793 2.064211  707.9657       40.88512 33.98470      -133.4 751.4748       69.52612 684.9667       50.54901 72.72466 3.431484 69.67719 2.601203 3.047470       4.305966 0.07 
1 1 1 11  3  24 f 41.59731 2.006055  243.9160       23.24538 28.90283      160.4  275.3088       33.15026 213.5484       32.60441 44.04157 2.707180 38.68343 3.041197 5.358135       4.071572 0.04 
1 1 1 11  3  25 o 62.36814 1.715625  547.2292       29.86643 21.62715      -27.3  618.0212       43.57454 484.5051       41.01647 66.07687 2.364139 58.44311 2.517875 7.633762       3.453816 0.04 
1 1 1 11  3  26 o 15.05254 4.136594  34.17075       17.93126 32.82326      -135.8 36.74301       36.31297 33.34129       20.62067 16.51241 6.038395 14.94475 4.539439 1.567659       7.554385 0.02 
1 1 1 11  3  27 o 7.349255 3.240607  -3.081620      12.98030 30.02323      -115.8 18.41232       18.40275 -24.36271      18.31141 11.93550 4.308210 6.913027 3.312455 5.022472       5.434431 0.01 
1 1 1 11  3  28 o 31.37712 1.875446  139.8300       16.36598 31.54152      11.8   131.9954       22.55425 148.5429       23.78473 30.21663 2.700021 32.07590 2.678476 -1.859272      3.803202 0.03 
1 1 1 11  3  29 o 30.16991 2.805733  132.3631       23.37895 32.97478      133.1  76.59887       32.38249 193.0727       33.78792 21.74911 5.363354 36.18315 3.381453 -14.43404      6.340331 0.03 
1 1 1 11  4  0  o 425.4020 4.474247  25295.42       531.7780 147.4609      94.6   25504.19       758.5177 25093.63       745.7403 427.0226 6.357759 423.5761 6.301520 3.446442       8.951550 0.62 
1 1 1 11  4  1  o 310.7311 3.340417  13492.72       289.9988 120.2966      162.0  13424.12       407.9755 13562.78       412.2993 309.8876 4.712150 311.4827 4.737703 -1.595123      6.682079 0.42 
1 1 1 11  4  2  o 301.3789 3.754817  12694.14       316.1640 17.32663      -40.3  12898.27       393.3429 12321.51       531.4423 303.7563 4.634844 296.7939 6.408999 6.962402       7.909302 0.06 
1 1 1 11  4  3  o 398.0763 8.446271  22190.95       939.3817 149.9278      16.9   22190.95       939.3817 0.000000       0.000000 398.0763 8.446271 ?        ?        ?              ?        0.61 
1 1 1 11  4  4  o 201.5107 2.319790  5673.697       130.6044 84.86018      -119.0 5736.954       186.3008 5612.565       183.1446 202.6100 3.291115 200.4019 3.271006 2.208023       4.640141 0.22 
1 1 1 11  4  5  o 261.3327 2.878128  9543.951       210.1428 103.4960      -73.2  9596.521       298.5089 9492.303       295.8822 262.0028 4.077938 260.5769 4.064172 1.425934       5.757349 0.35 
1 1 1 11  4  6  o 163.4547 2.002288  3733.121       91.43971 102.7146      104.5  3712.097       128.4355 3754.731       130.2134 162.9760 2.820660 163.9086 2.843433 -0.9326477     4.005151 0.24 
1 1 1 11  4  7  o 364.7909 3.889380  18609.19       396.4014 79.72902      -116.7 18649.98       561.7554 18568.74       559.4442 364.9966 5.508680 364.2023 5.497981 0.7943115      7.782889 0.44 
1 1 1 11  4  8  o 125.9584 1.981910  2217.108       69.74642 144.4661      134.1  2194.268       117.1360 2229.653       86.81336 125.2226 3.351102 126.3023 2.460166 -1.079750      4.157199 0.31 
1 1 1 11  4  9  o 46.46865 3.391581  303.6455       43.72929 90.30508      -62.7  0.000000       0.000000 303.6455       43.72929 ?        ?        46.46865 3.391581 ?              ?        0.08 
1 1 1 11  4  10 o 70.39213 1.496522  692.4156       29.43188 62.44521      -131.1 695.3920       40.76972 689.1765       42.53214 70.50262 2.072016 70.18145 2.171736 0.3211746      3.001614 0.10 
1 1 1 11  4  11 o 158.5318 1.993758  3513.067       88.30788 90.73122      47.9   3575.876       126.2091 3452.823       123.6040 159.8920 2.825225 157.1175 2.815771 2.774521       3.988792 0.30 
1 1 1 11  4  12 o 111.4683 1.676851  1736.574       52.22239 58.69999      -105.5 1723.225       72.85860 1750.678       74.89054 111.0133 2.349064 111.8920 2.395615 -0.8786774     3.355156 0.14 
1 1 1 11  4  13 o 163.6374 2.380168  3744.567       108.8181 98.57104      120.2  3699.864       131.7665 3840.447       192.9725 162.6163 2.900214 165.4865 4.177047 -2.870193      5.085171 0.33 
1 1 1 11  4  14 o 186.8259 2.252091  4880.901       117.5530 101.5884      -133.7 4811.818       163.6455 4954.554       168.9727 185.4072 3.159124 188.1303 3.214748 -2.723114      4.507179 0.35 
1 1 1 11  4  15 o 138.8812 1.895071  2696.607       73.53259 65.36016      59.2   2759.398       104.7623 2635.634       103.2361 140.4332 2.670081 137.2459 2.692286 3.187302       3.791799 0.17 
1 1 1 11  4  16 o 147.8484 2.281968  3057.652       94.26204 30.36539      42.5   2999.751       113.3703 3187.323       169.6593 146.3958 2.771788 150.6862 4.033518 -4.290390      4.894086 0.08 
1 1 1 11  4  17 o 91.79413 1.986003  1178.474       50.93374 32.83902      -146.9 1235.764       62.96489 1070.016       86.63458 93.94296 2.400930 87.28331 3.560095 6.659653       4.294035 0.05 
1 1 1 11  4  18 o 88.75195 1.741979  1101.540       43.19481 17.28469      -116.1 1135.540       60.96057 1067.256       61.21357 90.03377 2.425653 87.27370 2.513078 2.760071       3.492758 0.03 
1 1 1 11  4  19 o 88.51342 2.071115  1096.558       51.21818 72.90285      -149.0 1089.827       61.83662 1111.266       91.41029 88.16604 2.512910 88.84506 3.690606 -0.6790237     4.464895 0.13 
1 1 1 11  4  20 f 83.52298 1.761550  976.3696       41.10661 27.82879      60.0   967.6510       57.34925 985.5820       58.95089 83.03645 2.474760 83.79572 2.520878 -0.7592773     3.532600 0.06 
1 1 1 11  4  21 o 91.20349 1.776110  1164.926       45.25766 46.73677      -33.9  1146.096       62.54571 1185.621       65.56927 90.32180 2.480880 91.85101 2.557576 -1.529213      3.563139 0.11 
1 1 1 11  4  22 o 46.72072 2.358579  307.4146       30.68765 26.69601      122.9  346.2322       50.29015 284.3853       38.73539 49.31675 3.676320 44.79490 3.114452 4.521858       4.818210 0.04 
1 1 1 11  4  23 o 79.66462 1.770713  890.2633       39.41165 32.04695      11.5   906.0193       55.36934 874.0824       56.11105 80.17078 2.474930 78.72056 2.554611 1.450226       3.556869 0.08 
1 1 1 11  4  24 o 27.78075 2.485235  109.8180       19.08602 31.61261      -8.4   105.5140       26.85151 114.2131       27.13414 26.93994 3.662214 28.08134 3.536775 -1.141399      5.091227 0.03 
1 1 1 11  4  25 o 56.07099 1.732482  442.5139       27.10793 54.49658      -155.4 485.5115       38.76733 401.3763       37.91952 58.54415 2.375057 53.16071 2.560591 5.383442       3.492496 0.10 
1 1 1 11  4  26 o 32.62845 2.073449  151.0666       18.80391 28.95156      117.7  175.7522       27.00681 127.8389       26.19717 34.99424 2.785233 29.67460 3.210879 5.319643       4.250561 0.03 
1 1 1 11  4  27 f 11.95905 4.064894  19.93746       16.22429 10.26846      -140.2 17.51022       29.97024 20.94365       19.29626 13.36355 5.330510 12.48147 4.422197 0.8820724      6.926050 0.00 
1 1 1 11  4  28 o 10.32852 3.563172  14.49571       12.47747 12.45717      17.3   17.00365       16.93330 11.51626       18.45656 11.43213 4.131807 10.74272 4.215026 0.6894073      5.902396 0.00 
1 1 1 11  4  29 o 8.455186 3.741838  -3.729236      17.45744 13.92437      13.1   0.000000       0.000000 -3.729236      17.45744 ?        ?        8.455186 3.741838 ?              ?        0.00 
1 1 1 11  5  0  o 26.16327 1.580588  95.98006       11.49982 56.03492      86.3   80.37002       15.57825 114.6729       17.04726 23.86676 2.367392 28.56805 2.151626 -4.701288      3.199068 0.02 
1 1 1 11  5  1  o 159.2253 1.930115  3542.071       85.86298 61.58976      -137.3 3530.177       121.0377 3554.119       121.8233 158.9482 2.725551 159.4861 2.733987 -0.5379639     3.860481 0.12 
1 1 1 11  5  2  o 217.0508 2.840644  6582.985       172.2618 122.6724      -46.8  6342.180       289.8069 6714.548       214.2112 212.9872 4.870173 219.1934 3.497871 -6.206207      5.996139 0.34 
1 1 1 11  5  3  o 155.6435 2.206805  3384.702       95.96339 50.16919      86.3   3398.788       118.0712 3357.288       164.7156 155.9599 2.709694 154.9846 3.803955 0.9753723      4.670387 0.11 
1 1 1 11  5  4  o 319.8529 4.863783  14305.56       434.6456 158.4175      -170.6 14305.56       434.6456 0.000000       0.000000 319.8529 4.863783 ?        ?        ?              ?        0.56 
1 1 1 11  5  5  o 313.4297 3.380151  13731.17       295.9969 100.4074      -101.7 13670.78       416.3659 13792.87       420.8762 312.6522 4.766535 314.0429 4.796833 -1.390656      6.762356 0.41 
1 1 1 11  5  6  o 269.6177 2.962454  10160.45       223.1572 25.32152      -143.7 10147.67       315.0244 10173.31       316.1625 269.3755 4.185769 269.7150 4.195603 -0.3394470     5.926529 0.11 
1 1 1 11  5  7  f 127.7190 1.735239  2279.254       61.91926 146.8478      93.7   2252.469       86.30884 2307.660       88.88195 126.9521 2.433349 128.4970 2.475766 -1.544876      3.471399 0.31 
1 1 1 11  5  8  o 223.8236 2.932817  7004.168       183.4009 117.6965      -116.2 6882.074       220.5368 7277.943       330.2393 221.8203 3.558516 227.9530 5.185285 -6.132675      6.288896 0.42 
1 1 1 11  5  9  o 39.70911 1.889531  220.8686       20.90294 86.09731      -103.3 169.5258       31.34616 261.9817       28.05014 34.65907 3.275978 43.22847 2.331115 -8.569401      4.020713 0.07 
1 1 1 11  5  10 o 169.6867 2.085388  4024.928       98.86570 102.5514      36.9   3969.263       138.0707 4083.502       141.6317 168.4558 2.933626 170.8603 2.966939 -2.404465      4.172396 0.36 
1 1 1 11  5  11 o 154.6908 1.966708  3344.902       84.99926 60.21996      138.9  3310.255       118.6942 3381.374       121.7794 153.8404 2.761519 155.4813 2.803399 -1.640839      3.935102 0.20 
1 1 1 11  5  12 o 171.0809 2.447232  4093.044       116.9735 56.01060      4.1    4157.460       206.1660 4062.464       142.0513 172.2326 4.284410 170.3964 2.983829 1.836151       5.221054 0.20 
1 1 1 11  5  13 o 194.1618 2.659850  5273.497       144.2885 45.88826      44.3   5152.425       241.8692 5340.389       179.7827 191.6749 4.516525 195.3185 3.294532 -3.643524      5.590433 0.19 
1 1 1 11  5  14 o 152.7002 2.281654  3260.853       97.34197 15.94257      69.6   3195.433       117.1270 3406.940       175.0277 151.1215 2.774086 155.8538 4.022924 -4.732285      4.886662 0.05 
1 1 1 11  5  15 o 130.0599 1.828669  2364.852       66.44916 61.77435      -112.5 2360.616       92.92651 2369.285       95.05627 129.8951 2.560566 130.1292 2.614539 -0.2341156     3.659551 0.15 
1 1 1 11  5  16 o 104.3727 1.725004  1522.989       50.30231 56.15611      54.2   1542.927       70.17467 1501.916       72.14256 105.0156 2.391750 103.6038 2.492327 1.411789       3.454296 0.11 
1 1 1 11  5  17 o 160.4095 2.091671  3599.346       93.74202 35.71826      127.7  3650.955       131.9973 3546.830       133.1527 161.4520 2.926247 159.1231 2.995063 2.328857       4.187281 0.10 
1 1 1 11  5  18 o 49.50462 4.365091  347.3781       59.75619 67.19151      -78.6  0.000000       0.000000 347.3781       59.75619 ?        ?        49.50462 4.365091 ?              ?        0.07 
1 1 1 11  5  19 o 52.61573 1.978193  387.9951       29.02826 13.52490      -62.5  400.9769       40.72511 374.5876       41.38722 53.41167 2.738213 51.60195 2.882162 1.809723       3.975509 0.01 
1 1 1 11  5  20 o 89.42800 2.544655  1122.786       63.51428 66.20078      16.3   0.000000       0.000000 1122.786       63.51428 ?        ?        89.42800 2.544655 ?              ?        0.15 
1 1 1 11  5  21 o 76.77222 2.047036  826.8297       43.86850 69.46281      171.7  855.5546       74.92336 811.8450       54.11428 77.79621 3.455677 75.98425 2.552669 1.811966       4.296257 0.14 
1 1 1 11  5  22 o 47.55683 1.999676  317.8355       26.51021 41.28956      -32.9  331.6313       37.26164 303.6947       37.72483 48.45039 2.764138 46.32539 2.929731 2.125000       4.027875 0.06 
1 1 1 11  5  23 o 61.33020 1.811480  528.3071       31.00576 19.74636      -168.8 559.9286       43.70189 496.2569       43.99714 62.99117 2.488083 59.25136 2.664575 3.739807       3.645616 0.04 
1 1 1 11  5  24 o 26.67332 2.521691  101.4117       18.56920 50.14534      103.6  87.41962       25.79723 116.4568       26.75032 24.39409 3.917702 28.37121 3.445269 -3.977118      5.217113 0.04 
1 1 1 11  5  25 o 37.77135 1.964956  201.5925       20.66476 11.98292      -175.1 256.9766       30.21995 152.9496       28.32114 42.49903 2.556919 32.57874 3.150746 9.920296       4.057713 0.02 
1 1 1 11  5  26 o 30.26123 2.174507  130.2927       18.26220 17.63590      113.1  159.6769       26.14684 102.3050       25.51795 33.31577 2.835975 26.37990 3.552491 6.935867       4.545651 0.02 
1 1 1 11  5  27 o 15.90067 3.221297  37.76423       13.81958 15.35012      16.5   19.98079       18.51958 60.10911       20.75928 12.21242 4.331759 19.94692 3.864593 -7.734503      5.805102 0.01 
1 1 1 11  5  28 o 11.67188 3.933271  19.30392       15.18903 14.37508      -60.1  -21.94268      27.26463 37.86589       18.29017 9.179268 4.289680 15.66614 4.123344 -6.486873      5.950069 0.01 
1 1 1 11  5  29 o 19.70109 3.140805  57.73332       16.70788 21.51425      107.8  57.53986       29.48642 57.82481       20.27723 18.84127 5.351638 19.43466 3.870450 -0.5933876     6.604575 0.01 
1 1 1 11  6  0  o 418.2800 5.088865  24462.05       594.7012 109.6405      -14.7  24597.19       1037.504 24395.92       725.7650 419.0637 8.861331 417.6245 6.220127 1.439209       10.82650 0.51 
1 1 1 11  6  1  o 346.9478 3.696557  16823.46       358.3211 71.10954      57.1   16946.22       510.5556 16704.30       503.0138 348.1273 5.249212 345.6361 5.208948 2.491272       7.395091 0.32 
1 1 1 11  6  2  o 112.8338 1.578973  1778.686       49.77657 109.7422      -54.9  1774.224       70.15326 1783.211       70.63866 112.6871 2.228245 112.9720 2.238003 -0.2849426     3.158122 0.17 
1 1 1 11  6  3  o 254.2085 2.804063  9030.227       199.1539 147.7042      170.3  8999.544       280.6101 9061.365       282.6937 253.7364 3.958309 254.6058 3.974084 -0.8693542     5.609059 0.47 
1 1 1 11  6  4  o 264.1741 3.348849  9754.081       247.1704 144.5710      38.3   10043.37       311.2570 9260.232       406.6762 268.0254 4.156543 257.2761 5.657683 10.74933       7.020415 0.48 
1 1 1 11  6  5  o 420.7962 4.443298  24763.28       522.3818 64.48110      72.6   24443.36       728.0496 25102.74       749.9562 417.8438 6.236432 423.4267 6.339381 -5.582916      8.892740 0.39 
1 1 1 11  6  6  o 218.9745 2.488094  6701.232       152.2198 68.16405      -84.5  6692.791       214.3874 6709.814       216.1663 218.7901 3.507202 219.0669 3.531835 -0.2767487     4.977381 0.24 
1 1 1 11  6  7  o 98.44259 1.795906  1354.152       49.39438 74.65070      119.1  1394.981       60.70582 1274.165       84.96790 99.90919 2.174774 95.40911 3.192024 4.500076       3.862468 0.13 
1 1 1 11  6  8  o 68.50160 2.027875  656.3818       38.76810 61.65617      79.3   656.3818       38.76810 0.000000       0.000000 68.50160 2.027875 ?        ?        ?              ?        0.08 
1 1 1 11  6  9  o 138.0604 1.816657  2663.878       70.07334 116.8298      -101.3 2693.478       99.27377 2634.486       98.92448 138.7946 2.560066 137.2653 2.579480 1.529282       3.634234 0.34 
1 1 1 11  6  10 o 140.1041 1.845565  2743.571       72.24221 168.8175      74.3   2807.110       103.4223 2683.028       100.9542 141.6788 2.612753 138.5124 2.608706 3.166473       3.692130 0.47 
1 1 1 11  6  11 o 108.8138 2.347496  1655.590       71.36736 27.49031      92.7   0.000000       0.000000 1655.590       71.36736 ?        ?        108.8138 2.347496 ?              ?        0.07 
1 1 1 11  6  12 o 281.3049 3.098714  11074.02       243.5396 37.17992      -84.3  10881.92       338.1043 11281.18       351.0971 278.6163 4.343436 283.6616 4.430124 -5.045319      6.204146 0.22 
1 1 1 11  6  13 o 179.3212 2.181100  4496.301       109.2743 99.46724      37.4   4495.646       153.7245 4496.971       155.3630 179.2250 3.069966 179.2479 3.102293 -0.2284241E-01 4.364506 0.35 
1 1 1 11  6  14 o 143.9803 1.919604  2898.239       77.21922 65.97213      152.4  2847.192       106.7424 2954.283       111.8451 142.6527 2.678220 145.3041 2.755043 -2.651443      3.842281 0.18 
1 1 1 11  6  15 o 131.0475 2.105839  2401.609       77.10183 36.96910      8.8    2431.374       94.73906 2343.227       132.6830 131.8224 2.572344 129.2516 3.677990 2.570862       4.488269 0.09 
1 1 1 11  6  16 o 14.57037 4.325626  30.19187       18.88326 75.10285      -3.6   24.05944       24.12899 39.88332       30.33311 14.01125 4.946824 17.10637 5.550434 -3.095118      7.434944 0.02 
1 1 1 11  6  17 o 27.55133 2.884629  107.4735       21.87587 49.90400      159.4  82.51454       28.62708 142.5049       33.91510 23.84946 4.460158 31.62377 3.922608 -7.774311      5.939686 0.03 
1 1 1 11  6  18 f 194.6182 2.366307  5302.706       128.6665 94.67989      -160.1 5262.330       179.5517 5345.325       184.4718 193.6714 3.318280 195.1762 3.382923 -1.504791      4.738687 0.36 
1 1 1 11  6  19 o 119.8229 1.849122  2009.183       61.90366 93.60148      45.9   2001.743       85.92056 2017.213       89.26521 119.5032 2.573397 119.9496 2.663621 -0.4464569     3.703681 0.23 
1 1 1 11  6  20 o 47.83975 2.352844  321.7083       31.35151 19.93294      -25.5  262.5865       50.62921 358.4787       39.92786 42.87806 4.283519 50.43665 2.845007 -7.558590      5.142237 0.02 
1 1 1 11  6  21 o 72.33053 2.075897  734.2240       41.90720 64.48035      -133.0 821.9435       72.55478 690.3087       51.33647 76.24012 3.414879 70.03416 2.628310 6.205963       4.309224 0.13 
1 1 1 11  6  22 o 40.49158 2.180248  230.9158       24.57406 42.22429      29.7   248.0672       33.95292 212.0468       35.61238 41.84098 2.922834 38.58197 3.336496 3.259007       4.435669 0.05 
1 1 1 11  6  23 o 52.46253 1.898179  387.0266       27.77670 13.48931      150.3  429.8857       38.94572 342.6535       39.62755 55.15625 2.534056 49.14027 2.899232 6.015976       3.850582 0.02 
1 1 1 11  6  24 o 35.90548 2.085139  182.2175       20.82735 30.27183      -159.3 198.0328       28.54043 164.2009       30.46203 37.27772 2.759889 33.78681 3.267753 3.490910       4.277288 0.04 
1 1 1 11  6  25 o 15.53145 3.618781  36.08432       15.41065 18.19978      70.6   33.00484       20.96004 39.70776       22.73603 14.93475 4.584532 16.23262 4.727146 -1.297869      6.585123 0.01 
1 1 1 11  6  26 o 13.96520 3.857077  29.35236       15.54586 18.45392      -20.6  43.93736       21.93347 14.62904       22.03723 16.92292 4.543741 11.89152 4.623076 5.031397       6.482162 0.01 
1 1 1 11  6  27 o 23.06290 2.405362  76.57367       15.27151 20.50673      -179.1 71.26352       21.03137 82.49634       22.21125 21.86016 3.566372 23.58906 3.474091 -1.728897      4.978786 0.02 
1 1 1 11  6  28 o 10.95184 3.910459  15.83302       15.11584 7.166570      -25.7  -2.347046      27.31827 23.85531       18.14699 10.73977 4.719675 12.82669 4.299054 -2.086922      6.384136 0.00 
1 1 1 11  6  29 o 12.43595 3.954832  23.02441       15.45435 9.754638      -131.9 21.82810       26.97742 23.60878       18.85478 13.33662 5.133873 12.79159 4.381296 0.5450277      6.749252 0.00 
1 1 1 11  7  0  o 76.29349 1.362031  813.1773       29.03255 74.27859      -105.4 827.1121       41.71876 800.0914       40.42809 76.91718 1.942876 75.65042 1.914300 1.266754       2.727510 0.08 
1 1 1 11  7  1  o 300.8571 3.740367  12651.24       314.4020 53.83267      65.4   12749.29       547.1089 12602.89       384.1706 301.8590 6.487223 300.2416 4.579756 1.617371       7.940921 0.23 
1 1 1 11  7  2  o 413.3682 4.358915  23888.73       503.4152 187.4768      80.7   24104.17       718.4476 23680.94       705.5994 415.0632 6.195410 411.4091 6.138660 3.654175       8.721597 0.73 
1 1 1 11  7  3  o 510.5234 5.339453  36456.91       761.5936 108.5981      -30.3  36952.41       1093.033 35989.36       1061.760 513.6340 7.616731 506.9176 7.496837 6.716370       10.68724 0.62 
1 1 1 11  7  4  o 265.9895 2.919722  9888.020       216.9786 106.1234      100.7  9867.638       305.6606 9908.723       308.0616 265.6549 4.118233 266.2059 4.141990 -0.5510559     5.840884 0.40 
1 1 1 11  7  5  o 158.0039 2.252891  3488.679       99.45322 109.9762      150.1  3467.206       120.3609 3534.892       176.5726 157.5045 2.735153 158.9414 3.979394 -1.436890      4.828731 0.28 
1 1 1 11  7  6  o 184.6979 2.510861  4767.853       129.5673 145.1538      16.8   4818.528       159.9597 4671.175       220.9423 185.6532 3.083880 182.7254 4.327820 2.927750       5.314164 0.44 
1 1 1 11  7  7  o 436.7963 6.529344  26764.52       796.8182 127.0395      28.1   26764.52       796.8182 0.000000       0.000000 436.7963 6.529344 ?        ?        ?              ?        0.70 
1 1 1 11  7  8  o 173.2731 2.096945  4196.415       101.5147 37.60232      116.6  4108.521       140.1872 4293.316       147.1961 171.4048 2.927350 175.2120 3.006917 -3.807281      4.196537 0.13 
1 1 1 11  7  9  o 127.7057 1.742956  2279.287       62.18814 20.04644      -118.2 2247.167       86.11109 2314.300       89.90625 126.7754 2.431158 128.6518 2.501285 -1.876389      3.488117 0.06 
1 1 1 11  7  10 o 92.19854 1.830351  1188.146       47.14865 77.26013      -76.7  1311.023       87.42657 1137.753       55.98822 96.73764 3.239292 90.21027 2.221416 6.527367       3.927811 0.16 
1 1 1 11  7  11 o 273.6608 3.020738  10478.80       230.9598 115.6192      105.5  10440.71       324.9967 10517.65       328.2812 272.9438 4.261817 273.9420 4.289203 -0.9981689     6.046515 0.57 
1 1 1 11  7  12 o 119.3371 1.981527  1990.945       66.06728 91.89690      -160.9 2215.275       118.0760 1888.704       79.71352 125.7470 3.363903 116.2091 2.455167 9.537888       4.164575 0.24 
1 1 1 11  7  13 o 170.7634 2.111452  4077.290       100.7365 79.39896      -72.4  4037.250       140.3611 4119.820       144.6619 169.8474 2.957858 171.5690 3.017898 -1.721664      4.225711 0.27 
1 1 1 11  7  14 f 41.94694 1.877141  246.4884       21.94353 107.8559      48.0   228.9662       28.68909 271.1916       34.06427 40.37457 2.556429 43.93338 2.789603 -3.558819      3.783809 0.09 
1 1 1 11  7  15 o 110.9806 1.982737  1722.308       61.47845 54.04993      -175.3 1728.772       74.11768 1708.054       110.0679 111.1636 2.386428 110.3385 3.575169 0.8251266      4.298473 0.12 
1 1 1 11  7  16 o 129.8917 1.857922  2359.322       67.42481 41.21323      -176.0 2362.482       93.85169 2355.950       96.92892 129.9167 2.585630 129.7280 2.674292 0.1886597      3.719855 0.10 
1 1 1 11  7  17 o 88.98819 1.730526  1107.346       43.02505 25.09777      92.5   1104.450       57.99926 1110.891       64.15919 88.80405 2.339685 89.03835 2.581843 -0.2343063     3.484256 0.04 
1 1 1 11  7  18 o 120.0031 2.131706  2015.554       71.47110 59.92112      -116.4 2046.228       86.16616 1947.914       127.9535 120.8629 2.551719 117.6464 3.898188 3.216522       4.659092 0.15 
1 1 1 11  7  19 o 110.4262 2.111922  1707.664       65.15695 4.096766      -80.5  1781.960       113.8235 1671.452       79.46478 112.4744 3.626901 109.1785 2.605113 3.295822       4.465537 0.01 
1 1 1 11  7  20 o 46.11895 2.023884  298.6042       26.01460 14.56982      152.2  303.4354       35.16105 292.7609       38.66903 46.39882 2.724327 45.51947 3.058320 0.8793488      4.095764 0.02 
1 1 1 11  7  21 o 65.60511 1.809556  603.5656       33.13641 22.37883      140.2  640.7138       46.35976 564.7631       47.38084 67.48657 2.462873 63.31231 2.684669 4.174263       3.643239 0.04 
1 1 1 11  7  22 o 61.63261 2.132018  534.1571       36.65708 3.933229      14.3   490.7980       60.60100 559.1764       46.03384 58.67889 3.715549 62.95594 2.622901 -4.277050      4.548068 0.01 
1 1 1 11  7  23 o 24.07612 2.980785  83.30300       19.62275 55.68781      129.0  98.39226       26.52071 65.04905       29.16954 26.00162 3.759701 20.76427 5.072274 5.237343       6.313741 0.04 
1 1 1 11  7  24 o 24.54825 2.736104  86.49812       18.44706 29.73251      -0.4   60.58380       24.55135 120.0956       27.95496 20.03931 4.495986 28.74338 3.556873 -8.704073      5.732821 0.02 
1 1 1 11  7  25 o 46.40585 1.777812  303.6795       23.00729 21.71393      -106.7 314.6829       32.11791 292.0822       32.97340 47.04346 2.452105 45.26197 2.618651 1.781490       3.587499 0.04 
1 1 1 11  7  26 o 17.54556 3.360413  45.87471       15.87332 17.23514      43.7   35.90735       21.53024 57.74395       23.49471 15.38565 4.631038 19.39059 4.433561 -4.004944      6.411160 0.01 
1 1 1 11  7  27 f 30.11971 2.377436  130.1124       19.84435 10.70620      -159.9 172.0085       37.59115 113.9261       23.36535 33.88712 4.050584 27.93844 3.042453 5.948681       5.065940 0.01 
1 1 1 11  7  28 o 18.85727 3.268392  53.14428       16.59594 20.32676      -32.5  76.50339       30.17880 43.01783       19.87021 21.91213 5.035344 16.62810 4.258784 5.284027       6.594841 0.01 
1 1 1 11  7  29 o 12.21797 4.320303  20.74510       18.40973 13.08692      52.2   -3.435586      26.06875 44.80203       26.00196 10.34601 4.575861 16.76495 5.098510 -6.418935      6.850789 0.01 
1 1 1 11  8  0  o 326.8210 3.497339  14928.56       319.3438 54.74154      22.9   15115.25       457.6051 14751.32       445.8645 328.7736 4.981764 324.7961 4.913390 3.977478       6.997098 0.26 
1 1 1 11  8  1  o 122.6321 1.644102  2101.066       56.33051 158.7786      12.3   2131.740       80.56317 2071.725       78.79307 123.5167 2.334534 121.7658 2.316071 1.750862       3.288500 0.28 
1 1 1 11  8  2  o 468.0976 5.664119  30655.91       740.7636 52.97161      87.7   30861.08       1290.272 30555.04       904.7216 468.9410 9.848094 467.1502 6.931825 1.790802       12.04305 0.35 
1 1 1 11  8  3  o 198.1142 3.240653  5486.056       179.3738 62.34929      -148.6 0.000000       0.000000 5486.056       179.3738 ?        ?        198.1142 3.240653 ?              ?        0.19 
1 1 1 11  8  4  o 247.9920 3.177672  8596.805       220.1697 82.10539      177.3  8471.112       265.3641 8874.469       394.4099 246.1347 3.858855 251.7933 5.606513 -5.658554      6.806156 0.32 
1 1 1 11  8  5  f 68.25900 1.418191  650.9799       27.04615 104.5262      -111.5 630.1615       36.62345 675.9536       40.11224 67.12560 1.954894 69.51928 2.067491 -2.393684      2.845370 0.13 
1 1 1 11  8  6  o 103.4123 1.563113  1494.253       45.16202 66.09780      -86.9  1501.026       63.02327 1487.104       64.74918 103.6354 2.176618 103.1521 2.246701 0.4832306      3.128151 0.13 
1 1 1 11  8  7  o 153.9473 2.211150  3312.596       95.10452 89.44498      89.1   3339.398       116.8097 3259.892       163.8016 154.5473 2.705245 152.5831 3.845450 1.964294       4.701685 0.26 
1 1 1 11  8  9  o 71.83204 1.792396  721.1826       35.97187 34.82717      -154.6 730.8499       62.73931 716.4483       43.90523 72.20661 3.117283 71.55271 2.198847 0.6539001      3.814758 0.06 
1 1 1 11  8  10 o 53.79223 2.302669  405.3344       34.52677 45.40697      -164.6 0.000000       0.000000 405.3344       34.52677 ?        ?        53.79223 2.302669 ?              ?        0.06 
1 1 1 11  8  11 o 147.3098 1.903452  3033.489       78.34016 43.43918      -135.7 3116.451       112.2781 2954.785       109.3590 149.2594 2.692419 145.3363 2.693206 3.923019       3.808212 0.14 
1 1 1 11  8  12 o 71.74800 1.532926  719.4616       30.72853 59.06197      -10.1  716.0746       41.76040 723.4608       45.37806 71.53373 2.091749 71.89150 2.262030 -0.3577728     3.080940 0.10 
1 1 1 11  8  13 o 75.33298 1.786559  793.3311       37.60221 57.62635      -105.1 811.0581       60.08392 781.9182       48.21038 76.07748 2.831717 74.73596 2.311653 1.341515       3.655457 0.09 
1 1 1 11  8  14 o 117.9410 2.022861  1945.088       66.65639 58.80456      114.2  1970.669       80.62846 1889.859       118.4734 118.6880 2.431481 116.0675 3.657984 2.620422       4.392374 0.14 
1 1 1 11  8  15 f 183.2681 2.239002  4698.350       114.6442 67.65287      -108.4 4649.669       159.4427 4750.458       164.9608 182.1976 3.132211 184.1500 3.206256 -1.952408      4.482279 0.24 
1 1 1 11  8  16 o 208.1962 2.460072  6066.756       143.0973 69.70735      -165.2 5896.745       195.9059 6261.216       209.5196 205.0759 3.419180 211.2885 3.549262 -6.212585      4.928291 0.27 
1 1 1 11  8  17 o 45.08371 2.059322  284.9698       25.87060 94.88894      61.3   288.8936       34.08158 279.6351       39.73983 45.33474 2.703051 44.54166 3.215000 0.7930794      4.200323 0.09 
1 1 1 11  8  18 o 80.95999 2.470552  919.0540       55.81704 25.28278      58.9   919.1483       78.44655 918.9573       79.43720 80.81612 3.482455 80.80000 3.527357 0.1611328E-01  4.956787 0.04 
1 1 1 11  8  19 o 52.39842 1.938037  384.9545       28.32318 32.96368      -126.4 401.0795       37.90881 364.5796       42.61259 53.41613 2.547478 50.85692 3.012500 2.559208       3.945225 0.04 
1 1 1 11  8  20 o 61.50890 1.824768  530.3967       31.32392 20.66587      100.4  509.9898       41.75993 556.6494       47.36502 60.22059 2.487367 62.88282 2.702276 -2.662235      3.672776 0.04 
1 1 1 11  8  21 o 45.76876 2.379134  295.0905       30.31833 49.79639      136.1  289.3226       49.02624 298.6623       38.58004 44.99252 3.939832 45.92892 3.023344 -0.9364052     4.966174 0.07 
1 1 1 11  8  22 o 31.58845 2.508042  141.3955       21.95314 53.57116      -37.7  146.8557       29.47244 134.5903       32.90291 32.02450 3.343178 30.49186 3.955359 1.532640       5.178967 0.05 
1 1 1 11  8  23 o 80.08358 1.990204  902.0003       44.52991 22.74670      139.6  957.3427       75.35058 872.2994       55.20052 81.96056 3.297298 78.55607 2.518338 3.404495       4.149000 0.06 
1 1 1 11  8  24 o 42.38251 1.946740  253.5598       22.99027 31.86184      -118.1 265.0923       31.07667 239.6178       34.16923 43.16816 2.588568 40.90268 3.011116 2.265480       3.970832 0.05 
1 1 1 11  8  25 o 16.03142 3.627349  38.55991       15.86616 43.07772      7.3    36.49297       21.21531 41.18309       23.90012 15.55549 4.576439 16.46789 4.860700 -0.9123955     6.676092 0.02 
1 1 1 11  8  26 o 20.00249 2.817662  58.39832       15.31071 7.927864      -88.0  74.37595       20.81384 39.55785       22.60173 22.41024 3.433481 16.04579 4.724386 6.364449       5.840258 0.01 
1 1 1 11  8  27 o 26.85778 2.564982  104.1880       19.01358 19.93386      131.4  158.9651       35.13104 81.49585       22.61148 32.57770 3.939684 23.35422 3.579314 9.223482       5.322837 0.02 
1 1 1 11  8  28 o 14.59753 3.771721  32.73781       15.49187 9.877504      122.2  10.59513       26.97637 43.63367       18.92340 11.96987 4.950891 16.77146 4.078394 -4.801597      6.414407 0.00 
1 1 1 11  8  29 o 10.89209 4.665891  3.582635       25.33478 15.68793      -114.7 3.582635       25.33478 0.000000       0.000000 10.89209 4.665891 ?        ?        ?              ?        0.01 
1 1 1 11  9  0  f 165.8073 1.986717  3841.219       92.03445 188.6678      178.9  3936.082       133.0403 3754.158       127.4522 167.8259 2.837353 163.9027 2.783238 3.923111       3.974542 0.43 
1 1 1 11  9  1  o 241.2867 2.675886  8135.912       180.3897 62.69507      -126.9 8246.578       258.4182 8030.737       251.9249 242.8766 3.808259 239.6792 3.762096 3.197403       5.353149 0.23 
1 1 1 11  9  2  o 667.5106 6.934298  62415.90       1293.217 104.9629      -62.8  63108.52       1850.593 61754.85       1807.923 670.2529 9.882379 663.0713 9.759082 7.181580       13.88888 0.74 
1 1 1 11  9  3  o 342.0142 5.177883  16369.54       494.7743 177.6317      135.1  17632.45       750.3607 15398.07       658.1125 354.6056 7.573796 331.4518 7.106715 23.15381       10.38594 0.72 
1 1 1 11  9  4  o 202.2675 2.328141  5717.614       131.5668 97.55556      17.1   5745.409       186.5535 5690.110       185.5776 202.7161 3.293854 201.7383 3.292505 0.9778137      4.657259 0.34 
1 1 1 11  9  5  o 265.9358 2.923997  9887.203       217.2524 59.72365      24.3   9801.783       304.0773 9976.273       310.5061 264.6835 4.111936 267.0240 4.162066 -2.340454      5.850710 0.30 
1 1 1 11  9  6  o 303.6616 3.289087  12896.77       279.0461 44.95489      -100.8 12867.46       393.2216 12926.50       396.0553 303.1361 4.642894 303.8272 4.665716 -0.6911011     6.582201 0.26 
1 1 1 11  9  7  o 103.1902 1.855931  1488.191       53.50706 38.40557      18.5   1550.120       96.71439 1460.875       64.23289 105.2116 3.294215 102.2276 2.248942 2.983994       3.988683 0.09 
1 1 1 11  9  8  o 313.9437 3.920745  13802.16       343.8992 50.41019      146.7  13655.21       416.5690 14116.65       609.3975 312.0830 4.777558 316.6938 6.887319 -4.610840      8.382137 0.36 
1 1 1 11  9  9  o 129.4951 1.761377  2343.808       63.72598 60.68494      58.3   2301.592       87.68027 2391.077       92.78010 128.2914 2.446209 130.7563 2.539695 -2.464874      3.526186 0.19 
1 1 1 11  9  10 o 154.3521 1.951587  3330.526       84.16109 60.05583      85.4   3291.155       116.7480 3373.121       121.4338 153.3857 2.724292 155.2780 2.799102 -1.892349      3.905988 0.21 
1 1 1 11  9  11 o 192.6384 3.247080  5194.960       174.7618 13.88412      -51.6  0.000000       0.000000 5194.960       174.7618 ?        ?        192.6384 3.247080 ?              ?        0.06 
1 1 1 11  9  12 o 142.0762 1.878975  2821.966       74.58530 52.30407      92.9   2821.712       104.2259 2822.233       106.7795 142.0187 2.626753 142.0266 2.690962 -0.7919312E-02 3.760467 0.16 
1 1 1 11  9  13 o 52.03398 1.892255  379.0439       27.46337 67.35561      125.4  403.8641       32.10157 311.2844       53.04076 53.69699 2.144073 46.93850 4.085197 6.758492       4.613663 0.07 
1 1 1 11  9  14 o 172.1834 2.134228  4146.396       102.6698 37.01584      -56.7  4001.483       139.4455 4317.956       151.7246 169.0576 2.952289 175.5966 3.092639 -6.538986      4.275561 0.13 
1 1 1 11  9  15 o 39.71285 2.343606  221.4344       25.88758 93.73952      102.1  218.8539       37.42905 223.8009       35.84353 39.36444 3.437707 39.83305 3.248939 -0.4686089     4.730056 0.07 
1 1 1 11  9  16 o 48.23798 1.903617  325.9547       25.60507 91.18168      37.7   326.4701       33.57210 325.2379       39.58942 48.22810 2.500073 48.09084 2.960852 0.1372566      3.875178 0.09 
1 1 1 11  9  17 f 64.90884 2.142975  590.2889       38.80931 62.20663      -12.0  613.2111       64.74811 577.4361       48.48390 65.99618 3.524319 64.14058 2.711657 1.855598       4.446786 0.09 
1 1 1 11  9  18 o 164.3948 2.121716  3784.098       97.45097 46.09863      -142.9 3699.391       133.5174 3880.668       142.5595 162.3709 2.943193 166.2694 3.068830 -3.898483      4.252071 0.17 
1 1 1 11  9  19 o 107.8667 2.029058  1630.031       61.14944 23.82408      122.7  1693.376       75.06294 1505.050       105.4366 109.8717 2.445282 103.2544 3.660665 6.617348       4.402257 0.07 
1 1 1 11  9  20 o 117.6499 1.838681  1939.396       60.43781 32.42966      -6.9   1908.284       82.40611 1975.612       88.90764 116.5464 2.530753 118.5426 2.684440 -1.996223      3.689299 0.11 
1 1 1 11  9  21 o 26.56598 2.813899  100.5383       20.56836 25.07919      127.4  96.27597       27.37254 106.0662       31.17266 25.75405 3.928313 26.97113 4.279541 -1.217079      5.809141 0.02 
1 1 1 11  9  22 f 39.59932 2.115969  221.0893       23.32535 21.12391      -178.3 228.0795       31.73571 212.8767       34.39908 40.07377 2.853167 38.62134 3.217119 1.452431       4.300048 0.03 
1 1 1 11  9  23 o 13.49537 4.143040  26.38938       17.11704 38.11401      -27.6  10.80132       22.18672 49.31047       26.90385 11.51487 4.588605 18.08386 5.103561 -6.568992      6.863063 0.02 
1 1 1 11  9  24 o 10.14686 4.162897  5.985195       18.86894 35.83303      -21.4  12.59460       29.67769 1.500604       24.44613 12.92937 5.252367 10.76393 4.596463 2.165447       6.979601 0.01 
1 1 1 11  9  25 o 23.79675 2.534501  81.44550       16.59183 37.51727      135.5  87.44861       22.41034 74.16325       24.68270 24.40959 3.376386 22.18338 4.134557 2.226204       5.338028 0.03 
1 1 1 11  9  26 o 12.99484 4.072426  25.00051       16.44252 14.30432      24.7   56.37494       28.37310 9.136200       20.17574 18.88179 5.209168 10.73553 4.341756 8.146253       6.781318 0.01 
1 1 1 11  9  27 o 20.39327 3.075440  61.50384       16.97848 19.69669      -151.6 28.91316       29.60582 77.47511       20.72527 14.60304 5.432428 22.82711 3.349226 -8.224070      6.381896 0.01 
1 1 1 11  10 0  o 217.5152 2.454038  6611.696       149.1357 56.50535      -48.6  6751.151       215.0690 6482.530       206.9829 219.7570 3.502872 215.3434 3.440266 4.413574       4.909739 0.20 
1 1 1 11  10 1  o 234.9668 3.029613  7717.010       198.8862 125.9994      -95.3  7829.630       246.5340 7507.109       336.5696 236.6394 3.728885 231.6169 5.201084 5.022446       6.399677 0.46 
1 1 1 11  10 2  o 231.7707 2.594589  7507.707       168.0110 63.83916      11.4   7757.986       244.8074 7284.862       231.0003 235.5423 3.720016 228.2529 3.622309 7.289444       5.192267 0.26 
1 1 1 11  10 3  o 177.4055 2.101239  4398.160       104.1486 105.1785      -141.0 4495.308       149.8014 4307.268       144.8977 179.3212 2.990016 175.5321 2.954569 3.789093       4.203532 0.34 
1 1 1 11  10 4  o 120.7776 1.652098  2038.284       55.74847 36.62169      -40.5  2045.143       78.45212 2031.288       79.23419 120.9655 2.321306 120.5542 2.352445 0.4112854      3.304914 0.09 
1 1 1 11  10 5  o 70.84544 1.579468  701.3348       31.26320 146.2887      86.6   672.7944       48.28608 721.9343       41.02238 69.32967 2.496904 71.84249 2.045837 -2.512825      3.227999 0.21 
1 1 1 11  10 6  o 91.68323 1.782997  1174.748       45.67215 50.65007      102.8  1131.700       80.13065 1195.462       55.58489 89.88903 3.195749 92.47908 2.151307 -2.590050      3.852394 0.10 
1 1 1 11  10 7  o 176.6583 2.120876  4362.710       104.6791 28.75025      34.5   4398.113       148.5014 4327.745       147.5802 177.3110 2.997672 175.8864 3.003205 1.424606       4.243262 0.13 
1 1 1 11  10 8  o 181.0007 2.160842  4580.343       109.2733 87.75854      -120.4 4482.592       150.7166 4688.670       158.6608 178.9894 3.013859 183.0488 3.102359 -4.059418      4.325272 0.37 
1 1 1 11  10 9  o 258.5673 2.872510  9353.893       207.5134 49.99759      139.5  9209.609       288.0374 9509.595       299.2183 256.3774 4.021224 260.5018 4.111181 -4.124420      5.750831 0.31 
1 1 1 11  10 10 o 137.8988 2.087538  2658.776       80.42772 120.6310      80.9   2692.350       98.94730 2593.400       138.0744 138.7367 2.552712 136.0237 3.636449 2.712997       4.442984 0.37 
1 1 1 11  10 11 f 197.3432 2.326294  5446.610       128.2619 22.82539      21.9   5493.176       181.5104 5400.167       181.2693 198.0721 3.279950 196.3849 3.303736 1.687271       4.655399 0.11 
1 1 1 11  10 12 o 22.54891 2.821034  72.26259       17.38453 66.61503      -117.4 60.67767       18.96701 133.1266       43.47427 20.54025 3.425662 30.33662 5.323310 -9.796375      6.330307 0.03 
1 1 1 11  10 13 f 101.5343 1.644603  1441.122       46.65356 80.97095      36.1   1418.972       63.27921 1467.501       69.05466 100.7213 2.248686 102.4194 2.413237 -1.698036      3.298530 0.17 
1 1 1 11  10 14 o 142.9333 1.912636  2856.872       76.37946 80.88602      23.5   2767.183       103.6843 2963.293       112.9422 140.6069 2.639341 145.4888 2.778536 -4.881836      3.832282 0.24 
1 1 1 11  10 15 f 65.28800 1.666849  596.3728       30.37982 26.03077      -131.3 629.9113       40.66115 553.9933       45.70734 67.06454 2.172949 62.85156 2.608579 4.212982       3.395054 0.04 
1 1 1 11  10 16 o 114.9520 2.587117  1850.405       83.08901 73.82126      -27.7  0.000000       0.000000 1850.405       83.08901 ?        ?        114.9520 2.587117 ?              ?        0.18 
1 1 1 11  10 17 o 97.13428 1.738633  1319.815       47.18363 15.09099      112.4  1361.837       64.95008 1272.856       68.65982 98.61266 2.357416 95.27845 2.581651 3.334206       3.496045 0.03 
1 1 1 11  10 18 o 163.0573 2.109855  3723.840       96.11777 34.70910      154.3  3670.408       132.2213 3783.719       139.9716 161.6892 2.926912 164.1302 3.052395 -2.440948      4.228940 0.13 
1 1 1 11  10 19 o 99.17868 2.021875  1378.475       56.02519 32.22644      10.4   1387.825       66.30534 1355.137       104.7526 99.45244 2.386285 97.85908 3.838805 1.593361       4.520041 0.09 
1 1 1 11  10 20 o 33.90114 2.535261  162.4406       23.83917 30.35841      40.1   172.3919       28.01113 136.2967       45.40210 34.86869 2.901577 30.34448 5.560157 4.524214       6.271722 0.03 
1 1 1 11  10 21 o 62.46108 1.753087  547.4818       30.56286 25.34649      -150.1 551.7821       41.65752 542.4686       44.97804 62.58569 2.386735 62.00571 2.602103 0.5799751      3.530926 0.05 
1 1 1 11  10 22 o 14.89392 4.706770  31.82459       21.91977 29.69518      -107.9 31.09024       35.46230 32.27864       27.88464 16.04540 5.949947 15.44740 5.326777 0.5979996      7.986015 0.01 
1 1 1 11  10 23 o 10.61381 4.034306  11.91390       16.52033 55.49960      35.6   -2.946272      22.21494 30.30003       24.71033 9.838066 4.291324 14.76438 5.016583 -4.926318      6.601634 0.02 
1 1 1 11  10 24 o 51.65195 1.713992  375.9003       24.70043 36.32412      119.8  415.7765       34.78242 335.3322       35.08287 54.14185 2.304679 48.51141 2.597929 5.630432       3.472864 0.07 
1 1 1 11  10 25 o 10.84008 4.098574  13.27603       16.99707 15.98319      -101.6 31.73955       27.03664 1.210055       21.85631 14.97752 5.240529 10.11252 4.332886 4.865001       6.799782 0.01 
1 1 1 11  10 26 o 29.85983 2.306566  127.7187       19.09354 15.01693      -166.6 151.7845       32.81882 115.4052       23.47542 31.95753 3.746754 28.11929 3.036206 3.838242       4.822522 0.02 
1 1 1 11  10 27 o 27.45867 2.463336  108.8376       18.69732 10.95655      70.4   99.78287       31.69682 113.6696       23.15484 25.28097 4.659188 27.84447 3.024957 -2.563496      5.555034 0.01 
1 1 1 11  10 28 o 21.83355 3.516626  71.90144       20.72318 10.78840      -26.2  68.73082       28.85011 75.28117       29.78631 20.61100 5.050258 21.59980 5.029951 -0.9888039     7.127799 0.01 
1 1 1 11  11 0  o 444.0492 5.395754  27604.69       669.4128 71.95647      141.7  27883.21       828.2010 27079.83       1136.896 446.0346 6.645940 438.8822 9.271753 7.152374       11.40763 0.53 
1 1 1 11  11 1  o 258.5425 2.845349  9343.940       205.5314 46.73309      -26.7  9401.805       292.6805 9287.643       288.6913 259.2553 4.040687 257.6791 4.009994 1.576233       5.692732 0.23 
1 1 1 11  11 3  o 245.0956 2.720032  8398.016       186.2603 135.0133      -12.6  8409.450       263.5406 8386.603       263.2834 245.1707 3.847407 244.8373 3.848886 0.3334198      5.442101 0.58 
1 1 1 11  11 4  o 241.8826 2.694038  8180.104       182.0620 74.15186      -30.3  8194.915       257.6734 8165.337       257.2761 241.9987 3.811059 241.5615 3.812070 0.4372253      5.390366 0.36 
1 1 1 11  11 5  o 79.83890 1.716851  890.8104       38.29640 42.52509      -125.3 820.2247       66.91202 925.1962       46.70198 76.51041 3.136857 81.33212 2.056890 -4.821716      3.751089 0.08 
1 1 1 11  11 6  o 104.6917 1.781231  1531.883       52.10067 32.08072      -106.4 1723.522       91.79514 1440.809       63.28108 110.9581 2.963732 101.5173 2.231121 9.440849       3.709664 0.09 
1 1 1 11  11 7  o 131.1686 1.750864  2404.802       64.16425 73.37350      -146.5 2432.594       90.38267 2376.564       91.10557 131.8895 2.452812 130.3589 2.501460 1.530579       3.503368 0.25 
1 1 1 11  11 8  o 251.5049 2.801708  8849.491       196.8702 22.47600      -89.9  8936.730       280.1604 8764.392       276.7049 252.5527 3.970489 250.1077 3.959852 2.445007       5.607603 0.14 
1 1 1 11  11 9  o 179.2271 2.150258  4491.516       107.6726 31.72497      73.8   4451.474       150.1227 4533.937       154.5163 178.3464 3.012805 179.9841 3.072765 -1.637726      4.303357 0.14 
1 1 1 11  11 10 o 70.78303 1.496002  700.2404       29.58504 31.56264      14.4   678.3212       39.67361 727.6981       44.40401 69.62215 2.041798 72.10351 2.206818 -2.481354      3.006491 0.06 
1 1 1 11  11 11 o 61.43058 2.004087  528.2123       34.35029 58.26169      -42.8  528.2123       34.35029 0.000000       0.000000 61.43058 2.004087 ?        ?        ?              ?        0.08 
1 1 1 11  11 12 o 16.91784 5.120085  40.47703       26.26631 67.60066      -11.5  0.000000       0.000000 40.47703       26.26631 ?        ?        16.91784 5.120085 ?              ?        0.02 
1 1 1 11  11 13 o 72.95509 1.584362  744.0237       32.29393 75.00183      -42.5  756.2585       43.06736 728.3080       48.81102 73.50378 2.099292 72.10696 2.426324 1.396820       3.208438 0.12 
1 1 1 11  11 14 o 68.83894 1.632300  662.5273       31.39388 57.20697      -91.9  648.0067       41.05887 682.9645       48.71064 68.02517 2.163112 69.80968 2.501497 -1.784515      3.307044 0.08 
1 1 1 11  11 15 o 66.94535 2.051850  627.5721       38.33221 33.41923      81.7   689.7909       67.37342 597.7913       46.61183 70.04042 3.453587 65.29176 2.560174 4.748657       4.299041 0.05 
1 1 1 11  11 16 o 30.31122 2.534297  129.5771       21.26582 68.11214      -15.3  150.2601       27.03173 95.98920       34.44764 32.60025 3.001523 25.65574 4.985453 6.944508       5.819268 0.05 
1 1 1 11  11 17 o 120.3499 2.080380  2027.821       69.95189 46.51273      -138.2 2012.845       112.9701 2037.134       89.08483 119.6414 3.383043 120.5442 2.645128 -0.9027557     4.294378 0.13 
1 1 1 11  11 18 o 46.95666 1.958561  309.3460       25.63838 50.39679      174.1  351.3002       33.65064 251.2927       39.58397 49.99151 2.416431 42.11685 3.392658 7.874660       4.165246 0.06 
1 1 1 11  11 20 o 102.4851 1.752439  1472.111       50.17814 28.78612      -82.0  1523.397       69.68418 1416.880       72.31407 104.1056 2.395793 100.3177 2.582233 3.787872       3.522464 0.10 
1 1 1 11  11 21 o 56.52744 1.948053  449.2175       30.72001 21.29234      35.7   468.9135       37.74805 410.5898       52.86333 57.67309 2.347574 53.64307 3.547110 4.030018       4.253597 0.04 
1 1 1 11  11 22 o 55.75907 1.772365  437.1820       27.57577 18.57044      -48.7  471.0487       37.74971 398.4335       40.37897 57.74081 2.344900 52.98599 2.736892 4.754822       3.604044 0.04 
1 1 1 11  11 23 o 14.62922 3.997928  32.01120       16.80282 23.92791      78.3   27.63141       22.39022 37.65797       25.42327 14.08272 4.775383 15.98384 5.071199 -1.901118      6.965726 0.01 
1 1 1 11  11 24 o 14.05504 3.728449  29.67605       14.87978 31.98860      -162.3 30.00729       19.29601 29.19013       23.37111 14.23424 4.403995 14.35272 4.878719 -0.1184816     6.572448 0.02 
1 1 1 11  11 25 o 25.34991 2.732859  93.04170       19.05002 10.30273      -107.0 98.15961       31.97501 90.22546       23.71917 25.23989 4.707444 24.67153 3.542538 0.5683613      5.891486 0.01 
1 1 1 11  11 26 o 31.39190 2.241151  141.0807       19.52690 14.84020      -40.7  133.8714       32.64717 145.0964       24.36577 29.79619 4.024499 31.63274 2.785392 -1.836555      4.894385 0.02 
1 1 1 11  11 27 o 26.12362 3.012758  100.3194       21.58682 31.04518      114.4  99.36273       30.87468 101.2343       30.19347 25.24388 4.544705 25.57503 4.383221 -0.3311577     6.314030 0.03 
1 1 1 11  11 28 o 13.26564 4.307099  26.59715       18.26385 9.495505      54.6   28.55031       26.56133 24.84546       25.15405 14.14668 5.165750 13.48986 5.009454 0.6568193      7.195805 0.00 
1 1 1 11  12 0  o 155.6963 1.905172  3387.567       82.87496 22.91802      21.2   3433.317       118.8431 3344.258       115.6287 156.7162 2.714247 154.6718 2.675739 2.044388       3.811393 0.08 
1 1 1 11  12 1  o 232.4651 2.993058  7556.074       194.3944 87.57047      -161.6 7781.174       245.3831 7176.728       318.5479 235.8429 3.724012 226.3639 5.036823 9.478973       6.264012 0.42 
1 1 1 11  12 2  o 194.1832 2.248499  5270.532       121.9875 93.00386      -47.8  5293.050       173.1403 5248.335       171.8990 194.5412 3.185487 193.7184 3.176083 0.8228149      4.498314 0.38 
1 1 1 11  12 3  o 210.9089 2.402147  6218.603       141.5485 41.77690      75.9   6216.502       199.9937 6220.711       200.3663 210.7952 3.395821 210.8660 3.401006 -0.7087708E-01 4.806084 0.20 
1 1 1 11  12 4  o 165.1734 2.336387  3814.245       107.8191 94.14842      -26.0  4146.002       202.4544 3682.900       127.3867 172.0522 4.211687 162.2756 2.809701 9.776550       5.062878 0.34 
1 1 1 11  12 5  o 313.5278 3.386509  13758.35       296.6464 43.29155      59.4   13684.68       416.8748 13833.92       422.2191 312.3912 4.776349 314.0811 4.811553 -1.689880      6.779716 0.35 
1 1 1 11  12 6  f 124.3016 1.690099  2159.554       58.69478 113.5435      -125.0 2125.125       81.22527 2197.179       84.91127 123.2758 2.358319 125.3446 2.424650 -2.068764      3.382395 0.36 
1 1 1 11  12 7  o 190.4316 2.569820  5072.461       136.7265 24.94716      1.1    5173.432       235.9335 5021.405       167.7701 192.0793 4.396410 189.4071 3.170351 2.672211       5.420290 0.13 
1 1 1 11  12 8  o 102.8845 1.568595  1479.452       45.08913 57.65749      69.0   1478.450       62.68658 1480.527       64.90244 102.8254 2.182044 102.8940 2.257668 -0.6864929E-01 3.139806 0.15 
1 1 1 11  12 9  o 61.24267 1.671146  524.6596       28.56756 45.06913      -66.0  507.0110       32.90747 578.6451       57.55431 60.18747 1.959552 64.20698 3.218637 -4.019512      3.768218 0.07 
1 1 1 11  12 10 o 211.6350 2.443891  6265.537       144.5041 100.2331      -46.6  6186.325       200.6578 6350.875       208.2742 210.1539 3.417495 212.9162 3.501192 -2.762314      4.892608 0.47 
1 1 1 11  12 11 o 95.12117 1.591532  1264.758       42.29638 34.96805      176.6  1219.637       56.48444 1322.353       63.81669 93.38416 2.164934 97.22701 2.349289 -3.842850      3.194699 0.08 
1 1 1 11  12 12 o 100.0805 1.825892  1400.457       51.05463 90.44727      -148.8 1361.682       60.58015 1495.502       94.84649 98.66539 2.197630 103.2645 3.291655 -4.599159      3.957849 0.20 
1 1 1 11  12 13 o 192.4554 2.643372  5184.965       142.1344 68.50896      15.7   5174.764       173.3441 5205.897       248.3009 192.1677 3.228628 192.4329 4.618363 -0.2652588     5.635008 0.29 
1 1 1 11  12 14 f 40.48400 1.908477  229.7454       21.52568 49.44582      -170.8 222.5200       26.63213 243.3597       36.55695 39.79960 2.406301 41.54716 3.173339 -1.747562      3.982508 0.04 
1 1 1 11  12 15 o 88.68107 1.654101  1099.752       40.98300 47.04175      136.1  1120.313       55.34224 1074.785       60.98524 89.46935 2.213970 87.57529 2.495027 1.894058       3.335689 0.09 
1 1 1 11  12 16 o 27.37433 2.664812  106.0085       20.12312 43.31124      -131.3 123.1140       24.58348 71.27200       35.03224 29.47116 3.028683 22.01232 5.663725 7.458839       6.422671 0.03 
1 1 1 11  12 17 o 136.1421 1.901708  2594.760       72.33476 24.93117      82.7   2608.206       100.1671 2580.106       104.5684 136.3613 2.629198 135.5964 2.760206 0.7648468      3.812010 0.08 
1 1 1 11  12 18 o 131.7543 2.655706  2438.451       97.75876 74.78808      21.5   2562.844       134.9782 2301.213       141.7757 134.7200 3.589284 127.4937 3.985069 7.226303       5.363183 0.28 
1 1 1 11  12 19 f 22.28024 3.192249  71.41589       19.30432 37.75253      -86.1  58.87324       23.76158 95.76574       33.10768 19.96651 4.380217 25.49829 4.824010 -5.531776      6.515932 0.03 
1 1 1 11  12 20 o 21.05099 3.689274  64.68178       20.90772 4.016962      19.9   62.61656       22.87778 75.14748       51.50098 20.61245 4.116771 22.57112 7.224132 -1.958670      8.314799 0.00 
1 1 1 11  12 21 o 24.47742 2.867447  85.88638       19.23846 9.390542      119.7  65.67544       24.16678 120.8556       31.78840 21.03114 4.259088 28.78114 4.066360 -7.750000      5.888557 0.01 
1 1 1 11  12 22 o 32.64944 2.233610  151.0972       20.25210 6.966384      134.3  187.9094       27.17724 105.1292       30.36951 36.31374 2.697972 26.66759 4.216075 9.646158       5.005431 0.01 
1 1 1 11  12 23 o 42.76118 1.868298  258.1619       22.26677 17.54644      -51.7  270.8835       30.00454 242.5672       33.22039 43.63361 2.471350 41.13711 2.909179 2.496494       3.817184 0.03 
1 1 1 11  12 24 o 13.39653 3.713220  26.95443       14.37941 11.23512      17.2   12.39065       18.28232 50.57701       23.28403 10.91892 4.220175 18.10603 4.595674 -7.187103      6.239399 0.01 
1 1 1 11  12 25 o 41.04861 3.275730  246.1629       37.25648 3.566266      -24.3  246.1629       37.25648 0.000000       0.000000 41.04861 3.275730 ?        ?        ?              ?        0.01 
1 1 1 11  12 26 o 13.08223 3.850214  25.99904       15.01401 9.309544      -9.1   21.12150       25.03169 28.73980       18.76400 13.03606 4.963372 13.77306 4.355081 -0.7370043     6.603166 0.00 
1 1 1 11  12 27 o 23.73481 3.302509  84.07611       21.30746 15.02300      66.2   93.07975       29.83896 74.70825       30.43650 24.34612 4.554123 21.44283 5.146096 2.903296       6.871851 0.01 
1 1 1 11  13 0  o 227.5276 2.551219  7237.676       162.1783 44.97856      17.6   7397.896       234.2551 7090.196       224.7496 229.9356 3.646465 225.1103 3.573491 4.825287       5.105540 0.25 
1 1 1 11  13 1  o 160.0733 1.953210  3581.290       87.35313 6.050451      -59.7  3603.244       124.3815 3559.922       122.7075 160.5217 2.773391 159.5550 2.752643 0.9666748      3.907524 0.02 
1 1 1 11  13 2  o 109.2460 2.212724  1668.411       67.53728 30.65529      -122.4 1683.227       100.2718 1656.109       91.37173 109.6344 3.277245 108.7679 3.009663 0.8664703      4.449540 0.08 
1 1 1 11  13 3  o 106.2940 1.546388  1578.947       45.92381 106.1915      -7.8   1613.447       65.62434 1545.837       64.28841 107.4281 2.186434 105.1531 2.188265 2.275009       3.093379 0.30 
1 1 1 11  13 4  o 191.7254 2.233077  5139.624       119.6173 91.58585      -152.4 5184.505       170.1666 5095.784       168.1798 192.4733 3.164411 190.8204 3.154555 1.652908       4.468189 0.45 
1 1 1 11  13 5  o 150.4135 1.891775  3162.711       79.50001 58.07434      121.8  3082.176       109.6038 3252.125       115.4867 148.4365 2.642860 152.4685 2.711072 -4.031952      3.786109 0.24 
1 1 1 11  13 6  o 139.0974 1.804342  2704.627       70.12108 21.72662      -102.7 2721.535       98.73071 2687.417       99.60747 139.4865 2.533433 138.6066 2.572155 0.8798523      3.610300 0.08 
1 1 1 11  13 7  o 136.6195 1.792351  2609.178       68.41425 20.41837      -155.8 2587.350       95.29229 2632.397       98.28165 136.0022 2.507846 137.1769 2.564370 -1.174622      3.586821 0.08 
1 1 1 11  13 8  o 146.3099 2.161190  2993.557       88.34408 46.64958      16.5   2959.570       106.0067 3070.830       159.8418 145.4418 2.608754 147.9637 3.869878 -2.521851      4.667071 0.18 
1 1 1 11  13 9  o 45.77182 1.712236  293.2830       21.85780 50.86298      -63.1  330.9545       31.20498 256.9956       30.62634 48.58838 2.305266 42.78080 2.574241 5.807583       3.455570 0.06 
1 1 1 11  13 10 o 125.0940 2.513442  2189.502       87.84483 67.31727      -81.1  0.000000       0.000000 2189.502       87.84483 ?        ?        125.0940 2.513442 ?              ?        0.21 
1 1 1 11  13 11 o 57.76733 1.534762  466.7980       24.74852 50.39019      42.5   472.6159       32.19268 458.3912       38.69771 58.10034 1.986125 57.18628 2.427570 0.9140625      3.136525 0.07 
1 1 1 11  13 12 o 111.4380 2.023056  1736.898       62.98716 14.86414      -164.9 1700.988       107.6634 1755.585       77.66545 110.0913 3.504758 112.0016 2.481950 -1.910225      4.294579 0.04 
1 1 1 11  13 13 o 73.78985 1.591190  761.2741       32.80421 28.84019      120.0  768.2949       43.03314 751.5346       50.68458 74.07800 2.081295 73.23034 2.480855 0.8476639      3.238276 0.05 
1 1 1 11  13 14 o 30.22446 2.364698  128.6579       19.80963 24.84890      -171.8 146.8493       22.69942 70.54506       40.57113 32.28479 2.536919 22.03665 6.283499 10.24813       6.776306 0.02 
1 1 1 11  13 15 o 69.35328 1.833563  673.3777       35.49708 51.70874      -60.1  670.6951       41.70297 680.4332       67.63145 69.18576 2.160090 69.51878 3.493250 -0.3330231     4.107162 0.09 
1 1 1 11  13 16 o 48.36502 3.095092  329.7791       41.60356 14.41997      -144.1 0.000000       0.000000 329.7791       41.60356 ?        ?        48.36502 3.095092 ?              ?        0.02 
1 1 1 11  13 17 f 67.71990 1.923052  642.8133       36.34781 38.49669      5.1    643.4448       41.44910 640.7111       75.62611 67.71873 2.193658 67.22178 4.045436 0.4969559      4.601922 0.08 
1 1 1 11  13 18 o 61.28329 1.721824  526.4604       29.45175 53.43242      141.3  545.6605       38.34091 498.8240       45.99936 62.32347 2.205388 59.48634 2.775381 2.837124       3.544922 0.11 
1 1 1 11  13 19 o 33.05233 2.222425  154.1300       20.40367 7.437381      -24.0  172.9870       25.86214 123.0444       33.20530 34.95226 2.668543 29.11250 4.204043 5.839760       4.979468 0.01 
1 1 1 11  13 20 o 60.26987 2.011836  510.8385       33.82942 44.63799      -125.8 562.9855       51.61520 471.5685       44.79127 63.04119 2.938590 57.72643 2.785425 5.314770       4.048939 0.09 
1 1 1 11  13 21 o 80.28012 1.694006  904.9257       37.99564 31.25282      53.4   984.1191       52.26132 816.1318       55.33850 83.53065 2.241384 75.93075 2.612440 7.599907       3.442186 0.09 
1 1 1 11  13 22 f 21.51283 2.905640  67.02807       17.01816 9.106440      45.3   75.51312       21.67295 53.38321       27.48369 22.67822 3.535846 18.67616 5.116785 4.002062       6.219621 0.01 
1 1 1 11  13 23 o 51.31376 2.010022  372.5397       28.76103 2.877981      -64.9  403.3329       49.04347 356.3984       35.50776 52.81873 3.340511 49.99539 2.550468 2.823338       4.202844 0.01 
1 1 1 11  13 24 o 23.84741 3.335359  83.85742       21.61566 13.09530      58.3   93.36621       28.06503 69.99124       33.89076 24.83400 4.194114 20.88782 5.665295 3.946186       7.048841 0.01 
1 1 1 11  13 25 o 22.44714 2.659148  73.29484       16.35334 9.950995      39.3   73.82977       26.68685 72.97318       20.69391 21.77501 4.534141 22.10368 3.464715 -0.3286667     5.706372 0.01 
1 1 1 11  13 26 o 10.47769 4.098298  11.43000       17.40305 1.676252      0.2    -7.768741      23.20433 36.11281       26.31055 9.359974 4.215537 15.32970 5.176715 -5.969727      6.676012 0.00 
1 1 1 11  13 27 o 38.89494 3.479059  225.7289       37.40763 16.04106      -14.4  0.000000       0.000000 225.7289       37.40763 ?        ?        38.89494 3.479059 ?              ?        0.03 
1 1 1 11  14 0  o 208.8772 2.380583  6100.440       138.9265 67.94155      175.4  6192.875       199.3013 6013.074       193.7595 210.3546 3.391152 207.2836 3.345702 3.071045       4.763784 0.35 
1 1 1 11  14 1  o 331.1510 4.110825  15363.83       380.3346 93.59729      121.6  15058.14       647.7632 15524.66       469.8519 326.9007 7.092341 332.6316 5.055763 -5.730927      8.709882 0.67 
1 1 1 11  14 2  o 55.58061 1.349600  431.6928       20.95749 28.75930      -37.1  422.2613       29.67066 441.0833       29.60618 54.92619 1.936498 56.14098 1.890216 -1.214787      2.706093 0.05 
1 1 1 11  14 3  o 83.04243 2.015846  964.1247       46.77010 121.2620      134.7  0.000000       0.000000 964.1247       46.77010 ?        ?        83.04243 2.015846 ?              ?        0.29 
1 1 1 11  14 4  o 62.28423 1.540823  542.1930       26.81277 31.42928      -107.4 524.2704       32.89242 577.6903       46.29054 61.20735 1.925849 64.20987 2.585644 -3.002522      3.224042 0.06 
1 1 1 11  14 5  o 135.5043 1.770668  2566.739       67.03492 47.62235      -125.2 2541.173       93.46021 2593.828       96.20265 134.7837 2.481867 136.1695 2.528694 -1.385818      3.543157 0.19 
1 1 1 11  14 6  o 67.40848 2.052990  635.9500       38.61943 83.57141      47.6   0.000000       0.000000 635.9500       38.61943 ?        ?        67.40848 2.052990 ?              ?        0.16 
1 1 1 11  14 7  o 100.9301 1.795720  1424.146       50.63727 53.53938      40.3   1434.908       60.89073 1400.016       91.17891 101.2939 2.151577 99.92996 3.270191 1.363945       3.914516 0.15 
1 1 1 11  14 8  o 92.01661 1.522764  1183.484       39.14801 101.8827      -67.2  1193.159       54.28075 1172.996       56.51404 92.36794 2.103361 91.57901 2.208766 0.7889252      3.050045 0.26 
1 1 1 11  14 9  o 86.01801 1.514944  1034.234       36.40801 70.15917      160.5  999.0303       48.71411 1078.781       54.79869 84.51987 2.062933 87.79180 2.235934 -3.271927      3.042218 0.16 
1 1 1 11  14 10 o 57.52293 1.686746  462.9973       27.07898 33.23425      -35.9  432.3606       37.90410 494.9326       38.69919 55.53305 2.449025 59.43203 2.335160 -3.898983      3.383888 0.05 
1 1 1 11  14 11 o 67.32462 1.936281  634.4178       36.38326 69.20055      36.6   616.4576       61.26760 644.2017       45.22009 66.23744 3.321271 67.80780 2.390677 -1.570358      4.092209 0.11 
1 1 1 11  14 12 o 180.8488 2.196978  4576.247       111.0074 97.58540      157.9  4448.551       151.1294 4725.860       163.5860 178.1778 3.035880 183.6183 3.188740 -5.440567      4.402798 0.39 
1 1 1 11  14 13 o 144.8486 1.923887  2935.056       77.85826 91.55434      -74.1  2955.115       108.2968 2913.596       112.0137 145.2490 2.668648 144.2086 2.780157 1.040451       3.853694 0.30 
1 1 1 11  14 14 o 96.41235 1.660533  1300.026       44.72920 37.76691      28.9   1337.678       60.77459 1255.526       66.06995 97.75333 2.225254 94.64534 2.500775 3.107994       3.347481 0.09 
1 1 1 11  14 15 f 42.86357 1.989100  257.7256       23.75582 32.02713      32.9   242.5659       26.69184 315.4857       52.10122 41.55033 2.308361 47.16767 3.991023 -5.617340      4.610509 0.03 
1 1 1 11  14 16 o 125.0399 2.484277  2192.830       86.78793 30.30784      -172.3 2192.830       86.78793 0.000000       0.000000 125.0399 2.484277 ?        ?        ?              ?        0.10 
1 1 1 11  14 17 o 107.9922 1.737540  1633.311       52.42493 63.20528      2.8    1595.002       69.63346 1683.436       79.65262 106.6087 2.337839 109.4637 2.604468 -2.855064      3.499821 0.22 
1 1 1 11  14 18 o 52.59444 1.741249  388.0623       25.55126 30.08062      -131.9 391.0251       32.35556 383.1532       41.64900 52.72863 2.201140 52.07070 2.874009 0.6579285      3.620075 0.05 
1 1 1 11  14 19 o 19.85182 3.167465  57.08817       16.97802 24.76262      150.2  60.75833       20.48592 49.03814       30.33974 20.36934 3.737399 18.26499 5.497371 2.104349       6.647499 0.02 
1 1 1 11  14 20 f 69.07006 1.665719  669.4330       32.14419 37.38588      -44.7  699.6138       42.65174 629.7544       48.90458 70.46783 2.168964 66.71995 2.628656 3.747887       3.407967 0.10 
1 1 1 11  14 21 o 16.84468 4.026974  42.53789       18.69440 6.733533      148.8  37.33503       24.22721 50.19464       29.39033 15.91658 4.936460 18.22083 5.393265 -2.304245      7.311357 0.00 
1 1 1 11  14 22 o 44.04480 2.304732  275.4768       28.26260 8.676589      -107.3 275.4768       28.26260 0.000000       0.000000 44.04480 2.304732 ?        ?        ?              ?        0.02 
1 1 1 11  14 23 o 39.65640 2.287333  223.9876       25.23521 20.59484      -54.8  223.9876       25.23521 0.000000       0.000000 39.65640 2.287333 ?        ?        ?              ?        0.03 
1 1 1 11  14 24 f 21.48059 2.914186  67.62354       17.03872 13.45772      5.8    54.42702       24.36569 80.25235       23.83584 18.62753 4.686506 23.07404 3.831739 -4.446508      6.053558 0.01 
1 1 1 11  14 25 o 16.79612 3.987121  43.66592       18.42866 27.42294      -126.8 25.26560       24.03146 69.93395       28.71316 13.52601 4.917440 20.89728 4.987431 -7.371269      7.003976 0.02 
1 1 1 11  14 26 o 13.51757 5.108650  24.21525       26.40033 15.52768      -144.5 0.000000       0.000000 24.21525       26.40033 ?        ?        13.51757 5.108650 ?              ?        0.01 
1 1 1 11  14 27 o 22.48604 3.287544  75.93397       20.04325 21.82948      36.2   77.01900       27.62209 74.72734       29.12876 21.93741 4.651222 21.42191 4.964149 0.5154972      6.802693 0.02 
1 1 1 11  15 0  o 89.64204 2.016357  1123.495       50.49983 37.66943      105.9  0.000000       0.000000 1123.495       50.49983 ?        ?        89.64204 2.016357 ?              ?        0.11 
1 1 1 11  15 2  o 100.0729 1.513900  1399.702       42.32766 56.36595      -176.0 1425.238       60.63954 1375.438       59.11045 100.9554 2.149888 99.17670 2.133260 1.778656       3.028666 0.18 
1 1 1 11  15 3  o 155.1443 2.720075  3368.082       117.9037 99.61047      -124.6 0.000000       0.000000 3368.082       117.9037 ?        ?        155.1443 2.720075 ?              ?        0.44 
1 1 1 11  15 4  o 146.2103 1.849564  2988.693       75.55414 47.87916      72.5   2952.389       105.4095 3027.051       108.3506 145.2636 2.597239 147.0854 2.636641 -1.821777      3.701018 0.21 
1 1 1 11  15 5  o 75.38858 2.697306  796.3533       56.72128 21.96275      18.1   0.000000       0.000000 796.3533       56.72128 ?        ?        75.38858 2.697306 ?              ?        0.05 
1 1 1 11  15 6  o 30.03704 1.892472  126.6487       15.80099 42.12039      161.7  114.2268       17.31048 188.6994       38.68914 28.49424 2.191226 36.48465 3.853652 -7.990414      4.433070 0.04 
1 1 1 11  15 7  o 124.4738 1.709967  2166.047       59.46706 53.45817      -15.1  2118.512       81.68952 2219.636       86.73534 123.0567 2.376021 125.9523 2.464785 -2.895645      3.423542 0.20 
1 1 1 11  15 8  o 119.2374 1.924774  1988.125       64.12142 100.0129      152.4  2033.852       106.1974 1961.890       80.43937 120.4571 3.158241 118.4125 2.431421 2.044617       3.985762 0.31 
1 1 1 11  15 9  o 21.70076 2.202169  66.55279       13.16701 40.08273      129.7  64.59258       15.78113 71.04366       23.88648 21.30999 2.711951 22.16440 4.004667 -0.8544102     4.836531 0.02 
1 1 1 11  15 10 o 61.74999 1.901461  533.7653       32.76553 49.84472      -8.7   533.0029       56.14594 534.1591       40.34881 61.58124 3.275094 61.73982 2.343385 -0.1585808     4.027120 0.08 
1 1 1 11  15 11 o 109.3570 1.669873  1672.187       51.02005 66.91576      -173.0 1665.197       69.42101 1680.398       75.23574 109.0838 2.277822 109.5647 2.457778 -0.4809570     3.350992 0.18 
1 1 1 11  15 12 o 6.658483 3.032731  -7.996498      12.42177 48.36702      -85.0  -15.27585      13.83150 22.35217       28.24183 6.386100 3.006790 14.30622 5.308887 -7.920124      6.101234 0.01 
1 1 1 11  15 13 o 116.9305 1.741289  1912.440       56.88654 30.17680      -76.0  1944.114       78.21779 1876.873       82.88431 117.8305 2.375948 115.7525 2.562896 2.077972       3.494792 0.09 
1 1 1 11  15 14 o 73.62013 1.600596  758.0994       32.92221 29.34882      130.9  735.6896       42.14878 793.1668       52.72516 72.46209 2.084082 75.19206 2.513309 -2.729973      3.264984 0.06 
1 1 1 11  15 15 o 67.73995 1.844617  642.8176       34.87848 27.98870      173.1  671.2089       39.89615 550.7632       71.83900 69.19646 2.065965 62.33139 4.148794 6.865078       4.634728 0.05 
1 1 1 11  15 16 o 48.25492 1.890470  326.6943       25.43789 6.989885      82.7   344.9573       29.30034 270.7983       51.25977 49.56026 2.120966 43.51784 4.270932 6.042419       4.768580 0.01 
1 1 1 11  15 17 o 37.44029 2.097488  197.2775       21.85293 40.55848      179.2  205.8440       24.83034 167.8453       46.02492 38.21364 2.336873 33.91050 5.008417 4.303143       5.526772 0.05 
1 1 1 11  15 18 o 50.76972 2.244409  362.9454       31.75725 26.50492      -8.4   389.5829       53.14696 348.1528       39.60538 52.26770 3.662619 49.59685 2.870442 2.670849       4.653409 0.05 
1 1 1 11  15 19 o 23.42036 2.597226  78.30756       16.70936 29.89575      38.3   87.80840       20.10754 57.10501       30.03808 24.74041 2.968173 19.49108 5.352984 5.249331       6.120824 0.03 
1 1 1 11  15 20 o 52.67877 1.743263  390.3076       25.62186 37.31416      -161.7 399.5476       32.51155 375.1624       41.62321 53.19516 2.192231 51.33334 2.914156 1.861824       3.646667 0.08 
1 1 1 11  15 21 o 47.49072 1.961559  318.5269       25.97079 16.07574      82.2   328.0494       28.85194 277.8643       59.62063 48.14410 2.150397 43.04861 5.053184 5.095493       5.491709 0.03 
1 1 1 11  15 22 o 19.62529 3.412907  57.06722       18.03427 14.67309      -130.7 65.19784       22.96358 43.98223       29.13161 20.77948 4.101102 17.02501 5.431577 3.754475       6.805958 0.01 
1 1 1 11  15 23 o 13.64128 3.947017  28.12159       15.89722 19.63353      -41.7  23.26039       20.64163 35.20837       24.92279 12.99623 4.576529 15.31722 5.035085 -2.320989      6.804168 0.01 
1 1 1 11  15 24 o 10.31861 4.239502  7.357501       19.60621 5.955774      -16.8  0.000000       0.000000 7.357501       19.60621 ?        ?        10.31861 4.239502 ?              ?        0.00 
1 1 1 11  15 25 o 35.27648 3.548566  185.8349       34.49965 14.56044      -131.3 0.000000       0.000000 185.8349       34.49965 ?        ?        35.27648 3.548566 ?              ?        0.02 
1 1 1 11  16 0  o 194.3458 2.250456  5282.900       122.1958 25.80859      74.4   5193.722       170.4945 5377.095       175.2246 192.5806 3.168742 195.9460 3.200722 -3.365326      4.503949 0.17 
1 1 1 11  16 1  o 87.00108 2.692669  1060.276       65.37253 41.15467      -80.3  1060.276       65.37253 0.000000       0.000000 87.00108 2.692669 ?        ?        ?              ?        0.12 
1 1 1 11  16 2  o 130.6392 1.730930  2385.894       63.17772 37.42093      137.8  2458.218       91.72657 2320.616       87.14310 132.5528 2.476826 128.7938 2.421739 3.759003       3.464027 0.16 
1 1 1 11  16 3  o 86.46039 1.440790  1044.826       34.80396 38.60278      51.8   1110.739       50.58197 985.5611       47.96287 89.12272 2.031405 83.95007 2.044905 5.172646       2.882402 0.11 
1 1 1 11  16 4  o 67.68433 3.145030  643.0027       59.31093 66.95284      -31.2  0.000000       0.000000 643.0027       59.31093 ?        ?        67.68433 3.145030 ?              ?        0.14 
1 1 1 11  16 5  o 110.4337 1.597317  1704.832       49.28372 50.86380      -174.1 1691.884       68.74097 1718.526       70.69554 109.9773 2.237185 110.8367 2.282956 -0.8594437     3.196386 0.18 
1 1 1 11  16 6  o 35.30946 1.723426  174.7243       16.95043 42.40852      -36.1  170.7275       20.51838 183.3140       30.08009 34.87352 2.115849 36.05450 3.013673 -1.180973      3.682261 0.05 
1 1 1 11  16 7  o 25.40443 2.074069  90.86810       14.59320 30.40551      -131.3 83.55854       17.18709 109.7516       27.62476 24.29917 2.570557 27.74012 3.653038 -3.440956      4.466817 0.02 
1 1 1 11  16 8  o 73.02740 1.465472  745.4815       29.90021 74.25198      176.0  744.5053       40.40884 746.6627       44.45002 72.93275 1.984938 73.02377 2.181142 -0.9102631E-01 2.949129 0.15 
1 1 1 11  16 9  o 25.63809 2.031701  92.52076       14.43422 42.50175      83.7   80.69910       17.53633 117.3554       25.41726 23.85872 2.676868 28.75833 3.218540 -4.899611      4.186242 0.03 
1 1 1 11  16 10 o 46.29002 1.724605  300.0621       22.26526 23.44083      -113.1 298.1833       26.17329 304.9823       42.35572 46.12256 2.036131 46.52248 3.279673 -0.3999214     3.860322 0.03 
1 1 1 11  16 11 o 78.57858 1.547575  863.3677       33.97557 8.569841      112.8  866.5267       45.02604 859.1907       51.77524 78.66785 2.050341 78.30346 2.369356 0.3643875      3.133328 0.02 
1 1 1 11  16 12 o 95.06946 1.611333  1263.992       42.79935 58.48095      63.0   1278.921       58.03355 1246.190       63.37318 95.58588 2.173074 94.30276 2.407274 1.283127       3.243026 0.14 
1 1 1 11  16 13 o 49.40601 1.871288  342.0700       25.78372 33.41401      -50.1  370.6767       34.64882 306.5721       38.59729 51.38056 2.420479 46.65004 2.976911 4.730518       3.836759 0.05 
1 1 1 11  16 14 o 34.23829 2.163611  164.8632       20.59090 15.09136      128.3  182.1587       22.21769 59.56417       54.82066 35.99016 2.220362 21.36900 7.463284 14.62116       7.786566 0.01 
1 1 1 11  16 15 o 20.07702 2.688832  57.60557       14.70367 27.45251      8.2    47.45337       16.55763 95.47621       31.97935 18.06374 3.405669 25.55877 4.649590 -7.495029      5.763443 0.02 
1 1 1 11  16 16 o 79.04239 1.638041  875.0151       36.17392 13.70644      -176.9 903.6096       47.25315 834.5335       56.22352 80.22842 2.109934 76.99567 2.617417 3.232750       3.361948 0.04 
1 1 1 11  16 17 f 21.61846 4.282207  68.88825       24.94943 50.51208      -86.6  98.36967       38.42851 47.40642       32.80311 25.62679 5.529691 18.16064 5.760223 7.466150       7.984838 0.04 
1 1 1 11  16 18 o 50.48215 1.841935  358.1820       25.93548 22.65404      149.4  374.8091       30.40493 313.7670       49.69366 51.59295 2.113798 46.76121 3.837414 4.831741       4.381083 0.05 
1 1 1 11  16 19 o 37.58818 2.018470  199.3591       21.11974 26.23488      -53.2  217.2610       24.57389 148.7672       41.31084 39.19725 2.253418 31.67229 4.820303 7.524961       5.321017 0.04 
1 1 1 11  16 20 f 47.49577 1.755762  317.7364       23.25858 19.12058      61.6   344.0848       29.09247 271.0663       38.71879 49.33842 2.115411 43.43896 3.213045 5.899460       3.846897 0.04 
1 1 1 11  16 21 o 29.19692 2.142922  121.2354       17.35874 32.70478      165.7  131.4937       20.23371 92.63474       33.78524 30.34501 2.406276 24.48843 5.103776 5.856571       5.642578 0.04 
1 1 1 11  16 22 o 13.17270 3.509269  26.11294       13.14659 15.21289      -125.2 32.04576       15.20746 8.565210       26.15390 14.54261 3.726317 11.74794 4.868410 2.794670       6.130812 0.01 
1 1 1 11  16 23 o 21.05347 2.937207  65.15379       16.80737 6.408877      -40.3  63.84194       23.20258 66.60211       24.37950 20.34193 4.220995 20.73369 4.347717 -0.3917599     6.059657 0.01 
1 1 1 11  16 24 o 14.92161 4.366241  34.71224       19.35602 22.09505      -147.5 0.000000       0.000000 34.71224       19.35602 ?        ?        14.92161 4.366241 ?              ?        0.02 
1 1 1 11  16 25 o 20.70828 3.411856  64.84027       19.05306 3.967243      120.4  82.21345       25.80545 44.01905       28.25043 22.97989 4.172971 16.49871 5.356744 6.481180       6.790316 0.00 
1 1 1 11  16 26 o 26.75887 2.883744  105.7253       21.21932 26.78440      101.2  100.7568       28.08897 112.3297       32.38472 25.45553 4.087855 26.62210 4.515152 -1.166571      6.090744 0.03 
1 1 1 11  17 0  o 112.2479 1.579793  1761.310       49.54382 22.90464      -102.1 1776.537       70.64413 1746.572       69.50093 112.6927 2.243723 111.7395 2.226246 0.9532623      3.160769 0.09 
1 1 1 11  17 1  o 112.7594 1.584771  1777.419       49.92638 35.92066      -132.7 1707.055       68.89347 1855.244       72.45417 110.4670 2.232209 115.1606 2.251898 -4.693596      3.170773 0.14 
1 1 1 11  17 2  o 53.27726 1.350982  396.9793       20.09333 64.00036      92.7   420.9002       28.79669 374.2821       28.05052 54.83101 1.882566 51.69757 1.945519 3.133434       2.707231 0.12 
1 1 1 11  17 3  o 48.68818 2.002500  332.0924       27.18184 37.49474      -139.5 391.6836       34.22634 230.3122       44.73024 52.85962 2.323205 40.31269 4.025203 12.54693       4.647531 0.06 
1 1 1 11  17 4  o 85.57450 2.034735  1024.223       48.64778 47.23444      79.4   1024.223       48.64778 0.000000       0.000000 85.57450 2.034735 ?        ?        ?              ?        0.14 
1 1 1 11  17 5  f 108.8289 1.591539  1655.768       48.39185 83.30310      -65.4  1648.356       67.55470 1663.579       69.35358 108.5455 2.227578 109.0420 2.276483 -0.4964523     3.185039 0.28 
1 1 1 11  17 6  o 114.2431 1.641877  1824.758       52.40607 7.936363      108.2  1803.393       72.55843 1848.058       75.77276 113.5276 2.287576 114.9189 2.359993 -1.391273      3.286727 0.03 
1 1 1 11  17 8  o 124.3944 1.954612  2164.480       67.93168 68.29823      13.0   2163.906       83.28358 2165.623       117.4229 124.3367 2.397447 124.2185 3.386579 0.1182632      4.149298 0.24 
1 1 1 11  17 9  o 53.39122 2.358922  399.8155       35.10111 25.49671      163.0  0.000000       0.000000 399.8155       35.10111 ?        ?        53.39122 2.358922 ?              ?        0.04 
1 1 1 11  17 10 o 66.75410 1.524296  623.0878       28.42878 66.10549      -134.4 610.0857       36.91335 642.0421       44.56872 66.00087 2.004133 67.67606 2.360749 -1.675186      3.096721 0.12 
1 1 1 11  17 11 o 56.58155 1.595503  448.0911       25.19704 70.09818      -16.2  477.1589       32.67105 405.4215       39.58370 58.35755 2.006790 53.72388 2.645304 4.633667       3.320368 0.11 
1 1 1 11  17 12 o 110.4409 1.700311  1706.385       52.46492 26.41101      -135.7 1712.818       71.29653 1698.787       77.48202 110.5807 2.307695 110.0984 2.518889 0.4822388      3.416176 0.09 
1 1 1 11  17 13 o 20.99689 2.587751  62.75741       14.85976 44.15081      150.5  63.97981       16.71733 58.15566       32.43549 21.15313 2.905336 19.93761 5.595649 1.215519       6.304939 0.03 
1 1 1 11  17 14 o 97.98088 1.896103  1344.668       51.90560 17.73518      60.1   1481.943       83.17192 1257.097       66.42950 102.6379 2.903318 94.60863 2.515387 8.029305       3.841409 0.05 
1 1 1 11  17 15 f 63.77337 1.626751  569.9246       28.96120 24.73379      -113.1 581.3391       36.88623 551.5781       46.76390 64.34983 2.054295 62.56956 2.681297 1.780270       3.377793 0.06 
1 1 1 11  17 16 o 78.08098 2.056742  856.3719       44.82884 15.99744      151.2  790.0511       73.10700 896.3357       56.75027 74.59830 3.517581 79.76662 2.549730 -5.168327      4.344479 0.05 
1 1 1 11  17 17 f 34.07294 1.960668  163.5641       18.58603 23.53679      65.2   175.4833       22.24744 136.0246       33.81699 35.24702 2.271248 30.61518 4.053018 4.631836       4.646022 0.03 
1 1 1 11  17 18 o 14.88819 3.476645  32.82132       14.19804 22.53043      46.4   19.86975       16.13753 77.19637       29.87070 12.09041 4.054073 22.66295 4.863182 -10.57254      6.331354 0.01 
1 1 1 11  17 19 o 20.83148 2.752807  62.59935       15.62986 16.17505      -62.4  57.56546       17.29026 85.09712       36.55272 19.84459 3.229465 23.46938 5.643999 -3.624786      6.502628 0.01 
1 1 1 11  17 20 o 9.259414 3.651678  7.466387       13.91479 26.68504      145.0  7.466387       13.91479 0.000000       0.000000 9.259414 3.651678 ?        ?        ?              ?        0.01 
1 1 1 11  17 21 o 16.38476 3.197948  39.93731       14.11373 28.08253      -8.4   43.56326       16.21081 28.57947       28.69073 17.03902 3.521723 14.65799 5.366232 2.381033       6.418643 0.02 
1 1 1 11  17 22 o 32.84911 2.532878  155.2927       23.06662 13.37281      156.7  171.8366       27.34574 114.4877       42.94651 34.42473 2.869272 26.47348 5.951461 7.951256       6.607013 0.02 
1 1 1 11  17 23 o 18.42106 4.495119  53.54449       22.92740 21.18422      -145.4 0.000000       0.000000 53.54449       22.92740 ?        ?        18.42106 4.495119 ?              ?        0.02 
1 1 1 11  17 24 o 6.324414 3.023169  -18.81273      15.05562 4.594825      -101.5 -17.90171      19.31323 -20.22394      24.03743 7.559699 3.557386 8.504098 3.991372 -0.9443989     5.346592 0.00 
1 1 1 11  17 25 o 34.89118 3.693585  184.6317       35.45990 11.02129      146.7  0.000000       0.000000 184.6317       35.45990 ?        ?        34.89118 3.693585 ?              ?        0.02 
1 1 1 11  17 26 o 14.01587 4.301310  31.00885       18.45185 3.893847      -98.4  31.12844       24.17556 30.84198       28.55835 14.20313 4.956462 14.40702 5.339995 -0.2038927     7.285744 0.00 
1 1 1 11  18 0  o 162.1073 1.969698  3675.500       89.20992 40.60945      -65.0  3685.354       126.5092 3665.752       125.8174 162.2247 2.791220 161.7938 2.783350 0.4308929      3.941821 0.24 
1 1 1 11  18 1  o 39.36166 1.409551  216.8473       15.47616 47.20427      76.7   237.7952       22.25572 197.2337       21.53525 41.18847 1.939441 37.49350 2.063771 3.694977       2.832063 0.07 
1 1 1 11  18 2  o 184.2687 2.523292  4752.926       129.9062 23.33084      -34.5  4647.438       154.8580 5003.466       238.6547 182.1289 3.043295 188.6410 4.528173 -6.512131      5.455822 0.16 
1 1 1 11  18 3  o 155.3752 1.927406  3376.477       83.66920 65.86296      -26.8  3413.319       119.2134 3340.713       117.4584 156.1262 2.732992 154.4583 2.721836 1.667938       3.857154 0.33 
1 1 1 11  18 4  o 121.3852 1.903159  2060.768       64.54337 45.83557      176.8  2047.220       107.1654 2068.479       80.85239 120.8158 3.177584 121.5713 2.380406 -0.7554626     3.970311 0.18 
1 1 1 11  18 5  o 136.6161 1.805496  2610.148       68.91428 64.42410      133.7  2626.207       97.54683 2594.147       97.37240 136.9605 2.549217 136.1207 2.560360 0.8398743      3.613025 0.27 
1 1 1 11  18 6  o 124.4300 2.025283  2166.017       70.40791 48.65160      32.1   2356.594       131.5042 2089.433       83.36284 129.5291 3.637403 122.1701 2.442286 7.358978       4.381263 0.19 
1 1 1 11  18 7  f 129.9143 1.763582  2360.457       64.01228 21.27637      173.1  2296.536       87.54048 2433.910       93.84173 128.0749 2.446437 131.8375 2.547687 -3.762604      3.532105 0.08 
1 1 1 11  18 8  o 134.2008 1.806869  2519.161       67.74742 72.17737      94.0   2523.026       94.20909 2515.022       97.49398 134.2224 2.512216 133.9968 2.604189 0.2256012      3.618430 0.28 
1 1 1 11  18 9  o 101.1435 1.801875  1431.103       50.91822 58.25710      -128.4 1463.024       62.89994 1370.415       86.72779 102.2296 2.202230 98.78329 3.146431 3.446312       3.840553 0.17 
1 1 1 11  18 10 o 68.44421 1.563539  655.1678       29.89896 67.55048      -45.0  676.5756       39.44572 626.2602       45.83755 69.49630 2.033737 66.81587 2.459647 2.680428       3.191544 0.13 
1 1 1 11  18 11 o 66.05272 1.788281  610.9612       32.97141 35.13148      153.2  597.5165       36.99617 662.8638       72.69019 65.29842 2.030352 68.51779 3.812213 -3.219376      4.319178 0.07 
1 1 1 11  18 12 o 71.39073 1.597282  713.0889       31.85916 24.57237      88.6   738.4495       41.63710 677.2697       49.48329 72.58310 2.055283 69.44373 2.554792 3.139366       3.278895 0.05 
1 1 1 11  18 13 o 23.86124 2.322881  80.60336       15.28991 45.66570      151.3  78.29697       17.35576 88.59840       32.31370 23.45903 2.697040 24.55213 4.882645 -1.093100      5.578014 0.04 
1 1 1 11  18 14 o 40.87569 1.775233  234.5335       20.22528 20.55623      -65.6  237.8998       24.26531 226.8724       36.60613 41.12685 2.118928 39.96226 3.308251 1.164589       3.928661 0.03 
1 1 1 11  18 15 o 14.69005 4.868067  29.63326       23.28119 31.57817      -40.0  25.15101       34.66490 33.31624       31.42252 15.35600 5.842241 16.03809 5.646664 -0.6820955     8.125059 0.02 
1 1 1 11  18 16 o 99.26772 2.906912  1393.523       80.53465 13.11011      9.2    1393.523       80.53465 0.000000       0.000000 99.26772 2.906912 ?        ?        ?              ?        0.06 
1 1 1 11  18 17 o 54.64017 1.663523  419.3414       25.36562 29.27334      -141.8 465.9145       32.57814 347.6392       40.42265 57.52219 2.030307 49.45287 2.938905 8.069324       3.572017 0.07 
1 1 1 11  18 18 o 28.11500 2.091571  112.0105       16.31169 2.704502      -45.2  116.9231       19.01395 98.31800       31.74407 28.66607 2.395964 25.63617 4.601053 3.029898       5.187517 0.00 
1 1 1 11  18 19 o 11.06862 3.599506  17.22100       12.75301 20.85423      -132.6 16.25972       13.30021 28.18747       44.92289 10.91314 3.680601 16.42632 6.534724 -5.513185      7.499963 0.01 
1 1 1 11  18 20 o 15.12541 3.388484  34.31847       13.96331 10.45987      -174.4 35.33817       15.11083 28.35934       36.52937 15.30946 3.594613 15.41976 5.963841 -0.1103010     6.963379 0.01 
1 1 1 11  18 21 o 12.82983 3.609479  24.80659       13.47909 34.59439      48.6   24.65640       14.63328 25.64754       34.62706 12.82232 3.808161 14.77057 5.779915 -1.948255      6.921669 0.02 
1 1 1 11  18 22 o 16.06585 4.978013  40.64212       24.64347 23.21433      138.8  0.000000       0.000000 40.64212       24.64347 ?        ?        16.06585 4.978013 ?              ?        0.02 
1 1 1 11  18 23 o 21.36908 2.702070  67.04197       15.77214 22.36549      -105.5 93.44260       23.57281 45.64394       21.22224 24.92266 3.480132 16.94847 4.432288 7.974190       5.635290 0.03 
1 1 1 11  18 24 o 34.22987 2.391843  169.6385       22.73042 13.06705      70.2   211.4060       30.77879 119.5294       33.71248 37.90810 2.928785 27.46284 4.553133 10.44526       5.413760 0.02 
1 1 1 11  18 25 o 7.446521 3.405846  -8.408257      15.87890 2.371139      -47.8  -23.08851      19.80420 18.01821       26.57113 7.262196 3.470314 12.52364 5.011193 -5.261444      6.095501 0.00 
1 1 1 11  19 0  o 27.92055 2.039377  109.6402       15.79889 26.24544      -38.0  108.3249       17.71422 114.7551       34.93174 27.72511 2.307758 28.20123 4.591239 -0.4761295     5.138601 0.03 
1 1 1 11  19 1  o 66.71744 1.360544  622.2225       25.36079 39.79208      -98.0  636.4512       36.12974 608.4026       35.60712 67.42673 1.919837 65.92186 1.935384 1.504875       2.726074 0.10 
1 1 1 11  19 2  o 63.37822 1.386949  561.5153       24.55904 48.07160      36.6   574.4673       34.80928 548.6782       34.65470 64.05401 1.947343 62.59562 1.984066 1.458389       2.780048 0.11 
1 1 1 11  19 3  o 83.39358 1.449746  972.2553       33.77810 24.44505      -131.5 979.4933       47.50117 964.8515       48.04232 83.67238 2.031942 83.04224 2.070685 0.6301422      2.901125 0.07 
1 1 1 11  19 4  o 119.4752 1.659802  1996.120       55.40450 48.43464      115.4  1951.191       76.67921 2045.201       80.14312 118.0642 2.324603 120.8697 2.373219 -2.805588      3.322039 0.19 
1 1 1 11  19 5  o 100.2836 1.853330  1406.766       51.92704 63.51479      108.1  1401.162       92.31867 1409.359       62.80381 99.88306 3.312746 100.3451 2.240160 -0.4620438     3.999075 0.21 
1 1 1 11  19 6  o 84.96465 1.689186  1009.636       40.09836 38.29618      3.5    962.4989       62.21187 1043.135       52.44589 82.83986 2.691534 86.30215 2.176837 -3.462288      3.461643 0.11 
1 1 1 11  19 7  o 58.56090 1.497054  479.8488       24.47371 54.26237      126.8  507.9671       33.36233 447.0879       36.01139 60.21696 1.985734 56.46204 2.287561 3.754917       3.029204 0.10 
1 1 1 11  19 8  o 8.758621 3.405340  6.647236       11.95749 167.1971      -96.0  13.23723       14.32985 -8.461816      21.69791 10.58386 3.804079 9.293650 4.138885 1.290214       5.621511 0.04 
1 1 1 11  19 9  f 103.4361 1.632123  1496.599       47.16674 72.70947      25.2   1491.781       64.25457 1502.228       69.45640 103.2100 2.228289 103.5500 2.400774 -0.3400345     3.275513 0.22 
1 1 1 11  19 10 o 109.6633 1.966245  1683.649       60.24343 82.48600      97.3   1699.302       70.92929 1643.123       114.1324 110.1269 2.305269 107.9514 3.790045 2.175514       4.436069 0.29 
1 1 1 11  19 11 o 93.70277 1.787413  1229.088       46.79379 93.61325      -129.9 1269.321       57.50415 1150.224       80.50954 95.17852 2.162467 90.38732 3.193095 4.791199       3.856438 0.27 
1 1 1 11  19 12 o 73.70123 1.593991  760.3062       32.82248 40.93039      104.3  785.0062       43.17495 726.4844       50.52215 74.81020 2.067649 71.89369 2.519137 2.916504       3.259022 0.10 
1 1 1 11  19 13 o 42.25478 1.727137  250.5493       20.34684 29.63179      28.7   246.6177       24.55880 259.1550       36.33390 41.87531 2.105884 42.77301 3.060632 -0.8977051     3.715133 0.05 
1 1 1 11  19 14 o 25.61226 2.326415  92.95905       16.46593 10.46630      -139.7 94.65274       19.28624 88.40488       31.62529 25.78043 2.718485 24.43429 4.803905 1.346144       5.519753 0.01 
1 1 1 11  19 15 o 29.72004 2.017154  124.6441       16.65015 16.14129      -61.3  120.7195       19.13087 136.9015       33.80941 29.19051 2.366018 30.71643 4.037283 -1.525913      4.679497 0.02 
1 1 1 11  19 16 o 71.90200 1.612850  725.2999       32.40007 5.734955      47.3   780.3563       42.69436 650.5355       49.75243 74.45470 2.054390 67.80656 2.631218 6.648132       3.338237 0.02 
1 1 1 11  19 17 o 33.10357 2.097247  155.0477       19.29731 8.344036      43.6   175.4078       23.97124 117.5573       32.52819 35.13844 2.457214 28.21632 4.258653 6.922113       4.916708 0.01 
1 1 1 11  19 18 o 59.12624 1.851153  493.0058       30.54204 20.08109      -94.4  540.7156       34.58715 324.0795       65.08183 61.87432 2.003394 46.45991 5.097450 15.41441       5.477005 0.06 
1 1 1 11  19 19 o 48.47582 1.679719  331.5210       22.71517 22.82625      19.7   347.4857       27.83162 299.6693       39.31186 49.52470 2.015646 45.54399 3.108079 3.980709       3.704455 0.06 
1 1 1 11  19 20 o 10.10522 3.418336  14.05326       11.47244 24.18105      85.2   14.79438       12.86772 11.18106       25.33172 10.46011 3.618008 11.87750 4.842302 -1.417396      6.044656 0.01 
1 1 1 11  19 21 o 14.45459 5.012881  30.81635       24.70938 10.50240      -109.9 0.000000       0.000000 30.81635       24.70938 ?        ?        14.45459 5.012881 ?              ?        0.01 
1 1 1 11  19 22 o 43.37286 2.134649  269.3603       25.78809 7.815299      65.8   316.6316       34.57214 210.0692       38.71885 46.72518 2.659263 37.33545 3.763140 9.389732       4.607918 0.02 
1 1 1 11  19 23 o 31.38545 3.173751  146.6283       27.44791 9.893675      -84.5  146.6283       27.44791 0.000000       0.000000 31.38545 3.173751 ?        ?        ?              ?        0.02 
1 1 1 11  19 24 o 23.00714 3.046920  79.26002       19.10448 14.01897      92.3   109.9235       25.14052 37.35413       29.39011 26.93250 3.417951 15.30457 5.454013 11.62792       6.436509 0.02 
1 1 1 11  19 25 o 17.80578 3.769496  49.77991       18.16723 8.843042      179.5  56.47042       23.09511 38.92009       29.42399 18.60920 4.493317 15.46707 5.462536 3.142134       7.073132 0.01 
1 1 1 11  20 0  f 74.23041 1.405145  770.3596       29.14163 21.06079      -26.2  758.9190       41.17235 781.8449       41.25275 73.61948 2.003577 74.72624 1.977657 -1.106758      2.815217 0.06 
1 1 1 11  20 1  o 70.36820 1.549596  692.4058       30.46532 67.38505      70.6   681.8282       38.45895 710.2249       49.91663 69.77948 1.974676 71.16682 2.514432 -1.387337      3.197141 0.17 
1 1 1 11  20 2  o 81.48965 2.032980  929.2487       46.28566 70.24609      -138.6 0.000000       0.000000 929.2487       46.28566 ?        ?        81.48965 2.032980 ?              ?        0.21 
1 1 1 11  20 3  f 73.07326 1.718775  746.8624       35.09040 44.44594      -72.8  740.5894       65.65804 749.3705       41.51702 72.57792 3.246183 73.14950 2.033413 -0.5715790     3.830466 0.12 
1 1 1 11  20 4  o 83.32376 2.103758  972.3754       48.93596 90.78145      99.1   0.000000       0.000000 972.3754       48.93596 ?        ?        83.32376 2.103758 ?              ?        0.26 
1 1 1 11  20 5  o 131.7028 1.767483  2426.560       65.03711 88.39158      -67.7  2432.952       91.29615 2419.974       92.67200 131.7852 2.479562 131.4266 2.523796 0.3585815      3.538047 0.37 
1 1 1 11  20 6  o 167.1095 2.056061  3909.110       95.99484 42.36279      -125.8 3995.291       137.0718 3826.157       134.4797 168.7681 2.907013 165.1555 2.914426 3.612610       4.116382 0.23 
1 1 1 11  20 7  o 54.77982 1.692489  420.2241       25.87235 26.18513      -151.2 407.7252       37.51873 431.5565       35.72519 53.87999 2.499162 55.45657 2.310806 -1.576572      3.403768 0.05 
1 1 1 11  20 8  o 122.3516 2.319851  2097.400       79.30139 91.25106      -5.5   2089.234       109.4576 2106.421       115.0495 121.9061 3.216541 122.3696 3.368322 -0.4634552     4.657438 0.35 
1 1 1 11  20 9  o 108.3842 1.952073  1644.880       59.11165 91.67973      93.9   1658.299       69.22378 1608.748       113.5883 108.7793 2.277709 106.7685 3.813977 2.010834       4.442340 0.33 
1 1 1 11  20 10 o 82.84930 1.590573  960.5665       36.81741 54.34065      -136.6 992.4494       49.79873 922.1297       54.67800 84.12878 2.120358 81.04536 2.417460 3.083427       3.215592 0.15 
1 1 1 11  20 11 o 71.76764 1.563753  720.9769       31.35506 20.10103      39.7   745.9422       41.71660 688.5594       47.53681 72.91797 2.049720 69.99281 2.434600 2.925163       3.182551 0.05 
1 1 1 11  20 12 o 83.18990 1.769248  969.8337       41.12161 65.17389      -46.2  950.6437       48.93182 1015.971       75.87177 82.27709 2.130429 84.78066 3.208908 -2.503571      3.851729 0.22 
1 1 1 11  20 13 o 43.99840 1.748078  271.8578       21.44585 12.48037      -144.2 305.3834       26.38753 206.6264       36.80774 46.59499 2.031861 38.02281 3.504242 8.572186       4.050700 0.02 
1 1 1 11  20 14 o 52.01651 1.664699  379.8521       24.16174 30.88256      -87.9  417.8138       30.64202 317.4500       39.28653 54.49479 2.016048 47.27915 2.989459 7.215641       3.605734 0.07 
1 1 1 11  20 15 o 39.44559 1.794206  218.9809       19.72164 15.32907      -152.7 241.1986       23.83767 170.7833       35.10970 41.35294 2.069804 34.38254 3.713784 6.970402       4.251621 0.03 
1 1 1 11  20 16 o 60.34108 1.634555  511.7627       27.53109 4.741210      138.2  573.6008       35.76827 421.8698       43.12532 63.78703 2.009541 54.43781 2.845320 9.349228       3.483403 0.01 
1 1 1 11  20 17 o 42.44991 1.893865  254.4628       22.40484 19.20089      118.7  259.2285       24.09429 224.0102       60.90611 42.81491 2.019922 38.09238 5.914587 4.722523       6.249994 0.04 
1 1 1 11  20 18 o 40.75007 1.778096  234.6686       20.19518 26.41365      69.0   255.4789       23.92801 183.1377       37.65318 42.45103 2.023296 35.21006 3.892491 7.240971       4.386936 0.06 
1 1 1 11  20 19 o 26.32520 2.360800  99.49261       17.17951 11.27903      146.6  104.4044       20.82178 89.01914       30.40487 26.82174 2.820732 23.96842 4.708435 2.853319       5.488706 0.02 
1 1 1 11  20 20 o 16.32598 4.189974  41.48433       19.20623 11.45167      132.4  43.77078       27.94470 39.43732       26.44104 16.64953 5.320641 15.92329 5.183270 0.7262421      7.428022 0.01 
1 1 1 11  20 21 o 25.47580 2.417217  94.08519       16.99914 24.09133      -36.4  137.0415       23.53557 47.23473       24.57922 30.61908 2.781521 17.10253 4.895360 13.51655       5.630400 0.03 
1 1 1 11  20 22 o 15.44301 3.419273  36.71828       14.36309 8.145432      -95.2  42.33849       20.10470 30.85957       20.52685 16.26798 4.342333 14.05770 4.566288 2.210279       6.301337 0.01 
1 1 1 11  20 23 o 16.26099 3.772231  41.54808       16.80534 16.22186      103.6  44.85932       20.83764 35.38711       28.42348 16.64275 4.410933 14.98557 5.360980 1.657175       6.942365 0.01 
1 1 1 11  20 24 o 12.10064 4.043360  22.26942       16.05409 12.37227      -53.2  4.019960       19.32560 62.90618       28.83817 9.616337 4.096009 19.17279 5.236701 -9.556456      6.648333 0.01 
1 1 1 11  21 0  o 47.80450 1.197931  319.6581       15.98708 40.65609      137.9  355.2202       28.14411 302.7166       19.42540 50.33882 2.005134 46.50214 1.497106 3.836678       2.502377 0.08 
1 1 1 11  21 1  o 37.92973 1.522184  201.5198       16.09810 23.23272      -153.1 200.7018       23.00358 202.3048       22.53593 37.79795 2.187640 37.95423 2.133816 -0.1562805     3.055968 0.03 
1 1 1 11  21 2  o 182.6199 3.067817  4680.305       156.5267 53.62000      -40.6  4848.779       233.6929 4543.224       210.7976 185.3837 4.511940 179.5652 4.201774 5.818497       6.165428 0.35 
1 1 1 11  21 3  o 104.8454 2.220575  1539.409       65.04676 24.04480      111.2  1539.409       65.04676 0.000000       0.000000 104.8454 2.220575 ?        ?        ?              ?        0.09 
1 1 1 11  21 4  o 88.79012 2.164485  1104.023       53.69452 77.17489      28.2   0.000000       0.000000 1104.023       53.69452 ?        ?        88.79012 2.164485 ?              ?        0.24 
1 1 1 11  21 5  o 91.57751 1.720486  1173.471       44.02007 78.79916      -59.9  1143.158       69.51637 1193.762       56.87634 90.22871 2.760850 92.31716 2.205151 -2.088455      3.533409 0.25 
1 1 1 11  21 6  o 36.36814 1.743806  185.5113       17.66700 29.54155      -166.9 207.0965       23.66302 158.3248       26.55638 38.38581 2.215839 33.46579 2.867874 4.920025       3.624175 0.04 
1 1 1 11  21 7  o 127.8497 2.089580  2289.566       74.63966 64.26315      -11.1  2350.445       89.48296 2150.345       135.3195 129.4682 2.473809 123.4198 3.929331 6.048462       4.643208 0.29 
1 1 1 11  21 8  o 58.33064 1.562339  476.4437       25.43851 66.90804      113.0  507.5869       34.03979 437.0502       38.28402 60.16001 2.028101 55.76412 2.463343 4.395889       3.190807 0.15 
1 1 1 11  21 9  o 53.09912 1.762363  395.2539       26.10907 44.50113      179.2  415.9370       37.36897 375.5278       36.49416 54.38280 2.465869 51.65765 2.536342 2.725159       3.537448 0.09 
1 1 1 11  21 10 o 89.65032 1.593568  1125.362       39.91475 43.91567      -50.3  1100.519       52.96512 1158.016       60.72270 88.57276 2.140321 90.77803 2.396291 -2.205269      3.212971 0.15 
1 1 1 11  21 11 o 32.18740 2.782623  147.0188       24.77816 58.21025      109.7  146.0554       41.45773 147.5543       30.90549 31.59236 4.851786 32.10183 3.502593 -0.5094681     5.983977 0.08 
1 1 1 11  21 12 o 21.01500 2.530706  63.07936       14.56001 15.28297      -122.6 60.21003       17.04235 70.83332       28.01566 20.41534 3.083926 21.80561 4.734549 -1.390272      5.650358 0.02 
1 1 1 11  21 13 o 42.31879 1.704778  251.6724       20.11510 11.89787      -59.2  269.7719       24.89319 217.6187       34.14515 43.76115 2.041643 39.05613 3.156029 4.705013       3.758833 0.02 
1 1 1 11  21 14 o 38.50933 1.886900  208.9494       20.23958 5.088125      144.0  218.7583       22.92332 174.2619       43.10757 39.36702 2.091683 34.41678 4.597965 4.950233       5.051378 0.01 
1 1 1 11  21 15 f 69.98763 1.595208  687.9017       31.19245 23.68973      42.2   763.7823       41.22786 586.3156       47.70266 73.60691 2.006627 64.25817 2.662842 9.348740       3.334259 0.08 
1 1 1 11  21 16 o 31.76956 2.089086  143.1463       18.44004 16.38856      91.4   150.5847       19.52985 82.02248       55.98414 32.57170 2.158261 22.69286 7.549861 9.878839       7.852293 0.03 
1 1 1 11  21 17 o 28.03112 2.048080  111.7660       15.92908 22.38453      -22.4  110.5675       17.94351 116.2231       34.60180 27.80646 2.331111 27.62640 4.647781 0.1800632      5.199610 0.04 
1 1 1 11  21 18 o 14.98987 3.253615  33.76027       13.23434 3.554111      -142.5 30.85399       14.69132 46.27102       30.48131 14.24951 3.668453 17.23354 5.561709 -2.984037      6.662594 0.00 
1 1 1 11  21 19 o 13.72318 4.415388  28.37972       19.22088 14.14252      -157.6 51.86800       29.46892 10.98895       25.35701 17.93846 5.422030 11.76556 4.826275 6.172899       7.258881 0.01 
1 1 1 11  21 20 f 35.79874 2.060465  183.4289       20.52131 13.61426      -56.1  264.3052       28.96756 101.9473       29.07578 42.79903 2.432534 25.64765 4.203094 17.15138       4.856256 0.03 
1 1 1 11  21 21 o 19.10612 2.898817  54.42858       14.98887 15.64903      -82.0  87.77073       20.78108 18.27356       21.63992 24.23116 3.143636 12.03668 4.607044 12.19448       5.577392 0.02 
1 1 1 11  21 22 o 16.58864 3.464812  42.62427       15.53955 22.99446      29.9   48.75515       18.88129 29.75344       27.35731 17.54421 3.947719 14.10099 5.226513 3.443220       6.549880 0.02 
1 1 1 11  21 23 o 20.25665 3.197450  62.50740       17.49634 18.32789      -173.9 69.36103       21.63083 49.53814       29.75571 21.00738 3.826380 16.93096 5.497644 4.076416       6.698155 0.02 
1 1 1 11  22 0  o 32.75182 1.472397  150.3353       13.43877 62.40867      -148.5 240.0518       44.13839 141.1687       14.10861 41.09800 3.890324 31.72612 1.596817 9.371883       4.205288 0.08 
1 1 1 11  22 1  o 46.73832 1.240472  305.6460       16.18403 64.07542      -59.1  296.7852       28.22809 309.9848       19.75291 45.97560 2.203992 47.05162 1.504542 -1.076019      2.668563 0.12 
1 1 1 11  22 2  o 96.58158 1.540534  1304.910       41.56964 57.38787      135.9  1385.872       60.66747 1233.256       57.07369 99.46216 2.183168 93.82669 2.177202 5.635468       3.083250 0.22 
1 1 1 11  22 3  f 76.68799 1.475150  822.6470       31.60636 55.85516      -42.6  880.7843       45.61420 768.9562       43.83514 79.27479 2.061213 74.06061 2.120663 5.214180       2.957332 0.16 
1 1 1 11  22 4  f 85.20817 1.652795  1015.973       39.34695 25.07524      -64.7  1024.651       49.85948 1001.648       64.06295 85.52810 2.086547 84.43979 2.719040 1.088310       3.427368 0.08 
1 1 1 11  22 5  o 57.07053 1.465889  455.9340       23.35416 45.38215      167.4  443.3999       31.60641 471.0070       34.65992 56.22805 2.015182 57.93942 2.144830 -1.711369      2.943000 0.10 
1 1 1 11  22 6  o 102.2127 1.906880  1463.262       54.45517 20.64061      37.5   1493.672       63.74174 1381.109       104.7689 103.2232 2.210221 98.84981 3.800629 4.373428       4.396573 0.09 
1 1 1 11  22 7  o 45.68876 1.588279  292.5353       20.24351 13.13314      -16.6  301.2917       26.70643 280.7095       31.03629 46.31782 2.068972 44.64901 2.497941 1.668812       3.243510 0.02 
1 1 1 11  22 8  o 53.57635 1.568269  402.1998       23.44968 43.89178      177.9  426.9808       31.04863 369.2952       35.77760 55.14983 2.018463 51.21289 2.508095 3.936939       3.219430 0.10 
1 1 1 11  22 9  o 55.02103 1.544564  424.2726       23.72005 45.80391      -73.8  436.4455       30.90102 406.8111       37.00981 55.74681 1.987180 53.73944 2.471595 2.007366       3.171383 0.11 
1 1 1 11  22 10 o 53.95505 2.047001  409.3365       30.80155 32.44095      94.6   389.2009       51.69123 420.4222       38.35443 52.26366 3.561301 54.59070 2.521510 -2.327045      4.363585 0.09 
1 1 1 11  22 11 o 14.55540 3.553155  31.30016       14.32112 19.14312      -3.3   26.90795       17.28749 40.90753       25.56777 13.66591 4.157497 16.71807 5.049812 -3.052161      6.541054 0.01 
1 1 1 11  22 12 o 53.77585 1.602315  406.0132       24.04702 41.82022      -114.7 433.4822       30.74026 362.6971       38.60209 55.49306 1.985906 50.57533 2.742133 4.917732       3.385723 0.12 
1 1 1 11  22 13 o 75.34427 1.591383  796.7781       33.49929 38.13415      76.8   845.1134       44.28991 732.1577       51.21032 77.44945 2.048600 71.91414 2.552830 5.535309       3.273179 0.16 
1 1 1 11  22 14 o 34.93073 1.841941  172.1873       17.91252 16.78511      -162.6 186.6067       21.40781 138.5238       32.70984 36.30981 2.119482 30.76227 3.892856 5.547541       4.432441 0.03 
1 1 1 11  22 15 f 41.16523 1.833734  239.2896       21.03712 14.44637      -51.0  247.5601       23.77841 209.4963       45.13123 41.81878 2.041337 37.56887 4.381876 4.249912       4.834035 0.03 
1 1 1 11  22 16 o 12.36713 3.490437  22.82862       12.58382 26.23911      -164.3 15.04840       13.20524 99.70647       41.50981 10.58946 3.665031 24.86135 6.037139 -14.27189      7.062542 0.02 
1 1 1 11  22 17 o 31.82653 1.988086  144.1517       17.58980 17.91760      65.1   153.4147       20.26090 115.8044       35.44360 32.76160 2.226751 27.30887 4.821640 5.452723       5.310991 0.04 
1 1 1 11  22 18 o 35.63958 1.805115  180.4007       17.91562 30.23159      -52.2  203.8851       21.76021 130.9849       31.56507 37.79867 2.068398 29.43583 3.936741 8.362846       4.447043 0.07 
1 1 1 11  22 19 o 8.387731 3.323950  6.362834       11.58041 11.90763      -169.4 8.265173       13.14362 -0.2380254     24.48336 9.091348 3.559983 10.28180 4.494577 -1.190450      5.733646 0.01 
1 1 1 11  22 20 o 37.26526 1.923966  198.6588       19.96363 19.02731      22.3   294.6698       30.37059 125.6100       26.49104 45.10900 2.418633 28.90912 3.341269 16.19988       4.124787 0.04 
1 1 1 11  22 21 o 37.33418 2.156408  201.2294       22.39733 3.956366      -102.3 258.3851       29.16262 119.0328       34.97224 42.09785 2.490582 26.97429 4.817254 15.12356       5.423000 0.01 
1 1 1 11  22 22 o 37.52665 2.142212  203.6721       22.36686 4.386233      140.2  215.7984       28.59950 184.5744       35.89100 38.25874 2.692773 34.50676 3.784846 3.751987       4.645007 0.01 
1 1 1 11  22 23 o 10.83278 3.835961  16.92763       14.51761 13.84541      35.6   19.32637       17.15365 10.87204       27.25482 11.53943 4.160195 11.58972 4.897279 -0.5028915E-01 6.425774 0.01 
1 1 1 11  23 0  o 72.77580 1.257730  740.6813       25.57321 33.11432      43.8   968.4295       49.14883 656.1313       29.94626 83.10530 2.118497 68.47563 1.565293 14.62967       2.634041 0.10 
1 1 1 11  23 1  o 3.935096 1.859051  -6.250272      5.369416 56.17672      -160.2 24.10067       22.42904 -8.095441      5.530223 13.73683 4.775296 3.775852 1.812174 9.960978       5.107585 0.01 
1 1 1 11  23 2  o 81.63000 1.291765  931.9504       29.46078 21.84472      134.5  1079.676       52.03575 862.2591       35.74068 87.77398 2.121901 78.49117 1.629788 9.282806       2.675570 0.08 
1 1 1 11  23 3  o 78.89088 1.363529  870.6309       30.05398 31.36613      -42.7  858.9117       45.63464 879.6070       39.93820 78.25783 2.089030 79.25553 1.803633 -0.9977036     2.759916 0.11 
1 1 1 11  23 4  o 44.03233 1.527727  271.6708       18.76592 16.88336      -46.6  277.4961       26.07449 265.4111       27.02930 44.44244 2.105932 43.44595 2.234271 0.9964905      3.070328 0.03 
1 1 1 11  23 5  o 96.85223 1.911744  1314.422       51.73092 48.39766      178.5  1372.327       59.94285 1145.450       102.3975 98.91897 2.168937 89.83192 4.090618 9.087051       4.630059 0.20 
1 1 1 11  23 6  o 51.67677 1.623360  374.3314       23.40895 30.60462      -15.9  380.6401       29.50321 363.6107       38.46036 52.06077 2.032277 50.77315 2.721183 1.287617       3.396320 0.07 
1 1 1 11  23 7  f 30.65191 1.812549  132.1557       15.45308 32.85760      -157.6 124.6136       19.67931 144.2859       24.95711 29.68357 2.393189 31.88239 2.831180 -2.198820      3.707146 0.05 
1 1 1 11  23 8  o 45.28173 1.599546  287.6715       20.20449 25.25958      119.7  317.7469       26.47747 245.7455       31.26174 47.53719 1.998028 41.67512 2.699406 5.862068       3.358408 0.06 
1 1 1 11  23 9  o 19.18958 2.680340  52.92609       13.97881 60.35601      -4.2   66.35264       17.19604 26.76733       24.00241 21.47288 2.943745 14.24454 4.940615 7.228340       5.751114 0.06 
1 1 1 11  23 10 o 32.84604 1.867989  152.0213       17.07159 23.68956      -87.2  169.0014       21.41373 122.4079       28.27917 34.57690 2.228509 29.11197 3.550178 5.464924       4.191660 0.04 
1 1 1 11  23 11 o 58.56724 1.566807  481.6073       25.61479 31.68605      132.7  504.3149       33.20139 448.2178       40.26015 59.84129 1.988603 56.25768 2.568205 3.583618       3.248110 0.11 
1 1 1 11  23 12 o 41.63472 1.911107  244.4592       22.17132 16.26595      30.5   290.2774       30.54527 193.4388       32.23271 45.25121 2.424890 36.70823 3.173994 8.542980       3.994287 0.04 
1 1 1 11  23 13 f 21.83750 2.661741  68.68140       15.90463 14.93748      64.7   74.59137       16.69106 10.36214       52.43210 22.76685 2.675015 15.82928 6.744687 6.937572       7.255792 0.02 
1 1 1 11  23 14 o 17.74872 2.807174  46.00132       13.45781 4.546007      -121.0 45.93507       15.07508 46.26136       29.86546 17.63661 3.176179 17.42681 5.492287 0.2097950      6.344551 0.00 
1 1 1 11  23 15 o 42.51996 1.749284  255.5936       20.73651 27.13643      -72.8  273.1841       24.77094 214.3949       37.90927 43.87322 2.026313 38.20334 3.593891 5.669880       4.125772 0.08 
1 1 1 11  23 16 o 33.58187 1.910164  160.3202       17.84809 13.95488      153.3  163.5778       20.91435 151.5891       34.23939 33.81852 2.225872 31.77756 3.940915 2.040958       4.526071 0.03 
1 1 1 11  23 17 o 14.53534 3.281059  32.07253       13.00752 20.89005      -52.0  31.69509       13.92349 34.66142       36.46502 14.39618 3.496849 15.74362 5.991466 -1.347433      6.937263 0.02 
1 1 1 11  23 18 o 16.93458 2.866357  42.79862       13.07842 20.30762      163.4  50.84775       15.12132 18.90031       26.05547 18.42306 3.043977 12.69705 5.000149 5.726012       5.853827 0.02 
1 1 1 11  23 19 f 17.36311 2.891323  45.22851       13.53303 4.130599      29.4   54.19785       17.26127 30.92061       21.80120 18.81321 3.409476 14.05254 4.712088 4.760668       5.816210 0.00 
1 1 1 11  23 20 o 21.55114 2.791147  69.21196       16.41164 20.16523      -7.8   85.99469       19.56254 29.33330       30.15533 23.95148 2.988178 14.14849 5.432622 9.802996       6.200209 0.03 
1 1 1 11  23 21 o 12.88159 3.778480  26.26991       14.48036 23.75999      172.7  29.40969       17.03555 18.09460       27.48902 13.53957 4.128698 12.45310 5.056421 1.086470       6.527905 0.02 
1 1 1 11  23 22 o 9.668658 3.687211  11.55721       13.82854 9.178264      -92.2  12.35398       16.05908 9.271690       27.19855 10.15061 3.946438 11.36646 4.850886 -1.215848      6.253437 0.01 
1 1 1 11  24 0  o 44.18610 1.284371  273.3605       15.83893 48.60931      -35.2  352.3227       32.48910 248.7426       18.14072 50.04969 2.329801 42.12582 1.543941 7.923866       2.794946 0.11 
1 1 1 11  24 1  o 62.31992 1.265374  543.3135       22.03214 52.67004      -82.6  540.2495       38.77014 544.7751       26.77579 62.01012 2.241502 62.38272 1.536269 -0.3726082     2.717435 0.16 
1 1 1 11  24 2  o 30.24289 1.465899  128.3187       12.34931 52.93106      81.9   130.1856       29.17854 127.9113       13.63027 30.15830 3.529639 30.18018 1.622450 -0.2188301E-01 3.884674 0.08 
1 1 1 11  24 3  o 42.78818 2.103961  257.4604       25.07485 61.72272      -179.0 258.3810       27.91240 253.6108       57.07928 42.83113 2.341433 41.83823 4.980754 0.9929008      5.503655 0.13 
1 1 1 11  24 4  o 84.00626 1.295973  987.5471       30.41714 38.73231      26.2   1138.413       53.29520 914.6653       37.04266 90.06469 2.117984 80.80477 1.640795 9.259918       2.679191 0.16 
1 1 1 11  24 5  o 65.78626 1.482161  606.0887       27.24215 17.33825      -0.5   628.0674       37.82308 582.3961       39.27008 66.86567 2.026957 64.35666 2.187203 2.509010       2.982015 0.06 
1 1 1 11  24 6  o 69.98098 1.485414  686.0454       29.04279 29.67900      -121.6 759.3207       40.76450 610.5115       41.38800 73.51633 1.986487 65.85931 2.252610 7.657021       3.003395 0.11 
1 1 1 11  24 7  o 29.65558 2.657478  125.0646       21.78529 21.64912      44.5   133.2030       37.68797 120.9808       26.69746 30.10305 4.629110 29.01090 3.355596 1.092146       5.717402 0.04 
1 1 1 11  24 8  o 21.51113 2.272754  65.88140       13.45296 30.93766      59.8   56.50540       16.54006 84.20800       23.12433 19.73357 3.102255 24.07009 3.544607 -4.336514      4.710438 0.04 
1 1 1 11  24 9  o 18.55469 2.505018  49.47951       12.65458 3.531298      -45.6  41.47160       15.25682 67.13519       22.65410 16.77536 3.372295 21.31263 3.949928 -4.537277      5.193679 0.00 
1 1 1 11  24 10 o 53.35264 1.538126  399.8398       22.90367 17.70890      -45.9  396.8518       29.42108 404.4363       36.48989 53.05506 1.988337 53.43417 2.450759 -0.3791084     3.155900 0.06 
1 1 1 11  24 11 o 22.78300 2.259352  74.03996       14.19231 26.10753      151.0  98.19250       17.09723 20.51761       25.45141 26.24643 2.356611 13.32953 5.020752 12.91690       5.546311 0.04 
1 1 1 11  24 12 o 17.69330 2.966665  45.86536       14.14657 27.89866      -170.4 42.79422       14.71941 83.03462       51.20734 17.01384 3.214309 22.71374 7.196031 -5.699894      7.881284 0.03 
1 1 1 11  24 13 o 50.75076 1.623080  363.0760       22.98448 22.48342      -22.3  385.9156       28.90166 323.7762       37.91178 52.20870 1.985002 47.46501 2.872282 4.743690       3.491452 0.07 
1 1 1 11  24 14 o 16.47561 3.461973  40.90658       15.42861 22.58784      -135.0 50.05376       17.98381 15.40257       30.02909 18.20077 3.663503 13.06766 5.292571 5.133114       6.436813 0.03 
1 1 1 11  24 15 o 35.72507 2.676039  184.6291       26.51605 24.09625      126.8  209.1143       39.39208 164.3428       35.85563 37.38934 3.824780 33.02803 3.964817 4.361309       5.508967 0.06 
1 1 1 11  24 16 o 19.10829 2.595340  53.51353       13.49783 9.278562      -14.8  62.54926       15.27826 21.38190       28.81103 20.63992 2.715236 13.40927 5.264784 7.230645       5.923720 0.01 
1 1 1 11  24 17 o 31.28855 1.867141  139.8749       16.24777 8.758145      42.2   156.8070       19.26851 98.21147       30.22534 33.03955 2.098228 24.87189 4.515899 8.167669       4.979548 0.02 
1 1 1 11  24 18 o 26.14196 2.229314  99.11435       16.12726 12.11210      -161.9 146.2845       21.51698 38.64649       24.36182 31.67884 2.450120 15.37203 4.973127 16.30681       5.543923 0.02 
1 1 1 11  24 19 o 9.766973 3.691327  11.84981       13.78386 9.279313      -60.4  11.84981       13.78386 0.000000       0.000000 9.766973 3.691327 ?        ?        ?              ?        0.01 
1 1 1 11  24 20 o 10.53846 3.648151  16.22950       13.08417 5.761923      -53.6  8.891657       14.86809 41.42183       27.54896 9.387712 3.751191 15.57252 5.296811 -6.184811      6.490581 0.00 
1 1 1 11  24 21 o 13.18752 3.667618  27.87776       14.00253 9.229346      167.0  27.74823       16.28716 28.24476       27.41549 13.09562 4.045131 13.55398 5.186087 -0.4583607     6.577126 0.01 
1 1 1 11  25 0  o 10.75962 2.566201  16.94410       7.605711 12.58012      -113.9 52.67184       25.88937 13.56936       7.956814 18.81636 4.882957 9.703460 2.787761 9.112903       5.622711 0.01 
1 1 1 11  25 1  o 26.68423 1.474900  100.0262       10.95306 45.74191      105.8  153.2757       25.72954 88.24050       12.10465 32.85146 2.830866 25.02841 1.741915 7.823048       3.323864 0.07 
1 1 1 11  25 2  o 48.72303 2.075580  333.9976       28.18957 34.68078      -9.2   379.3089       33.23840 217.8990       53.20473 51.88810 2.298479 38.59011 5.056238 13.29798       5.554147 0.09 
1 1 1 11  25 3  o 36.60762 1.311895  187.8739       13.39611 22.09478      -165.1 205.5411       26.49431 181.8060       15.52713 38.12057 2.501432 35.98553 1.547995 2.135036       2.941674 0.05 
1 1 1 11  25 4  o 18.86446 1.625641  50.26767       8.484510 23.98768      -28.2  80.57108       23.06051 45.52333       9.124542 23.53737 3.622718 17.91422 1.849631 5.623154       4.067582 0.03 
1 1 1 11  25 5  o 32.07517 1.393915  144.4323       12.46172 12.37621      84.3   116.6200       21.99575 157.5794       15.12295 28.58704 2.789412 33.47765 1.621678 -4.890617      3.226555 0.03 
1 1 1 11  25 6  o 27.41053 2.497070  106.9338       18.91340 23.07835      166.6  127.8176       37.80505 99.96182       21.84351 29.34457 4.775208 26.38027 3.017938 2.964294       5.648942 0.04 
1 1 1 11  25 7  o 31.84386 1.778148  142.9359       15.75710 28.69187      39.2   150.1604       20.88206 133.3831       24.01217 32.54263 2.311781 30.54118 2.846859 2.001450       3.667280 0.06 
1 1 1 11  25 8  o 12.71623 3.236071  23.95261       11.52393 29.96057      -56.9  11.42852       13.98905 50.39788       20.32774 10.04962 3.735042 18.34353 4.072567 -8.293906      5.525970 0.03 
1 1 1 11  25 9  o 36.94932 1.750686  192.4786       18.02140 50.15527      -127.1 211.8168       22.07589 153.8470       31.20193 38.70115 2.048962 32.56686 3.483247 6.134289       4.041194 0.13 
1 1 1 11  25 10 o 27.15090 1.941782  104.4885       14.63251 36.12768      137.8  103.5813       17.78759 106.3874       25.73495 26.93291 2.388611 26.97416 3.497022 -0.4124641E-01 4.234930 0.07 
1 1 1 11  25 11 o 39.60263 1.910820  221.9738       21.08003 26.11612      52.6   230.7103       22.58646 162.9564       58.70432 40.34858 2.009919 31.56055 6.854246 8.788025       7.142861 0.07 
1 1 1 11  25 12 o 11.86824 3.402447  20.97757       11.86460 8.426997      -126.1 27.80220       13.45839 -2.825806      25.13463 13.57229 3.519876 10.33961 4.535989 3.232680       5.741492 0.01 
1 1 1 11  25 13 f 34.41208 2.049325  168.7803       19.61377 18.00413      -56.7  177.9095       24.69684 153.1877       32.27642 35.15297 2.531553 32.08565 3.666240 3.067322       4.455342 0.05 
1 1 1 11  25 14 f 21.75887 3.763920  72.02952       22.05385 15.55418      150.5  72.18742       31.64543 71.88042       30.75148 21.00202 5.372146 21.01518 5.252407 -0.1316071E-01 7.513170 0.03 
1 1 1 11  25 15 o 32.72576 1.858200  152.7396       16.92017 27.00390      -152.0 173.2122       20.31897 106.4316       30.55933 34.75892 2.102128 26.11016 4.341525 8.648764       4.823669 0.07 
1 1 1 11  25 16 o 23.24638 2.649255  79.50309       16.89967 26.01269      11.6   97.22385       20.80394 45.12231       28.97760 25.57892 2.965984 16.49537 5.429592 9.083549       6.186883 0.05 
1 1 1 11  25 17 o 29.25135 3.423878  130.2354       27.45292 20.64481      -143.3 0.000000       0.000000 130.2354       27.45292 ?        ?        29.25135 3.423878 ?              ?        0.05 
1 1 1 11  25 18 o 14.99851 3.503175  35.43541       14.41298 21.60478      16.9   52.61279       16.38983 -23.16490      30.27235 18.46392 3.298208 9.354909 4.417913 9.109008       5.513269 0.03 
1 1 1 11  25 19 o 20.61008 2.513993  63.10061       14.17699 7.089379      160.3  89.48948       18.97097 29.72452       21.33521 24.40623 2.834815 13.54735 4.659895 10.85888       5.454429 0.01 
1 1 1 11  25 20 o 9.939173 3.630639  13.71376       13.12218 11.63715      -155.6 9.670822       14.92981 27.44268       27.51211 9.458440 3.765756 13.38035 5.175510 -3.921910      6.400533 0.01 
1 1 1 11  26 0  o 26.52878 3.322572  101.5131       24.08787 28.34825      -146.9 116.3046       29.16382 69.76207       42.72848 28.29990 3.783173 21.47132 6.537016 6.828577       7.552813 0.05 
1 1 1 11  26 1  o 35.93212 1.398673  181.2217       14.01457 50.49488      138.7  159.0221       30.01931 187.4085       15.84757 33.29300 3.269402 36.52082 1.556713 -3.227814      3.621097 0.12 
1 1 1 11  26 2  o 43.68113 1.398951  267.7300       17.05088 29.36884      10.5   266.4059       42.88574 267.9786       18.58277 43.04375 3.599001 43.68324 1.524935 -0.6394882     3.908738 0.09 
1 1 1 11  26 3  o 37.38580 1.323758  196.1288       13.80512 11.71202      -16.8  235.1990       28.62486 184.2872       15.75894 40.71604 2.528809 36.20596 1.561559 4.510078       2.972093 0.03 
1 1 1 11  26 4  o 43.01061 1.399337  259.6826       16.79308 35.91532      -156.3 266.9789       44.62092 258.4787       18.12573 42.97973 3.753524 42.89281 1.514895 0.8691788E-01  4.047697 0.11 
1 1 1 11  26 5  o 51.45868 1.250234  371.1237       17.97467 5.209807      -131.4 380.0840       30.96861 366.5716       22.07321 51.86979 2.141567 51.07450 1.548648 0.7952881      2.642843 0.02 
1 1 1 11  26 6  o 38.23626 1.347103  205.3215       14.36838 15.40495      130.1  218.4720       30.16518 201.4622       16.34126 39.11445 2.778396 37.84246 1.548867 1.271988       3.180955 0.04 
1 1 1 11  26 7  o 55.88427 1.234567  437.8954       19.27592 47.50784      -75.4  505.8328       33.14329 403.1695       23.69563 59.85601 1.984622 53.53525 1.585976 6.320766       2.540482 0.20 
1 1 1 11  26 8  o 40.93581 1.625723  236.1121       18.55650 10.99085      134.4  236.0351       24.17291 236.2226       28.95557 40.80529 2.127671 40.68992 2.560007 0.1153717      3.328756 0.03 
1 1 1 11  26 9  o 62.21053 1.536945  544.4748       26.71364 38.24403      91.3   589.4690       35.53203 485.9790       40.51389 64.55413 1.972400 58.39118 2.489105 6.162949       3.175848 0.18 
1 1 1 11  26 10 o 35.16464 1.744737  174.9506       17.08790 21.40612      -129.4 185.9234       21.32553 155.2677       28.56176 36.14584 2.121014 32.64531 3.171425 3.500530       3.815316 0.06 
1 1 1 11  26 11 o 12.89389 3.276693  25.10248       11.82665 23.99059      40.6   12.09260       13.10751 82.07977       27.43053 9.902431 3.626795 23.06237 4.417948 -13.15994      5.715934 0.03 
1 1 1 11  26 12 o 12.49233 3.255891  23.67460       11.47743 6.495467      84.3   24.39326       12.89111 20.92651       25.20838 12.66219 3.518133 12.99268 4.972546 -0.3304911     6.091262 0.01 
1 1 1 11  26 13 o 10.60523 4.284288  9.985930       19.62072 15.13602      -80.2  10.54356       27.55472 9.412381       27.94518 11.94453 4.977413 11.87982 4.985835 0.6470299E-01  7.045083 0.01 
1 1 1 11  26 14 o 26.30163 2.086511  99.57511       15.20699 23.71092      139.3  108.2962       17.80801 76.08933       29.22346 27.32801 2.355325 21.54976 4.957087 5.778242       5.488194 0.05 
1 1 1 11  26 15 o 20.37889 2.454265  61.01329       13.69278 16.36608      -44.5  51.89355       15.73886 89.40743       27.77130 18.47772 3.162317 23.63514 4.366399 -5.157419      5.391261 0.03 
1 1 1 11  26 16 o 16.50980 2.728077  40.99318       12.14461 6.891503      147.4  60.42072       14.27846 -9.827321      23.09361 20.17346 2.593231 8.939824 4.095785 11.23364       4.847711 0.01 
1 1 1 11  26 17 o 10.76959 3.638283  17.39122       12.99616 22.16065      0.3    16.58592       14.77319 20.14755       27.33123 10.75597 3.862904 12.58294 5.065964 -1.826967      6.370716 0.02 
1 1 1 11  26 18 f 27.64597 2.106467  111.3609       16.14787 13.79458      140.5  151.7464       22.69093 69.92200       22.98498 31.99326 2.559875 20.68048 4.122807 11.31278       4.852885 0.03 
1 1 1 11  26 19 o 18.90872 5.313260  65.25513       29.22590 15.19791      124.8  0.000000       0.000000 65.25513       29.22590 ?        ?        18.90872 5.313260 ?              ?        0.02 
1 1 1 11  26 20 o 9.025288 4.219089  -14.71821      26.40987 3.210826      -67.4  0.000000       0.000000 -14.71821      26.40987 ?        ?        9.025288 4.219089 ?              ?        0.00 
1 1 1 11  27 0  o 38.76972 1.545243  211.4153       16.70434 6.286788      -23.2  0.000000       0.000000 211.4153       16.70434 ?        ?        38.76972 1.545243 ?              ?        0.02 
1 1 1 11  27 1  o 62.94359 1.384831  555.8703       24.35337 31.33901      48.5   537.4877       41.68263 565.3975       30.00777 61.57173 2.427812 63.38980 1.695875 -1.818069      2.961463 0.16 
1 1 1 11  27 2  o 35.38714 1.355948  175.9436       13.38120 43.83556      -160.6 184.9581       29.85753 173.6779       14.96863 35.89039 3.005154 35.13085 1.528705 0.7595406      3.371630 0.13 
1 1 1 11  27 3  o 24.32177 1.537591  83.43928       10.39485 19.12299      50.6   98.69433       35.34325 81.99474       10.87587 25.37455 5.161286 24.09587 1.625018 1.278687       5.411059 0.04 
1 1 1 11  27 4  o 12.14652 1.979031  21.33758       6.485057 31.83479      -122.6 39.30169       21.52464 19.54413       6.801076 16.11452 4.570803 11.57427 2.183199 4.540255       5.065432 0.03 
1 1 1 11  27 5  o 69.07086 1.291934  669.5004       24.93137 22.75380      -1.9   695.8625       42.91980 656.0753       30.62869 70.08470 2.194619 68.29038 1.605307 1.794319       2.719074 0.13 
1 1 1 11  27 6  o 42.92653 1.271363  258.8618       15.23096 10.46836      -43.4  284.9955       28.05265 247.9377       18.13706 44.78163 2.249344 41.95288 1.550035 2.828751       2.731695 0.04 
1 1 1 11  27 7  o 39.75877 1.343046  222.3558       14.89741 13.95816      -148.0 266.9789       31.15381 209.1272       16.96248 43.17831 2.594434 38.50526 1.580091 4.673054       3.037725 0.04 
1 1 1 11  27 8  o 17.21200 3.918766  45.23330       18.42089 17.05095      80.5   44.57286       19.69613 49.84369       52.03982 17.01731 4.174710 18.65091 7.142921 -1.633606      8.273423 0.02 
1 1 1 11  27 9  o 43.17682 2.092076  265.5682       25.16196 20.18067      148.1  265.5682       25.16196 0.000000       0.000000 43.17682 2.092076 ?        ?        ?              ?        0.07 
1 1 1 11  27 10 o 17.45850 2.652379  44.82604       12.53112 18.58295      25.2   44.85126       14.81284 44.76255       23.49992 17.28515 3.184591 16.78068 4.781320 0.5044785      5.744793 0.03 
1 1 1 11  27 11 o 48.78141 1.594709  337.1118       21.70514 17.71634      -26.0  371.8158       27.84575 283.3787       34.64897 51.05616 1.955707 44.06215 2.829537 6.994003       3.439632 0.08 
1 1 1 11  27 12 o 22.17976 2.338800  71.53515       14.27515 6.068704      44.2   77.73789       15.67402 41.36454       34.56847 23.08035 2.468988 16.16111 5.894426 6.919241       6.390631 0.01 
1 1 1 11  27 13 o 15.82702 2.852571  37.73166       12.14990 18.50660      -142.2 38.55360       13.59596 34.47260       27.07297 15.87677 3.176047 14.77518 5.237740 1.101591       6.125454 0.03 
1 1 1 11  27 14 o 13.56135 3.179560  28.49844       11.83657 7.984296      85.4   34.72908       13.30330 4.824558       25.93150 14.96125 3.273770 10.82082 4.678696 4.140427       5.710321 0.01 
1 1 1 11  27 15 o 10.16927 3.344724  15.45994       10.99715 25.24723      93.5   23.18078       12.69991 -7.680782      21.98654 12.13030 3.533128 8.850334 4.032495 3.279963       5.361344 0.02 
1 1 1 11  27 16 o 9.862092 3.511468  13.83464       12.18027 29.72136      -71.1  11.74860       15.26840 17.48569       20.19953 9.875100 3.845593 11.42287 4.430218 -1.547771      5.866466 0.03 
1 1 1 11  27 17 o 22.19217 2.436778  73.23582       14.86045 28.46744      115.2  114.5068       20.39341 26.51141       21.69898 27.63880 2.674320 12.86804 4.673515 14.77076       5.384583 0.05 
1 1 1 11  27 18 o 9.856563 4.484657  -4.524127      27.07335 15.07796      -77.4  0.000000       0.000000 -4.524127      27.07335 ?        ?        9.856563 4.484657 ?              ?        0.01 
1 1 1 11  27 19 o 9.879480 4.454972  -1.872099      26.00631 4.274318      -169.5 0.000000       0.000000 -1.872099      26.00631 ?        ?        9.879480 4.454972 ?              ?        0.00 
1 1 1 11  28 0  o 12.04187 2.339887  21.25717       7.588545 23.66442      170.7  16.38212       26.58835 21.68950       7.917882 12.82167 5.050471 12.15142 2.417315 0.6702461      5.599166 0.03 
1 1 1 11  28 1  o 36.06753 1.532031  183.3247       15.40297 3.124720      64.5   0.000000       0.000000 183.3247       15.40297 ?        ?        36.06753 1.532031 ?              ?        0.01 
1 1 1 11  28 2  o 48.55377 1.528947  332.0372       20.71498 5.077911      -4.9   0.000000       0.000000 332.0372       20.71498 ?        ?        48.55377 1.528947 ?              ?        0.02 
1 1 1 11  28 3  o 13.88769 1.995960  27.82293       7.522285 16.37469      -36.8  30.40141       25.68210 27.58096       7.867321 14.65321 5.108887 13.80182 2.106899 0.8513889      5.526278 0.02 
1 1 1 11  28 4  o 46.82699 1.311001  308.3463       17.13494 24.79024      177.1  331.9572       33.81232 300.1875       19.87619 48.16756 2.521298 46.14408 1.543897 2.023483       2.956444 0.10 
1 1 1 11  28 5  o 21.46296 1.537843  65.23384       9.160612 11.88189      42.7   94.10819       23.68030 60.15237       9.934030 25.20708 3.453105 20.56468 1.745465 4.642393       3.869184 0.02 
1 1 1 11  28 6  o 14.51139 1.925777  30.34893       7.615193 10.15309      30.4   28.53127       21.31046 30.61502       8.153553 13.90663 4.658694 14.54345 2.064584 -0.6368208     5.095678 0.01 
1 1 1 11  28 7  o 13.63822 2.006753  26.96936       7.418108 34.22128      161.4  33.60529       19.15771 25.79893       8.045753 14.73514 4.352482 13.27313 2.249889 1.462012       4.899602 0.04 
1 1 1 11  28 8  o 49.06480 1.344916  339.4859       18.41901 35.58840      -7.1   301.6338       28.32489 367.2194       24.24519 45.87577 2.216465 50.88583 1.707787 -5.010063      2.798081 0.17 
1 1 1 11  28 9  o 20.63997 1.682978  60.80492       9.620893 23.02749      -23.4  55.66834       20.47143 62.26104       10.89959 18.86216 4.008309 20.82922 1.893628 -1.967058      4.433099 0.05 
1 1 1 11  28 10 o 8.573993 2.404468  10.92443       5.991527 29.04914      163.1  14.60363       25.07655 10.70168       6.170235 11.95089 4.837853 8.503005 2.458619 3.447889       5.426751 0.02 
1 1 1 11  28 11 o 6.650229 2.949091  -2.633385      10.89860 27.85481      -56.3  13.42231       12.51612 -52.98708      22.16517 9.937679 3.557194 6.279056 3.131406 3.658624       4.739127 0.02 
1 1 1 11  28 12 o 24.24276 2.128800  85.33225       14.27249 17.44022      111.1  95.96488       16.83843 58.20028       26.89812 25.60067 2.381490 18.44048 5.065895 7.160191       5.597748 0.04 
1 1 1 11  28 13 o 10.85637 3.338511  18.16590       11.10885 17.80953      -153.5 19.91392       12.51701 11.68186       24.10736 11.33012 3.553553 11.19975 4.660436 0.1303768      5.860665 0.02 
1 1 1 11  28 14 o 15.25113 3.356630  36.73650       13.91414 13.48474      12.0   36.73650       13.91414 0.000000       0.000000 15.25113 3.356630 ?        ?        ?              ?        0.02 
1 1 1 11  28 15 o 15.33174 2.858377  36.21540       11.79364 10.47674      85.4   54.26267       14.36032 -1.178156      20.67078 18.86999 2.809375 9.087071 4.043750 9.782914       4.923871 0.02 
1 1 1 11  28 16 o 14.87753 3.173618  34.99368       12.78905 5.923325      169.6  45.22217       16.99605 21.64260       19.41782 16.61895 3.749864 11.86187 4.402025 4.757077       5.782672 0.01 
1 1 1 11  28 17 o 10.48633 4.234713  13.32842       19.16151 24.23776      -102.4 0.000000       0.000000 13.32842       19.16151 ?        ?        10.48633 4.234713 ?              ?        0.02 
1 1 1 11  28 18 o 17.36304 5.515133  58.62840       30.06182 2.730217      83.5   0.000000       0.000000 58.62840       30.06182 ?        ?        17.36304 5.515133 ?              ?        0.00 
1 1 1 11  29 0  o 39.66208 1.556736  222.1794       17.21699 24.74486      -160.7 0.000000       0.000000 222.1794       17.21699 ?        ?        39.66208 1.556736 ?              ?        0.10 
1 1 1 11  29 1  o 24.58093 1.551816  85.55754       10.60296 24.20314      -21.5  83.50210       29.32893 85.86657       11.37211 23.10042 4.704303 24.60073 1.664357 -1.500319      4.990045 0.06 
1 1 1 11  29 2  o 27.72901 1.482257  108.7058       11.44162 24.41323      110.6  105.1462       28.87706 109.3687       12.46152 26.29422 4.061527 27.78353 1.612288 -1.489305      4.369836 0.07 
1 1 1 11  29 3  o 29.22280 1.465304  120.7250       11.92539 10.49942      -59.4  105.4645       27.79440 124.1682       13.20235 26.38309 3.887037 29.60364 1.602200 -3.220554      4.204296 0.03 
1 1 1 11  29 4  o 32.23441 1.420924  146.7929       12.76535 16.68728      158.2  187.1055       27.81130 136.0329       14.36833 35.85181 2.798671 30.96246 1.667110 4.889351       3.257578 0.05 
1 1 1 11  29 5  o 34.88721 2.521502  176.2502       24.41159 10.28824      -18.0  195.1703       27.15640 96.59364       55.72134 36.64295 2.670937 22.78194 7.530515 13.86100       7.990154 0.04 
1 1 1 11  29 6  o 12.94062 2.115206  24.53305       7.383532 11.89715      179.3  17.46407       20.27593 25.61375       7.927864 11.77371 4.470759 13.19733 2.229436 -1.423619      4.995805 0.02 
1 1 1 11  29 7  o 22.43639 1.553967  71.65736       9.680861 8.533014      -81.8  84.63754       20.61600 67.98550       10.96497 23.73413 3.189671 21.77593 1.818868 1.958199       3.671823 0.02 
1 1 1 11  29 8  o 24.02662 1.545168  82.18290       10.31741 12.20263      35.1   74.33909       20.13097 84.97723       12.01545 22.09238 3.367800 24.36046 1.777637 -2.268085      3.808159 0.03 
1 1 1 11  29 9  o 18.10356 3.554820  51.04474       17.33812 12.16014      151.9  42.73953       27.77270 56.34869       22.19435 15.93736 5.317977 18.61216 4.347136 -2.674799      6.868658 0.02 
1 1 1 11  29 10 o 27.73418 1.477020  109.4862       11.40364 16.28095      -86.3  100.5214       18.35244 115.1243       14.55441 26.09597 2.549641 28.29328 1.851368 -2.197313      3.150910 0.05 
1 1 1 11  29 11 o 19.30925 1.806873  53.89641       9.634531 13.87123      70.1   51.16140       20.18077 54.70380       10.96478 17.63746 4.162778 19.35947 2.058730 -1.722008      4.644038 0.03 
1 1 1 11  29 12 o 20.88783 1.705324  62.91439       9.865476 7.903183      -78.4  38.72536       15.92835 77.96867       12.56584 15.44379 3.733194 23.15566 1.960748 -7.711870      4.216784 0.02 
1 1 1 11  29 13 o 35.56152 1.929379  183.3524       19.09762 7.299998      -176.8 228.0312       22.11896 52.49820       37.85367 39.61150 2.005152 16.44758 6.137980 23.16393       6.457201 0.03 
1 1 1 11  29 14 o 28.63789 2.418120  122.1479       19.16709 18.18990      52.0   122.1479       19.16709 0.000000       0.000000 28.63789 2.418120 ?        ?        ?              ?        0.06 
1 1 1 11  29 15 o 14.12296 3.425575  32.41811       13.37634 5.088400      118.5  37.23954       18.14338 26.67668       19.79886 14.70937 4.204482 12.63116 4.479012 2.078207       6.143226 0.01 
1 1 1 11  29 16 o 8.235932 3.935827  -21.94268      25.48069 22.22474      -155.1 0.000000       0.000000 -21.94268      25.48069 ?        ?        8.235932 3.935827 ?              ?        0.01 
1 1 1 11  29 17 o 7.696822 3.734405  -30.15448      25.08904 13.08242      3.2    0.000000       0.000000 -30.15448      25.08904 ?        ?        7.696822 3.734405 ?              ?        0.01 
1 1 1 11  30 0  o 23.75056 1.785295  80.59618       11.75991 12.52057      97.7   -28.74129      48.76978 87.34598       12.11747 12.10634 5.683096 24.73626 1.764939 -12.62992      5.950848 0.04 
1 1 1 11  30 1  o 35.04562 1.413964  173.7601       13.81625 19.26999      76.0   162.7571       29.24584 176.9212       15.67580 33.06986 3.205498 35.30384 1.593374 -2.233978      3.579673 0.08 
1 1 1 11  30 2  o 11.10795 2.633199  18.60749       8.046733 12.64074      -97.2  -20.14755      35.60816 20.69309       8.260414 10.61725 4.941873 11.73097 2.589711 -1.113720      5.579311 0.02 
1 1 1 11  30 3  o 32.76600 1.416061  152.0805       12.93271 3.643139      -63.4  98.35356       24.40714 173.0538       15.24947 25.39995 3.534984 34.90274 1.567813 -9.502798      3.867059 0.02 
1 1 1 11  30 4  o 29.45885 1.487934  123.2578       12.20679 14.15681      60.5   115.7612       24.46219 125.7434       14.08587 27.72975 3.217099 29.67901 1.705914 -1.949259      3.641411 0.05 
1 1 1 11  30 5  o 23.96078 1.583097  81.90657       10.53850 9.552495      -113.9 60.94485       22.55358 87.76167       11.91980 19.41644 4.273585 24.75523 1.734394 -5.338793      4.612120 0.03 
1 1 1 11  30 6  o 32.63796 1.475496  151.4036       13.41984 12.85013      -90.0  118.6400       24.64489 165.2130       15.99995 27.99405 3.208951 34.00736 1.689260 -6.013311      3.626426 0.05 
1 1 1 11  30 7  o 43.36427 1.517367  267.5661       18.35539 7.250934      30.9   215.6074       37.25808 284.2188       21.09271 37.36370 3.614179 44.59423 1.696037 -7.230522      3.992346 0.04 
1 1 1 11  30 8  o 5.421968 2.238546  1.519172       5.501539 20.31029      -102.1 30.51411       16.44922 -2.132726      5.837725 13.69761 4.029695 4.775319 2.135370 8.922286       4.560509 0.01 
1 1 1 11  30 9  o 15.69499 1.973614  36.07731       8.463441 5.433651      157.9  15.19913       16.26014 43.83558       9.911975 10.58810 4.007511 17.27373 2.096705 -6.685632      4.522866 0.01 
1 1 1 11  30 10 o 24.20379 1.588067  84.12354       10.67965 25.25555      51.0   59.64442       17.82329 97.83553       13.33953 19.42332 3.408646 25.98700 1.849357 -6.563681      3.878013 0.07 
1 1 1 11  30 11 o 13.69649 2.376772  28.34879       8.765449 20.47952      -142.7 6.896289       14.89814 39.70659       10.84028 8.917267 3.682898 16.21891 2.470150 -7.301640      4.434567 0.03 
1 1 1 11  30 12 o 12.48718 2.590286  24.06091       8.740397 15.36438      14.4   19.11876       15.19434 26.50504       10.68529 11.06368 3.923709 12.93448 3.013058 -1.870794      4.947121 0.02 
1 1 1 11  30 13 o 18.05708 3.040441  51.25208       14.79455 9.920038      120.4  64.35757       20.53544 37.10932       21.33262 19.63973 3.880133 14.36864 4.654105 5.271084       6.059382 0.02 
1 1 1 11  30 14 o 4.007603 1.980273  -17.00626      8.105186 12.34829      166.5  -12.85814      16.79233 -18.26618      9.254597 7.025791 3.309534 4.347875 2.142279 2.677916       3.942381 0.00 
1 1 1 11  30 15 o 9.187687 3.997164  4.480135       19.16717 10.36759      -37.3  0.000000       0.000000 4.480135       19.16717 ?        ?        9.187687 3.997164 ?              ?        0.01 
1 1 1 11  31 0  o 25.76877 1.689530  95.15794       12.09674 24.39520      105.4  153.5415       32.76036 85.94096       13.01662 31.29883 3.825796 24.39137 1.925689 6.907461       4.283105 0.09 
1 1 1 11  31 1  o 27.90319 1.616200  111.3131       12.54577 20.77050      -58.3  143.2290       30.82557 104.9770       13.73476 30.28371 3.721424 27.00717 1.831078 3.276539       4.147510 0.08 
1 1 1 11  31 2  o 12.54630 4.325608  24.61329       18.38753 14.49579      24.9   27.19548       20.25094 12.48766       43.88379 13.08820 4.538198 13.44065 5.941118 -0.3524456     7.476104 0.02 
1 1 1 11  31 3  o 29.14639 1.613956  121.5061       13.09147 10.47029      -160.7 99.51550       36.70315 124.7117       14.01319 23.47742 5.661740 29.48845 1.708194 -6.011024      5.913816 0.04 
1 1 1 11  31 4  o 20.13221 1.892963  58.77028       10.52248 12.88965      68.0   36.09371       30.71518 61.78555       11.20023 14.69951 5.520096 20.61622 1.968365 -5.916702      5.860539 0.04 
1 1 1 11  31 5  o 29.32040 1.457702  122.5972       11.90379 8.938263      -117.9 111.3130       22.05811 127.2338       14.13944 27.08900 2.962763 29.75895 1.707779 -2.669947      3.419718 0.04 
1 1 1 11  31 6  o 7.870793 2.646726  8.846475       6.877785 2.218225      79.8   14.33587       17.53075 7.847835       7.477269 10.55382 4.117585 7.674892 2.749181 2.878932       4.951010 0.00 
1 1 1 11  31 7  f 21.42486 2.361349  68.28433       13.90062 8.845850      -177.7 72.27600       19.10689 63.79602       20.26071 21.47001 3.289956 19.79823 3.800992 1.671778       5.027062 0.03 
1 1 1 11  31 8  o 7.998479 2.740961  9.146728       7.379645 9.747111      -24.9  1.443801       15.68922 11.33510       8.362465 8.297449 3.613034 8.742771 2.918148 -0.4453220     4.644308 0.01 
1 1 1 11  31 9  o 9.857114 2.826677  15.19131       8.187743 18.02151      45.5   -3.464088      15.41434 22.52375       9.663780 7.624939 3.434819 11.93358 2.922195 -4.308641      4.509679 0.02 
1 1 1 11  31 10 o 10.93505 3.715119  19.14482       13.55210 14.79976      177.8  21.29287       15.14376 10.50728       30.36727 11.43670 3.926234 11.33406 4.978623 0.1026392      6.340504 0.02 
1 1 1 11  31 11 o 17.03784 2.767440  45.14402       12.72194 15.96249      -43.0  55.03461       16.35979 30.01317       20.23478 18.48451 3.288336 13.02338 4.535191 5.461134       5.601884 0.03 
1 1 1 11  31 12 o 15.11267 3.031183  36.49849       12.35294 8.264937      71.0   39.89666       15.60869 30.80245       20.20830 15.38292 3.681022 13.11368 4.534109 2.269238       5.840211 0.02 
1 1 1 11  31 13 o 19.49349 3.165918  61.03831       16.65145 14.44101      150.5  47.18918       26.04746 70.60950       21.65396 15.40245 5.150364 20.28411 3.963111 -4.881661      6.498654 0.03 
1 1 1 11  31 14 o 6.807122 3.286525  -21.57803      18.83644 10.83511      -55.5  0.000000       0.000000 -21.57803      18.83644 ?        ?        6.807122 3.286525 ?              ?        0.01 
1 1 1 11  32 0  o 14.97905 4.644699  39.28675       21.44931 8.288954      -108.4 34.90968       25.24003 50.66487       40.69432 14.14034 5.052619 16.06540 6.271889 -1.925070      8.053915 0.02 
1 1 1 11  32 1  f 10.46940 3.422433  17.05182       11.52158 7.707591      -54.8  -2.297393      22.90746 23.60414       13.33039 9.330455 4.196540 12.06052 3.646996 -2.730062      5.559814 0.01 
1 1 1 11  32 2  o 19.52463 2.036038  56.00887       10.94355 21.13758      88.0   51.44786       25.95837 56.99472       12.06843 16.73391 5.095278 19.59612 2.244765 -2.862219      5.567839 0.06 
1 1 1 11  32 3  o 32.47189 1.586083  151.5385       14.34592 9.495035      -98.4  132.7255       32.30495 156.1599       16.01128 28.12702 4.242734 32.86517 1.750040 -4.738153      4.589492 0.05 
1 1 1 11  32 4  o 18.01274 2.024727  47.85391       10.01336 7.331952      -63.7  35.92183       24.11119 50.34079       11.00750 14.13766 4.948733 18.40317 2.183339 -4.265512      5.408967 0.02 
1 1 1 11  32 5  o 19.09508 3.002109  57.03200       15.48818 10.66459      106.4  0.1308158      29.83460 78.02440       18.12135 10.43830 4.732952 22.40854 2.967311 -11.97024      5.586213 0.03 
1 1 1 11  32 6  o 20.82052 2.947944  67.68555       16.66929 17.84325      -149.6 7.549123       29.36161 96.28658       20.24892 10.91066 4.839355 24.85699 2.974695 -13.94633      5.680508 0.05 
1 1 1 11  32 7  o 7.949594 2.945525  8.426486       8.687785 17.86268      55.2   -8.086288      16.81568 14.43907       10.14694 7.426856 3.435826 9.631895 3.214447 -2.205039      4.705058 0.02 
1 1 1 11  32 8  o 11.22595 2.907679  20.18736       9.191809 18.55239      -160.3 0.9497514      16.78823 28.42314       10.98453 8.333147 3.679464 13.29328 3.025780 -4.960136      4.763801 0.03 
1 1 1 11  32 9  o 12.97911 3.728198  28.90852       14.23186 10.92719      -21.3  39.10842       16.11777 -7.186276      30.32000 15.05197 3.825285 9.740731 4.542672 5.311242       5.938744 0.02 
1 1 1 11  32 10 o 6.991495 2.916899  3.420737       9.479544 4.472572      -39.8  16.21115       15.84378 -3.710953      11.83076 10.31712 3.943755 6.564440 2.978033 3.752685       4.941850 0.00 
1 1 1 11  32 11 o 7.444872 2.946372  6.203282       9.087630 5.065420      166.5  -11.52062      15.18050 16.10253       11.34508 6.647742 3.136116 9.992416 3.399108 -3.344674      4.624842 0.00 
1 1 1 11  32 12 o 6.011443 2.714223  -2.866185      9.689249 3.060400      -15.2  -11.06683      20.46867 -0.4979153     10.99971 7.816401 3.673198 6.727945 2.974165 1.088456       4.726315 0.00 
1 1 1 11  32 13 o 5.758615 2.687204  -7.356052      10.63571 3.903242      31.3   0.000000       0.000000 -7.356052      10.63571 ?        ?        5.758615 2.687204 ?              ?        0.00 
1 1 1 11  33 0  o 8.635044 3.119316  10.76365       9.649666 5.540519      5.8    24.13886       22.37083 7.706127       10.69589 12.01625 4.661725 8.120446 3.201854 3.895802       5.655400 0.01 
1 1 1 11  33 1  o 6.809789 2.876968  2.433423       9.403112 4.696848      -111.5 1.974651       22.06371 2.535243       10.39433 9.329068 4.162904 7.092050 3.011757 2.237018       5.138136 0.00 
1 1 1 11  33 2  o 17.82845 2.878379  50.12548       13.84924 8.809935      -46.4  71.80547       24.33713 39.74268       16.84213 19.91739 4.482086 15.08546 3.950149 4.831923       5.974343 0.03 
1 1 1 11  33 3  o 18.61969 2.293337  52.50340       11.67851 2.809806      -165.8 43.42703       25.61411 54.88538       13.12177 14.76726 5.104714 18.87398 2.553856 -4.106723      5.707914 0.01 
1 1 1 11  33 4  o 5.938630 2.692038  -3.454637      9.644795 6.387065      -45.3  -61.20653      21.29237 11.45394       10.81830 5.586991 2.823463 8.899376 3.288824 -3.312385      4.334548 0.00 
1 1 1 11  33 5  o 10.13123 3.212686  16.67977       10.20458 11.88406      110.7  1.681317       21.83971 20.86881       11.54200 9.188718 4.117976 11.18034 3.396221 -1.991624      5.337794 0.02 
1 1 1 11  33 6  o 16.11556 2.395430  39.92649       10.45796 2.582987      -10.2  40.66024       18.72328 39.59377       12.60803 14.86292 4.278357 15.66882 2.989089 -0.8058996     5.219099 0.01 
1 1 1 11  33 7  f 8.355907 3.804458  -2.359124      19.52532 8.090837      136.1  -15.60241      25.78377 15.44582       29.89639 8.411414 4.002766 11.21233 4.932004 -2.800919      6.351913 0.01 
1 1 1 11  33 8  o 20.03008 3.108074  65.15137       16.83004 4.683138      -121.2 100.7186       30.37143 49.38972       20.21813 22.79431 4.913871 16.25467 4.361626 6.539640       6.570381 0.01 
1 1 1 11  33 9  f 7.249677 2.944461  5.246696       9.324497 18.11978      -72.7  -15.10548      15.86860 15.97992       11.52387 6.480415 3.099362 9.888153 3.423690 -3.407738      4.618192 0.02 
1 1 1 11  33 10 o 17.73051 2.493783  48.98930       12.01260 15.59000      59.2   38.76731       24.18484 52.33710       13.84064 13.69726 4.939559 18.07641 2.833572 -4.379148      5.694592 0.04 
1 1 1 11  33 11 o 17.86728 3.354583  53.65247       16.13105 7.723863      -123.7 100.7950       25.62962 22.72728       20.75830 23.85114 3.986722 11.36731 4.467117 12.48383       5.987411 0.02 
1 1 1 11  34 0  o 11.23524 3.300298  21.49786       11.04042 11.24391      -166.9 31.10934       22.43510 18.42650       12.68232 12.59237 4.720055 10.42187 3.592433 2.170493       5.931652 0.02 
1 1 1 11  34 1  o 16.01338 2.574981  40.36211       11.12991 6.307936      2.4    43.17877       23.45517 39.54358       12.64410 14.45868 4.887733 15.52986 3.022925 -1.071179      5.747000 0.02 
1 1 1 11  34 2  f 6.723811 2.898603  1.748681       9.895065 16.07388      -24.4  19.08574       20.58085 -3.463859      11.28497 10.81693 4.381346 6.360963 2.894659 4.455966       5.251214 0.02 
1 1 1 11  34 3  o 20.35566 3.060263  67.74394       16.86612 22.15394      -175.9 49.49995       24.77091 83.51205       23.02884 15.26286 5.019847 21.65080 3.952638 -6.387946      6.389226 0.09 
1 1 1 11  34 4  o 6.889852 2.964264  2.215492       10.30882 5.182750      58.9   -7.430720      21.14957 5.221422       11.80627 8.079048 3.776373 7.712327 3.238996 0.3667207      4.975146 0.01 
1 1 1 11  34 5  o 8.291778 3.195792  9.554693       10.46271 12.04112      15.8   29.37149       22.80556 4.271751       11.77503 12.22258 4.716246 7.547913 3.205456 4.674666       5.702449 0.02 
1 1 1 11  34 6  o 10.85011 4.223094  20.46609       18.40561 14.37029      168.9  19.17359       23.26141 22.63018       30.09953 10.88255 4.556843 11.54021 5.014954 -0.6576605     6.776030 0.02 
1 1 1 11  34 7  o 14.85855 2.930668  36.31416       11.73374 9.224151      -9.9   40.82981       23.64730 34.83919       13.51487 13.82438 4.895690 14.13171 3.452887 -0.3073311     5.990844 0.02 
1 1 1 11  34 8  o 10.95319 3.183383  20.53328       10.32001 5.094532      121.4  10.76027       17.25494 25.97621       12.87702 9.282515 3.908101 12.06160 3.569844 -2.779089      5.293112 0.01 
1 1 1 11  34 9  o 7.282210 3.064970  4.334688       10.60760 4.883771      -49.8  18.26838       22.86765 0.5145022      11.97376 10.67456 4.496883 7.006464 3.099899 3.668098       5.461807 0.01 
1 1 1 11  35 0  o 6.008335 2.709599  -1.820534      9.623073 2.401054      128.9  2.327949       21.82600 -2.821560      10.72141 8.758683 4.001072 6.184536 2.817120 2.574148       4.893337 0.00 
1 1 1 11  35 1  o 16.69124 2.867322  46.02532       12.88972 3.628869      -125.3 0.000000       0.000000 46.02532       12.88972 ?        ?        16.69124 2.867322 ?              ?        0.01 
1 1 1 11  35 2  o 6.525612 2.870328  0.7371849      10.12500 3.858197      -165.1 -33.32462      20.90080 11.18164       11.57369 6.365613 3.151675 8.629849 3.351649 -2.264236      4.600718 0.00 
1 1 1 11  35 3  o 8.336376 3.178114  10.40740       10.27141 5.905967      65.0   9.309885       21.00189 10.75245       11.77584 9.355038 4.123668 8.565784 3.365042 0.7892532      5.322419 0.01 
1 1 1 11  35 4  o 7.786252 3.573852  -1.828371      17.69272 2.034454      32.2   -6.464402      22.22202 6.198951       29.24124 8.118164 3.818846 9.791422 4.530092 -1.673258      5.924974 0.00 
1 1 1 11  35 5  o 12.91373 3.335139  29.57009       12.11675 9.852419      -14.3  28.56941       22.79968 29.96396       14.30392 11.68220 4.652786 12.61423 3.769616 -0.9320326     5.988191 0.02 
1 1 1 11  35 6  o 10.42614 3.373463  19.25989       11.20971 7.515749      -148.3 29.10413       22.69538 16.08338       12.89202 11.77852 4.657850 9.679738 3.587848 2.098782       5.879475 0.01 
1 1 1 11  35 7  o 5.781614 2.698186  -6.296690      10.72683 8.783323      40.2   -33.89753      21.12651 3.290469       12.45121 6.375966 3.158903 7.417197 3.224334 -1.041232      4.513867 0.01 
1 1 1 11  36 0  o 8.655858 3.244420  12.59515       10.59989 14.25149      50.0   -0.8857281     22.34116 16.51138       12.04151 8.279025 3.873574 9.531028 3.478490 -1.252003      5.206196 0.03 
1 1 1 11  36 1  o 7.928404 3.271197  8.307386       11.73759 2.549853      1.4    11.40676       21.29931 6.955638       14.06620 9.259640 4.113578 8.024628 3.457638 1.235012       5.373712 0.00 
1 1 1 11  36 2  o 8.044360 3.665221  2.065999       18.16318 15.74331      -111.7 7.772561       23.16129 -7.048777      29.27173 9.103668 4.144394 8.669524 4.163018 0.4341440      5.874242 0.02 
1 1 1 11  36 3  o 12.06575 3.620392  27.78035       13.17362 16.12260      82.3   0.000000       0.000000 27.78035       13.17362 ?        ?        12.06575 3.620392 ?              ?        0.04 
1 1 1 12  0  0  f 146.5678 2.578679  3004.061       105.5221 109.9549      180.0  3004.061       105.5221 3004.061       105.5221 146.5678 2.578679 146.5678 2.578679 0.000000       0.000000 0.20 
1 1 1 12  0  1  o 265.1864 4.111248  9833.830       304.4391 355.9762      0.0    9833.830       304.4391 9833.830       304.4391 265.1864 4.111248 265.1864 4.111248 0.000000       0.000000 0.86 
1 1 1 12  0  2  o 258.1635 4.025088  9320.014       290.1638 50.15218      180.0  9320.014       290.1638 9320.014       290.1638 258.1635 4.025088 258.1635 4.025088 0.000000       0.000000 0.17 
1 1 1 12  0  3  f 70.44904 2.702844  696.4749       53.02132 19.61962      180.0  696.4749       53.02132 696.4749       53.02132 70.44904 2.702844 70.44904 2.702844 0.000000       0.000000 0.02 
1 1 1 12  0  4  o 236.1442 3.736344  7798.407       246.3712 51.20409      180.0  7798.407       246.3712 7798.407       246.3712 236.1442 3.736344 236.1442 3.736344 0.000000       0.000000 0.17 
1 1 1 12  0  5  o 178.3053 3.009443  4446.258       149.8243 3.933673      180.0  4446.258       149.8243 4446.258       149.8243 178.3053 3.009443 178.3053 3.009443 0.000000       0.000000 0.01 
1 1 1 12  0  6  o 87.56880 2.142441  1073.321       52.34574 17.65300      180.0  1073.321       52.34574 1073.321       52.34574 87.56880 2.142441 87.56880 2.142441 0.000000       0.000000 0.03 
1 1 1 12  0  7  o 455.5204 6.794893  29065.94       864.3377 124.9168      0.0    29065.94       864.3377 29065.94       864.3377 455.5204 6.794893 455.5204 6.794893 0.000000       0.000000 0.77 
1 1 1 12  0  8  o 155.0729 3.934863  3368.746       170.2331 93.97203      0.0    3368.746       170.2331 3368.746       170.2331 155.0729 3.934863 155.0729 3.934863 0.000000       0.000000 0.26 
1 1 1 12  0  9  o 25.61538 3.139028  95.76971       21.56326 30.96003      180.0  95.76971       21.56326 95.76971       21.56326 25.61538 3.139028 25.61538 3.139028 0.000000       0.000000 0.02 
1 1 1 12  0  10 o 27.02521 3.158100  106.2117       22.99513 43.14465      180.0  106.2117       22.99513 106.2117       22.99513 27.02521 3.158100 27.02521 3.158100 0.000000       0.000000 0.03 
1 1 1 12  0  11 o 69.76732 2.188261  682.2374       42.55912 85.86661      180.0  682.2374       42.55912 682.2374       42.55912 69.76732 2.188261 69.76732 2.188261 0.000000       0.000000 0.12 
1 1 1 12  0  12 o 119.0911 2.453036  1984.841       81.54138 44.77501      180.0  1984.841       81.54138 1984.841       81.54138 119.0911 2.453036 119.0911 2.453036 0.000000       0.000000 0.11 
1 1 1 12  0  13 o 87.38049 2.282393  1069.339       55.63467 23.43836      0.0    1069.339       55.63467 1069.339       55.63467 87.38049 2.282393 87.38049 2.282393 0.000000       0.000000 0.04 
1 1 1 12  0  14 o 34.92453 4.303169  178.3106       40.27979 12.65651      0.0    178.3106       40.27979 178.3106       40.27979 34.92453 4.303169 34.92453 4.303169 0.000000       0.000000 0.01 
1 1 1 12  0  15 o 218.3721 3.610422  6677.416       220.1396 56.61613      0.0    6677.416       220.1396 6677.416       220.1396 218.3721 3.610422 218.3721 3.610422 0.000000       0.000000 0.22 
1 1 1 12  0  16 o 56.88314 2.719750  455.5635       42.99771 46.91519      0.0    455.5635       42.99771 455.5635       42.99771 56.88314 2.719750 56.88314 2.719750 0.000000       0.000000 0.05 
1 1 1 12  0  17 o 29.57796 4.269707  129.9351       33.14829 0.4521700     180.0  129.9351       33.14829 129.9351       33.14829 29.57796 4.269707 29.57796 4.269707 0.000000       0.000000 0.00 
1 1 1 12  0  18 o 191.4117 4.742247  5150.515       253.2566 43.55383      180.0  5150.515       253.2566 5150.515       253.2566 191.4117 4.742247 191.4117 4.742247 0.000000       0.000000 0.16 
1 1 1 12  0  19 o 159.9464 2.997456  3586.064       133.8424 39.99867      0.0    3586.064       133.8424 3586.064       133.8424 159.9464 2.997456 159.9464 2.997456 0.000000       0.000000 0.14 
1 1 1 12  0  20 o 8.507506 5.420060  2.787292       28.40336 30.29386      0.0    2.787292       28.40336 2.787292       28.40336 8.507506 5.420060 8.507506 5.420060 0.000000       0.000000 0.01 
1 1 1 12  0  21 o 35.81706 3.500452  185.2235       34.20771 41.55581      0.0    185.2235       34.20771 185.2235       34.20771 35.81706 3.500452 35.81706 3.500452 0.000000       0.000000 0.04 
1 1 1 12  0  22 o 6.984994 4.717030  -12.14737      26.84583 55.04946      180.0  -12.14737      26.84583 -12.14737      26.84583 6.984994 4.717030 6.984994 4.717030 0.000000       0.000000 0.01 
1 1 1 12  0  23 o 29.46289 6.400446  139.9443       46.17850 5.271234      180.0  139.9443       46.17850 139.9443       46.17850 29.46289 6.400446 29.46289 6.400446 0.000000       0.000000 0.00 
1 1 1 12  0  24 o 48.96594 2.601041  339.9737       35.35303 13.59695      180.0  339.9737       35.35303 339.9737       35.35303 48.96594 2.601041 48.96594 2.601041 0.000000       0.000000 0.02 
1 1 1 12  0  25 o 19.35447 4.713762  61.79800       22.08335 21.31140      0.0    61.79800       22.08335 61.79800       22.08335 19.35447 4.713762 19.35447 4.713762 0.000000       0.000000 0.01 
1 1 1 12  0  26 o 6.968012 4.538968  -0.9852245     21.41238 48.54781      0.0    -0.9852245     21.41238 -0.9852245     21.41238 6.968012 4.538968 6.968012 4.538968 0.000000       0.000000 0.01 
1 1 1 12  0  27 f 15.68777 4.718161  43.51481       18.02059 12.98752      180.0  43.51481       18.02059 43.51481       18.02059 15.68777 4.718161 15.68777 4.718161 0.000000       0.000000 0.01 
1 1 1 12  0  28 o 4.486290 3.177363  -20.42372      16.49755 1.874339      0.0    -20.42372      16.49755 -20.42372      16.49755 4.486290 3.177363 4.486290 3.177363 0.000000       0.000000 0.00 
1 1 1 12  0  29 o 22.45887 5.612490  85.74643       30.46691 11.47936      180.0  85.74643       30.46691 85.74643       30.46691 22.45887 5.612490 22.45887 5.612490 0.000000       0.000000 0.01 
1 1 1 12  1  0  o 369.8359 3.921790  19117.12       405.2325 172.4364      -102.5 19097.20       572.4562 19137.12       573.7164 369.5483 5.544472 369.9340 5.550885 -0.3856812     7.845603 0.63 
1 1 1 12  1  1  f 168.8439 2.015411  3983.023       95.07356 95.00101      73.5   3987.625       134.5871 3978.439       134.3219 168.9294 2.851592 168.7348 2.849255 0.1946259      4.031108 0.21 
1 1 1 12  1  2  o 320.4564 3.970968  14354.01       355.5300 74.37617      115.7  14379.47       436.4576 14303.80       612.9297 320.6931 4.871264 319.7096 6.861897 0.9834900      8.415155 0.31 
1 1 1 12  1  3  o 138.0884 1.783194  2664.107       68.79652 87.14380      -158.8 2628.438       96.26705 2701.338       98.35242 137.1520 2.512260 139.0407 2.531817 -1.888672      3.566728 0.16 
1 1 1 12  1  4  o 59.01953 1.644927  487.0418       27.09751 39.06769      120.4  468.2633       43.88187 498.6158       34.45054 57.82237 2.723962 59.70178 2.068495 -1.879410      3.420328 0.03 
1 1 1 12  1  5  o 300.7544 3.259361  12643.78       273.8768 90.15781      144.9  12752.40       390.5596 12538.69       384.1604 301.9473 4.629620 299.4095 4.592362 2.537811       6.520979 0.39 
1 1 1 12  1  6  o 215.2963 2.459143  6478.059       147.9215 242.0815      -84.4  6382.353       206.2754 6579.375       212.2371 213.6543 3.455611 216.9245 3.501886 -3.270142      4.919803 0.65 
1 1 1 12  1  7  o 217.1830 2.870812  6594.129       174.1973 10.22749      153.3  6567.527       301.6815 6607.436       213.3604 216.5813 4.985593 217.3616 3.513341 -0.7802734     6.099155 0.04 
1 1 1 12  1  8  o 154.0602 1.943282  3317.030       83.64446 32.14211      112.2  3297.762       117.6496 3336.723       118.9433 153.5793 2.741869 154.4832 2.755802 -0.9038849     3.887453 0.09 
1 1 1 12  1  9  f 75.95725 1.755334  806.3185       37.25116 89.40640      2.4    826.5848       45.55430 765.4158       64.71704 76.86897 2.123164 73.90407 3.141458 2.964905       3.791647 0.15 
1 1 1 12  1  10 o 72.99105 1.524874  744.5216       31.09672 71.27695      148.6  744.5284       43.70369 744.5147       44.25632 72.94691 2.146708 72.94478 2.173978 0.2136230E-02  3.055247 0.11 
1 1 1 12  1  11 o 102.2455 1.621190  1461.032       46.31149 28.50603      -21.3  1422.637       64.24733 1502.561       66.81688 100.8713 2.279693 103.6650 2.306976 -2.793678      3.243322 0.06 
1 1 1 12  1  12 o 174.1508 2.136308  4240.230       103.9442 65.51057      -52.4  4152.549       144.3273 4334.719       149.8253 172.2720 2.998631 176.0056 3.046828 -3.733566      4.274920 0.24 
1 1 1 12  1  13 o 177.6871 2.511013  4415.966       124.6567 72.57696      -118.3 4366.267       151.4628 4520.307       219.4604 176.6309 3.069224 179.5500 4.374816 -2.919159      5.344077 0.25 
1 1 1 12  1  14 o 230.5646 3.051434  7441.021       196.5656 104.4529      88.4   7394.090       239.5851 7537.665       343.8082 229.7227 3.732888 231.5886 5.313593 -1.865829      6.493745 0.41 
1 1 1 12  1  15 o 64.78523 1.971907  587.4087       35.65064 42.82967      -88.2  566.4230       58.51796 599.7949       44.95684 63.50740 3.309444 65.43161 2.463620 -1.924210      4.125754 0.05 
1 1 1 12  1  16 o 138.0252 2.235455  2665.045       86.20551 27.60559      15.3   2640.346       104.5386 2717.531       152.3943 137.3375 2.724435 139.1209 3.924639 -1.783340      4.777587 0.07 
1 1 1 12  1  17 o 111.5236 2.096286  1739.906       65.31731 55.76027      -110.1 1745.675       113.8538 1737.076       79.74577 111.4886 3.660119 111.3942 2.562326 0.9440613E-01  4.467884 0.11 
1 1 1 12  1  18 o 97.20280 1.796223  1321.602       48.78090 86.97559      32.2   1268.361       67.94872 1378.225       70.07357 95.12730 2.558939 99.16798 2.531204 -4.040688      3.599328 0.16 
1 1 1 12  1  19 o 14.16367 5.027388  24.63222       24.94906 25.93253      89.0   42.66587       30.81055 -9.712836      42.51965 17.49886 5.586246 13.43878 5.897528 4.060080       8.123238 0.01 
1 1 1 12  1  20 o 120.3152 1.877452  2027.270       63.11031 11.16263      30.0   2115.074       91.32610 1947.016       87.31206 122.7375 2.663218 117.7625 2.653728 4.975006       3.759655 0.03 
1 1 1 12  1  22 o 64.13528 2.146905  578.2877       38.41564 33.91314      -8.3   552.7682       45.91392 637.8465       70.14255 62.60227 2.630951 66.92877 3.766289 -4.326504      4.594217 0.06 
1 1 1 12  1  23 o 37.65468 2.163119  200.1129       22.66098 38.64712      -150.2 216.6946       32.31768 184.0744       31.78393 39.01340 2.987669 35.88677 3.203676 3.126629       4.380606 0.04 
1 1 1 12  1  25 o 48.28153 1.894240  328.9448       25.50253 12.60666      -53.2  339.5482       42.46893 322.9648       31.89307 48.63320 3.142379 47.69507 2.401105 0.9381294      3.954726 0.02 
1 1 1 12  1  26 o 13.59617 3.541087  27.76377       13.58255 39.29725      -138.9 33.71817       19.37284 22.00707       19.04851 14.94091 4.367094 12.68369 4.401217 2.257222       6.200179 0.02 
1 1 1 12  1  27 o 40.03469 1.855160  227.0246       20.69409 36.24068      66.1   196.4860       25.13818 291.2323       36.45045 37.04919 2.442154 44.91684 2.920411 -7.867649      3.806956 0.05 
1 1 1 12  1  28 o 15.36875 3.032658  35.24099       12.55923 18.65399      -149.2 33.77208       17.67804 36.73793       17.84602 14.83176 4.119475 15.45086 4.075961 -0.6191044     5.795130 0.01 
1 1 1 12  2  0  o 143.0177 2.068255  2857.746       82.64274 11.82819      83.9   2984.066       104.5040 2646.872       135.0233 146.1387 2.559510 137.5761 3.515691 8.562607       4.348698 0.02 
1 1 1 12  2  1  f 254.6605 2.804493  9062.029       199.5385 142.6145      156.4  9295.989       288.9096 8848.638       275.9187 257.8893 4.009754 251.6106 3.925015 6.278717       5.611049 0.44 
1 1 1 12  2  2  o 339.0004 3.623539  16061.95       343.1974 156.2804      160.6  16229.70       490.5476 15901.13       480.3229 340.6789 5.153770 337.2164 5.098164 3.462494       7.249319 0.58 
1 1 1 12  2  3  o 128.7433 2.437906  2316.007       87.69051 77.52040      -104.3 0.000000       0.000000 2316.007       87.69051 ?        ?        128.7433 2.437906 ?              ?        0.13 
1 1 1 12  2  4  o 353.1541 3.768639  17434.88       371.8430 96.75670      82.6   17305.33       521.7040 17568.63       530.1281 351.7163 5.309099 354.3777 5.354311 -2.661316      7.540238 0.44 
1 1 1 12  2  5  o 147.0094 2.170510  3019.926       89.14926 41.51390      -126.9 2977.253       154.6794 3041.151       109.0906 145.8744 3.798502 147.5147 2.646921 -1.640366      4.629774 0.10 
1 1 1 12  2  6  o 424.8498 5.178505  25265.35       614.6823 132.9883      61.6   25361.08       1067.074 25217.81       751.9800 424.7950 8.990927 424.2365 6.344355 0.5585632      11.00398 0.69 
1 1 1 12  2  7  o 222.5660 2.531177  6924.023       157.3954 98.45094      -74.2  6887.573       221.4127 6961.259       223.7878 221.9137 3.571146 223.0962 3.590324 -1.182449      5.063942 0.35 
1 1 1 12  2  8  o 73.53445 1.496160  755.5735       30.73828 68.07719      176.1  774.8063       43.72518 736.7825       43.22021 74.42516 2.104929 72.57311 2.133891 1.852051       2.997368 0.10 
1 1 1 12  2  9  o 188.3073 2.233609  4957.063       117.5128 33.85197      149.1  4979.292       166.6063 4935.056       165.7732 188.6617 3.160800 187.8219 3.159055 0.8397522      4.468812 0.14 
1 1 1 12  2  10 o 159.1231 2.309087  3540.069       102.6560 117.3575      140.6  3563.796       125.8448 3492.878       177.4748 159.6225 2.821827 157.8730 4.026917 1.749466       4.917191 0.37 
1 1 1 12  2  11 o 64.83915 1.758388  588.0329       31.82452 73.46159      89.7   607.9371       39.70912 552.2910       53.21167 65.90754 2.159390 62.75457 3.044024 3.152966       3.732164 0.10 
1 1 1 12  2  12 o 140.1609 1.872558  2746.070       73.32851 52.90970      -28.2  2754.313       103.5751 2737.787       103.8297 140.3267 2.641825 139.9041 2.656319 0.4225922      3.746368 0.16 
1 1 1 12  2  13 o 89.41972 1.863079  1117.748       46.54526 63.56491      51.6   1213.054       80.85460 1070.510       56.92324 93.04521 3.114673 87.46195 2.331563 5.583260       3.890678 0.11 
1 1 1 12  2  14 o 158.6747 2.036293  3520.353       90.27317 81.90931      -128.7 3517.334       127.0788 3523.429       128.2605 158.5365 2.869016 158.6714 2.893234 -0.1348877     4.074563 0.24 
1 1 1 12  2  15 o 136.2911 1.899556  2597.153       72.33200 69.53148      -47.0  2598.532       101.8905 2595.753       102.7001 136.2683 2.676258 136.1934 2.699007 0.7492065E-01  3.800920 0.17 
1 1 1 12  2  16 o 152.6191 2.878893  3261.518       122.7567 71.96760      137.9  0.000000       0.000000 3261.518       122.7567 ?        ?        152.6191 2.878893 ?              ?        0.19 
1 1 1 12  2  17 o 102.9888 1.782169  1483.239       51.28018 38.12147      -24.8  1450.745       71.37439 1517.907       73.72496 101.8026 2.509417 104.1303 2.534117 -2.327713      3.566360 0.07 
1 1 1 12  2  18 o 101.3017 1.796677  1435.449       50.85080 60.46112      111.7  1415.729       71.04818 1456.161       72.81205 100.5065 2.532177 101.9290 2.558810 -1.422523      3.599921 0.12 
1 1 1 12  2  19 o 71.52718 1.807614  716.4258       36.09437 80.14954      -146.2 743.7784       51.45956 689.9368       50.64058 72.79693 2.533990 70.10184 2.590035 2.695091       3.623450 0.13 
1 1 1 12  2  20 o 63.80131 2.102165  571.0743       37.42086 43.76573      -118.6 582.9026       46.32193 548.8535       63.49003 64.39046 2.580088 62.27470 3.665285 2.115768       4.482317 0.07 
1 1 1 12  2  21 f 48.05842 2.402490  325.1297       32.15604 13.26167      -25.9  386.6123       39.34636 201.4755       55.79982 52.36636 2.698413 37.08704 5.556011 15.27932       6.176625 0.02 
1 1 1 12  2  22 o 29.97450 2.746213  127.6476       22.74306 41.18782      130.3  111.2103       31.57982 145.3589       32.78089 27.63225 4.224527 31.78502 3.764357 -4.152771      5.658358 0.03 
1 1 1 12  2  23 o 49.49342 1.899709  344.5934       26.22034 21.50354      74.6   375.4657       37.17161 314.0199       36.99136 51.51517 2.590967 47.04186 2.827576 4.473309       3.835140 0.03 
1 1 1 12  2  24 o 50.67417 2.066402  362.3659       29.19445 41.38793      -18.4  322.5517       45.71501 389.7865       37.93835 47.36374 3.478906 52.40835 2.599107 -5.044617      4.342597 0.07 
1 1 1 12  2  25 o 21.13113 3.418507  65.63425       19.49345 41.02729      -160.6 53.91139       37.89089 69.85374       22.73255 18.90217 6.208075 21.66717 3.898550 -2.764999      7.330681 0.03 
1 1 1 12  2  26 o 30.41312 2.057048  131.4334       17.37614 29.28278      -115.6 131.5781       24.50386 131.2870       24.64389 30.16646 2.944818 30.12537 2.966408 0.4108620E-01  4.179896 0.03 
1 1 1 12  2  27 o 9.492554 3.490089  10.81349       12.15654 24.38813      19.6   28.73170       17.16809 -7.204643      17.21590 13.81058 4.130450 8.060858 3.630696 5.749720       5.499325 0.01 
1 1 1 12  2  28 o 18.28828 3.766404  50.85535       18.60354 25.49913      101.8  50.85535       18.60354 0.000000       0.000000 18.28828 3.766404 ?        ?        ?              ?        0.01 
1 1 1 12  3  0  o 313.2022 3.884279  13710.74       339.8960 249.5220      156.7  13718.82       416.3770 13694.60       588.4597 313.2529 4.757523 312.8515 6.732365 0.4013672      8.243711 0.72 
1 1 1 12  3  1  o 68.24506 1.370372  650.6588       26.12886 80.05949      -53.2  671.0945       36.77168 629.8176       37.13456 69.28020 1.901535 67.11138 1.982658 2.168816       2.747138 0.08 
1 1 1 12  3  2  o 196.1077 2.267104  5373.518       124.2158 40.07211      -35.6  5427.314       177.1825 5321.523       174.1911 197.0665 3.218083 195.1370 3.195034 1.929520       4.534788 0.11 
1 1 1 12  3  3  o 339.6921 3.634511  16129.02       344.9390 114.7056      -11.5  16271.26       491.8412 15991.35       483.8907 341.0844 5.161218 338.1409 5.121990 2.943481       7.271379 0.48 
1 1 1 12  3  4  o 357.0536 4.402784  17827.66       439.2095 147.1858      2.3    18413.52       787.4216 17563.06       529.1760 362.4787 7.775244 354.3077 5.345751 8.170929       9.435649 0.61 
1 1 1 12  3  5  o 299.2162 3.245934  12515.49       271.3536 54.38426      -109.5 12560.46       385.0959 12471.13       382.4218 299.6502 4.599848 298.5841 4.584217 1.066101       6.494124 0.25 
1 1 1 12  3  6  o 395.5546 4.195818  21887.56       463.6965 195.9567      150.6  21551.07       645.0527 22247.37       667.0313 392.2386 5.886187 398.5052 5.991029 -6.266571      8.398787 0.79 
1 1 1 12  3  7  o 273.2077 3.465124  10439.50       264.4981 90.18631      99.0   10022.21       437.7406 10679.45       331.9477 267.3986 5.859316 276.2417 4.301002 -8.843140      7.268439 0.40 
1 1 1 12  3  8  o 332.5857 3.582246  15476.50       332.8663 157.9708      -111.2 15505.24       471.5439 15447.94       469.9482 332.6310 5.073978 332.0174 5.066154 0.6135864      7.170158 0.73 
1 1 1 12  3  9  o 86.02081 1.526383  1034.037       36.68410 45.51896      36.2   1049.833       51.95618 1018.335       51.80248 86.66087 2.145870 85.32251 2.174855 1.338356       3.055283 0.09 
1 1 1 12  3  10 o 155.2564 2.262719  3370.043       98.15015 59.79382      2.9    3373.571       120.2953 3363.017       169.7574 155.3058 2.772364 154.9178 3.925241 0.3879852      4.805572 0.20 
1 1 1 12  3  11 f 109.3845 1.665532  1672.247       50.90019 89.04276      179.1  1683.116       72.05334 1661.420       71.91433 109.7133 2.350629 109.0034 2.361373 0.7098846      3.331897 0.20 
1 1 1 12  3  12 o 91.05562 1.845114  1158.960       46.93976 65.19303      159.2  1188.302       57.69774 1101.526       80.72179 92.18731 2.240149 88.65154 3.264646 3.535767       3.959315 0.13 
1 1 1 12  3  13 o 143.3051 1.910035  2870.926       76.47401 42.45047      -126.4 2857.314       107.2008 2885.031       109.1261 142.9140 2.684802 143.6028 2.719913 -0.6887665     3.821792 0.12 
1 1 1 12  3  14 o 190.1413 2.296336  5056.382       121.9895 40.32358      26.6   5066.396       172.4371 5046.349       172.6015 190.2191 3.244635 189.8411 3.254195 0.3780212      4.595372 0.14 
1 1 1 12  3  15 o 25.20551 3.441957  90.64764       23.60627 24.99490      -58.8  64.24397       27.27420 169.4877       47.12954 20.97320 4.763477 34.36289 5.060346 -13.38969      6.949663 0.01 
1 1 1 12  3  16 o 153.1743 2.032733  3281.500       86.99151 35.13940      37.2   3188.359       119.9315 3384.910       126.3700 150.8983 2.844712 155.4715 2.909257 -4.573273      4.068927 0.10 
1 1 1 12  3  17 o 84.27721 1.993664  993.5325       46.94322 89.29775      -175.6 1045.190       80.79848 967.2106       57.67620 86.26989 3.358641 83.08545 2.487426 3.184441       4.179445 0.14 
1 1 1 12  3  18 o 85.13313 1.775567  1013.805       42.23247 60.82603      -105.0 998.2758       58.88247 1030.256       60.60629 84.38691 2.500226 85.72515 2.533234 -1.338242      3.559270 0.10 
1 1 1 12  3  19 o 15.89652 4.588746  36.49540       21.51020 41.69591      -15.4  50.46024       28.94747 19.27734       32.14288 18.62492 5.306592 14.44284 5.592065 4.182082       7.709157 0.01 
1 1 1 12  3  20 o 98.32782 2.073810  1354.928       56.97130 30.25307      -2.1   1350.683       68.66740 1364.304       102.0527 98.06999 2.508189 98.25230 3.724413 -0.1823044     4.490241 0.08 
1 1 1 12  3  21 o 66.75182 2.051576  625.4825       38.21605 36.49587      82.3   608.6765       47.33526 656.9437       64.76476 65.75494 2.581608 68.12392 3.413613 -2.368980      4.279890 0.07 
1 1 1 12  3  22 o 57.21079 1.905149  459.7311       30.40965 25.15071      -126.5 451.8280       42.21640 468.2543       43.84109 56.56617 2.678856 57.57489 2.733249 -1.008728      3.827129 0.04 
1 1 1 12  3  23 o 31.45998 2.717072  140.8765       23.64816 25.67895      -128.2 142.5033       37.39771 139.7925       30.52599 31.18239 4.416055 31.12909 3.574675 0.5329895E-01  5.681535 0.03 
1 1 1 12  3  24 o 47.39753 1.870535  316.5469       24.72173 17.11422      129.2  342.9126       35.14488 290.7236       34.78156 49.15151 2.568169 45.18710 2.768300 3.964405       3.776106 0.03 
1 1 1 12  3  25 o 43.39428 1.762019  265.5252       21.31816 33.20563      120.6  273.5165       30.25150 257.6420       30.04642 43.84568 2.479608 42.53116 2.540141 1.314518       3.549757 0.05 
1 1 1 12  3  26 o 28.39282 2.467236  115.5249       19.37765 21.49146      132.3  147.7550       38.93381 104.9122       22.34134 31.26122 4.594674 26.87466 3.028119 4.386551       5.502775 0.02 
1 1 1 12  3  27 o 18.66011 3.232920  51.71754       16.24433 47.04860      -12.9  57.59227       19.36642 37.77426       29.83580 19.56221 3.678391 15.97462 5.509931 3.587590       6.624945 0.03 
1 1 1 12  3  28 o 12.30582 3.968892  22.19565       15.52387 12.47476      136.9  -17.08627      27.08587 41.41112       18.94401 9.482615 4.377551 16.36828 4.140238 -6.885668      6.025323 0.00 
1 1 1 12  4  0  o 226.1391 2.529547  7145.540       159.8193 136.2636      81.7   7105.923       224.8513 7185.990       227.2044 225.4849 3.569169 226.7512 3.586380 -1.266281      5.059752 0.40 
1 1 1 12  4  1  o 150.7233 1.865664  3173.954       78.56419 171.3418      -68.0  3167.858       110.8779 3180.100       111.3366 150.5683 2.635728 150.8589 2.641534 -0.2905426     3.731590 0.34 
1 1 1 12  4  2  o 161.2473 2.264423  3632.951       102.0142 50.19098      -1.1   3730.219       127.5687 3460.413       169.9031 163.3824 2.794655 157.3390 3.865040 6.043320       4.769553 0.11 
1 1 1 12  4  3  o 459.5722 9.701586  29638.85       1245.682 156.9272      171.2  29638.85       1245.682 0.000000       0.000000 459.5722 9.701586 ?        ?        ?              ?        0.71 
1 1 1 12  4  4  o 251.6938 2.787071  8853.593       195.9889 130.2082      -57.2  8950.398       279.7304 8760.251       274.6788 253.0088 3.957248 250.3085 3.927704 2.700287       5.575542 0.45 
1 1 1 12  4  5  o 103.0287 1.565131  1483.103       45.05259 172.9834      66.8   1475.954       63.29044 1490.446       64.14615 102.7715 2.204219 103.2745 2.223140 -0.5029984     3.130644 0.28 
1 1 1 12  4  6  o 278.2034 3.046132  10820.50       236.7674 102.7432      -91.9  10672.98       329.9959 10977.00       339.9031 276.1952 4.276433 280.0943 4.343503 -3.899109      6.095400 0.46 
1 1 1 12  4  7  f 257.1643 2.851501  9246.468       204.8779 39.55433      -106.4 9293.790       290.9994 9199.956       288.4989 257.7098 4.041573 256.4071 4.027201 1.302704       5.705493 0.18 
1 1 1 12  4  8  o 122.2100 1.951715  2087.423       66.63984 10.92022      69.3   2005.206       109.7467 2135.442       83.87248 119.6796 3.285274 123.5908 2.428973 -3.911179      4.085699 0.03 
1 1 1 12  4  9  o 88.16232 1.758852  1086.307       43.32346 12.14764      27.1   1076.299       52.66449 1107.256       76.19653 87.74508 2.148248 88.91241 3.071955 -1.167336      3.748583 0.02 
1 1 1 12  4  10 o 38.48128 1.789059  207.4165       19.18204 98.33137      29.1   235.3254       26.41149 176.2619       27.90508 40.96013 2.317373 35.38398 2.846711 5.576157       3.670692 0.08 
1 1 1 12  4  11 o 41.42856 1.765094  240.3297       20.38365 35.09084      -13.1  254.8895       27.98477 223.8755       29.74979 42.62937 2.358840 39.91721 2.683138 2.712162       3.572584 0.03 
1 1 1 12  4  12 o 99.57137 1.865379  1385.920       51.89344 21.67742      -115.2 1369.269       86.07057 1395.430       65.04537 98.86356 3.119979 99.89381 2.330596 -1.030251      3.894348 0.05 
1 1 1 12  4  13 o 97.24022 2.375358  1322.441       64.53360 46.92269      157.1  1272.064       89.68645 1376.526       92.92845 95.25454 3.375339 99.09462 3.361375 -3.840080      4.763586 0.09 
1 1 1 12  4  14 o 95.22999 1.662819  1267.654       44.24146 64.07401      83.1   1277.797       61.89265 1257.057       63.26363 95.58198 2.317674 94.76934 2.391236 0.8126373      3.330108 0.11 
1 1 1 12  4  15 o 70.07000 1.717851  686.3931       33.63012 49.04120      -111.6 711.0369       46.61343 659.6404       48.56703 71.25519 2.344636 68.61362 2.537870 2.641563       3.455156 0.06 
1 1 1 12  4  16 o 39.94767 2.203733  223.9250       24.50053 22.29437      -146.9 181.7209       32.27633 281.3088       37.63580 35.86464 3.256589 44.71199 3.030683 -8.847351      4.448642 0.02 
1 1 1 12  4  17 o 172.4398 2.187404  4160.858       105.3846 52.34377      -100.3 4125.422       147.2573 4198.060       150.8815 171.5645 3.072123 173.0592 3.120545 -1.494751      4.379012 0.17 
1 1 1 12  4  18 o 126.5195 2.223765  2240.996       78.60625 35.99787      -31.5  2224.824       138.4176 2248.695       95.49989 125.7082 3.945984 126.6715 2.698442 -0.9633560     4.780416 0.09 
1 1 1 12  4  19 o 142.7779 1.998506  2854.519       79.72184 63.78173      78.7   2895.168       112.9886 2814.220       112.5004 143.6235 2.815778 141.5948 2.843780 2.028687       4.001961 0.21 
1 1 1 12  4  21 f 63.09885 1.811480  558.4183       31.90187 38.90366      -99.6  577.0146       44.70770 539.1267       45.53582 64.02647 2.504091 61.85901 2.640826 2.167465       3.639291 0.07 
1 1 1 12  4  22 o 68.12727 2.433097  653.9933       46.23740 29.57222      84.5   645.4854       65.42673 662.4819       65.35244 67.37781 3.487450 68.27842 3.436895 -0.9006119     4.896382 0.06 
1 1 1 12  4  23 o 36.15313 2.155008  184.6232       21.66858 25.64619      44.9   152.9938       29.56554 221.3287       31.84978 32.64855 3.285882 39.42654 2.911942 -6.777992      4.390493 0.03 
1 1 1 12  4  24 o 25.57101 2.560441  93.47807       18.04673 41.87469      -127.1 96.06064       25.28232 90.79522       25.76847 25.64007 3.630729 24.85293 3.834274 0.7871361      5.280517 0.04 
1 1 1 12  4  26 o 31.33073 2.391324  140.3402       20.77427 18.99670      176.3  150.6757       24.99927 117.2759       37.34504 32.33828 2.794326 27.56372 5.034827 4.774559       5.758276 0.02 
1 1 1 12  4  27 o 7.379716 3.338559  -7.059346      14.74434 29.91119      -109.3 -30.36455      26.64446 3.227194       17.70171 8.533053 4.063016 9.412855 3.960406 -0.8798018     5.673880 0.01 
1 1 1 12  4  28 o 24.43618 2.584451  86.51601       17.37756 15.62092      1.5    70.54506       29.35477 95.13258       21.56159 21.04388 5.056039 25.44673 3.096427 -4.402845      5.928861 0.01 
1 1 1 12  5  0  o 244.2597 2.699742  8337.002       184.2404 107.3298      -8.5   8442.522       263.8279 8236.560       257.4016 245.7643 3.842298 242.7496 3.795262 3.014618       5.400673 0.36 
1 1 1 12  5  1  o 288.4803 3.617233  11631.93       291.5435 92.24677      -177.1 11458.32       499.2735 11721.76       359.1321 286.1636 6.244723 289.5517 4.439328 -3.388092      7.661867 0.36 
1 1 1 12  5  2  o 119.3941 2.320003  1991.841       77.38951 122.6799      109.7  0.000000       0.000000 1991.841       77.38951 ?        ?        119.3941 2.320003 ?              ?        0.21 
1 1 1 12  5  3  o 301.9382 3.768232  12745.23       317.8824 73.77124      -171.3 12799.94       390.9669 12638.53       546.0307 302.5272 4.625566 300.4452 6.504904 2.081940       7.981832 0.32 
1 1 1 12  5  4  o 205.1705 3.328502  5884.621       190.7984 93.21117      -101.7 5884.621       190.7984 0.000000       0.000000 205.1705 3.328502 ?        ?        ?              ?        0.30 
1 1 1 12  5  5  o 69.10920 1.451754  667.3023       28.03108 96.37399      122.2  673.9789       38.86991 660.0676       40.46186 69.42001 2.006198 68.69499 2.110695 0.7250214      2.912021 0.12 
1 1 1 12  5  6  o 195.1255 2.277359  5321.314       124.1527 125.5786      79.4   5220.355       172.1830 5430.648       179.1830 193.2206 3.189525 197.0702 3.254356 -3.849533      4.556743 0.42 
1 1 1 12  5  7  o 310.3334 3.362562  13471.09       291.5477 56.84985      -65.5  13320.65       407.1675 13629.38       417.6538 308.4003 4.725497 311.9423 4.792161 -3.541992      6.730166 0.32 
1 1 1 12  5  8  o 157.4337 2.270790  3464.895       99.88156 101.2194      95.3   3524.310       123.6763 3353.468       169.3699 158.7486 2.788470 154.7213 3.921256 4.027206       4.811633 0.34 
1 1 1 12  5  9  o 84.39984 1.742710  995.5753       41.09391 29.59680      148.2  1037.551       68.52550 972.0024       51.35238 86.07867 2.853293 83.35336 2.207033 2.725311       3.607253 0.06 
1 1 1 12  5  10 o 110.8887 1.666612  1718.535       51.63362 105.0703      -103.3 1686.711       71.54749 1753.123       74.58939 109.8325 2.331592 111.9716 2.384287 -2.139023      3.334838 0.25 
1 1 1 12  5  11 o 110.9384 1.669871  1720.150       51.75776 87.17723      8.4    1716.662       72.40527 1723.794       74.01430 110.7986 2.338971 111.0263 2.386047 -0.2276306     3.341259 0.21 
1 1 1 12  5  12 o 76.18020 1.862731  811.2610       39.64634 73.39989      57.6   831.8740       70.51435 801.7328       47.94164 77.01715 3.284563 75.68511 2.269774 1.332039       3.992522 0.12 
1 1 1 12  5  13 o 234.7349 2.676228  7708.975       175.5139 113.3252      144.2  7623.500       245.0276 7799.045       251.5285 233.2575 3.759832 235.9172 3.816074 -2.659668      5.357122 0.46 
1 1 1 12  5  14 o 182.9701 2.570529  4683.956       131.4055 49.36196      -79.5  4617.671       158.4980 4829.682       235.0098 181.6039 3.123832 185.4921 4.534713 -3.888153      5.506537 0.17 
1 1 1 12  5  15 o 98.40636 1.709284  1353.838       46.99462 6.926309      150.1  1374.596       65.59389 1331.946       67.36224 99.12227 2.368543 97.53455 2.473990 1.587715       3.425000 0.01 
1 1 1 12  5  16 o 151.2695 2.011259  3200.521       85.00223 60.49247      -112.5 3208.171       119.1847 3192.601       121.2649 151.3601 2.818372 150.9850 2.874686 0.3751221      4.025797 0.16 
1 1 1 12  5  17 o 26.95957 3.133328  103.2573       23.16178 45.54939      138.6  112.9499       30.66198 90.37665       35.34668 28.07176 4.024446 24.85045 5.255453 3.221315       6.619361 0.02 
1 1 1 12  5  18 o 17.14017 4.442789  42.96016       21.44897 60.24454      39.7   93.99305       29.64211 -13.12752      31.07547 25.48635 4.316777 11.02080 4.927549 14.46554       6.550977 0.02 
1 1 1 12  5  19 o 28.43441 2.915101  114.7234       22.83089 49.31470      -121.1 103.4086       30.62238 128.8844       34.25819 26.73923 4.240352 29.92371 4.214261 -3.184481      5.978343 0.03 
1 1 1 12  5  20 o 83.75018 2.019574  983.0779       47.25594 58.97260      -155.7 967.6552       78.79077 991.7427       59.05691 82.76892 3.414529 84.00433 2.519122 -1.235405      4.243228 0.13 
1 1 1 12  5  21 o 11.74049 4.673101  10.58309       22.98524 33.52435      -0.2   -0.2299303     37.86514 16.89241       28.92392 13.28795 5.698451 13.56979 5.290486 -0.2818365     7.775705 0.01 
1 1 1 12  5  22 f 54.77814 1.850785  421.5506       28.28459 15.50756      161.7  424.5215       39.33067 418.3683       40.70565 54.82726 2.574772 54.40153 2.686446 0.4257317      3.721081 0.03 
1 1 1 12  5  23 o 43.28309 2.095626  264.2977       25.26681 48.53460      141.4  252.1202       31.59968 285.8851       42.07309 42.13532 2.698449 44.67371 3.396319 -2.538387      4.337811 0.07 
1 1 1 12  5  24 o 48.15688 1.790490  326.6451       24.04829 17.23489      12.2   342.4276       33.66195 310.1938       34.36787 49.13130 2.460108 46.69978 2.644880 2.431519       3.612135 0.03 
1 1 1 12  5  25 o 14.15704 4.256532  29.79152       18.19614 32.80490      -51.8  25.55585       20.75756 43.84717       37.81295 13.52357 4.597831 17.50774 6.191627 -3.984169      7.712088 0.02 
1 1 1 12  5  26 o 11.52425 3.704097  19.07371       13.52934 29.82656      105.0  32.42073       18.70824 4.440551       19.58889 14.63877 4.295057 10.01879 4.187465 4.619973       5.998531 0.01 
1 1 1 12  5  27 o 8.524653 3.639137  0.9436404      15.31526 23.57970      -104.7 -24.86455      28.12368 11.82371       18.26036 9.185094 4.312997 10.76882 4.202128 -1.583726      6.021613 0.01 
1 1 1 12  5  28 o 14.09193 4.359779  30.21724       18.91073 1.380840      112.5  0.000000       0.000000 30.21724       18.91073 ?        ?        14.09193 4.359779 ?              ?        0.00 
1 1 1 12  6  0  o 306.4158 3.815717  13124.35       326.6617 60.73556      130.3  12814.22       554.3234 13289.35       404.3264 302.5872 6.556948 308.2859 4.694264 -5.698669      8.064098 0.27 
1 1 1 12  6  1  o 410.7416 4.331768  23588.49       497.1010 116.0675      11.7   23725.61       707.3260 23454.66       698.7662 411.7501 6.148584 409.3969 6.109090 2.353210       8.667529 0.57 
1 1 1 12  6  2  o 238.6652 2.658389  7960.142       177.2632 79.45890      58.3   8086.298       254.4448 7841.171       247.0928 240.5030 3.786712 236.8321 3.734296 3.670868       5.318285 0.28 
1 1 1 12  6  3  o 245.0803 2.723090  8394.472       186.4581 108.9446      59.8   8314.872       261.2886 8477.067       266.1621 243.8616 3.835008 246.2266 3.869015 -2.365021      5.447620 0.40 
1 1 1 12  6  4  o 248.6727 3.182750  8644.775       221.1269 65.13556      89.6   8677.603       271.6992 8580.372       380.5629 249.0986 3.903968 247.5653 5.502066 1.533279       6.746384 0.27 
1 1 1 12  6  5  o 297.3137 3.229458  12359.42       268.2597 150.5548      -100.2 12337.51       377.9737 12381.66       380.7950 296.9189 4.556305 297.4468 4.582170 -0.5278320     6.461904 0.64 
1 1 1 12  6  6  o 127.4693 1.992158  2270.764       70.94801 120.4235      -127.4 2238.179       85.42336 2343.227       127.3866 126.5391 2.416246 129.3821 3.527315 -2.843010      4.275535 0.28 
1 1 1 12  6  7  o 136.9118 1.804946  2619.650       69.04243 30.22104      122.5  2641.341       97.34640 2597.695       97.93775 137.4497 2.534926 136.3077 2.571691 1.141968       3.611017 0.09 
1 1 1 12  6  8  o 258.3554 2.867771  9335.913       207.0012 71.53748      -178.2 9240.602       289.3384 9435.848       296.2726 256.8772 4.031528 259.5682 4.085349 -2.691010      5.739625 0.39 
1 1 1 12  6  9  o 183.1481 3.115134  4693.340       159.4006 60.61844      -134.0 0.000000       0.000000 4693.340       159.4006 ?        ?        183.1481 3.115134 ?              ?        0.25 
1 1 1 12  6  10 o 186.7422 2.227026  4875.802       116.1926 61.83506      131.7  4755.559       160.0390 5009.834       168.9666 184.3489 3.107238 189.2039 3.196392 -4.854950      4.457786 0.25 
1 1 1 12  6  11 o 305.2550 4.720924  13071.81       402.6248 24.52920      -102.1 0.000000       0.000000 13071.81       402.6248 ?        ?        305.2550 4.720924 ?              ?        0.17 
1 1 1 12  6  12 o 64.23545 1.566951  576.6960       28.12166 80.75341      -78.9  587.3241       38.70606 564.8135       40.92686 64.77534 2.141686 63.50979 2.310369 1.265556       3.150337 0.11 
1 1 1 12  6  13 f 120.0311 1.754160  2014.020       58.82659 54.48368      45.2   1960.788       80.47822 2075.095       86.20325 118.3970 2.432914 121.7925 2.533333 -3.395470      3.512384 0.13 
1 1 1 12  6  14 o 181.1454 2.548158  4591.200       128.9628 51.69753      168.5  4562.282       156.6259 4652.078       227.2518 180.5044 3.105739 182.0425 4.468109 -1.538132      5.441472 0.18 
1 1 1 12  6  15 o 102.1397 1.965105  1458.956       56.07782 52.56022      -108.7 1454.120       67.50788 1469.720       100.7250 101.9451 2.370158 102.3321 3.528291 -0.3870163     4.250469 0.10 
1 1 1 12  6  16 o 44.21830 2.339302  274.3758       28.79727 21.58626      44.7   265.9318       33.64006 297.5344       55.71062 43.48916 2.783238 45.80198 4.407914 -2.312820      5.213072 0.02 
1 1 1 12  6  17 o 113.7494 1.808462  1809.800       57.47373 72.61202      -178.5 1722.346       77.22821 1918.362       86.04498 110.9038 2.492406 117.0285 2.631621 -6.124657      3.624571 0.17 
1 1 1 12  6  18 o 61.56743 1.824165  530.8717       31.34346 28.89894      66.9   533.1428       42.44363 528.1477       46.48409 61.63396 2.469801 61.31369 2.720311 0.3202744      3.674236 0.04 
1 1 1 12  6  19 o 62.43514 1.859669  546.3087       32.40345 2.777308      149.9  582.8698       45.41308 508.3890       46.24917 64.40604 2.528647 60.10886 2.761318 4.297188       3.744187 0.00 
1 1 1 12  6  20 o 32.65245 2.931790  151.2139       26.46162 53.38998      -8.8   147.8314       44.02596 153.1269       33.10953 31.79987 5.129853 32.71918 3.685991 -0.9193153     6.316797 0.05 
1 1 1 12  6  21 o 26.98824 3.340467  104.4760       24.65072 26.74171      159.7  64.62492       41.09868 126.8682       30.80743 20.96292 6.416801 29.67594 3.802993 -8.713018      7.459095 0.02 
1 1 1 12  6  22 o 77.49007 1.741309  842.4000       37.69926 46.31685      41.2   880.6192       53.01215 803.2953       53.62270 79.04134 2.403339 75.44621 2.547556 3.595139       3.502297 0.11 
1 1 1 12  6  23 o 28.68076 2.361759  116.8468       18.75750 59.16854      -62.7  114.4740       25.29611 119.7450       27.95731 28.17235 3.274766 28.74296 3.557243 -0.5706158     4.835088 0.05 
1 1 1 12  6  24 o 25.24669 3.087143  92.21331       21.32322 25.87504      -177.4 94.96577       23.94291 81.65963       46.88328 25.52151 3.445791 22.73499 6.831711 2.786514       7.651520 0.02 
1 1 1 12  6  25 o 28.34623 2.218777  114.4566       17.43202 34.21515      -16.1  110.9654       24.21790 118.2101       25.11159 27.62402 3.196832 28.51838 3.207185 -0.8943596     4.528330 0.03 
1 1 1 12  6  26 o 12.94966 3.582160  25.18505       13.39714 28.09985      136.5  38.84451       18.98995 11.65013       18.90319 15.92784 4.205878 10.89180 4.268039 5.036040       5.992125 0.01 
1 1 1 12  6  27 o 18.64444 3.737588  52.69933       18.79084 7.730755      -50.7  0.000000       0.000000 52.69933       18.79084 ?        ?        18.64444 3.737588 ?              ?        0.00 
1 1 1 12  6  28 o 7.702479 3.384451  -2.458365      14.04333 7.171339      -68.6  8.158324       25.14298 -7.272133      16.93031 11.41222 4.755020 7.938782 3.585818 3.473442       5.955527 0.00 
1 1 1 12  7  1  o 267.5821 3.374038  10008.35       252.2423 11.64976      64.3   10612.31       460.4792 9749.433       301.5013 275.3555 5.985569 264.0602 4.086724 11.29532       7.247644 0.05 
1 1 1 12  7  2  o 159.9016 1.949767  3572.628       87.10570 95.78645      -141.8 3567.450       122.9418 3577.849       123.4317 159.7672 2.754236 159.9997 2.761194 -0.2324982     3.900001 0.25 
1 1 1 12  7  3  o 413.9358 4.372435  23968.20       505.6700 83.85940      159.7  24433.70       729.2872 23537.18       701.7578 417.6412 6.250064 409.9296 6.127272 7.711578       8.752528 0.52 
1 1 1 12  7  4  o 242.1884 2.699505  8198.769       182.6620 36.47572      175.0  8176.729       257.3945 8221.129       259.2619 241.7905 3.810212 242.4448 3.827499 -0.6542206     5.400691 0.16 
1 1 1 12  7  5  o 178.3206 2.457333  4444.690       122.4268 43.39434      95.5   4376.326       147.4087 4596.696       219.8047 176.9191 2.982205 181.2303 4.341056 -4.311157      5.266718 0.15 
1 1 1 12  7  6  o 252.2434 3.230431  8899.357       227.6622 67.38990      -45.1  8873.159       277.9450 8952.768       396.8568 251.7945 3.950952 252.6820 5.621453 -0.8874969     6.871008 0.32 
1 1 1 12  7  7  f 72.17721 1.991706  728.7138       40.12553 103.7629      -69.1  728.7138       40.12553 0.000000       0.000000 72.17721 1.991706 ?        ?        ?              ?        0.17 
1 1 1 12  7  8  o 43.88306 1.616701  269.4933       19.78766 112.8252      100.4  253.0310       25.63414 293.7662       31.12676 42.48815 2.166588 45.77028 2.442956 -3.282131      3.265293 0.12 
1 1 1 12  7  9  o 160.0806 1.998619  3582.266       89.38810 44.02582      -142.4 3536.520       124.2884 3631.281       128.6522 159.0027 2.797792 161.1141 2.858071 -2.111420      3.999526 0.16 
1 1 1 12  7  10 o 260.4319 3.357185  9494.666       244.2757 17.69267      91.6   9430.197       421.8318 9527.192       299.6260 259.0002 5.829460 260.7408 4.113009 -1.740631      7.134385 0.10 
1 1 1 12  7  11 o 33.49168 1.961993  157.3509       18.27844 69.56983      157.6  148.3994       23.96511 169.8006       28.26240 32.46147 2.665880 34.71065 2.941995 -2.249180      3.970170 0.05 
1 1 1 12  7  12 o 170.8426 2.428821  4082.420       115.9318 65.40519      -45.4  3943.572       190.4598 4164.145       146.1193 167.7231 4.064431 172.4838 3.032134 -4.760727      5.070842 0.23 
1 1 1 12  7  13 o 43.98318 1.813505  270.9084       22.23738 124.4422      42.9   286.5509       29.79815 251.2472       33.40718 45.19961 2.367887 42.27431 2.845044 2.925304       3.701509 0.11 
1 1 1 12  7  14 o 105.0381 1.704712  1542.418       50.02748 71.60872      -177.6 1501.180       68.19275 1590.476       73.61733 103.5890 2.356210 106.6177 2.471382 -3.028763      3.414594 0.15 
1 1 1 12  7  15 o 143.8248 2.238560  2894.008       89.95255 53.39414      163.7  2849.652       108.0047 2994.441       162.5197 142.6687 2.709587 146.0080 3.987726 -3.339355      4.821185 0.14 
1 1 1 12  7  16 o 90.27293 1.735847  1139.564       43.78041 65.52477      51.5   1161.988       59.44838 1112.990       64.71622 91.08919 2.337876 89.11988 2.601914 1.969307       3.497946 0.11 
1 1 1 12  7  17 o 74.96796 1.756346  786.1269       36.78718 76.35848      88.3   782.5890       49.49600 790.4932       54.98586 74.72183 2.373904 75.07063 2.625665 -0.3487930     3.539709 0.12 
1 1 1 12  7  18 o 134.8188 1.921777  2544.259       72.38763 53.35001      -99.3  2568.798       101.6433 2519.003       103.1157 135.3366 2.688145 134.0053 2.754179 1.331299       3.848588 0.16 
1 1 1 12  7  19 o 39.90580 2.674952  224.6100       29.65154 47.43787      115.7  267.1698       50.12609 201.7015       36.77590 43.25915 4.200195 37.66568 3.536027 5.593475       5.490458 0.05 
1 1 1 12  7  20 o 97.38572 1.753653  1328.599       47.71443 29.65398      48.2   1373.435       67.44612 1283.677       67.51071 98.88504 2.441268 95.54692 2.531208 3.338120       3.516647 0.08 
1 1 1 12  7  21 o 20.44100 3.586984  60.89160       19.73852 52.87004      -76.3  51.26487       26.86551 72.18382       29.09679 18.57747 5.046310 22.02538 4.858954 -3.447906      7.005332 0.03 
1 1 1 12  7  22 o 52.20104 2.157451  383.9515       31.39741 38.77139      126.0  337.8295       50.04556 413.8885       40.31945 48.54381 3.718255 54.07840 2.676898 -5.534588      4.581615 0.06 
1 1 1 12  7  23 o 55.75194 2.018230  438.2527       31.38516 34.38952      -42.0  459.4361       36.63699 379.8433       60.83638 57.00581 2.305082 51.06032 4.304562 5.945492       4.882894 0.06 
1 1 1 12  7  24 o 18.71110 3.083463  51.24096       15.55840 11.97869      28.4   51.11903       21.46562 51.37590       22.58265 18.38820 4.261634 18.39735 4.443830 -0.9149551E-02 6.157040 0.01 
1 1 1 12  7  25 o 7.576446 3.368485  -4.528324      14.31076 21.96004      167.4  16.65285       19.15187 -31.30583      21.53383 11.76982 4.371039 7.323678 3.530450 4.446143       5.618724 0.00 
1 1 1 12  7  26 o 11.37005 4.307342  14.86722       18.79419 27.91035      41.2   0.000000       0.000000 14.86722       18.79419 ?        ?        11.37005 4.307342 ?              ?        0.01 
1 1 1 12  7  27 o 10.89987 3.865708  15.77871       14.74852 19.97787      -132.2 25.17011       26.91094 11.74696       17.63237 13.87136 5.175558 10.62806 4.134346 3.243299       6.624138 0.01 
1 1 1 12  7  28 o 24.34659 3.186360  87.64120       21.15458 18.74904      -90.7  87.48428       30.33201 87.78983       29.51876 23.57420 4.769244 23.69174 4.625582 -0.1175404     6.643922 0.02 
1 1 1 12  8  0  o 113.4976 1.581187  1799.775       50.13958 85.12597      -68.7  1807.685       71.60395 1792.164       70.23211 113.7382 2.253304 113.2493 2.219674 0.4888611      3.162963 0.16 
1 1 1 12  8  1  o 257.0278 2.828564  9233.466       203.1220 129.0547      -137.2 9378.472       291.5764 9096.743       283.1258 258.9696 4.029887 255.0539 3.973166 3.915695       5.659155 0.50 
1 1 1 12  8  2  o 403.4888 4.923473  22782.97       555.0267 43.59427      -142.5 22190.95       932.6368 23107.62       690.6409 397.5436 8.396860 406.1644 6.086107 -8.620789      10.37053 0.30 
1 1 1 12  8  3  o 315.0113 3.393957  13875.44       298.7055 144.5917      -48.1  13886.46       422.5613 13864.43       422.3056 314.9861 4.801617 314.7361 4.802523 0.2500305      6.791152 0.65 
1 1 1 12  8  4  o 143.4645 2.116615  2876.453       84.83932 53.33723      138.1  2915.186       104.4998 2801.559       145.3101 144.4117 2.590014 141.4751 3.679371 2.936569       4.499550 0.15 
1 1 1 12  8  5  o 210.9469 3.421626  6224.587       201.6585 24.41428      -72.6  0.000000       0.000000 6224.587       201.6585 ?        ?        210.9469 3.421626 ?              ?        0.10 
1 1 1 12  8  6  o 49.49856 1.494597  342.6841       20.64571 40.14304      115.8  362.4098       28.07326 319.4488       30.46848 50.88219 1.978540 47.74815 2.290614 3.134048       3.026803 0.05 
1 1 1 12  8  7  o 106.4561 1.823045  1583.986       54.22239 26.65117      131.9  1570.692       65.63271 1612.568       96.23254 105.9950 2.216277 107.3047 3.213527 -1.309662      3.903670 0.07 
1 1 1 12  8  8  o 114.5488 2.315499  1834.693       74.10474 91.10893      37.1   1834.693       74.10474 0.000000       0.000000 114.5488 2.315499 ?        ?        ?              ?        0.25 
1 1 1 12  8  9  o 157.8903 2.828629  3487.580       124.7792 63.66681      63.5   0.000000       0.000000 3487.580       124.7792 ?        ?        157.8903 2.828629 ?              ?        0.23 
1 1 1 12  8  10 o 103.3714 1.606340  1493.487       46.39263 71.70110      -76.7  1479.707       64.38618 1508.367       66.90443 102.8689 2.240257 103.8573 2.305723 -0.9884033     3.214827 0.17 
1 1 1 12  8  11 f 150.9024 1.942515  3183.574       81.89764 24.05511      98.4   3150.944       113.8286 3218.592       117.9213 150.0709 2.714840 151.6673 2.782847 -1.596481      3.887749 0.08 
1 1 1 12  8  12 o 52.89531 1.622549  391.4525       23.95036 78.71715      -175.5 367.4340       31.24719 425.6594       37.29032 51.21195 2.188930 55.11057 2.427826 -3.898617      3.268907 0.09 
1 1 1 12  8  13 o 119.4943 2.422478  1997.562       80.87569 47.08339      25.3   2123.609       114.9959 1874.199       113.7650 123.0812 3.347213 115.5995 3.526551 7.481689       4.862139 0.11 
1 1 1 12  8  14 o 161.7247 2.381537  3659.437       107.6080 126.7432      66.7   3672.496       130.9546 3632.287       188.8221 161.9526 2.894156 160.8028 4.206505 1.149765       5.105959 0.37 
1 1 1 12  8  16 o 98.51978 2.528174  1359.996       69.53160 31.46381      -53.5  0.000000       0.000000 1359.996       69.53160 ?        ?        98.51978 2.528174 ?              ?        0.07 
1 1 1 12  8  17 o 72.07089 1.745795  726.6202       35.15312 74.59694      147.1  739.8290       47.23267 710.2186       52.63259 72.64633 2.330130 71.13892 2.652760 1.507408       3.530813 0.11 
1 1 1 12  8  18 o 106.3012 2.521114  1584.634       74.87581 24.30879      -109.9 1613.904       107.4413 1556.995       104.4048 107.0064 3.598893 105.1107 3.560327 1.895691       5.062407 0.06 
1 1 1 12  8  19 o 42.96695 2.099959  259.4062       25.13267 26.19599      -18.5  274.1459       33.74179 241.0374       37.66726 44.08381 2.753290 41.23417 3.297058 2.849644       4.295485 0.03 
1 1 1 12  8  20 o 46.66880 1.981142  305.9674       25.77294 12.29350      122.8  321.5390       34.79183 287.0316       38.36673 47.74565 2.618171 45.01974 3.068633 2.725906       4.033773 0.02 
1 1 1 12  8  21 o 31.91349 2.441808  144.1493       21.60657 24.63149      -79.9  115.9651       28.83895 180.2133       32.62218 28.33633 3.733457 35.52465 3.325445 -7.188314      4.999728 0.02 
1 1 1 12  8  22 f 44.28520 2.271804  276.9668       28.01473 30.82648      -19.7  297.9374       32.20767 211.7879       56.78152 45.87860 2.522393 37.66144 5.563608 8.217159       6.108698 0.04 
1 1 1 12  8  23 o 23.09792 3.373443  77.79089       21.12776 35.21918      160.5  81.14400       34.56503 75.79082       26.69533 22.96228 5.466799 22.48716 4.406681 0.4751282      7.021733 0.03 
1 1 1 12  8  24 f 32.90813 2.046648  153.4602       18.72415 48.53518      108.4  146.8961       25.27802 161.4403       27.87144 31.97793 2.859463 33.48621 3.011207 -1.508287      4.152577 0.06 
1 1 1 12  8  26 f 25.86544 2.531775  96.47034       18.06192 18.69431      123.9  104.1943       31.88354 92.82015       21.91811 26.05479 4.545150 25.13890 3.192565 0.9158840      5.554356 0.02 
1 1 1 12  8  27 o 19.51114 3.034288  56.29859       16.00317 12.49586      -153.3 62.90618       29.03726 53.41607       19.17874 19.80667 5.186874 18.72375 3.796284 1.082924       6.427708 0.01 
1 1 1 12  8  28 o 25.94088 3.046311  98.97636       21.65826 15.79893      -13.3  69.51381       29.88264 131.5797       31.43511 20.74862 5.173042 29.51687 3.907742 -8.768251      6.483118 0.01 
1 1 1 12  9  0  o 227.3680 2.546256  7225.033       161.7493 78.55712      -56.7  7327.053       232.0435 7128.611       225.5891 228.9133 3.628169 225.7951 3.575960 3.118134       5.094222 0.32 
1 1 1 12  9  1  o 157.0340 1.925110  3445.831       84.46175 104.8419      -37.8  3434.967       119.3084 3456.747       119.5859 156.7634 2.724053 157.2597 2.721772 -0.4962921     3.850780 0.30 
1 1 1 12  9  2  o 246.4479 2.732599  8490.106       188.1533 70.60155      87.6   8591.937       269.2705 8392.950       263.0175 247.8389 3.888736 244.9559 3.843138 2.882996       5.467355 0.33 
1 1 1 12  9  3  o 188.2396 3.093149  4954.650       162.6757 197.8153      35.3   4873.605       223.7762 5045.480       236.9008 186.6123 4.292032 189.8601 4.466035 -3.247818      6.194110 0.61 
1 1 1 12  9  4  o 131.2469 1.735592  2407.185       63.64255 125.8269      54.4   2425.072       90.00182 2389.296       90.00648 131.7112 2.445782 130.7354 2.464165 0.9758301      3.471881 0.32 
1 1 1 12  9  5  o 217.0518 2.469018  6586.648       149.7264 87.00611      88.5   6713.053       214.9820 6467.579       208.6503 219.0324 3.513038 214.9945 3.473608 4.037964       4.940383 0.38 
1 1 1 12  9  6  o 114.3884 1.634389  1828.634       52.23339 98.58620      -67.8  1790.945       72.29612 1869.791       75.54957 113.1808 2.286290 115.6432 2.338305 -2.462364      3.270290 0.27 
1 1 1 12  9  7  o 135.7274 2.103129  2575.430       79.75248 123.0837      167.4  2555.205       139.2235 2585.309       97.29841 135.0350 3.693716 135.9621 2.561397 -0.9271088     4.494919 0.39 
1 1 1 12  9  8  o 165.0753 2.330602  3810.445       107.4883 77.69829      -1.7   3811.665       131.4382 3807.982       186.7664 165.0613 2.850136 164.8566 4.054915 0.2046967      4.956371 0.30 
1 1 1 12  9  9  o 28.64056 3.231129  116.2733       25.40434 68.52076      32.9   0.000000       0.000000 116.2733       25.40434 ?        ?        28.64056 3.231129 ?              ?        0.05 
1 1 1 12  9  10 o 167.4291 2.373555  3920.553       111.0302 26.77807      71.0   4031.419       191.4130 3864.335       136.3040 169.5932 4.039730 166.1732 2.935870 3.419968       4.993871 0.11 
1 1 1 12  9  11 o 90.20632 1.574746  1137.344       39.68791 40.59701      92.4   1108.241       53.92485 1171.739       58.62343 89.02297 2.168084 91.50346 2.294910 -2.480484      3.157088 0.08 
1 1 1 12  9  12 o 37.07664 1.898375  192.7033       19.59951 93.29723      -32.9  189.2210       25.12634 198.1147       31.32252 36.69495 2.465126 37.49799 3.015167 -0.8030396     3.894622 0.07 
1 1 1 12  9  13 o 118.0568 2.014112  1949.065       66.43327 37.07470      -113.7 1881.178       78.17499 2125.518       126.0349 115.9557 2.413042 123.0789 3.669286 -7.123222      4.391632 0.09 
1 1 1 12  9  14 o 110.0150 1.734825  1692.295       53.32348 46.70327      91.5   1677.951       73.54859 1708.190       77.42199 109.5023 2.404031 110.4761 2.508332 -0.9737930     3.474348 0.10 
1 1 1 12  9  15 o 107.8856 1.979451  1628.087       59.66490 53.63723      -94.5  1671.005       98.23161 1602.998       75.10652 109.1328 3.225240 107.0082 2.512174 2.124557       4.088178 0.12 
1 1 1 12  9  16 o 109.2367 1.764690  1669.036       53.85769 43.31570      -169.1 1673.306       74.21716 1664.286       78.27750 109.3146 2.430052 109.0041 2.570298 0.3105011      3.537172 0.10 
1 1 1 12  9  17 o 138.9665 2.811629  2708.692       109.1638 50.67915      6.2    2700.344       152.2176 2717.531       156.6393 138.4283 3.939772 138.8367 4.042483 -0.4084015     5.644774 0.16 
1 1 1 12  9  18 o 131.8169 1.905888  2433.335       70.19064 28.77333      -60.3  2511.311       99.22068 2355.222       99.30849 133.7563 2.655077 129.5115 2.744525 4.244781       3.818619 0.10 
1 1 1 12  9  19 o 102.0791 2.000410  1460.695       57.05143 10.29405      -71.6  1526.948       70.83215 1338.332       96.26173 104.2824 2.431133 97.28720 3.547439 6.995186       4.300550 0.03 
1 1 1 12  9  20 o 43.23612 2.440063  263.6323       29.35570 41.67029      144.3  245.2081       46.65534 275.7066       37.76912 41.33443 4.093689 44.09584 3.085155 -2.761406      5.126058 0.06 
1 1 1 12  9  21 o 68.56468 2.033419  661.0322       38.90973 33.85722      -172.6 668.8009       45.46176 639.7562       75.23473 68.88767 2.365586 66.80852 4.049674 2.079155       4.689974 0.08 
1 1 1 12  9  22 o 75.66156 1.693751  803.8144       35.80435 60.09033      17.4   846.3541       49.75373 758.1213       51.56481 77.43722 2.302224 73.20950 2.524792 4.227715       3.416842 0.16 
1 1 1 12  9  23 o 18.25833 3.455345  49.27644       16.98103 35.39933      134.8  52.69695       22.04508 44.28568       26.62866 18.68517 4.310591 17.15192 5.147452 1.533258       6.713975 0.02 
1 1 1 12  9  24 o 15.56332 4.754911  36.37596       22.58094 40.43375      -137.1 0.000000       0.000000 36.37596       22.58094 ?        ?        15.56332 4.754911 ?              ?        0.02 
1 1 1 12  9  25 f 17.90008 3.608184  48.19019       17.42097 15.38767      51.5   31.87323       28.71757 57.69124       21.91362 15.09229 5.389835 19.43936 4.160439 -4.347069      6.808786 0.01 
1 1 1 12  9  26 o 24.39990 2.620548  86.24950       17.58488 30.96243      -52.5  77.07630       31.17824 90.52888       21.29519 22.00911 5.160467 24.81759 3.141495 -2.808481      6.041474 0.03 
1 1 1 12  9  27 o 30.87924 2.745480  138.4289       23.43954 23.36408      153.5  122.7186       33.37862 153.7134       32.92310 28.26841 4.366820 32.05279 3.747031 -3.784382      5.754073 0.02 
1 1 1 12  10 0  o 194.9709 2.250293  5312.673       122.5800 104.0705      -156.0 5225.613       171.0038 5404.690       175.8046 193.3248 3.165975 196.6075 3.200511 -3.282730      4.501852 0.39 
1 1 1 12  10 1  o 205.9877 2.727345  5931.595       156.9612 43.81369      -176.0 6028.377       194.7283 5752.077       265.2066 207.6235 3.356927 202.7067 4.682798 4.916779       5.761732 0.19 
1 1 1 12  10 2  o 315.7635 3.399609  13945.60       299.9174 117.8945      5.5    13891.46       422.3271 14000.69       425.9911 314.9583 4.799379 316.1905 4.822152 -1.232208      6.803469 0.63 
1 1 1 12  10 3  o 117.8096 1.629968  1939.461       53.65011 76.13486      -173.2 1985.502       76.77328 1895.519       75.00311 119.1807 2.305650 116.4488 2.305332 2.731949       3.260457 0.19 
1 1 1 12  10 4  o 323.1020 3.478860  14607.85       314.0417 71.21545      82.4   14429.82       438.3667 14795.55       450.1102 320.8656 4.889941 324.8913 4.958724 -4.025696      6.964228 0.46 
1 1 1 12  10 5  o 162.0100 2.276002  3669.625       103.0209 102.7425      -116.6 3695.308       175.1985 3656.051       127.3681 162.4506 3.860097 161.6745 2.819735 0.7760925      4.780299 0.39 
1 1 1 12  10 6  o 261.7563 3.355047  9590.443       245.3616 127.2724      143.4  9605.892       427.4810 9582.854       299.6323 261.4373 5.852460 261.5245 4.100770 -0.8724976E-01 7.146160 0.65 
1 1 1 12  10 7  f 251.1060 2.795626  8821.172       196.1314 36.79343      6.5    8790.806       275.8735 8852.207       278.8945 250.4938 3.941868 251.3617 3.971276 -0.8678741     5.595476 0.23 
1 1 1 12  10 8  o 178.7985 2.147037  4469.936       107.2542 60.20396      17.8   4359.876       147.6512 4592.886       156.0584 176.5082 2.994064 181.1539 3.083392 -4.645645      4.297874 0.26 
1 1 1 12  10 9  o 228.3200 2.596383  7292.554       165.6241 85.38171      -43.1  7091.938       227.1149 7520.430       242.0539 225.0096 3.612716 231.6850 3.739413 -6.675354      5.199512 0.44 
1 1 1 12  10 10 o 126.3869 2.006213  2233.423       70.84187 42.59540      21.6   2206.613       85.60810 2291.664       126.1776 125.5994 2.439589 127.8563 3.535628 -2.256927      4.295609 0.13 
1 1 1 12  10 11 o 38.98089 1.758115  212.8534       19.09812 22.97388      -37.9  200.5425       24.47908 232.0027       30.52994 37.79337 2.329617 40.62820 2.705006 -2.834827      3.569898 0.02 
1 1 1 12  10 12 o 86.04633 2.163237  1036.193       51.96403 81.87284      104.6  1036.193       51.96403 0.000000       0.000000 86.04633 2.163237 ?        ?        ?              ?        0.15 
1 1 1 12  10 13 o 105.3656 1.691005  1552.146       49.77996 76.06110      -126.7 1571.266       68.76276 1531.091       72.15898 105.9743 2.322425 104.6003 2.469146 1.374054       3.389740 0.17 
1 1 1 12  10 14 o 87.05103 1.644487  1059.531       39.99587 97.77610      -51.4  1024.024       53.54318 1104.354       60.15840 85.51814 2.242901 88.79398 2.427222 -3.275848      3.304847 0.17 
1 1 1 12  10 15 o 91.30716 1.677587  1165.846       42.79575 34.84669      58.6   1184.203       58.45232 1144.637       62.82907 91.98319 2.274482 90.38235 2.490464 1.600838       3.372785 0.07 
1 1 1 12  10 16 o 27.21769 3.304733  105.4992       24.61605 90.69539      159.6  102.6665       33.44035 108.8496       36.36838 26.60093 4.669753 27.35784 4.939814 -0.7569180     6.797672 0.05 
1 1 1 12  10 18 o 34.95233 2.345677  172.1420       22.77370 42.22002      39.6   180.5443       29.23725 159.1791       36.31508 35.71086 2.956871 33.32688 3.978647 2.383976       4.957088 0.04 
1 1 1 12  10 19 o 74.91142 1.721803  786.1448       36.03648 39.56557      -106.7 777.5340       47.98862 797.2794       54.56992 74.38057 2.312042 75.26063 2.599124 -0.8800583     3.478646 0.09 
1 1 1 12  10 20 o 76.09476 2.356621  814.9805       50.04164 10.04505      -175.7 814.9805       50.04164 0.000000       0.000000 76.09476 2.356621 ?        ?        ?              ?        0.02 
1 1 1 12  10 21 o 71.40596 1.715034  715.4866       34.21511 13.02238      9.3    739.9490       46.48945 686.5771       50.53873 72.45139 2.299573 69.69910 2.599849 2.752281       3.470915 0.03 
1 1 1 12  10 22 o 37.64982 2.020876  200.1802       21.17966 9.447361      65.8   177.3326       27.33063 234.5281       33.51042 35.25105 2.797962 40.51498 2.981299 -5.263935      4.088611 0.01 
1 1 1 12  10 23 o 51.49775 2.015572  374.6717       28.94396 26.84272      176.6  409.8259       48.02043 354.6129       36.27356 53.40158 3.233711 49.90839 2.610467 3.493183       4.155890 0.05 
1 1 1 12  10 24 o 27.43069 2.296675  107.4685       17.43996 34.58375      -9.0   131.9978       23.60992 78.01204       25.87278 30.26011 2.825285 22.72021 4.231528 7.539898       5.088032 0.04 
1 1 1 12  10 25 o 40.02904 2.009909  227.5689       22.40632 8.619870      163.8  259.9129       38.22007 210.6318       27.65756 42.23667 3.264162 38.29469 2.600449 3.941982       4.173379 0.01 
1 1 1 12  10 26 o 10.33834 3.859659  12.76615       14.97069 26.23100      33.7   24.69268       26.42316 7.127659       18.16808 13.73100 5.127392 10.01740 4.094443 3.713601       6.561601 0.01 
1 1 1 12  10 27 o 23.34881 4.597951  85.51726       28.92650 11.38972      116.9  85.51726       28.92650 0.000000       0.000000 23.34881 4.597951 ?        ?        ?              ?        0.01 
1 1 1 12  11 0  o 117.4994 3.379601  1932.637       110.8308 72.48865      165.9  0.000000       0.000000 1932.637       110.8308 ?        ?        117.4994 3.379601 ?              ?        0.19 
1 1 1 12  11 1  o 316.8311 3.408861  14042.19       301.7504 106.9309      -30.7  14139.91       429.7922 13947.21       423.7510 317.7090 4.841926 315.5431 4.806637 2.165985       6.822610 0.60 
1 1 1 12  11 2  o 216.1263 2.451185  6530.391       148.0112 64.52113      82.5   6546.724       209.7897 6514.203       208.8523 216.3105 3.471328 215.7733 3.464422 0.5372467      4.904319 0.30 
1 1 1 12  11 3  o 41.59480 2.173974  242.5176       25.17643 159.6374      -98.1  0.000000       0.000000 242.5176       25.17643 ?        ?        41.59480 2.173974 ?              ?        0.17 
1 1 1 12  11 4  o 112.5244 1.603487  1769.535       50.41071 64.58894      -169.7 1717.425       69.46720 1827.503       73.26751 110.8325 2.243375 114.3271 2.293779 -3.494568      3.208450 0.19 
1 1 1 12  11 5  o 133.1926 2.062648  2480.146       76.75664 74.65062      -70.2  2497.914       136.2013 2471.877       92.91671 133.5085 3.654855 132.9461 2.501540 0.5624542      4.428958 0.26 
1 1 1 12  11 6  o 59.49842 1.582209  495.1161       26.27813 40.67811      32.4   462.3432       38.99899 522.3699       35.56387 57.44553 2.435414 61.08923 2.086756 -3.643700      3.207147 0.06 
1 1 1 12  11 7  o 100.4026 1.554972  1408.901       43.61924 80.37273      36.0   1406.426       60.47115 1411.585       62.97911 100.2919 2.158101 100.4719 2.243578 -0.1800003     3.113044 0.21 
1 1 1 12  11 8  o 145.7995 1.872716  2971.784       76.28493 100.7417      -108.1 2949.449       106.1669 2995.624       109.6854 145.1990 2.617068 146.3257 2.682981 -1.126724      3.747990 0.35 
1 1 1 12  11 9  o 90.84176 1.743223  1153.579       44.24348 68.34925      -35.5  1133.992       69.34085 1167.029       57.45994 89.97891 2.761544 91.34905 2.251388 -1.370140      3.562986 0.16 
1 1 1 12  11 10 o 108.1622 1.659399  1635.367       50.14611 90.49253      145.7  1619.524       68.16354 1654.057       74.03430 107.6067 2.267265 108.7376 2.436927 -1.130905      3.328529 0.23 
1 1 1 12  11 11 o 32.16253 2.098372  145.2801       18.75278 33.76357      -100.3 158.4785       21.52055 103.6405       38.22478 33.58007 2.307862 26.67942 5.314868 6.900648       5.794312 0.02 
1 1 1 12  11 12 o 69.04565 2.083993  667.3795       40.15559 46.47544      -59.2  667.3795       40.15559 0.000000       0.000000 69.04565 2.083993 ?        ?        ?              ?        0.07 
1 1 1 12  11 13 o 123.4380 2.614028  2133.096       90.15086 100.4066      116.1  0.000000       0.000000 2133.096       90.15086 ?        ?        123.4380 2.614028 ?              ?        0.26 
1 1 1 12  11 14 o 59.64796 2.124872  498.4337       35.35452 88.22846      -13.2  490.7980       58.29279 502.8768       44.46637 59.03789 3.550461 59.86507 2.665248 -0.8271866     4.439517 0.11 
1 1 1 12  11 15 o 70.60835 1.697648  697.2908       33.48995 34.79596      99.6   648.2228       43.40831 769.4465       52.63918 68.00724 2.287840 74.07275 2.547338 -6.065514      3.423908 0.06 
1 1 1 12  11 16 o 12.91166 4.358242  21.92309       18.64849 66.42989      25.3   19.64785       22.56208 26.82911       33.13072 13.06046 4.762249 15.52559 5.752166 -2.465133      7.467692 0.02 
1 1 1 12  11 17 o 59.98814 2.011784  504.6326       33.66997 59.83577      -86.2  428.5412       47.61734 580.7189       47.61572 55.12281 3.104428 64.26864 2.657531 -9.145828      4.086557 0.10 
1 1 1 12  11 18 o 142.2440 1.982136  2836.000       78.77319 40.39171      141.7  2845.863       108.4927 2825.003       114.5589 142.2778 2.729309 141.6997 2.893669 0.5780182      3.977744 0.17 
1 1 1 12  11 19 o 94.10458 1.986615  1242.240       52.23183 6.640697      -29.4  1269.055       61.70707 1174.478       98.09320 95.04235 2.323844 90.89830 3.871400 4.144051       4.515306 0.02 
1 1 1 12  11 20 o 45.12622 1.945426  286.4166       24.46996 18.85458      59.1   312.2436       32.34454 251.8503       37.41889 47.02513 2.470508 42.05775 3.208669 4.967381       4.049563 0.03 
1 1 1 12  11 21 o 13.58859 4.372444  26.12243       18.84855 17.48843      25.1   26.64679       22.24602 24.78817       35.48624 13.99347 4.759791 15.26902 5.885384 -1.275547      7.569238 0.01 
1 1 1 12  11 22 o 31.32549 2.729005  140.3329       23.64616 24.01810      -116.6 190.3036       38.48524 110.0277       29.97062 36.12951 3.872974 27.31199 4.050166 8.817514       5.603907 0.03 
1 1 1 12  11 23 o 20.93099 2.736445  63.40384       15.61965 17.06545      30.4   74.07586       20.51543 48.68622       24.09219 22.46570 3.372548 17.82447 4.751541 4.641224       5.826767 0.01 
1 1 1 12  11 24 o 20.81430 2.823417  63.10893       15.99608 12.25283      -157.7 70.64835       21.48902 53.73978       23.95511 21.76279 3.664239 18.63276 4.623648 3.130037       5.899557 0.01 
1 1 1 12  11 25 o 25.25627 2.464442  91.92915       17.16899 14.70426      40.2   75.51033       28.09548 101.7149       21.69012 22.00169 4.712522 26.39367 2.994226 -4.391973      5.583301 0.01 
1 1 1 12  11 26 o 19.48936 5.067847  60.92007       27.84943 7.926679      108.6  60.92007       27.84943 0.000000       0.000000 19.48936 5.067847 ?        ?        ?              ?        0.01 
1 1 1 12  11 27 o 16.44875 4.276311  42.46559       19.83204 12.00744      69.4   50.70307       27.38576 33.38190       28.75801 17.70467 5.197075 15.03649 5.390882 2.668180       7.488070 0.01 
1 1 1 12  12 0  o 276.9832 3.020222  10730.93       233.7240 92.98299      171.2  10668.54       328.9638 10794.52       332.1302 276.0034 4.266020 277.6257 4.281913 -1.622345      6.044312 0.53 
1 1 1 12  12 1  o 92.21423 1.664708  1188.381       42.88910 40.49495      72.0   1185.647       53.33565 1193.384       72.14972 92.09763 2.072804 92.33099 2.800132 -0.2333679     3.483857 0.09 
1 1 1 12  12 2  f 71.92989 1.379705  722.9941       27.72723 61.22876      -155.6 727.3929       39.16009 718.5718       39.26456 72.11111 1.945484 71.67135 1.962697 0.4397659      2.763528 0.12 
1 1 1 12  12 3  o 64.70224 1.661624  585.4902       30.01259 67.80495      -131.6 650.6416       57.38688 560.9612       35.21196 68.12422 3.022616 63.31511 1.993027 4.809113       3.620548 0.12 
1 1 1 12  12 4  f 81.16267 1.432546  920.5879       32.48446 63.54082      95.3   952.1636       45.88143 888.8505       45.99873 82.52768 1.989878 79.70756 2.067294 2.820122       2.869376 0.15 
1 1 1 12  12 5  o 171.6237 2.068107  4118.207       99.16562 73.33598      162.4  4118.331       139.6440 4118.080       140.8464 171.5539 2.913474 171.5461 2.938692 0.7766724E-02  4.138144 0.33 
1 1 1 12  12 6  o 100.3330 1.541734  1406.963       43.21797 194.4907      15.6   1426.604       60.64948 1386.702       61.60049 101.0075 2.149131 99.58192 2.214078 1.425545       3.085596 0.47 
1 1 1 12  12 7  o 86.46394 1.674917  1045.007       40.46124 40.61349      144.7  1009.287       63.35812 1069.607       52.57921 84.89085 2.674686 87.45818 2.151804 -2.567322      3.432813 0.09 
1 1 1 12  12 8  o 59.25460 1.457192  490.7223       24.12402 81.29420      -117.2 480.4342       32.18415 503.9145       36.44476 58.58545 1.969060 59.98845 2.178102 -1.403000      2.936209 0.13 
1 1 1 12  12 9  o 70.59875 1.693569  696.7468       33.40493 48.72176      -169.3 691.7598       38.88367 710.7978       65.26835 70.30885 1.981435 71.16335 3.291648 -0.8544998     3.842009 0.09 
1 1 1 12  12 10 o 166.8238 2.065552  3892.009       96.27310 32.87754      161.2  3908.383       135.1188 3875.125       137.2067 167.0860 2.894442 166.3664 2.951881 0.7195892      4.134174 0.13 
1 1 1 12  12 11 o 88.69234 1.772442  1099.845       43.92068 53.70339      120.6  1109.894       53.01069 1077.846       78.43652 89.07935 2.129980 87.65578 3.208191 1.423569       3.850884 0.11 
1 1 1 12  12 12 o 110.2335 1.917438  1699.410       59.05350 97.84229      4.4    1705.353       71.50904 1686.665       104.7167 110.3973 2.318417 109.6314 3.422966 0.7659454      4.134218 0.24 
1 1 1 12  12 13 o 134.5408 2.676696  2534.995       100.6153 36.27581      -104.4 2457.810       140.4704 2616.316       144.1853 132.2541 3.805545 136.4595 3.785525 -4.205490      5.367716 0.11 
1 1 1 12  12 14 f 75.29450 1.640148  792.7986       34.50303 76.19781      -167.3 777.2085       44.84409 815.4174       54.01500 74.49097 2.156991 76.26335 2.538594 -1.772377      3.331226 0.13 
1 1 1 12  12 15 o 58.93439 1.758021  486.3330       28.91466 44.32045      -16.2  500.7560       37.11093 464.0505       46.12704 59.76103 2.226553 57.45216 2.882891 2.308868       3.642609 0.06 
1 1 1 12  12 16 o 60.60868 1.720035  514.4781       29.09669 61.82833      88.3   497.2439       37.48478 540.6034       46.15197 59.52829 2.257921 62.01945 2.669746 -2.491161      3.496534 0.09 
1 1 1 12  12 17 o 67.14926 2.696488  634.4765       50.48548 51.79623      -3.8   0.000000       0.000000 634.4765       50.48548 ?        ?        67.14926 2.696488 ?              ?        0.10 
1 1 1 12  12 18 o 85.52731 2.358706  1028.132       56.30858 35.46618      -132.5 956.5787       68.82777 1172.950       97.91709 82.33981 2.996871 90.89869 3.864401 -8.558884      4.890279 0.10 
1 1 1 12  12 19 o 46.18972 1.885639  299.7932       24.28291 40.56790      160.3  326.7957       31.72211 261.5767       37.73864 48.14957 2.365321 42.90300 3.170791 5.246563       3.955839 0.06 
1 1 1 12  12 20 o 46.83950 1.875445  308.6036       24.49337 67.96521      28.2   315.5805       31.92334 298.6182       38.19086 47.25847 2.425904 45.82884 2.999181 1.429630       3.857473 0.11 
1 1 1 12  12 21 o 50.63236 2.145891  361.9591       30.28731 9.822867      -161.2 363.9926       48.97837 360.7000       38.53946 50.33537 3.504623 50.37399 2.748762 -0.3862381E-01 4.453996 0.02 
1 1 1 12  12 22 o 49.68929 1.954663  348.6231       27.08303 34.69691      -93.1  388.5273       33.22840 269.6525       46.74477 52.36235 2.276768 42.97681 3.936717 9.385540       4.547682 0.07 
1 1 1 12  12 23 o 40.59432 1.838701  232.9453       20.79976 29.97667      -2.8   254.5675       27.80481 205.4709       31.34252 42.28108 2.363168 37.74892 2.996358 4.532154       3.816114 0.05 
1 1 1 12  12 24 o 47.64478 1.936870  321.8426       25.72885 7.164573      24.4   343.9406       41.33982 307.8711       32.87110 48.73412 3.051474 46.34896 2.548225 2.385166       3.975543 0.01 
1 1 1 12  12 25 o 25.03044 2.978120  91.78715       20.41886 8.678749      124.4  124.6092       29.03229 59.65965       28.72345 28.89090 3.680161 19.28289 5.209422 9.608009       6.378218 0.01 
1 1 1 12  12 26 o 29.99769 2.677995  130.6581       22.20864 15.47736      -92.8  111.0502       29.72026 155.4512       33.41975 26.98030 4.069143 32.16187 3.792026 -5.181564      5.562139 0.02 
1 1 1 12  12 27 o 11.97407 4.337688  19.40575       18.67662 9.993114      70.7   29.21872       25.80732 8.614747       27.06286 14.19767 5.104791 11.69054 4.906451 2.507126       7.080406 0.00 
1 1 1 12  13 0  o 145.7169 1.830565  2967.949       74.52570 25.05750      -150.7 2984.680       106.3598 2951.812       104.4565 146.0830 2.605957 145.2785 2.573494 0.8044434      3.662497 0.11 
1 1 1 12  13 1  o 72.59589 1.363400  736.4704       27.65325 22.57167      -82.3  735.5232       39.31946 737.3975       38.89914 72.51031 1.942622 72.60393 1.919332 -0.9362030E-01 2.730864 0.05 
1 1 1 12  13 2  o 139.4614 2.541999  2720.467       99.04676 68.44587      98.8   2876.038       150.2977 2601.039       131.6867 143.2363 3.758928 136.2479 3.462207 6.988358       5.110422 0.28 
1 1 1 12  13 3  o 151.2577 1.887617  3198.429       79.77049 40.37819      -31.9  3190.407       112.3371 3206.588       113.2941 151.0128 2.662555 151.3939 2.678477 -0.3811188     3.776697 0.18 
1 1 1 12  13 4  o 179.5303 2.132651  4506.876       106.9715 53.30591      -20.5  4549.436       152.0609 4465.179       150.5122 180.2887 3.018827 178.6117 3.016137 1.676987       4.267365 0.27 
1 1 1 12  13 5  o 125.0280 1.703532  2185.097       59.50704 49.37120      -131.1 2145.800       82.45497 2227.812       85.96612 123.8611 2.382710 126.2022 2.438089 -2.341095      3.409045 0.18 
1 1 1 12  13 6  o 148.2657 1.882130  3073.378       77.96526 3.760324      -20.6  3123.581       110.8395 3024.212       109.6886 149.4115 2.655214 147.0144 2.670489 2.397156       3.765857 0.02 
1 1 1 12  13 7  o 102.6548 2.266962  1473.905       65.01814 66.66377      -64.1  0.000000       0.000000 1473.905       65.01814 ?        ?        102.6548 2.266962 ?              ?        0.19 
1 1 1 12  13 8  o 159.7054 2.786195  3569.926       124.3203 64.90820      127.5  3324.823       160.4739 3937.843       196.6097 154.0078 3.729501 167.4749 4.205213 -13.46703      5.620765 0.26 
1 1 1 12  13 9  o 100.4072 1.804451  1409.557       50.61987 27.31190      -50.5  1434.773       81.48923 1393.713       64.59383 101.1931 2.885240 99.81368 2.316275 1.379448       3.699965 0.07 
1 1 1 12  13 10 o 176.7453 2.149895  4369.629       106.1637 94.88541      5.2    4323.908       147.5569 4418.696       152.8598 175.7086 3.005769 177.6127 3.080409 -1.904083      4.303901 0.38 
1 1 1 12  13 11 o 102.4423 2.404564  1468.636       68.82190 86.45621      157.1  0.000000       0.000000 1468.636       68.82190 ?        ?        102.4423 2.404564 ?              ?        0.21 
1 1 1 12  13 12 o 136.9760 2.215391  2625.458       84.78242 133.7165      -124.6 2469.268       141.0498 2713.810       106.0857 132.5656 3.812256 139.2010 2.727745 -6.635406      4.687632 0.39 
1 1 1 12  13 13 o 45.17886 1.773369  285.9142       22.34090 90.49621      20.6   265.7361       27.56103 324.5762       38.15022 43.51307 2.274972 48.04403 2.855023 -4.530964      3.650569 0.09 
1 1 1 12  13 14 o 113.7700 1.979860  1811.350       62.93223 22.69002      -61.2  1805.724       75.49308 1824.165       113.9365 113.5487 2.379656 113.8878 3.585223 -0.3391342     4.303090 0.06 
1 1 1 12  13 15 o 28.11736 2.465675  111.6510       19.17378 38.46902      154.5  103.8674       22.51538 132.1919       36.57616 27.03273 3.033381 30.28549 4.455736 -3.252762      5.390267 0.03 
1 1 1 12  13 16 o 81.00994 1.658104  918.5495       37.52848 66.94967      -50.3  903.8082       49.29304 938.8757       57.88220 80.26815 2.200094 81.75605 2.537116 -1.487900      3.358180 0.16 
1 1 1 12  13 17 o 114.3681 2.058899  1834.172       65.78863 100.8566      162.3  1849.296       77.87523 1796.474       122.9488 114.7535 2.428972 112.5648 3.915370 2.188744       4.607605 0.34 
1 1 1 12  13 18 o 34.12167 2.166743  164.1299       20.54941 36.64215      -53.2  162.1347       25.38193 167.9258       35.00926 33.82672 2.708285 34.22016 3.721638 -0.3934402     4.602759 0.04 
1 1 1 12  13 19 o 92.74135 1.699783  1206.205       44.04309 14.70121      15.1   1263.302       60.44671 1141.587       64.30484 94.76281 2.283095 89.96557 2.560936 4.797241       3.430876 0.05 
1 1 1 12  13 20 o 58.76301 2.699120  489.4383       44.19524 17.96730      100.8  0.000000       0.000000 489.4383       44.19524 ?        ?        58.76301 2.699120 ?              ?        0.04 
1 1 1 12  13 21 o 48.96346 1.779571  337.6949       24.30386 33.32023      -103.9 345.4417       31.77046 326.7657       37.73596 49.38434 2.309019 47.86057 2.834760 1.523769       3.656150 0.06 
1 1 1 12  13 22 o 34.27958 1.989108  166.4285       18.96860 7.591607      124.9  170.1785       24.84930 161.1920       29.36359 34.50103 2.596995 33.37956 3.187257 1.121471       4.111325 0.01 
1 1 1 12  13 23 o 17.32470 3.255400  44.64747       15.17889 15.44514      -21.1  34.32948       19.26386 61.54366       24.65131 15.02419 4.344228 19.98088 4.521723 -4.956690      6.270431 0.01 
1 1 1 12  13 24 o 15.82257 4.366343  38.74840       19.93154 18.81928      149.7  63.23083       24.50284 -9.134192      34.26715 20.17673 4.464927 11.43525 5.138808 8.741487       6.807563 0.01 
1 1 1 12  13 25 o 12.56518 4.177150  23.10398       17.13823 11.47629      80.7   15.00658       23.16023 32.90448       25.47969 11.93633 4.709974 14.82318 5.092658 -2.886849      6.936787 0.01 
1 1 1 12  13 26 o 14.83988 4.189236  34.38851       18.12486 20.10612      -36.5  34.16489       24.08502 34.68052       27.52236 14.88393 4.951996 15.11971 5.287598 -0.2357826     7.244375 0.01 
1 1 1 12  14 0  o 109.8543 1.559664  1686.718       47.86951 112.5044      15.2   1701.491       68.43349 1672.563       66.98515 110.3048 2.220566 109.3645 2.192256 0.9402313      3.120400 0.37 
1 1 1 12  14 1  o 151.6124 2.194516  3214.500       92.95752 51.42843      139.0  3238.885       165.9226 3203.344       112.2233 151.9606 3.911334 151.3118 2.654603 0.6487579      4.727098 0.24 
1 1 1 12  14 2  o 68.45494 1.374938  654.8996       26.29654 107.0630      169.5  623.3795       36.46797 689.0416       37.95441 66.74410 1.957751 70.17532 1.937684 -3.431213      2.754525 0.23 
1 1 1 12  14 3  o 54.61016 1.379210  417.0541       21.02650 118.2957      -0.1   418.5771       29.39229 415.4578       30.09199 54.68209 1.926889 54.47450 1.980479 0.2075920      2.763187 0.20 
1 1 1 12  14 4  o 51.31062 2.627025  369.3398       37.53482 44.14658      104.9  0.000000       0.000000 369.3398       37.53482 ?        ?        51.31062 2.627025 ?              ?        0.07 
1 1 1 12  14 5  o 106.6041 1.576092  1588.517       46.94252 65.77757      94.3   1602.343       66.08373 1574.435       66.69398 107.0358 2.209809 106.0972 2.249945 0.9385452      3.153650 0.20 
1 1 1 12  14 6  o 37.02373 1.542965  191.9340       15.92554 109.7524      -74.5  208.3620       20.99001 169.6481       24.44754 38.55276 1.955089 34.72845 2.537147 3.824303       3.203043 0.12 
1 1 1 12  14 7  o 77.77994 1.708951  845.7590       37.13710 60.51738      175.3  833.5303       43.46014 878.8531       71.49503 77.17776 2.017254 79.14324 3.240191 -1.965477      3.816824 0.13 
1 1 1 12  14 8  o 241.1552 2.713722  8140.437       182.8407 87.94754      56.7   8137.059       257.5450 8143.869       259.6190 240.8659 3.827075 240.9593 3.856399 -0.9335327E-01 5.433075 0.48 
1 1 1 12  14 9  o 147.5535 2.750729  3048.166       113.3988 15.68532      -48.9  0.000000       0.000000 3048.166       113.3988 ?        ?        147.5535 2.750729 ?              ?        0.06 
1 1 1 12  14 10 o 49.28445 2.007286  340.3035       27.58165 56.37811      -147.6 346.2322       34.07863 329.0448       46.96171 49.67644 2.463073 48.31470 3.502782 1.361740       4.282080 0.07 
1 1 1 12  14 11 o 74.18763 1.954305  770.4075       40.47216 77.89120      -85.1  786.2318       70.69302 762.6920       49.36226 74.79587 3.391717 73.77725 2.397944 1.018616       4.153780 0.14 
1 1 1 12  14 12 o 138.4170 1.873728  2680.083       72.46143 29.42602      -70.1  2698.175       100.7575 2660.701       104.2854 138.7968 2.598288 137.8141 2.708439 0.9827271      3.753230 0.10 
1 1 1 12  14 13 o 113.7299 1.736993  1809.277       55.19296 35.45037      97.7   1800.384       75.06710 1819.741       81.42982 113.3855 2.369633 113.9704 2.557294 -0.5848389     3.486390 0.10 
1 1 1 12  14 14 o 127.6393 1.841149  2279.911       65.65751 24.81864      85.4   2288.657       89.65499 2269.795       96.42126 127.7868 2.511178 127.2243 2.712638 0.5625000      3.696542 0.08 
1 1 1 12  14 15 o 92.35133 1.855915  1194.128       47.88638 30.55168      -149.3 1182.055       56.97535 1223.176       88.37574 91.83846 2.220504 93.15900 3.401160 -1.320541      4.061838 0.08 
1 1 1 12  14 16 o 55.80396 2.134009  437.3310       33.21017 77.41563      15.1   437.3310       33.21017 0.000000       0.000000 55.80396 2.134009 ?        ?        ?              ?        0.14 
1 1 1 12  14 17 o 101.4413 1.729701  1441.965       49.02266 53.63778      -82.6  1468.431       66.08216 1409.573       73.10570 102.2435 2.313330 100.0629 2.617220 2.180626       3.493042 0.19 
1 1 1 12  14 18 o 30.06549 2.281900  127.8197       19.02481 30.31245      47.1   141.2511       23.36082 101.3682       32.78338 31.54612 2.675740 26.22366 4.644524 5.322466       5.360148 0.03 
1 1 1 12  14 19 o 33.09395 2.827910  156.0075       25.89687 7.303510      26.3   185.5675       41.54958 137.2295       33.11613 35.71310 4.247271 30.73450 3.947631 4.978598       5.798542 0.01 
1 1 1 12  14 20 o 49.20776 1.738267  340.7205       23.86043 29.89261      -101.0 331.5374       29.99775 356.5372       39.36874 48.42794 2.223012 50.04493 2.827160 -1.616997      3.596473 0.06 
1 1 1 12  14 21 o 10.86996 4.128959  12.81317       17.29767 6.520861      -172.4 -15.01231      22.35215 54.35641       27.31166 8.703918 4.003092 18.79595 5.080605 -10.09203      6.468175 0.00 
1 1 1 12  14 22 o 47.31287 2.092522  317.3884       27.59208 5.349681      -156.6 403.3329       48.24032 275.6007       33.63766 52.79597 3.286682 43.84029 2.760270 8.955685       4.292013 0.01 
1 1 1 12  14 23 o 20.43017 3.663417  62.71826       20.14253 12.78883      -132.0 91.60927       24.86669 7.591137       34.34941 24.76869 3.707215 12.88715 5.473939 11.88154       6.611161 0.01 
1 1 1 12  14 24 o 15.43413 3.537021  36.27039       14.92483 11.32530      -114.5 70.48777       23.76117 13.97378       19.18068 21.42407 4.119264 11.21327 4.325634 10.21080       5.973227 0.01 
1 1 1 12  14 25 o 11.61130 4.192082  18.08088       17.42517 13.54524      -13.1  16.66613       23.28904 19.88018       26.26414 12.14595 4.743834 12.95552 5.044110 -0.8095684     6.924377 0.01 
1 1 1 12  14 26 o 16.67991 5.388254  45.03120       28.60529 5.695236      66.8   0.000000       0.000000 45.03120       28.60529 ?        ?        16.67991 5.388254 ?              ?        0.00 
1 1 1 12  15 0  o 87.00902 1.601696  1058.235       38.93635 32.21190      70.4   977.9676       62.63276 1108.795       49.70895 83.55360 2.686522 89.04775 1.998025 -5.494148      3.348060 0.09 
1 1 1 12  15 1  o 211.4453 2.410794  6254.545       142.4193 15.24487      174.9  6269.757       201.9476 6239.494       200.8794 211.5504 3.416756 211.0410 3.406888 0.5094452      4.825049 0.11 
1 1 1 12  15 2  o 245.1993 2.727897  8414.339       186.8779 49.70035      -27.9  8486.232       266.5676 8344.856       262.0606 246.0134 3.878268 243.9633 3.844735 2.050049       5.461040 0.37 
1 1 1 12  15 3  o 155.0993 1.930195  3363.663       83.64151 127.4028      168.8  3406.117       119.6135 3323.042       117.0036 155.9996 2.744392 154.0882 2.717809 1.911331       3.862405 0.53 
1 1 1 12  15 5  o 97.51749 2.125745  1330.056       57.91679 23.73003      179.8  1330.056       57.91679 0.000000       0.000000 97.51749 2.125745 ?        ?        ?              ?        0.07 
1 1 1 12  15 6  o 120.6793 1.685254  2036.044       56.82102 47.03938      140.1  2090.135       80.78768 1983.092       79.93325 122.2254 2.365772 119.0515 2.403154 3.173859       3.372244 0.16 
1 1 1 12  15 7  f 126.6637 1.979543  2243.751       70.05316 55.51859      -174.3 2228.643       114.8420 2252.704       88.40583 126.0727 3.263126 126.8741 2.494004 -0.8013687     4.107073 0.19 
1 1 1 12  15 8  o 78.53143 1.505895  862.1210       33.04069 32.01208      -39.7  925.0071       46.27796 796.7358       47.18854 81.29632 2.039085 75.42988 2.241632 5.866440       3.030311 0.07 
1 1 1 12  15 9  o 96.07028 1.581589  1290.365       42.45155 40.65589      -139.7 1307.964       58.21902 1270.383       62.03348 96.68951 2.155136 95.27815 2.330354 1.411362       3.174140 0.10 
1 1 1 12  15 10 o 119.8223 1.733081  2007.806       58.01859 42.82403      -115.8 1976.693       79.03873 2044.158       85.43548 118.8338 2.380615 120.8288 2.530795 -1.995026      3.474514 0.13 
1 1 1 12  15 11 o 189.0897 2.270059  5005.005       119.9267 117.4125      20.6   4971.201       166.6900 5041.280       172.6721 188.2677 3.169004 189.5681 3.260214 -1.300385      4.546601 0.48 
1 1 1 12  15 12 o 156.7194 2.308968  3438.992       101.1001 78.08154      153.9  3569.267       170.9340 3368.899       125.3820 159.3355 3.839767 155.0116 2.895076 4.323883       4.808875 0.30 
1 1 1 12  15 13 o 104.8968 1.693744  1539.366       49.63876 46.86572      -35.7  1561.012       67.44908 1513.789       73.31707 105.5681 2.286822 103.9287 2.524985 1.639435       3.406626 0.13 
1 1 1 12  15 14 o 145.3965 1.957639  2960.290       79.52382 47.20278      -108.8 2980.321       109.5219 2937.951       115.6559 145.7321 2.689894 144.6492 2.861811 1.082825       3.927530 0.19 
1 1 1 12  15 15 o 27.36560 2.500083  106.0009       18.90391 33.47297      -11.3  113.5077       20.43854 61.56937       49.72437 28.30921 2.613604 21.13084 7.116603 7.178371       7.581356 0.03 
1 1 1 12  15 16 o 58.26440 1.829231  476.2630       29.74022 59.74174      -164.3 488.6034       34.47712 440.3814       58.78980 58.97604 2.095731 55.62483 3.805808 3.351208       4.344682 0.12 
1 1 1 12  15 17 o 95.70464 1.877814  1284.907       50.21071 28.61437      39.5   1321.985       60.94466 1206.561       88.59047 96.98736 2.249105 92.22359 3.444276 4.763771       4.113576 0.10 
1 1 1 12  15 18 o 51.41595 2.230493  372.6641       31.96504 24.43191      0.7    371.6315       52.67349 373.2660       40.21698 50.93613 3.727108 51.32065 2.815617 -0.3845177     4.671085 0.05 
1 1 1 12  15 19 o 65.57223 1.897658  605.1387       34.72894 37.18925      114.7  618.1804       39.59522 561.6487       72.30539 66.20818 2.143349 62.28449 4.179274 3.923695       4.696836 0.09 
1 1 1 12  15 20 o 12.01592 3.871437  20.47499       14.77335 13.46745      148.6  22.26939       17.29613 15.63434       28.40808 12.62593 4.196320 13.09549 5.200796 -0.4695559     6.682618 0.01 
1 1 1 12  15 21 o 14.60702 3.636195  32.08405       14.78127 11.61428      -51.2  43.90053       17.55708 3.322981       27.39118 17.07737 3.779802 11.46621 4.879920 5.611158       6.172562 0.01 
1 1 1 12  15 22 o 16.07473 4.285541  39.69462       19.59707 16.30842      -157.8 37.01038       22.47125 48.22043       40.04831 15.56903 4.740726 17.92820 6.368935 -2.359170      7.939636 0.01 
1 1 1 12  15 23 o 16.80803 3.432184  42.65804       15.57187 9.042782      -151.0 54.06417       22.57682 32.30815       21.50608 18.62073 4.408384 14.58937 4.668175 4.031362       6.420725 0.01 
1 1 1 12  15 24 o 44.72005 2.170987  286.0264       27.04399 21.34292      17.7   272.8990       36.44228 302.1177       40.34708 43.20168 3.038596 45.35324 3.204784 -2.151558      4.416300 0.04 
1 1 1 12  15 25 o 10.45601 4.554005  0.5259369      24.93769 16.07862      36.8   0.000000       0.000000 0.5259369      24.93769 ?        ?        10.45601 4.554005 ?              ?        0.01 
1 1 1 12  16 0  o 75.63957 1.378166  799.6581       29.12469 60.81193      -117.2 822.4960       42.05942 778.6185       40.36959 76.66644 1.965194 74.59383 1.938692 2.072609       2.760527 0.16 
1 1 1 12  16 1  o 126.5250 1.694581  2238.094       59.90314 114.5051      39.1   2214.009       84.46230 2262.469       84.97167 125.7920 2.403251 127.1621 2.391694 -1.370171      3.390548 0.44 
1 1 1 12  16 2  o 64.52120 1.517901  581.9234       27.36256 27.80847      106.0  624.6694       45.65216 557.9574       34.18304 66.76962 2.451373 63.13601 1.940164 3.633606       3.126254 0.06 
1 1 1 12  16 3  o 109.7259 1.583524  1683.089       48.54501 29.56597      -49.9  1711.812       69.25368 1655.340       68.06771 110.6190 2.240796 108.7791 2.239674 1.839867       3.168170 0.11 
1 1 1 12  16 4  o 66.92243 1.666575  626.1443       31.16071 54.79656      -95.4  628.6765       36.77979 619.7042       58.65696 67.01829 1.966414 66.43250 3.169440 0.5857849      3.729897 0.12 
1 1 1 12  16 5  o 36.14932 1.591317  183.0397       16.03254 71.05793      17.6   179.6116       21.35235 187.4703       24.27458 35.76874 2.146515 36.52449 2.391956 -0.7557526     3.213873 0.08 
1 1 1 12  16 6  o 31.69625 1.788142  140.9287       15.77088 93.67735      177.2  154.3996       20.47220 121.2650       24.73421 33.14610 2.223519 29.26130 3.071191 3.884806       3.791602 0.08 
1 1 1 12  16 7  o 108.2391 1.833185  1638.409       55.43719 49.30978      -71.1  1659.159       68.61248 1599.391       94.08633 108.8919 2.255261 106.7820 3.157147 2.109886       3.879920 0.15 
1 1 1 12  16 8  o 104.5091 1.936790  1527.736       56.55195 43.87278      -53.5  1434.391       95.55603 1578.054       70.15759 101.0761 3.388546 106.1827 2.364884 -5.106667      4.132181 0.13 
1 1 1 12  16 9  o 113.0712 1.893513  1788.401       59.81790 67.52723      -160.5 1813.711       73.51147 1738.800       102.9118 113.8313 2.311440 111.2905 3.313448 2.540802       4.040011 0.20 
1 1 1 12  16 10 o 129.3985 1.800525  2342.184       65.09376 70.31666      9.8    2299.338       88.56214 2392.529       96.00000 128.1334 2.473858 130.6829 2.629310 -2.549438      3.610159 0.23 
1 1 1 12  16 11 o 11.57763 3.654938  18.55223       13.22068 70.55439      106.8  10.12417       14.85193 50.72084       29.01583 10.09170 3.827658 18.69913 5.307924 -8.607437      6.544083 0.02 
1 1 1 12  16 12 o 27.28763 2.208261  104.9583       16.69182 25.83820      -147.7 118.5924       19.58775 68.80194       31.89801 28.99025 2.441019 21.61279 5.319125 7.377462       5.852492 0.02 
1 1 1 12  16 13 o 68.00793 1.814689  647.8719       34.44960 6.893579      -35.3  674.7041       49.06940 621.7926       48.37619 69.31340 2.538146 66.52637 2.607769 2.787025       3.639045 0.01 
1 1 1 12  16 14 o 18.57839 2.924045  49.68855       14.67653 5.174774      -165.3 45.33167       16.57645 65.49363       31.57200 17.62991 3.488910 21.02272 5.359789 -3.392811      6.395298 0.00 
1 1 1 12  16 15 o 114.9288 1.772252  1850.804       56.90695 16.52465      113.7  1860.604       76.81602 1838.883       84.72051 115.0899 2.388932 114.3430 2.651968 0.7469101      3.569304 0.07 
1 1 1 12  16 16 o 106.7077 1.743117  1596.267       51.96763 32.41645      -67.3  1642.614       70.38242 1540.713       77.05692 108.0958 2.330476 104.5638 2.639774 3.531921       3.521296 0.13 
1 1 1 12  16 17 o 40.94706 2.562615  237.2801       29.16984 29.51164      105.4  250.3643       47.80647 229.5195       36.81785 41.63768 4.165361 40.09470 3.316339 1.542976       5.324316 0.05 
1 1 1 12  16 18 o 31.11252 2.223042  137.0687       19.19653 39.06862      -84.4  127.5836       21.45603 175.1213       42.97558 29.93760 2.590672 34.51573 4.568581 -4.578131      5.252000 0.05 
1 1 1 12  16 19 o 43.73195 1.904306  269.7832       23.21155 19.89172      128.8  268.2259       26.56556 274.8087       47.72283 43.53707 2.191024 43.44519 3.975662 0.9187698E-01  4.539435 0.04 
1 1 1 12  16 20 o 15.53274 3.477399  36.10005       14.71421 39.11553      -105.9 42.41406       16.75137 14.77359       30.78628 16.81575 3.668925 13.27558 5.365333 3.540168       6.499831 0.03 
1 1 1 12  16 21 o 29.65463 2.239980  125.4915       18.42147 12.84209      75.8   130.1170       20.30600 103.9843       43.78624 30.14334 2.431762 25.30277 6.234816 4.840572       6.692264 0.02 
1 1 1 12  16 22 o 16.86095 3.561743  43.04145       16.25193 18.65632      152.7  60.57632       21.55076 19.92032       24.74662 19.91107 4.012766 12.90422 4.929731 7.006851       6.356457 0.01 
1 1 1 12  16 23 o 20.62928 2.841320  62.56714       15.94178 10.44195      -101.5 87.00684       25.45284 46.79116       20.44968 23.90086 3.949461 17.30603 4.258794 6.594833       5.808233 0.01 
1 1 1 12  16 24 o 8.700059 4.050582  -17.43574      23.94729 16.42256      119.2  0.000000       0.000000 -17.43574      23.94729 ?        ?        8.700059 4.050582 ?              ?        0.01 
1 1 1 12  16 25 o 34.27134 2.490667  170.3957       23.68555 10.52517      -77.0  181.6526       32.24717 157.2082       34.90311 34.88212 3.349992 32.01086 3.988927 2.871265       5.209029 0.02 
1 1 1 12  17 0  o 87.83218 1.443544  1078.370       35.42374 33.01977      97.9   1062.866       49.91620 1094.102       50.27924 87.16994 2.049576 88.44239 2.034780 -1.272453      2.888094 0.11 
1 1 1 12  17 1  o 20.97101 1.890235  62.00085       10.95631 82.53458      -70.8  45.48447       15.53506 78.34613       15.45438 17.73926 3.254381 23.54184 2.382390 -5.802580      4.033209 0.06 
1 1 1 12  17 2  o 32.78509 1.521940  150.5847       13.90267 21.06022      -58.0  155.5483       19.67563 145.6356       19.64709 33.27771 2.127378 32.18923 2.197809 1.088478       3.058774 0.02 
1 1 1 12  17 3  o 95.44014 2.116292  1274.257       56.43097 94.06454      116.5  1252.967       73.93987 1303.957       87.33263 94.54804 2.802171 96.39973 3.247209 -1.851685      4.289118 0.28 
1 1 1 12  17 4  o 114.8659 1.637958  1844.759       52.56595 56.74280      -15.8  1849.269       74.00605 1840.166       74.67744 114.9574 2.304195 114.6718 2.330890 0.2856064      3.277555 0.20 
1 1 1 12  17 5  o 50.72917 1.461548  360.0525       20.69324 26.81045      176.7  359.4505       28.30776 360.7433       30.32567 50.65234 2.004257 50.73289 2.144325 -0.8054733E-01 2.935162 0.04 
1 1 1 12  17 6  o 131.6140 2.019675  2423.275       74.26673 16.37096      -13.8  2413.886       122.7889 2428.691       93.25861 131.1526 3.353726 131.7072 2.534363 -0.5545044     4.203626 0.06 
1 1 1 12  17 7  o 136.3203 2.147861  2600.390       81.80458 58.10366      36.4   2610.587       144.4986 2595.581       99.23911 136.2898 3.798511 136.1393 2.609087 0.1504364      4.608255 0.23 
1 1 1 12  17 8  o 129.3909 2.017768  2342.555       72.94334 73.67646      174.5  2333.791       89.06297 2360.414       127.1275 129.0967 2.469284 129.6238 3.513538 -0.5270691     4.294452 0.26 
1 1 1 12  17 9  o 93.18378 1.587215  1214.334       41.32253 40.15995      -52.9  1197.086       55.77692 1235.317       61.52237 92.47658 2.158798 93.92459 2.344460 -1.448013      3.186990 0.10 
1 1 1 12  17 10 o 76.28318 1.561481  813.8232       33.27947 33.50333      81.9   777.0831       43.36615 866.4561       51.90503 74.47932 2.086087 78.61841 2.365749 -4.139091      3.154129 0.07 
1 1 1 12  17 11 o 76.47213 1.585769  818.0339       33.88083 51.23222      -153.2 850.4943       45.01824 775.6300       51.45343 77.91048 2.069983 74.35057 2.480434 3.559914       3.230693 0.12 
1 1 1 12  17 12 o 73.42130 1.838760  755.1144       37.68914 38.95466      75.8   773.6459       43.16944 695.7110       77.29069 74.28889 2.081950 70.11880 3.961429 4.170082       4.475202 0.09 
1 1 1 12  17 13 o 76.71113 1.588658  823.6462       34.04863 40.16109      -100.3 831.8405       44.81022 812.4523       52.37372 77.00999 2.084581 76.04440 2.468375 0.9655838      3.230844 0.10 
1 1 1 12  17 14 o 100.9069 1.706079  1426.397       48.09840 37.56775      118.0  1489.746       66.29315 1355.982       69.89229 103.0046 2.303569 98.18270 2.550065 4.821899       3.436460 0.14 
1 1 1 12  17 15 o 89.68624 1.888103  1128.289       47.31104 6.903164      35.5   1147.169       70.34936 1112.699       63.92665 90.17079 2.795815 88.87058 2.577343 1.300209       3.802536 0.02 
1 1 1 12  17 16 o 51.64902 2.305579  376.1070       33.18615 12.98336      24.5   457.9509       58.07180 336.4170       40.44012 56.61420 3.691511 48.68761 2.987301 7.926586       4.748813 0.03 
1 1 1 12  17 17 o 80.78473 1.639829  915.7665       37.01166 33.28559      43.2   949.3324       49.14911 871.7983       56.25170 82.09437 2.144686 78.52680 2.567386 3.567566       3.345317 0.11 
1 1 1 12  17 18 o 34.38123 1.919539  166.8990       18.36545 68.81561      -162.6 173.6662       22.02223 151.4442       33.28043 35.00193 2.264095 32.25587 3.763550 2.746063       4.392088 0.10 
1 1 1 12  17 19 o 39.82789 1.966514  224.3604       21.81475 34.03710      -14.2  237.8755       24.65954 175.7133       46.78468 40.96059 2.162467 34.04432 5.073375 6.916264       5.515016 0.06 
1 1 1 12  17 20 o 10.18786 3.790954  12.10374       14.41920 36.83923      39.8   12.10374       14.41920 0.000000       0.000000 10.18786 3.790954 ?        ?        ?              ?        0.02 
1 1 1 12  17 21 o 21.23763 2.923619  66.08674       16.88771 20.25600      159.4  69.72388       21.17566 59.73131       27.99171 21.56341 3.644610 19.40940 5.097379 2.154007       6.266295 0.02 
1 1 1 12  17 22 o 16.50176 3.579633  41.52053       16.02794 12.29647      -71.5  47.81939       21.78683 34.09004       23.66311 17.44151 4.455405 14.93476 4.906026 2.506750       6.627196 0.01 
1 1 1 12  17 23 o 12.17584 4.888365  15.02950       25.37261 21.60140      64.4   0.000000       0.000000 15.02950       25.37261 ?        ?        12.17584 4.888365 ?              ?        0.01 
1 1 1 12  17 24 o 42.79916 2.215393  263.2586       26.40074 10.88788      -95.6  263.9233       35.12607 262.3955       40.02420 42.37528 2.986041 41.91041 3.448626 0.4648705      4.561738 0.02 
1 1 1 12  17 25 o 12.41196 4.210983  22.93630       17.41059 17.26367      -79.0  9.961100       22.09099 44.21002       28.28654 10.94496 4.498842 16.40573 5.362490 -5.460767      6.999706 0.01 
1 1 1 12  18 0  o 91.93737 1.471669  1181.657       37.80184 47.29108      -100.2 1161.691       53.20382 1202.011       53.71967 91.12257 2.089806 92.69147 2.074353 -1.568901      2.944525 0.16 
1 1 1 12  18 1  f 34.28008 1.892338  164.8616       18.05357 73.81411      -10.7  152.6466       20.17763 213.8886       40.42418 32.95519 2.204142 38.85384 3.771266 -5.898647      4.368145 0.09 
1 1 1 12  18 2  o 23.58968 1.836208  78.29808       12.00668 27.65077      98.8   71.38319       17.17095 84.91372       16.79530 22.40108 2.804874 24.50291 2.487798 -2.101830      3.749194 0.02 
1 1 1 12  18 3  o 111.4063 1.607310  1735.408       50.02881 9.486987      -3.2   1699.480       69.43665 1774.193       72.14383 110.1977 2.255306 112.5904 2.293439 -2.392715      3.216562 0.03 
1 1 1 12  18 4  o 78.24374 1.479465  855.9141       32.34186 24.55747      -120.2 862.1776       45.46845 849.4996       46.01299 78.47160 2.075718 77.88858 2.116404 0.5830154      2.964417 0.06 
1 1 1 12  18 5  o 73.83609 1.629811  762.3552       33.62147 94.84468      -9.8   725.6936       51.80529 789.0339       44.19278 71.93805 2.581722 75.06186 2.109366 -3.123810      3.333873 0.22 
1 1 1 12  18 6  o 135.8559 2.137049  2583.059       81.11548 56.08100      151.3  2616.316       144.0509 2567.618       98.15679 136.4096 3.783379 135.3903 2.594908 1.019257       4.587756 0.23 
1 1 1 12  18 7  o 59.13571 1.529754  489.3358       25.25325 55.77949      -125.6 472.8477       33.32605 511.5708       38.70053 58.09051 2.056618 60.40301 2.297418 -2.312500      3.083473 0.10 
1 1 1 12  18 8  o 50.73636 1.708914  360.4957       24.18967 24.25793      -4.0   380.3100       29.50572 319.8781       42.24480 52.08751 2.031399 47.63388 3.192726 4.453625       3.784188 0.04 
1 1 1 12  18 9  o 94.57309 1.783138  1251.406       47.11544 62.59629      101.5  1293.299       58.30496 1172.568       79.98356 96.10665 2.171407 91.34224 3.138803 4.764412       3.816686 0.17 
1 1 1 12  18 10 o 113.1711 1.915601  1792.874       60.56912 64.66306      -165.0 1820.655       74.30122 1737.845       104.5732 113.9876 2.333069 111.1300 3.371949 2.857590       4.100396 0.23 
1 1 1 12  18 11 o 102.9836 1.936032  1485.164       55.70463 43.72945      -3.5   1478.458       64.82379 1504.095       108.9190 102.7057 2.259067 103.2174 3.783339 -0.5117264     4.406477 0.14 
1 1 1 12  18 12 o 32.09570 1.980567  144.8939       17.67366 24.88551      2.9    154.9170       21.16455 121.8019       32.12459 33.15342 2.299158 29.06924 4.066530 4.084177       4.671487 0.03 
1 1 1 12  18 13 o 87.37871 1.625052  1069.330       39.67197 25.28044      -59.5  1116.523       53.49589 1011.661       59.13648 89.20052 2.146556 84.80499 2.498602 4.395523       3.294042 0.09 
1 1 1 12  18 14 o 42.46818 1.742770  253.2610       20.63435 28.45981      9.0    267.1892       25.13029 224.4389       36.15042 43.57662 2.070029 39.70211 3.288508 3.874512       3.885783 0.05 
1 1 1 12  18 15 o 51.67981 1.655100  374.8794       23.86687 9.865849      -66.4  369.9119       29.55507 384.1913       40.46509 51.26759 2.067617 52.09262 2.790495 -0.8250389     3.473025 0.02 
1 1 1 12  18 16 o 17.82589 3.161156  46.39914       15.16732 37.93420      -107.7 47.36106       17.59413 43.61587       29.92796 17.91086 3.640175 17.31034 5.503362 0.6005135      6.598323 0.03 
1 1 1 12  18 17 o 25.72683 2.225930  94.06847       15.84234 11.79786      -62.0  104.6140       18.60382 66.24414       30.21902 27.08593 2.486076 20.81523 5.209183 6.270702       5.772016 0.01 
1 1 1 12  18 18 o 36.70655 1.852648  190.3203       18.93830 21.91457      108.1  184.3046       22.26068 206.0828       36.03392 36.03302 2.222002 37.69997 3.459590 -1.666954      4.111697 0.04 
1 1 1 12  18 19 o 39.19003 1.985873  217.6608       21.67305 21.83667      100.4  219.3302       23.57349 208.5414       55.09648 39.29062 2.155716 36.66084 5.552769 2.629784       5.956539 0.04 
1 1 1 12  18 20 o 29.56245 2.413998  125.3987       19.76486 10.31633      -119.3 125.3987       19.76486 0.000000       0.000000 29.56245 2.413998 ?        ?        ?              ?        0.02 
1 1 1 12  18 21 o 30.95818 2.504357  138.2766       21.47643 2.504624      -118.5 147.2203       25.29730 115.1943       40.64007 31.79092 2.879323 26.59826 5.643734 5.192663       6.335790 0.00 
1 1 1 12  18 22 o 6.735752 3.094867  -8.593210      13.31500 20.49718      14.0   2.400518       18.36326 -20.78099      19.33479 9.363157 3.990593 7.367049 3.494366 1.996109       5.304284 0.01 
1 1 1 12  18 23 o 36.88164 2.322407  196.2346       23.80941 19.28630      115.3  212.1699       31.60768 175.3314       36.20099 37.95910 3.004836 33.90570 3.892011 4.053402       4.916990 0.03 
1 1 1 12  18 24 o 14.56182 4.050674  33.54626       17.07825 11.28828      -168.8 39.05378       21.63687 24.44442       27.81514 15.54643 4.633950 13.50226 5.208939 2.044169       6.971839 0.01 
1 1 1 12  19 0  o 102.3870 1.836184  1466.385       52.52571 12.92111      97.2   1543.635       64.33717 1311.978       90.95862 105.0196 2.192708 96.63606 3.374121 8.383545       4.024010 0.05 
1 1 1 12  19 1  o 71.15412 1.394866  707.8092       27.72959 56.29984      -149.2 716.5776       39.63892 699.4057       38.80548 71.53780 1.985160 70.67628 1.967122 0.8615112      2.794714 0.14 
1 1 1 12  19 2  o 102.1228 1.553314  1458.306       44.31927 6.109625      58.0   1497.539       63.58877 1421.246       61.80320 103.4367 2.200366 100.7679 2.195219 2.668800       3.108150 0.02 
1 1 1 12  19 3  o 112.9009 1.626678  1782.573       51.31092 60.34933      15.9   1808.673       72.86017 1756.891       72.27261 113.6635 2.294343 112.0230 2.309169 1.640465       3.255192 0.23 
1 1 1 12  19 4  o 111.4406 1.925472  1737.609       59.95030 62.09137      -110.4 1788.071       108.8859 1715.658       71.81544 112.7972 3.459203 110.6948 2.322094 2.102425       4.166318 0.23 
1 1 1 12  19 5  o 143.8546 1.870889  2895.374       75.19392 27.60485      59.8   2843.166       104.2045 2952.092       108.6130 142.4456 2.618344 145.1383 2.678482 -2.692764      3.745663 0.13 
1 1 1 12  19 6  f 107.1141 1.861537  1605.415       55.70945 52.94935      82.4   1681.508       91.95259 1561.287       70.02377 109.4374 3.010233 105.5774 2.373907 3.859978       3.833658 0.18 
1 1 1 12  19 7  o 90.31674 1.564711  1140.914       39.48327 30.16433      -75.2  1184.625       54.83407 1093.848       56.89870 91.98194 2.133718 88.34048 2.307298 3.641457       3.142671 0.08 
1 1 1 12  19 8  o 106.2040 1.658974  1577.982       49.22562 105.0046      56.9   1593.900       67.87672 1560.323       71.49521 106.6688 2.277574 105.5197 2.425115 1.149094       3.326940 0.34 
1 1 1 12  19 9  o 77.05656 1.572770  830.7141       33.85990 51.55054      -136.8 836.3276       45.48138 823.7343       50.71530 77.24169 2.109492 76.62270 2.371887 0.6189880      3.174241 0.13 
1 1 1 12  19 10 o 54.18609 1.866309  411.6376       28.21197 45.17492      -77.7  415.7447       31.32081 393.9753       64.95145 54.43450 2.063169 52.56261 4.465055 1.871891       4.918677 0.08 
1 1 1 12  19 11 o 35.00602 1.972537  172.2775       19.21401 15.26857      -61.8  169.1382       22.07939 182.0727       39.00086 34.64560 2.293932 35.65545 3.983009 -1.009842      4.596356 0.02 
1 1 1 12  19 12 o 53.71239 2.046621  405.3172       30.65684 16.32718      7.3    405.3172       30.65684 0.000000       0.000000 53.71239 2.046621 ?        ?        ?              ?        0.04 
1 1 1 12  19 13 o 21.14974 4.041507  65.72710       23.01099 49.35956      140.7  120.8089       38.53138 35.19186       28.68873 28.60033 5.004233 16.04309 5.405606 12.55724       7.366338 0.04 
1 1 1 12  19 14 o 19.40515 2.650879  54.07520       13.99668 10.63528      -70.1  53.54762       15.89210 55.89959       29.55282 19.22414 3.061430 19.31216 5.311841 -0.8801842E-01 6.130906 0.01 
1 1 1 12  19 15 o 43.89324 1.750910  270.9351       21.42890 27.62066      114.0  288.5075       26.43394 237.2510       36.59813 45.23234 2.097423 40.73411 3.242549 4.498230       3.861775 0.05 
1 1 1 12  19 16 o 30.84908 1.949286  134.4922       16.71484 24.77732      90.0   132.7262       19.58810 139.2227       32.05798 30.57390 2.310235 30.91012 3.791455 -0.3362217     4.439855 0.04 
1 1 1 12  19 17 o 47.63031 1.897493  320.2457       25.20023 28.21249      -68.1  321.4059       32.62178 318.5287       39.68425 47.54807 2.464042 47.12596 3.030084 0.4221115      3.905498 0.07 
1 1 1 12  19 18 o 41.55663 1.968222  244.6205       22.78711 32.54398      73.5   258.0058       24.83479 173.3453       57.30801 42.64347 2.090851 32.78270 6.486667 9.860767       6.815314 0.07 
1 1 1 12  19 19 o 39.69337 1.760026  222.9384       19.47003 19.47898      -73.7  266.6966       24.39509 146.1560       32.31496 43.33590 2.020416 31.37906 3.760810 11.95684       4.269166 0.04 
1 1 1 12  19 20 o 30.69724 2.228317  135.0382       18.98104 15.81101      -106.1 179.8001       25.13760 75.66518       28.95103 35.30607 2.565889 21.85416 4.866507 13.45191       5.501516 0.03 
1 1 1 12  19 21 o 25.98137 2.412198  97.70037       17.31001 5.782865      -26.0  117.2377       24.46122 78.10273       24.49894 28.14628 3.165427 22.50429 4.045159 5.641993       5.136461 0.01 
1 1 1 12  19 23 o 19.35357 3.418292  57.23138       17.80767 11.74337      -119.8 77.36275       22.78147 25.60935       28.55223 22.37739 3.778248 13.71553 5.281108 8.661860       6.493478 0.01 
1 1 1 12  20 0  o 91.52409 1.486479  1171.356       38.01064 47.60302      162.2  1205.460       54.68444 1139.475       52.87169 92.79960 2.109147 90.22502 2.097420 2.574577       2.974504 0.16 
1 1 1 12  20 1  o 25.08184 1.904771  88.53313       13.24810 47.88852      -75.5  85.32466       17.79177 92.52593       19.84765 24.53520 2.636820 25.53464 2.829502 -0.9994373     3.867674 0.05 
1 1 1 12  20 2  o 71.47931 1.423144  714.4237       28.42105 43.88860      -37.5  718.3511       40.15098 710.4796       40.23603 71.61365 2.008717 71.21841 2.024197 0.3952332      2.851722 0.12 
1 1 1 12  20 3  f 43.87102 1.882082  269.8194       23.01525 37.12360      1.0    264.3052       48.15950 271.4515       26.20085 43.14287 4.042500 43.98120 2.138658 -0.8383369     4.573365 0.06 
1 1 1 12  20 4  f 40.20562 1.597227  226.4630       17.90602 44.87192      -123.2 251.3310       25.08285 200.6195       25.57006 42.31460 2.128495 37.76165 2.436657 4.552952       3.235397 0.06 
1 1 1 12  20 5  o 60.12546 1.483936  505.6018       24.92783 12.89644      -100.8 537.5103       34.81424 472.0313       35.70937 61.93047 2.014745 58.01215 2.207218 3.918320       2.988479 0.03 
1 1 1 12  20 6  o 102.0034 1.609864  1455.560       45.87907 75.54147      64.9   1506.567       64.85608 1404.469       64.90958 103.7062 2.238386 100.1203 2.320470 3.585945       3.224120 0.26 
1 1 1 12  20 7  o 80.64547 1.550366  909.8478       34.93213 79.15244      108.7  963.4113       48.82679 853.6862       49.99699 82.90777 2.109624 78.01616 2.296261 4.891609       3.118225 0.22 
1 1 1 12  20 8  o 64.06941 1.730298  574.9912       30.94460 57.67701      -135.5 609.7736       46.32734 546.9709       41.58094 65.88156 2.521536 62.41007 2.389085 3.471489       3.473596 0.13 
1 1 1 12  20 9  o 72.96978 1.566217  745.2054       31.93050 63.15678      -50.2  794.6739       43.32896 686.4115       47.23678 75.27348 2.062219 69.90025 2.422410 5.373238       3.181323 0.16 
1 1 1 12  20 10 o 67.60877 1.578942  639.9688       29.82496 95.99505      82.9   692.7446       40.10262 574.6478       44.61505 70.25868 2.045146 63.90937 2.503496 6.349316       3.232664 0.24 
1 1 1 12  20 11 o 38.50721 1.829768  208.3551       19.62929 68.73768      -97.2  231.2087       24.41253 166.5549       33.01596 40.52337 2.164085 34.12932 3.512564 6.394047       4.125696 0.11 
1 1 1 12  20 12 o 27.26494 3.390870  106.8933       25.27356 6.365813      125.2  155.1266       40.86949 77.02689       32.16014 32.59235 4.617321 22.67141 5.189584 9.920942       6.946326 0.01 
1 1 1 12  20 13 o 89.55666 1.788883  1125.692       44.76006 19.73222      144.8  1138.566       54.20192 1098.089       79.36743 89.97174 2.156243 87.92747 3.236298 2.044266       3.888831 0.08 
1 1 1 12  20 14 o 17.32878 2.902926  43.65657       13.55784 22.79405      -66.8  31.52759       15.29106 88.24506       29.31816 14.57520 3.737531 24.37142 4.470405 -9.796223      5.826976 0.02 
1 1 1 12  20 15 o 49.11774 1.693916  339.4092       23.21082 10.42558      51.9   355.6724       28.88384 309.7623       38.99796 50.19740 2.063907 46.56377 3.013854 3.633625       3.652811 0.03 
1 1 1 12  20 16 o 23.83608 2.262832  81.07343       14.88897 31.75939      -141.9 77.33673       16.91822 93.90722       31.35368 23.18174 2.660298 24.90939 4.676914 -1.727654      5.380587 0.04 
1 1 1 12  20 17 o 51.20211 1.850993  370.5535       26.43554 15.77729      176.0  384.8817       29.37719 309.5656       60.60890 52.12584 2.021018 45.25149 4.870541 6.874344       5.273204 0.04 
1 1 1 12  20 18 o 47.28640 1.697286  315.9452       22.38706 9.978966      -34.7  362.4513       27.81482 230.4064       37.72273 50.55205 1.973157 39.65868 3.438448 10.89338       3.964375 0.03 
1 1 1 12  20 19 o 21.99914 2.613192  70.42242       15.74811 13.11824      11.8   86.62490       19.39818 39.09981       26.97113 24.31867 2.912915 15.90440 5.238395 8.414269       5.993818 0.02 
1 1 1 12  20 20 o 12.77075 3.779783  24.91097       14.43604 7.054005      -106.3 38.25169       18.40802 3.599596       23.26608 15.61844 4.148755 10.48149 4.480223 5.136956       6.106109 0.00 
1 1 1 12  20 21 o 6.069184 2.897130  -16.83446      13.72477 14.81057      105.0  -12.19356      16.34296 -27.93921      25.28043 7.238129 3.361873 8.250015 3.936438 -1.011887      5.176652 0.00 
1 1 1 12  20 22 o 10.36950 3.912166  13.30908       15.46693 14.32753      -143.5 16.69095       18.77323 6.162666       27.29007 11.40352 4.308342 11.30706 4.843102 0.9646511E-01  6.482087 0.01 
1 1 1 12  20 23 o 11.24598 4.312617  15.86786       18.98663 19.80197      -8.4   15.86786       18.98663 0.000000       0.000000 11.24598 4.312617 ?        ?        ?              ?        0.01 
1 1 1 12  21 0  o 106.3400 1.584711  1581.844       47.08230 63.98656      -20.2  1624.666       67.90597 1542.201       65.33716 107.6947 2.256851 104.9294 2.228702 2.765221       3.171828 0.26 
1 1 1 12  21 1  o 68.46558 2.040629  656.9065       38.99081 61.82660      117.3  656.9065       38.99081 0.000000       0.000000 68.46558 2.040629 ?        ?        ?              ?        0.16 
1 1 1 12  21 2  o 61.01918 2.008922  521.8788       34.20171 26.41749      -28.2  629.6347       61.74569 474.1835       41.07944 66.84765 3.316407 58.10135 2.536737 8.746296       4.175355 0.06 
1 1 1 12  21 3  o 84.90506 1.655388  1008.658       39.26848 36.45071      -13.8  1021.155       49.87686 988.2801       63.68974 85.38876 2.090680 83.88531 2.721120 1.503456       3.431536 0.11 
1 1 1 12  21 4  o 36.83948 1.640478  190.2651       16.84240 78.99120      179.8  195.7471       23.16505 184.1175       24.53111 37.31175 2.232376 36.15849 2.442599 1.153255       3.309047 0.10 
1 1 1 12  21 5  o 87.82909 2.237431  1081.680       54.85866 38.77005      -2.2   0.000000       0.000000 1081.680       54.85866 ?        ?        87.82909 2.237431 ?              ?        0.13 
1 1 1 12  21 6  o 25.15952 2.174919  89.36968       15.13822 24.20453      27.5   92.72802       19.80235 84.64717       23.48232 25.54164 2.821963 24.25789 3.571580 1.283749       4.551885 0.02 
1 1 1 12  21 7  o 32.90219 2.277896  152.5356       20.81039 37.14382      -124.3 174.2004       22.52494 26.25865       54.38112 35.16816 2.305175 18.01623 7.182376 17.15192       7.543233 0.05 
1 1 1 12  21 8  o 10.03501 3.611221  11.96507       12.91824 57.10826      -69.7  14.26072       15.77432 7.290166       22.51044 11.00924 3.986675 11.23280 4.570217 -0.2235632     6.064690 0.02 
1 1 1 12  21 9  o 58.32705 1.755783  477.1363       28.57965 77.65361      123.1  522.6904       42.47079 439.4368       38.63624 60.92923 2.500216 55.86114 2.481760 5.068085       3.522813 0.19 
1 1 1 12  21 10 o 8.760323 3.489061  5.669827       12.82092 11.02754      74.8   -8.758951      14.97108 45.35957       24.83005 7.366750 3.345181 17.51346 4.888842 -10.14671      5.923767 0.00 
1 1 1 12  21 11 o 45.72552 2.278280  294.8557       29.01392 43.05697      -167.6 303.8365       49.37304 290.1185       35.85873 46.01537 3.876410 45.23514 2.851834 0.7802353      4.812433 0.09 
1 1 1 12  21 12 o 59.02629 1.603070  489.0290       26.41232 11.78436      38.5   529.4760       34.18547 429.1264       41.60268 61.34132 1.997363 55.04308 2.713618 6.298241       3.369448 0.04 
1 1 1 12  21 13 o 55.57953 1.624248  433.9582       25.19486 14.22085      -40.7  453.4092       32.02042 402.3416       40.82386 56.72561 2.023641 53.23384 2.754195 3.491768       3.417706 0.04 
1 1 1 12  21 14 o 7.431354 3.209184  -1.026271      12.17034 15.07689      -48.3  1.385313       13.06137 -16.91439      33.52538 8.061745 3.397503 10.98451 4.994994 -2.922770      6.040943 0.01 
1 1 1 12  21 15 o 32.82892 1.918253  152.4813       17.51770 7.202140      23.3   169.6850       20.71320 109.2673       32.82822 34.58182 2.154524 26.96039 4.517928 7.621431       5.005362 0.01 
1 1 1 12  21 16 o 34.03311 1.895149  164.1067       17.94888 29.31102      4.5    189.6849       21.29851 101.4257       33.34130 36.54161 2.094954 25.68811 4.822641 10.85350       5.258013 0.06 
1 1 1 12  21 17 f 12.56563 3.460840  23.75043       12.53552 13.62304      -88.8  31.14575       13.83544 -10.14940      29.62194 14.34484 3.486641 10.55139 4.756573 3.793450       5.897597 0.01 
1 1 1 12  21 18 o 14.90914 3.065995  33.35501       12.34459 21.64093      154.6  40.74949       13.96133 6.859776       26.42756 16.49258 3.144635 11.47696 4.834544 5.015619       5.767283 0.02 
1 1 1 12  21 19 o 8.029210 3.386365  2.147881       12.99173 12.26318      -64.9  -9.865614      15.19439 34.80817       25.05293 7.159343 3.295540 15.00364 5.051459 -7.844302      6.031403 0.00 
1 1 1 12  21 20 o 21.03718 2.614553  65.00581       15.03660 11.80281      72.5   86.14747       21.16705 43.46838       21.36425 23.97060 3.243776 16.44888 4.513224 7.521719       5.557992 0.02 
1 1 1 12  21 21 o 24.90038 2.679715  91.32362       18.34945 12.79002      113.6  104.3853       22.41104 64.75861       31.96079 26.42150 3.094504 19.37473 5.593667 7.046770       6.392579 0.02 
1 1 1 12  21 22 o 15.87921 4.171366  40.69613       18.74208 16.58238      -103.8 40.69613       18.74208 0.000000       0.000000 15.87921 4.171366 ?        ?        ?              ?        0.01 
1 1 1 12  22 0  o 119.7241 1.662362  2006.013       55.60553 17.79158      107.7  2282.115       129.7179 1943.857       61.54707 127.2046 3.653729 117.8263 1.869625 9.378342       4.104295 0.09 
1 1 1 12  22 1  o 72.65285 1.450392  738.3959       29.44076 32.17870      -159.6 738.6028       41.88810 738.1938       41.38745 72.58188 2.067733 72.56483 2.043452 0.1704407E-01  2.907098 0.09 
1 1 1 12  22 2  o 91.52431 1.524192  1171.999       38.97509 32.62144      -82.0  1250.373       57.04131 1103.366       53.37898 94.46107 2.161354 88.73565 2.153085 5.725426       3.050775 0.12 
1 1 1 12  22 3  o 94.86353 1.738006  1259.779       46.06397 42.14736      -157.7 1304.721       76.39661 1234.107       57.74072 96.33017 2.841685 93.83215 2.202519 2.498024       3.595311 0.16 
1 1 1 12  22 4  o 58.74191 1.607386  483.3206       26.35546 31.48187      167.5  482.2367       33.54463 485.0689       42.60302 58.62695 2.051089 58.72170 2.603225 -0.9475327E-01 3.314174 0.08 
1 1 1 12  22 5  o 20.94411 2.303187  62.26916       13.25510 52.35589      -36.9  46.56800       17.40119 83.97314       20.45892 17.85213 3.612977 24.23437 3.091944 -6.382240      4.755389 0.05 
1 1 1 12  22 6  o 77.92171 1.814776  850.6492       39.50866 7.837556      -177.2 848.8730       44.77837 856.8914       83.94344 77.78067 2.062382 77.71613 3.878281 0.6454468E-01  4.392549 0.03 
1 1 1 12  22 7  o 50.60665 1.576662  358.9926       22.26522 16.08245      53.9   400.4792       30.12277 309.0302       33.05692 53.39631 2.022828 46.81697 2.536726 6.579338       3.244505 0.04 
1 1 1 12  22 8  o 9.721489 3.574118  10.70948       12.74876 19.10372      87.8   18.83475       15.58714 -5.710253      22.15799 11.86184 3.984411 9.624030 4.239200 2.237809       5.817762 0.01 
1 1 1 12  22 9  o 67.65349 1.547765  641.4120       29.25540 27.07015      128.3  659.8427       38.95183 617.5606       44.31114 68.50954 2.037271 66.19441 2.399939 2.315125       3.148043 0.09 
1 1 1 12  22 10 o 48.29744 1.653756  327.5756       22.28257 49.02308      -45.1  329.8093       28.58168 324.1142       35.58008 48.38086 2.119623 47.83980 2.672617 0.5410576      3.411112 0.12 
1 1 1 12  22 11 o 13.98560 3.619943  28.96605       14.25329 33.27214      145.9  43.98085       17.43840 -1.252940      24.73927 17.22426 3.731780 10.60865 4.578354 6.615605       5.906565 0.02 
1 1 1 12  22 12 o 32.68340 1.920558  150.8007       17.46012 17.88940      0.5    169.8347       21.32366 112.0758       30.41522 34.63382 2.215305 27.61965 4.062794 7.014170       4.627512 0.03 
1 1 1 12  22 13 o 14.62921 3.331617  31.82081       13.31141 18.74240      -95.7  42.41938       15.37069 0.2505425E-01  26.62284 16.92816 3.368448 11.05333 4.759682 5.874830       5.831039 0.02 
1 1 1 12  22 14 o 31.92657 2.122800  144.7381       18.82775 29.23292      -132.1 159.5932       20.26405 50.95133       50.91652 33.51824 2.175641 19.11553 7.121641 14.40270       7.446556 0.05 
1 1 1 12  22 15 o 42.06746 1.735051  250.0495       20.34867 18.51624      109.8  258.8301       24.36925 229.8276       36.98226 42.70638 2.048361 39.70879 3.365124 2.997585       3.939523 0.05 
1 1 1 12  22 16 o 17.26924 3.080930  44.31258       14.31970 9.302961      127.1  47.07850       15.35636 25.87671       39.64606 17.77086 3.211075 15.27963 6.118744 2.491228       6.910140 0.01 
1 1 1 12  22 17 o 16.29236 4.314859  41.48593       19.94921 20.28602      112.4  65.27423       29.64022 21.78635       26.97293 20.08778 5.230633 13.34142 5.134038 6.746359       7.329248 0.02 
1 1 1 12  22 18 o 24.99629 2.161919  89.95737       14.94995 8.490405      -67.8  103.6799       17.70096 55.81236       27.92175 26.76157 2.392628 18.44281 5.197245 8.318760       5.721540 0.01 
1 1 1 12  22 19 o 31.51431 2.107853  142.8317       18.45248 18.92798      -36.7  252.8469       27.42769 51.86283       24.94073 41.82722 2.356565 17.77673 4.875911 24.05050       5.415524 0.04 
1 1 1 12  22 20 o 19.36958 3.047045  56.58710       15.94558 22.90245      125.1  68.65443       18.90967 26.88886       29.66497 21.25037 3.291312 13.87746 5.372456 7.372910       6.300478 0.03 
1 1 1 12  22 21 o 17.53815 3.894137  48.88883       18.58398 8.420827      -103.5 48.88883       18.58398 0.000000       0.000000 17.53815 3.894137 ?        ?        ?              ?        0.01 
1 1 1 12  22 22 o 25.93232 3.248761  102.2655       23.02291 3.528289      179.9  102.2655       23.02291 0.000000       0.000000 25.93232 3.248761 ?        ?        ?              ?        0.01 
1 1 1 12  23 0  o 37.16597 1.327441  193.4796       13.76175 16.94466      -108.5 189.9924       26.68991 194.7424       16.06142 36.68615 2.621231 37.26954 1.545834 -0.5833931     3.043099 0.03 
1 1 1 12  23 1  o 44.74111 1.324909  280.2854       16.54341 24.77293      44.8   255.7115       34.07346 287.8650       18.92353 42.54332 2.883687 45.32826 1.496297 -2.784939      3.248778 0.05 
1 1 1 12  23 2  o 88.83260 1.537594  1104.586       38.16145 45.05000      -162.2 1202.069       55.94826 1019.775       52.18493 92.57859 2.163043 85.23780 2.193123 7.340790       3.080348 0.19 
1 1 1 12  23 3  o 43.35544 1.535109  263.4651       18.56555 39.10315      11.7   286.0760       26.51251 241.7097       26.00611 45.11489 2.109230 41.44189 2.254570 3.673004       3.087384 0.08 
1 1 1 12  23 4  o 53.52173 1.852665  401.9647       27.66194 11.78355      31.9   413.3262       30.81575 354.8260       62.76856 54.24865 2.036784 49.70431 4.571145 4.544342       5.004384 0.03 
1 1 1 12  23 5  o 44.08099 1.645915  272.6017       20.23514 14.18928      -30.8  298.4155       26.29082 235.0865       31.69431 46.07178 2.047598 40.75985 2.800171 5.311928       3.468950 0.03 
1 1 1 12  23 6  o 38.38346 1.760814  206.9937       18.83259 26.61703      -143.1 205.1845       23.73409 210.0692       30.94447 38.14815 2.236649 38.48221 2.899469 -0.3340645     3.661901 0.05 
1 1 1 12  23 7  o 21.64833 2.322030  66.68217       13.82518 32.45345      38.7   78.49593       17.47368 46.90855       22.60652 23.43604 2.719041 17.74592 4.541241 5.690111       5.293019 0.04 
1 1 1 12  23 8  o 8.586885 3.813585  -6.069983      18.29245 1.201989      -56.9  -5.492355      35.51389 -6.278572      21.34119 12.33618 5.402400 9.338269 4.134687 2.997910       6.803056 0.00 
1 1 1 12  23 9  o 16.36465 3.043468  39.16119       13.40307 19.44338      -49.9  55.26414       16.35022 6.171511       23.40236 19.50350 3.104507 11.17283 4.615302 8.330667       5.562282 0.02 
1 1 1 12  23 10 o 48.97316 1.606162  337.0178       21.94677 9.090811      136.7  349.1515       28.20181 318.3865       34.94645 49.76081 2.032797 47.35792 2.651781 2.402893       3.341288 0.03 
1 1 1 12  23 11 o 60.33374 2.040541  513.6085       34.34718 24.11629      89.6   513.6085       34.34718 0.000000       0.000000 60.33374 2.040541 ?        ?        ?              ?        0.08 
1 1 1 12  23 12 o 26.90345 2.320946  103.1913       17.27510 34.54885      -69.9  106.4096       21.81820 97.78365       28.28215 27.16677 2.920354 25.65429 4.082530 1.512489       5.019514 0.06 
1 1 1 12  23 13 o 12.20377 3.652845  21.93399       13.42321 22.32956      145.3  18.53253       14.00041 60.65271       47.23550 11.46955 3.773977 19.88641 6.928907 -8.416862      7.890036 0.02 
1 1 1 12  23 14 o 55.76154 1.645744  438.8099       25.61135 10.68543      93.4   522.4485       32.98176 311.7719       40.64781 60.72731 1.946437 46.35115 3.157672 14.37616       3.709381 0.04 
1 1 1 12  23 15 o 22.17052 2.554843  71.30408       15.53622 21.80539      -40.0  89.77164       17.76732 11.31250       32.02301 24.89433 2.592463 12.84136 5.359607 12.05298       5.953675 0.03 
1 1 1 12  23 16 o 13.73291 4.412928  28.59995       19.20366 15.79987      -61.8  19.04564       27.20242 38.09222       27.11395 12.97706 5.109446 15.67759 5.254936 -2.700530      7.329447 0.01 
1 1 1 12  23 17 o 9.138774 3.496535  9.281941       12.46169 27.07565      164.3  9.952096       13.30583 4.497390       35.55290 9.430933 3.611846 12.46577 5.433316 -3.034838      6.524290 0.02 
1 1 1 12  23 18 o 7.755965 3.254666  2.537511       11.90572 32.13073      1.3    4.957633       14.25169 -3.052753      21.66026 8.725589 3.602762 9.364955 4.154994 -0.6393661     5.499443 0.01 
1 1 1 12  23 19 o 15.37434 3.124244  36.20644       12.96186 20.51098      -136.2 43.63710       16.50775 24.25935       20.93173 16.68699 3.643189 12.79314 4.597669 3.893847       5.866122 0.02 
1 1 1 12  23 20 o 8.389999 3.576940  2.320310       14.76166 4.926117      -100.1 2.320310       14.76166 0.000000       0.000000 8.389999 3.576940 ?        ?        ?              ?        0.00 
1 1 1 12  23 21 o 29.35056 2.439558  126.5099       19.82431 9.995030      67.3   148.8054       24.52760 84.50511       33.66635 31.60457 2.806924 21.82205 5.519130 9.782522       6.191899 0.02 
1 1 1 12  24 0  o 37.34674 1.373335  195.4875       14.30539 41.06538      88.6   175.9548       27.98163 202.3992       16.64508 35.22674 2.867875 37.98300 1.571902 -2.756260      3.270410 0.08 
1 1 1 12  24 1  o 62.07058 1.506698  539.5226       26.12901 23.47234      -123.4 554.2558       38.43972 526.8684       35.62465 62.78913 2.194589 61.23527 2.085318 1.553860       3.027337 0.08 
1 1 1 12  24 2  o 58.20291 1.313372  474.1516       21.35715 28.56987      159.1  583.4194       45.45330 443.1926       24.19427 64.34291 2.533399 56.22909 1.541525 8.113823       2.965537 0.09 
1 1 1 12  24 3  o 66.50558 2.134666  621.9111       39.61283 20.15040      34.6   642.0479       49.18962 584.7563       66.81700 67.46593 2.614575 64.05111 3.750193 3.414825       4.571647 0.07 
1 1 1 12  24 4  o 73.25797 2.063871  754.4915       42.20028 20.41756      147.8  754.4915       42.20028 0.000000       0.000000 73.25797 2.063871 ?        ?        ?              ?        0.08 
1 1 1 12  24 5  o 16.90259 2.573061  41.18555       11.76816 38.61356      171.9  55.91338       15.77206 22.68838       17.67551 19.67053 2.961646 12.84140 4.241169 6.829127       5.172897 0.04 
1 1 1 12  24 6  o 51.14069 1.528795  367.0446       21.81920 42.53400      17.5   369.5906       29.21800 363.8347       32.80692 51.22502 2.045652 50.76456 2.319225 0.4604607      3.092490 0.13 
1 1 1 12  24 7  o 30.91255 2.704804  136.1903       23.12536 32.72194      -67.1  207.7775       41.23102 103.3349       27.93249 37.86207 3.956014 26.59537 3.872851 11.26670       5.536156 0.06 
1 1 1 12  24 8  o 17.46835 2.656044  44.14407       12.55502 22.32949      -165.8 54.19448       15.56607 25.43431       21.23837 19.31872 2.979664 13.65206 4.650620 5.666661       5.523284 0.02 
1 1 1 12  24 9  o 39.11603 1.684320  215.4277       18.36417 19.26949      79.9   231.9860       23.60013 190.0132       29.23798 40.50979 2.092270 36.44760 2.894996 4.062191       3.571918 0.05 
1 1 1 12  24 10 o 58.82983 1.562894  486.6396       25.66570 14.90384      -100.9 542.1923       34.37776 416.6838       38.57777 61.97639 1.987937 54.13539 2.557850 7.840996       3.239520 0.05 
1 1 1 12  24 11 o 42.19439 1.670871  251.0244       19.65843 5.458288      -79.2  279.1183       24.85962 204.1355       32.11617 44.40686 2.008906 37.61634 3.082904 6.790520       3.679674 0.02 
1 1 1 12  24 12 o 49.78856 1.888679  350.7267       26.22469 15.66153      -116.0 379.5205       29.02371 222.6734       61.20681 51.75135 2.011167 37.47781 6.051504 14.27354       6.376950 0.05 
1 1 1 12  24 13 o 11.12314 3.669739  17.60927       13.23456 16.53483      124.5  22.12936       14.98825 1.613166       28.19578 12.27028 3.893864 11.30575 4.883505 0.9645243      6.245862 0.01 
1 1 1 12  24 14 o 15.36708 3.646839  36.15063       15.42082 19.43931      128.3  33.82114       17.89847 42.86087       30.37773 14.78701 4.159042 16.56401 5.562340 -1.777000      6.945305 0.02 
1 1 1 12  24 15 o 12.17502 4.390793  20.31412       19.10991 25.46507      -30.7  41.36454       27.93628 1.801360       26.19834 16.14844 5.331861 10.83130 4.692941 5.317137       7.102988 0.02 
1 1 1 12  24 16 o 43.10471 1.660764  263.9127       19.96320 11.42790      157.2  299.2359       24.79822 198.8671       33.65112 45.76477 1.943876 36.49181 3.337516 9.272961       3.862340 0.04 
1 1 1 12  24 17 o 33.65467 2.024851  162.8327       18.95117 25.54054      11.0   208.9234       26.14798 111.8320       27.50551 37.87332 2.484846 26.93760 3.756739 10.93573       4.504170 0.06 
1 1 1 12  24 18 f 28.65462 2.088681  118.7161       16.60676 13.45376      -130.8 186.9616       23.62557 52.06522       23.34791 35.82444 2.373823 17.69791 4.658982 18.12653       5.228877 0.03 
1 1 1 12  24 19 o 5.594299 2.696423  -17.53696      12.55128 22.99494      164.6  -17.53696      12.55128 0.000000       0.000000 5.594299 2.696423 ?        ?        ?              ?        0.01 
1 1 1 12  24 20 f 12.76997 3.730602  26.04498       14.14052 17.59948      17.1   32.46524       16.31629 6.672562       28.34244 14.13021 3.969783 11.22977 4.873315 2.900437       6.285568 0.01 
1 1 1 12  25 0  o 60.44614 1.253317  511.5539       21.16607 20.54735      -153.0 565.9680       39.32909 489.3676       25.11308 63.38929 2.224133 59.06991 1.522948 4.319378       2.695577 0.07 
1 1 1 12  25 1  o 53.95806 1.270340  407.6936       19.15081 26.26598      -22.4  451.4293       35.67754 389.9918       22.69792 56.58787 2.261185 52.72143 1.542607 3.866440       2.737260 0.09 
1 1 1 12  25 2  o 8.995340 2.509405  11.74383       6.544225 18.17380      -85.1  -4.775865      19.35504 13.87616       6.953768 8.998136 3.962816 9.738035 2.532442 -0.7398996     4.702890 0.01 
1 1 1 12  25 3  o 57.51351 1.224578  463.2510       19.67738 13.25829      -111.2 607.4130       36.48616 404.1228       23.36684 65.69204 1.990241 53.65329 1.560467 12.03875       2.529054 0.05 
1 1 1 12  25 4  o 55.02496 1.381313  424.6720       21.21872 20.93179      171.2  498.2459       41.78073 399.1002       24.63168 59.33127 2.526253 53.29412 1.656271 6.037148       3.020792 0.08 
1 1 1 12  25 5  o 34.00258 1.700809  162.8081       16.10636 11.44859      -37.5  177.1873       22.41392 147.4557       23.16006 35.36691 2.280504 32.18075 2.597988 3.186161       3.456913 0.03 
1 1 1 12  25 6  o 28.83572 1.833208  117.4239       14.69261 24.57185      -78.5  119.4919       19.38948 114.6350       22.51633 28.97557 2.417096 28.26350 2.892154 0.7120724      3.769205 0.05 
1 1 1 12  25 7  o 38.64229 1.639935  210.2209       17.66492 13.51998      -80.3  213.4531       23.12286 205.6904       27.37623 38.83423 2.139426 38.00294 2.593924 0.8312950      3.362378 0.04 
1 1 1 12  25 8  o 41.65702 1.623493  244.3529       18.85893 26.03199      126.2  269.5234       24.93823 210.7306       28.82259 43.65205 2.050528 38.40480 2.703462 5.247246       3.393136 0.08 
1 1 1 12  25 9  o 15.82079 3.042327  36.98266       12.95931 14.39031      116.2  43.04723       15.23926 21.14060       24.63029 17.02609 3.322917 13.23208 4.948508 3.794017       5.960664 0.02 
1 1 1 12  25 10 o 27.67312 1.938214  108.7574       14.89072 28.54278      -23.6  114.4794       18.06850 96.64365       26.28983 28.30133 2.305039 25.48489 3.808963 2.816444       4.452123 0.06 
1 1 1 12  25 11 o 39.80777 1.696105  224.0606       18.82066 12.03228      70.4   261.2780       23.57103 158.5956       31.26149 42.90395 1.971664 32.83452 3.459692 10.06942       3.982076 0.04 
1 1 1 12  25 12 o 38.01060 1.745906  204.8236       18.49163 21.00029      -175.3 209.2287       22.17238 194.7600       33.51306 38.30173 2.079771 36.36935 3.335228 1.932373       3.930546 0.06 
1 1 1 12  25 13 o 24.78080 2.232648  88.43580       15.29217 15.97637      29.1   96.65270       17.68465 64.08067       30.44650 25.82665 2.481350 19.76371 5.373607 6.062941       5.918847 0.03 
1 1 1 12  25 14 o 33.56409 1.856394  160.6701       17.34048 14.36057      -101.6 180.8255       21.35051 121.6079       29.72285 35.48512 2.163817 28.22014 3.871783 7.264986       4.435404 0.04 
1 1 1 12  25 15 o 13.16018 3.440074  26.83266       12.78782 13.47854      145.8  37.47223       14.75133 -5.343570      25.65291 15.55448 3.481417 9.935362 4.456992 5.619122       5.655532 0.01 
1 1 1 12  25 16 o 32.33542 2.091566  150.9089       18.79424 25.80242      -76.2  202.0484       25.44262 89.48936       27.88282 37.21199 2.461010 23.57618 4.394678 13.63581       5.036841 0.06 
1 1 1 12  25 17 o 34.35636 1.911700  169.7691       18.27771 20.33533      95.9   243.8712       26.63006 103.7691       25.13210 40.91319 2.339441 25.90430 3.567137 15.00888       4.265847 0.06 
1 1 1 12  25 18 o 9.418524 3.466276  11.74045       11.99606 2.837842      -167.8 26.37323       15.06878 -13.58021      19.82222 12.84118 3.876313 7.875750 3.672954 4.965434       5.340074 0.00 
1 1 1 12  25 19 f 7.073444 3.135041  -2.153125      12.29956 8.468966      136.4  0.2459719      13.68016 -12.27186      28.09509 7.768919 3.378445 9.575615 4.433808 -1.806696      5.574275 0.00 
1 1 1 12  25 20 o 8.785687 4.128205  -17.60380      25.84022 9.550522      -73.3  0.000000       0.000000 -17.60380      25.84022 ?        ?        8.785687 4.128205 ?              ?        0.00 
1 1 1 12  26 0  f 22.85984 3.579918  76.51081       22.11440 7.797327      90.5   79.07366       25.67767 69.15096       43.51393 23.08532 4.132922 21.23285 6.620610 1.852468       7.804711 0.01 
1 1 1 12  26 1  o 58.29178 1.356693  476.4612       22.09528 22.70160      -148.8 567.3778       52.41446 456.8134       24.36607 63.09248 2.981902 57.02785 1.530666 6.064629       3.351817 0.10 
1 1 1 12  26 2  o 64.92559 1.272494  590.8841       23.08247 29.84762      -12.4  703.9332       42.96857 545.0275       27.36646 70.59834 2.181056 62.27935 1.574026 8.318996       2.689714 0.15 
1 1 1 12  26 3  o 30.25987 1.328301  128.6575       11.20250 30.46557      -171.7 186.9595       24.85403 113.7931       12.54958 36.25886 2.468133 28.41815 1.586905 7.840712       2.934271 0.07 
1 1 1 12  26 4  o 39.16477 1.410336  215.5474       15.40704 36.62020      2.8    279.9650       46.67292 207.6693       16.32199 43.86338 3.847404 38.42242 1.523489 5.440968       4.138060 0.11 
1 1 1 12  26 5  o 45.65626 1.573667  293.3210       20.04354 19.61265      -155.6 302.2542       28.29249 284.3200       28.39950 46.18904 2.198721 44.77163 2.277857 1.417404       3.165913 0.07 
1 1 1 12  26 6  o 30.43210 1.965948  131.2380       16.62589 19.29497      -111.5 140.9755       24.87077 123.3707       22.35503 31.29974 2.876185 29.29779 2.763705 2.001949       3.988797 0.05 
1 1 1 12  26 7  o 31.58226 1.778230  141.0535       15.62731 31.26773      100.4  144.6685       20.62919 136.1855       23.93906 31.84734 2.334676 30.74942 2.817796 1.097919       3.659329 0.07 
1 1 1 12  26 8  o 21.85639 2.231599  68.48891       13.43614 26.65862      64.1   75.56706       16.79096 55.88798       22.40355 22.84506 2.681708 19.08918 4.303803 3.755877       5.070925 0.05 
1 1 1 12  26 9  o 10.18666 3.596953  13.62515       12.75752 48.78464      -41.1  15.53594       13.29486 -8.589920      45.33165 10.67700 3.678257 13.19817 5.922421 -2.521178      6.971704 0.04 
1 1 1 12  26 10 o 40.92440 1.636008  236.9284       18.66820 9.925103      -121.9 241.3834       23.32454 228.9882       31.13909 41.16824 2.034169 39.74419 2.822649 1.424049       3.479252 0.03 
1 1 1 12  26 11 o 12.34192 3.447010  23.16105       12.34041 18.33873      114.9  12.77895       13.38650 81.90789       31.84320 10.03667 3.666903 22.46514 5.179369 -12.42847      6.346025 0.02 
1 1 1 12  26 12 o 14.08352 4.361592  30.85126       18.92092 18.64263      172.6  38.86280       27.83015 23.96523       25.80132 15.69142 5.323954 13.37543 5.051381 2.315990       7.339001 0.02 
1 1 1 12  26 13 o 33.76403 1.840799  162.8192       17.29918 1.851260      -52.8  176.8457       20.97892 133.0179       30.57913 35.05360 2.152480 29.47213 3.802163 5.581467       4.369166 0.01 
1 1 1 12  26 14 o 8.478352 3.394279  6.434397       12.19703 8.464706      32.3   6.298236       13.84970 6.904964       25.74691 8.820058 3.586197 11.07472 4.722819 -2.254659      5.930078 0.01 
1 1 1 12  26 15 o 8.292664 3.258670  6.981018       11.04581 13.75409      -125.1 7.250688       12.74939 6.169351       22.11881 8.710620 3.475984 10.32836 4.390042 -1.617737      5.599548 0.01 
1 1 1 12  26 16 o 6.596136 2.956012  -3.535940      11.25274 19.31601      62.4   -4.222391      13.63614 -2.070649      19.92272 7.213968 3.241768 8.956384 3.978666 -1.742415      5.132138 0.01 
1 1 1 12  26 17 o 13.65304 3.369000  29.53757       12.77125 24.96569      -100.5 41.40273       16.39708 11.23883       20.36293 16.03034 3.731273 10.56116 4.327782 5.469181       5.714201 0.03 
1 1 1 12  26 18 o 19.30887 2.971328  57.17801       15.51628 7.743560      106.4  54.36973       18.14594 64.81590       29.92583 18.41764 3.655447 18.79237 5.408728 -0.3747253     6.528141 0.01 
1 1 1 12  26 19 f 14.48753 5.411732  36.13190       29.44004 3.338027      17.6   0.000000       0.000000 36.13190       29.44004 ?        ?        14.48753 5.411732 ?              ?        0.00 
1 1 1 12  27 0  o 32.98574 1.430265  153.0970       13.14983 10.25068      -18.0  136.9209       29.89535 156.9776       14.64239 30.61555 3.561432 33.37670 1.574650 -2.761152      3.894011 0.03 
1 1 1 12  27 1  o 15.68904 1.841389  35.16054       7.918021 2.839825      105.7  69.33391       25.93351 31.64739       8.315067 21.35151 4.489964 14.83003 2.062585 6.521479       4.941056 0.00 
1 1 1 12  27 2  o 23.62535 1.492304  78.75835       9.799903 14.60279      31.9   78.46556       25.34073 78.80984       10.62671 22.86600 4.118028 23.61203 1.620678 -0.7460270     4.425467 0.03 
1 1 1 12  27 3  o 56.62626 1.406377  450.5071       22.25002 24.81386      -178.5 456.6140       55.58000 449.3417       24.28051 56.04556 3.568021 56.50053 1.539570 -0.4549637     3.886007 0.12 
1 1 1 12  27 4  o 50.31717 1.340083  355.8718       18.82226 12.76900      41.1   309.1263       32.12421 380.3092       23.22681 46.54346 2.479321 51.94926 1.602208 -5.405792      2.951966 0.05 
1 1 1 12  27 5  o 19.61646 1.619576  54.57467       8.797301 7.168828      175.7  48.01649       20.30504 56.09020       9.761001 17.71330 4.172163 19.85867 1.778070 -2.145370      4.535249 0.01 
1 1 1 12  27 6  o 30.40459 1.337659  130.2161       11.33525 32.09565      165.0  179.5146       21.84287 112.0468       13.26059 35.47066 2.215149 28.12666 1.695331 7.343998       2.789450 0.09 
1 1 1 12  27 7  o 47.27411 1.308403  314.5194       17.26465 29.94677      -19.2  314.1230       27.73989 314.7700       22.05730 46.96411 2.119574 47.18163 1.675942 -0.2175179     2.702106 0.12 
1 1 1 12  27 8  o 9.817012 3.829004  9.812220       15.15602 8.271317      -81.7  8.777073       15.97921 19.08956       47.83724 9.804496 3.898363 15.31179 6.479931 -5.507298      7.562192 0.01 
1 1 1 12  27 9  o 36.28024 1.709456  186.8898       17.27889 14.18927      138.0  186.0766       21.79544 188.2654       28.34867 36.02209 2.175782 35.90731 2.849124 0.1147804      3.584904 0.05 
1 1 1 12  27 10 o 26.39614 2.031996  100.0297       14.87034 6.438999      -127.4 106.1084       17.86012 86.29355       26.84787 27.05525 2.387237 23.47728 4.249493 3.577969       4.874124 0.02 
1 1 1 12  27 11 o 27.27727 2.744642  109.4515       20.63287 11.47548      104.6  95.18044       32.16090 119.4339       26.89793 24.13255 4.936546 28.07923 3.504746 -3.946674      6.054150 0.03 
1 1 1 12  27 12 o 10.58578 3.409443  16.71529       11.45848 19.53315      152.7  17.56089       12.93908 13.64177       24.66824 10.89506 3.629723 11.68586 4.773055 -0.7908020     5.996410 0.02 
1 1 1 12  27 13 o 19.79028 2.596886  58.18110       14.01260 9.934494      -52.0  58.36469       15.21792 57.15792       35.92565 19.70806 2.846111 17.77506 6.048685 1.932997       6.684829 0.02 
1 1 1 12  27 14 o 16.44673 2.738465  40.87985       12.14113 7.827204      51.5   55.97054       14.61278 7.240111       21.81747 19.27152 2.795485 10.33839 4.375701 8.933133       5.192446 0.01 
1 1 1 12  27 15 o 8.479046 3.354827  7.440114       11.77923 7.435427      -109.5 -1.121535      12.90168 50.32112       28.87354 7.377136 3.242648 16.70138 5.414957 -9.324244      6.311618 0.01 
1 1 1 12  27 16 o 23.74310 2.387073  83.50762       15.62020 20.49026      -154.9 138.8366       22.27259 29.95364       21.91241 30.48335 2.641190 13.44760 4.716913 17.03575       5.406029 0.04 
1 1 1 12  27 17 o 20.79619 2.823449  65.94244       15.98161 14.59878      -1.7   75.41484       18.95851 42.68224       29.70851 22.03109 3.171286 15.28628 5.479387 6.744811       6.330935 0.03 
1 1 1 12  27 18 f 12.96834 5.214327  25.18921       28.91500 4.176794      -63.9  0.000000       0.000000 25.18921       28.91500 ?        ?        12.96834 5.214327 ?              ?        0.00 
1 1 1 12  28 0  o 16.48239 1.890031  38.90506       8.546356 34.18468      -36.3  49.21349       42.45240 38.46964       8.724989 18.13292 6.543682 16.37698 1.944797 1.755945       6.826566 0.06 
1 1 1 12  28 1  o 54.48647 1.490908  418.3089       22.67472 33.05238      104.3  454.3224       54.31537 410.7079       24.95310 55.72624 3.506383 53.93412 1.657930 1.792118       3.878589 0.17 
1 1 1 12  28 2  o 32.30854 1.429491  147.1986       12.87161 16.38291      -168.2 105.4036       28.68648 157.7344       14.40289 26.45330 4.006686 33.42065 1.546690 -6.967352      4.294856 0.05 
1 1 1 12  28 3  o 19.50169 1.690199  54.10746       9.118341 11.96522      103.3  41.40369       24.49810 56.15043       9.824210 16.29466 4.947523 19.84747 1.790912 -3.552813      5.261687 0.02 
1 1 1 12  28 4  o 34.90786 1.386982  171.8508       13.50018 30.23780      -88.7  181.6792       27.27867 168.6627       15.53619 35.40051 2.780352 34.52397 1.615170 0.8765335      3.215452 0.10 
1 1 1 12  28 5  o 15.53611 1.782728  34.61996       7.598144 26.49331      99.9   50.12423       21.00076 32.28475       8.150290 17.91095 4.259246 14.94458 2.002333 2.966377       4.706434 0.04 
1 1 1 12  28 6  f 30.08000 2.458174  130.8650       20.47862 14.66432      2.3    133.5143       22.46074 117.8106       49.85767 30.28789 2.681955 25.80205 6.815708 4.485842       7.324395 0.05 
1 1 1 12  28 7  o 29.10844 1.409573  119.8767       11.42943 21.31932      -14.0  125.6142       20.77857 117.3876       13.68587 29.38437 2.556396 28.71755 1.713538 0.6668148      3.077560 0.06 
1 1 1 12  28 8  o 21.39427 1.508289  65.08511       8.957785 15.11298      -145.1 100.7955       17.91000 53.17177       10.34463 26.30206 2.465980 19.20710 1.954930 7.094965       3.146872 0.03 
1 1 1 12  28 9  o 18.88568 2.891469  53.37444       14.77190 23.85687      -149.3 66.53465       19.71408 36.52543       22.30655 20.82713 3.512785 15.03723 4.747605 5.789896       5.905880 0.05 
1 1 1 12  28 10 o 10.36773 4.356189  7.112983       21.37049 13.97528      73.0   0.000000       0.000000 7.112983       21.37049 ?        ?        10.36773 4.356189 ?              ?        0.01 
1 1 1 12  28 11 o 5.452003 2.575484  -10.64409      10.30168 12.77802      -57.1  -8.525451      11.75334 -17.66672      21.39850 6.170018 2.860678 7.951602 3.742646 -1.781584      4.710719 0.01 
1 1 1 12  28 12 o 7.213338 3.071165  1.504228       10.85663 14.84216      56.9   -3.938718      12.35363 19.96804       22.75298 6.870199 3.086564 12.08452 4.697708 -5.214322      5.620973 0.01 
1 1 1 12  28 13 o 37.24920 1.650875  198.7566       17.13806 0.6482150     -64.3  232.3941       22.25458 149.7384       26.86495 40.05866 1.994713 31.34033 3.109057 8.718328       3.693930 0.00 
1 1 1 12  28 14 o 13.93999 3.613234  31.53960       14.18705 9.444704      -131.1 31.53960       14.18705 0.000000       0.000000 13.93999 3.613234 ?        ?        ?              ?        0.01 
1 1 1 12  28 15 o 10.43649 3.584620  16.60322       12.62360 14.78579      144.1  13.72325       16.12839 21.15755       20.28194 10.23024 3.961137 11.84547 4.477490 -1.615231      5.978171 0.01 
1 1 1 12  28 16 o 7.581344 3.227808  2.461879       11.99209 21.76344      -51.0  14.51196       15.18208 -17.52915      19.55482 10.20782 3.870368 7.378615 3.504005 2.829200       5.220900 0.01 
1 1 1 12  28 17 o 9.802794 4.485269  -5.060758      27.57392 8.331403      146.1  0.000000       0.000000 -5.060758      27.57392 ?        ?        9.802794 4.485269 ?              ?        0.01 
1 1 1 12  29 0  o 32.87205 1.576523  153.0807       14.43677 9.242565      105.7  111.4131       56.07110 156.0390       14.94048 24.57552 7.489687 33.17702 1.616687 -8.601501      7.662186 0.03 
1 1 1 12  29 1  o 17.50957 1.790407  43.92874       8.635505 8.564797      -116.0 68.94881       25.90191 40.79998       9.159540 20.84381 4.573677 16.81846 1.987653 4.025356       4.986911 0.02 
1 1 1 12  29 2  o 29.81511 1.420650  125.7219       11.80003 15.54676      22.1   162.4409       27.57029 117.4872       13.05631 33.23553 3.001432 28.76331 1.631380 4.472219       3.416138 0.05 
1 1 1 12  29 3  o 15.81738 1.930510  36.13381       8.354784 8.415906      78.9   14.89658       22.47153 39.54034       8.999943 11.70331 4.632702 16.54057 1.987256 -4.837262      5.040944 0.02 
1 1 1 12  29 4  o 19.04493 1.711985  51.89816       9.012298 25.57964      -126.4 12.29060       21.89437 59.97816       9.888924 11.22573 4.529008 20.47528 1.745276 -9.249548      4.853649 0.06 
1 1 1 12  29 5  o 22.40466 3.665087  77.26917       22.14960 19.94287      72.5   77.26917       22.14960 0.000000       0.000000 22.40466 3.665087 ?        ?        ?              ?        0.05 
1 1 1 12  29 6  o 26.79476 1.727114  102.6098       12.86063 14.55116      -16.6  0.000000       0.000000 102.6098       12.86063 ?        ?        26.79476 1.727114 ?              ?        0.04 
1 1 1 12  29 7  o 27.78859 2.021753  111.3706       15.58922 32.34868      -166.0 111.4666       21.50871 111.2644       22.62674 27.38452 2.853031 27.26213 3.021308 0.1223869      4.155489 0.10 
1 1 1 12  29 8  o 8.538512 2.608947  10.78813       6.797887 18.29945      27.8   -34.18399      25.93122 14.10681       7.044245 7.916523 3.830403 9.650184 2.567840 -1.733661      4.611485 0.02 
1 1 1 12  29 9  o 29.62162 1.894437  126.4987       15.59616 23.56570      17.0   160.7282       20.21749 76.19270       24.50963 33.23539 2.189482 21.65117 4.203366 11.58423       4.739421 0.08 
1 1 1 12  29 10 o 24.50358 2.132695  87.68380       14.45524 13.86198      -138.9 103.6752       18.23582 60.64729       23.71139 26.45341 2.496904 18.93577 4.540652 7.517639       5.181897 0.04 
1 1 1 12  29 11 o 7.968933 3.374758  3.033519       12.98992 15.88915      -11.3  2.261108       16.65925 4.231533       20.74734 8.681087 3.751786 9.690688 4.187499 -1.009602      5.622370 0.01 
1 1 1 12  29 12 o 9.296391 3.398850  11.93858       11.50397 22.68804      78.3   1.986521       13.79929 34.61566       20.83023 7.982443 3.431897 14.18019 4.599441 -6.197752      5.738708 0.02 
1 1 1 12  29 13 f 7.297644 3.086863  2.504191       10.84708 8.896451      -143.1 7.757736       12.91533 -10.07306      19.98353 8.667483 3.484941 8.053715 3.732684 0.6137686      5.106637 0.01 
1 1 1 12  29 14 o 12.86635 3.497403  27.08392       12.89912 7.614687      -88.8  30.80378       17.29907 22.42572       19.35834 13.43568 4.172045 11.88626 4.398193 1.549418       6.062183 0.01 
1 1 1 12  29 15 o 11.04164 4.326526  17.51577       19.42394 3.793603      94.7   0.000000       0.000000 17.51577       19.42394 ?        ?        11.04164 4.326526 ?              ?        0.00 
1 1 1 12  30 0  o 13.30316 2.274805  26.19996       8.151316 10.06820      -87.1  21.44857       22.74461 26.90016       8.731300 12.50945 4.738576 13.43974 2.414009 -0.9302969     5.318039 0.02 
1 1 1 12  30 1  f 8.158702 2.698174  9.434092       7.153124 17.67456      -46.2  -9.652414      21.21519 11.88223       7.598036 8.592732 3.932603 8.963820 2.761824 -0.3710880     4.805522 0.02 
1 1 1 12  30 2  o 25.80719 1.643226  95.15345       11.78656 15.24683      154.3  51.88710       33.60178 101.2239       12.58628 17.16971 5.849657 26.59929 1.702562 -9.429575      6.092389 0.05 
1 1 1 12  30 3  o 18.74922 3.777740  55.58728       19.10443 17.15023      43.5   60.88101       21.25128 33.28642       43.61794 19.49274 4.035142 15.28234 6.305713 4.210401       7.486280 0.04 
1 1 1 12  30 4  o 8.577127 2.613083  10.91270       6.826026 33.29125      172.9  -2.896484      19.85582 12.76346       7.269074 8.890213 3.959252 9.205155 2.670641 -0.3149424     4.775772 0.03 
1 1 1 12  30 5  o 18.30322 1.787580  48.37089       9.024828 12.55976      20.9   44.01947       19.97022 49.48763       10.11682 16.31458 4.315446 18.44314 1.995078 -2.128555      4.754304 0.03 
1 1 1 12  30 6  o 23.25823 3.074837  82.39814       19.49164 8.973663      -80.5  82.39814       19.49164 0.000000       0.000000 23.25823 3.074837 ?        ?        ?              ?        0.03 
1 1 1 12  30 7  o 4.436172 2.030337  -3.521605      5.655340 22.28660      -85.5  -7.699991      22.76081 -3.246673      5.838433 8.934210 4.083004 4.570100 2.080620 4.364110       4.582564 0.01 
1 1 1 12  30 8  o 15.67836 1.963750  36.04935       8.413798 22.05872      52.7   36.14792       16.11650 36.01242       9.864837 14.82545 3.855309 15.51777 2.348734 -0.6923170     4.514417 0.04 
1 1 1 12  30 9  o 22.62466 2.266959  75.77912       14.13686 14.13701      160.3  89.49809       18.41428 56.08757       22.06144 24.28706 2.762797 18.06735 4.409781 6.219706       5.203770 0.04 
1 1 1 12  30 10 o 15.36736 2.191164  35.20368       9.141582 16.83624      -79.7  22.89272       15.62844 41.60654       11.27085 11.87435 3.989696 16.57600 2.512345 -4.701654      4.714822 0.03 
1 1 1 12  30 11 f 7.227841 3.174250  -0.3989650     12.33850 10.90938      73.0   2.639672       13.65668 -13.89894      28.78541 7.977926 3.421775 9.328097 4.374836 -1.350171      5.554073 0.01 
1 1 1 12  30 12 o 20.33566 2.333235  62.02190       13.01663 10.97676      145.5  79.36636       16.47897 33.24589       21.22584 22.82868 2.631791 13.66461 4.649348 9.164066       5.342542 0.03 
1 1 1 12  30 13 o 12.53092 3.647496  26.27430       13.53925 8.734687      -68.5  20.16664       18.33495 33.59870       20.07838 11.32282 4.262160 13.70357 4.520021 -2.380751      6.212616 0.01 
1 1 1 12  30 14 o 6.820822 3.284364  -20.94546      18.51308 10.95730      78.5   0.000000       0.000000 -20.94546      18.51308 ?        ?        6.820822 3.284364 ?              ?        0.01 
1 1 1 12  31 0  o 15.66607 2.088485  36.12551       8.913665 12.79227      -21.4  10.74319       20.63314 41.94956       9.883534 10.51039 4.336864 16.87749 2.144356 -6.367097      4.838042 0.03 
1 1 1 12  31 1  o 27.87832 1.539954  111.1361       11.94799 14.07283      92.3   86.41942       22.39212 120.9741       14.12710 23.45568 3.525929 28.99245 1.752223 -5.536774      3.937316 0.06 
1 1 1 12  31 2  o 16.69633 3.923447  45.70673       17.99011 21.03144      -107.8 48.40252       19.84123 33.24823       42.65390 17.02205 4.198561 14.71437 6.166580 2.307673       7.460203 0.05 
1 1 1 12  31 3  o 7.045465 2.635169  5.942158       6.984968 15.20274      57.2   -8.099600      17.85042 8.480977       7.590205 7.820664 3.589683 7.874701 2.774995 -0.5403757E-01 4.537226 0.01 
1 1 1 12  31 4  o 19.63348 1.879382  56.12558       10.18346 2.877672      101.3  37.65968       28.19306 58.89629       10.92075 14.60267 5.323628 20.07569 1.972463 -5.473025      5.677290 0.01 
1 1 1 12  31 5  o 35.72946 1.478757  182.5263       14.72971 16.83573      -127.3 134.7880       31.87328 195.4903       16.60977 28.59784 4.106838 36.89741 1.615141 -8.299570      4.413025 0.08 
1 1 1 12  31 6  o 16.77120 1.971127  41.37444       9.060000 0.9194586     99.5   30.06720       17.59803 45.45225       10.56816 13.30695 4.218837 17.47797 2.213787 -4.171015      4.764393 0.00 
1 1 1 12  31 7  o 22.55339 2.269675  75.71693       14.10738 13.86509      77.7   82.61940       18.93632 67.10785       21.14812 23.05536 3.011696 20.07644 3.910945 2.978914       4.936173 0.04 
1 1 1 12  31 8  o 14.81117 2.425658  33.36366       9.690450 15.07414      -66.2  7.778232       16.50726 46.81720       11.97007 9.243711 3.852272 17.54789 2.513187 -8.304176      4.599577 0.03 
1 1 1 12  31 9  o 12.17441 3.995434  25.06270       15.69576 6.232510      -109.5 25.06270       15.69576 0.000000       0.000000 12.17441 3.995434 ?        ?        ?              ?        0.01 
1 1 1 12  31 10 o 11.90023 3.737378  23.80712       13.84089 11.12953      108.1  33.20983       15.53094 -12.48002      30.51038 13.90712 3.860666 9.524317 4.478560 4.382808       5.912888 0.02 
1 1 1 12  31 11 o 12.11317 2.794784  23.29779       9.266004 2.260881      -99.5  18.20380       15.07641 26.39003       11.74641 10.70728 3.894586 12.65884 3.291108 -1.951564      5.098940 0.00 
1 1 1 12  31 12 o 6.106834 2.671728  -0.2836214     8.666812 15.55283      -25.1  -19.38557      14.20296 11.04892       10.93965 5.805033 2.814941 8.841680 3.299669 -3.036647      4.337246 0.01 
1 1 1 12  31 13 o 10.06538 3.417274  16.23268       11.46603 7.132094      94.8   0.000000       0.000000 16.23268       11.46603 ?        ?        10.06538 3.417274 ?              ?        0.01 
1 1 1 12  32 0  o 20.61611 4.599375  75.30025       25.81836 7.160511      -122.9 75.30025       25.81836 0.000000       0.000000 20.61611 4.599375 ?        ?        ?              ?        0.02 
1 1 1 12  32 1  o 18.63857 2.037501  51.34735       10.43751 7.054183      -157.2 41.51731       24.43172 53.54197       11.54397 14.93522 4.987953 18.94037 2.223817 -4.005147      5.461230 0.02 
1 1 1 12  32 2  o 6.278329 2.642624  1.813090       7.886418 5.147464      6.5    -20.39386      17.82093 7.221189       8.794441 6.721680 3.232987 7.697384 2.939235 -0.9757042     4.369360 0.00 
1 1 1 12  32 3  o 11.17077 3.100124  20.08524       10.01618 8.926876      -92.2  17.08478       18.21352 21.38605       11.99241 10.81810 4.203703 11.42399 3.460113 -0.6058950     5.444584 0.01 
1 1 1 12  32 4  o 11.43393 2.814150  20.75818       8.928143 18.65038      75.0   35.23433       23.89183 18.40856       9.625473 13.79269 4.917214 10.69998 3.063691 3.092713       5.793548 0.03 
1 1 1 12  32 5  o 12.44318 2.660444  24.27917       8.968829 4.650988      -65.3  40.70788       17.96420 18.82447       10.35122 15.21829 4.123397 10.77437 3.203607 4.443916       5.221638 0.01 
1 1 1 12  32 6  o 8.308205 3.087898  9.422038       9.561535 3.744324      87.5   28.79858       24.06650 5.790311       10.41913 12.75030 4.863811 7.694299 3.117083 5.055999       5.776925 0.00 
1 1 1 12  32 7  o 11.80370 2.959117  22.51068       9.739108 18.14620      -148.9 11.22010       16.19751 28.90385       12.18844 9.562032 3.881816 13.20826 3.309886 -3.646225      5.101357 0.03 
1 1 1 12  32 8  o 14.16943 2.594230  31.36360       9.891684 14.56905      -64.3  12.84132       16.48376 41.78709       12.36561 9.814852 3.940241 16.25626 2.825079 -6.441408      4.848358 0.03 
1 1 1 12  32 9  o 5.629585 2.669715  -10.74057      11.27491 18.45059      66.9   -1.570683      14.78512 -23.48384      17.42945 7.547743 3.384958 6.343730 3.085858 1.204013       4.580443 0.01 
1 1 1 12  32 10 o 12.09028 3.020926  23.94609       10.17461 10.61632      -149.3 22.66751       15.98275 24.81732       13.19331 11.44410 4.027317 12.00546 3.627733 -0.5613604     5.420307 0.02 
1 1 1 12  32 11 o 6.121684 2.771613  -3.174019      10.18572 7.348868      -82.5  -0.3888190     20.73818 -4.059525      11.69334 8.757413 3.960856 6.451016 2.939871 2.306396       4.932669 0.01 
1 1 1 12  33 0  o 12.05393 3.587552  24.96128       12.97606 5.252250      -32.0  34.05031       24.98870 21.60558       15.18368 13.21163 4.975215 11.22929 3.927366 1.982338       6.338531 0.01 
1 1 1 12  33 1  o 19.55407 2.295267  58.12307       12.30108 7.854964      -90.1  29.52427       24.16536 68.12536       14.29121 12.58997 4.855659 21.05104 2.477247 -8.461073      5.451072 0.03 
1 1 1 12  33 2  o 10.24630 3.247354  17.24634       10.42727 18.57261      143.9  24.31074       24.13574 15.62522       11.56195 11.88560 4.769144 9.864403 3.428585 2.021194       5.873663 0.03 
1 1 1 12  33 3  f 5.599413 2.561047  -4.178745      8.978765 16.63383      -29.7  -6.970489      16.87708 -3.076658      10.60394 7.426863 3.438024 6.263702 2.832705 1.163161       4.454686 0.01 
1 1 1 12  33 4  o 15.59381 2.953038  39.26409       12.39473 11.27293      98.5   27.72053       18.88416 48.00098       16.42881 12.29676 4.372925 16.74289 3.617858 -4.446123      5.675506 0.03 
1 1 1 12  33 5  o 9.133151 3.112080  13.19893       9.510546 10.87556      116.5  19.67440       17.36285 10.42329       11.36754 10.85389 4.133444 8.666423 3.333481 2.187470       5.310128 0.02 
1 1 1 12  33 6  o 11.33960 3.052628  21.31422       9.884055 6.794467      -52.8  6.099347       17.41679 28.54209       12.00436 8.872104 3.835243 12.99210 3.300985 -4.119995      5.060197 0.01 
1 1 1 12  33 7  o 8.142020 3.531623  3.788220       14.86977 1.331064      74.2   23.64995       17.33830 -51.44786      28.91408 11.51601 4.178304 7.215891 3.595080 4.300120       5.512062 0.00 
1 1 1 12  33 8  f 11.23420 3.342377  21.54613       11.26468 12.28536      -87.2  -21.86629      26.14735 31.43984       12.48247 8.020934 3.872458 13.60026 3.315545 -5.579323      5.097918 0.02 
1 1 1 12  33 9  o 6.491236 2.801267  1.374142       9.260493 4.719040      87.4   10.55854       15.49991 -3.724057      11.54815 9.162439 3.767519 6.403828 2.919597 2.758611       4.766367 0.00 
1 1 1 12  33 10 o 18.92570 2.417822  55.45053       12.49303 2.453825      153.4  42.35759       26.10771 59.33892       14.22771 14.06066 5.123427 19.35976 2.704082 -5.299100      5.793234 0.01 
1 1 1 12  34 0  o 5.874424 2.672751  -3.151592      9.615402 9.480894      174.0  3.723954       20.84289 -5.010483      10.83755 8.926414 4.009870 6.008053 2.771934 2.918361       4.874697 0.01 
1 1 1 12  34 1  o 10.06619 3.518735  17.31518       12.18745 7.430302      86.9   18.09078       22.90353 17.00882       14.39460 10.64877 4.493989 10.05434 3.778251 0.5944338      5.871212 0.01 
1 1 1 12  34 2  o 14.55106 2.827136  34.57364       11.07923 3.522994      166.4  19.26908       24.06418 38.69041       12.48069 10.84775 4.593576 15.25010 3.036007 -4.402351      5.506204 0.01 
1 1 1 12  34 3  o 14.53899 3.073409  35.38367       12.09322 3.022819      28.6   3.257982       23.69955 46.69324       14.06167 9.243743 4.201959 16.71400 3.126135 -7.470256      5.237287 0.01 
1 1 1 12  34 4  o 5.969877 2.721970  -3.417095      10.04022 16.00990      -29.6  6.689749       22.78190 -5.853271      11.18501 9.448666 4.222240 6.013919 2.789117 3.434746       5.060285 0.01 
1 1 1 12  34 5  o 7.412681 3.331369  -0.4265459     14.40404 10.74646      160.3  -0.9714192     16.57208 1.256787       29.12824 7.775693 3.526375 9.650397 4.484312 -1.874704      5.704767 0.01 
1 1 1 12  34 6  o 5.549747 2.579582  -5.737083      9.649557 4.073297      -58.6  -14.75767      17.15004 -1.558471      11.67250 6.695657 3.207605 6.641930 2.990755 0.5372667E-01  4.385583 0.00 
1 1 1 12  34 7  o 8.188895 3.171966  9.394835       10.34511 5.461050      110.8  -25.24715      17.44363 28.18956       12.84853 6.104883 2.994611 12.57858 3.518777 -6.473696      4.620551 0.01 
1 1 1 12  35 0  o 18.21821 2.322205  52.26875       11.55169 8.928759      -131.8 74.76554       24.92303 46.11351       13.03655 18.70910 4.757879 16.58254 2.920485 2.126560       5.582710 0.03 
1 1 1 12  35 1  o 7.374365 3.147171  4.622880       11.44838 3.576881      -128.8 0.000000       0.000000 4.622880       11.44838 ?        ?        7.374365 3.147171 ?              ?        0.00 
1 1 1 12  35 2  o 11.90220 3.615318  26.45124       13.07945 16.55471      40.8   0.5883847E-01  23.45600 38.36065       15.75650 8.677686 4.029496 14.13568 3.874851 -5.457994      5.590287 0.04 
1 1 1 12  35 3  f 9.005853 3.286526  13.55194       10.74878 15.22401      -121.8 -1.480797      22.87328 17.81252       12.17710 8.492304 3.955484 9.976397 3.514920 -1.484093      5.291551 0.02 
1 1 1 12  35 4  o 8.533574 3.753119  6.363670       17.30630 4.430537      6.9    22.63018       21.88342 -20.79685      28.27724 10.83327 4.467836 8.052360 3.920062 2.780910       5.943773 0.01 
1 1 1 12  35 5  o 7.771317 3.203239  7.065817       11.24026 9.056166      56.1   -12.14964      22.02904 13.82956       13.06964 7.665782 3.662321 9.212290 3.566119 -1.546508      5.111732 0.01 
1 1 1 12  36 0  o 8.427477 3.219194  11.72926       10.55204 4.872025      130.0  3.299996       22.33204 14.15214       11.97290 8.541103 3.954166 8.992213 3.430508 -0.4511099     5.234866 0.01 
1 1 1 12  36 1  o 15.84278 2.754735  42.18409       11.75088 5.447380      -40.5  96.09711       26.12534 28.51069       13.15689 21.32053 4.525961 12.14938 3.611604 9.171149       5.790338 0.02 
1 1 1 13  0  0  o 226.1691 3.589946  7153.190       226.7177 28.23559      0.0    7153.190       226.7177 7153.190       226.7177 226.1691 3.589946 226.1691 3.589946 0.000000       0.000000 0.09 
1 1 1 13  0  1  o 375.4268 5.637361  19717.87       591.0049 149.7997      180.0  19717.87       591.0049 19717.87       591.0049 375.4268 5.637361 375.4268 5.637361 0.000000       0.000000 0.68 
1 1 1 13  0  2  o 65.61997 1.977949  603.2271       36.18823 166.2116      180.0  603.2271       36.18823 603.2271       36.18823 65.61997 1.977949 65.61997 1.977949 0.000000       0.000000 0.17 
1 1 1 13  0  3  o 6.483611 4.278583  -4.468745      19.97081 38.98062      0.0    -4.468745      19.97081 -4.468745      19.97081 6.483611 4.278583 6.483611 4.278583 0.000000       0.000000 0.00 
1 1 1 13  0  4  o 296.0389 4.549975  12261.05       376.1295 59.53515      180.0  12261.05       376.1295 12261.05       376.1295 296.0389 4.549975 296.0389 4.549975 0.000000       0.000000 0.30 
1 1 1 13  0  5  o 26.60861 3.066345  102.8236       22.01024 24.36251      180.0  102.8236       22.01024 102.8236       22.01024 26.60861 3.066345 26.60861 3.066345 0.000000       0.000000 0.01 
1 1 1 13  0  6  o 265.8304 4.151793  9888.319       308.1856 55.11940      180.0  9888.319       308.1856 9888.319       308.1856 265.8304 4.151793 265.8304 4.151793 0.000000       0.000000 0.27 
1 1 1 13  0  7  o 127.8779 2.462157  2287.869       87.89390 60.25248      0.0    2287.869       87.89390 2287.869       87.89390 127.8779 2.462157 127.8779 2.462157 0.000000       0.000000 0.17 
1 1 1 13  0  8  o 57.03064 3.171376  458.9057       50.17216 50.02899      0.0    458.9057       50.17216 458.9057       50.17216 57.03064 3.171376 57.03064 3.171376 0.000000       0.000000 0.06 
1 1 1 13  0  9  o 166.8845 2.915479  3896.820       135.8432 30.63494      180.0  3896.820       135.8432 3896.820       135.8432 166.8845 2.915479 166.8845 2.915479 0.000000       0.000000 0.11 
1 1 1 13  0  10 o 146.5880 2.697399  3006.742       110.3882 61.90499      0.0    3006.742       110.3882 3006.742       110.3882 146.5880 2.697399 146.5880 2.697399 0.000000       0.000000 0.19 
1 1 1 13  0  11 o 213.1183 3.503184  6357.289       208.4634 29.58788      180.0  6357.289       208.4634 6357.289       208.4634 213.1183 3.503184 213.1183 3.503184 0.000000       0.000000 0.14 
1 1 1 13  0  12 o 36.42746 4.014369  192.3088       39.59240 9.368567      0.0    192.3088       39.59240 192.3088       39.59240 36.42746 4.014369 36.42746 4.014369 0.000000       0.000000 0.01 
1 1 1 13  0  13 o 63.10179 2.367753  558.9299       41.60988 13.87919      0.0    558.9299       41.60988 558.9299       41.60988 63.10179 2.367753 63.10179 2.367753 0.000000       0.000000 0.02 
1 1 1 13  0  14 o 45.92797 3.850032  301.3538       48.57481 26.83564      0.0    301.3538       48.57481 301.3538       48.57481 45.92797 3.850032 45.92797 3.850032 0.000000       0.000000 0.02 
1 1 1 13  0  15 o 240.5177 5.561840  8129.678       373.2945 100.7642      0.0    8129.678       373.2945 8129.678       373.2945 240.5177 5.561840 240.5177 5.561840 0.000000       0.000000 0.41 
1 1 1 13  0  16 o 9.780622 5.929933  12.49020       30.00974 101.6785      180.0  12.49020       30.00974 12.49020       30.00974 9.780622 5.929933 9.780622 5.929933 0.000000       0.000000 0.02 
1 1 1 13  0  17 o 57.59343 2.719079  467.1450       43.52977 85.44571      0.0    467.1450       43.52977 467.1450       43.52977 57.59343 2.719079 57.59343 2.719079 0.000000       0.000000 0.09 
1 1 1 13  0  18 f 111.5820 3.742732  1751.595       116.3815 64.12833      180.0  1751.595       116.3815 1751.595       116.3815 111.5820 3.742732 111.5820 3.742732 0.000000       0.000000 0.16 
1 1 1 13  0  19 o 76.00667 2.524478  811.4831       53.47441 4.819829      180.0  811.4831       53.47441 811.4831       53.47441 76.00667 2.524478 76.00667 2.524478 0.000000       0.000000 0.01 
1 1 1 13  0  20 o 49.96274 2.841266  353.3019       39.36576 10.17976      180.0  353.3019       39.36576 353.3019       39.36576 49.96274 2.841266 49.96274 2.841266 0.000000       0.000000 0.01 
1 1 1 13  0  21 o 87.57134 2.514057  1077.667       61.39566 38.94196      180.0  1077.667       61.39566 1077.667       61.39566 87.57134 2.514057 87.57134 2.514057 0.000000       0.000000 0.09 
1 1 1 13  0  22 o 79.17296 2.490831  882.1672       54.97392 39.86052      180.0  882.1672       54.97392 882.1672       54.97392 79.17296 2.490831 79.17296 2.490831 0.000000       0.000000 0.09 
1 1 1 13  0  23 o 34.64584 3.203446  173.4976       30.36562 8.206342      0.0    173.4976       30.36562 173.4976       30.36562 34.64584 3.203446 34.64584 3.203446 0.000000       0.000000 0.01 
1 1 1 13  0  24 o 65.81778 2.320150  611.0958       42.54445 28.33210      180.0  611.0958       42.54445 611.0958       42.54445 65.81778 2.320150 65.81778 2.320150 0.000000       0.000000 0.06 
1 1 1 13  0  25 o 19.90373 4.440379  64.09037       21.57017 12.25471      0.0    64.09037       21.57017 64.09037       21.57017 19.90373 4.440379 19.90373 4.440379 0.000000       0.000000 0.01 
1 1 1 13  0  27 o 9.446621 4.970685  18.99790       17.39880 15.21796      180.0  18.99790       17.39880 18.99790       17.39880 9.446621 4.970685 9.446621 4.970685 0.000000       0.000000 0.00 
1 1 1 13  0  28 o 31.26876 4.131339  147.6978       34.33958 6.067886      0.0    147.6978       34.33958 147.6978       34.33958 31.26876 4.131339 31.26876 4.131339 0.000000       0.000000 0.01 
1 1 1 13  1  0  o 304.5946 3.284777  12966.89       279.5368 255.8808      179.4  13103.70       399.3964 12835.52       391.3750 306.1215 4.669814 302.9756 4.623539 3.145874       6.571475 0.74 
1 1 1 13  1  1  f 286.4680 3.111345  11469.38       249.0204 47.69733      28.8   11654.57       357.7943 11295.41       346.7992 288.7003 4.435834 284.2213 4.367276 4.479095       6.224928 0.20 
1 1 1 13  1  2  o 286.8088 3.595962  11499.57       288.1498 91.20896      142.9  11555.42       354.8652 11391.48       493.6944 287.4511 4.418640 285.2536 6.194643 2.197510       7.609072 0.38 
1 1 1 13  1  3  o 228.3745 2.566302  7288.928       163.7444 143.7988      3.9    7259.672       230.6216 7318.669       232.5292 227.8670 3.622494 228.7902 3.637721 -0.9232025     5.133759 0.48 
1 1 1 13  1  4  o 246.2364 3.156672  8476.536       217.1663 12.87788      27.1   8645.303       381.8261 8395.838       264.0303 248.4816 5.499973 245.0151 3.857003 3.466476       6.717602 0.06 
1 1 1 13  1  5  o 88.17523 1.501762  1086.337       36.99632 61.94141      -117.8 1093.011       52.14568 1079.573       52.49751 88.43671 2.110449 87.89089 2.137883 0.5458145      3.004087 0.10 
1 1 1 13  1  6  o 332.0707 3.573759  15426.38       331.5634 63.66157      -129.4 15360.78       467.0240 15493.05       470.8018 331.1281 5.048151 332.5471 5.067271 -1.418976      7.152697 0.37 
1 1 1 13  1  7  o 60.59076 1.501017  513.0106       25.40990 56.92454      -135.0 522.8481       36.81115 504.0569       35.11863 61.12093 2.159043 60.01437 2.097682 1.106564       3.010272 0.08 
1 1 1 13  1  8  o 26.72786 2.149879  100.5109       15.91890 55.19038      44.0   93.95571       22.00372 107.7099       23.05876 25.72659 3.125311 27.58123 3.042860 -1.854643      4.361945 0.03 
1 1 1 13  1  9  o 45.49789 1.958728  289.8934       24.84035 103.3270      29.3   304.2334       29.99305 258.5761       44.32393 46.58984 2.311409 42.81211 3.743233 3.777733       4.399364 0.10 
1 1 1 13  1  10 o 108.7788 1.655099  1653.787       50.30126 75.99980      -0.3   1655.988       71.27039 1651.602       71.00382 108.8246 2.344073 108.6807 2.338399 0.1439514      3.311010 0.17 
1 1 1 13  1  11 o 145.1263 1.909527  2944.226       77.42529 84.57146      -139.6 2939.604       109.1288 2948.912       109.8667 144.9631 2.694456 145.1914 2.708410 -0.2283020     3.820416 0.26 
1 1 1 13  1  12 o 151.6476 1.982171  3215.111       83.98227 71.51752      170.3  3222.123       118.4993 3208.034       119.0403 151.7536 2.794898 151.4198 2.813847 0.3337708      3.966004 0.20 
1 1 1 13  1  13 o 52.98661 1.738226  392.8884       25.69774 110.1698      -140.7 385.4838       35.97410 400.6039       36.72162 52.43795 2.462340 53.45846 2.465275 -1.020512      3.484351 0.11 
1 1 1 13  1  14 o 117.9534 1.790991  1945.117       59.02214 42.11254      -131.3 1902.417       82.29871 1990.337       84.69257 116.6059 2.526164 119.2688 2.541602 -2.662895      3.583468 0.09 
1 1 1 13  1  15 o 60.41771 2.074482  511.1552       34.96552 50.22709      -153.6 526.7008       59.76348 503.0644       43.11480 61.19609 3.510162 59.89729 2.582438 1.298798       4.357778 0.05 
1 1 1 13  1  16 o 69.76337 1.809937  681.0726       35.24802 32.14009      3.3    677.1752       49.48458 685.0867       50.22002 69.50336 2.552652 69.90655 2.575677 -0.4031830     3.626313 0.04 
1 1 1 13  1  17 o 97.00173 2.068403  1316.721       56.05643 66.42182      61.2   1318.280       97.23489 1315.945       68.60469 96.82292 3.600728 96.89792 2.536309 -0.7499695E-01 4.404328 0.12 
1 1 1 13  1  18 o 80.39002 1.783905  904.3248       40.06681 108.2307      -154.1 938.2115       56.72177 870.5782       56.60446 81.77956 2.485413 78.76154 2.575788 3.018013       3.579380 0.19 
1 1 1 13  1  19 o 39.79380 2.630053  223.2470       29.07693 35.97256      -5.3   201.5367       34.68111 274.6177       53.34802 37.69286 3.327368 43.82479 4.417207 -6.131924      5.530199 0.04 
1 1 1 13  1  20 o 46.14931 2.086501  299.2573       26.83304 16.29125      101.5  284.2747       37.50236 314.9731       38.40918 44.83374 3.011404 47.21812 2.925865 -2.384373      4.198719 0.02 
1 1 1 13  1  21 o 46.96203 2.049795  310.1092       26.83001 21.97780      31.6   282.9765       37.29905 339.2011       38.62226 44.68556 3.005054 48.97798 2.834558 -4.292419      4.130989 0.03 
1 1 1 13  1  22 o 72.33327 1.759928  734.1892       35.56671 21.08261      -145.4 724.1462       49.46214 744.9418       51.17966 71.63854 2.474959 72.64622 2.525426 -1.007675      3.535986 0.04 
1 1 1 13  1  23 o 11.50718 4.191289  15.96945       17.46949 29.91639      -1.9   10.95629       24.46609 21.18382       24.95226 11.94309 4.798403 13.41887 4.988136 -1.475774      6.921429 0.01 
1 1 1 13  1  24 o 51.39084 2.405813  374.5979       34.44699 28.41335      -162.1 374.5979       34.44699 0.000000       0.000000 51.39084 2.405813 ?        ?        ?              ?        0.05 
1 1 1 13  1  25 o 15.89317 3.568211  37.89917       15.45509 12.32934      162.5  40.54336       25.41318 36.34724       19.46925 16.37067 5.052211 15.48656 4.331240 0.8841162      6.654658 0.01 
1 1 1 13  1  26 o 10.69277 3.485555  16.17969       11.95462 15.98089      -4.6   -0.1552659     17.28570 31.15556       16.55100 8.901985 3.834292 14.34029 3.987134 -5.438309      5.531639 0.01 
1 1 1 13  1  27 o 12.22791 3.742830  22.15326       13.98289 21.52821      -141.3 17.78277       17.13634 30.86108       24.18844 11.62062 4.161970 14.54718 4.962961 -2.926569      6.477111 0.01 
1 1 1 13  1  28 o 21.55190 2.742936  67.76226       16.14257 27.65121      24.7   44.76384       28.25260 78.90938       19.66938 16.89601 5.344131 23.14617 3.121052 -6.250160      6.188756 0.02 
1 1 1 13  2  0  o 126.1474 1.930023  2223.375       68.02238 96.41521      -66.1  2335.509       86.31355 2039.581       110.5036 129.2834 2.389601 120.7569 3.278353 8.526505       4.056820 0.18 
1 1 1 13  2  1  o 282.7232 3.075811  11171.55       242.9584 117.0574      30.7   11418.05       350.8925 10944.55       336.7347 285.7533 4.395132 279.7711 4.307986 5.982269       6.154343 0.45 
1 1 1 13  2  2  o 202.2646 2.323776  5716.856       131.3182 208.4135      73.6   5720.875       185.7558 5712.841       185.6683 202.3038 3.286452 202.1617 3.287214 0.1421051      4.648284 0.56 
1 1 1 13  2  3  o 213.3383 2.429367  6360.518       144.8014 93.24065      -79.6  6400.410       205.9111 6321.489       203.6676 213.9630 3.444533 212.6406 3.428190 1.322418       4.859763 0.32 
1 1 1 13  2  4  o 205.1839 2.360978  5883.827       135.3462 47.50385      -170.1 5848.577       190.2532 5919.945       192.5851 204.5236 3.329489 205.7666 3.349940 -1.242966      4.723092 0.17 
1 1 1 13  2  5  o 454.7751 5.540824  28976.21       704.0150 123.5340      126.8  27939.20       1174.977 29557.02       879.3381 445.3291 9.443599 458.9550 6.857646 -13.62589      11.67086 0.70 
1 1 1 13  2  6  o 316.0360 3.941761  13977.53       348.0468 115.8880      -63.5  14116.65       607.0747 13909.41       424.7928 317.0326 6.853737 315.1247 4.824851 1.907837       8.381701 0.57 
1 1 1 13  2  7  o 250.2360 2.790023  8756.880       195.0601 81.12986      177.9  8682.901       273.5853 8833.367       278.1855 249.0443 3.931925 251.1885 3.963910 -2.144180      5.583245 0.41 
1 1 1 13  2  8  o 152.0698 1.932456  3232.368       82.10384 32.62146      -73.1  3242.500       116.2991 3222.302       115.9265 152.2634 2.733821 151.7885 2.733588 0.4749451      3.866042 0.11 
1 1 1 13  2  9  o 121.6224 1.721321  2067.380       58.49061 42.94203      52.6   2102.556       83.40434 2033.338       82.04874 122.6227 2.434484 120.5873 2.435338 2.035362       3.443485 0.11 
1 1 1 13  2  10 o 132.5316 2.088522  2455.602       77.33380 41.24408      -176.4 2490.775       95.15043 2387.150       132.7372 133.4518 2.551970 130.5170 3.643677 2.934753       4.448475 0.12 
1 1 1 13  2  11 o 85.87020 1.801277  1030.704       43.21493 73.71195      -149.1 978.7734       51.87291 1148.506       78.12742 83.63613 2.221880 90.53765 3.093155 -6.901520      3.808459 0.14 
1 1 1 13  2  12 o 53.04105 1.673511  393.6264       24.76896 55.45544      -55.1  382.0365       34.23019 406.3644       35.88560 52.21299 2.352540 53.85035 2.391141 -1.637360      3.354400 0.06 
1 1 1 13  2  13 o 77.37440 1.854148  836.9677       40.08228 49.48736      -12.6  819.6801       48.90128 872.3601       69.96939 76.52160 2.289888 78.87089 3.181800 -2.349289      3.920133 0.07 
1 1 1 13  2  14 o 60.50139 2.041929  512.4552       34.46624 58.79370      -123.4 568.1459       42.13863 399.8954       59.90744 63.68468 2.372436 53.24178 4.057901 10.44290       4.700533 0.07 
1 1 1 13  2  15 o 204.2122 2.440686  5835.667       139.2529 33.79731      -74.9  5949.396       200.4437 5729.568       193.6012 206.0094 3.482528 202.1786 3.427378 3.830734       4.886197 0.12 
1 1 1 13  2  16 o 48.65810 2.303173  332.0668       31.22181 47.53479      123.2  341.0760       54.07608 327.5617       38.23935 49.12513 3.973844 48.27495 2.847813 0.8501778      4.888913 0.04 
1 1 1 13  2  17 o 38.53371 2.407857  208.7276       25.79327 70.84028      -114.1 217.9250       36.28865 199.3366       36.66870 39.26681 3.339413 37.51384 3.540468 1.752968       4.866888 0.05 
1 1 1 13  2  18 o 76.09201 1.790716  810.2521       38.06944 51.91492      77.9   779.4836       52.35576 844.7703       55.45441 74.52748 2.518032 77.58308 2.561853 -3.055595      3.592155 0.09 
1 1 1 13  2  19 o 77.67290 1.769018  844.6780       38.38952 63.88966      4.9    850.6058       53.73603 838.4988       54.86347 77.82307 2.474564 77.25468 2.545311 0.5683899      3.549941 0.12 
1 1 1 13  2  20 o 112.4808 2.104023  1774.385       66.12107 50.87778      149.7  1753.443       80.42833 1818.053       116.1392 111.7053 2.577059 113.3444 3.672326 -1.639091      4.486336 0.15 
1 1 1 13  2  21 o 63.35830 1.826765  563.3571       32.30304 14.34737      -99.4  572.0560       45.53102 554.5406       45.83732 63.70527 2.563356 62.70779 2.622082 0.9974785      3.666894 0.02 
1 1 1 13  2  22 o 29.79403 2.532273  126.0541       20.87950 35.28893      36.0   128.3669       29.51750 123.7379       29.53865 29.82179 3.616523 29.25064 3.696896 0.5711555      5.171680 0.03 
1 1 1 13  2  23 o 58.15801 1.756038  475.7234       28.50077 12.83932      26.3   496.0295       40.49338 455.7886       40.12154 59.19797 2.453629 56.71554 2.538439 2.482433       3.530434 0.02 
1 1 1 13  2  24 o 20.06398 3.165926  58.83113       17.15934 23.11545      134.0  73.60061       27.54134 49.46046       21.93754 22.04631 4.619442 18.07360 4.388831 3.972704       6.371897 0.01 
1 1 1 13  2  25 o 12.62786 3.740651  23.58234       14.13383 10.03318      62.4   5.030163       20.49862 40.39542       19.51420 10.31751 4.295736 16.29167 4.245106 -5.974168      6.039394 0.00 
1 1 1 13  2  27 o 12.35349 3.491485  22.90139       12.58232 14.30726      93.5   19.76374       17.89981 25.96599       17.69020 12.07404 4.260894 13.24783 4.233289 -1.173793      6.006326 0.01 
1 1 1 13  2  28 o 11.66716 4.867433  8.253810       26.39493 17.91200      -34.1  8.253810       26.39493 0.000000       0.000000 11.66716 4.867433 ?        ?        ?              ?        0.01 
1 1 1 13  3  0  o 228.5806 2.953774  7302.045       188.6373 192.7993      -80.7  7386.944       233.4561 7142.353       320.1830 229.8804 3.634900 225.9736 5.071422 3.906799       6.239536 0.55 
1 1 1 13  3  1  f 106.6772 1.553563  1589.940       46.30322 142.4636      23.4   1604.838       65.45898 1575.021       65.50631 107.1689 2.186198 106.1684 2.208396 1.000534       3.107487 0.23 
1 1 1 13  3  2  o 329.0403 3.530158  15136.00       324.5294 50.86042      40.0   15359.35       465.6529 14925.06       452.5360 331.3287 5.030283 326.6180 4.959092 4.710663       7.063734 0.27 
1 1 1 13  3  3  o 139.4913 1.798866  2718.789       70.10626 145.7744      -115.7 2693.524       98.03689 2745.229       100.2920 138.8261 2.527596 140.1513 2.561288 -1.325241      3.598463 0.33 
1 1 1 13  3  4  o 182.9130 2.511560  4676.261       128.3509 78.16174      -158.7 4789.578       228.6019 4624.095       155.1062 185.0136 4.422475 181.8670 3.052561 3.146591       5.373678 0.25 
1 1 1 13  3  5  o 49.15143 2.085897  338.2382       28.57928 118.9701      -129.4 338.2382       28.57928 0.000000       0.000000 49.15143 2.085897 ?        ?        ?              ?        0.11 
1 1 1 13  3  6  o 128.2237 1.741144  2297.613       62.37547 67.60847      48.2   2274.633       87.43899 2321.425       89.00637 127.5578 2.453507 128.8624 2.472203 -1.304634      3.483028 0.17 
1 1 1 13  3  7  o 141.9227 2.119510  2815.561       84.04231 88.82036      111.2  2830.205       143.4555 2807.909       103.7015 142.1580 3.614827 141.7055 2.619314 0.4524384      4.464054 0.28 
1 1 1 13  3  8  o 133.7513 1.795054  2500.348       67.07898 17.95413      -68.2  2515.017       95.01838 2485.774       94.71039 134.1087 2.535945 133.3264 2.542557 0.7822876      3.591046 0.05 
1 1 1 13  3  9  f 133.7596 1.805911  2500.739       67.48883 42.93692      -50.3  2456.745       94.03796 2547.465       96.91426 132.5423 2.539440 134.9655 2.570124 -2.423248      3.613072 0.13 
1 1 1 13  3  10 o 205.8056 2.767814  5925.138       159.1494 41.25940      110.0  5889.791       193.7617 5998.431       279.0132 205.1207 3.381019 206.7813 4.829505 -1.660568      5.895371 0.18 
1 1 1 13  3  11 o 84.31042 1.816598  993.6202       42.79084 112.6446      -139.2 1012.343       70.73694 982.8148       53.73849 85.00298 2.983149 83.80334 2.297329 1.199646       3.765223 0.19 
1 1 1 13  3  12 o 195.5547 2.335387  5348.200       127.5962 40.25142      53.9   5434.143       182.0529 5265.221       178.8855 197.0079 3.307523 193.9225 3.301688 3.085403       4.673420 0.15 
1 1 1 13  3  13 o 204.5736 2.781724  5856.563       158.9917 123.9856      66.7   5956.417       197.3447 5671.869       268.3923 206.2168 3.425236 200.9780 4.779812 5.238846       5.880378 0.43 
1 1 1 13  3  15 o 49.95115 1.956517  349.4805       27.25206 17.31987      -161.9 361.4179       37.62993 336.3139       39.51995 50.74220 2.663648 48.92008 2.904543 1.822117       3.940989 0.02 
1 1 1 13  3  16 o 108.5185 2.093998  1647.560       63.48788 44.99162      157.5  1702.706       112.9693 1622.102       76.75568 110.0869 3.678107 107.6376 2.552324 2.449303       4.476922 0.09 
1 1 1 13  3  17 o 90.52907 2.021028  1146.867       51.11769 72.05686      -26.2  1113.558       84.36134 1166.192       64.25757 88.99944 3.398947 91.20963 2.524007 -2.210190      4.233609 0.13 
1 1 1 13  3  18 o 121.0342 1.871829  2050.496       63.29726 74.17562      54.0   2120.051       90.58419 1984.129       88.48444 122.9498 2.637021 118.9386 2.662767 4.011200       3.747560 0.20 
1 1 1 13  3  19 o 103.2763 1.818474  1493.606       52.47091 24.51673      129.2  1531.981       73.89960 1454.590       74.51435 104.4759 2.531717 101.7520 2.623303 2.723907       3.645725 0.06 
1 1 1 13  3  20 o 50.84836 1.927915  362.9331       27.33936 53.79021      -144.8 386.8542       38.83559 339.4309       38.49406 52.38798 2.662033 49.03527 2.821709 3.352715       3.879234 0.07 
1 1 1 13  3  21 o 64.20918 2.064703  579.3920       36.99138 56.12311      -11.9  582.2980       46.28284 574.2528       61.54932 64.26225 2.583087 63.57667 3.478343 0.6855736      4.332575 0.10 
1 1 1 13  3  22 o 28.72091 2.542252  117.2463       20.18942 25.89982      -106.3 110.2242       28.72139 124.1054       28.38588 27.53715 3.837233 29.32917 3.535335 -1.792021      5.217561 0.02 
1 1 1 13  3  23 o 15.33408 4.266852  35.04840       18.94649 36.63255      -155.9 44.68745       30.82806 29.19767       24.01786 17.43931 5.589992 14.54607 4.945744 2.893240       7.463805 0.02 
1 1 1 13  3  24 o 36.67543 1.918269  190.0427       19.58769 44.92207      53.2   198.8950       27.56529 181.0138       27.83909 37.33150 2.660307 35.55661 2.825581 1.774891       3.880869 0.05 
1 1 1 13  3  25 o 48.59346 1.648327  332.8469       22.34616 35.82474      -149.0 331.6189       31.83119 334.0403       31.37816 48.27501 2.367260 48.46732 2.323994 -0.1923103     3.317359 0.06 
1 1 1 13  3  26 o 12.43291 3.522585  23.11681       12.79144 19.31673      -114.0 36.41930       18.30732 10.42819       17.87991 15.43622 4.154089 10.51334 4.141487 4.922882       5.865865 0.01 
1 1 1 13  3  27 o 12.77186 4.373336  23.10133       18.78602 7.045352      60.0   33.72565       27.31307 13.56283       25.87973 15.18559 5.270160 12.24201 4.929290 2.943584       7.216127 0.00 
1 1 1 13  3  28 o 12.28777 3.838856  22.38376       14.62223 7.795245      -108.7 10.89304       26.43676 27.44841       17.55131 11.97160 4.921238 13.50642 4.203690 -1.534813      6.472217 0.00 
1 1 1 13  4  0  o 287.7575 3.120766  11573.33       250.8989 63.09962      -109.2 11584.61       355.2151 11562.10       354.4354 287.8232 4.417279 287.5438 4.411865 0.2793274      6.243149 0.27 
1 1 1 13  4  1  o 114.0168 1.597434  1816.285       50.88652 67.23355      14.6   1836.987       72.29707 1795.960       71.63630 114.6562 2.256901 113.3685 2.261673 1.287628       3.195116 0.12 
1 1 1 13  4  2  o 307.1302 3.829528  13190.20       328.6084 150.4769      -153.1 13397.37       408.5154 12810.40       553.1268 309.4536 4.725002 302.3916 6.547027 7.062042       8.073982 0.62 
1 1 1 13  4  3  o 204.2862 4.746192  5839.924       270.8913 64.36758      11.8   5839.924       270.8913 0.000000       0.000000 204.2862 4.746192 ?        ?        ?              ?        0.23 
1 1 1 13  4  4  o 120.3912 1.670843  2025.253       56.20063 125.5969      58.8   2014.989       79.07298 2035.731       79.89276 120.0709 2.357109 120.6870 2.369389 -0.6160889     3.342149 0.28 
1 1 1 13  4  5  o 324.0380 3.493518  14687.35       316.2785 131.2269      -35.5  14568.04       443.6443 14810.66       451.0176 322.5103 4.923574 325.1778 4.964342 -2.667511      6.991872 0.62 
1 1 1 13  4  6  o 404.0443 4.286187  22859.53       483.8502 35.00426      -25.1  22323.09       667.0840 23455.03       702.8512 398.8272 5.986665 408.7604 6.154372 -9.933228      8.585828 0.30 
1 1 1 13  4  7  o 235.4501 2.654516  7752.466       174.6204 97.89555      82.2   7878.728       250.5306 7633.173       243.5197 237.2304 3.779894 233.5105 3.732647 3.719879       5.312274 0.47 
1 1 1 13  4  8  o 170.7812 2.395775  4078.199       114.3133 125.5135      -144.0 4044.787       193.8411 4096.016       141.5465 169.9286 4.082899 171.1116 2.960800 -1.182999      5.043451 0.44 
1 1 1 13  4  9  o 178.6338 2.487509  4462.443       124.1479 106.9431      -62.0  4427.501       150.9168 4535.585       218.3452 177.8865 3.036574 179.8949 4.344243 -2.008362      5.300304 0.40 
1 1 1 13  4  10 o 134.2456 1.820010  2519.115       68.26289 90.60271      52.4   2518.126       96.03887 2520.125       97.04560 134.1788 2.561842 134.2303 2.587703 -0.5155945E-01 3.641324 0.26 
1 1 1 13  4  11 o 72.30093 2.260617  731.6935       45.60871 98.08483      83.6   0.000000       0.000000 731.6935       45.60871 ?        ?        72.30093 2.260617 ?              ?        0.15 
1 1 1 13  4  12 o 104.8395 1.673930  1536.348       49.03124 51.60826      163.3  1562.846       69.07217 1509.433       69.61228 105.7097 2.338715 103.8845 2.398415 1.825256       3.349923 0.10 
1 1 1 13  4  13 o 27.32698 4.042831  106.9557       29.93634 68.51746      -79.1  86.26205       41.95960 128.4096       42.72349 24.27880 6.173009 29.77826 5.330953 -5.499458      8.156292 0.03 
1 1 1 13  4  14 o 91.11604 1.702973  1160.656       43.35243 156.2339      171.7  1146.881       59.85025 1175.861       62.88117 90.51046 2.368808 91.64006 2.458198 -1.129601      3.413794 0.25 
1 1 1 13  4  15 o 77.12607 1.726914  831.7109       37.21197 63.45575      -79.5  846.2225       51.74293 816.1650       53.55518 77.72800 2.385487 76.32240 2.514966 1.405602       3.466353 0.09 
1 1 1 13  4  16 o 86.90394 1.740220  1056.158       42.25270 92.06894      52.2   1089.402       59.35701 1022.008       60.15977 88.18454 2.411441 85.39952 2.524159 2.785019       3.490906 0.16 
1 1 1 13  4  17 o 132.1749 1.911472  2444.474       70.58746 53.96251      179.0  2464.649       99.83157 2424.303       99.81992 132.6128 2.694459 131.5194 2.716543 1.093399       3.826188 0.14 
1 1 1 13  4  18 o 85.21283 2.448919  1018.814       58.24243 39.55687      -24.5  1059.322       81.01542 975.4850       83.78905 86.72803 3.349767 83.16415 3.614754 3.563889       4.928224 0.08 
1 1 1 13  4  19 o 47.58130 2.048673  317.8648       27.17071 29.60588      -137.8 334.8398       37.61716 299.3489       39.28761 48.73763 2.774010 46.02487 3.072892 2.712757       4.139782 0.04 
1 1 1 13  4  20 o 70.00529 1.778063  687.1080       34.74859 27.07296      21.1   673.4843       48.56728 701.3961       49.73748 69.18092 2.516930 70.59998 2.525624 -1.419067      3.565629 0.05 
1 1 1 13  4  21 o 29.12769 2.759539  120.6562       22.18927 29.89236      121.0  107.9923       30.38599 135.1249       32.47922 27.23740 4.121699 30.59001 3.887999 -3.352604      5.666122 0.03 
1 1 1 13  4  22 o 79.73462 2.349135  896.6550       52.27475 18.56106      96.5   882.0997       73.55460 911.5093       74.30647 78.69736 3.353013 80.01055 3.331345 -1.313187      4.726580 0.05 
1 1 1 13  4  23 o 23.27814 2.867711  78.04472       18.25688 28.50429      -95.5  95.09752       25.26155 59.39865       26.41532 25.51639 3.647106 19.78628 4.822904 5.730112       6.046634 0.02 
1 1 1 13  4  24 o 40.03174 1.851473  226.2199       20.65165 17.69156      -17.9  206.7773       28.83952 246.6827       29.58650 38.03389 2.732183 41.61479 2.557039 -3.580898      3.742094 0.02 
1 1 1 13  4  25 o 15.62978 3.288948  36.45332       13.90670 11.23549      90.7   34.69517       19.80631 38.16288       19.53069 15.14080 4.412907 15.82665 4.304126 -0.6858559     6.164353 0.01 
1 1 1 13  4  26 o 21.77689 2.825807  69.08990       16.78787 25.70220      -146.3 77.12130       20.30046 51.71521       29.85857 22.87700 3.268950 18.12951 5.452935 4.747484       6.357714 0.02 
1 1 1 13  4  27 o 25.26714 2.483896  92.08114       17.30836 19.51198      -11.1  106.0277       30.45738 85.42889       21.03506 26.38201 4.278561 24.07862 3.206436 2.303389       5.346711 0.01 
1 1 1 13  5  0  o 159.5903 1.940427  3558.688       86.51964 83.05257      99.7   3602.479       123.7217 3516.778       121.0370 160.5511 2.758175 158.6306 2.730991 1.920486       3.881474 0.21 
1 1 1 13  5  1  o 305.3766 3.811424  13039.55       325.1875 52.93864      -4.8   12902.07       559.3710 13109.74       399.6616 303.4767 6.597263 306.1247 4.672866 -2.647949      8.084525 0.27 
1 1 1 13  5  2  o 219.8490 2.486250  6755.034       152.7144 44.72527      -166.3 6699.437       213.9619 6812.769       218.0374 218.8936 3.498586 220.7351 3.535483 -1.841583      4.973906 0.17 
1 1 1 13  5  3  o 62.88831 2.862108  554.0098       50.15647 15.29147      104.4  0.000000       0.000000 554.0098       50.15647 ?        ?        62.88831 2.862108 ?              ?        0.02 
1 1 1 13  5  4  f 300.5766 4.610223  12647.43       387.1577 149.0993      -130.9 12647.43       387.1577 0.000000       0.000000 300.5766 4.610223 ?        ?        ?              ?        0.66 
1 1 1 13  5  5  o 93.35708 1.511952  1217.845       39.43630 177.9167      132.4  1199.236       54.57954 1238.172       57.04480 92.62935 2.108970 94.11961 2.169328 -1.490257      3.025515 0.31 
1 1 1 13  5  6  o 103.8254 1.581292  1506.397       45.86974 46.85467      112.3  1508.373       64.34091 1504.353       65.41156 103.8760 2.216978 103.7362 2.256906 0.1398087      3.163640 0.11 
1 1 1 13  5  7  o 88.89272 1.519786  1104.263       37.74500 31.41167      42.8   1110.665       52.72030 1097.531       54.06405 89.13466 2.116998 88.60403 2.183958 0.5306320      3.041604 0.07 
1 1 1 13  5  8  o 100.9678 1.816490  1424.911       51.24206 47.20988      -36.3  1399.151       61.86956 1481.179       91.43962 100.0374 2.213623 102.8336 3.186494 -2.796120      3.879932 0.11 
1 1 1 13  5  9  o 90.33080 1.764660  1140.500       44.53565 106.2907      -140.7 1095.415       71.98087 1168.464       56.68887 88.43670 2.917215 91.41661 2.219534 -2.979912      3.665580 0.21 
1 1 1 13  5  10 o 105.9204 1.874447  1568.306       55.47070 49.32124      -4.4   1523.193       90.86201 1595.110       70.03691 104.2776 3.122267 106.8015 2.347140 -2.523888      3.906100 0.12 
1 1 1 13  5  11 o 92.36347 1.600633  1192.360       41.30501 91.09611      158.2  1226.809       58.28460 1157.603       58.54449 93.66542 2.227223 90.95276 2.305736 2.712662       3.205767 0.17 
1 1 1 13  5  12 o 91.49028 1.915799  1170.257       48.97062 24.36736      -9.3   1137.811       83.93718 1187.000       60.29597 90.07745 3.341032 92.09417 2.345303 -2.016716      4.082026 0.04 
1 1 1 13  5  13 o 227.0420 3.018554  7216.893       191.4768 8.962405      -87.6  7116.363       230.8806 7438.359       342.6844 225.3372 3.667278 229.9630 5.333663 -4.625824      6.472780 0.04 
1 1 1 13  5  14 o 61.83141 2.340294  535.6396       40.35579 30.16434      126.6  535.6396       40.35579 0.000000       0.000000 61.83141 2.340294 ?        ?        ?              ?        0.03 
1 1 1 13  5  15 o 89.86636 1.707872  1129.189       42.88084 44.30835      -25.6  1185.830       60.23492 1070.988       61.05882 92.02631 2.344657 87.43907 2.501951 4.587234       3.428874 0.07 
1 1 1 13  5  16 o 75.15312 1.733522  789.8824       36.39882 38.27026      141.0  785.0841       50.22553 795.1901       52.82412 74.84734 2.404924 75.31699 2.513839 -0.4696503     3.478943 0.06 
1 1 1 13  5  17 o 84.74239 2.045000  1005.177       48.41777 15.66739      -53.9  1018.749       59.41607 978.3495       83.53500 85.23489 2.497724 83.35558 3.595385 1.879303       4.377833 0.03 
1 1 1 13  5  18 o 82.22105 1.760461  946.2354       40.44085 29.86726      -119.4 1013.012       57.71479 881.8249       56.68314 84.96250 2.433867 79.24545 2.563543 5.717056       3.534892 0.06 
1 1 1 13  5  19 o 67.63281 1.809364  641.1266       34.15890 40.03448      -33.4  664.7044       47.96363 616.8593       48.65984 68.76289 2.500754 66.21521 2.635546 2.547684       3.633163 0.07 
1 1 1 13  5  20 o 51.34275 1.953792  370.1782       27.97533 46.13406      93.3   367.3998       38.63496 373.2407       40.56149 51.02478 2.719947 51.40768 2.835045 -0.3829002     3.928816 0.07 
1 1 1 13  5  21 f 26.44073 3.295255  100.4837       23.81609 27.37296      -85.8  178.3106       41.35630 61.86734       29.13150 35.06652 4.311901 20.31736 5.131455 14.74916       6.702561 0.02 
1 1 1 13  5  22 o 14.16675 4.097104  29.47442       17.13297 42.83895      -154.8 17.52638       22.83803 44.85443       25.91126 12.61415 4.754975 17.35340 5.044411 -4.739252      6.932235 0.02 
1 1 1 13  5  24 o 30.07047 2.122008  128.3796       17.71333 25.25173      -61.9  115.3282       24.34911 143.0509       25.81606 28.21898 3.141584 31.51863 2.966532 -3.299643      4.320863 0.02 
1 1 1 13  5  25 o 24.67811 2.649575  87.82971       17.98258 54.83009      78.4   94.02384       21.54835 73.61971       32.63781 25.40137 3.100486 21.60629 5.417327 3.795088       6.241831 0.04 
1 1 1 13  5  26 o 22.35815 2.864041  72.90599       17.48032 12.54097      -147.7 30.21177       31.35862 92.15310       21.05499 15.04718 5.592215 25.10454 3.065371 -10.05736      6.377254 0.01 
1 1 1 13  5  27 o 15.38515 3.619637  36.03373       15.29721 3.000811      -178.6 39.74128       26.91739 34.26511       18.59121 16.06785 5.229710 14.92476 4.252809 1.143091       6.740642 0.00 
1 1 1 13  6  0  o 326.8496 4.052012  14940.03       370.0237 72.41225      -77.8  14964.57       644.4936 14927.97       451.9299 326.7548 7.059692 326.6296 4.952275 0.1252441      8.623472 0.39 
1 1 1 13  6  1  o 79.91979 1.408822  892.3873       31.45729 26.91506      43.5   896.8474       44.52436 887.9421       44.45039 80.11341 1.989214 79.68955 1.998048 0.4238586      2.819427 0.04 
1 1 1 13  6  2  o 152.7199 1.893289  3259.121       80.78362 99.36076      32.1   3273.749       114.5466 3244.646       113.9464 153.0395 2.678968 152.3578 2.676856 0.6817017      3.787140 0.28 
1 1 1 13  6  3  o 126.3273 1.700148  2229.942       60.00599 58.13908      174.0  2219.175       84.16127 2241.075       85.57908 126.0051 2.390635 126.6245 2.419018 -0.6194000     3.400997 0.14 
1 1 1 13  6  4  o 242.8980 3.124959  8250.827       212.0699 102.1249      -103.0 8317.965       261.5694 8122.039       362.2779 243.8172 3.839828 240.7390 5.386226 3.078171       6.614810 0.44 
1 1 1 13  6  5  o 165.6221 2.023987  3833.971       93.65623 81.62536      -109.7 3774.649       130.0987 3897.784       134.9334 164.2937 2.834270 166.9483 2.892855 -2.654602      4.049901 0.30 
1 1 1 13  6  6  o 111.1696 1.872673  1727.362       58.16459 57.54002      149.3  1727.372       70.46494 1727.342       103.0392 111.1560 2.268973 111.0559 3.324600 0.1001129      4.025072 0.15 
1 1 1 13  6  7  o 52.30410 1.513281  382.6320       22.09068 48.76861      80.9   381.7878       29.84373 383.6552       32.85477 52.21976 2.049517 52.33541 2.252214 -0.1156464     3.045158 0.06 
1 1 1 13  6  8  o 142.8844 1.863621  2853.737       74.39664 43.89987      134.1  2801.494       103.2053 2910.252       107.3420 141.5293 2.610028 144.2467 2.663501 -2.717499      3.729140 0.15 
1 1 1 13  6  9  o 27.36136 2.121915  105.2980       16.09427 44.36281      18.0   105.2316       21.03821 105.3917       24.99001 27.28355 2.799594 27.23400 3.355157 0.4955482E-01  4.369760 0.03 
1 1 1 13  6  10 o 270.5086 2.997699  10240.38       226.5583 19.81113      164.4  10078.73       315.0450 10413.52       326.0416 268.1343 4.205420 272.5338 4.281951 -4.399567      6.001722 0.12 
1 1 1 13  6  11 o 187.3634 3.197355  4914.595       167.3734 95.55693      -54.2  0.000000       0.000000 4914.595       167.3734 ?        ?        187.3634 3.197355 ?              ?        0.35 
1 1 1 13  6  12 o 112.6041 1.710461  1772.481       53.81189 48.91853      46.3   1733.677       74.09840 1815.784       78.27637 111.3296 2.382250 113.9305 2.459121 -2.600929      3.423798 0.11 
1 1 1 13  6  13 o 244.1443 2.770040  8342.975       188.9485 24.27273      145.5  8302.641       265.0782 8384.635       269.4013 243.3210 3.899273 244.5088 3.943614 -1.187775      5.545847 0.12 
1 1 1 13  6  14 o 43.66404 2.273425  267.4537       27.63866 67.88264      108.2  246.3082       32.48148 322.9337       52.61307 41.85043 2.793957 47.80816 3.974875 -5.957726      4.858582 0.06 
1 1 1 13  6  15 o 78.47865 1.930835  861.4089       42.33577 53.29096      121.6  872.4103       50.42207 835.1205       77.94315 78.92585 2.289020 77.06956 3.629998 1.856293       4.291445 0.08 
1 1 1 13  6  16 o 17.29819 4.787910  43.44477       23.92602 51.41383      -26.3  39.47321       27.96470 54.29334       46.21852 16.83370 5.315860 20.23601 6.861004 -3.402311      8.679386 0.02 
1 1 1 13  6  17 o 76.30181 2.067269  815.6694       44.02935 11.40765      64.1   794.2526       75.16223 826.8580       54.32623 75.07143 3.593995 76.76763 2.536397 -1.696205      4.398876 0.02 
1 1 1 13  6  18 o 69.90022 1.773590  684.4491       34.60920 41.74031      176.4  681.5482       47.76299 687.6559       50.21891 69.66320 2.457866 69.95720 2.573742 -0.2939987     3.558828 0.07 
1 1 1 13  6  19 o 77.16633 1.758467  834.0122       37.91167 54.84646      -46.2  873.6786       53.00353 792.4604       54.24853 78.85368 2.408693 75.06097 2.590684 3.792717       3.537435 0.11 
1 1 1 13  6  20 o 40.60756 2.521157  232.7709       28.46232 20.80692      177.5  260.2948       50.78531 220.1668       34.36680 42.54023 4.333384 39.37213 3.150471 3.168095       5.357582 0.02 
1 1 1 13  6  21 o 49.32977 1.973906  342.2808       27.14992 28.14483      65.7   373.4717       38.65626 311.9166       38.14050 51.38161 2.702282 46.89205 2.925807 4.489559       3.982797 0.04 
1 1 1 13  6  22 o 9.629387 3.847784  6.973601       15.64374 54.78487      -73.7  5.184907       20.99014 9.208574       23.46301 10.54762 4.365321 11.55471 4.678842 -1.007084      6.399031 0.02 
1 1 1 13  6  23 o 41.94162 1.860287  248.0537       21.74474 44.56343      119.0  264.6099       29.81224 229.2327       31.78597 43.16681 2.482385 40.05925 2.858814 3.107559       3.786166 0.06 
1 1 1 13  6  24 o 21.06772 3.603853  65.75043       20.45075 4.387249      34.2   65.75043       20.45075 0.000000       0.000000 21.06772 3.603853 ?        ?        ?              ?        0.00 
1 1 1 13  6  25 o 5.456442 2.620498  -16.47326      11.60773 14.48244      -44.0  -17.27687      15.64237 -15.48842      17.31665 6.687597 3.163496 7.320158 3.420152 -0.6325603     4.658879 0.00 
1 1 1 13  6  26 o 10.63029 3.829267  14.47753       14.52960 23.95707      -179.8 50.32112       27.35628 0.3931768      17.14825 17.86858 5.179943 8.913523 3.828876 8.955057       6.441436 0.01 
1 1 1 13  6  27 o 9.563402 3.964799  5.097167       17.35640 14.66508      -113.2 0.000000       0.000000 5.097167       17.35640 ?        ?        9.563402 3.964799 ?              ?        0.00 
1 1 1 13  7  1  o 171.8293 2.352744  4126.463       112.9491 52.27622      -41.7  4241.488       197.7646 4070.780       137.5984 174.1271 4.065103 170.6459 2.886069 3.481155       4.985425 0.18 
1 1 1 13  7  2  o 156.8101 1.932440  3436.229       84.66248 74.84764      82.4   3432.294       119.7117 3440.165       119.7499 156.6926 2.734496 156.8723 2.732235 -0.1796417     3.865563 0.23 
1 1 1 13  7  3  o 177.4683 2.111173  4401.812       104.6780 24.38965      32.9   4411.017       148.1883 4392.645       147.8861 177.6109 2.986301 177.2406 2.986438 0.3702850      4.223364 0.09 
1 1 1 13  7  4  o 173.4856 2.081743  4206.725       100.9024 110.0891      61.5   4148.574       140.6004 4268.480       144.8914 172.2370 2.921791 174.7054 2.968422 -2.468353      4.165141 0.37 
1 1 1 13  7  5  o 115.6621 1.898088  1869.785       61.33639 144.5066      71.3   1815.388       73.07629 1999.477       112.8346 113.9534 2.295295 119.4900 3.383275 -5.536690      4.088389 0.37 
1 1 1 13  7  6  o 70.36203 1.656852  691.9155       32.57113 114.0332      -52.8  692.6409       39.45670 690.3638       57.70767 70.36283 2.009146 70.18716 2.949403 0.1756744      3.568703 0.19 
1 1 1 13  7  7  o 42.02624 2.089748  247.5269       24.46025 136.1647      22.2   247.5269       24.46025 0.000000       0.000000 42.02624 2.089748 ?        ?        ?              ?        0.14 
1 1 1 13  7  8  o 113.2134 1.659525  1791.415       52.49192 38.34086      167.9  1742.583       71.94570 1846.996       76.75726 111.6334 2.306747 114.9250 2.390529 -3.291641      3.322004 0.10 
1 1 1 13  7  9  o 108.1195 1.638362  1633.870       49.49085 11.16532      -155.6 1611.409       68.58546 1658.272       71.48586 107.3470 2.286816 108.8937 2.349669 -1.546646      3.278791 0.03 
1 1 1 13  7  10 o 59.88559 1.897358  501.8615       31.70547 59.80637      82.3   525.9369       57.15772 491.1613       38.10527 61.19610 3.355876 59.21805 2.307556 1.978054       4.072680 0.08 
1 1 1 13  7  11 o 62.73644 1.574435  550.4671       27.57478 53.46840      106.9  526.4012       37.01241 580.4875       41.33851 61.31604 2.163934 64.38366 2.301801 -3.067623      3.159255 0.07 
1 1 1 13  7  12 o 104.3117 2.297307  1521.946       66.95193 39.75574      -29.7  1497.411       89.58699 1552.984       100.7641 103.3670 3.105597 105.2323 3.431841 -1.865372      4.628419 0.08 
1 1 1 13  7  13 o 169.4213 2.125164  4014.594       100.5938 15.55323      51.5   3978.406       139.9174 4053.312       144.7268 168.5589 2.971045 170.1282 3.044820 -1.569366      4.254179 0.05 
1 1 1 13  7  14 o 145.6619 1.958170  2967.460       79.69063 3.105395      -179.5 3044.204       113.2158 2892.099       112.1903 147.4493 2.748232 143.7128 2.794147 3.736496       3.919188 0.01 
1 1 1 13  7  15 o 26.80922 3.267229  102.2537       23.96744 50.84596      -177.4 116.6213       27.98895 62.75340       46.40813 28.60967 3.579702 21.29215 6.861806 7.317524       7.739422 0.03 
1 1 1 13  7  16 o 43.31447 2.393571  263.5261       28.85348 14.83700      53.1   240.8168       33.48256 329.0448       56.87223 41.34266 2.917477 48.16088 4.270872 -6.818226      5.172235 0.01 
1 1 1 13  7  17 o 64.71487 1.796616  586.5425       32.45262 26.76930      -124.6 627.5118       44.79220 541.2748       47.08335 66.87280 2.401307 62.06050 2.722068 4.812298       3.629866 0.04 
1 1 1 13  7  18 o 86.95830 1.737968  1058.668       42.22441 25.78284      -161.7 1072.088       57.93721 1043.464       61.66569 87.39252 2.375064 86.18263 2.563871 1.209885       3.494905 0.06 
1 1 1 13  7  19 o 104.7134 2.105708  1537.900       61.60431 30.12136      -72.3  1558.522       106.9520 1527.660       75.36157 104.9303 3.653762 104.2579 2.587202 0.6724396      4.477006 0.09 
1 1 1 13  7  20 o 32.14761 2.451684  146.1732       21.85424 7.612574      -47.9  167.6477       30.43198 123.3049       31.40408 34.29876 3.213117 29.20419 3.950018 5.094566       5.091833 0.01 
1 1 1 13  7  21 o 42.38025 2.011629  252.9395       23.75093 39.24215      161.9  237.0453       31.97125 272.5136       35.47986 40.86404 2.817566 43.80401 2.915657 -2.939964      4.054595 0.05 
1 1 1 13  7  22 o 23.68102 3.296608  81.37674       21.22065 39.12329      97.0   106.6961       34.36965 65.77843       26.97664 26.70942 4.781319 20.87467 4.734734 5.834753       6.728946 0.03 
1 1 1 13  7  23 f 17.65734 3.901799  46.71663       18.73532 27.96424      61.8   44.54064       21.03777 55.05722       41.18796 17.16078 4.375191 19.23572 6.476985 -2.074945      7.816242 0.02 
1 1 1 13  7  24 o 20.37523 2.782859  60.27001       15.42823 41.45173      -138.9 57.81074       20.65889 63.37121       23.19897 19.61549 3.906928 20.46475 4.198358 -0.8492622     5.735006 0.03 
1 1 1 13  7  25 o 13.53909 4.340769  26.94968       18.58830 45.21102      -5.3   29.69615       26.75533 24.38712       25.84402 14.62547 5.204671 13.75913 5.083520 0.8663406      7.275355 0.02 
1 1 1 13  7  26 o 7.249562 3.381897  -14.41282      16.82461 18.69383      178.5  0.000000       0.000000 -14.41282      16.82461 ?        ?        7.249562 3.381897 ?              ?        0.00 
1 1 1 13  7  27 o 12.75455 4.347247  23.35921       18.55826 10.49580      6.1    -22.43921      25.88673 71.78638       26.61930 8.834975 4.145206 21.42221 4.585941 -12.58724      6.181714 0.00 
1 1 1 13  8  0  o 187.9803 2.188027  4938.488       114.9147 69.59712      -137.5 5003.164       164.6385 4877.046       160.4696 189.1650 3.115157 186.7677 3.075248 2.397324       4.377368 0.26 
1 1 1 13  8  1  o 77.49338 1.397142  839.0613       30.24934 149.6822      10.1   833.3795       42.77687 844.7442       42.78118 77.19749 1.984977 77.72296 1.971712 -0.5254745     2.797817 0.24 
1 1 1 13  8  2  o 214.4760 2.802059  6431.542       167.9062 68.42809      93.8   6227.597       279.2322 6547.048       210.1421 210.8779 4.739403 216.3427 3.476642 -5.464844      5.877838 0.29 
1 1 1 13  8  3  o 194.9403 2.265191  5312.072       123.3722 34.40639      90.6   5174.316       169.9586 5465.508       179.3707 192.3372 3.162782 197.6684 3.247907 -5.331192      4.533441 0.14 
1 1 1 13  8  4  o 181.6130 2.486186  4611.715       126.1512 45.29614      39.7   4589.644       153.4097 4657.807       221.6945 181.1385 3.031316 182.3504 4.351483 -1.211899      5.303233 0.20 
1 1 1 13  8  5  o 170.0949 2.058405  4044.492       97.82116 137.8263      178.0  4026.736       137.1981 4062.853       139.5109 169.6637 2.894331 170.4200 2.930062 -0.7562714     4.118546 0.51 
1 1 1 13  8  6  o 84.59036 1.480019  999.9785       34.97833 44.01668      -118.4 960.6422       47.40722 1046.979       51.82053 82.89527 2.046934 86.53714 2.143327 -3.641869      2.963746 0.09 
1 1 1 13  8  7  o 130.1423 2.020162  2367.790       73.45405 88.82690      -17.1  2337.526       88.88266 2432.983       130.4551 129.2846 2.460705 131.7719 3.546685 -2.487274      4.316717 0.27 
1 1 1 13  8  8  o 111.1413 3.426867  1731.161       106.2831 35.24281      127.3  1731.161       106.2831 0.000000       0.000000 111.1413 3.426867 ?        ?        ?              ?        0.09 
1 1 1 13  8  9  o 68.30067 1.707410  652.0639       32.58169 78.51455      -160.6 688.0721       51.41690 627.9034       42.11709 70.08333 2.630582 66.97073 2.254145 3.112595       3.464265 0.13 
1 1 1 13  8  10 o 34.46711 1.870969  166.5693       17.94944 24.89922      -160.5 164.1888       23.14409 170.1622       28.43322 34.17445 2.440026 34.74339 2.957238 -0.5689392     3.833925 0.02 
1 1 1 13  8  11 o 94.69720 1.601603  1253.475       42.37432 59.96178      -130.6 1258.123       58.52117 1248.351       61.43783 94.84702 2.208404 94.47197 2.327674 0.3750458      3.208600 0.12 
1 1 1 13  8  12 o 37.86444 1.903202  200.9727       20.06932 23.98767      43.1   181.4023       25.96246 230.0304       31.63560 35.91057 2.605413 40.44073 2.817546 -4.530155      3.837543 0.02 
1 1 1 13  8  13 o 158.1239 2.335532  3498.294       103.1797 49.15264      -48.8  3508.156       173.0426 3492.854       128.5270 158.1223 3.916959 157.9322 2.912816 0.1901093      4.881298 0.15 
1 1 1 13  8  14 o 174.7068 2.505941  4272.488       122.3183 23.39186      -149.0 4389.787       152.1511 4058.155       205.6709 176.9979 3.076777 169.8712 4.337083 7.126755       5.317598 0.08 
1 1 1 13  8  15 f 70.60790 1.753560  697.2620       34.59273 21.27521      -32.3  715.9423       45.82852 672.5233       52.73918 71.48082 2.297736 69.23283 2.731894 2.247986       3.569711 0.03 
1 1 1 13  8  17 o 62.52092 1.776031  547.5502       30.99177 5.137139      47.9   547.2284       41.69126 547.9477       46.33332 62.43263 2.394575 62.43716 2.662180 -0.4531860E-02 3.580669 0.01 
1 1 1 13  8  18 o 71.15292 2.505250  711.6002       49.72519 19.97420      80.9   732.1866       70.41986 691.1277       70.22463 71.96500 3.512993 69.89018 3.608573 2.074814       5.036161 0.04 
1 1 1 13  8  19 o 78.90601 1.734934  872.3061       38.24757 56.73523      138.9  862.2435       52.02902 884.1378       56.41759 78.31332 2.380695 79.26502 2.550868 -0.9516983     3.489218 0.13 
1 1 1 13  8  20 o 22.01396 3.255741  69.98975       19.42122 22.88459      -22.8  67.29955       25.73681 73.54760       29.59764 21.31329 4.465283 22.21064 4.901194 -0.8973503     6.630268 0.01 
1 1 1 13  8  21 o 37.75830 2.116389  201.1811       22.23705 48.34275      12.8   225.6866       30.05751 171.5512       33.05109 39.87445 2.714214 34.55368 3.470526 5.320770       4.405849 0.06 
1 1 1 13  8  22 o 37.67123 2.337511  201.1898       24.48102 50.17424      172.2  208.3317       27.91145 177.3748       50.96866 38.26389 2.626789 34.23787 5.515617 4.026016       6.109178 0.06 
1 1 1 13  8  23 o 23.59877 3.033924  80.74843       19.54119 17.69127      -50.1  76.06415       32.72662 83.34390       24.36059 22.16302 5.347180 23.74660 3.799830 -1.583572      6.559805 0.01 
1 1 1 13  8  24 o 31.59247 2.059435  141.7633       18.07876 9.741695      -66.8  133.6543       23.86532 152.6831       27.69431 30.44590 2.838312 32.46749 3.090251 -2.021585      4.195910 0.01 
1 1 1 13  8  25 o 16.99629 4.157454  44.33322       19.57648 16.61610      -101.4 0.000000       0.000000 44.33322       19.57648 ?        ?        16.99629 4.157454 ?              ?        0.01 
1 1 1 13  8  26 o 15.52112 4.206827  37.16983       18.69486 34.88292      77.7   42.10933       26.82258 32.50343       26.07051 16.45609 5.207396 14.89144 5.149880 1.564656       7.323813 0.02 
1 1 1 13  8  27 o 34.77880 2.565700  174.4943       24.75500 16.43268      166.5  155.3939       34.25867 195.3643       35.81060 32.15763 3.892189 36.28666 3.578806 -4.129028      5.287437 0.02 
1 1 1 13  9  0  o 60.83655 1.341872  517.1238       22.80796 6.310072      -139.5 519.2772       32.63863 515.0686       31.88523 60.92669 1.919799 60.68065 1.883018 0.2460327      2.689124 0.01 
1 1 1 13  9  2  o 188.7554 2.207974  4980.321       116.4405 64.63294      -168.9 4915.632       162.6324 5048.359       166.7898 187.4670 3.105069 189.9782 3.142353 -2.511139      4.417674 0.26 
1 1 1 13  9  3  o 88.02200 1.996729  1082.975       49.10448 21.64054      55.7   996.6829       63.11214 1215.346       78.16686 84.38010 2.680485 93.16338 3.007017 -8.783287      4.028294 0.05 
1 1 1 13  9  4  o 140.0498 1.808621  2741.453       70.76862 56.01248      -111.1 2701.464       98.64311 2783.862       101.5856 138.9881 2.540262 141.0896 2.577071 -2.101532      3.618594 0.20 
1 1 1 13  9  5  o 96.63819 1.523456  1305.148       41.13292 59.44922      52.4   1321.280       57.81608 1288.614       58.53199 97.21426 2.128667 96.00304 2.182214 1.211227       3.048489 0.15 
1 1 1 13  9  6  o 107.1256 1.593842  1603.887       47.70341 35.48452      -104.8 1590.665       66.39420 1617.995       68.58475 106.6590 2.228034 107.5689 2.282075 -0.9099350     3.189357 0.10 
1 1 1 13  9  7  o 144.0009 2.182050  2899.456       87.78913 99.08286      -71.9  2740.448       147.5396 2986.610       109.2298 139.8155 3.780428 146.1148 2.675694 -6.299240      4.631520 0.33 
1 1 1 13  9  8  o 42.20627 1.775749  249.4508       20.89287 39.26565      150.9  266.5913       24.92245 208.9234       38.32244 43.61796 2.050843 38.45312 3.609255 5.164837       4.151226 0.04 
1 1 1 13  9  9  o 71.18267 1.510038  708.1824       30.03123 67.38529      7.3    695.5229       40.49181 723.6591       44.77100 70.49862 2.057979 71.90066 2.231409 -1.402039      3.035533 0.11 
1 1 1 13  9  10 o 99.26450 1.611263  1377.301       44.68596 31.59444      -34.3  1364.223       61.23958 1392.194       65.35163 98.76556 2.219299 99.76638 2.344560 -1.000816      3.228351 0.07 
1 1 1 13  9  11 o 54.51684 1.831638  416.0014       27.85890 20.12676      146.8  428.1659       33.08134 386.3364       51.66046 55.28921 2.145642 52.38718 3.550553 2.902023       4.148519 0.02 
1 1 1 13  9  12 o 149.7271 1.960294  3135.018       82.00352 67.03856      -137.1 3120.347       114.0665 3150.711       117.9731 149.3019 2.734525 150.0174 2.814690 -0.7155151     3.924297 0.21 
1 1 1 13  9  13 o 134.2491 2.148705  2521.317       80.59326 19.59503      1.1    2506.016       97.09827 2555.205       144.5004 133.7968 2.597497 134.8824 3.838352 -1.085602      4.634645 0.05 
1 1 1 13  9  14 o 55.22773 1.803241  427.0157       27.78684 73.42307      78.6   421.0603       36.66879 435.0476       42.58447 54.79438 2.401073 55.66595 2.746590 -0.8715668     3.648138 0.08 
1 1 1 13  9  15 f 77.85511 1.949590  848.6152       42.37400 70.15332      90.4   860.0589       50.14456 820.0338       79.24699 78.34573 2.293324 76.30767 3.728381 2.038063       4.377232 0.12 
1 1 1 13  9  16 o 71.05859 1.714462  706.4580       34.03732 88.05316      -12.5  695.8572       45.19545 720.3497       51.73710 70.44275 2.299481 71.63667 2.589231 -1.193916      3.462908 0.14 
1 1 1 13  9  17 o 89.60934 1.724319  1124.036       43.16996 44.18855      116.0  1126.402       58.95642 1121.302       63.38717 89.59305 2.357347 89.35710 2.541574 0.2359467      3.466509 0.11 
1 1 1 13  9  18 o 65.90147 2.108006  609.6451       38.76311 48.24391      -149.2 676.2319       67.73698 577.2210       47.26790 69.11938 3.519223 64.03291 2.647831 5.086479       4.404082 0.09 
1 1 1 13  9  19 o 24.59205 3.324587  86.96650       22.25794 33.14712      115.8  70.12669       26.25463 129.9946       41.96755 21.79712 4.461572 29.66769 5.255473 -7.870567      6.893882 0.02 
1 1 1 13  9  20 o 71.58727 1.734534  718.8090       34.69201 41.11552      -8.8   770.5943       47.95732 661.9619       50.24650 73.96671 2.323522 68.46911 2.631537 5.497604       3.510519 0.09 
1 1 1 13  9  21 o 72.41933 1.951033  738.0089       39.43975 12.95972      -70.4  760.8734       46.30270 677.5687       75.28134 73.44271 2.259246 68.61922 3.943333 4.823486       4.544675 0.03 
1 1 1 13  9  22 o 44.74181 1.845772  282.1909       23.02337 3.363060      155.0  295.2272       30.78448 265.6438       34.68295 45.61808 2.424075 43.12305 2.895477 2.495029       3.776231 0.01 
1 1 1 13  9  23 o 33.67502 1.978807  160.5815       18.53548 33.91651      -24.6  158.6396       24.61166 163.1264       28.17432 33.28743 2.668705 33.64175 3.029968 -0.3543205     4.037659 0.04 
1 1 1 13  9  24 f 38.05324 2.674849  207.8514       28.25702 27.63395      90.4   0.000000       0.000000 207.8514       28.25702 ?        ?        38.05324 2.674849 ?              ?        0.04 
1 1 1 13  9  25 o 30.91764 2.170409  136.4600       18.62906 34.03889      -88.2  161.3522       32.86227 124.6728       22.61362 33.03671 3.619508 29.33853 2.792439 3.698177       4.571494 0.04 
1 1 1 13  9  26 o 13.32474 4.353665  26.28730       18.64565 34.66384      108.5  31.72045       26.36893 20.85414       26.36893 14.75846 5.174565 13.19959 5.077067 1.558868       7.249326 0.01 
1 1 1 13  9  27 o 15.93312 4.215638  39.52681       19.05400 23.99847      -109.5 19.00553       26.22649 62.46694       27.72911 12.89096 5.034321 19.73984 5.017815 -6.848876      7.107943 0.01 
1 1 1 13  10 0  o 163.2892 1.974610  3726.653       90.08441 84.37167      75.3   3761.874       128.5356 3692.651       126.2912 164.0162 2.804954 162.5016 2.781665 1.514648       3.950371 0.30 
1 1 1 13  10 1  o 113.2860 1.855468  1793.688       58.72739 92.90244      -109.5 1810.074       72.01031 1761.144       101.4818 113.7886 2.265087 112.1505 3.242143 1.638107       3.955011 0.24 
1 1 1 13  10 2  o 77.10801 1.395630  830.8308       30.06633 212.2287      -119.2 849.3967       42.72402 812.6150       42.31931 77.92841 1.963865 76.22012 1.988975 1.708290       2.795136 0.40 
1 1 1 13  10 3  o 56.40658 1.382667  444.6143       21.79005 28.07735      139.1  428.0480       29.70297 463.9188       32.06385 55.30377 1.925295 57.57330 1.996371 -2.269531      2.773492 0.04 
1 1 1 13  10 4  o 176.1404 2.106202  4337.673       103.6501 26.22334      -87.9  4367.603       147.1354 4308.188       146.0375 176.6740 2.980807 175.4684 2.978892 1.205612       4.214144 0.13 
1 1 1 13  10 5  o 155.2702 2.218647  3371.079       96.24699 96.90079      62.3   3330.552       160.6555 3393.768       120.2062 154.2007 3.729051 155.7512 2.762388 -1.550537      4.640756 0.37 
1 1 1 13  10 6  o 126.0897 2.025087  2222.774       71.34014 54.66255      68.0   2165.623       124.1155 2250.973       87.18069 124.2992 3.577660 126.8623 2.459671 -2.563080      4.341617 0.18 
1 1 1 13  10 7  o 53.19560 1.476256  395.7911       21.91937 68.84064      -131.8 382.8911       29.20988 412.4182       33.16228 52.29328 2.002980 54.26321 2.191910 -1.969929      2.969243 0.09 
1 1 1 13  10 8  o 37.32322 1.829138  195.2081       19.01567 72.95406      59.0   179.8765       26.06709 212.6472       27.80102 35.76057 2.627360 38.90281 2.572249 -3.142239      3.676885 0.07 
1 1 1 13  10 9  o 137.9577 1.840795  2660.805       70.95159 64.98560      138.7  2641.607       98.50838 2681.502       102.2792 137.4084 2.565956 138.4355 2.644411 -1.027191      3.684704 0.21 
1 1 1 13  10 10 o 138.2292 2.119977  2672.167       81.87321 41.99462      71.6   2700.400       100.4581 2616.316       141.2917 138.9197 2.588274 136.5713 3.706363 2.348389       4.520651 0.13 
1 1 1 13  10 12 o 85.82598 2.413323  1031.610       57.81143 60.72836      16.5   0.000000       0.000000 1031.610       57.81143 ?        ?        85.82598 2.413323 ?              ?        0.11 
1 1 1 13  10 13 o 226.7977 2.613995  7202.021       165.6358 51.63146      -67.6  7067.907       228.7669 7349.794       240.1352 224.4324 3.648351 228.8336 3.755995 -4.401215      5.236217 0.23 
1 1 1 13  10 14 o 157.3680 2.046326  3465.079       89.97088 129.7375      84.7   3432.346       124.6012 3500.738       130.0496 156.5046 2.849603 158.0394 2.945324 -1.534729      4.098191 0.40 
1 1 1 13  10 15 f 48.58487 2.423347  331.4648       32.79098 64.13073      -102.5 303.4545       55.25244 346.6945       40.74163 46.20937 4.330112 49.63048 2.951515 -3.421108      5.240355 0.07 
1 1 1 13  10 16 o 151.0312 2.325108  3196.773       98.11167 73.77807      -151.8 3278.989       165.4580 3152.188       121.8439 152.4739 3.887190 149.8379 2.910524 2.635971       4.856068 0.26 
1 1 1 13  10 17 o 75.56319 1.727361  799.4747       36.46735 46.26233      81.9   778.5203       48.40841 826.9700       55.45128 74.46008 2.329814 76.69796 2.591440 -2.237877      3.484766 0.10 
1 1 1 13  10 19 o 52.39685 1.839483  385.5128       26.88671 52.95615      -47.2  408.1370       35.82403 356.3321       40.68528 53.82045 2.388357 50.17387 2.914895 3.646584       3.768404 0.08 
1 1 1 13  10 20 f 58.63046 2.350700  484.9459       38.42819 9.436777      95.7   484.9459       38.42819 0.000000       0.000000 58.63046 2.350700 ?        ?        ?              ?        0.02 
1 1 1 13  10 21 o 65.17147 1.677191  596.9275       30.51334 20.41587      -114.2 646.5344       41.79302 540.2973       44.65363 67.67750 2.213263 61.73997 2.594470 5.937527       3.410250 0.05 
1 1 1 13  10 22 o 31.65244 2.157315  142.1102       18.96391 31.02616      79.7   143.1159       24.40157 140.5765       30.13474 31.60505 2.792130 31.09139 3.531597 0.5136623      4.502019 0.04 
1 1 1 13  10 23 o 13.37064 4.243072  26.09631       17.79712 14.87206      -52.0  62.44785       28.96161 4.040614       22.55910 20.02722 5.147966 10.61562 4.468928 9.411599       6.817101 0.01 
1 1 1 13  10 24 o 13.38928 3.857766  26.97376       15.21628 17.55837      108.7  36.70482       24.42985 20.80569       19.44980 15.57858 4.974401 12.46655 4.437450 3.112025       6.666006 0.01 
1 1 1 13  10 25 f 27.51480 2.348840  108.7477       17.88387 14.28034      119.9  118.7655       30.37922 103.4348       22.12364 28.08142 3.983782 26.58820 3.032364 1.493223       5.006571 0.01 
1 1 1 13  10 26 o 30.99848 2.697930  139.3284       23.13334 16.88748      -13.5  126.1370       31.68770 154.3818       33.85024 28.84286 4.043142 32.05882 3.856588 -3.215965      5.587510 0.02 
1 1 1 13  11 0  o 190.1622 3.132099  5059.584       166.4066 63.99725      60.5   5059.584       166.4066 0.000000       0.000000 190.1622 3.132099 ?        ?        ?              ?        0.33 
1 1 1 13  11 1  o 204.4896 2.343519  5847.022       133.8907 75.18836      -150.6 5882.587       190.4211 5812.247       188.2968 205.0123 3.324486 203.7849 3.307199 1.227402       4.689325 0.40 
1 1 1 13  11 3  o 161.8324 1.978298  3661.380       89.44743 32.91865      13.9   3633.571       125.4744 3690.115       127.5466 161.1558 2.786752 162.4027 2.811026 -1.246918      3.958264 0.15 
1 1 1 13  11 5  f 175.4576 2.456678  4305.932       120.4291 155.7519      -4.4   4424.821       216.1177 4252.389       145.0337 177.6263 4.354840 174.3123 2.978036 3.314026       5.275730 0.60 
1 1 1 13  11 6  o 150.9526 2.183308  3186.490       92.08023 77.59200      -155.5 3158.677       153.6486 3202.078       115.0239 150.1511 3.662597 151.2779 2.721460 -1.126785      4.562999 0.30 
1 1 1 13  11 7  o 130.9413 1.762034  2396.833       64.46169 104.3713      -155.6 2373.147       89.44720 2422.427       92.98064 130.2497 2.457985 131.5898 2.529062 -1.340134      3.526732 0.35 
1 1 1 13  11 8  o 91.12046 1.531286  1160.520       38.98371 99.50118      79.9   1173.149       54.20154 1146.987       56.11060 91.59176 2.118090 90.56013 2.217671 1.031631       3.066654 0.22 
1 1 1 13  11 9  o 43.10477 1.630796  260.0995       19.60433 67.55482      -141.4 246.5504       24.99011 281.7806       31.61224 41.93258 2.140152 44.80499 2.535680 -2.872406      3.318120 0.07 
1 1 1 13  11 10 o 89.21178 1.842761  1112.810       45.93060 47.84937      -32.2  1124.399       53.71378 1081.283       88.58965 89.66071 2.144237 87.75092 3.621218 1.909790       4.208441 0.10 
1 1 1 13  11 11 o 106.2977 1.893341  1580.101       56.22941 77.92477      -32.9  1571.065       67.72276 1600.154       100.8899 105.9677 2.287442 106.7938 3.385633 -0.8260574     4.085940 0.18 
1 1 1 13  11 12 o 55.72452 1.840780  434.7403       28.61954 36.06757      117.1  415.4162       33.14471 491.3710       56.74018 54.44569 2.183341 59.09275 3.451761 -4.647057      4.084315 0.04 
1 1 1 13  11 13 o 41.51105 3.256855  243.1104       37.47001 27.73715      122.7  0.000000       0.000000 243.1104       37.47001 ?        ?        41.51105 3.256855 ?              ?        0.03 
1 1 1 13  11 14 o 135.8087 2.247972  2582.142       85.29611 44.91334      -57.7  2497.914       144.6931 2627.000       105.5945 133.2311 3.891319 136.9077 2.760593 -3.676605      4.771083 0.14 
1 1 1 13  11 15 o 31.77251 2.378802  142.2299       20.96314 40.59719      42.1   161.7189       26.51331 109.7274       34.23955 33.83569 2.830561 27.50995 4.618284 6.325731       5.416699 0.03 
1 1 1 13  11 16 o 146.1495 1.990025  2992.011       81.25814 69.02087      -97.6  3011.012       112.9446 2971.622       116.9951 146.4282 2.760770 145.4338 2.879331 0.9943695      3.989034 0.27 
1 1 1 13  11 17 o 95.44380 1.999306  1276.962       53.31359 24.10149      75.5   1428.853       88.12141 1189.267       66.95801 100.6595 3.137229 91.96053 2.608731 8.698990       4.080157 0.07 
1 1 1 13  11 18 o 16.96673 3.946440  42.47361       18.35331 22.07693      114.3  43.97281       22.85220 39.74950       30.80435 17.25297 4.640371 16.92902 5.599252 0.3239517      7.272184 0.01 
1 1 1 13  11 19 o 31.19614 3.879594  140.6159       33.08559 47.18491      1.4    147.6978       43.44231 130.8349       51.05412 31.62720 5.088957 29.31153 6.412926 2.315672       8.186765 0.05 
1 1 1 13  11 20 o 35.18900 2.135445  174.9232       20.89571 58.67928      -149.6 163.1017       26.34925 194.9565       34.30111 33.83447 2.812808 36.86521 3.367423 -3.030746      4.387645 0.07 
1 1 1 13  11 21 o 35.25682 2.227021  176.1764       21.82496 35.53363      -171.4 183.8645       25.50099 155.1266       42.19603 35.94025 2.556285 32.22081 4.836489 3.719440       5.470486 0.05 
1 1 1 13  11 22 o 25.75482 2.801317  95.56524       19.83287 36.37749      8.8    97.05197       31.25997 94.56360       25.65820 25.35175 4.581964 25.32624 3.738387 0.2551079E-01  5.913538 0.03 
1 1 1 13  11 23 o 11.23605 3.845444  17.24709       14.52409 17.67128      -178.8 18.08286       18.48783 15.89971       23.47400 11.90381 4.315220 12.27547 4.771667 -0.3716612     6.433501 0.01 
1 1 1 13  11 24 o 25.29490 2.418453  92.03044       16.88368 18.06793      71.8   121.2290       28.06441 75.46836       21.13647 28.61309 3.589364 22.53488 3.468160 6.078207       4.991159 0.02 
1 1 1 13  11 25 f 13.42536 4.162123  27.17892       17.22472 26.70001      -172.2 35.92183       23.56311 17.14547       25.24235 15.29242 4.885613 12.55557 4.928444 2.736847       6.939652 0.01 
1 1 1 13  11 26 o 17.81694 5.035651  50.97042       26.17282 23.18344      7.5    50.97042       26.17282 0.000000       0.000000 17.81694 5.035651 ?        ?        ?              ?        0.01 
1 1 1 13  12 0  o 57.92686 1.346325  468.9153       21.78918 83.14466      -103.8 464.9822       31.23646 472.6429       30.40929 57.63976 1.942450 58.11681 1.875264 -0.4770584     2.699949 0.15 
1 1 1 13  12 1  o 123.7728 1.915077  2141.677       66.22507 36.97528      69.5   2118.896       81.29144 2186.629       114.1938 123.0889 2.363824 124.9333 3.274373 -1.844414      4.038462 0.14 
1 1 1 13  12 2  o 120.5883 1.649132  2032.540       55.56120 105.7158      77.7   2005.243       77.72844 2061.061       79.45068 119.7422 2.323388 121.3963 2.342510 -1.654022      3.299316 0.36 
1 1 1 13  12 3  o 56.45443 1.707343  445.9055       26.89864 75.89745      -89.4  384.9995       49.86892 470.8961       31.94392 52.32057 3.430432 58.00176 1.974102 -5.681187      3.957896 0.12 
1 1 1 13  12 4  o 62.84499 1.406225  551.9619       24.69086 23.23920      -172.2 513.6652       33.17986 599.4866       36.96180 60.58154 1.962895 65.44836 2.023791 -4.866825      2.819342 0.04 
1 1 1 13  12 5  o 108.6669 1.595872  1650.544       48.45139 45.93098      -10.4  1660.305       67.98524 1640.469       69.06882 108.9575 2.233297 108.3020 2.282626 0.6555405      3.193431 0.14 
1 1 1 13  12 6  o 107.6108 1.595499  1618.643       47.96927 75.29882      175.7  1575.638       65.87585 1667.186       69.98836 106.1419 2.221408 109.1777 2.294463 -3.035774      3.193621 0.22 
1 1 1 13  12 7  o 74.64133 1.641073  778.7987       34.22299 53.20469      25.3   741.3533       52.13223 807.1562       45.36714 72.74503 2.569062 75.94055 2.140377 -3.195526      3.343843 0.10 
1 1 1 13  12 8  o 85.94631 1.713220  1032.670       41.13876 93.94216      -45.2  1018.072       64.14141 1042.872       53.62009 85.24706 2.696465 86.31901 2.225218 -1.071953      3.496073 0.19 
1 1 1 13  12 9  o 74.75046 1.731537  781.2015       36.16232 26.51618      -47.3  772.5514       42.47411 803.9921       68.94334 74.29524 2.048175 75.68405 3.268150 -1.388809      3.856919 0.05 
1 1 1 13  12 11 o 128.4534 1.815240  2307.473       65.14638 61.50466      -110.9 2347.265       91.24664 2266.101       93.04137 129.4917 2.522110 127.2231 2.617575 2.268608       3.634933 0.18 
1 1 1 13  12 12 o 186.4902 2.587978  4870.138       134.8427 96.30507      -9.2   4863.859       164.1729 4883.154       236.3875 186.2608 3.154780 186.2726 4.542184 -0.1173401E-01 5.530287 0.37 
1 1 1 13  12 13 o 121.8222 2.599886  2078.928       88.48943 103.3485      162.0  1919.269       120.9197 2263.018       129.8420 116.8254 3.709367 126.8756 3.666758 -10.05019      5.215795 0.28 
1 1 1 13  12 14 o 41.50863 1.963078  241.6811       22.70150 70.43288      -15.5  241.4214       27.81949 242.1986       39.27517 41.44286 2.413077 41.38007 3.427890 0.6278992E-01  4.192060 0.07 
1 1 1 13  12 15 o 68.94542 1.679587  665.1990       32.35332 40.51962      157.9  667.2191       42.54309 662.4285       49.82362 68.97083 2.210620 68.66914 2.601651 0.3016815      3.414005 0.07 
1 1 1 13  12 16 o 69.83765 1.909101  683.8229       37.21532 62.42156      85.3   658.1922       42.44433 769.0443       77.39500 68.47093 2.221662 73.68613 3.771931 -5.215202      4.377584 0.13 
1 1 1 13  12 18 o 52.34323 2.429257  386.2386       35.42899 56.15839      60.5   437.5168       44.07226 292.5691       59.56593 55.62559 2.845281 44.91034 4.822702 10.71525       5.599471 0.10 
1 1 1 13  12 19 o 36.63433 2.677987  190.4764       27.22056 19.29405      172.3  196.1283       43.95848 186.9613       34.66673 36.71045 4.371685 36.09841 3.480370 0.6120415      5.587898 0.03 
1 1 1 13  12 20 o 46.68621 1.818223  306.8509       23.67093 30.17173      -138.3 324.6735       30.96451 281.7906       36.71741 47.91018 2.320164 44.44603 2.973957 3.464153       3.771946 0.05 
1 1 1 13  12 21 o 15.77913 4.543884  37.40564       21.11551 21.61468      38.6   54.12146       32.61360 25.34153       27.70656 18.81259 5.707752 14.26747 5.264904 4.545121       7.765156 0.01 
1 1 1 13  12 22 o 59.84835 1.810113  505.4366       30.23217 29.55802      -37.5  504.9067       36.24346 506.6487       54.81303 59.68351 2.177173 59.22110 3.326177 0.4624100      3.975366 0.07 
1 1 1 13  12 23 o 39.85446 2.044733  225.6172       22.69187 15.84344      112.4  263.1594       34.94648 198.2488       29.83790 42.68171 2.948685 37.03759 2.906739 5.644115       4.140516 0.02 
1 1 1 13  12 24 o 30.28809 2.175992  131.1388       18.29094 14.33493      28.5   172.3904       30.57639 108.1507       22.82535 34.30903 3.227746 27.18298 3.058461 7.126045       4.446631 0.02 
1 1 1 13  12 25 o 32.09138 3.488604  152.8349       30.77610 12.89605      -120.9 152.8349       30.77610 0.000000       0.000000 32.09138 3.488604 ?        ?        ?              ?        0.02 
1 1 1 13  12 26 o 19.07044 3.824147  55.83493       19.66561 5.851762      -14.9  63.91833       26.94154 46.61627       28.77128 19.96205 4.873742 17.02906 5.393808 2.932993       7.269562 0.00 
1 1 1 13  13 0  f 88.33239 2.053848  1091.022       50.68728 62.19073      105.7  1091.022       50.68728 0.000000       0.000000 88.33239 2.053848 ?        ?        ?              ?        0.18 
1 1 1 13  13 1  o 214.7732 2.442343  6452.493       146.5540 35.54255      -42.7  6521.320       209.4802 6386.509       205.1062 215.7665 3.474947 213.5308 3.438012 2.235703       4.888269 0.24 
1 1 1 13  13 2  o 209.3863 3.403622  6140.800       199.1133 22.31274      -91.7  5969.785       277.9122 6321.173       285.4153 206.1757 4.824576 212.1591 4.815095 -5.983322      6.816280 0.14 
1 1 1 13  13 3  o 152.5033 1.902930  3251.662       81.07984 47.22242      139.2  3278.879       115.1276 3224.879       114.2064 153.0757 2.691922 151.8098 2.692648 1.265808       3.807466 0.22 
1 1 1 13  13 4  o 178.9546 2.133270  4478.617       106.6595 54.81496      -119.4 4469.856       150.1452 4487.541       151.5432 178.6826 3.007587 179.0329 3.029653 -0.3502350     4.269002 0.28 
1 1 1 13  13 5  f 169.2181 2.057390  4004.305       97.26895 97.04177      -111.0 3961.836       135.8650 4048.960       139.3181 168.2330 2.890585 170.0676 2.932075 -1.834686      4.117347 0.44 
1 1 1 13  13 6  o 10.34633 3.315122  14.61394       10.84311 56.98699      65.0   13.26298       13.02500 17.66394       19.57068 10.37080 3.636730 12.30848 4.442821 -1.937672      5.741468 0.02 
1 1 1 13  13 7  o 155.2432 1.954658  3370.130       84.78014 6.385942      20.5   3365.608       118.8187 3374.820       121.0057 155.0628 2.742623 155.2696 2.789386 -0.2067566     3.911861 0.03 
1 1 1 13  13 8  f 163.6408 2.346024  3746.572       107.2593 29.75866      -18.2  3654.130       127.3487 3972.218       198.9637 161.5538 2.821412 168.1509 4.238481 -6.597031      5.091669 0.12 
1 1 1 13  13 9  o 43.53677 1.834954  265.5205       22.26985 21.85661      -170.8 280.3469       30.61626 248.8623       32.45254 44.69007 2.461563 42.06813 2.776642 2.621941       3.710665 0.02 
1 1 1 13  13 10 o 35.04028 1.881216  172.2115       18.34941 75.29090      -154.5 166.7059       22.46248 183.2548       31.81292 34.43443 2.348887 36.01924 3.194333 -1.584816      3.964976 0.06 
1 1 1 13  13 11 o 104.3458 1.665554  1522.552       48.55619 34.10617      93.2   1508.719       65.86528 1539.020       71.86382 103.8255 2.270606 104.8464 2.453273 -1.020905      3.342783 0.08 
1 1 1 13  13 12 o 88.51241 2.000097  1096.174       49.46135 84.07262      44.9   1033.159       83.87237 1129.775       61.24435 85.71845 3.509564 89.79063 2.443589 -4.072174      4.276467 0.17 
1 1 1 13  13 13 o 71.87920 1.632692  722.6535       32.78825 13.13200      -49.3  707.1794       42.65034 745.0139       51.26953 71.04047 2.151328 72.87653 2.521830 -1.836052      3.314791 0.02 
1 1 1 13  13 14 o 56.59158 1.906271  448.8308       30.09726 36.62504      -146.1 457.6089       34.74239 422.4301       60.25145 57.11475 2.181220 54.60133 3.976869 2.513428       4.535769 0.05 
1 1 1 13  13 15 o 58.29029 1.913052  476.4387       31.11324 98.09142      -17.2  483.8359       36.02082 454.7043       61.74384 58.70620 2.200027 56.59968 3.928918 2.106518       4.502945 0.17 
1 1 1 13  13 16 o 33.11186 2.426752  154.7953       22.29426 73.50892      172.0  167.4871       24.70874 99.20995       51.70937 34.42548 2.587920 25.65422 7.014422 8.771255       7.476593 0.08 
1 1 1 13  13 17 o 49.81604 2.013643  348.7817       27.96834 43.72215      -29.7  351.0475       31.56454 340.5031       60.33450 49.93741 2.268287 48.64067 4.490380 1.296741       5.030769 0.07 
1 1 1 13  13 18 o 72.24944 1.674064  731.9644       33.79226 24.65844      93.5   755.1935       44.79204 701.2779       51.48233 73.25651 2.190948 70.47952 2.619030 2.776985       3.414612 0.06 
1 1 1 13  13 19 o 54.69044 1.735899  420.4008       26.49088 57.27851      -139.8 417.5778       33.96307 424.7863       42.33180 54.39619 2.239533 54.71625 2.778199 -0.3200569     3.568459 0.11 
1 1 1 13  13 20 o 27.07450 3.224543  106.0775       23.91281 47.12531      53.3   140.0780       37.72439 83.23943       30.91787 30.70383 4.533844 23.42308 4.882957 7.280758       6.663258 0.05 
1 1 1 13  13 21 o 36.44191 1.939809  187.8468       19.67903 24.01648      86.9   194.5295       25.48395 177.9754       30.97282 36.94187 2.483522 35.09748 3.193531 1.844383       4.045556 0.03 
1 1 1 13  13 22 o 36.56728 1.918360  189.4567       19.53044 25.32901      -122.7 200.8781       25.81456 174.1681       29.86686 37.48303 2.478932 34.65699 3.117814 2.826042       3.983198 0.04 
1 1 1 13  13 23 o 14.05161 3.723330  30.01868       14.84957 14.81635      15.9   46.02425       21.66840 15.84501       20.39071 17.21046 4.467698 11.73725 4.477083 5.473207       6.324919 0.01 
1 1 1 13  13 24 o 18.08700 4.759436  51.82980       24.37212 25.62431      -48.2  51.82980       24.37212 0.000000       0.000000 18.08700 4.759436 ?        ?        ?              ?        0.02 
1 1 1 13  13 25 o 26.13026 2.887476  100.0866       20.72890 30.42632      102.2  91.89573       27.36856 111.1075       31.74638 24.43255 4.158144 26.77841 4.395629 -2.345861      6.050762 0.03 
1 1 1 13  14 0  o 63.80872 1.364370  569.0375       24.32333 111.6405      -164.8 557.8862       34.75355 579.7443       34.05388 63.13384 1.972692 64.36460 1.895755 -1.230762      2.735946 0.23 
1 1 1 13  14 1  o 89.09885 1.727139  1109.806       42.99425 71.96445      130.7  1049.009       77.57986 1136.755       51.65170 86.48566 3.216261 90.16050 2.050489 -3.674835      3.814294 0.21 
1 1 1 13  14 2  o 42.42076 1.447434  251.8098       17.12976 71.95317      93.6   253.6845       24.19595 249.9261       24.25444 42.54315 2.041604 42.22466 2.062196 0.3184967      2.901861 0.10 
1 1 1 13  14 3  o 61.96452 1.404044  536.6467       24.30718 63.84364      35.6   564.6455       34.37203 508.6364       34.37905 63.51625 1.939182 60.27399 2.044477 3.242256       2.817856 0.12 
1 1 1 13  14 4  o 23.84944 2.092778  80.15922       13.80360 19.95812      117.2  66.26939       16.63087 110.9165       24.74804 21.57504 2.826944 27.95562 3.227758 -6.380581      4.290691 0.01 
1 1 1 13  14 5  o 63.20718 1.429877  558.4108       25.25085 81.06435      -132.0 574.4367       35.05222 541.1226       36.40645 64.06228 1.960712 62.16591 2.099126 1.896370       2.872407 0.15 
1 1 1 13  14 6  f 98.91035 1.759641  1367.856       48.62691 74.43575      19.0   1320.762       76.94725 1399.169       62.74375 97.08411 2.839888 100.0089 2.245542 -2.924767      3.620417 0.20 
1 1 1 13  14 7  o 139.5149 1.841851  2721.785       71.79363 67.88715      -91.3  2825.864       102.9450 2623.232       100.1747 142.0881 2.593204 136.8963 2.619121 5.191757       3.685716 0.24 
1 1 1 13  14 8  o 169.1831 2.978575  4009.477       140.7914 56.63620      -162.4 0.000000       0.000000 4009.477       140.7914 ?        ?        169.1831 2.978575 ?              ?        0.24 
1 1 1 13  14 9  o 74.94435 2.315266  786.7743       48.42051 36.57578      20.6   0.000000       0.000000 786.7743       48.42051 ?        ?        74.94435 2.315266 ?              ?        0.07 
1 1 1 13  14 10 o 100.0754 2.904219  1404.599       81.11621 104.9376      -0.8   1404.599       81.11621 0.000000       0.000000 100.0754 2.904219 ?        ?        ?              ?        0.25 
1 1 1 13  14 11 o 118.1963 1.748479  1953.979       57.73981 61.91671      137.4  1864.714       77.22112 2067.167       86.95575 115.4032 2.395011 121.4864 2.561885 -6.083260      3.507040 0.18 
1 1 1 13  14 12 o 16.70362 3.407137  40.60085       15.36117 107.7463      -94.2  34.00925       17.73445 60.40333       30.73846 15.27989 4.078225 20.29578 5.347110 -5.015888      6.724842 0.05 
1 1 1 13  14 13 o 86.52814 1.643758  1047.470       39.73799 34.57728      113.0  1067.089       53.20501 1022.718       59.76052 87.28533 2.181727 85.37904 2.507975 1.906296       3.324135 0.08 
1 1 1 13  14 14 o 97.64181 1.696726  1334.482       46.28692 58.71968      -30.2  1429.276       63.92469 1230.004       67.11064 100.9720 2.265984 93.58733 2.569062 7.384682       3.425604 0.17 
1 1 1 13  14 15 o 45.68730 1.988930  293.1456       25.32701 13.90640      172.1  293.3561       28.59020 292.3781       54.59046 45.67022 2.247549 45.17089 4.380538 0.4993286      4.923473 0.02 
1 1 1 13  14 16 o 28.60840 2.533673  115.9851       20.04223 41.69058      8.8    117.4175       22.15224 109.5224       47.05366 28.74211 2.793805 26.92298 6.357774 1.819128       6.944540 0.04 
1 1 1 13  14 17 o 48.55581 1.795378  331.1496       24.31417 37.48407      109.1  349.9597       30.62461 299.0742       39.99084 49.85013 2.204290 45.88037 3.138676 3.969757       3.835385 0.07 
1 1 1 13  14 18 o 83.99517 1.675757  989.9471       39.32569 18.07659      -77.7  995.2084       52.34729 983.1308       59.58235 84.04589 2.231265 83.42238 2.559401 0.6235123      3.395449 0.06 
1 1 1 13  14 19 o 38.45118 2.451137  209.8139       26.19515 4.761772      -175.1 189.6352       41.51816 223.1589       33.76370 35.99981 4.207117 39.48389 3.085168 -3.484081      5.217096 0.01 
1 1 1 13  14 20 o 31.58591 2.798455  143.1090       24.44049 24.06326      -55.6  141.3766       37.61747 144.3745       32.15087 30.77358 4.508958 31.41294 3.736439 -0.6393585     5.855910 0.03 
1 1 1 13  14 21 o 33.64048 2.267590  161.1466       21.18814 15.02241      -97.4  193.2637       30.58696 131.5169       29.37865 36.59893 3.018080 29.94077 3.583093 6.658161       4.684801 0.02 
1 1 1 13  14 22 o 20.43181 3.132708  61.54662       17.31339 20.71119      -172.4 90.74989       23.92713 29.45256       25.08344 24.72519 3.566698 14.41068 5.047288 10.31451       6.180328 0.02 
1 1 1 13  14 23 o 16.88035 3.961496  43.82181       18.36013 18.75211      -62.4  88.03809       24.59247 -11.85745      27.59674 24.19480 3.760103 9.980214 4.535784 14.21459       5.891665 0.01 
1 1 1 13  14 24 o 12.18623 4.200114  21.13462       17.33560 18.12366      -35.1  27.76733       23.07431 12.53922       26.26735 13.82490 4.841018 12.06177 4.925813 1.763132       6.906453 0.01 
1 1 1 13  14 25 o 38.06541 2.386022  208.8048       25.24793 7.790545      157.3  216.5623       34.08587 199.3748       37.58146 38.30033 3.215024 36.39252 3.749773 1.907810       4.939349 0.01 
1 1 1 13  15 0  o 119.9290 1.863961  2011.160       62.45565 131.9589      2.1    1997.567       105.4600 2018.503       77.51002 119.3735 3.164844 120.1168 2.309634 -0.7433472     3.917990 0.47 
1 1 1 13  15 1  o 108.6385 1.566720  1649.853       47.55386 24.93501      147.2  1649.701       67.62703 1650.003       66.88180 108.5954 2.228937 108.6070 2.204140 -0.1159668E-01 3.134708 0.09 
1 1 1 13  15 2  o 45.95015 1.423244  295.4041       18.24960 58.08811      -171.0 298.0300       25.76797 292.7614       25.84988 46.11980 2.004566 45.70783 2.029276 0.4119682      2.852411 0.09 
1 1 1 13  15 3  o 114.5290 1.624823  1833.743       51.99149 56.29716      -13.6  1845.116       73.66606 1822.455       73.38885 114.8406 2.295944 114.1328 2.301489 0.7078094      3.250878 0.21 
1 1 1 13  15 4  o 142.5136 1.836864  2839.995       73.13815 27.01613      38.6   2885.113       104.4541 2796.599       102.4412 143.5704 2.604053 141.3519 2.593953 2.218430       3.675552 0.12 
1 1 1 13  15 5  o 140.8393 2.585460  2776.483       101.7355 112.8061      176.3  2776.483       101.7355 0.000000       0.000000 140.8393 2.585460 ?        ?        ?              ?        0.41 
1 1 1 13  15 6  o 129.7136 1.759192  2352.718       63.75430 48.17722      -89.0  2419.372       91.22490 2289.082       89.13577 131.4754 2.483465 127.8851 2.494716 3.590263       3.520115 0.17 
1 1 1 13  15 7  o 81.49348 1.508596  928.4301       34.34841 17.75217      -110.9 911.9868       46.53138 948.1185       50.91619 80.71611 2.065055 82.28791 2.216689 -1.571800      3.029549 0.04 
1 1 1 13  15 8  o 26.75775 2.119402  100.8009       15.71500 30.83637      84.6   110.9681       19.33286 80.99856       26.98075 28.04396 2.493405 23.65347 4.238385 4.390491       4.917415 0.02 
1 1 1 13  15 9  o 83.94850 1.917806  985.8654       44.98092 42.12482      13.2   929.6517       77.81374 1014.076       55.12401 81.32280 3.432503 85.08189 2.321126 -3.759094      4.143634 0.09 
1 1 1 13  15 10 o 79.86486 1.571225  891.9411       35.05944 109.1280      72.8   907.7482       46.92506 871.9683       52.74712 80.51105 2.087878 78.87609 2.396330 1.634964       3.178307 0.21 
1 1 1 13  15 11 o 180.8453 2.208925  4579.153       111.6089 65.04666      -144.3 4596.828       156.4775 4560.849       159.2365 180.9958 3.094371 180.2685 3.161636 0.7273865      4.423921 0.30 
1 1 1 13  15 12 o 54.59266 1.879091  417.6317       28.61837 56.24968      -82.6  465.2078       40.06349 368.0620       40.89427 57.55646 2.497345 51.13552 2.873957 6.420940       3.807409 0.08 
1 1 1 13  15 13 o 132.8293 1.865481  2470.459       69.23021 32.54391      -41.2  2508.670       96.15539 2429.332       99.75648 133.7125 2.573895 131.5486 2.714213 2.163834       3.740573 0.12 
1 1 1 13  15 14 o 75.61456 1.625359  800.4924       34.33725 39.06858      136.7  792.8604       44.25647 812.0350       54.42638 75.16691 2.109448 75.98916 2.567267 -0.8222504     3.322745 0.10 
1 1 1 13  15 15 f 36.66292 1.937099  189.0125       19.77179 62.29506      -156.2 186.9188       23.31080 194.3805       37.32597 36.40926 2.303384 36.87483 3.671759 -0.4655685     4.334443 0.08 
1 1 1 13  15 16 o 58.04604 1.863902  473.1440       30.18861 42.75903      31.7   510.4091       35.58970 377.5516       57.00137 60.24592 2.117687 51.34346 4.005318 8.902462       4.530692 0.09 
1 1 1 13  15 17 o 31.33318 2.675750  139.5673       23.20004 14.10069      -170.0 139.5673       23.20004 0.000000       0.000000 31.33318 2.675750 ?        ?        ?              ?        0.02 
1 1 1 13  15 18 o 49.32444 2.313024  343.9429       31.78643 19.96041      120.8  372.2044       52.67652 327.7593       39.86169 50.84258 3.734386 47.95628 2.989960 2.886292       4.783879 0.04 
1 1 1 13  15 19 f 24.10677 2.486984  83.17789       16.51016 41.46082      -142.5 87.81992       19.79091 72.55315       29.94131 24.66651 2.928863 21.76264 5.025777 2.903870       5.816930 0.04 
1 1 1 13  15 20 o 26.14172 2.370885  97.69749       17.12820 25.24399      -6.2   83.45153       20.81136 127.6065       30.15473 23.91493 3.194560 29.45060 3.749713 -5.535671      4.926009 0.03 
1 1 1 13  15 21 o 41.91167 1.800620  248.4662       21.03554 24.27487      81.7   241.3331       26.57373 260.4370       34.42520 41.13604 2.321589 42.49065 2.917535 -1.354607      3.728510 0.04 
1 1 1 13  15 22 o 17.69332 3.893601  47.90549       18.72424 18.86740      145.2  62.16138       23.21529 21.36977       31.67323 20.06425 4.272408 13.90876 5.501819 6.155496       6.965879 0.01 
1 1 1 13  15 23 f 16.24227 3.942607  40.81208       17.70864 2.391581      -142.1 42.49127       23.43347 38.57634       27.03942 16.39451 4.806079 15.77892 5.246854 0.6155930      7.115326 0.00 
1 1 1 13  15 24 o 9.369233 3.908288  4.665758       17.01442 7.738395      -92.1  9.185753       22.25466 -1.692967      26.39593 10.97390 4.513611 10.53321 4.633743 0.4406958      6.468713 0.00 
1 1 1 13  15 25 o 8.350858 3.680663  -2.599141      16.72791 7.747131      12.7   -13.54373      21.60596 13.77863       26.43024 8.463153 3.907924 12.13851 4.947134 -3.675360      6.304443 0.00 
1 1 1 13  16 0  o 95.29510 1.493353  1269.460       39.75977 53.50118      0.9    1264.333       56.64738 1274.439       55.81937 95.06867 2.132709 95.45032 2.093132 -0.3816452     2.988252 0.18 
1 1 1 13  16 1  f 87.07677 1.448096  1059.905       35.22983 36.69254      25.6   1069.518       50.52137 1050.806       49.15186 87.44134 2.067986 86.67512 2.029713 0.7662201      2.897637 0.11 
1 1 1 13  16 2  o 102.4039 1.745562  1466.308       49.94164 79.43517      8.2    1487.481       84.00457 1454.734       62.10971 103.0118 2.921758 101.9720 2.180057 1.039780       3.645452 0.26 
1 1 1 13  16 3  o 37.33509 1.529823  195.1921       15.92386 30.94773      125.2  193.9150       22.05602 196.5825       23.01400 37.17012 2.132796 37.41922 2.211195 -0.2490959     3.072166 0.04 
1 1 1 13  16 4  o 139.4099 2.116836  2718.923       82.45016 24.44660      158.1  2697.298       99.21765 2767.184       148.2202 138.8081 2.558370 140.3688 3.782875 -1.560730      4.566772 0.10 
1 1 1 13  16 5  o 163.7819 2.316175  3753.989       105.9859 10.14332      44.3   3945.481       186.0500 3661.991       128.9557 167.6152 3.972879 161.6873 2.854658 5.927994       4.892120 0.05 
1 1 1 13  16 6  o 26.52259 2.004325  98.96526       14.74242 10.22626      -32.9  99.62671       19.02371 97.97081       23.32576 26.54813 2.598001 26.23586 3.251775 0.3122768      4.162169 0.01 
1 1 1 13  16 7  o 50.32782 1.721048  354.6347       24.16421 38.21367      151.6  362.2318       29.06732 337.6385       43.47677 50.84079 2.050566 48.96678 3.195389 1.874008       3.796753 0.05 
1 1 1 13  16 8  o 152.3480 2.306397  3249.264       98.17066 11.11186      69.8   3353.468       175.3261 3201.673       118.4865 154.3707 4.068645 151.1506 2.805745 3.220078       4.942275 0.05 
1 1 1 13  16 9  o 86.66251 1.583468  1050.307       38.33993 24.31835      71.3   1035.749       51.27579 1068.767       57.73962 86.02164 2.133506 87.33012 2.368646 -1.308487      3.187841 0.06 
1 1 1 13  16 10 o 162.3869 2.050510  3691.136       93.03014 77.85957      -126.1 3717.812       130.2008 3663.313       132.9720 162.8168 2.862223 161.6004 2.945146 1.216415       4.106849 0.33 
1 1 1 13  16 11 o 123.3808 1.794417  2130.330       61.85600 51.38179      27.7   2097.255       83.85890 2169.801       91.60920 122.3250 2.453710 124.3909 2.635964 -2.065979      3.601250 0.18 
1 1 1 13  16 12 o 95.15885 1.653106  1267.262       43.95019 102.0260      175.2  1309.882       60.18717 1218.575       64.32928 96.67427 2.228344 93.17615 2.473303 3.498123       3.329075 0.28 
1 1 1 13  16 13 o 67.90922 2.142714  647.3011       40.60317 52.20308      41.1   658.4714       48.86209 622.3777       72.98657 68.42406 2.560467 66.20616 3.963939 2.217896       4.718984 0.12 
1 1 1 13  16 14 o 52.85554 1.675198  391.7566       24.70693 22.22624      -49.0  402.2927       31.09321 373.7084       40.69514 53.50708 2.083889 51.43712 2.842807 2.069958       3.524790 0.04 
1 1 1 13  16 15 o 54.13402 1.712662  411.2184       25.87057 10.07879      49.0   471.6935       33.05268 315.5761       41.56649 57.92807 2.045451 47.14305 3.174344 10.78502       3.776285 0.02 
1 1 1 13  16 16 o 94.03945 1.685151  1240.390       44.27512 11.87709      -91.7  1296.609       60.05531 1173.449       65.53143 95.99873 2.239108 91.18615 2.574809 4.812584       3.412220 0.05 
1 1 1 13  16 17 o 86.02164 1.927257  1040.499       46.31889 57.02067      -128.8 1148.793       55.79406 800.3636       83.08299 90.29401 2.211659 74.54420 4.003906 15.74981       4.574134 0.20 
1 1 1 13  16 18 o 60.61001 1.814716  517.3329       30.69548 44.29730      -7.2   553.6993       36.39811 427.7773       57.11830 62.62683 2.083111 54.37252 3.783580 8.254314       4.319124 0.12 
1 1 1 13  16 19 o 23.32866 2.674355  78.43379       17.11613 23.26843      111.4  77.93596       19.10669 80.45650       38.51340 23.15588 3.025641 22.52204 6.009350 0.6338425      6.728060 0.02 
1 1 1 13  16 20 o 41.73087 1.779615  246.1250       20.70123 10.22280      -160.6 287.1750       26.61460 183.2523       32.93784 44.97464 2.124077 35.45173 3.365741 9.522903       3.979940 0.02 
1 1 1 13  16 21 o 31.03854 2.697550  139.1896       23.16068 8.516273      69.0   167.5397       27.35901 67.48950       43.50939 33.98498 2.909353 20.26887 6.652200 13.71611       7.260585 0.01 
1 1 1 13  16 22 o 11.30554 3.819785  18.10980       14.32518 10.11119      104.6  13.71179       20.31708 22.45776       20.20115 11.33851 4.430140 12.72479 4.523077 -1.386281      6.331222 0.00 
1 1 1 13  16 23 o 20.24319 3.364195  61.67458       18.35946 15.91148      174.4  74.89922       24.29752 44.07634       28.02880 22.00422 4.103160 16.58685 5.331475 5.417368       6.727596 0.01 
1 1 1 13  16 24 o 12.53584 4.194262  23.36789       17.27397 20.05176      -102.9 26.83157       22.36751 18.24928       27.19098 13.50759 4.763379 12.76157 5.081646 0.7460203      6.965121 0.01 
1 1 1 13  17 0  o 171.2822 2.058546  4104.279       98.51076 39.77710      -15.9  4100.134       139.4824 4108.404       139.1487 171.0703 2.918327 171.2444 2.908385 -0.1741180     4.120114 0.24 
1 1 1 13  17 1  o 116.4059 1.640077  1894.668       53.33962 13.25383      97.0   1902.338       75.74871 1887.125       75.12242 116.5867 2.325495 116.1205 2.315527 0.4662094      3.281705 0.05 
1 1 1 13  17 2  o 102.0708 1.544448  1456.614       44.04391 24.22083      4.2    1427.530       61.60599 1487.023       62.99213 101.0049 2.183081 103.0878 2.187098 -2.082916      3.090185 0.08 
1 1 1 13  17 3  o 161.3047 2.807993  3644.943       126.5476 12.99261      -109.7 3767.878       178.7895 3521.524       179.1418 163.7883 3.907046 158.2595 4.054843 5.528778       5.630876 0.07 
1 1 1 13  17 4  o 47.98804 1.489019  322.2673       19.93968 24.97164      -146.4 312.3933       27.30261 333.5535       29.18984 47.20644 2.075175 48.77620 2.147230 -1.569756      2.986125 0.04 
1 1 1 13  17 5  o 54.44555 2.197441  415.5330       33.35779 95.23120      93.4   0.000000       0.000000 415.5330       33.35779 ?        ?        54.44555 2.197441 ?              ?        0.16 
1 1 1 13  17 6  o 139.6538 1.851964  2728.253       72.25974 52.54309      148.1  2777.273       102.3938 2679.621       101.9888 140.8084 2.602761 138.3054 2.639383 2.502975       3.706846 0.22 
1 1 1 13  17 7  o 13.70214 4.790942  23.52937       22.59426 26.39557      -143.0 -35.65447      39.79812 51.67702       27.44619 11.24666 5.231358 18.81716 5.095986 -7.570498      7.303163 0.01 
1 1 1 13  17 8  o 110.3836 1.889015  1704.919       58.25736 38.45119      42.5   1723.046       71.62288 1669.477       100.1470 110.9236 2.311090 108.9991 3.292324 1.924515       4.022503 0.12 
1 1 1 13  17 9  o 76.81460 2.075940  826.6636       44.51137 68.60735      -147.9 826.6636       44.51137 0.000000       0.000000 76.81460 2.075940 ?        ?        ?              ?        0.15 
1 1 1 13  17 10 o 193.0228 2.315162  5220.723       124.8536 71.51662      -61.5  5203.139       173.9755 5239.397       179.2833 192.4165 3.236197 193.0542 3.323915 -0.6376190     4.639114 0.39 
1 1 1 13  17 11 o 50.79122 1.660458  361.4335       23.53115 70.07192      35.7   346.4087       29.48367 387.7966       39.05490 49.67575 2.129290 52.49442 2.671666 -2.818665      3.416383 0.11 
1 1 1 13  17 12 o 26.30815 2.422892  97.96436       17.60892 30.71270      -155.5 97.72010       18.75427 99.78287       51.17184 26.25047 2.590872 25.77390 6.949025 0.4765720      7.416304 0.03 
1 1 1 13  17 13 f 50.21852 1.668254  353.6771       23.37404 14.77076      -48.3  361.5366       28.97522 339.0327       39.55173 50.72413 2.048782 48.97136 2.903800 1.752769       3.553810 0.03 
1 1 1 13  17 14 o 125.1074 1.829564  2195.229       63.95015 25.85690      -6.5   2191.466       87.25504 2199.598       93.99943 124.7838 2.502773 124.9420 2.692810 -0.1582108     3.676289 0.13 
1 1 1 13  17 15 o 84.03146 1.855916  991.2277       43.57235 31.58805      -166.4 981.7870       63.94183 999.4120       59.53512 83.34566 2.749706 84.16444 2.534714 -0.8187790     3.739740 0.11 
1 1 1 13  17 16 o 82.03606 1.660360  944.5545       38.05554 10.38541      -128.9 1034.190       52.01736 841.3309       55.82106 85.67010 2.175001 77.12222 2.594337 8.547890       3.385442 0.04 
1 1 1 13  17 17 o 31.51666 2.017707  140.5002       17.67348 26.13747      122.1  148.8523       20.63562 117.5106       34.23622 32.38581 2.295491 28.10246 4.513196 4.283352       5.063420 0.04 
1 1 1 13  17 18 o 12.83228 3.563962  24.49054       13.23205 47.21468      23.9   24.36626       14.83694 24.97358       29.25072 12.85975 3.838310 14.34346 5.386786 -1.483704      6.614385 0.03 
1 1 1 13  17 19 o 8.759393 3.543611  5.344320       13.44427 16.08587      125.8  9.386157       14.28554 -25.97219      39.76435 9.658689 3.731170 11.37296 5.269100 -1.714272      6.456396 0.01 
1 1 1 13  17 20 o 12.19108 4.187332  20.75866       17.22551 9.239114      -108.3 20.75866       17.22551 0.000000       0.000000 12.19108 4.187332 ?        ?        ?              ?        0.01 
1 1 1 13  17 21 o 20.35530 4.632764  65.24335       25.75271 34.34570      -26.5  0.000000       0.000000 65.24335       25.75271 ?        ?        20.35530 4.632764 ?              ?        0.03 
1 1 1 13  17 22 o 23.68227 3.036517  82.92315       19.62968 22.99761      105.1  103.3349       24.83564 48.94612       32.04258 26.26832 3.468706 17.36709 5.709172 8.901228       6.680312 0.03 
1 1 1 13  17 23 o 8.763211 3.735109  1.950295       16.08886 15.78201      -80.8  14.56161       20.08010 -20.66317      26.88866 11.33068 4.410768 9.076191 4.247526 2.254493       6.123426 0.01 
1 1 1 13  17 24 o 15.29535 4.055271  36.91056       17.60877 18.92024      -173.8 43.56071       22.39618 26.14407       28.49677 16.42074 4.664022 13.84887 5.290217 2.571873       7.052624 0.01 
1 1 1 13  18 0  f 39.38285 1.472876  217.1536       16.17776 39.91280      178.9  196.3692       22.68433 238.6664       23.07837 37.39487 2.180678 41.25277 2.008391 -3.857899      2.964623 0.06 
1 1 1 13  18 1  o 39.87058 1.837673  222.8318       20.41559 42.76821      -14.0  210.7146       23.29436 262.9684       42.39546 38.74275 2.160594 43.13740 3.549027 -4.394653      4.154969 0.06 
1 1 1 13  18 2  o 56.93861 1.416424  453.2532       22.53258 82.46107      -64.0  457.9712       32.02243 448.6263       31.71160 57.17613 2.007720 56.58897 2.008931 0.5871620      2.840202 0.16 
1 1 1 13  18 3  o 57.85284 1.432287  467.9410       23.15078 51.38415      157.1  466.8713       32.50830 469.0419       32.97704 57.72792 2.018675 57.86011 2.043167 -0.1321869     2.872208 0.10 
1 1 1 13  18 4  o 64.36081 1.608678  579.2927       28.92686 75.47525      45.5   537.0132       44.55317 610.1038       38.03357 61.86092 2.583499 65.99477 2.065293 -4.133850      3.307553 0.16 
1 1 1 13  18 5  o 71.36116 1.666470  712.2629       33.22540 40.14194      129.1  669.9297       50.84843 743.8042       43.89117 69.09396 2.638916 72.86193 2.158463 -3.767967      3.409229 0.09 
1 1 1 13  18 6  o 60.04049 1.539557  504.4775       25.80431 79.48739      -142.7 510.4049       34.76593 497.2065       38.50553 60.34979 2.064940 59.53852 2.319240 0.8112679      3.105294 0.15 
1 1 1 13  18 7  o 135.0059 1.829024  2550.377       68.98950 69.44501      23.4   2630.232       98.06409 2472.125       97.07521 136.9943 2.562103 132.8039 2.616296 4.190475       3.661881 0.27 
1 1 1 13  18 8  o 59.22541 1.581625  491.0175       26.14770 67.04566      -159.0 482.5412       34.26575 502.8341       40.45768 58.66569 2.093931 59.85151 2.424459 -1.185822      3.203521 0.12 
1 1 1 13  18 9  o 42.29958 1.769565  250.8629       20.86667 57.40736      -76.7  268.4321       26.44860 221.8979       33.95966 43.71923 2.172108 39.62154 3.092231 4.097683       3.778882 0.08 
1 1 1 13  18 10 o 70.20915 1.743229  690.0886       34.19471 44.49269      92.1   697.8674       41.03464 672.4124       61.85715 70.54063 2.084381 69.05266 3.215086 1.487976       3.831634 0.10 
1 1 1 13  18 11 o 33.37537 2.183548  156.9017       20.24922 9.645875      113.0  166.4959       22.04324 105.0537       51.24338 34.36860 2.309034 26.40897 6.877991 7.959629       7.255233 0.01 
1 1 1 13  18 12 o 7.199024 3.161560  -3.095593      12.23974 36.84906      96.8   1.492959       13.57658 -23.01352      28.28621 8.278704 3.474886 9.600482 4.446558 -1.321778      5.643289 0.01 
1 1 1 13  18 13 o 25.60161 2.255147  92.82986       15.96598 55.75022      -58.2  101.2869       18.80277 70.97270       30.22802 26.70232 2.551342 21.78488 5.063003 4.917440       5.669510 0.06 
1 1 1 13  18 14 f 55.21524 2.205815  429.5052       33.95971 19.04004      -171.1 517.9161       60.33980 388.5181       41.08420 60.23446 3.601938 52.36891 2.818340 7.865547       4.573510 0.05 
1 1 1 13  18 15 f 16.64945 3.025723  40.48759       13.55645 14.69380      71.3   41.16891       15.27387 37.95877       29.42601 16.71835 3.386200 16.40685 5.473964 0.3114986      6.436663 0.01 
1 1 1 13  18 16 o 66.66894 1.847060  625.7682       34.37135 23.89275      -43.4  643.3846       48.22950 607.5870       48.99644 67.35931 2.567439 65.40958 2.686816 1.949730       3.716278 0.07 
1 1 1 13  18 17 o 22.78894 2.435195  74.43712       15.26486 42.80728      88.0   82.95302       17.37965 45.69370       31.92971 24.02182 2.632624 17.48532 5.696186 6.536495       6.275129 0.05 
1 1 1 13  18 18 o 40.06116 1.830021  226.9271       20.42875 54.46239      -117.7 245.8777       24.12896 178.9586       38.38894 41.63137 2.081068 34.75099 4.028465 6.880375       4.534245 0.11 
1 1 1 13  18 19 o 23.20175 2.341480  77.38525       14.97082 22.96848      -4.5   89.06683       17.81063 49.26130       27.63544 24.82769 2.606444 17.70949 5.226644 7.118208       5.840493 0.03 
1 1 1 13  18 20 o 12.80109 4.033006  24.47746       16.10486 22.96498      175.2  31.33851       18.26928 0.5591660      34.11076 14.29192 4.257624 12.12398 5.302395 2.167944       6.800203 0.01 
1 1 1 13  18 21 o 37.99002 2.362272  207.6109       24.94916 10.10231      38.8   262.2046       33.05950 135.3801       38.02650 42.46819 2.801916 29.32222 4.808224 13.14596       5.565047 0.02 
1 1 1 13  18 22 o 14.18567 4.053083  31.42823       16.86372 8.187927      -103.6 35.67357       21.37256 24.42532       27.44984 15.01986 4.632817 13.58254 5.191234 1.437324       6.957866 0.01 
1 1 1 13  18 23 o 8.813878 3.737490  2.775111       15.96756 10.64281      136.4  -9.611621      19.41283 28.68399       28.07597 8.250280 3.770568 14.12205 5.282917 -5.871765      6.490485 0.00 
1 1 1 13  19 0  o 25.45307 2.567210  91.68224       18.00709 77.82069      -90.5  91.68224       18.00709 0.000000       0.000000 25.45307 2.567210 ?        ?        ?              ?        0.07 
1 1 1 13  19 1  o 152.2267 1.909960  3242.483       81.23181 55.81790      37.7   3169.265       112.9037 3321.058       116.9620 150.3771 2.687297 153.9301 2.719633 -3.553009      3.823345 0.30 
1 1 1 13  19 2  o 125.8590 1.721719  2215.865       60.54205 17.55256      -122.9 2205.232       85.48666 2226.563       85.75275 125.4704 2.438632 126.0763 2.434465 -0.6059570     3.445802 0.08 
1 1 1 13  19 3  o 58.01549 1.471994  470.9734       23.84020 15.97295      104.2  481.9854       33.86567 460.1551       33.56659 58.64271 2.070220 57.29480 2.100472 1.347908       2.949202 0.03 
1 1 1 13  19 4  o 64.09696 1.832012  575.3538       32.77411 17.13043      44.0   551.5272       62.32089 584.4625       38.53280 62.53340 3.582049 64.57385 2.138763 -2.040455      4.171976 0.04 
1 1 1 13  19 5  o 95.48323 2.255518  1276.991       60.17060 52.26661      47.9   0.000000       0.000000 1276.991       60.17060 ?        ?        95.48323 2.255518 ?              ?        0.16 
1 1 1 13  19 6  o 160.1339 2.755920  3596.979       123.2994 29.92659      53.0   3597.913       172.5041 3596.003       176.3012 159.8379 3.862857 159.7663 3.949656 0.7165527E-01  5.524622 0.16 
1 1 1 13  19 7  o 51.78371 1.618352  375.5530       23.38533 29.40533      -80.1  394.2886       31.01334 350.8612       35.60346 53.01600 2.097921 49.95319 2.559579 3.062813       3.309489 0.05 
1 1 1 13  19 8  o 40.92696 1.741590  234.8854       19.86883 42.14071      -58.0  216.9322       25.20741 264.3373       32.28595 39.27027 2.307661 43.31476 2.681024 -4.044487      3.537399 0.06 
1 1 1 13  19 9  o 35.12151 1.864626  173.2593       18.23125 53.81394      70.3   166.7783       22.60870 185.3088       30.82756 34.39827 2.366920 36.16187 3.080549 -1.763599      3.884854 0.07 
1 1 1 13  19 10 o 61.59316 1.618525  531.5909       27.82826 58.04932      -153.2 616.9731       37.40723 425.7785       41.64285 66.30359 2.021694 54.95716 2.720554 11.34643       3.389493 0.14 
1 1 1 13  19 11 o 62.23629 1.747882  543.3201       30.36242 7.682388      -33.3  536.9594       36.20309 558.4021       55.74759 61.81441 2.099306 62.79788 3.187817 -0.9834709     3.816970 0.02 
1 1 1 13  19 12 o 66.82981 1.594049  625.9275       29.76342 27.91532      148.2  672.3455       39.42019 564.3792       45.39248 69.16239 2.042273 63.24434 2.574305 5.918049       3.286020 0.08 
1 1 1 13  19 13 o 50.23177 2.201844  355.6476       30.82617 32.03036      -102.1 348.3329       52.18425 359.5680       38.20424 49.27370 3.820476 50.39028 2.723775 -1.116585      4.692013 0.07 
1 1 1 13  19 14 o 22.62401 2.402731  72.99789       14.95551 38.99092      55.7   87.69598       17.52692 33.63902       28.68114 24.78704 2.568031 15.69430 5.402714 9.092747       5.981981 0.04 
1 1 1 13  19 15 o 50.27354 1.679653  355.5416       23.55915 27.27397      150.4  361.7271       29.29463 344.2165       39.63918 50.61713 2.075880 49.12764 2.900850 1.489491       3.567101 0.07 
1 1 1 13  19 16 o 42.11502 2.104139  251.1566       24.67997 13.13588      -123.7 251.1566       24.67997 0.000000       0.000000 42.11502 2.104139 ?        ?        ?              ?        0.03 
1 1 1 13  19 17 o 23.79316 2.541513  81.50356       16.63356 35.81873      6.5    81.35407       19.12029 81.96873       33.72907 23.64888 2.958372 22.82569 5.377895 0.8231869      6.137892 0.05 
1 1 1 13  19 18 o 7.023801 3.115445  -3.552911      12.16950 12.99436      -74.2  -2.987422      12.77234 -9.122732      40.08475 7.287083 3.213813 12.42486 5.572769 -5.137778      6.433067 0.00 
1 1 1 13  19 19 o 15.21567 3.564507  35.29570       14.88601 15.74182      128.6  36.36107       18.02791 33.01282       26.38990 15.33100 4.120737 14.93395 5.180467 0.3970480      6.619494 0.01 
1 1 1 13  19 21 o 30.01038 2.518669  130.8694       20.92337 22.79059      -110.8 172.6769       27.42894 72.68394       32.35858 34.29934 2.889118 20.81590 5.487198 13.48344       6.201318 0.04 
1 1 1 13  19 22 o 19.01353 5.410882  61.01555       30.11418 24.72757      9.3    0.000000       0.000000 61.01555       30.11418 ?        ?        19.01353 5.410882 ?              ?        0.02 
1 1 1 13  19 23 o 10.48081 3.987030  13.40837       16.14362 9.502257      97.9   28.32115       20.03244 -14.21786      27.26563 13.52061 4.516627 9.522953 4.394702 3.997662       6.301851 0.00 
1 1 1 13  20 0  o 22.89015 1.956104  73.87349       12.39005 33.80804      91.1   62.00166       17.85591 84.89745       17.20648 20.77803 3.176597 24.47896 2.553367 -3.700930      4.075592 0.03 
1 1 1 13  20 1  o 85.97988 1.663790  1034.235       39.96741 63.37731      -81.9  1034.079       50.49768 1034.495       65.39089 85.93531 2.103240 85.84019 2.730036 0.9511566E-01  3.446261 0.20 
1 1 1 13  20 2  o 17.31486 2.480656  42.86927       11.65803 46.13260      -175.6 30.99942       16.50699 54.68164       16.46697 14.59342 3.951999 19.49169 3.129704 -4.898274      5.041165 0.03 
1 1 1 13  20 3  o 64.17840 2.112655  577.4626       37.82997 24.36248      -52.8  0.000000       0.000000 577.4626       37.82997 ?        ?        64.17840 2.112655 ?              ?        0.06 
1 1 1 13  20 4  o 97.78014 1.570435  1337.523       42.90239 39.24649      -53.5  1380.577       61.15870 1295.810       60.19898 99.27273 2.205045 96.17245 2.240411 3.100273       3.143511 0.14 
1 1 1 13  20 5  o 131.9801 1.800023  2438.193       66.37390 43.04648      95.9   2493.945       94.40785 2383.702       93.33509 133.3495 2.533996 130.3630 2.562594 2.986481       3.603890 0.20 
1 1 1 13  20 6  o 76.40299 1.551924  816.7816       33.12772 30.32268      -73.6  826.1805       45.18566 805.8583       48.71218 76.75999 2.108951 75.78195 2.303379 0.9780426      3.123016 0.09 
1 1 1 13  20 7  o 42.16814 1.699814  249.3355       19.98507 27.39153      -155.9 250.9798       26.04840 246.9825       31.15976 42.25214 2.214318 41.85167 2.678901 0.4004631      3.475589 0.04 
1 1 1 13  20 8  o 14.01008 4.053810  28.39709       16.76895 74.08955      99.9   29.40969       17.98775 21.67532       46.34454 14.28710 4.216795 16.57585 6.623016 -2.288749      7.851478 0.04 
1 1 1 13  20 9  o 77.22980 1.581106  835.2816       34.11589 9.408053      155.9  902.5074       46.87131 759.5394       49.75175 80.17530 2.094246 73.48189 2.426685 6.693413       3.205412 0.03 
1 1 1 13  20 10 o 51.55294 1.648527  372.8333       23.71383 33.61306      -112.5 383.5047       30.41516 356.2894       37.87011 52.22047 2.088891 50.21452 2.709366 2.005943       3.421130 0.08 
1 1 1 13  20 11 o 44.74901 1.682387  281.1991       20.99646 33.24971      -52.2  289.0038       26.41984 267.8193       34.59216 45.30268 2.093007 43.45350 2.865316 1.849178       3.548340 0.07 
1 1 1 13  20 12 o 68.44960 2.057263  659.3691       39.29872 40.59355      -3.2   647.0131       66.77769 665.9156       48.60715 67.31195 3.563514 68.65747 2.538340 -1.345520      4.375135 0.14 
1 1 1 13  20 13 o 24.18836 2.422384  83.38972       16.15040 31.49943      -159.5 88.50407       18.05439 62.90618       36.13185 24.88180 2.637213 20.34051 5.969211 4.541283       6.525823 0.04 
1 1 1 13  20 14 o 44.69722 1.712925  281.2553       21.35133 10.48106      -87.8  293.4758       26.34229 257.8512       36.45496 45.57835 2.074071 42.42118 3.097176 3.157166       3.727502 0.02 
1 1 1 13  20 15 o 67.02671 1.626674  631.8592       30.46206 5.915149      -23.7  683.6774       39.61892 556.9295       47.64182 69.55733 2.040886 62.48626 2.735563 7.071068       3.412993 0.02 
1 1 1 13  20 16 o 38.59366 1.996772  211.2050       21.45735 16.27497      161.9  245.9834       23.81077 60.90097       49.49981 41.64055 2.052991 19.89563 7.079381 21.74492       7.371052 0.03 
1 1 1 13  20 17 o 37.55516 1.853374  199.9022       19.38652 4.545387      -85.1  243.1700       23.73256 113.1259       33.60956 41.36124 2.060201 27.16239 4.592298 14.19885       5.033252 0.01 
1 1 1 13  20 18 o 12.09811 3.676674  21.87489       13.52485 31.48771      170.0  31.27745       14.34353 -53.51036      40.61404 14.31240 3.592869 9.963202 4.814120 4.349195       6.007034 0.02 
1 1 1 13  20 19 o 18.12290 4.764593  52.72149       24.43919 20.08618      11.3   0.000000       0.000000 52.72149       24.43919 ?        ?        18.12290 4.764593 ?              ?        0.02 
1 1 1 13  20 20 o 28.82002 2.187601  119.6293       17.48305 12.95980      134.3  168.4946       26.33575 81.12598       23.37731 33.92182 2.803809 23.00820 3.766879 10.91362       4.695820 0.02 
1 1 1 13  20 21 o 9.421651 3.768016  8.233036       15.01495 19.20156      -84.4  0.2721351      17.83654 27.59545       27.81694 8.909790 3.866264 13.92911 5.248390 -5.019319      6.518712 0.01 
1 1 1 13  20 22 o 16.27413 3.900884  41.95755       17.50570 10.56895      83.6   68.15791       22.01180 -3.131941      28.87617 20.84174 3.924111 10.65620 4.758265 10.18554       6.167636 0.01 
1 1 1 13  21 0  o 75.21400 1.459961  791.3456       30.67968 61.00701      -166.5 830.8998       44.47258 755.4288       42.37838 76.99072 2.069365 73.40845 2.068334 3.582268       2.925795 0.18 
1 1 1 13  21 1  o 41.86079 1.928165  245.8870       22.49025 32.87074      -104.9 252.0830       49.19855 244.2502       25.28703 42.03252 4.247666 41.69522 2.178259 0.3372993      4.773623 0.05 
1 1 1 13  21 2  o 53.08448 1.492633  394.5309       22.11566 11.71546      160.8  402.2992       31.70509 387.1690       30.86440 53.54461 2.123560 52.52828 2.107348 1.016331       2.991726 0.02 
1 1 1 13  21 3  o 104.2553 1.798023  1521.693       52.37262 16.68023      163.3  1541.673       66.05236 1487.863       85.94724 104.8721 2.254331 102.8483 2.994241 2.023834       3.747998 0.07 
1 1 1 13  21 4  o 57.04329 1.523794  455.6444       24.26344 70.56982      -24.4  487.7959       33.89317 421.8463       34.75025 58.96594 2.060478 54.80340 2.274493 4.162540       3.069021 0.16 
1 1 1 13  21 5  o 85.21758 1.714432  1016.779       40.81880 48.65929      -20.0  1027.671       51.13044 997.6378       67.78004 85.61894 2.137464 84.18816 2.885909 1.430786       3.591270 0.16 
1 1 1 13  21 6  o 82.32793 1.552899  948.7913       35.71915 15.61003      144.9  958.7387       48.97250 937.4844       52.21201 82.65762 2.122355 81.70559 2.289477 0.9520340      3.121873 0.05 
1 1 1 13  21 7  o 45.58967 1.961234  291.9656       24.92239 50.33237      112.1  310.1563       27.69960 214.6525       57.10515 46.96997 2.116212 38.28641 5.495853 8.683567       5.889206 0.10 
1 1 1 13  21 8  o 42.30645 1.725820  251.2841       20.35637 10.60402      -137.5 258.9730       26.28102 239.7530       32.18431 42.88376 2.200866 41.15039 2.816343 1.733372       3.574297 0.02 
1 1 1 13  21 9  o 19.19504 3.051636  53.32805       15.81842 45.00324      -62.3  64.24298       19.97589 34.97518       25.90286 21.00407 3.529040 15.76714 5.130093 5.236928       6.226715 0.04 
1 1 1 13  21 10 o 39.77916 1.768978  222.4988       19.61106 39.41792      119.1  234.8060       24.78789 201.9057       32.06433 40.79856 2.182566 37.63675 3.076104 3.161816       3.771739 0.08 
1 1 1 13  21 11 o 40.74441 1.805167  233.6073       20.49825 36.48143      -41.3  263.2662       26.14919 186.3314       33.01420 43.18989 2.174023 36.05229 3.314682 7.137600       3.964025 0.08 
1 1 1 13  21 12 o 36.78192 1.848108  190.6954       18.93123 4.549925      137.1  210.3692       23.41780 153.5857       32.16222 38.57142 2.181948 32.57676 3.593311 5.994663       4.203900 0.01 
1 1 1 13  21 13 o 47.46641 1.674578  317.1229       22.17286 23.84451      110.8  343.7731       28.10719 273.2115       36.07909 49.33373 2.043639 43.69458 2.973116 5.639153       3.607753 0.06 
1 1 1 13  21 14 o 12.39594 3.529772  22.76295       12.81145 24.21202      5.4    23.15488       13.67116 19.93748       36.70678 12.52310 3.670857 14.64104 5.879138 -2.117939      6.931049 0.02 
1 1 1 13  21 15 o 26.42535 2.337780  99.99157       17.08192 16.95904      88.4   101.5093       18.25805 89.33670       48.37604 26.58442 2.487066 23.19345 6.932733 3.390970       7.365344 0.03 
1 1 1 13  21 16 o 25.12839 2.208894  90.43134       15.35014 8.300407      131.6  102.0437       17.84452 57.38561       30.10248 26.63998 2.424027 18.97128 5.413435 7.668701       5.931374 0.01 
1 1 1 13  21 17 o 13.74419 3.335213  28.67674       12.67556 36.79298      -110.4 37.40660       14.36186 -2.087184      26.96049 15.71531 3.371969 10.66566 4.687835 5.049650       5.774597 0.03 
1 1 1 13  21 18 o 12.76550 4.971671  19.44083       25.52146 23.58524      2.1    0.000000       0.000000 19.44083       25.52146 ?        ?        12.76550 4.971671 ?              ?        0.02 
1 1 1 13  21 19 o 32.93723 2.093223  155.7340       19.16286 12.79450      83.5   254.9476       29.00991 78.92991       25.52425 41.95528 2.485995 22.42878 4.228241 19.52649       4.904916 0.03 
1 1 1 13  21 20 o 42.39145 2.100552  258.3017       24.80092 10.07102      -84.6  305.7462       32.49638 192.1178       38.38118 45.83085 2.547880 35.29302 3.960671 10.53783       4.709417 0.03 
1 1 1 13  21 21 o 13.10547 3.917028  27.00568       15.44358 15.39486      -173.8 28.83677       18.08595 22.07636       29.67419 13.50816 4.276219 13.26759 5.300152 0.2405710      6.810115 0.01 
1 1 1 13  21 22 o 9.360701 3.951384  4.550863       17.71383 14.45083      -82.5  4.550863       17.71383 0.000000       0.000000 9.360701 3.951384 ?        ?        ?              ?        0.01 
1 1 1 13  22 0  o 56.57334 1.831537  448.7069       28.91117 28.58226      145.6  433.6974       62.40731 452.8084       32.62304 55.22715 4.073229 56.80486 2.058956 -1.577713      4.564044 0.07 
1 1 1 13  22 1  o 89.81057 1.525345  1128.830       38.27422 31.74531      -104.4 1135.093       54.33534 1122.662       53.92286 89.97667 2.161433 89.48335 2.156850 0.4933243      3.053488 0.13 
1 1 1 13  22 2  o 58.40324 1.599000  477.8388       26.06677 33.40134      47.5   465.3988       40.91300 486.3391       33.81962 57.51130 2.552588 58.86644 2.059490 -1.355137      3.279818 0.09 
1 1 1 13  22 3  o 62.90030 1.478876  553.7316       25.98934 23.75421      144.3  551.6223       36.26702 555.9584       37.26213 62.68991 2.073487 62.92898 2.122404 -0.2390671     2.967144 0.06 
1 1 1 13  22 4  o 38.64133 1.721180  209.5679       18.53523 28.99197      -100.0 206.0336       23.95237 214.8435       29.26378 38.24945 2.251320 38.99362 2.702851 -0.7441635     3.517648 0.05 
1 1 1 13  22 5  o 26.06508 2.031432  95.87720       14.67680 13.44370      134.3  91.70770       19.04591 101.9730       23.02901 25.38301 2.728426 26.70457 3.146947 -1.321560      4.165043 0.02 
1 1 1 13  22 6  o 97.53099 1.902238  1334.307       51.83444 25.26003      72.1   1406.750       62.04087 1166.839       94.32882 100.0694 2.219043 90.60210 3.734455 9.467300       4.343997 0.12 
1 1 1 13  22 7  o 39.97049 1.691522  224.4104       18.84713 22.24725      -8.5   230.5108       24.65294 215.8304       29.23730 40.43707 2.190294 39.03157 2.697680 1.405502       3.474890 0.05 
1 1 1 13  22 8  f 74.83968 1.556174  785.1799       32.53875 45.90796      -15.6  851.7988       45.03163 712.3952       47.06947 77.81734 2.073087 71.08304 2.373405 6.734306       3.151308 0.18 
1 1 1 13  22 9  o 41.98142 2.255604  248.9337       26.35927 14.55570      -174.9 248.8365       46.91726 248.9785       31.86348 41.45661 4.104501 41.87700 2.738393 -0.4203911     4.934139 0.03 
1 1 1 13  22 10 o 25.23519 2.235009  90.44841       15.59507 43.23782      99.5   100.2379       19.30381 72.05361       26.46129 26.49317 2.643182 21.95197 4.466616 4.541199       5.190094 0.06 
1 1 1 13  22 11 o 29.44167 2.188265  122.9406       17.87132 37.38254      -108.6 126.2898       22.82537 117.6351       28.72864 29.70673 2.782506 28.39861 3.709400 1.308115       4.637023 0.06 
1 1 1 13  22 12 o 36.66019 1.832307  189.7387       18.70790 28.24195      -173.1 192.1907       23.01762 184.9664       32.11146 36.79965 2.249499 35.79661 3.246008 1.003040       3.949280 0.06 
1 1 1 13  22 13 o 45.28116 1.713207  289.2116       21.63486 10.95032      81.7   318.1108       27.02907 237.6815       36.09259 47.39703 2.045941 40.54417 3.212481 6.852859       3.808663 0.03 
1 1 1 13  22 14 o 20.19915 2.774100  59.47123       15.24238 3.202572      -129.2 62.27510       16.08825 34.89058       47.63494 20.64995 2.865680 17.01791 6.742277 3.632040       7.326010 0.00 
1 1 1 13  22 15 o 30.65380 2.002542  133.8256       17.05661 17.54532      -107.1 149.8193       20.12151 92.99081       32.15149 32.36563 2.238982 24.36069 4.893947 8.004942       5.381798 0.03 
1 1 1 13  22 16 o 18.78233 2.824124  52.00477       14.36155 15.44286      135.0  60.11670       15.45492 0.6827249      38.87376 20.22456 2.811000 12.79230 5.625584 7.432259       6.288793 0.02 
1 1 1 13  22 17 o 11.19499 4.415374  13.29764       20.34500 39.68979      -10.9  42.07113       31.86037 -6.513762      26.43699 16.30695 5.690001 10.07931 4.522840 6.227640       7.268576 0.03 
1 1 1 13  22 18 o 18.69057 2.859264  52.04269       14.45703 23.12306      129.3  56.12667       19.04065 46.48340       22.21516 19.05198 3.710574 16.95449 4.581801 2.097490       5.895868 0.03 
1 1 1 13  22 19 o 16.98066 3.384102  44.41658       15.49109 14.46863      -110.3 59.01035       18.15162 5.289925       29.72130 19.60983 3.438366 11.54137 4.999569 8.068460       6.067788 0.02 
1 1 1 13  22 20 o 22.56712 2.779127  75.74857       17.15278 11.58307      53.0   95.23774       20.97138 36.36107       29.81326 25.19464 3.040678 15.06244 5.476974 10.13220       6.264421 0.01 
1 1 1 13  22 21 f 31.78478 2.371353  147.4453       20.90669 8.761792      144.4  168.1127       25.82778 108.1665       35.60598 33.69499 2.767918 25.21451 5.226120 8.480478       5.913856 0.02 
1 1 1 13  23 0  o 25.06832 1.461256  88.26665       10.19002 16.51522      -146.4 110.5682       22.09272 82.24008       11.48462 27.87685 2.877898 24.16886 1.711863 3.707993       3.348548 0.02 
1 1 1 13  23 1  o 47.64174 1.661963  318.3380       22.08789 7.253770      139.6  302.4996       35.01770 328.8033       28.46468 46.28358 2.719998 48.36096 2.111781 -2.077381      3.443546 0.02 
1 1 1 13  23 2  o 85.95124 1.519511  1034.547       36.48941 39.20862      43.3   1121.737       53.72119 959.8664       49.71857 89.39002 2.151026 82.66094 2.154656 6.729080       3.044578 0.16 
1 1 1 13  23 3  o 96.94686 1.576155  1316.689       42.69170 28.88760      152.4  1337.129       60.18462 1295.987       60.56757 97.56327 2.207946 96.03856 2.257271 1.524712       3.157577 0.14 
1 1 1 13  23 4  o 71.78139 2.057270  724.1636       41.21599 53.31536      -109.9 724.1636       41.21599 0.000000       0.000000 71.78139 2.057270 ?        ?        ?              ?        0.20 
1 1 1 13  23 5  o 60.38059 1.515998  511.2430       25.55426 31.53897      -21.2  518.6860       35.12774 502.8765       37.24334 60.71885 2.073737 59.75110 2.234899 0.9677467      3.048796 0.11 
1 1 1 13  23 6  o 63.39648 1.631242  564.0950       28.86911 16.29537      -69.9  574.0233       36.27496 546.9438       47.67772 63.86928 2.035443 62.15557 2.752346 1.713703       3.423220 0.06 
1 1 1 13  23 7  o 50.16675 1.584742  353.3937       22.18402 30.48459      -48.5  356.0206       29.18651 349.8000       34.13807 50.25909 2.083047 49.72922 2.464745 0.5298653      3.227081 0.09 
1 1 1 13  23 8  o 13.79874 4.320992  27.41141       18.51462 27.01480      134.0  40.69613       34.11128 21.86322       22.04434 17.09795 5.891754 13.15431 4.719404 3.943636       7.548877 0.02 
1 1 1 13  23 9  o 26.99865 2.059630  103.2887       15.41884 38.43051      173.4  121.8661       19.29811 70.49464       25.64016 29.27400 2.380026 21.68859 4.382326 7.585411       4.986913 0.06 
1 1 1 13  23 10 o 53.06361 1.606379  396.0274       23.78786 22.44732      4.3    428.0853       31.34584 352.4940       36.52781 55.05824 2.041265 49.77129 2.636244 5.286945       3.334148 0.07 
1 1 1 13  23 11 o 9.770557 3.595107  11.25220       12.90327 29.41413      -172.9 5.422810       15.13999 26.72550       24.66636 9.203294 3.746732 14.09084 4.999094 -4.887546      6.247314 0.02 
1 1 1 13  23 12 o 14.17939 3.365829  30.17338       13.13323 16.77674      96.5   39.39667       15.24477 3.624419       25.86436 16.20871 3.470999 11.18047 4.749530 5.028243       5.882675 0.01 
1 1 1 13  23 13 o 36.57765 2.364308  191.4332       24.03245 22.99183      -21.7  209.4963       27.09143 124.7238       52.06303 38.19724 2.553232 27.16676 6.859234 11.03048       7.319022 0.06 
1 1 1 13  23 14 o 11.71001 3.565107  20.37988       12.70882 37.61533      -79.9  19.73598       14.15825 23.05051       28.83408 11.65757 3.792753 13.75674 5.304448 -2.099171      6.520900 0.03 
1 1 1 13  23 15 f 28.23722 2.015365  114.0157       15.79508 20.82796      73.6   130.5402       18.52567 70.02505       30.22661 30.15359 2.214439 20.74415 5.220244 9.409437       5.670510 0.04 
1 1 1 13  23 16 o 36.22893 2.455750  190.0012       24.71019 16.37912      -19.2  222.6734       38.57893 167.2730       32.17683 38.46458 3.632906 33.38719 3.501503 5.077389       5.045645 0.04 
1 1 1 13  23 17 o 24.91171 2.606086  91.03578       17.87051 12.94784      160.0  106.4096       20.86056 48.64057       34.64125 26.84505 2.823543 17.02249 5.933553 9.822561       6.571106 0.02 
1 1 1 13  23 18 f 8.329352 3.324559  6.293437       11.66530 26.68021      175.7  6.216138       14.55940 6.432029       19.49518 8.956808 3.663647 9.962605 4.171653 -1.005796      5.552027 0.01 
1 1 1 13  23 19 o 9.856742 3.700595  12.29406       13.80215 18.26750      -32.9  18.29894       15.66316 -8.567004      29.19413 11.25077 3.984388 10.19499 4.645750 1.055785       6.120322 0.01 
1 1 1 13  23 20 o 7.201361 3.243102  -4.681869      13.73070 9.824297      53.1   -4.251037      15.60762 -6.156938      28.87943 7.753446 3.477474 10.27265 4.657338 -2.519204      5.812368 0.00 
1 1 1 13  24 0  o 54.33428 1.240216  413.2479       18.82703 52.74712      24.7   479.5407       34.88607 386.0065       22.36321 58.37440 2.142675 52.46340 1.527318 5.910999       2.631303 0.16 
1 1 1 13  24 1  o 75.24053 1.371833  792.8813       28.83793 37.53656      -131.0 878.6622       59.94023 767.0457       32.89524 78.86115 2.724566 73.97147 1.591688 4.889679       3.155429 0.17 
1 1 1 13  24 2  o 30.77356 1.773426  133.3369       15.18303 21.37251      -73.6  158.6533       22.80311 113.1748       20.34980 33.46515 2.455986 28.20565 2.612006 5.259506       3.585309 0.04 
1 1 1 13  24 3  o 39.14739 2.331757  216.6599       25.38778 28.70351      131.1  218.6629       28.80449 209.6873       53.74179 39.26302 2.641190 37.62067 5.256268 1.642349       5.882536 0.07 
1 1 1 13  24 4  o 28.76480 1.827100  116.6951       14.60778 30.07173      -46.6  125.1611       20.05467 107.1268       21.32041 29.68722 2.439382 27.36880 2.828962 2.318424       3.735453 0.06 
1 1 1 13  24 5  o 33.90615 1.710667  161.8499       16.15286 29.39540      24.3   164.7220       21.74816 158.3162       24.12318 34.10178 2.296007 33.36195 2.608779 0.7398338      3.475252 0.06 
1 1 1 13  24 6  o 17.72797 2.603752  45.38737       12.51240 24.49641      -98.8  64.21407       16.66353 21.05050       18.94576 21.07940 2.906717 12.61993 4.388745 8.459470       5.264037 0.03 
1 1 1 13  24 7  o 34.18016 2.408041  165.9842       22.84865 18.23742      124.7  268.1247       45.44212 131.4242       26.43301 42.99936 3.822353 30.19594 3.180923 12.80341       4.972791 0.04 
1 1 1 13  24 8  o 18.56101 2.771853  49.99909       13.93439 5.483102      -88.0  65.22721       16.86408 17.22949       24.73860 21.21133 2.923321 12.75902 4.915003 8.452311       5.718659 0.01 
1 1 1 13  24 9  f 61.67307 1.549712  535.0054       26.68168 9.802284      -24.9  578.1925       35.98426 482.2648       39.76567 63.96511 2.016050 58.25218 2.448810 5.712929       3.171928 0.04 
1 1 1 13  24 10 o 41.99789 1.687022  248.8850       19.75488 21.42628      24.5   259.6161       25.12482 231.5082       31.97182 42.77614 2.108780 40.12236 2.871113 2.653786       3.562337 0.06 
1 1 1 13  24 11 o 40.02398 1.724034  226.4699       19.23345 23.91682      147.9  239.6012       24.10018 203.4365       31.91877 41.05073 2.108365 37.44288 3.078330 3.607849       3.731128 0.07 
1 1 1 13  24 12 o 31.62714 1.935656  142.3278       17.02213 6.854138      -29.5  158.0616       21.05073 112.6047       28.93317 33.22046 2.281900 27.35254 3.896080 5.867918       4.515141 0.02 
1 1 1 13  24 13 o 40.39502 1.780123  231.5597       20.04106 8.453537      -97.5  257.0646       24.84015 183.9996       33.92059 42.43726 2.101595 35.21314 3.493874 7.224125       4.077237 0.02 
1 1 1 13  24 14 o 20.65716 2.714403  62.71226       15.28722 4.259264      141.0  72.64574       18.27367 39.55060       27.90358 22.12754 3.035790 15.84173 5.331097 6.285805       6.134869 0.01 
1 1 1 13  24 15 o 35.47554 1.800705  179.4643       17.78933 8.468944      -157.5 207.9552       21.70383 121.1431       31.05253 38.08297 2.047360 27.94030 4.099802 10.14267       4.582582 0.02 
1 1 1 13  24 16 o 42.72064 1.887388  261.1389       22.47172 14.67407      51.7   360.9371       32.90905 173.9529       30.75937 49.90778 2.366877 34.03209 3.275435 15.87568       4.041111 0.04 
1 1 1 13  24 17 o 15.07387 3.246564  35.14370       13.26850 12.28759      -178.4 57.53986       17.30679 3.210030       20.66589 19.36004 3.319021 9.757759 4.197560 9.602285       5.351206 0.01 
1 1 1 13  24 18 o 11.46646 3.707538  20.17843       13.54125 15.84489      73.7   24.34893       15.35954 5.626035       28.69137 12.44643 3.940824 11.27094 4.897103 1.175492       6.285835 0.01 
1 1 1 13  24 19 o 9.593080 3.603732  11.79894       13.09320 17.16015      -81.1  9.857974       14.70779 19.21178       28.74296 9.499520 3.751829 12.60028 5.150049 -3.100757      6.371752 0.01 
1 1 1 13  25 0  o 22.48516 1.592180  71.30589       9.937587 29.59458      82.2   23.74384       23.63716 81.51771       10.95258 13.64977 4.888147 24.04223 1.640363 -10.39247      5.156042 0.05 
1 1 1 13  25 1  o 31.44506 2.437903  140.4891       21.25085 17.07407      -93.8  143.2467       24.34307 131.6561       43.56761 31.67547 2.778810 29.46608 5.494195 2.209383       6.156944 0.04 
1 1 1 13  25 2  f 58.36224 1.242381  477.2583       20.25804 22.48261      165.3  534.3861       36.17604 451.1599       24.45139 61.54799 2.106867 56.67664 1.545590 4.871349       2.612994 0.09 
1 1 1 13  25 3  o 57.59167 1.230207  464.7871       19.79469 17.57157      -27.4  563.7717       35.68357 420.7875       23.79079 63.22964 2.022534 54.72478 1.557600 8.504864       2.552795 0.07 
1 1 1 13  25 4  f 27.83702 1.928021  109.6325       14.90232 9.154838      166.6  93.57628       22.19122 122.8208       20.11197 25.41562 3.195616 29.35679 2.475119 -3.941166      4.042051 0.02 
1 1 1 13  25 5  o 7.434540 3.339123  -6.296663      14.44621 28.54976      -101.1 -112.6735      39.99796 9.661506       15.49194 8.064344 4.048543 10.00674 3.880115 -1.942400      5.607673 0.01 
1 1 1 13  25 6  o 45.23938 1.549000  287.9450       19.54960 32.14333      101.2  314.2479       26.95613 258.7602       28.39453 47.13860 2.051688 42.67064 2.391309 4.467964       3.150839 0.11 
1 1 1 13  25 7  o 9.674409 3.383407  12.14608       11.26885 28.44706      82.4   23.21954       14.29340 -6.041873      18.31832 12.56329 3.771453 8.518530 3.797713 4.044764       5.352242 0.02 
1 1 1 13  25 8  o 28.84407 1.937134  118.0697       15.52035 27.84480      -66.0  119.9454       19.87227 115.1363       24.85148 28.93001 2.482581 28.09881 3.223906 0.8311958      4.069002 0.06 
1 1 1 13  25 9  o 8.763309 3.350040  8.019462       11.43297 13.55455      94.0   3.156889       12.96071 25.07463       24.27302 8.253489 3.424330 13.67381 4.946213 -5.420326      6.015901 0.01 
1 1 1 13  25 10 o 31.69381 2.123287  143.3904       18.69310 12.99338      150.6  143.4915       19.87878 142.6179       54.94785 31.65957 2.262276 28.91989 6.897631 2.739679       7.259146 0.03 
1 1 1 13  25 11 o 64.85515 2.020549  598.7560       36.56744 7.789591      167.8  598.7560       36.56744 0.000000       0.000000 64.85515 2.020549 ?        ?        ?              ?        0.04 
1 1 1 13  25 12 o 40.81936 2.099376  238.3218       23.86195 9.927555      -60.3  238.3218       23.86195 0.000000       0.000000 40.81936 2.099376 ?        ?        ?              ?        0.03 
1 1 1 13  25 13 o 12.77446 4.332001  24.33251       18.42551 9.957320      -99.8  -3.913016      26.72389 49.92681       25.43879 10.31847 4.594412 17.46473 4.974137 -7.146259      6.771312 0.01 
1 1 1 13  25 14 o 14.52514 3.253407  32.45881       12.87428 12.73185      97.8   28.17282       14.75640 46.11908       26.34416 13.41237 3.777776 16.64834 5.144962 -3.235962      6.382964 0.01 
1 1 1 13  25 15 o 22.04400 2.241686  70.82491       13.61442 10.39457      -56.4  88.20114       16.36944 31.83593       24.52038 24.54292 2.418642 14.18971 4.988739 10.35321       5.544127 0.02 
1 1 1 13  25 16 o 12.92905 3.489025  26.31933       12.89300 16.83509      -132.0 48.33501       16.74883 -5.700430      20.19889 17.56265 3.535850 8.687945 3.921145 8.874705       5.279925 0.02 
1 1 1 13  25 17 o 8.850073 3.502305  8.103971       12.83991 13.35771      88.0   4.749474       14.55422 19.88018       27.26955 8.652654 3.612441 12.54718 5.057188 -3.894526      6.214891 0.01 
1 1 1 13  25 18 o 17.28039 3.239575  46.48921       15.06608 17.16999      3.5    45.27946       17.57402 49.84369       29.26422 16.72296 3.842223 16.64021 5.455282 0.8274651E-01  6.672539 0.02 
1 1 1 13  25 19 o 8.537264 3.521272  5.578260       13.59494 11.70864      -143.3 4.268224       15.46200 10.04131       28.53906 8.737220 3.690125 11.51319 4.942433 -2.775970      6.168036 0.01 
1 1 1 13  26 0  o 47.28797 2.510311  317.9747       33.04687 19.70083      -64.3  317.9747       33.04687 0.000000       0.000000 47.28797 2.510311 ?        ?        ?              ?        0.08 
1 1 1 13  26 1  o 51.44937 1.250534  371.2056       17.97573 28.89805      101.7  475.9694       36.07883 336.6118       20.73224 57.97461 2.231596 48.92565 1.518536 9.048962       2.699254 0.12 
1 1 1 13  26 2  o 30.52903 1.365713  131.0734       11.61936 45.99984      179.7  149.0233       24.54161 125.8872       13.19156 32.24281 2.750568 29.88272 1.585706 2.360086       3.174915 0.12 
1 1 1 13  26 3  o 20.02226 1.548051  56.68917       8.592616 20.43870      2.4    47.04479       19.38206 59.04834       9.586128 17.64771 4.020967 20.41279 1.696164 -2.765081      4.364074 0.03 
1 1 1 13  26 4  o 31.16847 1.481103  136.8499       12.86078 23.25540      172.2  156.3679       43.60596 134.9904       13.45948 32.02808 5.039387 30.94103 1.562032 1.087046       5.275923 0.06 
1 1 1 13  26 5  o 6.477768 2.862420  -2.830291      10.17883 12.13336      46.1   7.337078       14.93589 -11.64761      13.90898 9.445127 3.764524 6.668611 3.098747 2.776516       4.875845 0.01 
1 1 1 13  26 6  f 11.28734 3.489888  18.57362       12.11942 12.48777      48.6   44.38189       18.13363 -2.260486      16.29269 17.09098 3.885824 8.386620 3.666294 8.704363       5.342409 0.01 
1 1 1 13  26 7  o 26.52119 1.977978  100.1749       14.55079 20.57383      -80.3  108.6652       18.97043 88.04123       22.67828 27.47647 2.498481 24.38759 3.422418 3.088877       4.237375 0.04 
1 1 1 13  26 8  o 35.02089 1.740543  173.8296       16.97695 6.092304      169.8  192.5972       21.89470 145.5333       26.88431 36.73409 2.142635 31.54334 3.090170 5.190746       3.760324 0.02 
1 1 1 13  26 9  o 10.21075 3.580804  14.06951       12.62759 13.92725      167.2  16.59087       13.21746 -12.30242      42.74660 10.84032 3.669100 12.40281 5.640062 -1.562486      6.728491 0.01 
1 1 1 13  26 10 o 17.02753 2.671349  42.83086       12.29068 7.504317      -41.2  37.31995       14.23692 58.95517       24.35257 15.64473 3.357635 19.21544 4.597728 -3.570708      5.693225 0.01 
1 1 1 13  26 11 o 24.55357 2.208217  87.08804       14.98677 7.904649      41.9   98.80221       17.01800 46.61627       31.63218 26.10580 2.358665 16.84831 5.676140 9.257483       6.146696 0.02 
1 1 1 13  26 12 o 33.67751 2.482387  165.1410       23.19302 9.021150      -137.0 191.9269       36.77603 147.4523       29.88551 35.41911 3.774428 31.20801 3.487078 4.211096       5.138679 0.03 
1 1 1 13  26 13 o 21.01152 2.488494  65.00101       14.32521 16.26655      23.1   73.39741       16.85673 43.17315       27.17894 22.21019 2.777024 16.03028 5.257440 6.179916       5.945799 0.03 
1 1 1 13  26 14 o 6.914232 3.006049  -0.4905424     10.82511 12.10805      -171.4 5.333177       12.68336 -16.11260      20.77318 8.355194 3.418741 7.928799 3.717891 0.4263949      5.050792 0.01 
1 1 1 13  26 15 o 23.14299 2.351249  78.78580       14.99216 10.92722      126.7  112.6926       20.34835 38.52459       22.17325 27.52111 2.680300 15.11220 4.728160 12.40891       5.435026 0.02 
1 1 1 13  26 16 o 21.53308 2.833467  70.06068       16.63325 16.97100      -21.6  101.9218       20.13879 1.678835       29.50351 26.03733 2.812988 10.88894 4.839179 15.14838       5.597371 0.03 
1 1 1 13  26 17 o 13.69097 3.687108  30.40304       14.41627 4.460948      -94.0  29.29510       16.72139 33.61107       28.45346 13.33676 4.094976 14.17539 5.315131 -0.8386288     6.709653 0.00 
1 1 1 13  26 18 o 12.06386 3.744810  23.35310       13.93880 8.410397      20.8   25.39928       16.09816 17.22376       27.86191 12.51434 4.042116 12.10034 5.020578 0.4140024      6.445534 0.01 
1 1 1 13  27 0  o 20.17515 1.672745  57.74542       9.344143 25.21623      124.1  19.00002       25.25776 63.88912       10.05773 12.94847 4.971909 21.22091 1.710878 -8.272437      5.258039 0.05 
1 1 1 13  27 1  o 19.99487 1.925506  57.01979       10.62372 16.79294      173.6  92.97571       24.85735 48.98432       11.75101 25.03371 3.662353 18.42530 2.335069 6.608406       4.343429 0.03 
1 1 1 13  27 2  o 11.94431 2.173659  20.84454       6.986620 19.87477      -0.3   27.42358       36.43383 20.59338       7.118733 15.24505 5.939401 11.85856 2.230467 3.386486       6.344405 0.02 
1 1 1 13  27 3  o 17.74631 1.623276  44.76157       7.959389 10.67301      -176.2 66.47495       21.51863 41.32002       8.566976 21.00641 3.806627 17.00355 1.832226 4.002861       4.224626 0.02 
1 1 1 13  27 4  o 34.72354 1.324499  169.7923       12.82595 20.33126      50.5   156.9752       24.46254 174.6515       15.06228 32.97772 2.678063 35.16930 1.536617 -2.191582      3.087590 0.07 
1 1 1 13  27 5  o 29.48287 1.376418  122.6160       11.30656 16.31834      -142.4 112.1401       21.48046 126.6308       13.29779 27.76728 2.807371 29.91307 1.596924 -2.145788      3.229783 0.04 
1 1 1 13  27 6  o 28.95449 1.569340  118.7146       12.64787 17.97734      -24.1  110.2937       20.30514 124.0531       16.16735 27.55419 2.671056 29.48639 1.973854 -1.932199      3.321240 0.05 
1 1 1 13  27 7  o 17.99409 2.610142  47.57903       12.73955 22.43867      -131.0 48.85379       15.98874 45.36261       21.08267 17.98997 3.302741 16.92994 4.412903 1.060032       5.511970 0.04 
1 1 1 13  27 8  o 5.846625 2.728885  -9.583683      10.97817 20.42146      104.4  -7.161450      13.45041 -14.41746      19.00076 6.917043 3.152547 7.751616 3.608689 -0.8345733     4.791783 0.01 
1 1 1 13  27 9  o 12.81003 3.210733  25.15329       11.46748 14.85931      15.3   25.95764       13.52210 23.09320       21.64050 12.95310 3.604797 12.78532 4.663661 0.1677828      5.894429 0.02 
1 1 1 13  27 10 o 16.25900 2.709842  39.48238       11.87671 17.08302      -72.7  37.00676       13.90798 46.14961       22.82415 15.50456 3.311325 16.77422 4.688942 -1.269660      5.740301 0.03 
1 1 1 13  27 11 o 8.303685 3.669393  -2.157800      16.72848 28.30982      46.4   16.15814       24.39491 -18.41554      22.98342 11.92524 4.791353 8.284378 3.892862 3.640864       6.173446 0.02 
1 1 1 13  27 12 o 13.59349 3.235696  28.82729       12.11074 17.73500      173.6  27.50573       13.89532 33.00385       24.70207 13.16280 3.650845 14.25074 5.007429 -1.087948      6.197016 0.02 
1 1 1 13  27 13 o 18.86628 2.668533  53.39402       13.67376 5.599277      -154.4 47.33479       15.16844 79.67352       31.58936 17.47728 3.225181 21.21830 5.334981 -3.741018      6.234085 0.01 
1 1 1 13  27 14 o 9.800775 3.341738  14.15863       10.96631 9.151563      -92.4  26.49788       13.35768 -11.35237      19.20659 12.85253 3.585044 7.873469 3.652690 4.979060       5.118074 0.01 
1 1 1 13  27 15 f 20.70443 2.996619  65.74055       16.83080 4.992014      -146.0 98.19781       20.66227 1.736890       29.01513 25.38455 2.969428 10.73693 4.783612 14.64763       5.630315 0.01 
1 1 1 13  27 16 o 16.98025 3.040776  44.84915       13.89600 5.307112      85.6   75.28117       18.73853 7.664763       20.71336 22.03692 3.131562 10.03990 4.257080 11.99702       5.284828 0.01 
1 1 1 13  27 17 f 8.065423 3.449487  2.593454       13.80658 6.285228      52.6   18.67515       15.90640 -46.53988      27.80316 11.10206 4.005626 7.546508 3.717314 3.555551       5.464747 0.00 
1 1 1 13  28 0  o 17.10364 1.816474  41.88221       8.547598 10.14714      -128.0 33.03513       27.22368 42.84975       9.002866 14.96926 5.257047 17.28389 1.895409 -2.314634      5.588302 0.02 
1 1 1 13  28 1  f 28.31264 1.505972  113.4044       11.86979 7.552476      37.5   123.2915       39.98560 112.4490       12.43009 27.68265 5.363675 28.17364 1.585538 -0.4909859     5.593116 0.02 
1 1 1 13  28 2  f 34.70875 2.986970  176.2228       28.68401 17.18242      58.3   176.2228       28.68401 0.000000       0.000000 34.70875 2.986970 ?        ?        ?              ?        0.06 
1 1 1 13  28 3  o 44.42278 1.626642  279.4951       20.15461 17.90177      -118.8 0.000000       0.000000 279.4951       20.15461 ?        ?        44.42278 1.626642 ?              ?        0.08 
1 1 1 13  28 4  o 13.77131 1.914732  27.46986       7.168067 27.95657      62.7   21.22923       20.26654 28.36217       7.663409 12.42247 4.515902 13.96954 2.022247 -1.547075      4.948015 0.04 
1 1 1 13  28 5  o 47.71275 1.352476  321.4353       18.01094 21.84916      -80.9  277.0893       28.70778 350.2213       23.12931 43.82310 2.353323 49.66803 1.669138 -5.844929      2.885160 0.11 
1 1 1 13  28 6  o 18.32497 3.342826  51.22851       16.48424 18.34637      -128.6 61.37616       17.61214 -20.47220      46.81565 20.14518 3.238948 12.19573 5.673170 7.949446       6.532660 0.03 
1 1 1 13  28 7  o 22.28880 1.541479  70.73550       9.540075 6.872972      -21.1  56.75604       17.73112 76.43124       11.31791 19.24273 3.423548 23.10605 1.766588 -3.863314      3.852468 0.02 
1 1 1 13  28 8  o 42.08228 2.061117  254.9017       24.15958 13.58055      26.3   254.9017       24.15958 0.000000       0.000000 42.08228 2.061117 ?        ?        ?              ?        0.06 
1 1 1 13  28 9  o 30.72539 2.244079  137.2985       19.13116 6.870359      161.1  137.2985       19.13116 0.000000       0.000000 30.72539 2.244079 ?        ?        ?              ?        0.02 
1 1 1 13  28 10 o 12.55321 3.582616  24.94995       13.18326 12.97536      -73.9  33.24823       16.31094 9.315793       22.38836 14.32671 3.948487 10.68388 4.471864 3.642832       5.965578 0.02 
1 1 1 13  28 11 o 9.620779 3.374197  13.24433       11.21260 7.741714      67.5   18.60535       13.27876 -0.7506215E-01 20.93032 11.01969 3.677194 9.316875 4.111334 1.702814       5.515871 0.01 
1 1 1 13  28 12 o 16.88654 2.711942  43.27022       12.36170 23.53918      140.2  58.33949       15.02252 11.66682       21.75522 19.59627 2.825354 10.76481 4.448642 8.831459       5.270013 0.04 
1 1 1 13  28 13 o 17.44652 2.579007  45.99070       12.19272 14.97531      -104.3 52.47186       15.21776 34.37067       20.37641 18.38555 3.070762 14.16245 4.545166 4.223100       5.485264 0.03 
1 1 1 13  28 14 o 16.21062 3.177334  41.41083       13.87570 9.397824      55.7   71.63360       18.92998 6.316671       20.39861 21.36850 3.275009 9.806279 4.193422 11.56222       5.320759 0.01 
1 1 1 13  28 15 o 16.28542 3.519589  43.03973       15.54616 1.782331      -154.3 44.43918       18.40138 39.55030       29.05690 16.19244 4.072090 14.67650 5.395845 1.515932       6.759960 0.00 
1 1 1 13  28 16 o 11.61926 4.948506  14.42984       28.20088 7.722839      -111.7 0.000000       0.000000 14.42984       28.20088 ?        ?        11.61926 4.948506 ?              ?        0.01 
1 1 1 13  29 0  o 23.20378 1.620856  76.71030       10.44177 12.75963      -31.5  86.77768       38.51971 75.91186       10.84794 22.24969 6.041974 23.06102 1.695528 -0.8113384     6.275369 0.04 
1 1 1 13  29 1  o 19.82134 1.680419  56.18453       9.218347 8.511181      39.7   79.56090       24.28708 52.25002       9.963968 22.56689 3.998404 19.04869 1.897426 3.518200       4.425772 0.02 
1 1 1 13  29 2  o 17.42421 1.797893  43.68763       8.626883 2.636076      154.3  43.50158       21.91184 43.72176       9.384847 16.32230 4.605591 17.38186 1.967031 -1.059561      5.008062 0.01 
1 1 1 13  29 3  o 12.62859 2.486994  23.89358       8.462474 23.77664      150.6  5.643478       20.66570 27.57040       9.275846 10.08140 4.262387 13.57137 2.539680 -3.489971      4.961645 0.03 
1 1 1 13  29 4  o 15.39220 1.976699  34.47223       8.304655 24.63475      -15.0  4.792849       20.04193 40.62443       9.124880 9.842368 4.180989 16.72309 1.992106 -6.880723      4.631323 0.04 
1 1 1 13  29 5  o 16.59574 1.858445  39.84880       8.469205 25.78601      -127.5 44.41031       19.38645 38.77292       9.415160 16.54745 4.189814 16.28436 2.119665 0.2630882      4.695478 0.05 
1 1 1 13  29 6  f 24.33042 1.528914  84.43317       10.34052 8.175644      -166.8 66.60664       18.97957 91.95840       12.33141 20.77403 3.386613 25.31468 1.754384 -4.540648      3.814054 0.02 
1 1 1 13  29 7  o 5.754245 2.310378  2.542397       5.668071 31.63109      35.4   -14.86538      14.62441 5.619545       6.148664 6.429849 3.046671 6.775877 2.483632 -0.3460279     3.930729 0.02 
1 1 1 13  29 8  o 21.05089 1.852449  64.13713       10.78399 13.93000      -143.4 36.76211       25.94244 69.85561       11.85697 14.69055 5.133862 21.93311 1.955401 -7.242558      5.493645 0.03 
1 1 1 13  29 9  o 22.25646 1.663094  71.29214       10.26674 15.81017      -161.0 40.38250       17.26887 88.19006       12.76832 15.65030 3.949826 24.67619 1.865842 -9.025891      4.368351 0.04 
1 1 1 13  29 10 f 15.18272 2.957980  35.80145       12.09622 17.22614      82.7   41.71861       15.07404 25.10055       20.27139 16.15489 3.444979 12.52730 4.521677 3.627590       5.684491 0.03 
1 1 1 13  29 11 o 20.10394 2.392732  60.38951       13.17620 8.524916      -26.5  90.39529       16.73872 11.50859       21.36435 24.59337 2.469474 10.56766 4.391509 14.02571       5.038219 0.02 
1 1 1 13  29 12 o 7.423158 3.309230  -2.158245      13.90737 8.301942      50.0   4.568050       15.83384 -24.86455      29.09186 8.728652 3.712368 8.763334 4.192639 -0.3468227E-01 5.599990 0.01 
1 1 1 13  29 13 o 13.92586 3.467066  31.71253       13.43698 6.689335      129.8  36.97218       18.35172 25.63418       19.72839 14.60430 4.245257 12.41830 4.463480 2.186000       6.159940 0.01 
1 1 1 13  29 14 o 8.078619 3.345714  5.292777       12.34129 9.012541      -100.5 15.97672       16.50055 -8.272022      18.59256 10.52529 4.024334 7.850224 3.624997 2.675064       5.416260 0.01 
1 1 1 13  30 0  o 8.226268 2.612811  9.897845       6.747218 11.36838      -166.9 -6.958463      21.10170 11.81747       7.121054 8.729421 3.966912 8.878755 2.661266 -0.1493340     4.776895 0.01 
1 1 1 13  30 1  o 18.37290 1.786251  48.75673       9.053589 19.76404      -115.2 20.68585       21.33625 54.92093       9.998352 12.09241 4.587470 19.48352 1.859271 -7.391111      4.949926 0.05 
1 1 1 13  30 2  o 18.13848 1.883888  47.71784       9.408105 34.83159      37.4   34.06940       27.71501 49.49541       10.00202 14.41266 5.274552 18.44493 1.971417 -4.032274      5.630931 0.08 
1 1 1 13  30 3  o 26.71516 2.659505  106.3533       19.58702 11.40919      160.8  120.9692       22.05174 51.71521       42.63612 28.40108 2.816101 16.70602 6.447967 11.69506       7.036099 0.04 
1 1 1 13  30 4  o 25.08317 1.762612  90.62096       12.27372 26.44782      -94.0  62.48169       20.29483 106.8477       15.41151 19.72298 3.821033 27.10629 2.050201 -7.383308      4.336314 0.08 
1 1 1 13  30 5  o 13.00982 2.245242  25.31910       7.866198 16.23558      126.8  29.79157       17.05942 24.11138       8.864868 13.42826 4.138530 12.55507 2.612366 0.8731947      4.894066 0.03 
1 1 1 13  30 6  o 20.94230 1.700235  63.31769       9.862695 9.502235      23.4   52.11113       18.26279 67.93170       11.71846 17.90155 3.770727 21.58208 1.964942 -3.680532      4.251985 0.03 
1 1 1 13  30 7  o 16.77637 2.047060  41.48299       9.396416 13.12978      -159.6 31.67975       17.26233 45.61066       11.20127 13.70284 4.151533 17.46086 2.356175 -3.758023      4.773551 0.03 
1 1 1 13  30 8  o 16.17720 2.080723  38.73517       9.186814 7.672244      -58.9  37.06856       16.28750 39.51278       11.12546 14.89102 3.877375 16.12225 2.555005 -1.231233      4.643499 0.01 
1 1 1 13  30 9  f 19.63426 2.406310  57.91018       12.92447 8.418452      98.2   69.24686       16.76905 41.32194       20.28456 21.16838 2.912491 15.30966 4.466930 5.858712       5.332548 0.02 
1 1 1 13  30 10 o 15.84585 2.903430  39.33259       12.38044 3.899470      -87.8  61.12114       15.97113 6.527211       19.59720 19.77967 2.982708 9.572745 4.102257 10.20692       5.071987 0.01 
1 1 1 13  30 11 o 8.771812 3.450116  9.232853       12.39168 3.831128      -47.8  13.52915       13.67312 -10.51874      29.31713 9.766782 3.679730 9.557311 4.460373 0.2094707      5.782330 0.00 
1 1 1 13  30 12 o 14.00524 3.153792  31.68819       12.04270 12.38745      53.6   38.15154       15.03432 20.11647       20.11656 15.10822 3.610963 11.39484 4.420623 3.713382       5.707973 0.02 
1 1 1 13  30 13 o 9.288082 3.608214  11.40402       13.41607 6.685312      168.6  25.20830       18.52562 -3.819851      19.45486 12.14883 4.330061 8.371032 3.805978 3.777794       5.764972 0.01 
1 1 1 13  31 0  o 26.60131 2.199308  104.2105       16.19963 10.32052      63.2   84.06588       30.27766 112.2900       19.17504 21.58342 5.102085 27.39413 2.534061 -5.810717      5.696730 0.04 
1 1 1 13  31 1  o 22.26680 2.040452  72.70667       12.55292 16.36115      -77.7  49.79105       21.17340 85.12666       15.58782 16.95616 4.423697 23.92048 2.363254 -6.964325      5.015383 0.05 
1 1 1 13  31 2  o 11.37943 2.612940  20.04881       8.131708 4.290641      62.5   44.00953       18.84991 14.57016       9.013555 16.06370 4.165509 9.702359 3.011315 6.361337       5.139988 0.01 
1 1 1 13  31 3  o 9.329556 2.726175  13.45715       7.550390 21.70991      22.4   10.00810       17.20420 14.27993       8.402850 9.727914 3.981198 9.592458 2.894412 0.1354561      4.922149 0.03 
1 1 1 13  31 4  o 9.468908 2.813789  13.92916       7.987251 18.28381      -150.0 12.91162       24.51912 14.04996       8.448060 11.01086 4.648449 9.512440 2.908782 1.498419       5.483529 0.02 
1 1 1 13  31 5  o 8.318288 2.960003  9.786495       8.653703 17.16628      107.4  16.42550       23.63585 8.758785       9.299405 11.27513 4.645990 8.162064 3.043006 3.113067       5.553837 0.02 
1 1 1 13  31 6  o 13.37185 2.539978  27.56466       9.142377 3.552415      62.1   6.892225       16.35933 36.95296       11.02461 9.072810 3.811698 15.47665 2.644534 -6.403838      4.639246 0.01 
1 1 1 13  31 7  o 8.217898 2.948993  9.510391       8.607878 20.92632      -102.2 -20.27510      14.94628 24.29294       10.52944 5.982395 2.897796 12.27868 3.076081 -6.296288      4.226049 0.02 
1 1 1 13  31 8  o 7.187699 2.853234  5.362094       8.546444 20.36356      65.3   7.586807       14.95181 4.282488       10.41572 8.874434 3.679610 7.419320 3.073244 1.455115       4.794200 0.02 
1 1 1 13  31 9  o 15.33833 2.536986  36.28971       10.49220 8.318306      139.8  24.29952       15.84008 45.66295       14.00519 11.92807 4.016673 16.89410 3.080646 -4.966035      5.062020 0.02 
1 1 1 13  31 10 o 8.204559 3.307537  7.266592       11.66712 21.08292      -51.8  17.55925       14.78023 -9.750239      19.00451 10.53027 3.852144 7.710267 3.595984 2.819999       5.269736 0.02 
1 1 1 13  31 11 o 16.04589 2.273238  39.09591       9.906083 7.493670      -25.0  18.28092       15.46560 53.57677       12.89958 10.67300 3.934400 18.65010 2.541692 -7.977099      4.683983 0.01 
1 1 1 13  31 12 o 23.15248 2.262773  80.70893       14.45028 3.231752      -171.3 0.000000       0.000000 80.70893       14.45028 ?        ?        23.15248 2.262773 ?              ?        0.01 
1 1 1 13  32 0  o 18.69629 3.953297  59.99632       20.00381 14.85906      118.3  59.99632       20.00381 0.000000       0.000000 18.69629 3.953297 ?        ?        ?              ?        0.05 
1 1 1 13  32 1  o 6.396358 2.959061  -6.938404      12.47215 6.211392      109.0  -4.762842      23.53048 -7.788426      14.70822 8.960209 4.115935 6.908834 3.202153 2.051375       5.214854 0.01 
1 1 1 13  32 2  o 27.55565 1.595364  109.9886       12.22983 19.11624      -71.4  83.74384       21.66408 122.2645       14.81651 22.51741 3.561940 28.88611 1.845541 -6.368696      4.011663 0.08 
1 1 1 13  32 3  o 9.502846 3.144296  14.21747       9.713729 23.64933      81.0   17.59043       24.04047 13.55935       10.61919 11.21623 4.659514 9.390010 3.284396 1.826217       5.700731 0.03 
1 1 1 13  32 4  o 21.16508 1.857081  65.91492       10.87033 3.167533      35.5   40.53372       18.91539 78.43078       13.28279 14.94846 4.299404 22.94637 2.094963 -7.997906      4.782651 0.01 
1 1 1 13  32 5  o 11.69053 2.920923  22.10203       9.512412 3.174371      -150.9 10.94138       16.56657 27.59155       11.61864 9.531781 3.904492 12.91631 3.228682 -3.384533      5.066502 0.01 
1 1 1 13  32 6  o 13.78457 3.290628  31.61811       12.49705 13.98627      -132.7 41.67009       23.64309 27.72088       14.72164 14.53136 4.907287 12.58763 3.838005 1.943735       6.229908 0.03 
1 1 1 13  32 7  o 9.203871 3.075134  13.33933       9.286036 1.429684      -178.8 10.37124       15.77657 14.91270       11.48655 9.305100 3.810791 9.708292 3.414356 -0.4031916     5.116635 0.00 
1 1 1 13  32 8  o 8.995956 3.590535  10.37474       13.60614 5.027831      99.8   17.30390       15.54880 -12.27377      28.11101 10.41566 3.924055 8.988715 4.248677 1.426944       5.783551 0.01 
1 1 1 13  32 9  o 9.706473 3.059003  15.29299       9.264603 7.055977      -83.2  19.97723       15.51972 12.69953       11.54794 10.87482 3.952031 9.180736 3.396996 1.694081       5.211347 0.01 
1 1 1 13  32 10 o 17.13843 2.268727  44.79549       10.59679 2.417498      -71.4  23.87820       17.03903 57.98852       13.53208 11.62792 4.151787 19.31195 2.571879 -7.684030      4.883840 0.01 
1 1 1 13  33 0  o 11.71998 3.130975  22.98733       10.44684 8.946748      -28.9  4.037148       23.83269 27.49448       11.62299 9.506771 4.277753 12.75816 3.251672 -3.251393      5.373318 0.02 
1 1 1 13  33 1  o 18.33345 2.125288  50.88603       10.68467 5.427804      131.3  50.70499       19.31268 50.96588       12.82647 16.58270 4.172525 17.99792 2.628301 -1.415218      4.931321 0.02 
1 1 1 13  33 2  o 6.575590 3.051556  -6.744516      13.42146 5.431416      -63.4  -31.83503      22.17749 7.755373       16.85931 6.822969 3.352839 8.962191 3.821819 -2.139221      5.084076 0.00 
1 1 1 13  33 3  o 9.754507 3.147392  15.67993       9.761869 7.600516      -78.4  9.404363       17.59079 18.47259       11.73458 9.265026 3.925573 10.43888 3.455997 -1.173859      5.230109 0.01 
1 1 1 13  33 4  o 7.543540 2.993524  6.700736       9.404669 8.044464      136.3  -13.58612      16.78155 15.98945       11.35541 6.782534 3.228088 9.846144 3.399078 -3.063610      4.687674 0.01 
1 1 1 13  33 5  o 7.514663 2.997341  6.503678       9.475555 1.996491      42.2   2.423309       16.65333 8.457110       11.52260 8.260207 3.655142 8.258824 3.301564 0.1382828E-02  4.925483 0.00 
1 1 1 13  33 6  o 7.182166 2.973203  4.600430       9.740478 4.266362      -33.1  0.3734307      16.37020 6.917181       12.11930 7.959901 3.566407 8.066558 3.325656 -0.1066566     4.876397 0.00 
1 1 1 13  33 7  o 7.126153 3.035270  3.203148       10.61183 8.272849      142.7  3.578379       16.30842 2.927608       13.97511 8.303458 3.647902 7.799211 3.402792 0.5042472      4.988606 0.01 
1 1 1 13  33 8  o 8.801334 3.258005  11.74226       10.62431 10.60563      -57.7  30.95656       23.77038 6.945606       11.87663 12.46994 4.814102 8.024545 3.298579 4.445392       5.835769 0.01 
1 1 1 13  34 0  o 8.709407 3.163764  12.08873       9.944633 12.60629      19.3   5.595479       23.09061 13.56740       11.01892 9.247230 4.181215 9.113037 3.327270 0.1341925      5.343527 0.02 
1 1 1 13  34 1  o 11.81494 3.142978  24.04223       10.55500 4.291783      -26.0  11.92620       23.60869 27.06900       11.79998 9.912523 4.370645 12.41052 3.332977 -2.497994      5.496479 0.01 
1 1 1 13  34 2  o 14.72137 2.782659  35.46779       11.02585 14.57984      -180.0 54.78987       24.30770 30.46247       12.37180 15.79650 4.951708 13.17561 3.353021 2.620888       5.980148 0.04 
1 1 1 13  34 3  o 11.44492 3.589836  23.73511       12.77367 15.95230      -26.0  25.20625       20.03771 22.72799       16.57916 11.38558 4.413349 11.02805 4.072119 0.3575354      6.004981 0.03 
1 1 1 13  34 4  o 8.499002 3.228640  10.91400       10.57718 2.645554      107.7  -7.779932      17.68322 21.32839       13.19860 7.301039 3.425669 10.85141 3.666509 -3.550370      5.017818 0.00 
1 1 1 13  34 5  o 4.754930 2.386001  -34.24250      13.81215 2.655854      -111.2 -37.16780      15.96850 -25.55205      27.52323 5.164348 2.587752 7.853209 3.832888 -2.688861      4.624660 0.00 
1 1 1 13  34 6  o 9.613009 3.219467  15.61397       10.17738 10.67373      94.2   34.16972       17.92815 6.791032       12.36241 13.13390 4.267558 7.986609 3.331472 5.147292       5.413940 0.02 
1 1 1 13  35 0  o 10.69541 3.268702  20.74428       10.66997 8.468330      -99.9  27.36629       24.01508 19.11555       11.91009 11.15484 4.647410 10.17654 3.482263 0.9782982      5.807287 0.02 
1 1 1 13  35 1  o 8.864722 3.411306  12.91549       11.90832 5.614463      91.5   0.000000       0.000000 12.91549       11.90832 ?        ?        8.864722 3.411306 ?              ?        0.01 
1 1 1 13  35 2  o 5.832784 2.678617  -3.517761      9.956745 4.241452      -128.0 10.72690       22.77542 -6.883411      11.07069 9.443928 4.220775 5.766798 2.707294 3.677130       5.014418 0.00 
1 1 1 13  35 3  o 8.739870 3.828273  8.045114       17.84164 2.200733      -146.8 -8.479157      22.83943 33.91663       28.57821 7.960924 3.782358 11.93799 5.028006 -3.977067      6.291826 0.00 
1 1 1 14  0  0  o 152.0098 2.665228  3231.730       113.1138 2.962215      180.0  3231.730       113.1138 3231.730       113.1138 152.0098 2.665228 152.0098 2.665228 0.000000       0.000000 0.01 
1 1 1 14  0  1  o 126.6253 2.393204  2242.772       84.59818 120.8536      0.0    2242.772       84.59818 2242.772       84.59818 126.6253 2.393204 126.6253 2.393204 0.000000       0.000000 0.28 
1 1 1 14  0  2  o 114.0543 2.277525  1819.797       72.50945 169.6904      0.0    1819.797       72.50945 1819.797       72.50945 114.0543 2.277525 114.0543 2.277525 0.000000       0.000000 0.36 
1 1 1 14  0  3  o 96.98832 2.942655  1318.280       79.57250 2.576213      0.0    1318.280       79.57250 1318.280       79.57250 96.98832 2.942655 96.98832 2.942655 0.000000       0.000000 0.00 
1 1 1 14  0  4  o 166.3988 2.869797  3873.310       133.3279 42.58539      180.0  3873.310       133.3279 3873.310       133.3279 166.3988 2.869797 166.3988 2.869797 0.000000       0.000000 0.14 
1 1 1 14  0  5  o 269.4549 4.200025  10162.58       316.0173 98.67744      0.0    10162.58       316.0173 10162.58       316.0173 269.4549 4.200025 269.4549 4.200025 0.000000       0.000000 0.55 
1 1 1 14  0  6  o 86.68814 2.137405  1052.074       51.69641 20.46651      180.0  1052.074       51.69641 1052.074       51.69641 86.68814 2.137405 86.68814 2.137405 0.000000       0.000000 0.04 
1 1 1 14  0  7  o 123.1015 2.437426  2120.468       83.75704 100.4055      0.0    2120.468       83.75704 2120.468       83.75704 123.1015 2.437426 123.1015 2.437426 0.000000       0.000000 0.27 
1 1 1 14  0  8  o 48.89614 3.533398  339.5482       47.67905 71.88304      0.0    339.5482       47.67905 339.5482       47.67905 48.89614 3.533398 48.89614 3.533398 0.000000       0.000000 0.08 
1 1 1 14  0  9  o 233.2392 3.750186  7615.309       244.2373 16.11262      0.0    7615.309       244.2373 7615.309       244.2373 233.2392 3.750186 233.2392 3.750186 0.000000       0.000000 0.08 
1 1 1 14  0  10 o 191.8251 3.256078  5150.136       174.3929 114.4241      180.0  5150.136       174.3929 5150.136       174.3929 191.8251 3.256078 191.8251 3.256078 0.000000       0.000000 0.42 
1 1 1 14  0  11 o 54.13140 2.398933  411.9892       36.11829 89.89001      180.0  411.9892       36.11829 411.9892       36.11829 54.13140 2.398933 54.13140 2.398933 0.000000       0.000000 0.09 
1 1 1 14  0  12 o 310.2461 4.804464  13491.30       416.2241 7.003006      0.0    13491.30       416.2241 13491.30       416.2241 310.2461 4.804464 310.2461 4.804464 0.000000       0.000000 0.04 
1 1 1 14  0  13 o 152.3946 2.849890  3251.091       121.2455 71.89310      0.0    3251.091       121.2455 3251.091       121.2455 152.3946 2.849890 152.3946 2.849890 0.000000       0.000000 0.20 
1 1 1 14  0  14 o 215.7409 3.607963  6519.810       217.3359 103.6849      180.0  6519.810       217.3359 6519.810       217.3359 215.7409 3.607963 215.7409 3.607963 0.000000       0.000000 0.38 
1 1 1 14  0  15 o 115.2829 2.576967  1861.445       82.90763 35.11731      0.0    1861.445       82.90763 1861.445       82.90763 115.2829 2.576967 115.2829 2.576967 0.000000       0.000000 0.08 
1 1 1 14  0  16 o 39.69823 3.355818  225.3376       36.58517 26.75048      0.0    225.3376       36.58517 225.3376       36.58517 39.69823 3.355818 39.69823 3.355818 0.000000       0.000000 0.02 
1 1 1 14  0  17 o 74.04168 2.542385  769.8912       52.45233 49.72060      180.0  769.8912       52.45233 769.8912       52.45233 74.04168 2.542385 74.04168 2.542385 0.000000       0.000000 0.08 
1 1 1 14  0  18 o 63.42062 2.678725  566.2966       47.27151 50.06070      0.0    566.2966       47.27151 566.2966       47.27151 63.42062 2.678725 63.42062 2.678725 0.000000       0.000000 0.08 
1 1 1 14  0  19 o 16.88079 6.612857  55.32426       29.83671 28.48714      180.0  55.32426       29.83671 55.32426       29.83671 16.88079 6.612857 16.88079 6.612857 0.000000       0.000000 0.01 
1 1 1 14  0  20 o 14.17127 6.560564  41.74308       28.67348 8.601456      180.0  41.74308       28.67348 41.74308       28.67348 14.17127 6.560564 14.17127 6.560564 0.000000       0.000000 0.00 
1 1 1 14  0  23 o 26.63909 3.466369  105.2529       24.59387 1.846604      180.0  105.2529       24.59387 105.2529       24.59387 26.63909 3.466369 26.63909 3.466369 0.000000       0.000000 0.00 
1 1 1 14  0  24 o 13.11540 5.547538  35.04794       20.54811 26.89312      0.0    35.04794       20.54811 35.04794       20.54811 13.11540 5.547538 13.11540 5.547538 0.000000       0.000000 0.01 
1 1 1 14  0  26 o 9.160937 4.986377  17.45172       18.04560 10.54670      180.0  17.45172       18.04560 17.45172       18.04560 9.160937 4.986377 9.160937 4.986377 0.000000       0.000000 0.00 
1 1 1 14  0  27 o 6.752333 4.523904  -7.270304      23.79560 30.44552      0.0    -7.270304      23.79560 -7.270304      23.79560 6.752333 4.523904 6.752333 4.523904 0.000000       0.000000 0.01 
1 1 1 14  1  0  o 179.3787 2.113675  4496.394       105.9302 76.99407      78.6   4504.336       149.9533 4488.483       149.6630 179.5078 2.989937 179.1916 2.989413 0.3161621      4.228039 0.24 
1 1 1 14  1  1  o 230.4867 2.583383  7425.130       166.3587 99.96288      63.9   7570.641       239.4443 7289.350       231.3004 232.6701 3.683436 228.3105 3.626100 4.359558       5.168781 0.40 
1 1 1 14  1  2  o 79.95804 1.632412  893.3242       36.46723 105.2455      -96.3  863.7581       44.46175 954.0961       63.74429 78.59254 2.026548 82.56824 2.767142 -3.975700      3.429864 0.16 
1 1 1 14  1  3  o 111.0017 1.596543  1721.690       49.51321 51.57881      152.7  1703.701       69.59213 1740.130       70.46045 110.4058 2.256096 111.5798 2.260212 -1.173996      3.193513 0.11 
1 1 1 14  1  4  o 120.1176 1.910595  2016.442       64.11893 53.54048      48.3   1968.921       107.2559 2042.869       79.98511 118.6008 3.239885 120.8879 2.368183 -2.287102      4.013122 0.13 
1 1 1 14  1  5  o 210.8433 2.422579  6215.269       142.7081 61.74249      -131.1 6172.019       200.5203 6259.659       203.1447 210.0225 3.417289 211.5062 3.437729 -1.483780      4.847251 0.29 
1 1 1 14  1  6  o 303.7969 3.818992  12922.57       324.1477 78.00716      168.0  12863.87       560.1593 12952.12       397.4534 302.4057 6.629959 303.9685 4.680010 -1.562836      8.115347 0.48 
1 1 1 14  1  7  o 74.11703 1.488134  767.6749       30.81562 17.57701      -94.7  757.9058       43.25196 777.7461       43.91533 73.60027 2.105534 74.55791 2.110322 -0.9576416     2.981062 0.03 
1 1 1 14  1  8  o 221.6223 2.535194  6869.101       156.9768 28.79750      66.8   6957.708       224.7570 6784.714       219.3396 222.9176 3.608761 220.1348 3.566297 2.782806       5.073621 0.14 
1 1 1 14  1  9  o 126.0756 2.038611  2222.181       71.80856 89.41680      -121.4 2227.362       87.44836 2211.456       125.8238 126.1990 2.480190 125.6180 3.588770 0.5810089      4.362410 0.25 
1 1 1 14  1  10 o 24.03221 3.022677  82.09437       19.84743 13.24053      -2.0   96.84190       32.71264 73.50314       24.96799 25.87809 4.697476 22.55279 4.114070 3.325300       6.244346 0.01 
1 1 1 14  1  11 o 108.8585 1.698145  1656.423       51.64733 62.41278      -147.5 1669.764       73.18916 1643.189       72.89245 109.2628 2.397527 108.3893 2.407051 0.8734970      3.397356 0.13 
1 1 1 14  1  12 o 93.25126 1.896215  1215.768       49.40299 4.240196      -176.0 1195.559       60.45127 1256.405       85.72410 92.42325 2.342953 94.66597 3.245945 -2.242722      4.003197 0.01 
1 1 1 14  1  13 o 93.62556 1.975938  1225.772       51.68669 58.85488      -175.2 1178.873       61.41286 1339.669       95.70541 91.76394 2.397445 97.70962 3.511520 -5.945679      4.251884 0.10 
1 1 1 14  1  14 o 33.77683 2.460231  160.4993       23.05779 46.59809      -46.8  175.2648       33.18716 146.7204       32.05933 35.19659 3.417865 32.14383 3.633439 3.052765       4.988354 0.03 
1 1 1 14  1  15 o 44.44113 2.418738  277.2659       29.91883 130.4565      27.7   297.9163       49.18745 265.1388       37.69365 45.90215 3.871455 43.38135 3.131022 2.520805       4.979102 0.11 
1 1 1 14  1  16 o 71.77143 1.815108  721.0472       36.36774 94.65334      -176.7 679.3530       50.96931 764.2898       51.90701 69.58574 2.626382 73.82558 2.520262 -4.239838      3.640000 0.13 
1 1 1 14  1  17 o 60.75457 1.909698  517.1793       32.37537 98.49670      38.4   526.8747       45.94033 507.6133       45.63259 61.23220 2.691945 60.09594 2.724900 1.136261       3.830359 0.13 
1 1 1 14  1  18 o 96.68488 1.785655  1308.829       48.23551 67.27140      -28.1  1384.243       69.90037 1240.273       66.64652 99.28796 2.521876 93.97584 2.540675 5.312119       3.579789 0.16 
1 1 1 14  1  19 o 58.93275 2.142811  487.7657       35.22312 51.69439      151.0  483.4323       42.22946 497.6730       63.85275 58.59894 2.585745 59.17363 3.883720 -0.5746880     4.665764 0.08 
1 1 1 14  1  20 o 43.16909 2.131730  262.2692       25.63130 32.00227      -41.1  244.3105       36.00124 280.7290       36.50017 41.48121 3.129466 44.51922 2.951175 -3.038013      4.301510 0.04 
1 1 1 14  1  21 o 28.16365 3.213602  113.8270       24.83470 31.00826      39.5   95.09503       29.68141 157.5519       45.34792 25.42509 4.333675 32.62051 5.146119 -7.195421      6.727799 0.02 
1 1 1 14  1  22 o 10.31733 4.023747  9.791211       16.73557 10.01918      -59.3  -11.66600      23.03227 33.79112       24.35875 9.206050 4.167954 15.35753 4.973171 -6.151478      6.488780 0.00 
1 1 1 14  1  23 o 27.47835 2.328905  107.4815       17.71116 14.09289      162.3  117.5853       25.38717 97.90115       24.72086 28.51104 3.244726 25.90755 3.505110 2.603487       4.776405 0.01 
1 1 1 14  1  24 o 18.49642 3.049203  50.18040       15.20881 18.98855      -151.1 56.29431       22.18159 44.75611       20.89319 19.26835 4.236019 17.14195 4.354623 2.126396       6.075080 0.01 
1 1 1 14  1  26 o 9.920208 3.501369  12.83343       12.08749 3.187104      -139.7 15.19160       17.08795 10.47177       17.10063 11.15924 4.131679 10.36305 4.059861 0.7961922      5.792516 0.00 
1 1 1 14  2  0  o 42.78441 2.685277  256.8573       31.93667 95.00508      19.1   0.000000       0.000000 256.8573       31.93667 ?        ?        42.78441 2.685277 ?              ?        0.07 
1 1 1 14  2  1  o 362.0283 3.855668  18331.54       389.9894 106.8406      -140.6 18354.84       552.1886 18308.34       550.8705 362.0353 5.459159 361.5774 5.453023 0.4578552      7.716079 0.59 
1 1 1 14  2  2  o 213.2694 2.429183  6357.344       144.7437 203.4708      -178.8 6379.521       205.3124 6335.430       204.0900 213.5823 3.440639 212.8435 3.432025 0.7387543      4.859711 0.64 
1 1 1 14  2  3  o 301.9714 3.272942  12752.91       276.1309 56.37870      164.7  12621.76       386.4132 12889.77       394.7359 300.2464 4.606418 303.4100 4.656568 -3.163574      6.550016 0.31 
1 1 1 14  2  4  o 223.6856 2.533312  6995.253       158.3207 76.44799      84.3   6946.564       222.4232 7045.255       225.4050 222.8179 3.572886 224.3929 3.595369 -1.574982      5.068747 0.33 
1 1 1 14  2  5  o 81.96123 1.766623  938.8440       40.45416 54.11278      139.1  915.9017       73.59321 948.7783       48.42709 80.84406 3.264924 82.35904 2.106313 -1.514977      3.885394 0.10 
1 1 1 14  2  6  o 54.16924 1.512912  410.3784       22.87450 39.23495      50.4   437.1091       32.60691 384.4757       32.09796 55.87893 2.092274 52.39558 2.197542 3.483341       3.034271 0.05 
1 1 1 14  2  7  o 181.2743 2.171739  4594.081       109.9904 57.27787      -65.7  4521.298       153.2997 4671.299       157.9022 179.7630 3.052321 182.7168 3.093136 -2.953751      4.345590 0.23 
1 1 1 14  2  8  o 123.6387 1.735004  2136.601       59.93299 122.9520      178.3  2167.839       85.45874 2106.366       84.07433 124.5057 2.456724 122.7280 2.451936 1.777748       3.470948 0.32 
1 1 1 14  2  9  o 63.86573 1.537580  570.0460       27.43573 61.31906      -6.6   592.8661       38.65768 546.8868       38.94387 65.08354 2.128818 62.49973 2.233825 2.583817       3.085748 0.09 
1 1 1 14  2  10 o 154.8514 2.300554  3353.280       99.53103 17.35532      149.3  3380.079       122.0201 3299.996       172.0550 155.4287 2.809890 153.3983 4.018002 2.030380       4.903042 0.06 
1 1 1 14  2  11 o 129.8977 2.085747  2359.333       75.69620 122.3377      4.3    2375.523       93.19701 2327.949       129.7600 130.3119 2.559807 128.8612 3.607743 1.450714       4.423620 0.29 
1 1 1 14  2  12 o 122.4863 1.790789  2097.396       61.28338 90.68690      83.3   2108.374       86.38947 2086.276       86.94881 122.7615 2.518766 122.1143 2.548509 0.6471863      3.583167 0.20 
1 1 1 14  2  13 o 176.9754 2.201037  4380.869       108.8306 81.90487      -124.8 4501.335       156.9186 4269.218       151.0677 179.2751 3.132878 174.5968 3.096879 4.678314       4.405177 0.26 
1 1 1 14  2  14 o 153.4174 2.366450  3293.451       101.4338 56.15130      123.2  3376.385       180.5992 3255.234       122.5973 155.0105 4.173872 152.4641 2.878079 2.546463       5.069965 0.15 
1 1 1 14  2  15 o 109.1238 2.091772  1666.026       63.77416 25.59975      -12.6  1751.404       115.1953 1628.294       76.58067 111.6441 3.698178 107.8419 2.541680 3.802238       4.487389 0.05 
1 1 1 14  2  16 o 76.60083 2.006011  821.6654       42.89470 35.94741      -67.3  755.2943       69.62009 862.2773       54.45921 73.26931 3.410317 78.42213 2.488697 -5.152817      4.221833 0.05 
1 1 1 14  2  17 o 105.8627 1.803985  1568.436       53.35644 41.99589      74.9   1592.619       75.80484 1544.691       75.11469 106.5786 2.545753 104.9602 2.561470 1.618317       3.611369 0.10 
1 1 1 14  2  18 o 82.39128 1.768864  950.4448       40.71801 48.01813      -123.3 937.5460       56.68649 964.1940       58.52546 81.70291 2.486204 82.84884 2.531380 -1.145927      3.548112 0.10 
1 1 1 14  2  19 o 85.82034 1.764099  1031.736       42.29841 28.92346      119.6  998.6758       58.24312 1068.633       61.53010 84.28508 2.476020 87.17788 2.528889 -2.892799      3.539202 0.07 
1 1 1 14  2  20 o 46.78303 2.848883  309.6517       37.06039 56.52203      -32.1  309.6517       37.06039 0.000000       0.000000 46.78303 2.848883 ?        ?        ?              ?        0.07 
1 1 1 14  2  21 o 11.76278 4.293856  16.38797       18.34957 42.54327      -171.8 24.94697       25.62616 7.381943       26.28687 14.13489 5.086260 11.89954 4.901073 2.235350       7.063325 0.01 
1 1 1 14  2  22 o 17.31788 3.821074  44.63636       17.99153 18.75517      150.4  33.14355       25.03776 56.90627       25.87038 15.29251 5.047618 19.39837 4.799848 -4.105851      6.965414 0.01 
1 1 1 14  2  23 o 24.16133 2.448414  83.45390       16.29994 6.513887      -32.3  83.24911       22.52952 83.67883       23.61173 23.86039 3.482174 23.87031 3.656760 -0.9920120E-02 5.049498 0.00 
1 1 1 14  2  24 o 8.494841 3.542869  2.765667       13.97760 34.03167      -146.2 -10.10798      20.48807 13.97469       19.11763 8.660931 3.925095 11.34854 4.333545 -2.687605      5.846878 0.01 
1 1 1 14  2  25 o 12.65004 3.483330  23.94935       12.70053 34.28263      71.6   10.83371       18.34765 36.01554       17.59830 10.67990 4.198899 15.38426 4.042429 -4.704366      5.828550 0.01 
1 1 1 14  2  26 o 16.81919 3.376844  42.41271       15.31634 17.59033      30.6   52.38362       29.78712 38.82891       17.85799 18.21420 5.439031 15.92776 4.014853 2.286442       6.760333 0.01 
1 1 1 14  2  27 o 13.90968 3.696353  29.42870       14.60856 26.61693      -111.7 61.95132       26.02447 14.46598       17.65203 19.86456 4.752864 11.09059 4.180445 8.773969       6.329758 0.01 
1 1 1 14  3  0  f 320.0209 3.972248  14324.53       355.1613 107.8906      21.8   14473.16       439.3069 14044.08       603.4475 321.5735 4.889641 316.4872 6.824526 5.086243       8.395400 0.54 
1 1 1 14  3  1  o 268.2958 2.941546  10063.20       220.4958 76.86741      -135.0 9939.221       307.7336 10194.01       316.0906 266.5401 4.132393 269.9290 4.191324 -3.388947      5.885904 0.38 
1 1 1 14  3  2  o 319.3693 3.440269  14265.00       306.9703 64.79619      -175.7 14267.13       433.9950 14262.87       434.2482 319.2077 4.866319 319.1595 4.869894 0.4818726E-01  6.884542 0.38 
1 1 1 14  3  3  o 88.52611 1.475950  1095.041       36.50513 55.56324      -52.4  1120.750       51.97710 1070.014       51.28202 89.54849 2.077509 87.49772 2.097769 2.050774       2.952402 0.10 
1 1 1 14  3  4  o 118.4497 1.938237  1960.925       64.14333 44.78780      -56.1  2041.491       116.6525 1926.008       76.79514 120.7445 3.461502 117.3772 2.341743 3.367310       4.179205 0.12 
1 1 1 14  3  5  o 65.31740 1.441237  596.1749       26.30118 45.34840      110.0  591.6244       36.58453 601.0425       37.83811 65.02678 2.016134 65.54012 2.068977 -0.5133362     2.888852 0.07 
1 1 1 14  3  6  o 203.7347 2.362960  5803.761       134.5031 5.095882      146.9  5707.268       187.1501 5906.848       193.4380 201.9441 3.317019 205.4387 3.370145 -3.494614      4.728688 0.02 
1 1 1 14  3  7  o 317.2853 3.965355  14100.98       351.5142 36.74551      141.2  14059.36       604.6948 14122.23       432.0037 315.9755 6.849706 317.3068 4.873010 -1.331268      8.406230 0.26 
1 1 1 14  3  8  o 153.7121 1.953600  3302.928       83.89858 54.82531      -57.3  3269.648       117.1387 3337.983       120.2224 152.8842 2.742377 154.4702 2.785671 -1.585999      3.909040 0.19 
1 1 1 14  3  9  o 151.0307 2.224749  3189.497       93.87653 50.33061      127.0  3118.573       156.8152 3229.111       117.1970 149.1635 3.765844 151.9269 2.761028 -2.763474      4.669567 0.17 
1 1 1 14  3  10 o 79.52586 1.783544  884.0513       39.62809 44.89135      43.8   909.6968       49.02248 835.6935       67.31677 80.62901 2.178167 77.20573 3.127250 3.423271       3.811050 0.07 
1 1 1 14  3  11 o 117.2307 2.039223  1921.578       66.79087 51.45663      -169.2 1981.187       81.09808 1795.901       117.7558 119.0119 2.438986 113.1511 3.729981 5.860802       4.456614 0.12 
1 1 1 14  3  12 o 168.7797 2.447599  3985.117       115.4174 47.37093      -95.2  3910.826       138.3033 4155.551       209.4799 167.1438 2.961633 172.0300 4.361923 -4.886108      5.272346 0.15 
1 1 1 14  3  13 o 32.00140 2.413928  144.0951       21.42348 125.0166      138.8  179.6331       30.05769 107.4006       30.54289 35.68637 3.043713 27.36418 4.122904 8.322186       5.124698 0.07 
1 1 1 14  3  14 o 125.9282 2.162369  2218.390       76.07882 58.02433      -96.9  2221.004       133.3820 2217.130       92.62328 125.7613 3.800478 125.8496 2.634252 -0.8836365E-01 4.624167 0.13 
1 1 1 14  3  15 o 39.46318 2.259580  218.6608       24.80912 47.88058      -8.6   224.9973       34.31799 211.7241       35.90671 39.94523 3.099237 38.70990 3.353070 1.235332       4.565999 0.04 
1 1 1 14  3  16 o 25.39748 3.213465  91.94292       22.29252 11.82508      -10.5  103.6169       31.40547 80.08744       31.64870 26.78948 4.344643 23.37911 4.996815 3.410364       6.621487 0.01 
1 1 1 14  3  17 o 96.63699 2.036411  1307.746       54.98189 105.4605      -70.6  1214.773       89.03199 1365.061       69.90437 92.86814 3.437309 98.63338 2.538813 -5.765244      4.273250 0.23 
1 1 1 14  3  18 o 70.14397 1.795008  689.4255       35.14882 70.00652      -171.8 680.1228       48.58546 699.6404       50.91199 69.56847 2.503755 70.54678 2.587429 -0.9783096     3.600497 0.12 
1 1 1 14  3  19 o 61.13804 2.123890  524.9484       36.22383 66.80948      31.0   496.1878       43.17277 593.3500       66.58007 59.35641 2.609722 64.66518 3.700668 -5.308773      4.528310 0.11 
1 1 1 14  3  20 o 68.68641 1.781100  661.9249       34.15099 30.30595      151.1  670.4100       48.63830 653.6741       47.96238 68.97454 2.528216 68.10781 2.524908 0.8667297      3.573099 0.06 
1 1 1 14  3  21 o 71.86225 1.975617  726.1694       39.62799 26.69008      -87.3  721.5556       48.33950 735.6241       69.19847 71.51552 2.422806 71.84708 3.457427 -0.3315659     4.221823 0.06 
1 1 1 14  3  22 o 48.63522 1.867297  333.1183       25.32606 25.95716      -177.2 346.3513       35.81788 319.8875       35.81503 49.40724 2.603961 47.44534 2.713160 1.961903       3.760565 0.04 
1 1 1 14  3  23 o 34.90013 1.978346  172.2113       19.21135 18.11141      37.8   164.8218       27.22317 179.5423       27.11506 33.90717 2.901528 35.44072 2.760151 -1.533546      4.004659 0.02 
1 1 1 14  3  24 o 17.55169 3.136096  45.44368       14.81425 18.08700      -76.4  66.98431       21.15883 24.73093       20.74824 21.21916 3.703714 13.36039 4.595356 7.858774       5.902101 0.01 
1 1 1 14  3  25 o 32.86279 1.823474  152.9313       16.67664 31.97913      127.3  172.8508       24.63957 136.0927       22.65401 34.72432 2.557684 30.75664 2.662499 3.967684       3.691971 0.03 
1 1 1 14  3  26 o 25.00545 2.524840  90.16406       17.39787 9.829266      -170.3 119.8540       31.68282 77.34631       20.81733 28.19950 4.144934 22.86381 3.358923 5.335690       5.335058 0.01 
1 1 1 14  3  27 o 17.45140 3.288806  45.57962       15.44736 22.19316      134.3  54.67528       26.73644 41.02200       18.92586 18.57457 5.029399 16.30470 4.145944 2.269867       6.517952 0.01 
1 1 1 14  4  0  o 103.0192 1.521947  1482.870       43.80551 91.90900      -95.2  1514.562       62.81758 1452.870       61.11806 104.1039 2.159750 101.9619 2.145462 2.142006       3.044261 0.18 
1 1 1 14  4  1  o 229.0434 2.571785  7333.053       164.5748 112.0210      130.9  7251.244       230.1465 7418.662       235.4311 227.6934 3.617789 230.3037 3.658914 -2.610291      5.145488 0.46 
1 1 1 14  4  2  o 161.8290 2.280292  3660.427       103.0998 108.6879      24.1   3641.826       125.4528 3699.128       180.9576 161.3957 2.782131 162.5909 3.983544 -1.195175      4.858897 0.33 
1 1 1 14  4  3  o 150.0959 3.855028  3154.857       161.5280 16.39997      -100.8 3154.857       161.5280 0.000000       0.000000 150.0959 3.855028 ?        ?        ?              ?        0.05 
1 1 1 14  4  4  o 113.7445 1.625840  1808.011       51.66768 42.76759      75.2   1759.768       71.55406 1860.568       74.68470 112.1967 2.282671 115.3640 2.317131 -3.167305      3.252642 0.11 
1 1 1 14  4  5  o 105.7245 1.586516  1562.082       46.86309 54.74429      -88.3  1578.466       66.13823 1545.562       66.41145 106.2571 2.227840 105.1425 2.260757 1.114548       3.174002 0.14 
1 1 1 14  4  6  o 67.24588 1.455867  631.9280       27.35257 105.0231      -32.7  628.4413       37.90835 635.7148       39.50584 67.01829 2.026890 67.40139 2.100449 -0.3831024     2.918932 0.17 
1 1 1 14  4  7  o 150.5896 1.920699  3169.945       80.81002 74.60495      -49.6  3163.298       113.6293 3176.747       114.9473 150.3839 2.704445 150.7014 2.730051 -0.3174896     3.842812 0.25 
1 1 1 14  4  8  o 96.07295 1.791019  1290.162       48.07420 79.09558      -161.8 1266.717       79.00836 1303.945       60.57912 95.09933 2.977283 96.56818 2.245319 -1.468857      3.729031 0.17 
1 1 1 14  4  9  o 117.7441 2.358609  1938.802       77.59004 32.93882      81.3   1928.817       107.1170 1949.824       112.5417 117.3362 3.270689 117.9584 3.418474 -0.6221466     4.731107 0.09 
1 1 1 14  4  10 o 152.2192 1.967484  3239.437       83.67416 54.41863      101.0  3121.448       114.2734 3375.820       122.8587 149.3651 2.738328 155.3235 2.831118 -5.958481      3.938739 0.17 
1 1 1 14  4  11 o 65.06971 1.614490  591.8240       29.35115 103.1507      -99.6  603.5947       40.51810 578.8273       42.57589 65.65966 2.211872 64.28574 2.374571 1.373917       3.245145 0.13 
1 1 1 14  4  12 o 77.44659 1.644364  838.4434       35.58041 2.215029      -88.9  889.2448       49.50713 784.1706       51.17070 79.70541 2.225329 74.82781 2.450946 4.877602       3.310472 0.00 
1 1 1 14  4  13 o 172.2719 3.101422  4156.891       149.2747 44.34866      71.3   4277.773       216.1649 4046.697       206.3869 174.4599 4.438453 169.6984 4.356652 4.761566       6.219347 0.14 
1 1 1 14  4  14 o 211.5573 2.497505  6264.295       147.6200 51.76565      -16.5  6189.284       205.9480 6343.558       211.7033 210.0904 3.508655 212.6801 3.562788 -2.589706      5.000412 0.20 
1 1 1 14  4  15 o 79.67940 1.753525  887.9079       39.03631 11.29517      -119.7 855.8838       53.55770 924.2009       57.01580 78.14821 2.456018 81.20389 2.516123 -3.055679      3.516092 0.02 
1 1 1 14  4  16 o 68.75542 1.791051  661.8149       34.37602 33.40661      -152.2 685.1164       47.76731 636.7827       49.50955 69.89097 2.450029 67.35574 2.635985 2.535233       3.598758 0.05 
1 1 1 14  4  17 o 91.07416 1.770612  1160.940       45.05360 19.89399      110.8  1184.749       63.56805 1136.909       63.86379 91.88529 2.478442 89.99906 2.542385 1.886230       3.550549 0.04 
1 1 1 14  4  18 o 72.79222 2.466969  744.5378       50.09927 7.620945      39.5   777.2560       69.83459 709.8429       71.91327 74.18942 3.377993 70.82854 3.646315 3.360878       4.970559 0.01 
1 1 1 14  4  19 o 26.40265 2.913208  99.33025       21.13281 47.29350      28.0   112.6797       29.49656 85.25117       30.29192 27.94565 3.882589 24.06452 4.673965 3.881124       6.076220 0.03 
1 1 1 14  4  20 o 15.26760 4.408069  34.08493       19.84784 82.18802      -168.0 17.34044       26.71182 54.72507       29.65677 13.25130 5.106573 19.17328 5.339513 -5.921974      7.388334 0.04 
1 1 1 14  4  21 o 43.20981 1.997620  262.9981       24.05079 40.30416      83.3   275.7553       33.60632 249.6042       34.43470 44.08914 2.741783 41.88398 2.961744 2.205158       4.036001 0.06 
1 1 1 14  4  22 o 47.91239 2.042756  323.8865       27.28207 25.40089      20.8   326.7568       34.27464 318.9232       45.07070 47.98840 2.565709 47.11602 3.447718 0.8723755      4.297630 0.04 
1 1 1 14  4  23 o 26.61625 2.299723  100.9216       16.93387 13.55947      -135.9 100.2732       23.23897 101.6557       24.72639 26.28539 3.232388 26.40693 3.432602 -0.1215343     4.714986 0.01 
1 1 1 14  4  24 o 34.48106 1.827991  168.1458       17.54733 47.39835      41.3   181.8972       25.45422 155.6927       24.22288 35.65868 2.572244 32.95138 2.653545 2.707306       3.695637 0.05 
1 1 1 14  4  25 o 8.629069 3.386448  6.751286       11.91570 23.06425      -152.4 2.116899       17.67709 10.61067       16.13146 9.284595 3.934586 10.21922 3.960246 -0.9346294     5.582519 0.01 
1 1 1 14  4  26 o 13.97950 3.826940  29.69389       15.38101 17.05284      -94.1  0.5393049      26.62393 44.29873       18.84375 10.93401 4.734189 16.99753 4.029693 -6.063515      6.216990 0.01 
1 1 1 14  4  27 o 17.23929 4.083368  45.78347       19.36282 8.624247      -173.4 26.94615       27.32655 64.77770       27.44012 14.16942 5.228681 20.24837 4.903243 -6.078956      7.168047 0.00 
1 1 1 14  5  0  o 117.6481 1.618054  1934.005       53.18495 143.7764      -19.6  1942.618       75.58244 1925.557       74.85263 117.8952 2.294637 117.3767 2.282519 0.5185318      3.236549 0.33 
1 1 1 14  5  1  o 172.4656 2.395502  4157.603       115.4277 96.26777      36.0   4077.252       199.4125 4198.090       141.5523 170.6875 4.181573 173.2782 2.923897 -2.590683      5.102424 0.33 
1 1 1 14  5  2  f 214.0955 2.436385  6407.576       145.7352 57.64160      -153.0 6328.380       203.5891 6490.805       208.7076 212.6971 3.425958 215.4057 3.467928 -2.708664      4.874804 0.25 
1 1 1 14  5  3  o 84.90765 1.674207  1007.475       39.71611 111.8149      159.6  1011.915       48.30486 998.2106       69.77494 85.08714 2.031965 84.43148 2.962496 0.6556549      3.592389 0.20 
1 1 1 14  5  4  o 208.2732 3.381598  6070.027       196.7733 104.3658      100.1  6070.027       196.7733 0.000000       0.000000 208.2732 3.381598 ?        ?        ?              ?        0.47 
1 1 1 14  5  5  o 129.1933 1.744334  2332.812       62.96231 63.96514      5.6    2293.752       87.34536 2375.061       90.84184 128.0763 2.440957 130.3237 2.494891 -2.247391      3.490381 0.20 
1 1 1 14  5  6  o 140.0834 1.830781  2742.885       71.65295 60.87277      -89.9  2732.782       100.4665 2753.343       102.2214 139.7856 2.572458 140.3082 2.607642 -0.5226288     3.662968 0.20 
1 1 1 14  5  7  o 205.4669 2.750961  5905.567       157.9200 46.32928      18.3   5919.393       193.6477 5878.118       272.8617 205.6365 3.370554 204.7068 4.770891 0.9297180      5.841407 0.22 
1 1 1 14  5  8  o 208.1447 2.414937  6058.982       140.4372 17.56099      93.1   6108.780       199.5774 6010.141       197.6529 208.8805 3.419816 207.1879 3.414507 1.692566       4.832598 0.08 
1 1 1 14  5  9  o 129.8448 2.046763  2357.217       74.25112 45.40981      173.9  2389.060       125.8448 2340.212       91.96465 130.5712 3.452696 129.3456 2.544828 1.225586       4.289203 0.14 
1 1 1 14  5  10 o 82.18759 1.573138  944.1135       36.12301 32.43825      -94.0  969.4155       50.65596 917.9345       51.52646 83.23279 2.180215 80.98448 2.279555 2.248306       3.154316 0.05 
1 1 1 14  5  11 o 41.41132 1.861784  240.2388       21.48559 71.39009      41.3   244.7831       28.97833 234.6908       32.01913 41.75573 2.495354 40.85342 2.822593 0.9023094      3.767470 0.06 
1 1 1 14  5  12 o 150.3579 2.821823  3164.582       118.5405 27.43219      -31.2  3131.941       168.0977 3196.871       167.1892 149.3689 4.031699 150.9218 3.968464 -1.552841      5.657146 0.08 
1 1 1 14  5  13 o 28.13820 2.680551  111.8335       20.81893 116.9625      64.9   120.0514       27.42915 100.6653       31.97591 29.06415 3.444780 26.40606 4.495092 2.658098       5.663247 0.06 
1 1 1 14  5  14 o 64.47356 2.047424  582.0569       36.83403 62.41618      177.6  568.9374       43.56859 614.9299       68.96571 63.70926 2.452290 66.09288 3.750192 -2.383617      4.480811 0.08 
1 1 1 14  5  15 o 176.3113 2.586563  4353.800       127.4131 71.91712      -94.9  4298.780       219.0928 4381.916       156.6211 174.6813 4.492950 176.7644 3.171352 -2.083130      5.499461 0.25 
1 1 1 14  5  16 o 75.46545 1.759057  796.7871       37.08847 81.48911      60.5   804.0106       51.28694 788.8684       53.69815 75.71584 2.427565 74.98126 2.567064 0.7345734      3.533113 0.13 
1 1 1 14  5  17 o 115.7710 2.120226  1877.810       68.57926 98.98148      -169.9 1921.045       84.23943 1792.845       118.0923 117.0146 2.576704 112.7093 3.755415 4.305321       4.554398 0.28 
1 1 1 14  5  18 o 88.96610 1.737962  1108.389       43.19919 31.33441      -25.7  1105.269       60.13876 1111.715       62.09389 88.70487 2.428875 88.94865 2.501094 -0.2437744     3.486389 0.08 
1 1 1 14  5  19 o 73.27833 2.023310  753.7612       41.38404 29.67439      36.1   738.1068       68.70451 762.6752       51.84453 72.19083 3.416065 73.61210 2.524562 -1.421265      4.247695 0.06 
1 1 1 14  5  20 o 60.13447 1.823622  507.7675       30.60322 22.62786      -101.7 511.3570       42.77773 504.0046       43.79932 60.19996 2.549146 59.74557 2.630369 0.4543915      3.662921 0.04 
1 1 1 14  5  21 o 63.73405 1.725880  570.6277       30.70386 38.13125      -132.3 582.7642       43.24052 558.2856       43.60540 64.23851 2.413558 62.85162 2.488124 1.386890       3.466413 0.08 
1 1 1 14  5  22 f 20.28736 3.153720  59.95025       17.29511 58.46274      79.0   47.44596       23.52433 74.66001       25.51470 17.72050 4.682059 22.38080 4.235487 -4.660294      6.313559 0.04 
1 1 1 14  5  23 o 12.97790 3.992645  24.58556       15.88646 8.095417      -67.7  21.85611       19.99609 29.25691       26.15948 12.82204 4.505280 14.65784 5.152825 -1.835801      6.844645 0.00 
1 1 1 14  5  24 o 9.884541 3.583043  12.02239       12.74609 13.34018      179.7  32.12463       17.81525 -9.058554      18.24378 14.59160 4.164824 8.174221 3.704266 6.417383       5.573809 0.00 
1 1 1 14  5  25 o 20.91729 3.369383  64.86958       19.02217 11.23864      -154.2 81.98428       28.53480 51.18050       25.51981 23.07822 4.587120 18.09603 4.919458 4.982193       6.726272 0.01 
1 1 1 14  5  26 o 17.67617 3.322295  46.74765       15.80511 11.69800      102.9  57.61626       28.42855 41.88539       19.01460 19.03536 5.199463 16.48887 4.135317 2.546490       6.643438 0.01 
1 1 1 14  6  0  o 212.5663 2.802002  6317.249       166.4078 64.49763      101.6  6697.388       306.7243 6158.687       198.0963 218.6693 5.020531 209.8424 3.378877 8.826904       6.051656 0.29 
1 1 1 14  6  1  o 240.4621 2.675860  8084.120       179.7715 53.76664      13.2   8052.781       253.3028 8115.925       255.1783 239.8972 3.779236 240.8345 3.792400 -0.9373474     5.353963 0.26 
1 1 1 14  6  2  o 25.50918 1.824230  91.40539       12.91548 58.38398      -164.9 92.84103       17.23134 89.56480       19.51080 25.65518 2.433074 25.15026 2.825464 0.5049229      3.728685 0.03 
1 1 1 14  6  3  o 229.2505 2.580971  7348.898       165.3120 26.42846      -50.1  7270.467       231.2588 7430.854       236.3987 227.9158 3.631725 230.4111 3.672239 -2.495239      5.164762 0.15 
1 1 1 14  6  4  o 173.8855 2.409757  4227.819       117.0705 63.25090      -31.7  4262.017       144.0460 4161.280       200.9307 174.5460 2.953796 172.3496 4.172777 2.196396       5.112434 0.27 
1 1 1 14  6  5  o 67.56810 2.127901  638.9053       40.12011 90.97079      -175.5 0.000000       0.000000 638.9053       40.12011 ?        ?        67.56810 2.127901 ?              ?        0.15 
1 1 1 14  6  6  o 38.56743 1.790969  208.3566       19.24563 60.79868      166.5  185.6508       22.16730 277.8643       38.78477 36.37354 2.191470 44.44907 3.143389 -8.075531      3.831897 0.06 
1 1 1 14  6  7  o 132.2635 1.786328  2445.258       66.01038 97.38702      -135.4 2389.722       91.06685 2506.742       95.81993 130.7153 2.493578 133.8731 2.561838 -3.157806      3.575045 0.29 
1 1 1 14  6  8  o 54.60389 1.718111  417.1690       26.17850 83.77575      43.2   397.0308       39.75911 432.5810       34.78204 53.20613 2.683295 55.57414 2.244740 -2.368004      3.498418 0.11 
1 1 1 14  6  9  o 86.89768 1.556119  1055.401       37.77998 48.07792      -147.5 1057.798       52.51315 1052.830       54.39443 86.97579 2.161020 86.73892 2.246442 0.2368698      3.117132 0.09 
1 1 1 14  6  10 o 86.71423 1.593010  1051.013       38.59399 41.16386      -178.7 1074.159       53.68158 1026.250       55.52541 87.61417 2.194735 85.62785 2.323097 1.986320       3.195879 0.07 
1 1 1 14  6  11 o 90.32777 3.373363  1144.495       84.98289 32.82667      -141.7 0.000000       0.000000 1144.495       84.98289 ?        ?        90.32777 3.373363 ?              ?        0.06 
1 1 1 14  6  12 o 40.74559 2.202238  232.8979       24.97691 44.11838      148.5  232.7182       29.36773 233.3678       47.48517 40.69654 2.596408 40.55533 4.254063 0.1412048      4.983812 0.04 
1 1 1 14  6  13 o 105.1483 1.726920  1545.893       50.73237 16.18909      -57.2  1524.131       69.66355 1570.468       74.02801 104.3623 2.389193 105.9280 2.501350 -1.565720      3.459045 0.03 
1 1 1 14  6  14 f 136.9216 1.918247  2622.243       73.38166 61.56091      160.4  2592.994       101.5126 2654.255       106.2008 136.0755 2.670110 137.6619 2.761234 -1.586380      3.841080 0.16 
1 1 1 14  6  15 o 127.8609 2.157642  2288.198       77.07754 54.19402      -49.1  2299.329       93.71764 2264.928       135.4982 128.1132 2.618284 126.8906 3.826394 1.222610       4.636454 0.14 
1 1 1 14  6  16 o 83.22117 1.963843  969.4818       45.66162 52.77358      141.0  944.0207       54.26267 1031.249       84.51646 82.04890 2.369587 85.56198 3.543157 -3.513084      4.262500 0.10 
1 1 1 14  6  17 o 52.21657 1.937065  382.4034       28.21045 28.95939      -77.0  394.4922       38.11221 367.7537       41.95531 52.95592 2.583757 51.06990 2.953025 1.886013       3.923793 0.04 
1 1 1 14  6  18 o 81.10463 1.730082  921.2646       39.20335 52.28730      -53.2  907.3556       53.99746 936.7683       57.00885 80.35834 2.407808 81.63257 2.502541 -1.274231      3.472787 0.12 
1 1 1 14  6  19 o 15.93036 4.277344  37.37259       19.43668 41.58442      127.8  35.35815       26.60324 39.67908       28.46651 15.93011 5.200068 16.75140 5.371832 -0.8212862     7.476449 0.02 
1 1 1 14  6  20 o 38.93650 2.211636  213.8612       23.96027 32.14666      113.8  225.9498       33.40549 201.0528       34.38566 39.86142 3.022054 37.51937 3.314327 2.342056       4.485262 0.04 
1 1 1 14  6  21 o 16.08219 3.916071  38.52672       17.42907 49.90019      6.6    54.08352       23.39674 19.12996       26.12520 18.98382 4.483320 13.31662 5.070523 5.667192       6.768335 0.03 
1 1 1 14  6  22 o 67.88216 1.641968  647.3824       31.14090 13.17443      3.6    634.8842       42.86168 661.3560       45.32090 67.00574 2.292908 68.35935 2.376572 -1.353615      3.302351 0.03 
1 1 1 14  6  23 o 58.07479 1.602584  474.6294       25.97789 26.98821      -110.5 474.3882       35.52711 474.9064       38.08241 57.87241 2.201253 57.84428 2.361387 0.2812576E-01  3.228260 0.05 
1 1 1 14  6  24 o 9.054070 3.826222  2.115450       16.63974 28.14260      -57.8  2.115450       16.63974 0.000000       0.000000 9.054070 3.826222 ?        ?        ?              ?        0.01 
1 1 1 14  6  25 o 14.05738 3.742914  29.97220       14.96054 24.24637      94.9   12.09235       25.43249 39.43293       18.49989 12.02307 4.870255 16.03511 4.110575 -4.012035      6.373085 0.01 
1 1 1 14  6  26 o 9.704352 3.730514  9.983995       14.23081 7.046983      -97.0  -3.109024      24.45442 16.68823       17.49895 10.12899 4.457848 11.44970 4.191006 -1.320713      6.118573 0.00 
1 1 1 14  7  0  o 219.7449 2.481967  6750.560       152.3792 95.56406      -138.4 6821.174       217.8534 6682.920       213.2148 220.8076 3.531340 218.5621 3.491659 2.245499       4.966089 0.42 
1 1 1 14  7  1  o 191.2240 2.556524  5112.551       136.5850 80.70677      -145.5 5076.036       232.4877 5131.797       168.7841 190.3831 4.370799 191.5407 3.153985 -1.157639      5.389945 0.32 
1 1 1 14  7  2  o 178.4342 2.117759  4450.617       105.5761 18.15902      -65.4  4411.323       148.0325 4491.295       150.6153 177.5878 2.983547 179.1884 3.008489 -1.600571      4.237046 0.08 
1 1 1 14  7  3  o 95.13055 1.507043  1264.678       40.05498 62.83720      45.7   1246.773       55.91297 1283.554       57.40924 94.43784 2.119121 95.81988 2.144447 -1.382034      3.014851 0.15 
1 1 1 14  7  4  o 153.8275 1.923593  3307.731       82.67189 18.03102      160.1  3235.755       114.2239 3386.916       119.8073 152.0977 2.687965 155.6048 2.755810 -3.507111      3.849629 0.07 
1 1 1 14  7  5  o 96.33164 1.764416  1297.076       47.48767 108.1258      -52.5  1287.982       57.16588 1317.325       85.29887 95.98081 2.131776 96.96933 3.152649 -0.9885178     3.805742 0.25 
1 1 1 14  7  6  o 123.9606 1.975793  2148.170       68.42832 100.9092      136.9  2081.139       81.60440 2306.942       125.5924 121.9902 2.394296 128.3107 3.506687 -6.320511      4.246117 0.30 
1 1 1 14  7  7  o 269.2600 4.205593  10163.83       316.3807 63.45079      172.6  10163.83       316.3807 0.000000       0.000000 269.2600 4.205593 ?        ?        ?              ?        0.38 
1 1 1 14  7  8  o 234.4056 2.661515  7687.021       174.3042 19.68826      112.1  7561.464       242.5724 7821.061       250.6319 232.3169 3.737229 236.2601 3.796952 -3.943192      5.327637 0.11 
1 1 1 14  7  9  o 113.1225 1.988163  1789.183       62.83645 51.75793      12.5   1961.282       117.0905 1719.573       74.46790 118.2737 3.547430 110.8779 2.403883 7.395767       4.285197 0.13 
1 1 1 14  7  10 o 69.62978 2.304141  678.8674       44.76271 39.01618      -129.3 0.000000       0.000000 678.8674       44.76271 ?        ?        69.62978 2.304141 ?              ?        0.06 
1 1 1 14  7  11 o 63.40784 1.589915  562.3649       28.14394 32.56308      -11.1  550.7057       37.80122 576.8659       42.15721 62.71266 2.160672 64.17265 2.355312 -1.459991      3.196248 0.04 
1 1 1 14  7  12 o 144.4376 2.219573  2918.431       89.56957 40.16735      -112.2 2992.531       152.3336 2879.276       110.7338 146.0253 3.736920 143.4102 2.763689 2.615082       4.647853 0.11 
1 1 1 14  7  13 o 51.60227 1.839643  372.8508       26.47998 44.88209      23.3   358.3682       34.56802 393.4177       41.19407 50.54172 2.455360 52.92952 2.795559 -2.387802      3.720745 0.04 
1 1 1 14  7  14 o 95.86459 1.726155  1285.214       46.23266 53.98643      162.4  1284.130       63.06324 1286.472       67.97885 95.77867 2.356658 95.81652 2.541595 -0.3784943E-01 3.466055 0.11 
1 1 1 14  7  15 o 84.90327 1.971914  1008.760       46.77601 29.18196      131.6  1039.820       56.78718 943.2107       82.49513 86.13574 2.361926 81.85161 3.616294 4.284134       4.319291 0.05 
1 1 1 14  7  16 f 41.73162 2.399177  244.8927       27.85505 42.71940      -65.3  259.7894       33.15055 209.1143       51.37558 42.93951 2.778178 38.11759 4.940238 4.821918       5.667824 0.04 
1 1 1 14  7  17 o 99.44490 1.754417  1384.653       48.74456 33.35223      77.5   1413.909       68.25181 1354.195       69.63957 100.3839 2.433545 98.18953 2.540651 2.194366       3.518103 0.09 
1 1 1 14  7  18 o 20.31521 3.626323  60.04373       19.82732 18.31918      144.5  18.64448       25.87704 118.9047       30.85546 13.35080 5.055022 28.71392 3.950789 -15.36312      6.415761 0.01 
1 1 1 14  7  19 o 25.78107 2.957312  94.95534       20.91626 36.53548      -65.3  74.59416       27.63064 122.2831       32.01041 22.46244 4.558702 29.05491 4.053498 -6.592474      6.100214 0.03 
1 1 1 14  7  20 o 17.08792 3.960683  43.32615       18.53938 19.87505      72.2   48.62159       24.16819 35.75484       28.89871 18.03912 4.735961 16.09063 5.425360 1.948492       7.201657 0.01 
1 1 1 14  7  21 f 47.23431 1.818349  314.0475       23.95155 29.93728      138.5  324.0575       32.23203 301.7042       35.79224 47.84425 2.419127 46.05771 2.794630 1.786545       3.696232 0.05 
1 1 1 14  7  22 o 69.05514 1.621737  670.0775       31.28868 43.36164      -40.3  670.7310       42.89624 669.3347       45.73810 68.87368 2.232179 68.74337 2.385035 0.1303101      3.266652 0.10 
1 1 1 14  7  23 o 33.75102 2.229265  161.9596       20.90358 16.88659      -175.6 153.2114       24.02930 189.1769       42.38420 32.70367 2.652621 35.67297 4.341920 -2.969299      5.088091 0.02 
1 1 1 14  7  24 o 17.42832 3.319317  45.23070       15.57266 6.545233      47.4   35.36802       27.23359 50.02230       18.98224 15.54186 5.266647 18.18789 3.855402 -2.646037      6.526997 0.00 
1 1 1 14  7  25 o 14.28132 4.277730  30.92830       18.40366 15.70227      74.5   7.923429       26.15943 53.47216       25.89598 11.63609 4.849387 18.44102 4.930857 -6.804937      6.915916 0.01 
1 1 1 14  7  26 o 10.80920 4.225189  11.99565       18.48738 4.651726      147.9  -12.38072      26.31572 35.74996       25.97778 9.680803 4.411187 15.37683 5.143499 -5.696028      6.775999 0.00 
1 1 1 14  8  0  o 122.7876 1.654524  2106.956       56.75946 57.89591      19.1   2088.046       79.89602 2126.224       80.64929 122.2120 2.339917 123.3241 2.340678 -1.112152      3.309681 0.16 
1 1 1 14  8  1  o 61.02895 1.373432  520.4470       23.41821 37.36067      -112.6 525.4147       33.15611 515.5018       33.08073 61.28023 1.939006 60.69811 1.953237 0.5821228      2.752250 0.06 
1 1 1 14  8  2  o 98.76730 1.710431  1363.381       47.19865 66.59001      165.5  1237.117       73.88828 1450.418       61.34585 94.00182 2.816557 101.8566 2.155684 -7.854813      3.546825 0.17 
1 1 1 14  8  3  o 151.4761 1.900375  3207.363       80.42559 42.30713      -8.5   3110.519       110.7605 3315.372       116.9714 149.1259 2.658404 153.9538 2.719433 -4.827820      3.802950 0.17 
1 1 1 14  8  4  o 264.3971 3.371519  9786.245       249.0538 48.09019      -76.1  9914.269       308.5075 9546.690       422.0102 265.9754 4.151580 260.6013 5.796094 5.374054       7.129539 0.32 
1 1 1 14  8  5  o 72.63855 1.440432  737.3741       29.23282 44.03077      99.6   697.5295       39.48466 785.7070       43.48751 70.60727 2.003584 74.93649 2.079124 -4.329216      2.887404 0.08 
1 1 1 14  8  6  o 33.35978 1.725973  155.9717       16.03204 42.29597      157.1  161.8122       20.81813 147.4602       25.13162 33.94610 2.206997 32.34299 2.809012 1.603104       3.572308 0.04 
1 1 1 14  8  7  o 68.98885 1.703010  665.2764       32.82516 41.03902      140.8  634.8336       38.75901 742.4991       61.73095 67.35092 2.062197 72.77137 3.042923 -5.420448      3.675873 0.07 
1 1 1 14  8  8  o 148.8324 3.945449  3107.115       163.9161 56.94458      -111.3 3107.115       163.9161 0.000000       0.000000 148.8324 3.945449 ?        ?        ?              ?        0.19 
1 1 1 14  8  9  o 57.36287 1.540614  460.2492       24.66846 22.71044      38.6   454.5645       32.74947 467.7046       37.50507 56.97858 2.060618 57.77940 2.328071 -0.8008194     3.109029 0.03 
1 1 1 14  8  10 o 42.14279 1.973310  248.8834       23.16978 104.2280      53.4   262.5475       27.01151 210.8331       45.07508 43.26756 2.242124 38.53096 4.258079 4.736603       4.812313 0.09 
1 1 1 14  8  11 o 154.8439 2.002220  3353.064       86.61973 41.39515      -129.6 3293.032       119.6574 3419.156       125.5528 153.3728 2.792417 156.2723 2.875633 -2.899521      4.008349 0.13 
1 1 1 14  8  12 o 71.11043 2.208650  708.1241       43.82724 20.99188      60.5   708.1241       43.82724 0.000000       0.000000 71.11043 2.208650 ?        ?        ?              ?        0.03 
1 1 1 14  8  13 o 107.0970 1.987453  1604.395       59.46823 35.22023      65.1   1602.828       95.05866 1605.402       76.22686 106.8865 3.186715 107.0850 2.547820 -0.1984558     4.080017 0.08 
1 1 1 14  8  14 f 148.5365 2.303151  3088.637       95.57984 61.98847      42.9   3235.582       120.0328 2834.024       158.0023 151.9473 2.827458 141.9277 3.988563 10.01959       4.889085 0.20 
1 1 1 14  8  15 o 144.6146 1.975865  2927.153       79.83259 45.17993      -105.1 2922.718       111.1848 2931.873       114.6978 144.3730 2.756440 144.5824 2.839415 -0.2093506     3.957302 0.14 
1 1 1 14  8  16 o 142.4333 2.316400  2843.858       92.17984 29.75735      60.7   2942.878       164.3281 2798.394       111.3485 144.3128 4.079740 141.1718 2.823095 3.140930       4.961264 0.11 
1 1 1 14  8  17 o 64.89653 2.102648  591.0502       38.07372 21.90684      -178.8 577.6903       64.56891 598.1714       47.14127 63.86671 3.633571 65.20911 2.592679 -1.342400      4.463723 0.04 
1 1 1 14  8  18 o 103.5197 1.773105  1501.650       51.28241 37.84090      135.9  1610.170       73.62458 1399.383       71.47186 107.0420 2.461829 99.73179 2.567154 7.310196       3.556808 0.11 
1 1 1 14  8  19 o 23.63186 3.055564  80.17044       19.70261 61.60316      -28.1  79.33453       26.37191 81.22644       29.64113 23.24120 4.216607 23.40821 4.695764 -0.1670074     6.311099 0.04 
1 1 1 14  8  20 o 31.89997 2.366187  144.1660       20.93856 19.80364      170.5  170.3851       27.90357 110.3756       31.67730 34.57697 2.915572 27.42258 4.273818 7.154390       5.173594 0.02 
1 1 1 14  8  21 o 18.74449 3.357141  51.60705       16.93573 22.84473      -115.5 53.24326       21.72006 49.06952       27.04875 18.83820 4.230529 18.01850 5.128221 0.8197002      6.648009 0.01 
1 1 1 14  8  22 o 44.29360 1.999645  277.2304       24.68217 13.37890      -49.6  286.9677       28.95075 251.3192       47.22652 44.98095 2.311422 41.39762 4.138610 3.583328       4.740334 0.02 
1 1 1 14  8  23 o 13.09290 4.110610  25.07488       16.74470 28.12054      116.7  33.84024       24.72571 17.64933       22.75769 15.20219 5.015989 12.45227 4.734582 2.749920       6.897566 0.01 
1 1 1 14  8  24 o 8.482853 3.569443  2.192723       14.38135 30.48611      -149.4 28.51212       24.34608 -11.91287      17.82324 14.23353 4.973450 7.769353 3.573760 6.464176       6.124293 0.01 
1 1 1 14  8  25 o 14.76649 3.672733  33.18732       15.08932 23.57342      43.4   74.82283       27.18227 14.64250       18.14116 21.95889 4.579121 11.20202 4.234527 10.75687       6.236952 0.01 
1 1 1 14  8  26 o 10.16076 4.103959  8.356960       18.00002 24.44256      -157.3 2.348956       25.37986 14.43748       25.53257 10.83472 4.656163 12.24954 4.908621 -1.414817      6.765679 0.01 
1 1 1 14  9  0  o 156.5434 1.924101  3425.419       84.15374 84.44926      -129.8 3391.396       118.3552 3460.208       119.6786 155.7169 2.720449 157.2885 2.723382 -1.571640      3.849370 0.35 
1 1 1 14  9  1  o 89.05773 1.447906  1108.366       36.02656 36.97900      137.4  1154.503       51.96364 1065.664       49.99204 90.87579 2.046636 87.30924 2.049414 3.566544       2.896346 0.09 
1 1 1 14  9  2  o 61.50148 1.608410  529.0012       27.61343 66.85416      42.2   542.5214       33.57289 500.7286       48.54883 62.26719 1.932166 59.75229 2.916941 2.514904       3.498830 0.11 
1 1 1 14  9  3  o 138.4791 3.458235  2685.066       133.7980 33.50348      -11.5  2685.066       133.7980 0.000000       0.000000 138.4791 3.458235 ?        ?        ?              ?        0.13 
1 1 1 14  9  4  o 321.8441 3.474641  14504.67       312.4397 92.99185      39.8   14526.72       442.3452 14482.72       441.3694 321.7032 4.921472 321.2167 4.918054 0.4865417      6.957596 0.62 
1 1 1 14  9  5  o 66.72151 1.433768  622.1504       26.72732 29.35569      174.0  630.7638       37.00301 612.7547       38.64683 67.14016 1.974768 66.16703 2.093187 0.9731293      2.877697 0.05 
1 1 1 14  9  6  o 89.74451 1.511006  1125.664       37.88655 80.93916      -19.8  1109.969       51.96420 1143.475       55.35583 89.09690 2.087521 90.42738 2.191051 -1.330482      3.026293 0.18 
1 1 1 14  9  7  o 141.3324 2.187783  2793.356       86.38866 99.23829      60.8   2784.372       153.6017 2797.513       104.4790 140.8875 3.905999 141.4028 2.644602 -0.5152893     4.717070 0.34 
1 1 1 14  9  8  o 38.25408 1.923070  205.1169       20.48748 110.2036      -98.3  197.3700       23.58020 228.9754       41.38144 37.49799 2.261265 40.25137 3.721851 -2.753384      4.354939 0.10 
1 1 1 14  9  9  o 97.54683 1.611359  1330.102       43.91535 16.81044      59.6   1310.670       59.76651 1352.904       64.74292 96.80443 2.209794 98.34364 2.356325 -1.539207      3.230396 0.04 
1 1 1 14  9  11 o 101.1520 1.662652  1430.477       46.98797 21.45744      -126.6 1385.480       63.41513 1485.257       69.96934 99.51292 2.280881 103.0233 2.430869 -3.510376      3.333398 0.05 
1 1 1 14  9  12 f 109.7543 2.552076  1686.363       78.25750 61.17148      161.6  0.000000       0.000000 1686.363       78.25750 ?        ?        109.7543 2.552076 ?              ?        0.14 
1 1 1 14  9  13 o 118.3271 2.034662  1958.893       67.26472 113.3960      -10.7  1930.874       80.75291 2022.393       121.5659 117.4364 2.461186 119.9764 3.630825 -2.539955      4.386380 0.27 
1 1 1 14  9  14 o 83.11339 1.910294  966.5372       44.35902 43.07786      -155.9 953.7142       67.91157 976.0794       58.58329 82.41621 2.954087 83.43603 2.515972 -1.019814      3.880302 0.08 
1 1 1 14  9  15 o 56.82621 1.809699  452.3823       28.69537 17.86825      -136.4 465.9666       38.48456 435.3735       43.06311 57.61346 2.396076 55.63875 2.779036 1.974716       3.669363 0.02 
1 1 1 14  9  16 f 39.30106 2.719769  217.9373       29.67974 37.20662      166.5  216.1803       49.89506 218.8994       36.92237 38.76149 4.703424 39.27931 3.397837 -0.5178261     5.802369 0.04 
1 1 1 14  9  17 f 88.23145 1.716521  1090.322       42.31394 42.05470      0.6    1103.379       58.03097 1075.499       61.83158 88.62804 2.345632 87.46025 2.533067 1.167786       3.452306 0.11 
1 1 1 14  9  18 o 43.08210 2.009881  260.9703       24.12567 10.50194      -58.4  270.7058       32.01616 248.1786       36.69893 43.78091 2.629540 41.80862 3.165304 1.972286       4.115049 0.01 
1 1 1 14  9  19 o 22.31882 3.514269  72.37559       21.18992 25.17406      -169.4 67.20985       25.04123 85.40268       39.76612 21.29592 4.355732 23.70513 5.999919 -2.409210      7.414272 0.02 
1 1 1 14  9  20 o 34.18539 2.152490  165.1944       20.45418 20.24072      -142.1 167.0793       26.64948 162.4921       31.90895 34.24043 2.810441 33.59702 3.448278 0.6434135      4.448505 0.02 
1 1 1 14  9  21 o 31.71708 2.505198  143.2685       22.01950 39.05554      71.4   129.7273       24.47765 200.7116       50.41499 30.05749 2.952857 36.62490 5.062088 -6.567411      5.860384 0.04 
1 1 1 14  9  22 o 22.52707 2.599623  73.02109       16.06184 36.10543      -86.8  100.6713       21.29977 36.57059       24.45555 26.40246 2.937143 15.70527 4.972635 10.69719       5.775284 0.03 
1 1 1 14  9  23 o 28.59322 2.442863  117.1182       19.32844 37.61334      89.3   146.5328       31.22963 98.85507       24.60782 31.57857 3.604132 25.91258 3.487462 5.665989       5.015193 0.04 
1 1 1 14  9  24 o 9.927427 3.808340  10.47982       14.80958 9.367242      172.1  51.60064       25.74011 -9.868037      18.10668 18.13598 4.944931 8.026661 3.658067 10.10932       6.150919 0.00 
1 1 1 14  9  25 o 27.41196 2.897046  109.4573       21.85211 12.32701      -100.2 133.9478       30.92662 85.03983       30.88052 29.95071 3.779871 23.25503 4.907352 6.695677       6.194314 0.01 
1 1 1 14  9  26 o 8.375619 3.718067  -4.290982      17.36781 13.37618      67.6   11.33992       23.57592 -22.84025      25.68267 11.54211 4.684117 8.758409 4.115454 2.783698       6.235216 0.00 
1 1 1 14  10 0  o 182.0777 2.141853  4635.255       108.9576 119.6998      -110.2 4609.341       153.6097 4661.496       154.5733 181.4889 3.029408 182.5126 3.031314 -1.023666      4.285578 0.54 
1 1 1 14  10 1  o 69.71112 1.593773  679.2080       31.04127 44.53468      -29.5  691.7724       37.87609 653.5062       54.17222 70.31831 1.929730 68.28300 2.845812 2.035316       3.438387 0.09 
1 1 1 14  10 2  o 87.89046 1.458044  1079.574       35.80331 58.19975      84.6   1042.872       49.63152 1119.397       51.69877 86.36504 2.056879 89.47723 2.068030 -3.112183      2.916762 0.15 
1 1 1 14  10 3  o 87.73984 1.471460  1075.892       36.07083 55.07832      -102.8 1072.511       50.63500 1079.376       51.39725 87.58273 2.069291 87.86166 2.093774 -0.2789230     2.943782 0.13 
1 1 1 14  10 4  o 99.34876 1.543362  1379.510       42.83917 50.65482      55.9   1438.037       61.34691 1323.807       59.84835 101.4096 2.165223 97.29694 2.201619 4.112694       3.087931 0.14 
1 1 1 14  10 5  o 167.6741 2.340615  3932.223       109.6495 38.78365      -74.9  3913.016       184.8308 3942.653       136.2066 167.0761 3.959579 167.8415 2.904611 -0.7653961     4.910706 0.17 
1 1 1 14  10 6  o 166.9765 2.393598  3899.914       111.6651 72.76462      104.5  3979.856       199.4742 3863.428       134.7587 168.3926 4.243255 166.1428 2.903116 2.249756       5.141332 0.31 
1 1 1 14  10 7  o 105.9897 1.614842  1570.274       47.81946 116.8584      57.6   1560.860       66.12134 1580.597       69.24030 105.6415 2.240249 106.3021 2.331343 -0.6606140     3.233246 0.29 
1 1 1 14  10 8  o 161.5729 2.018213  3650.539       91.10590 124.8320      158.6  3660.205       128.0341 3640.625       129.6679 161.7074 2.833902 161.2693 2.877863 0.4381104      4.038948 0.42 
1 1 1 14  10 9  f 26.05991 2.191258  95.65875       15.80664 76.81042      -26.8  87.88783       19.24427 111.7724       27.71162 24.89894 2.815717 28.00683 3.626562 -3.107897      4.591319 0.05 
1 1 1 14  10 10 o 112.2340 1.934253  1761.557       60.65250 66.81176      -43.4  1773.956       73.79622 1735.745       106.4744 112.5999 2.345769 111.2284 3.430350 1.371536       4.155712 0.16 
1 1 1 14  10 11 o 108.3159 1.940552  1640.917       58.72571 33.73880      172.3  1580.083       68.61308 1807.550       113.5571 106.2625 2.311087 113.4623 3.586722 -7.199875      4.266814 0.08 
1 1 1 14  10 12 o 104.3959 1.700123  1524.003       49.58778 54.19302      79.0   1533.701       68.40192 1513.261       71.99108 104.6805 2.338793 103.9684 2.478371 0.7120590      3.407679 0.12 
1 1 1 14  10 13 o 46.90566 2.099425  308.5168       27.44318 47.42360      -148.3 335.0239       32.42479 241.5796       51.52634 48.85751 2.382575 41.16603 4.556189 7.691483       5.141549 0.05 
1 1 1 14  10 14 o 96.39830 1.706516  1300.003       45.96110 52.47838      -62.8  1310.339       62.57701 1287.897       67.72547 96.72226 2.315675 95.83261 2.531678 0.8896484      3.430997 0.12 
1 1 1 14  10 15 o 118.2390 2.167508  1958.784       71.60316 73.63739      161.2  1930.727       123.1947 1973.098       87.99191 116.9795 3.774335 118.5825 2.655898 -1.602959      4.615128 0.22 
1 1 1 14  10 16 o 130.2938 2.162509  2380.390       78.72136 62.29133      11.9   2482.636       132.9220 2325.153       97.69784 132.5824 3.591703 128.6344 2.718424 3.947983       4.504460 0.23 
1 1 1 14  10 17 o 82.99221 1.716059  964.9295       39.79058 9.882115      -109.8 1008.391       55.07196 917.4609       57.55487 84.70753 2.329218 80.74570 2.554457 3.961823       3.456950 0.03 
1 1 1 14  10 18 o 40.99499 2.039599  236.5018       23.28737 12.63911      -106.3 237.5990       30.70341 235.0158       35.73233 40.97864 2.696738 40.65588 3.170831 0.3227615      4.162519 0.02 
1 1 1 14  10 19 o 21.37981 3.160196  66.13920       18.30876 56.84189      167.1  83.40765       23.30799 38.31646       29.58544 23.95457 3.593330 16.51525 5.488219 7.439320       6.559921 0.04 
1 1 1 14  10 20 o 26.00678 3.211380  97.70839       22.83883 43.31036      45.5   97.70839       22.83883 0.000000       0.000000 26.00678 3.211380 ?        ?        ?              ?        0.04 
1 1 1 14  10 21 o 18.73758 3.201780  51.50349       16.16002 14.97009      -37.5  52.70880       20.39481 49.47018       26.48947 18.74880 4.014513 18.01855 5.056729 0.7302494      6.456533 0.01 
1 1 1 14  10 22 o 36.43678 1.861984  187.7331       18.89228 12.74520      -152.4 216.1597       25.35539 152.2550       28.32621 38.97294 2.339376 32.42166 3.167459 6.551277       3.937700 0.02 
1 1 1 14  10 23 o 13.24843 4.456156  25.08028       19.49621 20.82533      45.6   0.000000       0.000000 25.08028       19.49621 ?        ?        13.24843 4.456156 ?              ?        0.01 
1 1 1 14  10 24 o 16.39586 3.371046  40.43882       14.92607 26.11052      144.3  69.22735       25.12934 24.74567       18.55353 21.17662 4.391518 13.05617 4.346369 8.120457       6.178701 0.02 
1 1 1 14  10 25 o 11.70133 4.283231  17.68105       18.27777 31.85133      -50.4  52.24994       25.74869 -17.43001      25.94982 18.13048 4.946710 9.203430 4.261369 8.927052       6.529104 0.01 
1 1 1 14  11 0  o 218.0189 3.498609  6657.512       213.1083 104.9393      64.1   6657.512       213.1083 0.000000       0.000000 218.0189 3.498609 ?        ?        ?              ?        0.58 
1 1 1 14  11 1  o 108.0507 1.565276  1631.797       47.25299 100.9755      20.4   1611.444       66.46289 1652.601       67.19476 107.3461 2.216063 108.7085 2.212387 -1.362396      3.131388 0.32 
1 1 1 14  11 2  o 125.8925 1.695408  2215.405       59.63277 88.20986      -100.1 2214.151       84.18791 2216.668       84.47977 125.8176 2.394956 125.8886 2.401903 -0.7101440E-01 3.391895 0.31 
1 1 1 14  11 3  o 56.50583 1.407923  446.2303       22.22711 56.36237      -27.8  456.6105       30.93022 435.1453       31.96298 57.11503 1.941124 55.74788 2.055665 1.367153       2.827317 0.09 
1 1 1 14  11 4  o 103.0646 1.855066  1485.064       53.41705 66.82570      174.0  1330.120       90.25850 1568.589       66.26866 97.39844 3.321707 105.9041 2.239673 -8.505653      4.006229 0.19 
1 1 1 14  11 5  o 64.66403 1.432650  584.4082       25.88295 33.33913      -140.2 554.7734       35.03114 620.0350       38.40974 62.95745 1.994088 66.55647 2.068081 -3.599010      2.872864 0.06 
1 1 1 14  11 6  o 150.7338 2.190390  3177.685       92.24505 45.77964      -54.5  3231.246       156.6480 3149.251       114.1323 151.8354 3.692675 150.0101 2.723186 1.825272       4.588201 0.18 
1 1 1 14  11 7  o 160.5787 2.003799  3605.783       89.89861 54.74961      -53.8  3559.328       124.8301 3655.837       129.5743 159.4633 2.801868 161.6028 2.869850 -2.139496      4.010798 0.21 
1 1 1 14  11 8  f 77.28809 1.514960  834.9759       32.71331 62.34872      -173.0 850.7434       45.05495 817.3951       47.57507 77.96621 2.070188 76.41016 2.230914 1.556053       3.043461 0.11 
1 1 1 14  11 9  o 48.37337 2.082053  327.8940       28.07313 6.179690      10.2   327.8940       28.07313 0.000000       0.000000 48.37337 2.082053 ?        ?        ?              ?        0.01 
1 1 1 14  11 10 o 237.4073 3.118870  7897.673       206.8722 11.79082      -71.6  7865.497       251.2275 7965.442       364.5998 236.7484 3.798126 237.6619 5.490932 -0.9135284     6.676533 0.06 
1 1 1 14  11 11 o 167.1637 2.414707  3911.558       112.7761 51.55841      34.5   3881.271       136.7209 3976.037       199.4866 166.4335 2.940245 168.1244 4.250309 -1.690964      5.168188 0.19 
1 1 1 14  11 12 o 99.50875 1.898177  1385.191       52.77264 79.60632      121.5  1347.622       62.33722 1480.224       99.14413 98.12025 2.273935 102.6416 3.462221 -4.521355      4.142192 0.18 
1 1 1 14  11 13 o 96.51268 1.711893  1302.962       46.16064 85.69920      -84.3  1357.406       63.64649 1242.542       67.04826 98.45396 2.313825 94.13719 2.551621 4.316765       3.444496 0.19 
1 1 1 14  11 14 o 90.65565 2.056058  1150.838       52.07642 93.70758      93.5   1158.054       92.34640 1147.474       63.05978 90.63299 3.654385 90.43726 2.498103 0.1957245      4.426629 0.20 
1 1 1 14  11 15 o 103.0494 1.749606  1486.758       50.37285 76.50986      -30.6  1501.338       68.84669 1469.961       73.89707 103.4551 2.381882 102.2982 2.587600 1.156914       3.516964 0.22 
1 1 1 14  11 16 o 49.94227 1.851364  349.9758       25.78805 39.31664      161.3  387.4136       34.26109 301.0428       39.16938 52.48174 2.342491 46.13094 3.056323 6.350796       3.850763 0.06 
1 1 1 14  11 17 o 95.33308 2.564032  1279.500       68.23126 25.89182      -12.3  0.000000       0.000000 1279.500       68.23126 ?        ?        95.33308 2.564032 ?              ?        0.08 
1 1 1 14  11 18 o 35.72653 2.168121  180.0661       21.53952 48.09698      146.6  209.7916       28.00110 136.9836       33.71017 38.49099 2.619392 30.74224 4.021067 7.748758       4.798978 0.05 
1 1 1 14  11 19 o 66.50840 1.689825  621.2742       31.37453 14.68827      -124.4 614.6447       41.73800 629.8870       47.57300 66.01028 2.266491 66.73739 2.556137 -0.7271118     3.416258 0.03 
1 1 1 14  11 20 o 20.94894 2.962891  63.61142       16.85810 33.29819      22.2   70.86019       21.39651 51.74568       27.37526 21.95451 3.613889 18.44222 5.127815 3.512291       6.273331 0.02 
1 1 1 14  11 21 o 6.859506 3.208728  -14.41632      15.31663 25.36456      -50.1  -19.60609      17.30175 4.386627       32.93283 7.008560 3.318804 12.57449 5.351190 -5.565932      6.296800 0.01 
1 1 1 14  11 22 o 20.02302 4.432596  61.38708       24.14128 31.36776      156.1  0.000000       0.000000 61.38708       24.14128 ?        ?        20.02302 4.432596 ?              ?        0.02 
1 1 1 14  11 23 o 43.49855 3.100305  274.4268       37.43119 27.69916      -22.2  274.4268       37.43119 0.000000       0.000000 43.49855 3.100305 ?        ?        ?              ?        0.04 
1 1 1 14  11 24 o 23.24047 3.169291  79.68949       20.04307 6.134209      176.9  80.39922       26.71747 78.77595       30.31194 22.84679 4.344345 22.30742 4.988785 0.5393677      6.615233 0.01 
1 1 1 14  11 25 o 36.05339 2.541843  187.4995       25.43977 7.130550      48.8   170.9008       34.37981 207.5866       37.82032 33.82526 3.698093 37.32501 3.674309 -3.499752      5.213103 0.01 
1 1 1 14  12 0  o 37.84650 1.456358  200.4883       15.37070 65.92989      150.7  224.5144       22.59605 179.7961       20.96983 40.01919 2.027546 35.79538 2.106107 4.223808       2.923462 0.08 
1 1 1 14  12 1  o 153.5837 2.191099  3298.819       94.01951 63.35423      112.1  3333.349       116.7365 3235.066       158.6206 154.3399 2.707182 151.9300 3.736846 2.409943       4.614419 0.29 
1 1 1 14  12 2  o 75.65247 1.413947  799.8970       29.88596 25.45074      174.1  829.1573       42.62942 771.6159       41.91002 76.98051 1.983718 74.25714 2.021963 2.723366       2.832573 0.06 
1 1 1 14  12 3  o 129.2339 2.027545  2335.443       73.20786 64.87689      173.8  2490.275       136.0833 2272.384       86.84536 133.2487 3.658832 127.4487 2.438936 5.799995       4.397211 0.24 
1 1 1 14  12 4  o 103.4495 1.569275  1495.899       45.35636 38.49512      -95.8  1461.007       62.96162 1533.541       65.39470 102.2056 2.204909 104.7101 2.235337 -2.504570      3.139802 0.12 
1 1 1 14  12 5  o 93.16382 1.530956  1213.208       39.84932 61.25553      127.1  1237.737       56.45547 1188.852       56.25597 94.07368 2.147964 92.19537 2.183980 1.878311       3.063253 0.15 
1 1 1 14  12 6  o 72.96247 1.468327  744.0925       29.93183 83.29765      -43.6  750.8218       40.96124 736.3821       43.84581 73.24640 2.003476 72.52699 2.166231 0.7194138      2.950673 0.16 
1 1 1 14  12 7  o 22.64906 2.168098  72.40826       13.55226 71.29231      -62.0  73.65287       16.87799 70.14951       22.73719 22.77983 2.704642 22.05092 3.829478 0.7289028      4.688282 0.04 
1 1 1 14  12 8  o 97.71088 1.804116  1334.996       49.25136 99.58764      87.9   1355.137       78.81220 1322.091       63.08708 98.33190 2.871797 97.20705 2.322907 1.124855       3.693659 0.23 
1 1 1 14  12 9  o 36.47661 2.042477  186.6963       20.73215 44.90839      47.4   191.6755       23.25913 167.4442       45.73555 36.94293 2.264346 34.14621 4.937181 2.796719       5.431669 0.04 
1 1 1 14  12 10 o 59.92110 1.613196  502.4009       26.98252 26.07116      31.0   503.2274       35.37512 501.2512       41.72411 59.93519 2.115861 59.78368 2.503548 0.1515160      3.277899 0.04 
1 1 1 14  12 11 o 42.03613 1.811765  247.6101       21.22827 1.736336      -149.1 259.4960       27.01993 228.4421       34.31285 42.99945 2.257011 40.25079 3.074473 2.748665       3.813985 0.00 
1 1 1 14  12 12 o 151.6623 2.283865  3220.593       96.77403 62.72602      -94.1  3201.664       116.9071 3261.802       172.4892 151.1343 2.768642 152.1990 4.060011 -1.064667      4.914170 0.23 
1 1 1 14  12 13 o 39.90499 3.249737  225.1441       35.91810 35.60580      12.2   172.9251       49.23592 284.5483       52.51414 34.55602 5.265930 44.72362 4.253863 -10.16760      6.769444 0.04 
1 1 1 14  12 14 o 119.2008 1.804381  1989.182       60.09221 19.30303      -84.9  2010.867       82.52319 1964.703       87.67722 119.7369 2.466819 118.3175 2.652327 1.419411       3.622158 0.06 
1 1 1 14  12 15 f 89.97156 1.705177  1133.560       42.86329 42.45593      113.6  1142.991       57.53151 1121.794       64.26092 90.22983 2.283990 89.32796 2.577526 0.9018631      3.443871 0.12 
1 1 1 14  12 17 o 76.56706 2.089443  823.9072       44.65572 53.29346      106.4  902.7247       79.56192 787.6586       53.95596 79.69196 3.582546 74.74245 2.587717 4.949509       4.419379 0.14 
1 1 1 14  12 18 o 46.66721 2.057688  306.7766       26.76290 28.58764      -135.7 271.7531       37.13503 344.6270       38.60465 43.69255 3.061418 49.29482 2.814728 -5.602268      4.158722 0.05 
1 1 1 14  12 19 o 9.931295 3.821475  9.711988       14.94340 66.93918      16.4   9.179978       18.15736 10.82870       26.30650 10.50382 4.162278 12.24538 4.955794 -1.741559      6.471820 0.02 
1 1 1 14  12 20 o 11.76139 3.907150  19.18448       14.99491 23.72586      -65.9  24.05287       18.36187 9.437918       25.98064 13.07290 4.322938 11.95912 4.893137 1.113776       6.529210 0.01 
1 1 1 14  12 21 o 61.46135 1.636072  531.9901       28.06913 29.40479      -138.1 575.6896       38.70866 483.5302       40.76242 63.74137 2.176775 58.27412 2.509531 5.467251       3.322063 0.07 
1 1 1 14  12 23 o 30.57030 2.112684  133.3473       17.93352 22.15151      -91.1  196.3192       30.44835 99.89932       22.19092 36.76361 2.990184 26.10913 3.102696 10.65447       4.309051 0.03 
1 1 1 14  12 24 o 30.31326 2.626825  132.9359       22.02779 32.60178      66.0   160.9130       30.22314 101.2343       32.17213 33.04950 3.317972 25.47384 4.693254 7.575661       5.747658 0.04 
1 1 1 14  12 25 o 19.38805 3.725431  57.33064       19.44691 25.64933      -100.8 50.56938       25.56772 66.61103       29.95444 17.76399 4.961721 20.24614 5.251509 -2.482147      7.224751 0.02 
1 1 1 14  13 0  o 199.0530 2.299113  5542.491       127.8615 49.64272      -42.7  5520.293       180.5394 5564.830       181.1090 198.5194 3.255054 199.3191 3.252222 -0.7996674     4.601339 0.30 
1 1 1 14  13 1  o 180.3740 2.136383  4550.316       107.6624 61.73626      -84.9  4575.959       153.3440 4525.387       151.1938 180.7727 3.036150 179.7747 3.010196 0.9980469      4.275452 0.33 
1 1 1 14  13 2  o 68.15981 2.042701  650.2789       38.85561 41.71190      117.7  557.2563       57.86824 726.6484       52.43316 62.98399 3.300023 72.01148 2.610434 -9.027489      4.207674 0.09 
1 1 1 14  13 3  o 32.75143 1.649397  150.3316       15.04410 103.9943      -110.3 149.6634       20.20591 151.1628       22.53532 32.63445 2.229501 32.77542 2.479349 -0.1409645     3.334343 0.11 
1 1 1 14  13 4  o 124.3368 1.706493  2161.333       59.28091 54.95640      -130.4 2161.452       83.29434 2161.209       84.38810 124.2925 2.398610 124.2830 2.430293 0.9552002E-02  3.414623 0.19 
1 1 1 14  13 5  o 133.6382 2.035537  2497.706       76.00117 110.8584      -19.6  2507.462       126.7036 2492.223       94.98672 133.7195 3.394177 133.4480 2.547652 0.2715302      4.243934 0.38 
1 1 1 14  13 6  o 69.20644 1.486946  669.5009       28.75097 113.9286      -163.0 686.8566       39.63903 650.2345       41.76417 70.04930 2.027522 68.14244 2.196560 1.906860       2.989268 0.20 
1 1 1 14  13 7  o 79.34317 1.504262  880.0313       33.34601 54.80244      69.1   868.9760       45.17209 893.2701       49.43206 78.79322 2.053718 79.87499 2.217213 -1.081772      3.022216 0.11 
1 1 1 14  13 8  o 81.66987 1.801713  932.7450       41.11102 61.37280      4.5    955.9293       48.79044 875.9886       76.33884 82.63522 2.115026 78.95823 3.468955 3.676994       4.062879 0.12 
1 1 1 14  13 9  o 146.1957 2.188681  2990.813       89.39802 16.90777      128.1  3124.302       152.7206 2921.228       110.2636 149.1943 3.663824 144.4164 2.732781 4.777878       4.570744 0.06 
1 1 1 14  13 10 o 153.0088 1.980990  3275.446       84.68555 23.79710      102.8  3323.451       119.3105 3226.705       120.2216 154.0143 2.772724 151.7458 2.835667 2.268555       3.965982 0.09 
1 1 1 14  13 11 o 48.20737 1.730228  325.4830       23.26605 89.26019      -122.6 347.0190       29.99633 292.9625       36.86076 49.74368 2.163511 45.61961 2.907150 4.124073       3.623852 0.11 
1 1 1 14  13 12 o 69.11411 1.647443  668.2057       31.81177 82.99426      35.7   676.0729       41.62887 657.1630       49.31994 69.45352 2.147889 68.42387 2.584553 1.029648       3.360557 0.14 
1 1 1 14  13 13 o 54.46406 1.708952  415.5422       25.97245 42.62465      -81.8  410.8593       33.02827 423.1305       42.04328 54.10744 2.189353 54.83858 2.752901 -0.7311440     3.517347 0.06 
1 1 1 14  13 14 o 27.20794 2.876734  105.2213       21.53708 48.32681      37.0   105.2213       21.53708 0.000000       0.000000 27.20794 2.876734 ?        ?        ?              ?        0.04 
1 1 1 14  13 15 o 19.26271 3.216243  53.71397       16.69932 48.32877      -173.3 56.44161       19.33526 45.70587       33.12999 19.67190 3.652407 17.98958 5.797666 1.682322       6.852226 0.03 
1 1 1 14  13 16 o 104.6040 1.750301  1533.860       51.15309 24.37778      112.4  1575.287       69.97661 1486.318       74.96337 105.8554 2.366077 102.7187 2.614217 3.136696       3.525968 0.09 
1 1 1 14  13 17 o 11.39286 3.946797  16.81641       15.31526 30.15876      -101.7 23.25595       18.16967 1.013479       28.46350 13.01105 4.300164 11.63542 4.963943 1.375628       6.567506 0.01 
1 1 1 14  13 18 o 29.92962 2.224349  126.8835       18.46711 25.10736      20.7   124.0226       22.77904 132.3695       31.54328 29.46975 2.800219 30.18081 3.826706 -0.7110653     4.741825 0.03 
1 1 1 14  13 19 o 23.76501 2.636619  81.02499       17.21214 24.62077      -71.7  88.80358       20.96262 64.92936       30.15429 24.77562 3.095752 20.56785 5.234990 4.207773       6.081842 0.02 
1 1 1 14  13 20 o 11.04687 3.809269  16.31207       14.25997 16.15256      -156.6 24.81053       17.47905 -0.6021620     24.65891 13.12168 4.209489 10.55920 4.564006 2.562485       6.208860 0.01 
1 1 1 14  13 21 o 11.05520 3.989002  15.49989       15.77499 37.27811      152.7  22.43921       20.69921 5.885283       24.36471 12.92190 4.579953 11.15172 4.666194 1.770179       6.538298 0.02 
1 1 1 14  13 22 o 13.46576 3.906217  27.38259       15.55205 11.50354      41.5   44.15273       23.11997 13.52338       21.01784 16.84058 4.723481 11.49431 4.501533 5.346274       6.524957 0.01 
1 1 1 14  13 23 o 12.18188 4.163504  21.05631       17.02479 23.05106      -81.2  65.63708       22.02328 -45.14578      26.83763 20.73656 3.945436 7.753635 3.784411 12.98292       5.467013 0.01 
1 1 1 14  13 24 o 23.46648 3.113513  81.43794       19.90990 21.93791      62.4   123.9217       27.36172 33.63017       29.02559 28.85077 3.463667 15.12722 5.416790 13.72355       6.429510 0.02 
1 1 1 14  13 25 o 28.67526 2.810731  120.0920       22.22945 3.432410      107.3  113.8766       30.26009 127.3783       32.76329 27.27458 4.097563 28.81496 4.192545 -1.540380      5.862376 0.00 
1 1 1 14  14 0  o 74.31498 1.643062  772.0861       34.11466 83.78262      124.9  829.0095       66.57890 751.8201       39.72594 76.86794 3.106534 73.29645 1.941615 3.571495       3.663389 0.21 
1 1 1 14  14 1  o 50.07249 1.399697  350.7182       19.56220 44.59706      -25.4  355.2092       27.93071 346.3940       27.40698 50.35838 1.989091 49.72945 1.976527 0.6289291      2.804129 0.08 
1 1 1 14  14 2  o 78.09614 1.431296  852.5010       31.22985 5.877900      122.8  862.5649       44.39038 842.6384       43.94436 78.50663 2.025511 77.59368 2.028797 0.9129486      2.866830 0.02 
1 1 1 14  14 3  o 90.72875 1.503166  1150.680       38.10331 59.64248      163.8  1167.527       54.06073 1134.048       53.71338 91.36115 2.117920 90.04076 2.135170 1.320389       3.007414 0.16 
1 1 1 14  14 4  o 153.9528 2.221281  3315.814       95.54365 19.18040      -84.7  3359.442       118.5778 3235.066       161.3204 154.9033 2.739881 151.8051 3.806578 3.098206       4.690094 0.08 
1 1 1 14  14 5  o 157.0634 1.964575  3450.198       86.20940 33.04280      65.5   3434.738       120.6802 3466.311       123.1957 156.6214 2.757873 157.3336 2.802613 -0.7122192     3.931984 0.14 
1 1 1 14  14 6  o 82.04590 1.748087  941.2795       40.07105 3.707032      35.5   952.0352       47.60598 915.1378       74.21810 82.47147 2.067710 80.73128 3.297404 1.740189       3.892081 0.01 
1 1 1 14  14 7  o 87.80283 1.546373  1077.831       37.93443 29.39607      26.6   1121.502       53.06556 1032.191       54.24877 89.53189 2.121408 85.85426 2.263582 3.677628       3.102285 0.07 
1 1 1 14  14 8  o 52.73992 1.592521  389.2766       23.43892 29.39854      23.7   383.1512       30.40413 398.2499       36.79919 52.28838 2.085396 53.27607 2.479064 -0.9876976     3.239542 0.04 
1 1 1 14  14 9  o 57.69140 1.597256  465.7753       25.72043 33.59363      -49.5  493.6882       34.10526 428.9641       39.16595 59.36208 2.059490 55.28484 2.542471 4.077236       3.271951 0.05 
1 1 1 14  14 11 o 135.3981 1.877335  2565.495       71.01747 10.88566      -115.3 2588.703       98.66735 2540.547       102.2988 135.8996 2.598629 134.6080 2.720125 1.291611       3.761908 0.04 
1 1 1 14  14 12 o 57.36565 1.674773  460.8748       26.81349 58.62945      28.0   463.9845       33.97795 455.7415       43.65537 57.51562 2.118083 56.92247 2.753169 0.5931473      3.473646 0.09 
1 1 1 14  14 13 o 68.98142 1.660834  666.1002       32.00879 51.17557      171.5  687.4333       41.81103 635.8940       49.75205 69.99743 2.140467 67.24044 2.653525 2.756989       3.409222 0.11 
1 1 1 14  14 14 o 14.34367 3.895761  30.09785       16.01269 36.80604      171.4  32.60094       17.19935 13.81301       43.86980 14.91659 4.031692 15.49316 6.350931 -0.5765638     7.522557 0.02 
1 1 1 14  14 15 o 32.56796 2.557714  150.1288       23.08644 39.59052      50.6   150.1288       23.08644 0.000000       0.000000 32.56796 2.557714 ?        ?        ?              ?        0.05 
1 1 1 14  14 16 o 15.87149 3.731312  37.23259       16.26532 25.30601      109.5  50.88511       18.08624 -20.51039      37.19561 18.62490 3.606035 11.55664 5.257559 7.068261       6.375375 0.01 
1 1 1 14  14 17 o 33.22562 2.104377  155.9317       19.43437 36.08100      -67.1  151.3916       24.15724 164.2606       32.71999 32.62574 2.673616 33.78161 3.518237 -1.155876      4.418848 0.05 
1 1 1 14  14 18 o 35.58895 2.053627  179.0129       20.33290 23.54761      163.1  200.7981       25.74368 142.8869       33.15123 37.60636 2.463752 31.29709 3.873899 6.309267       4.590987 0.03 
1 1 1 14  14 19 o 30.57609 2.182207  132.7803       18.51929 42.72287      -61.7  134.0639       22.61884 130.1701       32.25552 30.60022 2.672455 29.71679 3.985386 0.8834324      4.798470 0.05 
1 1 1 14  14 21 o 30.02609 2.284627  128.9040       19.02183 32.49699      141.3  137.3661       26.16142 119.4126       27.70693 30.71768 3.090279 28.42931 3.566563 2.288364       4.719131 0.04 
1 1 1 14  14 22 o 24.84280 2.486774  89.10188       17.02851 36.85105      -78.9  107.5745       26.82155 76.62822       22.04025 26.84590 3.672124 22.61641 3.609290 4.229496       5.148929 0.04 
1 1 1 14  14 23 o 25.84837 2.918312  97.88184       20.70734 14.21981      104.2  95.65788       27.38297 100.8523       31.64681 25.03342 4.053660 25.40874 4.628428 -0.3753242     6.152601 0.01 
1 1 1 14  14 24 o 35.94582 2.414866  186.2831       24.11154 26.44562      -13.9  206.6317       32.91157 162.7081       35.42470 37.45423 3.175006 32.74696 3.951706 4.707268       5.069186 0.04 
1 1 1 14  15 0  o 53.28746 1.520741  397.2809       22.61761 29.06528      -104.4 442.8641       37.98263 372.2377       28.15322 56.20108 2.424669 51.55226 1.958212 4.648823       3.116667 0.06 
1 1 1 14  15 1  o 79.88354 1.428504  892.0146       31.88230 41.50225      -156.0 902.0699       45.70725 882.4860       44.49397 80.28022 2.039471 79.40587 2.007179 0.8743515      2.861504 0.11 
1 1 1 14  15 2  o 52.91457 1.414514  391.6645       20.89314 99.10625      94.6   392.8116       29.38859 390.4922       29.70874 52.95737 1.989824 52.79861 2.017673 0.1587639      2.833797 0.16 
1 1 1 14  15 3  o 110.6564 2.291629  1713.421       70.84867 35.27156      140.8  0.000000       0.000000 1713.421       70.84867 ?        ?        110.6564 2.291629 ?              ?        0.12 
1 1 1 14  15 4  o 162.0787 2.300000  3676.121       104.1512 50.06046      57.1   3899.648       184.1723 3571.028       126.2835 166.6496 3.955572 159.6735 2.830758 6.976059       4.864129 0.23 
1 1 1 14  15 5  o 48.09541 2.059060  324.1955       27.60434 72.11441      -167.8 324.1955       27.60434 0.000000       0.000000 48.09541 2.059060 ?        ?        ?              ?        0.10 
1 1 1 14  15 6  o 60.13688 1.513077  505.9353       25.40199 53.37290      117.7  502.7597       34.26649 509.8093       37.84755 59.91123 2.050175 60.31391 2.249943 -0.4026833     3.043922 0.09 
1 1 1 14  15 7  o 75.92927 1.538498  806.1135       32.63751 43.60667      -20.1  808.9830       43.93268 802.5793       48.75605 76.00807 2.070723 75.68443 2.308443 0.3236465      3.101097 0.09 
1 1 1 14  15 8  o 204.4975 2.396570  5855.949       136.9270 33.10719      -171.2 5891.780       193.5961 5820.082       193.6919 204.8793 3.382110 203.6224 3.404671 1.256882       4.799006 0.18 
1 1 1 14  15 9  o 43.41826 4.250152  267.9337       50.89735 19.97968      -159.1 267.9337       50.89735 0.000000       0.000000 43.41826 4.250152 ?        ?        ?              ?        0.02 
1 1 1 14  15 10 o 47.35427 1.736708  314.1581       22.93826 59.31006      -7.2   360.3004       30.03872 249.6154       35.52672 50.68303 2.126050 42.06350 3.043590 8.619526       3.712617 0.08 
1 1 1 14  15 11 o 66.72245 1.617094  622.8769       30.14519 58.20654      129.4  630.8782       39.10646 611.1604       47.32239 67.08243 2.089097 65.96378 2.572669 1.118652       3.314054 0.11 
1 1 1 14  15 12 o 82.41793 1.827015  951.2126       42.07020 59.94626      -42.8  941.4919       62.01498 959.5001       57.26143 81.83156 2.716234 82.65479 2.482423 -0.8232346     3.679722 0.15 
1 1 1 14  15 13 o 20.76891 2.737472  61.68913       15.49814 55.43924      165.1  59.40021       17.83271 68.75453       31.33071 20.27664 3.258172 21.50128 5.259565 -1.224638      6.186979 0.04 
1 1 1 14  15 14 o 24.94313 2.584575  88.44971       17.75084 34.28352      -15.6  86.53540       19.02065 101.3679       49.41056 24.62874 2.814703 25.83989 6.765734 -1.211147      7.327872 0.03 
1 1 1 14  15 15 f 14.96552 3.488855  33.01611       14.31745 36.11724      -48.5  31.67108       16.21705 37.76956       30.48678 14.65882 3.894124 16.55940 5.572401 -1.900585      6.798224 0.02 
1 1 1 14  15 16 o 65.21104 1.862739  597.6727       33.90305 13.67167      152.1  646.6256       40.51662 483.3501       61.91701 67.76554 2.142691 58.05502 3.838874 9.710522       4.396371 0.03 
1 1 1 14  15 17 o 42.44415 1.988937  254.0792       23.52016 13.43449      -61.2  257.1498       26.66008 243.2983       49.95467 42.64501 2.245513 40.76183 4.459102 1.883186       4.992586 0.02 
1 1 1 14  15 18 o 36.27861 2.640789  187.8044       26.58343 9.747467      168.1  202.6213       43.67184 179.0828       33.50597 37.07540 4.295423 35.15982 3.455459 1.915573       5.512790 0.01 
1 1 1 14  15 19 o 43.86412 1.760596  271.5033       21.53261 34.51402      118.6  290.4989       27.36887 240.6439       34.88390 45.25863 2.170764 40.86769 3.077779 4.390938       3.766290 0.07 
1 1 1 14  15 20 o 29.01178 2.397888  120.5659       19.26290 16.16750      48.6   155.2029       26.36393 80.89759       28.21378 32.76064 2.910626 22.95379 4.560197 9.806856       5.409912 0.02 
1 1 1 14  15 21 o 9.761210 3.728176  10.37644       14.15136 20.61479      23.2   17.11682       18.57305 1.047773       21.84998 11.67008 4.309885 10.02697 4.314786 1.643105       6.098565 0.01 
1 1 1 14  15 22 o 27.25896 2.729736  108.0911       20.50994 8.095160      119.6  129.2117       26.31944 75.43394       32.72747 29.60039 3.235113 21.51178 5.442161 8.088614       6.331119 0.01 
1 1 1 14  15 23 o 11.36553 4.203567  16.53368       17.67936 16.34850      -117.4 5.519091       22.55849 34.06940       28.46347 10.59456 4.464959 15.10920 5.369127 -4.514641      6.983078 0.01 
1 1 1 14  15 24 o 10.93629 4.767615  0.9336621      27.38605 8.445105      -72.9  0.000000       0.000000 0.9336621      27.38605 ?        ?        10.93629 4.767615 ?              ?        0.00 
1 1 1 14  16 0  o 98.23479 1.510399  1349.131       41.45412 56.82562      80.8   1335.034       58.60922 1363.244       58.64075 97.68082 2.147563 98.70902 2.126336 -1.028198      3.022140 0.19 
1 1 1 14  16 1  o 164.7060 2.011519  3794.975       92.56451 40.48314      -0.6   3797.507       131.1473 3792.461       130.6660 164.6446 2.851026 164.5365 2.842427 0.1080322      4.025884 0.21 
1 1 1 14  16 2  o 87.44359 1.661357  1069.199       40.58838 31.06018      53.5   1115.085       68.11597 1043.937       50.54091 89.18444 2.736928 86.37969 2.094212 2.804749       3.446229 0.09 
1 1 1 14  16 3  o 34.85500 1.660244  170.2642       16.12120 56.52623      174.6  193.5618       22.37437 145.1110       23.24839 37.12945 2.166267 32.08469 2.616177 5.044758       3.396630 0.06 
1 1 1 14  16 4  o 177.8031 2.487811  4426.425       123.5855 67.36191      80.1   4387.068       149.1424 4512.668       220.7752 176.9157 3.017338 179.0883 4.412372 -2.172668      5.345405 0.34 
1 1 1 14  16 5  o 101.4895 1.603888  1440.316       45.47850 17.67234      132.2  1478.467       64.42847 1402.429       64.20476 102.7758 2.243759 100.0934 2.295890 2.682381       3.210228 0.05 
1 1 1 14  16 6  o 15.30624 3.245907  34.11180       13.44983 75.79967      -101.6 35.59930       16.52793 31.19568       23.14164 15.60853 3.821302 15.06682 4.844570 0.5417061      6.170268 0.03 
1 1 1 14  16 7  o 81.98242 1.736903  940.1614       39.78389 37.55171      -2.2   932.9933       48.42239 955.0510       69.78860 81.61472 2.125380 82.46111 3.034351 -0.8463898     3.704663 0.09 
1 1 1 14  16 8  o 41.34751 2.376463  240.2407       27.33745 59.48594      -128.0 312.4302       52.87173 213.8991       31.93799 46.93772 4.071970 38.93987 2.957761 7.997852       5.032821 0.07 
1 1 1 14  16 9  o 103.3137 1.670779  1493.281       48.22675 67.78510      -93.9  1507.968       66.47356 1476.961       70.07467 103.7526 2.293186 102.6610 2.443120 1.091560       3.350751 0.21 
1 1 1 14  16 10 o 131.3744 1.840945  2416.009       67.57132 53.85960      37.7   2458.127       94.33427 2371.627       96.83536 132.3892 2.550387 130.0152 2.665808 2.373978       3.689309 0.20 
1 1 1 14  16 11 o 56.09794 1.666167  440.8989       26.08523 60.72532      124.7  473.8091       33.93225 393.3504       40.78645 58.10791 2.093519 52.84365 2.772260 5.264259       3.473938 0.11 
1 1 1 14  16 12 o 46.47947 1.734716  303.0245       22.48731 49.16485      -73.8  315.2020       27.89849 280.4389       37.99429 47.35934 2.113781 44.51289 3.073951 2.846447       3.730582 0.08 
1 1 1 14  16 13 o 106.8647 2.342784  1604.682       69.94836 34.59757      22.3   1618.297       90.51250 1584.495       110.2164 107.0663 3.028876 105.6517 3.739768 1.414627       4.812479 0.14 
1 1 1 14  16 14 o 61.52925 1.869804  531.6516       32.10586 37.15307      165.7  555.8145       36.73856 453.5585       66.04726 62.87156 2.094419 56.20650 4.237084 6.665058       4.726466 0.09 
1 1 1 14  16 15 o 37.73829 1.880563  200.4810       19.76562 15.71098      -95.6  210.5691       24.43225 181.3727       33.62574 38.61136 2.274921 35.56877 3.426040 3.042587       4.112544 0.02 
1 1 1 14  16 16 o 19.64104 4.551817  58.02282       24.48918 36.19107      -33.1  101.0433       42.00795 35.87571       30.14064 25.60446 5.980883 16.12117 5.538891 9.483295       8.151704 0.03 
1 1 1 14  16 17 o 35.89118 1.948962  182.0014       19.47015 32.42336      56.1   222.6997       23.99794 103.6118       33.30542 39.66032 2.174059 26.24462 4.715490 13.41570       5.192531 0.05 
1 1 1 14  16 18 o 7.992944 3.465601  -1.361318      14.30754 21.79103      81.1   -9.678574      15.44754 48.83154       37.94813 7.346930 3.359907 18.14556 6.215641 -10.79863      7.065633 0.01 
1 1 1 14  16 19 o 9.651638 3.710117  9.611539       14.07527 36.76878      -119.8 6.666066       15.63880 22.17185       32.29431 9.483040 3.827072 14.23995 5.579014 -4.756914      6.765491 0.01 
1 1 1 14  16 20 o 25.86144 2.554919  96.54622       18.21946 30.37360      -91.2  152.3002       24.99866 33.37752       26.60908 32.44646 2.784548 15.08875 5.203500 17.35770       5.901704 0.03 
1 1 1 14  16 21 o 23.63557 2.524200  80.95024       16.41094 28.54211      38.0   86.16657       24.06694 76.41695       22.43596 23.91778 3.722629 22.50930 3.695711 1.408480       5.245593 0.03 
1 1 1 14  16 22 o 16.98333 3.845576  44.57360       17.82147 20.12132      -175.0 37.02947       22.33662 57.78813       29.56233 15.36057 4.735842 18.78649 5.365926 -3.425922      7.156910 0.01 
1 1 1 14  16 23 o 21.50887 5.218253  76.02596       31.03447 14.21308      -159.3 0.000000       0.000000 76.02596       31.03447 ?        ?        21.50887 5.218253 ?              ?        0.01 
1 1 1 14  17 0  o 38.83534 1.499930  211.1842       16.24395 67.73702      -69.4  209.5849       23.77679 212.5841       22.24452 38.63398 2.212035 38.92410 2.052729 -0.2901230     3.017747 0.09 
1 1 1 14  17 1  o 156.0204 1.942471  3405.560       84.67335 33.28305      -151.1 3410.881       120.1673 3400.313       119.3295 156.0248 2.756651 155.7854 2.741637 0.2393799      3.887892 0.17 
1 1 1 14  17 2  o 87.74313 1.757434  1076.817       43.08271 52.18526      62.8   1060.519       51.25742 1116.040       79.51977 87.05319 2.107469 89.14366 3.197997 -2.090469      3.829962 0.15 
1 1 1 14  17 3  o 79.52436 1.651743  884.4396       36.69894 44.58690      43.4   941.8739       61.08340 851.9979       45.90816 81.94855 2.671480 77.99638 2.108644 3.952171       3.403408 0.11 
1 1 1 14  17 4  o 131.4629 1.779708  2417.547       65.36762 8.351871      -111.0 2420.300       92.25896 2414.771       92.62971 131.4495 2.512110 131.2975 2.525126 0.1520538      3.561876 0.03 
1 1 1 14  17 5  o 30.37046 1.937381  129.5904       16.35335 84.94167      163.1  138.2481       21.28637 117.1206       25.54635 31.32103 2.452043 28.70744 3.241742 2.613590       4.064653 0.08 
1 1 1 14  17 6  o 68.97506 1.556864  665.3738       30.00224 66.65979      4.1    672.1334       40.75889 657.3800       44.32410 69.25938 2.108819 68.47236 2.320287 0.7870178      3.135418 0.13 
1 1 1 14  17 7  o 64.26208 2.332561  579.2184       41.80974 54.63301      -118.0 0.000000       0.000000 579.2184       41.80974 ?        ?        64.26208 2.332561 ?              ?        0.10 
1 1 1 14  17 8  o 116.9353 1.957774  1914.310       63.96156 17.65743      41.2   1933.663       78.77811 1876.873       109.5667 117.4610 2.400496 115.4859 3.399474 1.975060       4.161587 0.07 
1 1 1 14  17 9  o 63.12349 1.615370  557.9173       28.46537 66.98223      64.8   587.6368       37.89891 519.4523       43.11605 64.73326 2.098275 60.80105 2.543768 3.932213       3.297502 0.13 
1 1 1 14  17 10 o 40.30431 1.783304  227.9148       20.03139 63.62276      -78.5  251.8874       25.11976 186.0461       33.19730 42.33738 2.130486 36.19492 3.319738 6.142456       3.944570 0.08 
1 1 1 14  17 11 o 69.77614 1.623394  681.7850       31.64766 33.78695      22.9   718.0165       42.24016 635.4191       47.78389 71.51474 2.116398 67.19506 2.549893 4.319679       3.313774 0.09 
1 1 1 14  17 12 o 61.73473 1.840842  534.8229       31.71550 27.01392      -120.6 543.1920       36.01079 505.8848       66.96214 62.17825 2.075834 59.52150 4.050796 2.656757       4.551707 0.06 
1 1 1 14  17 13 o 43.56584 1.766231  266.6172       21.45375 20.90702      142.5  298.2494       26.90624 211.4024       35.54804 46.03112 2.097653 38.49255 3.338409 7.538574       3.942730 0.04 
1 1 1 14  17 14 o 18.48457 2.877990  49.41816       14.37944 13.90481      48.7   48.96395       16.48947 50.86005       29.37943 18.29712 3.348995 18.47552 5.371638 -0.1784039     6.330108 0.01 
1 1 1 14  17 15 o 63.44287 2.626579  570.1334       46.45621 4.888657      -145.1 0.000000       0.000000 570.1334       46.45621 ?        ?        63.44287 2.626579 ?              ?        0.01 
1 1 1 14  17 16 f 35.85756 1.918289  181.5500       19.14794 28.56744      109.5  210.8276       23.23367 119.5585       33.80774 38.59459 2.163328 28.37262 4.407879 10.22197       4.910131 0.04 
1 1 1 14  17 17 o 28.13215 2.151596  112.5515       16.78288 26.65185      -96.9  122.9857       19.82633 86.17374       31.52323 29.34226 2.440528 23.70312 4.921271 5.639143       5.493186 0.03 
1 1 1 14  17 18 o 39.60209 1.795295  221.7004       19.81225 17.62183      24.8   255.7255       25.16803 166.2605       32.12631 42.43911 2.129423 33.72679 3.458305 8.712318       4.061319 0.03 
1 1 1 14  17 19 o 38.25189 2.266677  208.8961       24.11581 39.87761      147.9  196.8921       28.45774 239.4789       45.42314 36.93357 2.778200 40.01780 4.121561 -3.084232      4.970479 0.07 
1 1 1 14  17 20 o 12.68604 4.047947  23.92081       16.17963 39.02701      -35.8  34.20309       19.10285 -2.177081      30.43381 14.87365 4.333487 11.28658 4.969976 3.587065       6.593919 0.02 
1 1 1 14  17 21 f 8.991452 3.743158  4.235762       15.56133 2.159061      74.8   -1.202169      18.69741 16.49234       28.07044 9.013180 3.934129 12.74896 5.133590 -3.735780      6.467698 0.00 
1 1 1 14  17 22 o 20.68667 5.272933  70.54506       30.56178 8.000885      -12.0  0.000000       0.000000 70.54506       30.56178 ?        ?        20.68667 5.272933 ?              ?        0.01 
1 1 1 14  17 23 o 13.64534 4.161524  28.94448       17.30673 10.23459      150.8  44.09543       21.94718 4.031419       28.14311 16.55938 4.586493 11.30634 4.881330 5.253035       6.698007 0.01 
1 1 1 14  18 0  o 43.97782 1.462207  270.7321       17.94110 84.16457      32.1   288.6188       25.86330 254.1415       24.90870 45.36587 2.045798 42.55943 2.101306 2.806442       2.932709 0.13 
1 1 1 14  18 1  o 75.41508 1.738304  795.5941       36.62644 60.54809      -84.2  778.9371       43.22752 837.9851       68.96035 74.57092 2.076840 77.20621 3.203916 -2.635300      3.818160 0.16 
1 1 1 14  18 2  o 81.15385 1.491606  920.9692       33.82003 35.03701      30.9   947.0156       48.43245 896.1821       47.24708 82.22432 2.110009 79.98497 2.116106 2.239349       2.988318 0.10 
1 1 1 14  18 3  o 63.29453 1.468574  560.2255       25.97006 16.39372      -172.8 581.6235       37.02742 539.5076       36.43418 64.42707 2.059694 62.04387 2.104886 2.383202       2.944976 0.03 
1 1 1 14  18 4  o 96.31995 1.576950  1297.651       42.43702 52.97542      -33.2  1322.401       60.00604 1272.886       60.02399 97.17546 2.210180 95.33418 2.253541 1.841286       3.156476 0.16 
1 1 1 14  18 5  o 118.9752 2.442743  1983.497       81.19798 51.15157      7.8    0.000000       0.000000 1983.497       81.19798 ?        ?        118.9752 2.442743 ?              ?        0.19 
1 1 1 14  18 6  o 43.22708 1.704127  261.8564       20.54078 34.75955      -166.3 271.2226       27.33916 249.7159       31.12595 43.94570 2.234010 42.11432 2.658916 1.831383       3.472843 0.05 
1 1 1 14  18 7  o 100.7389 1.647755  1420.028       46.37680 38.20798      -61.9  1461.045       64.97840 1377.438       66.21242 102.1064 2.277746 99.12586 2.390791 2.980499       3.302122 0.13 
1 1 1 14  18 8  o 58.66655 1.609309  482.0147       26.35302 35.21999      80.0   472.8631       34.69156 494.5005       40.52153 58.04966 2.142689 59.32432 2.450067 -1.274662      3.254834 0.07 
1 1 1 14  18 9  o 102.2430 2.292502  1466.506       65.48688 96.05174      175.6  1466.506       65.48688 0.000000       0.000000 102.2430 2.292502 ?        ?        ?              ?        0.32 
1 1 1 14  18 10 o 56.58320 1.780608  449.0623       28.11420 28.24587      -100.1 484.8828       33.73508 367.6211       50.86723 58.75983 2.058076 50.85918 3.603119 7.900650       4.149475 0.06 
1 1 1 14  18 11 o 30.09229 2.041411  127.6696       17.06153 31.67068      4.5    137.7421       20.57021 105.4632       30.54275 31.21318 2.376661 26.90956 4.199569 4.303617       4.825443 0.04 
1 1 1 14  18 12 o 8.911141 3.470658  7.035110       12.43757 21.57600      -146.7 14.22983       14.13925 -17.57444      26.14999 10.69182 3.785683 9.494085 4.352955 1.197738       5.768849 0.01 
1 1 1 14  18 13 o 47.24101 1.722288  313.5651       22.69385 28.08702      31.4   345.9892       28.78115 260.2730       36.89825 49.56193 2.083141 42.74505 3.110944 6.816883       3.743988 0.06 
1 1 1 14  18 14 o 35.64437 2.750947  180.9022       27.18397 29.40252      76.3   283.4024       51.67947 141.6930       31.96317 44.15528 4.241234 31.25727 3.733819 12.89801       5.650617 0.05 
1 1 1 14  18 15 o 46.14897 1.765786  299.9367       22.72526 25.66833      -149.4 345.3886       28.31768 217.7061       38.08891 49.45829 2.053780 38.80492 3.552557 10.65337       4.103495 0.05 
1 1 1 14  18 16 o 67.03565 2.593645  639.7562       48.48496 31.47685      -64.8  639.7562       48.48496 0.000000       0.000000 67.03565 2.593645 ?        ?        ?              ?        0.10 
1 1 1 14  18 17 o 7.278014 3.154173  -1.131367      11.84060 14.03245      -132.9 -5.733159      12.91620 23.09743       29.63720 6.999488 3.149396 14.05415 5.388452 -7.054664      6.241322 0.00 
1 1 1 14  18 18 o 16.49012 3.277500  40.69409       14.56794 15.25692      43.4   47.72815       15.67791 -3.771697      39.41832 17.89927 3.254896 12.70191 5.621883 5.197354       6.496147 0.01 
1 1 1 14  18 19 f 14.01006 4.989058  27.88269       24.58840 20.43832      -152.7 0.000000       0.000000 27.88269       24.58840 ?        ?        14.01006 4.989058 ?              ?        0.01 
1 1 1 14  18 20 o 12.54369 4.066498  23.41581       16.28389 12.42934      133.7  25.43747       19.78715 19.17359       28.66327 13.16619 4.488846 13.15313 5.223970 0.1305389E-01  6.887641 0.01 
1 1 1 14  18 21 o 16.15517 5.434460  41.70828       28.99623 23.99763      -27.5  0.000000       0.000000 41.70828       28.99623 ?        ?        16.15517 5.434460 ?              ?        0.02 
1 1 1 14  18 22 o 18.21972 3.599704  51.12670       17.67385 12.44699      129.9  44.01905       21.69775 65.14055       30.46705 16.52694 4.553737 19.68978 5.384460 -3.162838      7.051874 0.01 
1 1 1 14  19 0  o 101.5515 2.221218  1444.362       63.02142 55.97240      -115.5 1444.362       63.02142 0.000000       0.000000 101.5515 2.221218 ?        ?        ?              ?        0.21 
1 1 1 14  19 1  o 117.6789 1.665607  1937.407       54.76234 25.65636      109.0  1930.982       77.57965 1943.787       77.31233 117.3954 2.365298 117.7864 2.349324 -0.3909683     3.333761 0.11 
1 1 1 14  19 2  o 95.68590 1.746969  1281.168       46.70292 67.57486      -15.2  1367.169       79.40070 1235.674       57.74913 98.66113 2.883591 93.92545 2.200652 4.735687       3.627391 0.22 
1 1 1 14  19 3  o 110.8153 1.641814  1718.048       50.83171 34.06245      150.6  1715.506       71.57097 1720.635       72.20703 110.6510 2.315105 110.8138 2.332248 -0.1628113     3.286197 0.13 
1 1 1 14  19 4  o 98.87111 1.916948  1368.485       52.95299 31.18950      -15.9  1360.103       96.45506 1372.101       63.35393 98.26005 3.519161 98.95673 2.291487 -0.6966858     4.199453 0.11 
1 1 1 14  19 5  f 130.7850 1.812274  2394.357       66.22053 52.05947      28.1   2489.205       94.95778 2304.560       92.39475 133.2161 2.551309 128.1741 2.580097 5.041977       3.628509 0.24 
1 1 1 14  19 6  o 79.34176 1.729867  881.1813       38.34646 18.64276      -131.4 877.5164       59.37367 883.8040       50.22690 79.01751 2.693364 79.37003 2.267327 -0.3525238     3.520651 0.05 
1 1 1 14  19 7  o 97.53294 1.633834  1331.574       44.52154 44.34245      129.1  1349.176       61.54557 1312.251       64.48302 98.08704 2.245817 96.71157 2.386471 1.375465       3.277031 0.15 
1 1 1 14  19 8  o 31.66959 1.973225  141.1283       17.37268 2.988713      -6.8   128.5170       21.61741 164.1261       29.19228 30.13286 2.592941 33.99438 3.107966 -3.861528      4.047567 0.00 
1 1 1 14  19 9  o 43.06506 1.993247  260.6967       23.91759 41.99760      -101.9 270.3051       26.47746 218.0900       55.75586 43.82844 2.169007 38.62337 5.307060 5.205074       5.733191 0.08 
1 1 1 14  19 10 o 35.78021 1.819856  180.0078       18.13268 31.19965      -131.7 170.1550       22.20884 199.7085       31.40409 34.71571 2.302771 37.48781 3.024014 -2.772102      3.800975 0.05 
1 1 1 14  19 11 o 58.51056 1.741220  480.6452       28.43251 39.14215      46.0   505.8141       34.48393 427.2044       50.24829 59.96474 2.061371 54.79990 3.297192 5.164841       3.888538 0.10 
1 1 1 14  19 12 o 30.42942 2.042392  130.7708       17.26320 45.04217      176.8  159.8673       21.07002 71.34882       30.11048 33.62115 2.256123 21.75752 5.050725 11.86363       5.531719 0.06 
1 1 1 14  19 13 o 17.00130 4.646250  43.33857       22.69413 13.18086      19.0   118.3454       40.19154 8.230891       27.49701 27.98459 5.335176 12.16157 5.011178 15.82302       7.319563 0.01 
1 1 1 14  19 14 o 16.85842 3.122142  41.76567       14.16408 22.84120      -65.2  39.88325       16.08858 48.25220       29.86520 16.36004 3.616154 17.89356 5.468608 -1.533520      6.556084 0.02 
1 1 1 14  19 15 o 53.97050 1.855808  411.0755       27.94176 22.95447      -177.5 421.7276       31.13901 367.0482       63.30641 54.60717 2.044617 49.70604 4.611129 4.901127       5.044102 0.07 
1 1 1 14  19 16 o 49.43441 1.690500  344.8174       23.31395 34.82092      12.6   357.4964       28.30668 318.0779       41.10779 50.22934 2.021196 46.89772 3.155710 3.331619       3.747498 0.09 
1 1 1 14  19 17 o 29.69732 5.894687  141.7967       47.18290 37.98852      139.8  0.000000       0.000000 141.7967       47.18290 ?        ?        29.69732 5.894687 ?              ?        0.06 
1 1 1 14  19 18 o 13.29092 3.804818  26.88154       14.84705 16.49971      -52.2  24.99823       17.84428 31.11845       26.76473 13.00844 4.259614 14.66835 5.207051 -1.659915      6.727384 0.01 
1 1 1 14  19 19 o 17.95695 3.278688  48.57976       15.84322 36.61705      18.4   49.28988       22.03727 47.82009       22.79325 17.64612 4.466589 17.33377 4.622103 0.3123493      6.427617 0.03 
1 1 1 14  19 20 o 40.23210 3.586650  242.9164       39.89327 14.67604      -109.3 0.000000       0.000000 242.9164       39.89327 ?        ?        40.23210 3.586650 ?              ?        0.03 
1 1 1 14  19 21 o 18.58312 3.457454  52.81718       17.29042 7.921868      158.8  52.34542       21.18418 53.75862       29.92575 18.13850 4.254261 17.89387 5.475197 0.2446346      6.933723 0.01 
1 1 1 14  19 22 o 11.46727 4.080317  18.55087       16.44371 8.253616      -33.4  15.35606       19.81041 25.62844       29.48577 11.33048 4.389271 13.79070 5.351444 -2.460213      6.921247 0.00 
1 1 1 14  20 0  o 61.15219 1.446411  523.0823       24.71238 57.45462      -100.6 545.3629       35.91431 503.0470       34.05680 62.36511 2.064019 59.89686 2.038084 2.468246       2.900683 0.14 
1 1 1 14  20 1  o 77.49295 1.644344  840.3018       35.60128 39.28685      74.7   818.7330       44.87229 876.9434       58.48623 76.42242 2.103584 79.01427 2.653100 -2.591843      3.385854 0.11 
1 1 1 14  20 2  o 93.67125 1.551089  1227.602       40.59325 18.31149      31.1   1219.903       57.13303 1235.451       57.68600 93.30605 2.191627 93.89781 2.198893 -0.5917664     3.104571 0.07 
1 1 1 14  20 3  o 69.65568 1.815620  679.7531       35.30383 25.05984      -85.9  687.6902       67.64906 676.7824       41.38655 69.79352 3.480231 69.46477 2.135009 0.3287506      4.082924 0.07 
1 1 1 14  20 4  o 21.46516 2.434477  65.45656       14.34240 48.73931      43.7   57.90474       19.16597 75.06767       21.62181 19.97603 3.564876 22.82484 3.502225 -2.848818      4.997391 0.04 
1 1 1 14  20 5  o 58.91731 1.561119  486.1730       25.67479 32.64589      -163.5 518.0161       35.42500 450.9378       37.26405 60.75637 2.090039 56.64477 2.359781 4.111599       3.152273 0.07 
1 1 1 14  20 6  o 73.18578 1.552673  749.7925       31.74807 52.74096      122.9  765.9166       43.40405 731.2394       46.55889 73.87435 2.105081 72.14648 2.312801 1.727875       3.127365 0.15 
1 1 1 14  20 7  o 22.03731 2.439525  69.05791       14.76894 18.16857      -150.6 76.92959       18.61158 55.67215       24.27008 23.18834 2.938681 19.38772 4.557878 3.800617       5.423108 0.02 
1 1 1 14  20 8  o 28.10505 2.621935  112.1541       20.35059 16.05187      -87.0  110.6492       22.24165 119.8922       50.43430 27.86408 2.899359 28.08920 6.547885 -0.2251186     7.161081 0.02 
1 1 1 14  20 9  o 84.83610 1.601567  1008.750       37.96091 57.88593      49.8   1046.204       52.01144 966.0560       55.53088 86.25323 2.160004 82.81602 2.402529 3.437210       3.230753 0.22 
1 1 1 14  20 10 o 37.56265 1.828923  198.5312       19.13617 12.46032      -125.0 212.7328       24.22363 174.9557       31.21045 38.81732 2.243141 34.98117 3.229864 3.836147       3.932392 0.02 
1 1 1 14  20 11 o 39.16909 1.779603  215.8911       19.42412 6.910933      53.6   240.6388       24.51904 174.1860       31.82955 41.29419 2.132443 34.84692 3.308960 6.447269       3.936563 0.01 
1 1 1 14  20 12 o 41.23032 1.773438  239.3366       20.38106 3.431251      87.7   271.9466       25.72538 184.3636       33.40116 43.88675 2.104189 35.79035 3.380342 8.096397       3.981749 0.01 
1 1 1 14  20 13 o 17.95987 3.089735  47.25715       14.94470 35.45532      -90.5  54.75852       16.52118 13.48262       35.05624 19.34475 3.166235 13.84465 5.676440 5.500098       6.499771 0.03 
1 1 1 14  20 14 o 46.31373 1.717775  302.4447       22.18880 27.47945      52.5   339.6424       27.51889 233.3215       37.51331 48.99915 2.014460 40.12313 3.377750 8.876019       3.932842 0.07 
1 1 1 14  20 15 o 52.91483 1.860309  395.9702       27.45978 8.709783      96.6   413.8521       30.82081 327.1350       60.47038 54.02948 2.045443 46.57019 4.712323 7.459286       5.137103 0.03 
1 1 1 14  20 16 o 23.40338 2.452076  78.98504       15.79556 39.32852      -144.5 79.70451       16.83933 73.71519       45.57399 23.46185 2.613228 21.07920 6.800454 2.382656       7.285268 0.05 
1 1 1 14  20 17 o 25.63082 2.254887  94.41461       15.98279 25.35765      27.6   106.9722       18.78941 61.54488       30.39890 27.20996 2.499481 19.47710 5.399072 7.732853       5.949570 0.04 
1 1 1 14  20 18 o 35.05740 2.093021  175.9103       20.40716 6.406794      -98.2  240.0518       29.69134 118.4807       28.09494 40.70383 2.624854 28.02985 3.676049 12.67398       4.516989 0.01 
1 1 1 14  20 19 o 23.86500 3.629883  86.63152       23.44105 9.697131      -139.6 0.000000       0.000000 86.63152       23.44105 ?        ?        23.86500 3.629883 ?              ?        0.01 
1 1 1 14  20 20 o 7.757899 3.392092  -1.292063      13.95260 15.88935      135.4  10.66961       16.55112 -30.67010      25.93839 10.10952 3.983945 8.208127 3.935504 1.901398       5.600001 0.01 
1 1 1 14  20 21 o 21.62062 3.019875  70.06925       17.74484 14.29824      -106.1 76.52248       21.66829 56.92875       30.92017 22.31007 3.598685 18.20210 5.564638 4.107967       6.626894 0.02 
1 1 1 14  21 0  o 55.61205 1.477443  433.0419       22.93536 27.56531      -114.4 453.1148       33.15729 414.6264       31.75887 56.82179 2.092163 54.35120 2.095363 2.470592       2.961029 0.07 
1 1 1 14  21 1  o 22.97423 2.978447  75.45030       18.66843 47.90847      58.5   0.000000       0.000000 75.45030       18.66843 ?        ?        22.97423 2.978447 ?              ?        0.05 
1 1 1 14  21 2  o 108.5077 1.636589  1648.273       49.61481 41.04460      -168.6 1694.930       71.32664 1604.535       69.06010 109.9140 2.322673 106.9451 2.311296 2.968903       3.276721 0.19 
1 1 1 14  21 3  o 74.98953 1.665457  787.4069       34.89354 68.05772      -31.8  799.8245       44.63817 767.8984       55.94981 75.49463 2.118405 73.86263 2.715833 1.632004       3.444328 0.21 
1 1 1 14  21 4  o 51.56306 1.539309  372.5475       22.15077 7.227786      -165.4 362.8815       30.26676 383.6959       32.50468 50.81712 2.136560 52.24286 2.232082 -1.425743      3.089835 0.02 
1 1 1 14  21 5  o 73.53567 1.533045  757.2016       31.49660 30.00298      144.2  772.0612       43.73076 741.1846       45.40208 74.14469 2.113194 72.62173 2.240361 1.522957       3.079742 0.10 
1 1 1 14  21 6  f 56.12603 1.569117  441.6378       24.58125 29.88942      4.6    485.9350       33.91148 392.5931       35.68238 58.79987 2.067454 52.78090 2.426216 6.018967       3.187615 0.08 
1 1 1 14  21 7  f 84.48844 1.868841  1001.693       44.11440 22.02931      -64.3  1036.522       51.41057 904.4434       85.90671 85.88398 2.142542 79.60535 3.874183 6.278625       4.427164 0.09 
1 1 1 14  21 8  o 59.11740 1.584898  490.3322       26.15385 12.19191      -172.3 505.4656       34.79952 470.6891       39.64703 59.93029 2.081498 57.74331 2.463185 2.186981       3.224890 0.04 
1 1 1 14  21 9  o 61.50289 1.753249  531.4488       30.09584 30.13813      74.6   581.7007       45.07035 491.0107       40.43057 64.15492 2.519390 58.95020 2.460194 5.204720       3.521346 0.10 
1 1 1 14  21 11 o 33.22821 1.889916  155.8619       17.47294 22.39727      -113.2 154.6178       21.59901 158.2179       29.72342 32.99956 2.358234 33.14735 3.251294 -0.1477852     4.016489 0.04 
1 1 1 14  21 12 o 14.50282 3.345593  31.33246       13.28005 40.99217      36.7   42.92674       15.31859 -3.741053      26.64320 17.02605 3.339651 10.67089 4.676043 6.355162       5.746185 0.03 
1 1 1 14  21 13 o 40.14565 1.784046  227.6193       19.96040 7.878659      150.3  242.4310       24.54295 198.6830       34.30411 41.33876 2.132203 36.98698 3.356102 4.351776       3.976142 0.02 
1 1 1 14  21 14 o 17.32076 3.182936  44.56443       14.83558 33.41156      -135.3 52.61244       15.75830 -18.18244      44.00085 18.88358 3.093902 12.46196 5.688255 6.421624       6.475220 0.03 
1 1 1 14  21 15 o 52.29811 1.851656  387.4922       27.01290 25.61902      80.0   417.1799       30.49745 279.3920       58.19542 54.19656 2.017622 42.55807 4.988960 11.63849       5.381497 0.08 
1 1 1 14  21 16 o 26.03654 2.164637  97.25442       15.60403 37.41113      -20.0  91.26837       18.14982 114.2161       30.55179 25.06015 2.631465 27.36125 4.124656 -2.301100      4.892586 0.06 
1 1 1 14  21 17 o 20.94365 2.783308  64.60873       15.88357 25.69731      59.4   79.94088       19.70935 36.20229       26.82743 23.18826 3.121445 15.28314 5.226382 7.905118       6.087568 0.03 
1 1 1 14  21 18 o 8.163186 3.770135  -12.69838      20.12321 41.20271      -139.9 0.000000       0.000000 -12.69838      20.12321 ?        ?        8.163186 3.770135 ?              ?        0.02 
1 1 1 14  21 19 o 29.24650 2.426751  124.4564       19.65104 11.15248      -30.3  154.4391       24.27211 67.41312       33.47920 32.44969 2.701721 19.72751 5.733777 12.72218       6.338414 0.02 
1 1 1 14  21 20 o 15.89486 5.475511  41.88016       29.46095 3.583492      -170.3 0.000000       0.000000 41.88016       29.46095 ?        ?        15.89486 5.475511 ?              ?        0.00 
1 1 1 14  21 21 o 25.68387 2.674775  97.37504       18.91281 12.42688      10.8   103.4877       22.88855 84.21865       33.57920 26.19802 3.192958 22.09390 5.469347 4.104118       6.333146 0.02 
1 1 1 14  22 0  o 62.87676 2.059834  555.0803       36.13655 9.507717      109.0  0.000000       0.000000 555.0803       36.13655 ?        ?        62.87676 2.059834 ?              ?        0.03 
1 1 1 14  22 1  o 77.02370 1.493167  830.5727       32.13244 4.532121      105.3  853.7560       46.08956 808.6478       44.82125 77.97701 2.117519 75.88783 2.116046 2.089180       2.993583 0.02 
1 1 1 14  22 2  o 42.46732 1.585349  252.9420       18.77705 32.35137      -159.1 244.4695       26.15901 261.9474       26.96904 41.66341 2.255684 43.13266 2.245674 -1.469254      3.182949 0.06 
1 1 1 14  22 3  o 21.95801 2.240145  68.42298       13.55065 27.79669      -91.3  68.91434       18.67570 67.87671       19.69165 21.87447 3.146215 21.66098 3.362816 0.2134895      4.605127 0.03 
1 1 1 14  22 4  o 46.60351 1.679143  304.8363       21.82764 27.33625      -29.2  327.7946       27.97064 269.0796       34.90694 48.26953 2.078920 43.57554 2.883417 4.693993       3.554716 0.07 
1 1 1 14  22 5  o 38.90859 2.128156  213.4053       23.04639 19.03065      -18.3  245.9905       25.55484 71.44263       53.33965 41.76980 2.197508 22.14114 7.369474 19.62866       7.690136 0.04 
1 1 1 14  22 6  o 51.55648 1.585222  373.0550       22.80698 9.754776      -12.9  387.2975       30.58048 355.2039       34.23609 52.44286 2.091313 50.14341 2.451192 2.299442       3.222100 0.03 
1 1 1 14  22 7  f 31.27737 1.909076  137.9750       16.60316 50.99322      125.7  151.8987       21.41239 116.9807       26.29284 32.74466 2.356283 28.48845 3.368455 4.256207       4.110786 0.09 
1 1 1 14  22 8  o 45.83791 1.635326  295.2899       20.90949 23.32958      -168.3 333.6363       27.98459 246.8257       31.46067 48.64250 2.063861 41.67495 2.716789 6.967552       3.411812 0.06 
1 1 1 14  22 9  o 38.08050 2.361899  205.5943       25.00529 20.91646      -11.2  289.7045       46.96018 172.3087       29.54159 44.75388 3.791317 34.66385 3.082438 10.09003       4.886258 0.05 
1 1 1 14  22 10 o 40.13109 1.745540  226.9473       19.52458 23.46370      -154.4 270.3614       25.44072 164.7345       30.45463 43.72945 2.088341 33.78925 3.266688 9.940197       3.877166 0.05 
1 1 1 14  22 11 o 14.24308 3.507035  30.37418       13.86146 14.62336      50.6   34.56593       16.73862 21.22616       24.72778 15.14648 3.924113 13.27816 4.959795 1.868320       6.324416 0.01 
1 1 1 14  22 12 o 62.38257 2.056731  551.2353       35.79789 24.24054      -105.7 551.2353       35.79789 0.000000       0.000000 62.38257 2.056731 ?        ?        ?              ?        0.10 
1 1 1 14  22 13 o 59.03013 2.082229  494.8993       34.28722 20.48330      -157.3 494.8993       34.28722 0.000000       0.000000 59.03013 2.082229 ?        ?        ?              ?        0.08 
1 1 1 14  22 14 o 25.53568 2.253681  93.60522       15.91384 35.99966      29.2   105.6061       18.09585 52.65059       33.42904 27.08192 2.416975 18.13727 5.821759 8.944653       6.303543 0.06 
1 1 1 14  22 15 o 17.17505 3.203011  44.33741       14.80452 11.09459      -80.3  59.17221       16.21906 -29.75344      36.24656 19.98241 2.997496 10.33121 4.865260 9.651203       5.714520 0.01 
1 1 1 14  22 16 o 35.26006 2.044454  177.9896       20.05417 26.02852      119.8  178.5577       22.32690 175.6178       45.62192 35.21252 2.281734 33.06683 5.102181 2.145695       5.589147 0.06 
1 1 1 14  22 17 o 20.42649 2.678658  61.55015       14.91898 24.62614      -149.4 90.31066       19.72227 23.07837       22.81023 24.69161 2.915015 12.88375 4.772974 11.80786       5.592727 0.03 
1 1 1 14  22 18 f 10.41481 3.566046  15.55482       12.49056 3.509626      143.6  5.477077       15.99934 31.28303       19.98757 9.166095 3.803942 14.03873 4.501207 -4.872639      5.893288 0.00 
1 1 1 14  22 19 o 10.18459 3.743080  13.73226       13.98064 9.694777      64.3   28.07288       15.97479 -33.19093      28.89648 13.32273 3.984264 8.596117 4.129972 4.726617       5.738556 0.01 
1 1 1 14  22 20 o 13.71398 3.959239  30.01398       16.01229 9.641396      18.3   39.24475       18.25852 -0.7304679     33.32191 15.57397 4.129537 11.43951 5.109505 4.134458       6.569636 0.01 
1 1 1 14  23 0  o 69.87949 1.634093  684.4515       31.90342 72.86076      179.0  816.2144       55.99823 621.1306       38.81961 76.05998 2.639160 66.46478 2.093103 9.595207       3.368419 0.27 
1 1 1 14  23 1  o 89.71471 1.717124  1128.739       43.04038 40.86279      -41.8  1191.474       73.01118 1095.326       53.28327 91.82011 2.849487 88.27724 2.160385 3.542870       3.575869 0.21 
1 1 1 14  23 2  o 68.45690 1.481322  656.6828       28.33202 17.69226      38.6   690.7260       40.64124 624.4963       39.51744 70.07427 2.078153 66.61626 2.125955 3.458015       2.972946 0.07 
1 1 1 14  23 3  o 35.66710 1.695898  178.8837       16.85126 27.67807      -110.7 177.4790       23.20091 180.4520       24.51601 35.41845 2.358006 35.69273 2.473743 -0.2742805     3.417542 0.06 
1 1 1 14  23 4  o 63.53365 3.706654  578.2632       65.50981 26.05494      36.5   0.000000       0.000000 578.2632       65.50981 ?        ?        63.53365 3.706654 ?              ?        0.10 
1 1 1 14  23 5  o 24.83992 2.059572  87.41343       14.16511 20.07881      -164.9 73.23008       18.23721 108.9821       22.48956 22.53878 2.968198 27.56899 2.966396 -5.030207      4.196392 0.03 
1 1 1 14  23 6  o 24.66015 2.238919  86.43542       15.25774 15.95498      -155.0 89.60987       18.95331 80.59019       25.71886 25.00408 2.758900 23.34367 4.092535 1.660410       4.935622 0.02 
1 1 1 14  23 7  o 20.72506 2.452248  61.55144       13.92467 13.26931      169.0  66.31145       18.01767 54.49200       21.94217 21.36820 3.109136 19.05493 4.231727 2.313269       5.251118 0.02 
1 1 1 14  23 8  o 37.08426 2.322341  195.1840       23.94092 2.986656      12.1   290.6594       47.43327 162.5474       27.73257 44.73145 3.832304 33.65201 2.980421 11.07944       4.854839 0.01 
1 1 1 14  23 9  o 33.10621 1.872133  154.9554       17.24581 23.98122      -23.6  179.8078       22.23448 117.4262       27.32296 35.58009 2.248203 28.35117 3.525351 7.228912       4.181210 0.05 
1 1 1 14  23 10 o 18.68321 2.785933  50.86770       14.09843 32.61900      100.4  64.71223       17.16890 22.20456       24.70388 21.05509 3.003650 13.37435 4.964828 7.680737       5.802709 0.04 
1 1 1 14  23 11 o 8.552054 3.399749  6.056752       12.15085 5.948977      -35.4  15.34682       13.96727 -22.85497      24.63991 10.74722 3.766187 8.588500 4.034175 2.158725       5.518943 0.00 
1 1 1 14  23 12 o 17.88002 3.394369  47.99157       16.33656 30.35587      -90.2  47.99157       16.33656 0.000000       0.000000 17.88002 3.394369 ?        ?        ?              ?        0.04 
1 1 1 14  23 13 f 30.04424 2.253585  129.5007       18.77887 7.534616      63.5   137.0988       23.27592 115.3330       31.78370 30.72904 2.739815 27.42725 4.288061 3.301788       5.088620 0.02 
1 1 1 14  23 14 o 19.38076 2.646479  55.13538       13.95617 21.52651      91.5   55.14256       16.17521 55.11450       27.60735 19.20865 3.121027 18.38738 5.163070 0.8212719      6.033084 0.03 
1 1 1 14  23 15 o 43.88211 1.909810  274.8418       23.35863 7.917956      -45.1  298.0023       26.46756 193.2637       49.67378 45.60603 2.082710 34.39190 5.342986 11.21414       5.734560 0.02 
1 1 1 14  23 16 o 25.47258 2.318367  94.25156       16.31873 16.44361      -136.6 144.1075       21.94304 32.55586       24.40989 31.43613 2.519446 14.42809 4.983470 17.00805       5.584137 0.03 
1 1 1 14  23 17 o 15.81231 3.419364  38.82740       14.66562 12.50496      -62.9  36.74301       16.91890 45.12669       29.41225 15.17474 3.952095 16.33922 5.473073 -1.164474      6.750820 0.01 
1 1 1 14  23 18 o 10.62884 3.718667  16.21449       13.61356 7.271165      50.4   15.67880       15.54418 17.97810       28.20428 10.73757 3.946750 12.56229 5.113978 -1.824725      6.459846 0.00 
1 1 1 14  23 19 o 11.24407 4.071019  18.05449       16.44794 11.58023      -174.0 18.05449       16.44794 0.000000       0.000000 11.24407 4.071019 ?        ?        ?              ?        0.01 
1 1 1 14  24 0  o 36.41937 1.525565  186.3570       15.48856 51.94420      -165.9 192.5434       25.84539 182.8902       19.34761 36.83869 2.526419 36.01625 1.929774 0.8224373      3.179123 0.13 
1 1 1 14  24 1  o 24.90323 1.956112  87.75541       13.50090 32.26691      4.8    90.44279       20.06979 85.53412       18.24650 25.09289 2.917046 24.43851 2.718299 0.6543789      3.987268 0.06 
1 1 1 14  24 2  o 34.56460 1.741296  168.2537       16.76154 15.83795      37.4   172.7812       22.45366 162.5554       25.19049 34.92104 2.314443 33.78293 2.691104 1.138107       3.549463 0.04 
1 1 1 14  24 3  o 40.54833 1.680345  231.3443       18.99504 4.651124      144.0  275.5726       30.26941 202.6130       24.39671 44.08557 2.467363 37.81586 2.320291 6.269714       3.386979 0.01 
1 1 1 14  24 4  o 30.69920 1.763208  132.9292       15.05951 26.41133      -152.2 147.1273       21.06835 118.0966       21.53401 32.18477 2.359379 28.73529 2.714414 3.449476       3.596486 0.06 
1 1 1 14  24 5  o 47.46889 1.554227  316.7799       20.58488 5.629081      56.6   323.3653       28.14561 309.2061       30.18399 47.83315 2.111262 46.71592 2.319860 1.117233       3.136746 0.02 
1 1 1 14  24 6  o 33.35080 2.392544  158.2754       22.14531 17.22833      130.4  161.4668       46.90594 157.3600       25.12135 32.56862 5.339754 33.16110 2.735776 -0.5924759     5.999787 0.04 
1 1 1 14  24 7  o 22.77248 2.214030  74.03109       13.90895 41.46293      -17.3  68.99763       17.72034 82.10868       22.44811 21.78355 2.990450 23.63842 3.505011 -1.854868      4.607373 0.06 
1 1 1 14  24 8  o 55.50576 1.678784  434.3431       26.00424 22.85333      43.4   439.3875       31.99787 424.5308       44.62709 55.69971 2.059709 54.36114 2.949367 1.338573       3.597384 0.09 
1 1 1 14  24 9  o 17.10014 2.913267  43.05289       13.41997 34.74866      -135.0 50.98234       16.61942 28.19421       22.75015 18.51449 3.335537 14.05801 4.812717 4.456477       5.855600 0.04 
1 1 1 14  24 10 o 13.47897 3.329558  27.43268       12.46419 16.54072      82.6   24.93682       14.60954 34.10844       23.89335 12.88067 3.799876 15.05079 4.929042 -2.170114      6.223706 0.02 
1 1 1 14  24 11 o 18.46000 3.136712  50.78506       15.59944 3.785846      -29.4  63.59114       16.76904 -31.52948      42.51462 20.76290 2.975697 11.30425 5.306436 9.458641       6.083834 0.01 
1 1 1 14  24 12 o 21.50546 2.464257  67.21676       14.53915 15.38179      -152.6 65.64194       17.17926 71.19209       27.29461 21.05491 3.005591 21.15085 4.736879 -0.9593964E-01 5.609955 0.02 
1 1 1 14  24 13 o 29.15361 1.991384  121.7278       16.12288 20.68375      64.8   125.7436       19.17877 112.0512       29.77124 29.49376 2.346785 26.94491 4.082392 2.548847       4.708856 0.04 
1 1 1 14  24 14 o 22.75597 4.493217  82.83585       27.55274 15.47366      -87.1  0.000000       0.000000 82.83585       27.55274 ?        ?        22.75597 4.493217 ?              ?        0.03 
1 1 1 14  24 15 o 28.08896 2.210111  114.2923       17.20483 19.05862      -160.6 158.7359       23.32306 61.23669       25.48274 32.94176 2.554064 19.24490 4.764854 13.69686       5.406207 0.04 
1 1 1 14  24 16 o 6.659565 3.020126  -5.465874      12.15456 24.16550      50.0   2.862670       13.71708 -35.90274      26.22267 8.222473 3.474347 7.901047 3.829807 0.3214259      5.170929 0.01 
1 1 1 14  24 17 o 6.653890 3.006242  -4.792850      11.90885 14.72207      -33.2  -4.159370      13.18978 -7.587317      27.70260 7.113620 3.193151 9.971519 4.536771 -2.857899      5.547838 0.01 
1 1 1 14  24 18 o 7.658214 3.372717  -1.459026      14.02000 7.787504      136.8  -1.459026      14.02000 0.000000       0.000000 7.658214 3.372717 ?        ?        ?              ?        0.00 
1 1 1 14  25 0  o 20.32439 1.461394  58.27943       8.243023 45.04466      96.8   121.3665       22.51031 48.50977       8.858317 29.08967 2.804415 18.49231 1.734804 10.59736       3.297618 0.07 
1 1 1 14  25 1  o 74.81347 1.862029  788.1634       38.92038 25.78918      -156.8 906.8491       48.19545 565.6591       65.98969 80.11258 2.155208 62.49426 3.797342 17.61832       4.366317 0.15 
1 1 1 14  25 2  o 15.72962 1.869479  35.32979       8.055272 28.51727      -47.4  63.94664       18.16903 28.32870       8.986772 20.91521 3.211781 13.95695 2.390578 6.958261       4.003798 0.03 
1 1 1 14  25 3  o 70.86301 1.501603  705.4492       29.72935 15.35457      164.0  750.5504       42.97483 664.0558       41.17050 72.86327 2.113264 68.51707 2.153357 4.346199       3.017090 0.08 
1 1 1 14  25 4  o 42.32098 1.577446  252.1981       18.61917 17.74299      -33.6  279.0933       26.85830 227.3143       25.83449 44.36903 2.173257 39.98899 2.322316 4.380039       3.180597 0.06 
1 1 1 14  25 5  o 49.35028 2.275651  345.9145       31.29215 27.94971      120.3  0.000000       0.000000 345.9145       31.29215 ?        ?        49.35028 2.275651 ?              ?        0.10 
1 1 1 14  25 6  o 54.06416 2.079364  414.4075       31.35020 15.38373      -58.5  414.4075       31.35020 0.000000       0.000000 54.06416 2.079364 ?        ?        ?              ?        0.07 
1 1 1 14  25 7  o 28.29333 1.951973  113.8024       15.33553 1.825680      -64.2  124.6230       19.72743 97.27722       24.37914 29.48189 2.416173 25.65360 3.491979 3.828281       4.246388 0.00 
1 1 1 14  25 8  o 12.30346 3.333120  22.78474       11.73920 15.47431      109.6  16.14685       14.10757 37.72821       21.16718 10.89853 3.787307 15.61912 4.564728 -4.720585      5.931310 0.02 
1 1 1 14  25 9  o 20.43980 2.489233  60.71773       13.92240 10.18618      -55.5  58.36533       15.77655 68.99818       29.59943 19.89015 2.926377 20.70493 5.140581 -0.8147831     5.915172 0.02 
1 1 1 14  25 10 o 44.20714 2.089820  279.2091       25.73835 17.14002      -23.3  279.2091       25.73835 0.000000       0.000000 44.20714 2.089820 ?        ?        ?              ?        0.06 
1 1 1 14  25 11 o 21.64175 2.385472  68.08562       14.18474 16.60626      112.8  74.74820       17.01080 52.87973       25.69861 22.54567 2.757893 18.02123 4.952019 4.524439       5.668197 0.03 
1 1 1 14  25 12 o 16.44591 3.050768  40.87851       13.50174 9.633672      138.7  42.42465       15.75164 36.59607       26.21475 16.58046 3.509843 15.17377 5.166858 1.406691       6.246232 0.01 
1 1 1 14  25 13 o 9.785573 4.080069  6.348574       18.53035 8.003164      -104.8 19.02654       27.72965 -3.880977      24.90851 12.73000 5.110542 9.885094 4.416251 2.844902       6.754325 0.01 
1 1 1 14  25 14 o 13.17468 3.205536  26.90796       11.68523 3.862450      30.3   23.97936       13.83605 34.19291       21.82207 12.38423 3.708997 14.50027 4.708006 -2.116039      5.993495 0.00 
1 1 1 14  25 15 o 5.111780 2.470960  -15.94719      10.72659 10.77596      -50.6  -10.43662      13.01901 -27.59492      18.92781 6.367704 2.971975 6.695961 3.247584 -0.3282566     4.402208 0.00 
1 1 1 14  25 16 o 10.21152 3.605590  14.93853       12.81876 18.46301      -103.2 21.21699       14.99786 -2.081595      24.69359 11.72045 3.907912 9.860519 4.401769 1.859926       5.886199 0.01 
1 1 1 14  25 17 o 7.514774 3.340546  -2.511282      14.06880 16.81258      78.0   -2.511282      14.06880 0.000000       0.000000 7.514774 3.340546 ?        ?        ?              ?        0.01 
1 1 1 14  26 0  o 32.41342 1.946355  148.9126       17.54496 16.06970      88.5   145.8641       26.33604 151.3453       23.52575 31.76606 3.003050 32.49265 2.613506 -0.7265949     3.981046 0.05 
1 1 1 14  26 1  o 15.51392 1.819097  34.40630       7.735165 25.00322      -58.9  36.54656       20.32461 34.04380       8.364624 15.50661 4.455671 15.39631 1.991130 0.1102972      4.880329 0.03 
1 1 1 14  26 2  o 15.16584 1.724514  32.83237       7.177458 18.51606      126.7  60.73912       18.79951 28.07049       7.765717 20.22911 3.449931 13.94098 2.055373 6.288127       4.015791 0.02 
1 1 1 14  26 3  o 19.98796 1.735978  56.77085       9.598415 15.92692      -141.5 73.79854       19.81059 51.54742       10.97230 22.38932 3.262880 18.96099 2.106741 3.428328       3.883909 0.03 
1 1 1 14  26 4  o 27.89010 1.937300  110.6061       15.00203 16.80362      63.6   140.3596       22.02129 84.83865       20.49318 31.24735 2.544432 24.05463 3.122944 7.192720       4.028265 0.04 
1 1 1 14  26 5  o 18.45066 2.481110  49.46368       12.46608 26.13234      -77.9  61.41578       17.01470 35.61255       18.31660 20.40223 3.080848 15.21681 4.180435 5.185418       5.193040 0.04 
1 1 1 14  26 6  o 7.988706 3.250324  4.246748       11.38584 18.12302      -117.2 26.29684       15.13591 -24.49407      17.28037 13.16934 3.863112 6.587246 3.172207 6.582090       4.998653 0.01 
1 1 1 14  26 7  f 12.68786 3.297823  24.45139       11.79637 20.70939      38.2   18.88471       14.40330 35.79278       20.55879 11.45847 3.829860 15.14447 4.517727 -3.685998      5.922641 0.02 
1 1 1 14  26 8  o 11.15690 3.341674  18.66626       11.23090 11.90773      -122.8 15.25605       12.88239 29.46767       22.92693 10.47545 3.620224 14.01877 4.830257 -3.543322      6.036341 0.01 
1 1 1 14  26 9  o 5.637347 2.634926  -9.270932      10.29442 2.131328      101.3  -4.052386      11.65591 -27.77622      21.94923 6.734323 3.013923 7.517981 3.608712 -0.7836585     4.701759 0.00 
1 1 1 14  26 10 o 10.00200 3.422983  14.11183       11.50812 20.57177      34.0   14.80723       13.48071 12.24346       22.09661 10.39757 3.694996 11.23225 4.543345 -0.8346825     5.856192 0.02 
1 1 1 14  26 11 o 23.99695 2.394088  84.12462       15.83720 20.17454      169.2  82.51135       17.86568 90.04330       34.21995 23.59641 2.762171 22.95639 5.422376 0.6400185      6.085372 0.04 
1 1 1 14  26 12 o 23.23311 2.334814  78.99417       14.95026 15.18139      -158.4 83.88126       18.14915 68.67776       26.36909 23.72408 2.791507 20.29739 4.736753 3.426687       5.498122 0.03 
1 1 1 14  26 13 o 18.83746 2.470429  52.58722       12.68882 24.46658      -89.3  66.51119       15.40055 23.15539       22.39047 21.12259 2.669114 12.60388 4.717213 8.518713       5.419988 0.04 
1 1 1 14  26 14 o 24.01566 2.319489  84.76855       15.36971 18.67351      63.4   118.4408       21.63820 50.48023       21.83524 28.12742 2.790210 17.32780 4.478152 10.79963       5.276279 0.04 
1 1 1 14  26 15 o 18.87842 2.782517  53.93926       14.23664 3.216381      159.1  86.62490       19.23645 14.35502       21.16936 23.89945 2.942968 11.08463 4.459966 12.81482       5.343441 0.00 
1 1 1 14  26 16 o 19.83775 3.623240  62.75340       19.34194 12.00568      -22.7  62.75340       19.34194 0.000000       0.000000 19.83775 3.623240 ?        ?        ?              ?        0.02 
1 1 1 14  27 0  o 26.81205 1.434735  101.5079       10.70849 23.59316      24.8   177.6500       28.34533 88.83150       11.56558 34.97460 2.927639 25.02970 1.663305 9.944897       3.367143 0.06 
1 1 1 14  27 1  o 35.25272 1.338815  175.1040       13.16237 33.79246      24.3   205.4230       28.67497 167.0105       14.81537 37.69116 2.741780 34.37783 1.546453 3.313328       3.147836 0.12 
1 1 1 14  27 2  o 30.28108 1.551782  129.7122       13.08466 26.52287      -173.1 104.8436       40.82495 132.5593       13.81336 25.20696 5.901562 30.59495 1.621784 -5.387991      6.120345 0.08 
1 1 1 14  27 3  o 16.09755 1.693578  37.04116       7.502889 2.050595      -94.4  38.95721       18.54245 36.66603       8.204550 15.82489 4.145229 15.97453 1.873881 -0.1496344     4.549104 0.00 
1 1 1 14  27 4  o 5.698362 2.235609  2.811286       5.191673 28.07912      -131.7 8.828644       15.97087 2.100291       5.489829 9.787850 3.895515 5.615773 2.267083 4.172078       4.507184 0.01 
1 1 1 14  27 5  o 9.151780 3.671519  7.183467       14.30172 10.56638      -12.4  2.479414       15.20107 43.44613       42.20538 8.632527 3.653008 16.91744 6.444003 -8.284913      7.407405 0.01 
1 1 1 14  27 6  o 34.09703 1.771180  165.6047       16.81507 11.84507      98.6   201.1304       21.90874 114.6796       26.23082 37.44154 2.102818 27.58289 3.481163 9.858644       4.066981 0.04 
1 1 1 14  27 7  f 33.25184 2.037287  158.6873       18.83602 15.47458      41.6   168.6175       20.50975 105.1874       47.60551 34.22609 2.155778 23.92131 6.801717 10.30478       7.135176 0.05 
1 1 1 14  27 8  o 32.11196 1.977932  148.0401       17.65942 5.764115      -179.5 159.6335       24.06300 134.5078       25.99739 33.01584 2.630388 29.99219 3.149422 3.023651       4.103389 0.02 
1 1 1 14  27 9  o 14.34450 3.068955  31.56048       11.92762 22.67947      -125.2 33.73075       14.17364 26.29368       22.07997 14.67895 3.504602 13.18773 4.724191 1.491215       5.882195 0.03 
1 1 1 14  27 10 o 22.65516 2.193820  74.81628       13.71249 17.28057      96.1   68.93023       16.59567 87.48186       24.34418 21.44193 2.840028 23.59630 3.823396 -2.154371      4.762784 0.04 
1 1 1 14  27 11 o 30.86769 1.812500  136.9791       15.56244 6.826214      126.5  158.1046       19.53701 100.3039       25.74189 32.99541 2.130698 25.24013 3.765394 7.755281       4.326438 0.02 
1 1 1 14  27 12 o 29.12548 1.870465  122.3943       15.14020 21.47584      -82.7  161.3957       19.35741 60.94308       24.29809 33.33402 2.088996 18.95018 4.629552 14.38384       5.079041 0.06 
1 1 1 14  27 13 o 7.186824 3.113340  0.3149622      11.52618 11.44374      43.6   -5.884684      12.66015 30.34545       27.86357 6.700221 3.055577 13.72544 5.234021 -7.025216      6.060654 0.01 
1 1 1 14  27 14 o 28.66309 2.086283  119.9329       16.59295 5.176401      139.0  170.0797       24.23080 75.65311       22.76927 33.78281 2.586888 21.57851 3.921125 12.20430       4.697575 0.01 
1 1 1 14  27 15 o 8.330892 3.396528  6.166658       12.46384 11.80024      -150.1 26.56421       16.39399 -21.77220      19.18668 12.69041 4.077285 7.033403 3.375552 5.657007       5.293260 0.01 
1 1 1 14  28 0  o 31.31058 1.444177  138.7263       12.59944 4.204986      -129.9 136.2318       27.72555 139.3755       14.14427 30.20902 3.340731 31.33194 1.621295 -1.122917      3.713365 0.01 
1 1 1 14  28 1  o 33.14607 1.459731  155.5351       13.48495 7.043443      -178.5 163.5866       41.55534 154.5875       14.25646 32.07399 4.783304 33.01703 1.549803 -0.9430389     5.028109 0.03 
1 1 1 14  28 2  o 5.679948 2.228292  2.837587       5.157565 10.57120      29.9   5.877728       20.75051 2.637407       5.324659 10.20831 4.291075 5.685410 2.253644 4.522901       4.846879 0.01 
1 1 1 14  28 3  o 21.80370 1.616204  67.78812       9.775480 7.462100      -168.5 66.85364       21.46848 68.03255       10.97977 20.73092 3.848208 21.78425 1.820649 -1.053326      4.257167 0.02 
1 1 1 14  28 4  o 23.98535 1.523862  81.83920       10.15900 22.49186      -90.3  88.56460       20.36477 79.61108       11.72165 24.32204 3.064776 23.57392 1.793149 0.7481194      3.550808 0.06 
1 1 1 14  28 5  o 34.79507 1.439190  171.6648       13.96073 8.828405      109.0  125.0869       22.59227 200.4378       17.75671 29.07523 2.816387 37.49550 1.699428 -8.420269      3.289391 0.03 
1 1 1 14  28 6  o 13.14291 2.247613  25.58279       7.956842 13.40974      71.7   25.30454       15.44384 25.68333       9.283846 12.70570 3.941435 13.04472 2.638077 -0.3390169     4.742822 0.02 
1 1 1 14  28 7  o 13.05707 3.654781  26.95911       13.85660 22.35113      -129.7 24.24680       14.83026 45.60411       38.88301 12.42650 3.863566 16.32708 6.193148 -3.900578      7.299468 0.03 
1 1 1 14  28 8  o 8.369576 3.305542  7.088962       11.41681 23.47271      106.7  15.06586       14.05074 -8.411106      19.58614 10.38076 3.762087 8.270782 3.782747 2.109983       5.335023 0.02 
1 1 1 14  28 9  o 26.41526 4.352355  114.4495       31.00335 12.30331      -33.3  114.4495       31.00335 0.000000       0.000000 26.41526 4.352355 ?        ?        ?              ?        0.03 
1 1 1 14  28 10 o 15.48929 3.298443  37.82261       13.83635 13.24591      -67.5  62.39056       18.54017 6.938813       20.78714 19.90684 3.458962 10.04342 4.261865 9.863425       5.488890 0.02 
1 1 1 14  28 11 o 16.17533 2.817848  40.13215       12.27194 21.43354      52.8   51.64608       15.02614 17.06886       21.26653 18.26580 3.052013 11.37841 4.505927 6.887397       5.442257 0.04 
1 1 1 14  28 12 o 8.708036 3.341952  9.269652       11.40762 10.92683      -171.7 2.884113       13.98456 21.96907       19.72159 8.146077 3.477484 11.93928 4.435272 -3.793199      5.636003 0.01 
1 1 1 14  28 13 o 20.79465 3.024967  66.97971       17.05958 11.18285      144.9  97.16655       20.96133 7.759192       29.35934 25.07803 3.054619 11.16239 4.899506 13.91564       5.773721 0.02 
1 1 1 14  28 14 o 15.93125 3.210520  40.34241       13.79583 10.47342      -31.3  55.55375       18.90207 23.00265       20.18120 18.34719 3.812126 12.04516 4.484341 6.302035       5.885714 0.02 
1 1 1 14  29 0  o 21.59059 1.683911  66.81248       10.07740 19.11549      -53.1  62.58153       33.66803 67.22883       10.56160 18.65313 5.824747 21.63211 1.762780 -2.978985      6.085645 0.05 
1 1 1 14  29 1  o 18.15544 1.788216  47.53046       8.953022 13.41284      12.0   51.86800       31.34193 47.14508       9.342296 17.15412 5.646770 18.05174 1.879860 -0.8976212     5.951460 0.03 
1 1 1 14  29 2  o 24.10363 1.514446  82.83102       10.14721 13.64923      103.3  93.14300       23.13176 80.37383       11.29163 24.58893 3.462909 23.67344 1.718910 0.9154930      3.866057 0.04 
1 1 1 14  29 3  f 22.68006 1.590640  73.55955       10.01531 12.91100      -101.9 74.66611       21.31881 73.24616       11.34520 21.86332 3.616405 22.55305 1.815850 -0.6897240     4.046690 0.04 
1 1 1 14  29 4  o 12.83264 4.117787  26.28558       16.72504 22.64366      124.0  29.18796       18.52175 13.46544       38.92701 13.42912 4.335564 13.07701 5.692716 0.3521118      7.155706 0.03 
1 1 1 14  29 5  o 18.01080 1.842972  47.01915       9.143284 11.21277      42.4   32.11518       17.50262 52.61291       10.72270 13.98430 4.167660 18.98169 2.054610 -4.997385      4.646592 0.02 
1 1 1 14  29 6  o 17.43549 1.766423  44.01901       8.486178 0.8770608     122.1  60.70268       16.99558 38.47803       9.794537 19.81391 3.177481 16.11908 2.234917 3.694824       3.884745 0.00 
1 1 1 14  29 7  o 17.45101 3.517260  48.57405       16.55583 29.21747      -82.4  48.57405       16.55583 0.000000       0.000000 17.45101 3.517260 ?        ?        ?              ?        0.06 
1 1 1 14  29 8  o 25.41836 2.435951  96.11296       17.08778 15.52672      55.4   111.7469       19.27617 38.74822       36.92402 27.34256 2.552816 14.86098 5.920361 12.48158       6.447289 0.04 
1 1 1 14  29 9  o 5.664490 2.660283  -9.437419      10.70729 15.87339      79.9   -22.74234      12.97284 18.99488       18.96422 5.299156 2.595887 11.38163 4.323296 -6.082479      5.042769 0.01 
1 1 1 14  29 10 o 15.65749 2.759576  37.83028       11.63097 13.17929      -12.1  27.80134       14.45257 56.26451       19.59430 12.94565 3.768598 18.37443 3.935418 -5.428781      5.448839 0.02 
1 1 1 14  29 11 o 11.97000 3.257852  23.09831       11.18433 7.532547      -31.2  14.97005       13.59671 40.10632       19.66806 10.10020 3.694716 15.12712 4.394187 -5.026917      5.741064 0.01 
1 1 1 14  29 12 o 10.79576 3.881428  18.10562       14.91982 17.79442      174.2  17.73366       17.49581 19.09720       28.56593 10.91828 4.151311 12.01852 5.042272 -1.100231      6.531301 0.02 
1 1 1 14  29 13 o 8.150693 3.365353  5.637141       12.43511 8.451344      -26.8  21.23609       16.67064 -13.92911      18.67060 11.47054 4.105400 7.393304 3.484825 4.077238       5.385008 0.01 
1 1 1 14  30 0  f 20.96195 1.671888  63.30135       9.710426 4.940924      132.7  66.12673       21.36117 62.56541       10.90196 20.15784 3.934156 20.74762 1.901863 -0.5897751     4.369744 0.01 
1 1 1 14  30 1  o 25.56571 1.641949  93.90957       11.66612 15.20353      70.8   75.14748       32.07810 96.76932       12.52368 20.12326 5.533822 25.90974 1.740139 -5.786474      5.800972 0.05 
1 1 1 14  30 2  o 7.179086 3.130988  -0.1833034     11.82162 11.26118      -90.8  -12.00832      23.07587 4.024400       13.76511 8.596614 3.993512 8.286674 3.489813 0.3099403      5.303483 0.01 
1 1 1 14  30 3  o 12.47432 4.496202  24.98754       20.03506 16.44848      139.4  32.25517       24.18037 9.071170       35.78397 13.75967 4.942012 12.04915 5.343496 1.710520       7.278491 0.03 
1 1 1 14  30 4  o 10.18360 2.651811  16.06395       7.618078 19.36757      87.6   -17.25417      16.55393 25.01601       8.580690 6.692358 3.191037 12.80561 2.488019 -6.113251      4.046350 0.03 
1 1 1 14  30 5  o 15.57834 2.052451  35.90967       8.716049 15.66747      -84.4  16.59500       17.11444 42.67358       10.12787 10.77416 4.103605 16.93967 2.191230 -6.165504      4.651996 0.03 
1 1 1 14  30 6  o 12.29034 2.805982  23.66150       9.422605 14.38668      -164.5 -8.156414      24.12809 29.38726       10.23537 8.984301 4.141818 13.75172 2.760039 -4.767417      4.977195 0.02 
1 1 1 14  30 7  o 16.50159 2.181147  40.60318       9.809911 13.14865      37.0   18.36739       16.11256 53.70051       12.36602 10.95200 4.019481 18.89593 2.396145 -7.943934      4.679502 0.03 
1 1 1 14  30 8  o 8.506458 2.902192  10.67170       8.271403 17.40976      23.1   -3.704976      13.78344 18.76267       10.34020 7.166060 3.236246 10.81132 3.198719 -3.645259      4.550284 0.02 
1 1 1 14  30 9  o 21.54932 1.935282  68.23245       11.52772 22.61371      -113.7 48.01026       16.69859 86.64427       15.93361 17.02755 3.621571 23.99190 2.409643 -6.964354      4.349961 0.06 
1 1 1 14  30 10 o 9.532806 3.536171  13.12343       12.52783 12.60248      -164.9 18.42667       14.13276 -6.328812      27.06706 10.75240 3.786806 9.472424 4.373979 1.279975       5.785464 0.01 
1 1 1 14  30 11 o 7.994604 3.234825  6.471666       11.20571 10.23663      -0.5   9.937475       13.88266 -0.8252904E-02 18.98258 9.080688 3.626009 8.646285 3.859561 0.4344025      5.295672 0.01 
1 1 1 14  30 12 o 5.722750 2.738952  -14.07882      12.44060 13.48438      50.1   -22.99303      16.34349 -1.798021      19.18301 6.154468 2.992514 8.505192 3.831522 -2.350724      4.861656 0.01 
1 1 1 14  31 0  o 12.70348 2.440386  24.76973       8.346770 16.51977      -138.8 24.67287       19.44646 24.79161       9.241321 12.16024 4.423147 12.59015 2.707673 -0.4299030     5.186108 0.03 
1 1 1 14  31 1  o 18.41028 3.515013  55.34742       17.42074 7.563159      -141.7 46.60881       19.39186 91.89573       39.65809 16.33291 4.219723 20.51922 6.307509 -4.186316      7.588856 0.02 
1 1 1 14  31 2  o 21.75989 1.793665  69.11506       10.80783 17.61260      4.3    99.13356       28.64784 64.13354       11.67020 23.75315 4.481042 20.83100 2.030960 2.922144       4.919811 0.06 
1 1 1 14  31 3  o 14.06560 3.157721  31.95494       12.10428 11.14908      174.7  21.21826       17.59653 41.59830       16.67655 11.43895 4.200119 15.63105 3.845460 -4.192097      5.694609 0.02 
1 1 1 14  31 4  o 9.833731 3.042300  15.31482       9.208447 9.798280      25.1   -27.06073      22.39987 23.93260       10.10149 7.293805 3.536452 12.21293 2.985846 -4.919130      4.628366 0.01 
1 1 1 14  31 5  o 19.90586 2.372772  59.92930       12.93668 12.47379      -122.0 0.000000       0.000000 59.92930       12.93668 ?        ?        19.90586 2.372772 ?              ?        0.04 
1 1 1 14  31 6  o 11.75213 2.826472  22.03964       9.166468 7.964980      134.1  12.84544       15.65570 26.83570       11.30728 9.780349 3.868301 12.81211 3.175064 -3.031761      5.004477 0.01 
1 1 1 14  31 7  o 18.74587 1.999155  52.18134       10.30901 10.40254      123.7  29.54447       16.83115 65.77223       13.04156 12.92954 4.128971 20.89624 2.270277 -7.966695      4.711959 0.03 
1 1 1 14  31 8  o 19.55747 1.962372  56.67233       10.57799 17.32173      -69.5  37.15033       17.03674 68.91965       13.49413 14.48909 4.051411 21.36846 2.296260 -6.879375      4.656902 0.04 
1 1 1 14  31 9  o 17.76003 3.557591  52.89230       17.03684 6.737246      -38.1  52.89230       17.03684 0.000000       0.000000 17.76003 3.557591 ?        ?        ?              ?        0.02 
1 1 1 14  31 10 o 16.19405 2.476891  40.42986       10.85097 4.684288      -4.0   23.94266       15.92416 54.72112       14.82581 11.75845 4.026459 18.53925 2.961937 -6.780791      4.998544 0.01 
1 1 1 14  32 0  o 15.77059 4.237389  45.45701       19.06717 10.41684      77.9   45.45701       19.06717 0.000000       0.000000 15.77059 4.237389 ?        ?        ?              ?        0.03 
1 1 1 14  32 1  o 23.66298 1.748225  82.08138       11.47625 18.00558      -89.5  33.87371       19.22500 108.7701       14.30449 13.47650 4.421822 27.14462 1.898118 -13.66813      4.812002 0.07 
1 1 1 14  32 2  o 17.03042 2.221181  44.00679       10.31706 4.402388      175.2  24.75689       17.69431 53.92225       12.69917 11.83044 4.230103 18.69231 2.493816 -6.861867      4.910488 0.01 
1 1 1 14  32 3  f 7.496294 3.015205  5.963905       9.672258 11.54743      33.2   -22.22914      23.77060 11.55796       10.58845 7.690720 3.707860 8.847094 3.256466 -1.156374      4.934855 0.01 
1 1 1 14  32 4  o 11.64270 3.421082  23.03162       11.86170 4.157901      -114.0 29.39608       16.83782 16.76128       16.71285 12.71436 4.136081 10.36977 4.027553 2.344594       5.773071 0.01 
1 1 1 14  32 5  o 10.64911 3.035522  18.64932       9.469954 5.996093      -130.8 16.61544       16.51746 19.64523       11.55824 10.32803 4.005990 10.80667 3.418180 -0.4786348     5.266109 0.01 
1 1 1 14  32 6  o 10.74217 3.306254  19.31523       10.89233 14.94604      70.9   -13.63158      23.32753 28.50118       12.31754 8.122271 3.848382 12.96544 3.369843 -4.843167      5.115261 0.02 
1 1 1 14  32 7  o 17.62686 2.462582  48.14511       11.79711 10.05544      -94.6  65.44611       24.17686 42.73853       13.51529 18.39249 4.690819 16.13841 3.110235 2.254080       5.628263 0.03 
1 1 1 14  32 8  o 13.64415 3.007300  30.50882       11.15457 8.889217      -40.8  31.96027       16.37972 29.25356       15.23256 13.23440 4.050936 12.76696 3.906249 0.4674454      5.627509 0.02 
1 1 1 14  33 0  o 18.47923 2.119133  52.04616       10.74318 11.63035      146.2  44.72900       19.32139 55.32075       12.92544 15.13553 4.342831 18.73792 2.533827 -3.602398      5.027968 0.04 
1 1 1 14  33 1  o 23.63870 1.898285  83.48100       12.43175 3.137789      107.2  80.78116       26.39553 84.25060       14.09265 20.08135 4.774889 23.51938 2.169068 -3.438036      5.244465 0.01 
1 1 1 14  33 2  o 14.63891 2.895638  35.10840       11.42342 15.65452      -72.9  9.972501       18.88521 49.61206       14.34543 9.401375 4.027897 17.31030 3.079033 -7.908930      5.069951 0.04 
1 1 1 14  33 3  o 19.01788 2.073884  54.81881       10.84105 10.01001      83.2   36.05937       18.52151 64.59528       13.37080 13.60212 4.329973 20.40773 2.390287 -6.805614      4.945921 0.03 
1 1 1 14  33 4  o 13.99460 2.709387  31.61255       10.21070 2.542562      -11.3  30.85257       17.66349 31.99397       12.51328 12.65625 4.241390 13.63478 3.316975 -0.9785347     5.384395 0.01 
1 1 1 14  33 5  o 5.483456 2.623324  -11.84304      11.38647 5.994844      74.9   1.973967       15.91313 -26.33933      16.29961 8.001119 3.554984 5.798746 2.854417 2.202373       4.559124 0.00 
1 1 1 14  33 6  o 9.565861 3.737130  14.12280       14.45653 4.410537      85.3   8.676888       16.56216 31.54857       29.62634 8.954539 3.802168 12.36879 5.158206 -3.414255      6.408086 0.01 
1 1 1 14  34 0  o 9.867745 3.405052  17.19461       11.39489 4.440560      -17.2  0.000000       0.000000 17.19461       11.39489 ?        ?        9.867745 3.405052 ?              ?        0.01 
1 1 1 14  34 1  o 6.511159 2.819422  1.919721       9.444376 5.090806      125.0  -4.952465      17.57429 4.710281       11.19892 7.445204 3.467569 7.357359 3.125354 0.8784437E-01  4.668176 0.01 
1 1 1 14  34 2  o 8.679831 3.166595  12.16599       9.977514 1.909234      7.5    -2.382455      18.29023 18.32948       11.90486 7.809289 3.602276 10.14410 3.481184 -2.334812      5.009494 0.00 
1 1 1 14  34 3  o 8.314981 3.130601  10.55383       9.892960 2.434096      -57.6  -8.952922      17.76037 19.32906       11.91211 7.180733 3.388955 10.39954 3.483058 -3.218809      4.859702 0.00 
1 1 1 14  34 4  o 5.164396 2.451506  -8.716139      9.552608 4.212666      34.1   -15.86779      16.68739 -5.230307      11.65033 6.467060 3.115081 6.160401 2.853401 0.3066587      4.224409 0.00 
1 1 1 14  35 0  o 8.397820 3.222707  11.33995       10.60764 9.034534      36.1   16.93731       24.32531 10.02562       11.78744 9.971643 4.414757 8.242721 3.323972 1.728923       5.526199 0.02 
1 1 1 15  0  0  o 153.3819 2.687645  3290.864       115.0949 77.10241      0.0    3290.864       115.0949 3290.864       115.0949 153.3819 2.687645 153.3819 2.687645 0.000000       0.000000 0.24 
1 1 1 15  0  1  o 290.0029 4.463062  11771.78       361.4217 119.8860      180.0  11771.78       361.4217 11771.78       361.4217 290.0029 4.463062 290.0029 4.463062 0.000000       0.000000 0.63 
1 1 1 15  0  2  o 13.57053 4.703683  33.58463       16.08601 10.55662      0.0    33.58463       16.08601 33.58463       16.08601 13.57053 4.703683 13.57053 4.703683 0.000000       0.000000 0.00 
1 1 1 15  0  3  o 267.6766 5.883256  10050.86       439.5063 94.69798      0.0    10050.86       439.5063 10050.86       439.5063 267.6766 5.883256 267.6766 5.883256 0.000000       0.000000 0.56 
1 1 1 15  0  4  o 41.92816 2.214658  247.7302       25.77689 93.46272      180.0  247.7302       25.77689 247.7302       25.77689 41.92816 2.214658 41.92816 2.214658 0.000000       0.000000 0.10 
1 1 1 15  0  5  o 262.2553 4.110985  9629.226       301.0512 12.66832      180.0  9629.226       301.0512 9629.226       301.0512 262.2553 4.110985 262.2553 4.110985 0.000000       0.000000 0.08 
1 1 1 15  0  6  o 151.6420 2.728789  3217.627       115.5269 32.62994      180.0  3217.627       115.5269 3217.627       115.5269 151.6420 2.728789 151.6420 2.728789 0.000000       0.000000 0.11 
1 1 1 15  0  7  o 7.953669 4.832797  7.974585       20.02519 11.97500      180.0  7.974585       20.02519 7.974585       20.02519 7.953669 4.832797 7.953669 4.832797 0.000000       0.000000 0.00 
1 1 1 15  0  9  o 28.72076 3.175432  119.5120       24.68629 136.4895      0.0    119.5120       24.68629 119.5120       24.68629 28.72076 3.175432 28.72076 3.175432 0.000000       0.000000 0.08 
1 1 1 15  0  10 o 148.7754 2.770402  3097.927       115.0654 117.3769      180.0  3097.927       115.0654 3097.927       115.0654 148.7754 2.770402 148.7754 2.770402 0.000000       0.000000 0.33 
1 1 1 15  0  11 f 79.61046 2.306186  888.1689       51.19758 56.44858      0.0    888.1689       51.19758 888.1689       51.19758 79.61046 2.306186 79.61046 2.306186 0.000000       0.000000 0.09 
1 1 1 15  0  12 o 156.1700 2.886779  3414.442       125.8598 6.387530      180.0  3414.442       125.8598 3414.442       125.8598 156.1700 2.886779 156.1700 2.886779 0.000000       0.000000 0.02 
1 1 1 15  0  13 o 34.42684 4.549132  174.5102       41.63059 6.880231      0.0    174.5102       41.63059 174.5102       41.63059 34.42684 4.549132 34.42684 4.549132 0.000000       0.000000 0.00 
1 1 1 15  0  14 o 111.3437 2.546751  1736.610       79.13157 115.3989      0.0    1736.610       79.13157 1736.610       79.13157 111.3437 2.546751 111.3437 2.546751 0.000000       0.000000 0.25 
1 1 1 15  0  15 o 20.93383 6.039592  75.03239       30.63474 84.79450      180.0  75.03239       30.63474 75.03239       30.63474 20.93383 6.039592 20.93383 6.039592 0.000000       0.000000 0.04 
1 1 1 15  0  16 o 13.78539 6.602684  39.43527       29.24908 69.13376      0.0    39.43527       29.24908 39.43527       29.24908 13.78539 6.602684 13.78539 6.602684 0.000000       0.000000 0.02 
1 1 1 15  0  17 o 14.78343 7.833730  45.16488       43.45807 26.22046      180.0  45.16488       43.45807 45.16488       43.45807 14.78343 7.833730 14.78343 7.833730 0.000000       0.000000 0.01 
1 1 1 15  0  18 o 14.27188 6.530371  42.03787       28.37185 32.60587      180.0  42.03787       28.37185 42.03787       28.37185 14.27188 6.530371 14.27188 6.530371 0.000000       0.000000 0.01 
1 1 1 15  0  19 o 79.87714 2.516185  897.1145       56.02709 9.319463      0.0    897.1145       56.02709 897.1145       56.02709 79.87714 2.516185 79.87714 2.516185 0.000000       0.000000 0.02 
1 1 1 15  0  20 o 9.800355 5.759377  16.25814       26.67369 23.28362      0.0    16.25814       26.67369 16.25814       26.67369 9.800355 5.759377 9.800355 5.759377 0.000000       0.000000 0.01 
1 1 1 15  0  21 o 84.33457 2.420943  1001.333       56.93652 25.72023      180.0  1001.333       56.93652 1001.333       56.93652 84.33457 2.420943 84.33457 2.420943 0.000000       0.000000 0.07 
1 1 1 15  0  22 o 15.30844 7.231500  50.35932       34.96426 20.39629      180.0  50.35932       34.96426 50.35932       34.96426 15.30844 7.231500 15.30844 7.231500 0.000000       0.000000 0.01 
1 1 1 15  0  23 f 44.48981 2.479239  281.2898       30.59653 15.75187      180.0  281.2898       30.59653 281.2898       30.59653 44.48981 2.479239 44.48981 2.479239 0.000000       0.000000 0.02 
1 1 1 15  0  24 o 24.01886 3.357030  86.41303       21.26809 38.12123      180.0  86.41303       21.26809 86.41303       21.26809 24.01886 3.357030 24.01886 3.357030 0.000000       0.000000 0.03 
1 1 1 15  0  25 o 6.540018 4.365342  -6.063361      21.79425 1.278575      0.0    -6.063361      21.79425 -6.063361      21.79425 6.540018 4.365342 6.540018 4.365342 0.000000       0.000000 0.00 
1 1 1 15  0  26 o 8.948726 5.390673  12.82759       24.47130 22.87156      0.0    12.82759       24.47130 12.82759       24.47130 8.948726 5.390673 8.948726 5.390673 0.000000       0.000000 0.01 
1 1 1 15  1  0  o 96.96403 1.489196  1313.756       40.34348 203.6630      -157.5 1309.505       56.86980 1318.062       57.24060 96.79458 2.102906 97.11016 2.109739 -0.3155823     2.978793 0.38 
1 1 1 15  1  1  o 208.5063 2.385171  6077.654       138.9471 89.61825      63.3   6045.358       195.3988 6110.689       197.6219 207.8766 3.364383 208.9950 3.384452 -1.118408      4.772168 0.37 
1 1 1 15  1  2  o 56.99363 1.576772  454.2756       25.08353 54.72523      26.6   430.4899       30.88720 500.3466       42.98679 55.46090 1.996596 59.76345 2.580556 -4.302551      3.262769 0.08 
1 1 1 15  1  3  o 107.3809 1.583938  1611.412       47.51992 40.06916      61.1   1609.139       67.09871 1613.700       67.30843 107.2839 2.238561 107.4357 2.242384 -0.1518097     3.168508 0.11 
1 1 1 15  1  4  o 114.6403 1.874843  1837.026       60.04996 90.87365      -141.2 1780.432       99.51916 1869.430       75.30363 112.7542 3.162222 115.6280 2.330999 -2.873825      3.928511 0.25 
1 1 1 15  1  5  o 216.4922 2.477604  6554.421       149.8597 69.93080      -23.0  6497.322       210.1418 6613.510       213.7722 215.4325 3.491325 217.3463 3.520367 -1.913803      4.958058 0.34 
1 1 1 15  1  6  o 162.7711 2.342218  3704.857       106.5161 18.09135      138.4  3596.003       182.0161 3761.551       131.3574 160.1483 4.071260 163.9707 2.867328 -3.822357      4.979632 0.07 
1 1 1 15  1  7  o 164.4207 2.036709  3779.557       93.56131 29.74744      129.6  3755.530       131.5257 3804.170       133.1201 163.8325 2.873424 164.8885 2.889630 -1.056061      4.075110 0.11 
1 1 1 15  1  8  o 67.48531 1.738562  637.0178       32.75280 63.51028      -86.7  557.6382       51.64902 690.4101       42.35914 63.05783 2.939742 70.23504 2.161223 -7.177204      3.648694 0.10 
1 1 1 15  1  9  o 143.9965 2.219035  2899.595       89.27435 45.29595      36.4   2898.076       108.5210 2902.774       157.0201 143.9228 2.698815 143.8651 3.910138 0.5772400E-01  4.751082 0.13 
1 1 1 15  1  10 o 90.96913 1.613579  1156.715       41.01051 65.12041      15.9   1175.883       58.28437 1137.920       57.71506 91.69292 2.275126 90.17078 2.292793 1.522141       3.230031 0.12 
1 1 1 15  1  11 o 146.4335 2.262756  2999.254       92.57398 105.7364      -175.7 2942.674       111.0524 3128.121       167.5973 145.0027 2.741203 149.2883 4.021852 -4.285660      4.867185 0.29 
1 1 1 15  1  12 o 49.05008 2.695380  337.7817       36.79578 45.26675      -116.4 315.1038       57.11639 353.8711       48.10935 47.16803 4.384328 50.12971 3.456127 -2.961674      5.582754 0.04 
1 1 1 15  1  13 o 211.2654 2.496954  6246.929       147.3838 150.0192      35.6   6407.437       213.1059 6099.767       204.0531 213.7500 3.568440 208.5700 3.501713 5.180008       4.999576 0.51 
1 1 1 15  1  14 o 147.8614 2.007781  3058.645       82.94343 73.06017      -112.0 3067.908       117.5756 3049.468       117.0258 147.9757 2.843911 147.5311 2.839142 0.4446564      4.018527 0.21 
1 1 1 15  1  15 o 81.16343 1.979189  921.8718       44.88059 50.92060      -168.1 862.8115       72.98653 957.7824       56.91226 78.32208 3.343088 82.65218 2.467330 -4.330093      4.154992 0.08 
1 1 1 15  1  16 o 68.88282 2.104832  665.1827       40.46032 21.36780      127.9  771.5269       74.66838 620.9788       48.14044 73.94285 3.625398 66.49017 2.596434 7.452675       4.459259 0.03 
1 1 1 15  1  17 o 61.98707 1.851904  538.6058       32.03635 26.62273      -123.4 503.7155       44.70876 575.4255       45.92833 59.83001 2.681438 63.97243 2.574929 -4.142422      3.717576 0.04 
1 1 1 15  1  18 o 59.34294 1.847823  493.9397       30.59924 37.79408      61.0   473.5733       42.33460 516.2195       44.27855 57.98647 2.619879 60.54536 2.623819 -2.558891      3.707856 0.06 
1 1 1 15  1  19 o 61.12975 1.845157  524.5005       31.47744 34.89504      -113.4 510.8269       43.95612 538.8935       45.09746 60.18187 2.620505 61.81679 2.617089 -1.634922      3.703539 0.06 
1 1 1 15  1  20 o 47.13174 1.967401  312.5869       25.85003 25.75595      147.0  274.1534       36.31884 352.0472       36.80086 43.92311 2.977160 49.88013 2.650215 -5.957012      3.985865 0.03 
1 1 1 15  1  21 o 20.11773 3.964801  60.04731       21.49217 22.74086      -7.1   65.23025       25.98088 48.81244       38.25163 20.83018 4.588427 18.44869 6.241823 2.381487       7.746871 0.01 
1 1 1 15  1  22 o 8.783061 3.631529  3.538798       14.50743 48.87650      -167.8 -11.88477      19.79896 21.42051       21.31840 8.359647 3.815720 12.94323 4.641362 -4.583587      6.008491 0.01 
1 1 1 15  1  23 o 15.44509 4.076820  36.03505       17.84686 10.85958      53.7   -3.191142      32.14935 53.50738       21.45653 11.73233 5.138984 18.79657 4.192484 -7.064235      6.632200 0.00 
1 1 1 15  1  24 o 49.71966 1.793417  349.1571       24.87186 42.93624      19.9   397.0308       43.46682 325.8520       30.32741 52.53077 2.973792 47.86959 2.274093 4.661182       3.743653 0.07 
1 1 1 15  1  25 o 25.85553 2.076476  95.32880       14.87398 34.80748      -122.1 81.68643       21.05804 108.9116       21.01199 23.55344 3.289631 27.43688 2.779378 -3.883438      4.306578 0.03 
1 1 1 15  1  26 o 22.90984 4.680857  81.50685       28.94786 6.942987      86.4   81.50685       28.94786 0.000000       0.000000 22.90984 4.680857 ?        ?        ?              ?        0.00 
1 1 1 15  2  0  o 166.6477 2.315581  3882.038       107.8127 138.1627      -154.2 4114.983       138.6166 3525.343       171.5287 171.5437 2.892207 158.7154 3.868180 12.82831       4.829874 0.44 
1 1 1 15  2  1  o 286.9276 3.124036  11515.54       250.4374 57.72448      -165.3 11524.13       354.2845 11506.95       354.0596 286.8500 4.420653 286.6359 4.421147 0.2141113      6.252097 0.34 
1 1 1 15  2  2  f 194.0515 2.258457  5264.287       122.4446 110.5512      13.3   5328.020       175.0076 5203.172       171.3752 195.1482 3.209826 192.8509 3.180646 2.297272       4.518793 0.47 
1 1 1 15  2  3  o 170.1864 2.058580  4048.811       97.88213 51.01817      -136.5 4050.762       138.3071 4046.853       138.5457 170.1694 2.909056 170.0868 2.915491 0.8264160E-01  4.118579 0.21 
1 1 1 15  2  4  o 233.0263 2.624625  7594.631       170.8768 67.06591      26.8   7557.602       240.4218 7632.431       242.9099 232.3208 3.704035 233.4651 3.724024 -1.144318      5.252450 0.36 
1 1 1 15  2  5  o 86.05049 2.124974  1035.228       51.08786 37.25848      -72.5  0.000000       0.000000 1035.228       51.08786 ?        ?        86.05049 2.124974 ?              ?        0.08 
1 1 1 15  2  6  o 277.5017 3.055277  10776.15       236.8793 46.49525      43.5   10648.46       331.1571 10909.95       338.9757 275.6189 4.300453 278.9718 4.349081 -3.352905      6.116241 0.29 
1 1 1 15  2  7  o 29.81288 1.967539  124.7953       16.29683 48.26839      110.9  120.1177       22.07667 130.3965       24.15814 29.17415 2.740566 30.39229 2.879384 -1.218138      3.975117 0.03 
1 1 1 15  2  8  o 129.5064 1.787668  2344.474       64.68279 39.73220      161.2  2370.635       91.91351 2318.806       91.04327 130.1847 2.527019 128.7535 2.530918 1.431229       3.576502 0.11 
1 1 1 15  2  9  o 77.61148 1.775314  842.0266       38.49567 101.1906      -61.9  868.9347       48.06213 793.8706       64.29632 78.79794 2.185229 75.24727 3.064744 3.550674       3.764025 0.16 
1 1 1 15  2  10 o 88.99182 1.877876  1107.219       46.69041 12.57361      -117.1 1169.517       57.50969 986.7523       79.97155 91.44496 2.250974 83.86335 3.420304 7.581612       4.094553 0.02 
1 1 1 15  2  11 o 101.1044 2.348343  1429.955       66.33497 24.02362      -133.7 1429.955       66.33497 0.000000       0.000000 101.1044 2.348343 ?        ?        ?              ?        0.05 
1 1 1 15  2  12 o 107.9252 2.042097  1629.061       61.57584 15.42640      82.6   1661.456       110.7327 1614.559       74.08678 108.7927 3.648213 107.4147 2.468688 1.378006       4.404983 0.03 
1 1 1 15  2  13 o 73.92381 1.713502  764.0926       35.38993 58.58060      -153.7 780.5367       49.85350 747.3881       50.24664 74.64450 2.393585 73.03425 2.465999 1.610252       3.436626 0.08 
1 1 1 15  2  14 o 51.97284 1.942009  378.3933       28.14971 40.19011      -125.1 368.2868       38.53754 389.9540       41.21678 51.20550 2.703324 52.68303 2.810392 -1.477528      3.899521 0.04 
1 1 1 15  2  15 o 126.1575 2.194940  2228.292       77.36536 64.34003      -4.1   2383.331       141.1086 2161.658       92.50883 130.1079 3.886207 124.1914 2.666127 5.916504       4.712838 0.16 
1 1 1 15  2  16 o 42.87711 2.453980  258.5894       29.27452 63.81501      -109.6 239.2879       47.51957 270.3953       37.16429 40.95989 4.212417 43.76722 3.058496 -2.807327      5.205656 0.07 
1 1 1 15  2  17 o 15.15589 4.501762  33.03317       20.44821 58.90112      118.6  40.61751       28.66552 25.17547       29.17753 16.98242 5.384483 14.74512 5.409377 2.237295       7.632432 0.02 
1 1 1 15  2  18 o 18.01433 4.116986  47.83208       20.26708 59.62219      18.0   34.94792       27.46050 63.24673       30.03634 15.96283 5.286884 20.62844 5.210823 -4.665610      7.423194 0.03 
1 1 1 15  2  19 o 33.59667 2.522172  159.7058       23.50172 29.65466      -159.6 139.3614       32.06303 183.3273       34.54892 31.11724 3.764451 35.81195 3.497520 -4.694714      5.138457 0.03 
1 1 1 15  2  20 o 20.59377 4.077886  62.68616       22.63254 24.36587      -126.5 68.71119       26.83449 47.83849       42.12533 21.45908 4.613112 18.71385 6.541850 2.745224       8.004786 0.02 
1 1 1 15  2  21 o 24.38030 2.758534  85.23734       18.46036 30.81327      105.4  89.83926       25.73546 80.35982       26.49487 24.75238 3.846200 23.27091 4.230897 1.481476       5.717845 0.02 
1 1 1 15  2  22 o 50.31642 1.693401  356.3132       23.77175 16.34068      28.1   339.1663       32.66201 375.6264       34.66389 48.90679 2.397666 51.46796 2.417379 -2.561169      3.404779 0.03 
1 1 1 15  2  23 o 20.74819 3.164705  63.04042       17.76549 8.144573      -175.6 49.44265       28.33313 71.85003       22.80546 17.93530 5.291927 21.95760 3.858165 -4.022297      6.549040 0.01 
1 1 1 15  2  24 o 14.32462 3.750767  30.98540       15.18525 36.20587      83.1   30.30726       28.50425 31.25414       17.94350 14.90478 5.364156 14.40017 4.201179 0.5046082      6.813522 0.02 
1 1 1 15  2  25 o 22.99818 2.630248  76.53378       16.59694 7.197672      169.2  76.38880       30.10979 76.59705       19.89173 22.08400 4.997080 22.82096 3.208270 -0.7369614     5.938334 0.00 
1 1 1 15  2  26 o 14.78257 3.697242  33.25842       15.22950 7.799655      -57.0  31.30031       26.36747 34.23867       18.65606 14.75957 5.174462 14.94587 4.260679 -0.1863003     6.702868 0.00 
1 1 1 15  3  0  o 108.1576 1.804014  1634.836       54.51397 93.32898      115.7  1600.409       65.54823 1712.064       98.17345 107.0022 2.192590 110.5891 3.180697 -3.586914      3.863196 0.21 
1 1 1 15  3  1  o 214.2769 2.436774  6419.314       145.8819 103.6596      -28.1  6349.430       203.8955 6492.608       208.8086 213.0219 3.425884 215.4058 3.469606 -2.383911      4.875946 0.44 
1 1 1 15  3  2  o 63.61324 1.403314  565.4661       24.94096 100.9799      -34.8  556.2900       34.67906 575.2977       35.89610 63.05502 1.970927 64.12249 2.006138 -1.067467      2.812320 0.16 
1 1 1 15  3  3  o 201.4123 2.332001  5672.132       131.2277 37.48840      84.4   5654.242       184.6600 5690.385       186.5221 201.0046 3.288184 201.6435 3.310817 -0.6389160     4.666226 0.19 
1 1 1 15  3  4  o 138.8623 2.110433  2695.815       81.87790 67.39354      121.2  2610.587       140.6437 2739.509       100.7021 136.4899 3.691543 139.9563 2.575344 -3.466370      4.501099 0.23 
1 1 1 15  3  5  o 84.32518 1.491743  993.7336       35.14487 46.14764      -58.6  997.1009       49.45608 990.2983       49.95235 84.45139 2.096052 84.13505 2.126750 0.3163452      2.986051 0.09 
1 1 1 15  3  6  o 174.2677 2.110395  4246.008       102.7523 69.01114      -83.2  4245.212       145.0432 4246.811       145.5857 174.1784 2.980521 174.2102 2.991124 -0.3173828E-01 4.222597 0.27 
1 1 1 15  3  7  o 199.7556 2.690846  5582.106       150.1753 43.97755      97.7   5542.007       255.7047 5603.219       185.5461 198.7640 4.604581 200.0587 3.319584 -1.294647      5.676425 0.21 
1 1 1 15  3  8  o 125.4407 1.759217  2199.555       61.65505 89.88869      160.3  2274.380       88.63953 2129.422       85.81583 127.5157 2.488014 123.3851 2.489395 4.130592       3.519560 0.24 
1 1 1 15  3  9  f 57.07096 1.812801  455.7836       28.86855 45.67162      -12.7  483.7482       35.93126 404.8606       48.48694 58.77485 2.191955 53.67556 3.248442 5.099293       3.918806 0.05 
1 1 1 15  3  10 o 88.67793 1.815634  1099.379       44.98366 26.68082      -161.3 1120.673       55.81079 1059.895       75.99728 89.51498 2.231575 86.94854 3.133543 2.566444       3.846950 0.05 
1 1 1 15  3  11 o 149.3690 2.283375  3120.915       95.29023 34.01291      21.1   3064.896       114.3205 3248.434       172.4817 147.9763 2.765167 152.1168 4.062037 -4.140518      4.913888 0.10 
1 1 1 15  3  12 o 30.88656 2.481982  134.3601       21.23784 35.53508      57.8   151.2955       29.09499 115.0449       31.07209 32.70316 3.226307 28.35086 4.036684 4.352295       5.167579 0.02 
1 1 1 15  3  13 o 130.4655 1.870466  2380.428       68.17986 55.95251      -27.3  2340.809       94.64278 2423.171       98.30313 129.3061 2.619737 131.5552 2.674536 -2.249115      3.743817 0.14 
1 1 1 15  3  14 o 139.8823 2.284952  2738.840       89.29983 37.20692      -167.0 2662.150       153.0750 2778.405       109.9475 137.5753 3.986680 140.8199 2.794540 -3.244675      4.868580 0.11 
1 1 1 15  3  15 o 51.80640 1.964900  376.1568       28.38878 14.00960      -156.9 415.3599       39.42574 333.9443       40.91105 54.37867 2.602573 48.69436 3.022016 5.684311       3.988228 0.02 
1 1 1 15  3  16 o 41.70417 2.208290  244.3770       25.63868 11.32677      30.5   297.0344       36.09687 190.7654       36.42247 45.91197 2.827777 36.63329 3.605296 9.278687       4.581973 0.01 
1 1 1 15  3  17 o 12.03912 4.646542  13.59938       22.14019 46.91542      79.5   31.51038       38.00203 4.395954       27.24091 16.61477 6.159651 11.84261 4.943042 4.772156       7.897783 0.01 
1 1 1 15  3  18 o 64.85096 1.787346  589.7241       32.35352 64.61859      -41.1  589.7446       45.24115 589.7026       46.28632 64.73488 2.506141 64.72131 2.564811 0.1356506E-01  3.585944 0.12 
1 1 1 15  3  19 o 40.18090 2.470251  228.0064       27.59733 86.54089      154.5  242.6095       33.65612 198.0380       48.21398 41.36320 2.931310 36.87016 4.793841 4.493038       5.619030 0.10 
1 1 1 15  3  20 o 59.45698 1.783359  496.6578       29.59111 55.92717      23.8   503.6402       41.08785 489.1336       42.65228 59.71968 2.467868 58.81644 2.602010 0.9032402      3.586200 0.10 
1 1 1 15  3  21 o 29.81921 2.649391  126.8204       21.84304 40.15432      -102.1 130.2100       26.77991 120.0832       37.75509 30.06871 3.238764 28.30787 4.954092 1.760832       5.918836 0.04 
1 1 1 15  3  22 o 31.30495 2.399875  139.4657       20.82996 24.07969      71.6   109.1978       34.02489 157.6098       26.34353 26.96247 4.686785 33.16393 2.871395 -6.201458      5.496441 0.02 
1 1 1 15  3  23 o 39.66843 1.780183  222.1709       19.67943 33.63163      -41.3  235.4756       27.69276 208.5973       27.97117 40.65242 2.449563 38.19306 2.637489 2.459358       3.599542 0.04 
1 1 1 15  3  24 o 21.98137 2.250242  69.24650       13.62476 45.10867      -153.4 58.04833       19.40841 80.12709       19.13122 19.69452 3.661979 23.45161 2.987574 -3.757084      4.726065 0.03 
1 1 1 15  3  25 o 18.08772 3.837757  49.63149       18.79292 17.68999      168.6  0.000000       0.000000 49.63149       18.79292 ?        ?        18.08772 3.837757 ?              ?        0.01 
1 1 1 15  3  26 o 12.35474 3.960987  22.34487       15.47799 23.22253      32.7   28.79858       26.25440 18.90699       19.16210 14.36830 5.150932 12.06636 4.390437 2.301933       6.768164 0.01 
1 1 1 15  4  0  o 221.3662 2.497550  6851.265       154.4672 71.21424      12.2   6821.712       217.6521 6881.255       219.2559 220.7954 3.528272 221.7557 3.538878 -0.9603577     4.997236 0.33 
1 1 1 15  4  1  o 106.7986 1.559320  1593.923       46.52771 39.24027      -65.2  1575.296       65.11780 1613.352       66.50434 106.1540 2.195596 107.4279 2.215757 -1.273865      3.119330 0.11 
1 1 1 15  4  2  o 110.7323 1.846131  1713.831       57.11465 91.79607      149.0  1712.174       69.69289 1717.220       99.66750 110.6638 2.254094 110.7326 3.225003 -0.6879425E-01 3.934664 0.25 
1 1 1 15  4  3  o 257.4691 5.761454  9313.704       414.4460 115.7978      -0.8   9313.704       414.4460 0.000000       0.000000 257.4691 5.761454 ?        ?        ?              ?        0.60 
1 1 1 15  4  4  o 74.43684 1.440005  774.3172       29.94765 80.79466      -105.6 777.8425       41.70638 770.5646       43.02934 74.56620 2.003750 74.21227 2.077331 0.3539276      2.886229 0.15 
1 1 1 15  4  5  o 76.70818 2.049207  823.2092       43.87823 83.15350      -167.4 823.2092       43.87823 0.000000       0.000000 76.70818 2.049207 ?        ?        ?              ?        0.16 
1 1 1 15  4  6  o 250.1870 2.794703  8757.313       195.3490 86.16190      -33.4  8730.301       275.3198 8784.699       277.2203 249.6121 3.947853 250.3857 3.962824 -0.7735748     5.593703 0.46 
1 1 1 15  4  7  o 319.1449 3.991232  14274.07       355.8818 29.38668      -30.6  14458.49       621.1136 14183.93       434.2279 320.1640 6.943648 317.8813 4.889247 2.282684       8.492290 0.22 
1 1 1 15  4  8  o 109.8282 1.894392  1686.311       58.12925 61.61880      109.5  1662.793       95.84110 1699.996       73.11205 108.9415 3.152133 110.2492 2.373574 -1.307701      3.945858 0.15 
1 1 1 15  4  9  o 37.04873 2.134169  192.5767       21.99739 56.06287      -132.2 192.9000       26.91884 191.9269       38.16405 37.03960 2.618103 36.81795 3.762947 0.2216530      4.584129 0.04 
1 1 1 15  4  10 o 70.60989 1.857020  697.5421       36.60292 61.41787      50.9   685.9931       43.46729 725.6936       67.86449 69.99921 2.225413 71.89722 3.387996 -1.898010      4.053515 0.09 
1 1 1 15  4  11 o 60.70166 1.663997  515.4945       28.19382 28.92321      -99.2  531.4298       39.00196 498.0533       40.80317 61.59486 2.270256 59.61244 2.455142 1.982414       3.343918 0.03 
1 1 1 15  4  12 o 141.2997 1.928796  2792.196       76.14446 80.46252      44.2   2790.286       106.8773 2794.163       108.5103 141.1750 2.709673 141.2686 2.749252 -0.9350586E-01 3.860145 0.21 
1 1 1 15  4  13 o 124.6333 2.179592  2173.350       75.89620 71.85284      174.3  2152.254       130.8821 2184.038       93.15845 123.7739 3.789240 124.8904 2.669822 -1.116524      4.635331 0.17 
1 1 1 15  4  14 o 110.9300 1.801220  1721.220       55.82474 46.63835      163.4  1640.439       75.69032 1817.578       82.66634 108.2310 2.503097 113.9140 2.597412 -5.682945      3.607221 0.10 
1 1 1 15  4  15 o 89.91656 1.743561  1131.152       43.80138 32.87556      24.8   1137.041       61.03969 1124.901       62.89079 90.05360 2.428269 89.55916 2.515919 0.4944458      3.496619 0.06 
1 1 1 15  4  16 o 36.29938 2.307477  185.4437       23.28056 59.59972      165.4  217.6079       32.22253 150.3193       33.67270 39.24680 2.960455 32.43861 3.786529 6.808193       4.806464 0.05 
1 1 1 15  4  17 o 89.78618 1.751994  1128.927       43.94938 28.08204      -51.1  1100.125       60.53180 1161.037       63.91362 88.49635 2.450562 90.90092 2.519029 -2.404572      3.514365 0.07 
1 1 1 15  4  18 o 56.55235 2.553171  450.5173       40.23647 26.24438      -56.5  448.0203       54.29735 453.5585       59.92372 56.19656 3.475267 56.45444 3.821705 -0.2578812     5.165550 0.04 
1 1 1 15  4  19 o 52.19806 1.898824  382.8168       27.64557 18.62027      158.3  356.6827       38.09333 411.8980       40.18386 50.22783 2.724725 53.99796 2.671865 -3.770123      3.816148 0.03 
1 1 1 15  4  20 o 34.89794 2.239847  172.1615       21.72351 23.49471      168.5  153.9193       28.91238 195.8109       32.91957 32.78302 3.197214 37.00654 3.215838 -4.223522      4.534732 0.03 
1 1 1 15  4  21 o 61.77528 1.978930  537.7137       34.11106 59.46214      29.4   525.3640       56.51368 544.7916       42.78348 60.57797 3.352159 62.03204 2.473551 -1.454071      4.165984 0.12 
1 1 1 15  4  22 o 34.63237 2.206382  170.1266       21.23780 3.096446      91.6   167.9097       25.96687 174.6057       36.91042 34.26664 2.734980 34.55096 3.891239 -0.2843246     4.756244 0.00 
1 1 1 15  4  23 o 31.96962 1.936675  144.8002       17.21723 25.42497      160.1  169.0930       24.48304 121.0328       24.21683 34.38228 2.567239 28.91195 3.043582 5.470324       3.981722 0.03 
1 1 1 15  4  24 o 10.90404 3.685042  16.40617       13.33239 20.20393      -43.3  36.13190       25.28396 8.808992       15.69115 15.55168 5.069024 9.836617 3.878243 5.715064       6.382458 0.01 
1 1 1 15  4  25 o 24.39958 2.554287  85.92922       17.15484 28.99393      -6.9   77.66831       30.04566 89.92475       20.89561 22.26309 4.957719 24.79025 3.083366 -2.527159      5.838332 0.02 
1 1 1 15  4  26 o 22.77878 3.292019  76.76399       20.34397 25.68569      -85.4  65.57978       27.59450 90.08150       30.11142 20.39807 4.902884 24.11530 4.637566 -3.717236      6.748725 0.02 
1 1 1 15  5  0  o 121.3083 1.647334  2056.533       55.83198 60.19192      -61.6  2077.474       79.56956 2036.223       78.36099 121.8996 2.336327 120.6838 2.324021 1.215820       3.295375 0.17 
1 1 1 15  5  1  o 67.31701 1.650089  633.3145       31.03437 28.08982      133.6  753.1935       62.48861 594.0652       35.75568 73.31003 3.057603 65.16215 1.966238 8.147881       3.635248 0.05 
1 1 1 15  5  2  o 289.6230 3.154754  11737.90       255.2756 42.78405      -179.7 11610.02       356.7805 11872.03       365.4025 287.8004 4.437096 291.0171 4.494094 -3.216644      6.315434 0.31 
1 1 1 15  5  3  o 30.67136 1.934881  132.0269       16.49602 72.88441      -82.8  139.8936       19.38732 111.3940       31.39817 31.55392 2.213178 27.89300 4.155677 3.660919       4.708271 0.06 
1 1 1 15  5  4  o 140.5244 2.566039  2761.948       100.7456 78.37791      58.9   2761.948       100.7456 0.000000       0.000000 140.5244 2.566039 ?        ?        ?              ?        0.27 
1 1 1 15  5  5  o 59.98787 2.128109  503.7664       35.61061 143.2673      -146.1 0.000000       0.000000 503.7664       35.61061 ?        ?        59.98787 2.128109 ?              ?        0.20 
1 1 1 15  5  6  o 106.5933 2.296034  1588.913       68.37840 45.17673      -169.0 0.000000       0.000000 1588.913       68.37840 ?        ?        106.5933 2.296034 ?              ?        0.12 
1 1 1 15  5  7  o 97.17669 1.804127  1320.079       48.98239 124.2608      49.5   1321.994       59.80987 1316.179       85.35918 97.23098 2.201696 96.91420 3.156689 0.3167801      3.848655 0.28 
1 1 1 15  5  8  o 94.48256 1.582499  1247.730       41.77399 55.38617      -117.7 1230.766       57.82170 1266.253       60.41853 93.81397 2.206036 95.15375 2.272655 -1.339775      3.167263 0.11 
1 1 1 15  5  9  o 101.8721 1.871859  1450.918       53.27691 20.01420      102.8  1386.839       84.88250 1492.571       68.43607 99.48328 3.057546 103.2987 2.371261 -3.815437      3.869298 0.04 
1 1 1 15  5  10 o 73.44859 1.610227  754.0972       33.04315 30.25963      149.7  771.8043       45.60556 734.5293       47.94209 74.25271 2.200768 72.42343 2.372540 1.829277       3.236097 0.04 
1 1 1 15  5  11 o 95.69654 1.656048  1280.270       44.27718 22.81922      -159.2 1298.057       61.63036 1261.296       63.65341 96.32584 2.290030 94.91496 2.402290 1.410881       3.318920 0.04 
1 1 1 15  5  12 o 212.1456 2.899333  6303.359       171.8474 48.20046      -137.0 6317.354       300.1997 6296.537       209.5843 211.8180 5.072668 211.8965 3.540170 -0.7849121E-01 6.185852 0.19 
1 1 1 15  5  13 o 153.2908 2.376540  3289.035       101.7822 27.51759      48.8   3204.510       175.1167 3332.157       125.0792 150.9467 4.156296 154.2178 2.902951 -3.271027      5.069706 0.08 
1 1 1 15  5  14 o 47.74212 2.314025  319.8650       30.77409 30.72708      -100.6 313.8911       35.66993 337.2566       60.86195 47.25248 2.713292 48.72308 4.522580 -1.470596      5.274057 0.03 
1 1 1 15  5  15 o 46.24902 2.004765  299.9997       25.84306 57.94400      102.9  273.0161       34.13274 336.2468       39.56018 44.03032 2.788984 48.86603 2.910803 -4.835705      4.031279 0.06 
1 1 1 15  5  16 o 56.14265 1.889621  441.8929       29.59777 38.60580      -49.0  417.7322       39.91103 471.4181       44.11986 54.49218 2.629247 57.87938 2.736092 -3.387199      3.794620 0.06 
1 1 1 15  5  17 o 61.91748 2.045692  538.0149       35.34010 33.68269      -55.2  567.4914       42.97832 476.4751       62.09964 63.53476 2.425636 57.91863 3.859626 5.616131       4.558555 0.06 
1 1 1 15  5  18 o 80.98664 1.743718  919.0916       39.45485 62.81659      173.3  905.2769       55.04869 933.6843       56.57789 80.21564 2.459180 81.45867 2.488905 -1.243027      3.498888 0.15 
1 1 1 15  5  19 o 63.07703 2.063952  559.4739       36.32425 46.36868      28.4   636.7006       61.09571 517.2498       45.17597 66.96892 3.275260 60.51040 2.678825 6.458519       4.231246 0.09 
1 1 1 15  5  20 o 39.74636 2.407445  223.5889       26.60869 48.85325      -29.1  185.9112       42.45648 247.9616       34.14708 35.69048 4.347339 41.73322 2.947569 -6.042732      5.252382 0.06 
1 1 1 15  5  22 o 22.98060 2.583743  75.87009       16.30198 13.85192      -124.0 62.90281       21.63622 92.89876       24.79404 20.52981 3.914960 25.15224 3.633438 -4.622429      5.341234 0.01 
1 1 1 15  5  23 o 43.08816 1.856996  262.4269       22.30278 18.45430      -152.9 269.9436       27.79439 248.8365       37.37316 43.57000 2.291332 41.45678 3.252691 2.113228       3.978719 0.03 
1 1 1 15  5  24 o 13.67547 3.697025  28.22893       14.46062 15.44877      64.0   91.18913       27.79655 4.866601       16.93230 24.55643 4.202484 9.489188 3.923382 15.06724       5.749243 0.01 
1 1 1 15  5  25 o 8.257248 3.491898  1.674662       13.87465 21.08279      111.2  -37.73607      24.73835 19.76085       16.75858 7.690078 3.725717 11.95214 4.129172 -4.262064      5.561567 0.00 
1 1 1 15  5  26 o 13.96702 4.304516  29.47010       18.45536 6.338349      -86.1  38.61454       25.17314 18.84321       27.13701 15.84955 5.048248 13.06967 5.116044 2.779873       7.187399 0.00 
1 1 1 15  6  0  o 141.9243 2.106899  2815.841       83.54322 57.32464      -60.2  2868.399       150.5839 2792.471       100.4141 143.0795 3.770239 141.3107 2.543365 1.768799       4.547901 0.22 
1 1 1 15  6  1  o 140.1445 1.797244  2745.216       70.37103 39.49092      78.5   2776.196       100.3828 2715.278       98.67843 140.8930 2.550110 139.3396 2.534761 1.553452       3.595563 0.15 
1 1 1 15  6  2  o 99.19821 1.521898  1375.223       42.17938 46.31163      -20.0  1345.707       58.66386 1406.811       60.68897 98.10757 2.140214 100.3092 2.165500 -2.201637      3.044652 0.12 
1 1 1 15  6  3  o 73.63334 1.430546  757.7006       29.42978 88.38132      -149.4 740.5200       40.64513 776.6342       42.66855 72.75285 2.001523 74.50427 2.051774 -1.751427      2.866334 0.17 
1 1 1 15  6  4  o 75.51843 1.663345  797.1096       35.09507 59.57217      135.6  789.7314       42.24600 813.5407       63.04425 75.13185 2.014386 76.19110 2.967300 -1.059250      3.586450 0.12 
1 1 1 15  6  5  o 62.45677 1.463413  545.1633       25.53626 105.8409      78.5   528.1693       34.64711 565.3738       37.78389 61.43046 2.021456 63.55304 2.130955 -2.122581      2.937218 0.16 
1 1 1 15  6  6  o 203.4808 3.321333  5797.253       188.8194 122.1056      -129.9 5616.486       256.3054 6011.798       279.2266 200.0761 4.585132 206.9482 4.829301 -6.872162      6.659248 0.53 
1 1 1 15  6  7  o 28.22777 2.017540  111.9753       15.80653 45.40060      -78.1  120.9484       21.06585 100.4145       23.91114 29.28833 2.601420 26.57843 3.290229 2.709900       4.194400 0.03 
1 1 1 15  6  8  o 202.6593 2.377647  5744.732       134.6247 29.14026      82.2   5830.916       192.2043 5661.730       188.6223 204.0419 3.371577 201.0621 3.357779 2.979843       4.758383 0.13 
1 1 1 15  6  9  o 96.59036 1.618739  1304.137       43.68391 23.90524      154.8  1276.781       59.83826 1335.354       63.92033 95.54418 2.241630 97.70575 2.341575 -2.161568      3.241586 0.05 
1 1 1 15  6  10 o 159.8073 2.915701  3575.493       130.1819 22.60737      2.6    3517.704       183.3854 3634.197       184.8331 158.2775 4.150590 160.8856 4.115367 -2.608124      5.844968 0.07 
1 1 1 15  6  11 o 33.74553 2.458804  160.1986       23.02294 84.34846      179.9  180.8696       33.13330 140.9003       32.01424 35.76894 3.354639 31.48106 3.711075 4.287878       5.002567 0.06 
1 1 1 15  6  12 o 75.41546 1.654375  795.2072       34.85822 99.97588      -48.1  771.9423       47.35360 822.7260       51.50107 74.23968 2.285724 76.63428 2.408362 -2.394600      3.320352 0.14 
1 1 1 15  6  13 f 137.3622 1.925691  2639.446       73.90346 45.13297      99.0   2654.337       103.7671 2624.118       105.2798 137.6581 2.698033 136.8646 2.753234 0.7934723      3.854825 0.13 
1 1 1 15  6  14 o 121.4620 1.837839  2064.037       62.36758 39.78051      42.7   2037.993       86.01466 2092.909       90.56317 120.6088 2.552599 122.2088 2.652395 -1.600029      3.681163 0.10 
1 1 1 15  6  15 o 109.5175 2.051359  1679.541       62.76765 53.46712      -103.7 1663.500       75.11940 1716.647       114.2515 108.9348 2.468168 110.3596 3.710729 -1.424805      4.456610 0.14 
1 1 1 15  6  16 o 29.48221 2.933812  123.3663       23.84553 57.16444      52.4   130.2390       28.27710 106.4478       44.36598 30.21979 3.408534 26.73873 6.077140 3.481066       6.967764 0.04 
1 1 1 15  6  17 o 20.50520 3.614731  61.11292       19.95216 21.03849      -168.6 77.38831       26.64866 40.35088       30.09849 22.99214 4.306664 17.00880 5.529686 5.983339       7.008908 0.01 
1 1 1 15  6  18 o 27.67052 2.684089  108.7788       20.48999 19.60882      -158.3 101.7480       27.01721 118.2981       31.43682 26.53787 3.748103 28.57981 4.050365 -2.041943      5.518490 0.02 
1 1 1 15  6  19 o 23.10256 3.964965  78.17581       24.67106 37.90094      25.2   33.34371       41.46628 102.7417       30.69493 17.00916 6.408162 26.47277 4.297305 -9.463612      7.715657 0.03 
1 1 1 15  6  20 o 52.77002 2.063402  392.4932       30.36296 10.88260      105.4  395.1211       48.98132 390.8533       38.69421 52.56723 3.352538 52.50967 2.646049 0.5756760E-01  4.270958 0.02 
1 1 1 15  6  21 o 27.21439 2.383306  105.4686       17.93859 45.63814      -71.9  114.9241       24.65151 94.82619       26.15300 28.21602 3.182526 25.41762 3.799180 2.798403       4.956030 0.04 
1 1 1 15  6  23 o 27.54349 1.973233  107.7440       15.08416 24.77251      84.7   106.9769       21.06698 108.5511       21.60775 27.21829 2.810707 27.40277 2.864574 -0.1844807     4.013210 0.02 
1 1 1 15  6  24 o 25.04599 3.123554  91.78722       21.38363 4.658360      137.3  127.4165       31.29810 60.59541       29.28428 29.22020 3.933572 19.57406 5.247859 9.646147       6.558430 0.00 
1 1 1 15  6  25 o 8.700923 3.799763  -1.907393      17.46119 21.65616      -118.4 7.615963       24.45646 -11.80971      24.93831 11.29124 4.695917 9.459715 4.304133 1.831528       6.370023 0.00 
1 1 1 15  7  0  o 67.24929 1.360309  631.9769       25.55855 6.269901      -123.3 627.4731       36.20359 636.4517       36.08718 66.96980 1.936949 67.44868 1.916944 -0.4788742     2.725151 0.01 
1 1 1 15  7  1  o 52.08250 1.528023  379.4269       22.21072 60.28659      105.5  393.2113       35.11628 370.2356       28.67497 52.97315 2.378763 51.42309 1.999690 1.550060       3.107615 0.09 
1 1 1 15  7  2  o 78.17613 1.429852  854.0867       31.23030 67.43871      39.8   833.6320       43.43441 875.9806       44.93650 77.19293 2.015660 79.12959 2.034275 -1.936661      2.863767 0.14 
1 1 1 15  7  3  o 128.7522 1.727982  2317.108       62.15913 66.47643      -127.4 2292.930       86.80564 2342.552       89.04987 128.0421 2.426522 129.4179 2.462794 -1.375824      3.457363 0.22 
1 1 1 15  7  4  o 143.1460 1.846200  2864.433       73.83607 53.27016      -46.7  2833.294       103.1398 2897.167       105.7491 142.3180 2.593914 143.9105 2.630106 -1.592499      3.694029 0.19 
1 1 1 15  7  5  o 142.5689 2.131124  2842.145       84.88764 109.2713      112.8  2834.150       103.2213 2858.851       149.2053 142.3354 2.595648 142.7964 3.743094 -0.4610596     4.555013 0.37 
1 1 1 15  7  6  o 34.93200 2.206360  171.3201       21.42329 35.03349      101.4  165.1908       26.16332 183.7915       37.32036 34.24918 2.757500 36.02265 3.763636 -1.773472      4.665700 0.03 
1 1 1 15  7  7  o 32.41651 1.829064  147.3729       16.49836 62.49921      -20.0  143.6624       21.52069 152.6622       25.69469 31.95567 2.428634 32.90829 2.821864 -0.9526196     3.723060 0.05 
1 1 1 15  7  8  o 99.10074 1.615052  1372.789       44.71716 60.17807      -10.7  1362.715       61.68415 1383.948       64.91902 98.70839 2.236705 99.46906 2.336002 -0.7606659     3.234154 0.13 
1 1 1 15  7  9  o 105.1553 2.437665  1547.019       71.61695 26.56450      -44.9  1580.102       103.9083 1517.082       98.84470 106.1309 3.509095 104.0032 3.406293 2.127640       4.890458 0.06 
1 1 1 15  7  10 f 136.0056 2.140865  2587.274       81.34986 60.43575      -132.2 2520.238       97.35707 2742.358       148.0798 134.1922 2.596746 139.7828 3.795187 -5.590607      4.598536 0.17 
1 1 1 15  7  11 o 113.8913 1.739305  1813.704       55.34482 94.23566      39.3   1751.993       75.24106 1886.457       81.69552 111.8892 2.406887 116.0938 2.518712 -4.204514      3.483822 0.21 
1 1 1 15  7  12 o 56.52360 1.972000  447.4390       31.09437 47.45813      155.0  489.4612       47.25884 415.3596       41.29104 59.04158 2.873562 54.39264 2.725782 4.648937       3.960713 0.05 
1 1 1 15  7  14 o 91.73131 1.717522  1177.171       44.01805 15.52533      -109.5 1144.316       59.63129 1216.509       65.24920 90.35349 2.364241 93.14212 2.509656 -2.788635      3.447899 0.03 
1 1 1 15  7  15 o 93.99491 1.744029  1236.565       45.80036 52.82811      -47.9  1267.027       62.98986 1202.396       66.71339 95.06883 2.371492 92.54659 2.582656 2.522240       3.506292 0.12 
1 1 1 15  7  16 o 24.33449 3.469016  85.12592       22.91821 49.22899      164.2  109.6124       26.55951 13.73853       45.34899 27.66355 3.515686 15.73987 6.455153 11.92368       7.350445 0.03 
1 1 1 15  7  17 o 53.22720 1.814346  397.4572       26.94197 22.18553      146.9  407.5713       36.54136 385.4102       39.88065 53.81024 2.436899 52.27098 2.740377 1.539261       3.667171 0.03 
1 1 1 15  7  18 o 56.21756 2.198451  444.6345       34.46367 37.80144      -32.5  443.8189       61.02219 445.0164       41.76167 55.73303 3.944383 56.14791 2.669804 -0.4148827     4.762983 0.06 
1 1 1 15  7  19 o 36.26324 2.172739  185.6255       21.91234 23.55733      134.9  182.1709       29.15603 190.1095       33.21706 35.76840 2.943575 36.45862 3.296578 -0.6902199     4.419509 0.03 
1 1 1 15  7  20 o 35.03630 2.088614  173.4870       20.35221 49.09552      -132.7 160.2260       26.97486 191.0119       31.00988 33.48031 2.912719 36.53420 3.066278 -3.053890      4.229184 0.06 
1 1 1 15  7  21 o 42.88048 1.773702  259.1000       21.20374 2.223182      106.0  282.8729       29.20662 232.6064       30.83264 44.66532 2.348708 40.37724 2.749553 4.288086       3.616140 0.00 
1 1 1 15  7  22 o 27.44374 2.211165  107.2582       16.81071 29.25691      111.7  98.13339       22.32729 119.2016       25.54396 25.98908 3.138398 28.63944 3.249750 -2.650360      4.517789 0.03 
1 1 1 15  7  23 o 12.08945 3.796209  21.27796       14.28062 8.160873      -142.4 36.87669       23.78855 12.48927       17.85605 15.63329 4.898256 10.85944 4.177665 4.773849       6.437841 0.00 
1 1 1 15  7  24 o 27.49448 3.879563  112.9790       28.97427 11.96883      11.7   112.9790       28.97427 0.000000       0.000000 27.49448 3.879563 ?        ?        ?              ?        0.01 
1 1 1 15  7  25 o 17.89314 5.307724  50.85584       28.44058 5.989562      111.4  0.000000       0.000000 50.85584       28.44058 ?        ?        17.89314 5.307724 ?              ?        0.00 
1 1 1 15  8  0  o 93.64198 1.467386  1225.483       38.39069 91.20584      145.6  1251.208       55.13379 1201.269       53.48882 94.59916 2.086026 92.69289 2.065408 1.906265       2.935543 0.24 
1 1 1 15  8  1  o 152.1911 1.899310  3238.001       80.75993 37.25750      -44.2  3217.530       113.6439 3258.887       114.7883 151.6541 2.682137 152.6249 2.691917 -0.9707336     3.800036 0.16 
1 1 1 15  8  2  o 107.2125 1.779286  1606.768       53.29692 38.69783      -86.6  1542.290       86.45264 1646.296       67.69022 104.9386 2.951642 108.5031 2.232918 -3.564507      3.701097 0.12 
1 1 1 15  8  3  o 168.1986 2.044497  3955.512       96.07710 59.59822      106.8  4002.255       136.9054 3910.152       134.8646 169.1155 2.897519 167.1593 2.887731 1.956238       4.090796 0.27 
1 1 1 15  8  4  o 36.77852 1.820417  189.5569       18.64766 41.91314      -44.8  185.3936       22.01244 200.1387       35.09377 36.34626 2.177678 37.65523 3.371389 -1.308968      4.013546 0.04 
1 1 1 15  8  5  o 99.58420 2.173849  1386.801       60.48264 95.93622      -1.4   1386.801       60.48264 0.000000       0.000000 99.58420 2.173849 ?        ?        ?              ?        0.25 
1 1 1 15  8  6  o 347.0607 3.734467  16880.06       362.1136 128.5698      160.3  16741.15       507.2826 17024.38       517.0698 345.0900 5.261466 347.9730 5.318544 -2.883026      7.481306 0.73 
1 1 1 15  8  7  o 25.29301 2.361037  90.26242       16.49177 95.34906      -165.1 89.03065       18.63061 94.72211       35.44979 25.07922 2.701461 25.50834 5.151783 -0.4291134     5.817109 0.05 
1 1 1 15  8  8  o 104.4302 3.452412  1529.686       100.5918 104.3665      63.9   1529.686       100.5918 0.000000       0.000000 104.4302 3.452412 ?        ?        ?              ?        0.24 
1 1 1 15  8  9  o 122.7733 1.753377  2107.399       60.14370 25.38720      125.5  2074.162       82.88196 2144.368       87.41070 121.7546 2.436486 123.7905 2.527356 -2.035927      3.510554 0.07 
1 1 1 15  8  10 o 189.5508 2.629334  5029.418       139.2458 57.82762      -90.4  5033.703       169.9059 5020.654       243.0068 189.5372 3.208509 188.9888 4.602264 0.5483856      5.610291 0.22 
1 1 1 15  8  11 f 101.2035 1.685785  1432.108       47.66599 33.36563      57.5   1409.086       64.93285 1459.013       70.19391 100.3453 2.316096 102.0960 2.460820 -1.750694      3.379339 0.07 
1 1 1 15  8  12 o 46.68021 1.853460  305.2615       24.12474 81.66095      -37.5  308.6522       31.83690 300.6890       36.97092 46.89120 2.438503 46.23637 2.876218 0.6548309      3.770799 0.08 
1 1 1 15  8  13 o 74.05792 2.253672  768.5519       46.57655 38.97268      54.1   783.5581       61.53334 748.4193       71.27313 74.69546 2.954357 72.91872 3.508749 1.776733       4.586888 0.06 
1 1 1 15  8  14 o 78.28593 2.087281  858.7629       45.61292 76.84261      -135.8 935.9538       82.39705 824.6565       54.77058 81.48573 3.628355 76.65498 2.560980 4.830742       4.441124 0.14 
1 1 1 15  8  15 o 30.04337 2.594383  127.6053       21.56361 41.46913      130.7  130.8606       27.47486 122.3834       34.79756 30.31835 3.296550 29.08670 4.420957 1.231649       5.514717 0.03 
1 1 1 15  8  16 o 34.11718 2.293082  164.0515       21.73071 45.55376      1.3    148.8839       28.14500 186.4400       34.19450 32.36137 3.152817 36.19736 3.421797 -3.835987      4.652843 0.04 
1 1 1 15  8  17 f 36.17223 3.375140  186.4505       33.71598 35.73125      134.3  206.2498       47.10387 165.6491       48.28111 37.77110 4.555498 33.57768 5.323969 4.193424       7.006940 0.04 
1 1 1 15  8  18 o 21.91844 3.334716  69.53378       19.77815 17.24270      -88.8  50.91693       25.33682 98.57309       31.64406 18.48264 4.847524 25.87695 4.542540 -7.394302      6.643280 0.01 
1 1 1 15  8  19 o 9.471898 3.854806  5.343638       16.01968 16.07359      -140.7 12.34250       21.22904 -3.912706      24.41386 11.59255 4.528743 10.27781 4.490613 1.314739       6.377705 0.00 
1 1 1 15  8  20 f 62.04568 1.697083  541.2933       29.39120 31.47273      22.3   546.0396       39.63039 535.4919       43.81477 62.15362 2.286081 61.45934 2.557241 0.6942787      3.430109 0.06 
1 1 1 15  8  21 o 11.62182 3.848444  18.76863       14.55073 22.77847      -157.0 23.06485       18.95530 12.60510       22.70400 12.93953 4.393774 11.79317 4.660275 1.146355       6.404952 0.01 
1 1 1 15  8  23 o 11.42999 3.820875  18.31399       14.33573 19.81048      -24.3  29.46698       22.93221 11.15956       18.36699 14.29067 4.832928 10.72547 4.205821 3.565201       6.406724 0.01 
1 1 1 15  8  24 o 13.99888 3.711140  29.76431       14.74801 21.92755      152.5  18.31421       23.71703 36.98309       18.83163 12.57449 4.820525 15.50820 4.230071 -2.933708      6.413342 0.01 
1 1 1 15  8  25 o 10.47061 4.123081  10.69092       17.71536 17.09379      32.8   33.99302       24.91916 -13.11978      25.18964 15.04404 5.037695 9.385971 4.291686 5.658072       6.617926 0.01 
1 1 1 15  9  1  o 99.53664 1.517361  1384.719       42.19710 62.20092      60.6   1393.749       59.84227 1375.789       59.51054 99.83603 2.145408 99.19057 2.147398 0.6454544      3.035473 0.18 
1 1 1 15  9  2  o 114.5400 1.875075  1834.110       60.00487 86.98820      -125.3 1845.258       73.56228 1811.942       103.7298 114.8660 2.292202 113.7110 3.268444 1.154984       3.992106 0.27 
1 1 1 15  9  3  o 59.70568 1.580153  498.6057       26.33563 41.71495      38.2   534.7216       41.73355 474.7071       33.94867 61.78138 2.422476 58.22808 2.090184 3.553303       3.199572 0.07 
1 1 1 15  9  4  o 49.61941 1.483136  344.4208       20.53789 77.09101      -35.2  352.2773       28.41965 335.8326       29.71345 50.15243 2.032434 48.95626 2.177822 1.196171       2.978875 0.11 
1 1 1 15  9  5  o 184.5843 2.519377  4766.689       129.9268 59.69751      52.7   4709.370       218.3286 4798.120       161.6701 183.2169 4.265149 185.1176 3.125873 -1.900604      5.287966 0.29 
1 1 1 15  9  6  o 22.00220 2.304552  68.45191       13.95660 33.08757      113.8  77.23122       17.74755 54.22353       22.59363 23.32748 2.777561 19.28213 4.303168 4.045351       5.121728 0.02 
1 1 1 15  9  7  o 138.2343 2.167786  2672.568       83.72265 38.71090      -102.9 2742.358       150.2777 2641.156       100.8182 139.7962 3.851256 137.3813 2.626638 2.414825       4.661695 0.12 
1 1 1 15  9  8  o 87.14060 1.782919  1061.675       43.40731 32.46951      -141.0 1009.365       50.89730 1201.214       83.12863 84.92346 2.146864 92.54592 3.219917 -7.622459      3.869999 0.06 
1 1 1 15  9  9  o 167.4941 2.406557  3925.599       112.6176 72.64548      -101.8 3931.701       137.2321 3913.016       197.0731 167.5565 2.931458 166.8816 4.230175 0.6748505      5.146632 0.26 
1 1 1 15  9  10 o 36.43414 2.005505  186.2354       20.33596 59.82841      120.7  200.1314       25.32570 161.0128       34.12017 37.73833 2.414640 33.67879 3.686279 4.059536       4.406715 0.05 
1 1 1 15  9  11 o 40.71388 1.938458  232.3854       21.98672 44.53634      -50.4  237.8779       28.03384 223.6074       35.44008 41.15040 2.449443 39.80942 3.213676 1.340977       4.040728 0.04 
1 1 1 15  9  12 o 66.89362 1.891251  626.4976       35.31087 23.16069      -37.4  614.7092       41.44647 657.7076       67.43844 66.23058 2.243083 68.35342 3.543411 -2.122849      4.193708 0.04 
1 1 1 15  9  13 o 91.50699 1.699981  1171.358       43.46194 29.12368      152.8  1189.995       59.69137 1150.330       63.40557 92.14818 2.320383 90.57395 2.508023 1.574226       3.416775 0.06 
1 1 1 15  9  14 o 81.42246 2.513041  930.5205       57.09978 94.09126      127.6  0.000000       0.000000 930.5205       57.09978 ?        ?        81.42246 2.513041 ?              ?        0.19 
1 1 1 15  9  15 o 45.24478 1.974718  287.3598       24.90216 52.68209      -42.4  291.8634       32.50718 280.9632       38.74137 45.52333 2.566236 44.57338 3.130831 0.9499550      4.048169 0.07 
1 1 1 15  9  16 o 32.02426 3.036001  145.7385       26.83947 33.03024      69.7   142.0259       46.25407 147.6231       32.95491 31.02039 5.540248 32.09245 3.745770 -1.072052      6.687686 0.03 
1 1 1 15  9  17 o 96.29391 1.740222  1299.693       46.81816 14.81180      -129.7 1310.748       64.33035 1287.243       68.26657 96.56027 2.384551 95.61193 2.557853 0.9483414      3.496955 0.04 
1 1 1 15  9  18 o 19.64410 3.397248  56.26719       17.97088 17.61338      79.0   65.03565       23.44285 43.77111       27.98568 20.98063 4.146337 17.30116 5.294919 3.679470       6.725196 0.01 
1 1 1 15  9  19 o 23.98211 2.950438  82.73714       19.35280 38.21582      5.0    71.15089       22.83328 112.2915       36.46765 21.98509 3.857952 27.39933 4.945787 -5.414236      6.272528 0.03 
1 1 1 15  9  20 o 48.50607 1.760761  331.2928       23.82243 13.70947      155.6  367.8357       31.86265 284.9729       35.87275 50.99207 2.241978 44.67921 2.889237 6.312859       3.657069 0.02 
1 1 1 15  9  21 o 43.21325 1.725184  263.2625       20.78689 5.406811      79.1   270.6418       27.72892 253.7953       31.40779 43.66832 2.280676 42.15683 2.680487 1.511482       3.519445 0.01 
1 1 1 15  9  22 o 36.44597 2.102762  188.6656       21.32077 14.46348      73.4   195.1734       33.44271 184.2092       27.67405 36.63853 3.302434 35.78886 2.789690 0.8496704      4.323013 0.02 
1 1 1 15  9  23 o 10.42641 3.770610  13.72212       14.10482 8.354634      -177.1 32.69440       23.36147 2.838835       17.69377 14.83269 4.874769 9.371299 3.952145 5.461391       6.275574 0.00 
1 1 1 15  9  24 o 13.03075 4.270535  24.86246       17.93423 17.27818      -32.6  31.68225       24.43398 16.89720       26.40637 14.67026 4.988397 12.72586 5.026827 1.944395       7.081885 0.01 
1 1 1 15  9  25 o 7.614015 3.498467  -10.82878      17.01534 9.832572      28.5   -32.40795      22.84693 16.04738       25.49730 7.520602 3.628152 12.44858 4.932514 -4.927979      6.123168 0.00 
1 1 1 15  10 0  o 131.6703 1.731254  2423.560       63.68828 39.46762      -27.3  2409.807       89.84653 2437.450       90.29279 131.2512 2.450119 132.0020 2.448284 -0.7507782     3.463694 0.16 
1 1 1 15  10 1  o 113.6560 1.866560  1805.979       59.27142 34.25511      -150.6 1840.914       73.32870 1740.137       100.6692 114.7270 2.287691 111.4290 3.237041 3.298058       3.963832 0.12 
1 1 1 15  10 2  o 69.76535 1.408004  680.2396       27.44444 38.97872      -145.4 681.6754       38.64851 678.7792       38.97818 69.79487 1.983990 69.64503 2.005271 0.1498413      2.820873 0.08 
1 1 1 15  10 3  o 217.7881 2.484656  6635.725       151.1859 53.99863      122.6  6656.576       214.4211 6615.111       213.2025 217.9685 3.520975 217.2903 3.511892 0.6782684      4.972992 0.32 
1 1 1 15  10 4  o 53.45205 1.450455  399.6228       21.64103 40.25248      -136.4 399.4903       29.51848 399.7767       31.82115 53.41440 1.981428 53.42352 2.136235 -0.9117126E-02 2.913685 0.06 
1 1 1 15  10 5  o 81.18981 1.675922  921.4833       38.01596 54.16754      121.0  907.4990       60.22428 930.7468       49.01569 80.48309 2.682028 81.55003 2.153180 -1.066948      3.439398 0.11 
1 1 1 15  10 6  o 236.8734 2.676041  7852.628       177.1006 69.69466      22.6   7793.764       248.1767 7913.708       252.8036 235.7706 3.767563 237.5683 3.808761 -1.797760      5.357349 0.37 
1 1 1 15  10 7  o 54.09219 1.535219  409.3335       23.17801 67.05328      102.8  425.2306       31.12326 389.5386       34.72982 55.10459 2.025003 52.71338 2.364163 2.391216       3.112861 0.09 
1 1 1 15  10 8  o 82.75703 1.555504  957.4009       35.96555 51.29648      -10.8  961.2861       49.26588 952.9676       52.62619 82.87226 2.129542 82.50036 2.285356 0.3719025      3.123748 0.10 
1 1 1 15  10 10 o 193.0131 2.662590  5216.994       143.5826 108.1523      76.3   5272.492       176.5269 5108.501       246.8162 193.9188 3.258218 190.5215 4.636805 3.397308       5.667092 0.41 
1 1 1 15  10 11 o 88.64899 2.206522  1099.839       54.65036 47.45868      109.0  1099.839       54.65036 0.000000       0.000000 88.64899 2.206522 ?        ?        ?              ?        0.09 
1 1 1 15  10 12 o 86.19865 1.661017  1039.232       40.00233 116.6666      -135.0 1002.618       53.24986 1086.658       60.60479 84.59319 2.255069 88.04462 2.466160 -3.451431      3.341748 0.23 
1 1 1 15  10 13 o 61.21790 1.724465  524.7854       29.46530 84.75535      35.6   538.6727       39.00945 506.3365       44.96211 61.97073 2.256827 60.02734 2.687754 1.943386       3.509600 0.12 
1 1 1 15  10 14 o 131.7082 1.887657  2429.252       69.46191 39.47620      -178.9 2499.814       98.54467 2359.573       97.92619 133.4503 2.643035 129.6385 2.703672 3.811768       3.780936 0.14 
1 1 1 15  10 15 o 108.8544 2.116934  1661.542       64.38193 39.12695      47.0   1814.043       118.6388 1597.885       76.65019 113.2233 3.755620 106.6531 2.572343 6.570168       4.552102 0.12 
1 1 1 15  10 16 o 71.30260 1.914936  713.3483       38.11335 75.55794      -100.3 760.0685       59.80777 681.4011       49.45640 73.39087 2.922632 69.56811 2.548803 3.822762       3.877908 0.17 
1 1 1 15  10 17 o 73.42857 1.713347  755.9130       35.14967 49.86178      68.1   795.4468       48.23117 711.1328       51.33188 75.18198 2.298867 71.01050 2.591689 4.171486       3.464338 0.11 
1 1 1 15  10 18 o 62.57785 1.708998  549.9061       29.85150 17.43569      111.1  614.2626       41.31271 479.5936       43.18210 66.01886 2.243035 58.21769 2.661881 7.801170       3.480922 0.04 
1 1 1 15  10 19 o 53.42259 1.736430  401.4378       25.88306 29.95423      -3.8   434.3324       34.67168 360.0296       38.90059 55.44526 2.242833 50.31747 2.777890 5.127789       3.570290 0.05 
1 1 1 15  10 20 o 38.73789 2.091681  212.3450       22.55425 33.72169      -159.4 205.3591       26.46447 230.8851       43.11318 37.98721 2.507557 39.77806 3.930644 -1.790855      4.662382 0.05 
1 1 1 15  10 21 o 30.03922 2.037976  128.0704       17.00276 15.32351      97.7   127.3356       21.69383 129.2407       27.37685 29.79700 2.632934 29.78781 3.347394 0.9189606E-02  4.258802 0.02 
1 1 1 15  10 22 o 16.91515 3.507316  42.95434       16.03084 23.78014      -70.8  53.14751       24.73143 35.56826       21.05241 18.49458 4.758819 15.29599 4.573718 3.198587       6.600398 0.01 
1 1 1 15  10 23 o 16.95868 3.287359  43.03986       15.01338 2.245989      169.6  54.29334       24.87406 36.59074       18.83015 18.60763 4.764503 15.42368 4.239178 3.183952       6.377391 0.00 
1 1 1 15  10 24 o 33.12709 2.570701  158.2127       23.60672 26.56127      32.1   155.2411       32.13544 161.6960       34.79253 32.33093 3.619643 32.87215 3.861900 -0.5412140     5.293023 0.03 
1 1 1 15  10 25 o 16.62223 4.143207  42.86902       19.17256 16.67633      -106.7 58.20826       25.36382 22.42011       29.28517 19.17521 4.757306 13.71091 5.329663 5.464306       7.144038 0.01 
1 1 1 15  11 0  o 132.4088 2.463176  2452.815       91.12198 41.67468      -41.1  2452.815       91.12198 0.000000       0.000000 132.4088 2.463176 ?        ?        ?              ?        0.17 
1 1 1 15  11 1  o 115.9226 1.625611  1878.470       52.64966 27.27623      99.6   1907.289       75.34488 1850.969       73.60146 116.7692 2.309482 115.0335 2.290083 1.735687       3.252412 0.10 
1 1 1 15  11 2  o 157.2056 1.946965  3455.670       85.51398 72.79008      84.5   3456.957       120.8756 3454.381       120.9946 157.1599 2.752872 157.1009 2.756616 0.5895996E-01  3.895797 0.33 
1 1 1 15  11 3  o 84.04181 1.472531  987.2148       34.57568 59.24968      -95.2  963.7195       48.06387 1012.414       49.77585 83.01321 2.072339 85.08362 2.093929 -2.070404      2.946035 0.15 
1 1 1 15  11 4  o 76.74626 2.093959  824.3511       44.85700 67.34721      -179.4 0.000000       0.000000 824.3511       44.85700 ?        ?        76.74626 2.093959 ?              ?        0.14 
1 1 1 15  11 5  o 272.1615 3.004771  10372.52       228.4803 129.3766      -58.0  10200.52       317.5270 10557.20       329.0192 269.5803 4.215816 274.2286 4.294352 -4.648254      6.017854 0.66 
1 1 1 15  11 6  o 86.82741 1.713049  1054.024       41.55635 17.95662      106.7  1080.138       66.81828 1037.551       53.06835 87.79919 2.727225 86.09475 2.208039 1.704437       3.509015 0.04 
1 1 1 15  11 7  o 123.5436 1.987530  2134.646       68.60329 53.65541      52.9   2176.575       84.73317 2054.859       116.8854 124.7151 2.431775 121.0214 3.460456 3.693764       4.229455 0.16 
1 1 1 15  11 8  o 122.6573 1.755216  2103.725       60.14986 31.66268      58.1   2087.862       83.40368 2120.917       86.82920 122.1383 2.444119 123.0936 2.524756 -0.9552689     3.513988 0.09 
1 1 1 15  11 9  o 62.35566 1.593590  543.9984       27.74006 63.15260      144.1  514.4625       36.12804 586.4235       43.29932 60.60024 2.137173 64.68225 2.400154 -4.082012      3.213759 0.09 
1 1 1 15  11 10 o 9.568650 3.816516  6.406854       15.36230 11.92822      109.4  12.46738       16.71920 -26.44962      38.92878 10.89605 4.076619 11.65270 5.330810 -0.7566462     6.710913 0.00 
1 1 1 15  11 11 o 61.80624 1.892256  534.9531       32.63708 79.51463      -137.4 557.4904       38.05496 472.2737       63.46328 63.07254 2.162734 57.81893 3.952403 5.253613       4.505431 0.12 
1 1 1 15  11 12 o 37.99015 2.187704  202.7649       23.12224 47.75075      19.0   195.1444       26.12541 230.3122       49.67181 37.23103 2.526548 40.15578 4.505013 -2.924751      5.165133 0.04 
1 1 1 15  11 13 o 61.18892 1.705678  524.3829       29.13108 19.01686      -141.5 521.6384       38.16274 528.2150       45.09463 60.97095 2.244127 61.30251 2.639090 -0.3315582     3.464232 0.03 
1 1 1 15  11 14 o 73.33256 2.094793  754.4274       42.87494 52.47972      20.1   684.2527       72.53175 792.1179       53.15619 69.50716 3.748848 75.06990 2.538062 -5.562737      4.527209 0.11 
1 1 1 15  11 15 o 39.75126 1.990730  222.1124       22.03889 50.88429      -158.5 203.9971       27.91599 252.0821       35.90644 37.99878 2.646028 42.18489 3.067483 -4.186111      4.051039 0.06 
1 1 1 15  11 16 o 70.85961 1.689086  703.6769       33.43963 20.81789      119.1  723.8640       44.94924 678.6572       50.04103 71.74621 2.245161 69.39218 2.585623 2.354027       3.424353 0.05 
1 1 1 15  11 17 o 47.98212 2.068897  324.1129       27.66989 17.07602      3.4    391.8745       41.01479 267.5119       37.48525 52.60730 2.800602 43.36290 3.114830 9.244404       4.188739 0.03 
1 1 1 15  11 18 o 19.22362 3.576372  54.35146       18.50155 38.11857      -69.2  50.87288       20.43563 70.16311       43.56883 18.47921 4.068507 21.48449 6.612456 -3.005280      7.763847 0.03 
1 1 1 15  11 19 o 25.46481 2.509058  92.66303       17.61934 21.88872      -148.4 97.87593       22.20454 83.80054       28.95211 26.02547 3.115581 23.61638 4.552938 2.409082       5.516891 0.02 
1 1 1 15  11 20 o 8.048330 3.446296  -0.1139994E-01 13.81114 17.66609      91.5   10.16678       17.21410 -18.40040      23.13812 10.41686 4.075554 8.622818 4.003360 1.794042       5.712883 0.00 
1 1 1 15  11 21 o 44.23913 2.403798  278.9313       29.59925 3.743545      -37.2  304.7913       38.62813 242.1525       46.06683 45.98984 3.023053 40.42723 4.136793 5.562607       5.123662 0.01 
1 1 1 15  11 23 o 17.88543 3.825642  48.78883       18.53838 17.92293      44.3   105.4929       25.71081 -12.61370      26.75480 26.64322 3.541602 9.762155 4.448094 16.88107       5.685814 0.01 
1 1 1 15  11 24 o 14.98688 4.204036  34.76529       18.31342 27.20356      -141.7 36.05552       24.57084 33.15274       27.46900 15.32132 4.997235 15.00702 5.279845 0.3143034      7.269740 0.01 
1 1 1 15  12 0  o 94.53020 1.485465  1249.052       39.23230 48.86193      126.8  1276.515       56.70644 1223.838       54.33519 95.53405 2.124532 93.54451 2.078989 1.989540       2.972513 0.15 
1 1 1 15  12 1  o 110.0963 1.821052  1694.780       56.01517 21.27523      -123.2 1746.903       70.43970 1605.120       92.38565 111.7498 2.256108 107.0102 3.093318 4.739632       3.828660 0.08 
1 1 1 15  12 2  o 181.5692 2.160609  4611.237       109.6047 72.08345      -120.6 4549.865       153.3961 4675.252       156.6644 180.2437 3.046095 182.7069 3.069054 -2.463226      4.324093 0.38 
1 1 1 15  12 3  o 70.79474 1.738303  700.7189       34.38248 49.98352      12.9   716.5269       65.24099 694.6402       40.45661 71.43860 3.277445 70.44532 2.057748 0.9932785      3.869880 0.10 
1 1 1 15  12 4  o 75.23945 1.466154  791.2892       30.82025 32.35310      -45.3  789.3004       43.13490 793.3635       44.05240 75.09469 2.057872 75.28512 2.096393 -0.1904297     2.937635 0.07 
1 1 1 15  12 5  o 106.4220 1.614400  1583.338       48.00134 31.55916      116.1  1649.831       68.63999 1519.694       67.15274 108.5939 2.262355 104.2200 2.306225 4.373886       3.230623 0.09 
1 1 1 15  12 6  o 69.13476 1.492589  668.1405       28.83019 60.41217      -11.6  669.7993       39.38343 666.2253       42.31873 69.17025 2.040132 68.97340 2.198849 0.1968460      2.999512 0.11 
1 1 1 15  12 7  o 106.4618 1.643606  1584.705       48.88801 54.30822      53.5   1554.698       66.98549 1618.905       71.51250 105.4069 2.274579 107.5529 2.379846 -2.146072      3.292017 0.14 
1 1 1 15  12 8  o 138.1335 2.119387  2669.709       81.79376 43.94807      -28.0  2526.560       128.7454 2766.591       105.9156 134.1635 3.437513 140.5490 2.697250 -6.385513      4.369400 0.14 
1 1 1 15  12 9  o 106.9433 1.938779  1599.951       57.92855 25.49326      143.7  1599.531       69.36519 1600.918       105.3129 106.8961 2.322570 106.7412 3.536213 0.1548996      4.230737 0.06 
1 1 1 15  12 10 o 132.6725 1.850913  2462.445       68.60847 59.93456      -84.3  2400.095       93.47569 2535.261       101.0166 130.8968 2.555987 134.5127 2.687933 -3.615891      3.709185 0.19 
1 1 1 15  12 11 o 16.74363 3.685596  40.94963       16.77318 58.48901      10.0   32.87376       18.19398 86.68219       43.29578 15.05531 4.178248 24.23357 6.327467 -9.178261      7.582519 0.02 
1 1 1 15  12 12 o 139.2766 2.191575  2717.427       85.27959 54.90716      158.0  2743.132       103.8050 2664.059       149.5724 139.8416 2.656876 137.4312 3.899369 2.410324       4.718482 0.19 
1 1 1 15  12 13 o 83.16223 1.880961  968.6299       43.70356 37.06996      -38.1  1031.168       53.16929 838.3671       76.73607 85.73264 2.221621 77.02814 3.575408 8.704498       4.209411 0.09 
1 1 1 15  12 15 o 94.66631 2.057840  1257.497       54.42743 13.39324      -93.5  1272.446       95.21468 1250.241       66.33347 94.72741 3.604212 94.25493 2.521204 0.4724808      4.398501 0.04 
1 1 1 15  12 16 o 65.20212 1.697452  596.4534       30.89587 33.36248      -178.0 642.4966       41.98258 542.0577       45.63192 67.57018 2.226880 61.96397 2.641901 5.606201       3.455233 0.07 
1 1 1 15  12 17 o 16.71524 3.869288  41.49138       17.71249 61.58092      -22.6  44.56040       19.46759 26.73608       42.68607 17.29805 4.092488 16.37363 6.414373 0.9244213      7.608721 0.04 
1 1 1 15  12 18 o 22.79817 3.066063  75.18716       19.03489 13.68370      171.8  91.78114       25.19874 53.13521       29.04872 25.04826 3.712983 18.72087 5.309867 6.327389       6.479269 0.01 
1 1 1 15  12 19 o 37.31337 1.950384  196.7566       20.26213 15.73065      -150.8 193.1917       25.19168 203.2885       34.09993 36.84776 2.461117 37.54168 3.284126 -0.6939163     4.103971 0.02 
1 1 1 15  12 20 o 17.04563 3.299800  43.12872       15.14689 43.00341      87.2   46.67769       19.11640 37.14206       24.82830 17.56891 3.986264 15.77696 5.012217 1.791945       6.404110 0.03 
1 1 1 15  12 21 o 33.93287 2.139098  163.9049       20.17653 11.63514      34.2   152.2811       29.43719 174.2039       27.70899 32.28520 3.310318 34.72919 2.881639 -2.443989      4.388855 0.01 
1 1 1 15  12 22 o 29.13890 2.684064  122.7283       21.60590 27.92073      -119.7 138.1682       28.43996 101.6544       33.22599 30.64450 3.377702 25.56180 4.829319 5.082699       5.893317 0.03 
1 1 1 15  12 23 o 13.28282 4.117837  26.55992       16.86023 6.847259      75.2   25.18921       21.86716 28.56941       26.47652 13.36544 4.710098 14.28696 5.166141 -0.9215155     6.990997 0.00 
1 1 1 15  12 24 o 10.86016 4.556081  6.328812       23.32102 4.667264      -91.5  6.328812       23.32102 0.000000       0.000000 10.86016 4.556081 ?        ?        ?              ?        0.00 
1 1 1 15  13 0  o 87.97426 1.460964  1081.839       35.90922 86.70881      -126.6 1073.968       51.07024 1089.537       50.50116 87.62524 2.086065 88.26015 2.047981 -0.6349030     2.923336 0.25 
1 1 1 15  13 1  o 94.06915 1.503641  1236.983       39.51865 11.05864      -102.4 1265.207       56.88954 1210.662       54.93721 95.10385 2.141034 93.03284 2.113584 2.071014       3.008532 0.03 
1 1 1 15  13 2  o 96.98499 1.833564  1315.286       49.68341 20.41565      -111.8 1311.787       90.50730 1316.796       59.43992 96.68584 3.355589 97.01994 2.192837 -0.3340988     4.008555 0.06 
1 1 1 15  13 3  o 63.11282 1.632432  557.2537       28.76066 33.19634      -101.5 566.4813       35.72569 540.2598       48.48238 63.60950 2.012773 62.05257 2.803733 1.556934       3.451402 0.06 
1 1 1 15  13 4  o 5.652664 2.635476  -9.737915      10.19454 63.58841      73.1   -15.14551      12.03478 4.000575       19.18252 5.785789 2.747966 10.12768 4.180556 -4.341894      5.002836 0.01 
1 1 1 15  13 5  o 34.19963 1.741640  163.9706       16.58664 20.00347      136.3  170.9823       21.50258 153.6685       26.06422 34.88776 2.217482 33.00141 2.854890 1.886356       3.614917 0.02 
1 1 1 15  13 6  o 77.21475 1.516197  833.5255       32.70896 27.81282      -23.4  851.3066       45.23186 814.0350       47.35612 77.97984 2.077966 76.24016 2.225598 1.739677       3.044869 0.06 
1 1 1 15  13 7  o 36.51711 1.999482  187.1093       20.32190 72.03815      -150.9 175.8752       22.89770 228.7845       44.10214 35.37135 2.329993 40.16035 3.982952 -4.789005      4.614409 0.07 
1 1 1 15  13 8  o 50.97897 1.633072  363.7982       23.22986 62.70711      -152.8 378.0126       30.25729 343.3914       36.25380 51.93285 2.089607 49.44303 2.633951 2.489822       3.362166 0.08 
1 1 1 15  13 9  o 53.29427 1.827741  397.7924       27.17458 22.69417      44.6   419.9474       38.44243 375.6644       38.41889 54.69817 2.522307 51.71213 2.668164 2.986038       3.671666 0.03 
1 1 1 15  13 10 o 102.7704 1.684216  1477.436       48.35894 109.7017      37.5   1474.655       65.72504 1480.719       71.40756 102.6141 2.292519 102.8021 2.486173 -0.1879959     3.381819 0.29 
1 1 1 15  13 11 o 86.10505 2.524029  1040.311       60.65474 33.84250      57.0   967.2732       84.80463 1116.804       86.78722 82.81752 3.674253 89.03920 3.495492 -6.221680      5.071351 0.08 
1 1 1 15  13 12 o 136.7160 1.901778  2617.597       72.64234 52.81631      178.6  2577.869       99.09344 2663.747       106.8028 135.5237 2.617091 137.7222 2.775671 -2.198441      3.814906 0.21 
1 1 1 15  13 13 o 38.73220 1.948912  210.7759       21.02217 46.46246      138.6  224.4146       26.25214 186.3976       35.09780 39.91630 2.364579 36.17230 3.517264 3.744003       4.238205 0.06 
1 1 1 15  13 14 o 66.40432 1.875796  618.6718       34.76622 6.590816      153.2  631.8576       40.87545 584.1833       66.10684 67.05725 2.184671 64.12037 3.705902 2.936882       4.301918 0.02 
1 1 1 15  13 15 o 54.25081 2.273402  414.4059       34.38189 20.10208      0.4    435.4162       59.90498 404.0853       41.98561 55.19427 3.910017 53.45602 2.821197 1.738251       4.821554 0.04 
1 1 1 15  13 16 o 48.99018 1.995808  337.7649       27.26017 50.61406      -13.5  349.0931       31.52866 304.2184       54.25623 49.75203 2.274228 45.87502 4.282625 3.877010       4.849020 0.09 
1 1 1 15  13 17 o 75.21474 1.668629  794.2346       35.06498 11.42513      -148.7 794.5838       46.33344 793.7665       53.64484 75.05868 2.211856 74.89640 2.567431 0.1622772      3.388806 0.03 
1 1 1 15  13 18 o 30.01548 2.198633  127.8788       18.30988 27.47951      -172.7 128.3250       21.99653 126.8722       33.03977 29.96045 2.655283 29.32006 4.149096 0.6403904      4.926005 0.03 
1 1 1 15  13 19 o 17.67830 4.266559  47.44479       20.83040 41.32299      91.2   69.07458       34.21151 34.70208       26.25892 20.99656 5.690881 15.48967 5.171068 5.506890       7.689347 0.03 
1 1 1 15  13 20 o 24.95894 2.588407  89.71607       17.78794 8.486684      -158.0 103.9843       24.35777 73.41141       26.03809 26.63816 3.346492 21.93788 4.401405 4.700289       5.529139 0.01 
1 1 1 15  13 21 o 30.10693 2.272534  129.6530       18.97446 39.46507      -72.7  169.2012       29.35629 101.2759       24.86691 34.08743 3.116907 26.16221 3.488911 7.925224       4.678419 0.05 
1 1 1 15  13 22 o 39.31084 2.338801  221.3716       25.57106 20.72423      74.2   268.6976       35.59843 170.9199       36.75518 42.99923 2.981655 33.73051 3.976517 9.268723       4.970207 0.03 
1 1 1 15  13 23 o 40.50100 3.085387  239.8608       34.65017 12.54623      11.5   239.8608       34.65017 0.000000       0.000000 40.50100 3.085387 ?        ?        ?              ?        0.02 
1 1 1 15  13 24 o 20.76368 3.676008  65.46916       20.54484 23.44877      145.6  59.60236       26.87740 73.71519       31.86465 19.24882 4.965169 21.23405 5.368869 -1.985237      7.312842 0.02 
1 1 1 15  14 0  o 117.6052 1.926577  1934.415       63.30294 62.56079      109.7  1888.331       113.1410 1955.415       76.37653 115.9864 3.495409 118.2110 2.312550 -2.224579      4.191154 0.24 
1 1 1 15  14 1  o 43.11332 1.460016  260.1344       17.56115 74.67418      61.6   280.7337       25.34025 241.0993       24.35922 44.75316 2.031940 41.46086 2.109815 3.292305       2.929181 0.10 
1 1 1 15  14 2  o 85.76929 1.484839  1028.386       35.58132 39.68953      149.4  1008.891       50.03864 1048.324       50.60532 84.92149 2.109003 86.56618 2.092363 -1.644699      2.970838 0.10 
1 1 1 15  14 3  o 123.9783 1.940474  2149.888       67.21472 51.40159      46.8   2115.970       110.9936 2169.529       84.46291 122.8173 3.237473 124.4993 2.428222 -1.681961      4.046912 0.19 
1 1 1 15  14 4  o 57.99913 1.660172  470.7464       26.87436 61.33686      -174.8 466.0984       32.87828 480.1036       46.64999 57.68568 2.043227 58.47281 2.864246 -0.7871284     3.518335 0.10 
1 1 1 15  14 5  o 83.30254 1.519227  970.1895       35.35834 19.77052      -109.0 1014.607       49.67778 924.5845       50.33723 85.15683 2.088007 81.25289 2.219456 3.903938       3.047254 0.05 
1 1 1 15  14 6  o 135.0895 2.116423  2553.665       79.87943 37.44023      -47.8  2520.759       94.92387 2633.504       147.8589 134.1670 2.532321 136.8584 3.870809 -2.691376      4.625561 0.13 
1 1 1 15  14 7  o 80.27848 1.557157  901.1790       34.92547 20.37421      -175.2 904.3976       47.73315 897.4706       51.23692 80.35907 2.127927 80.03398 2.293749 0.3250885      3.128795 0.04 
1 1 1 15  14 8  o 143.8453 1.907131  2895.039       76.64558 115.9656      -77.5  2896.589       107.1209 2893.412       109.7120 143.7761 2.666716 143.6862 2.732929 0.8993530E-01  3.818412 0.40 
1 1 1 15  14 9  o 140.8080 1.901136  2774.618       74.79133 41.19843      -12.9  2809.301       105.0958 2739.031       106.4592 141.5661 2.657145 139.7717 2.726170 1.794388       3.806891 0.16 
1 1 1 15  14 10 o 82.86859 2.430399  963.3101       56.20939 45.09622      77.5   0.000000       0.000000 963.3101       56.20939 ?        ?        82.86859 2.430399 ?              ?        0.10 
1 1 1 15  14 11 o 117.1177 2.029231  1921.468       66.39953 50.79258      -153.2 1900.275       78.93826 1972.741       122.7825 116.4005 2.427292 118.2260 3.721810 -1.825478      4.443379 0.17 
1 1 1 15  14 13 o 65.69318 1.656535  604.8842       30.37981 43.46309      -33.1  646.9265       40.22593 549.0690       46.34881 67.86732 2.124074 62.41923 2.663846 5.448086       3.407017 0.10 
1 1 1 15  14 14 o 23.44089 2.592302  78.27385       16.69403 9.663897      33.6   89.34232       19.84698 51.49989       30.86790 25.00698 2.894035 18.70181 5.525001 6.305178       6.237072 0.01 
1 1 1 15  14 15 o 17.82664 3.898834  47.01247       18.87653 26.24715      1.5    47.01247       18.87653 0.000000       0.000000 17.82664 3.898834 ?        ?        ?              ?        0.02 
1 1 1 15  14 16 o 35.89227 2.213267  182.1283       22.08655 54.70802      -151.7 215.9272       25.82299 90.02420       42.62799 39.05838 2.377627 24.14872 6.265179 14.90966       6.701162 0.08 
1 1 1 15  14 17 o 46.86057 1.795850  309.2640       23.46842 28.56952      123.3  343.2719       29.82566 253.9800       38.02770 49.28301 2.171448 42.05748 3.261758 7.225529       3.918450 0.06 
1 1 1 15  14 18 o 25.15404 3.421195  92.47241       23.42083 29.75917      48.0   135.3992       37.09306 64.01220       30.20283 30.07753 4.556623 20.33582 5.272464 9.741707       6.968623 0.03 
1 1 1 15  14 19 o 61.68059 1.585021  535.7106       27.29194 17.26571      -62.6  557.2398       36.29243 507.6898       41.40400 62.73297 2.073512 59.69911 2.487805 3.033859       3.238615 0.04 
1 1 1 15  14 20 o 22.91393 2.683308  76.10832       16.85334 39.34310      -30.0  100.2412       23.22637 49.27274       24.49245 26.13689 3.250704 17.77023 4.814608 8.366665       5.809262 0.04 
1 1 1 15  14 21 o 8.035995 3.422857  0.9582262      13.49538 18.40269      -93.7  10.66388       18.99154 -8.941569      19.18055 10.70364 4.251877 8.370737 3.795253 2.332898       5.699334 0.01 
1 1 1 15  14 22 o 9.228594 4.107244  -5.064578      21.33187 26.77881      114.7  -5.064578      21.33187 0.000000       0.000000 9.228594 4.107244 ?        ?        ?              ?        0.01 
1 1 1 15  14 23 o 12.94134 4.206143  25.07420       17.41520 18.19747      -88.9  19.21178       21.88488 35.19614       28.75661 12.33180 4.653341 15.28707 5.400117 -2.955266      7.128453 0.01 
1 1 1 15  15 0  o 137.9714 2.038918  2663.173       78.59589 15.05538      -61.4  2564.754       129.8320 2720.104       98.74512 135.1710 3.440650 139.3822 2.535697 -4.211227      4.274088 0.07 
1 1 1 15  15 1  o 144.7535 1.859817  2930.725       75.21595 25.00435      90.8   2927.034       107.3140 2934.290       105.4532 144.5694 2.656863 144.7552 2.607442 -0.1858063     3.722590 0.11 
1 1 1 15  15 2  o 51.41504 1.481703  369.8850       21.26223 62.11678      123.4  388.9044       30.00862 350.7110       30.13042 52.68390 2.042589 50.01654 2.161260 2.667358       2.973754 0.10 
1 1 1 15  15 3  o 85.41544 1.508036  1020.045       35.98809 37.89396      -152.0 1072.198       51.85203 971.5728       49.98879 87.53583 2.120162 83.29752 2.149774 4.238312       3.019374 0.10 
1 1 1 15  15 4  o 76.29833 1.493606  813.9263       31.83919 39.17924      -81.1  788.7644       43.66042 842.5062       46.53141 75.05034 2.084227 77.56097 2.149370 -2.510628      2.993959 0.09 
1 1 1 15  15 5  o 51.78415 2.102626  375.8957       30.35747 60.58924      -105.4 375.8957       30.35747 0.000000       0.000000 51.78415 2.102626 ?        ?        ?              ?        0.09 
1 1 1 15  15 6  o 72.44904 1.536495  733.9932       31.10102 20.23738      -27.3  754.7036       42.58982 710.3312       45.52357 73.40352 2.078814 71.19035 2.291768 2.213165       3.094134 0.04 
1 1 1 15  15 7  o 22.05702 2.523216  69.04205       15.26986 35.16700      91.7   49.37833       18.26416 114.7040       27.83199 18.42332 3.677200 28.34946 3.594587 -9.926140      5.142262 0.02 
1 1 1 15  15 8  o 66.67429 1.578486  621.7946       29.40424 11.51978      53.7   644.4171       39.56731 593.8906       43.94395 67.81201 2.090924 65.06078 2.421741 2.751228       3.199499 0.02 
1 1 1 15  15 9  f 53.63417 2.188644  403.6174       32.72761 61.80474      17.3   481.6314       63.89212 375.8666       38.10645 58.32854 3.943813 51.70067 2.646912 6.627876       4.749716 0.09 
1 1 1 15  15 10 o 70.38620 1.623076  693.3168       31.91811 6.239671      -20.1  708.5150       42.74533 674.1637       47.98586 71.07278 2.155146 69.28046 2.483103 1.792320       3.287925 0.01 
1 1 1 15  15 11 o 25.80966 2.547969  94.44784       18.13388 57.43213      -139.8 87.95606       19.70015 130.4721       46.40718 24.84294 2.892309 29.67558 5.805274 -4.832642      6.485881 0.05 
1 1 1 15  15 12 o 37.43918 2.064480  197.2176       21.51114 66.98285      29.1   200.3296       27.71025 192.4982       34.12417 37.64791 2.651399 36.77046 3.358683 0.8774529      4.279097 0.09 
1 1 1 15  15 13 o 53.40109 1.680445  400.0464       25.04057 24.70095      -5.2   390.2523       31.65171 416.4317       40.93938 52.67102 2.155426 54.30519 2.706826 -1.634174      3.460169 0.05 
1 1 1 15  15 14 o 30.46506 2.286545  131.2841       19.32022 13.57918      -29.0  135.3283       21.06995 109.9235       48.42309 30.90347 2.460618 26.78798 6.530111 4.115484       6.978323 0.02 
1 1 1 15  15 15 o 38.34886 1.871439  207.0885       19.99058 41.15044      -140.9 205.2963       24.84052 210.3827       33.67661 38.09584 2.345215 38.37217 3.169481 -0.2763329     3.942796 0.06 
1 1 1 15  15 16 o 27.11966 2.447309  104.7661       18.34385 15.67604      58.0   115.3898       20.56216 63.34541       40.60125 28.43382 2.617709 20.41982 6.399402 8.013998       6.914098 0.02 
1 1 1 15  15 17 o 33.67802 3.379052  164.3353       31.36542 7.034782      -38.4  185.8540       44.02765 142.1596       44.69468 35.34137 4.565499 30.44524 5.454780 4.896135       7.113255 0.01 
1 1 1 15  15 18 o 23.99125 2.448906  82.56146       16.18484 36.68284      154.9  99.84189       19.62032 45.76223       28.63177 26.33496 2.705045 17.31775 5.365705 9.017208       6.008998 0.04 
1 1 1 15  15 19 o 14.03583 3.718348  29.79928       14.81189 32.48428      -49.0  22.09546       18.22683 44.77956       25.41664 12.57805 4.307733 16.99866 5.011277 -4.420608      6.608287 0.02 
1 1 1 15  15 20 o 15.15849 3.563764  34.90568       14.83713 23.21177      10.5   54.08327       19.87333 10.75497       22.30173 18.82938 3.905853 11.29767 4.566333 7.531706       6.008917 0.01 
1 1 1 15  15 21 f 14.59819 4.529714  32.75170       20.39650 45.39211      141.0  32.75170       20.39650 0.000000       0.000000 14.59819 4.529714 ?        ?        ?              ?        0.03 
1 1 1 15  15 22 o 7.694917 3.480598  -7.052042      16.01802 28.93781      -61.9  9.695648       20.47984 -33.43920      25.70665 10.75597 4.365491 8.079302 3.885198 2.676671       5.843995 0.01 
1 1 1 15  15 23 o 17.79706 3.883130  49.06259       18.76406 13.18059      -101.5 59.52597       24.00247 32.61802       30.09062 19.36059 4.519923 14.96151 5.492602 4.399080       7.113254 0.01 
1 1 1 15  16 0  f 36.01994 1.555245  181.7573       15.61450 77.50005      43.3   177.6794       22.61686 185.4711       21.58382 35.55357 2.289033 36.34208 2.135135 -0.7885094     3.130252 0.09 
1 1 1 15  16 1  o 39.45566 1.559956  218.0217       17.16231 20.30499      18.9   223.0193       24.33392 213.0753       24.20892 39.85743 2.193663 38.95233 2.233861 0.9050980      3.130861 0.03 
1 1 1 15  16 2  o 36.41728 1.765721  185.9377       17.91200 19.18840      -89.0  174.2047       26.64791 195.6081       24.19252 35.15419 2.734655 37.30585 2.332772 -2.151669      3.594463 0.02 
1 1 1 15  16 3  o 76.83000 1.488132  825.3713       31.94355 12.56201      105.1  849.8491       45.21622 800.9827       45.13389 77.89862 2.079420 75.61864 2.138452 2.279984       2.982778 0.03 
1 1 1 15  16 4  o 83.13752 1.546706  966.5768       35.92656 61.09457      76.9   965.4955       50.04816 967.7263       51.60317 83.02128 2.159518 83.11028 2.224341 -0.8899689E-01 3.100195 0.15 
1 1 1 15  16 5  o 85.83478 1.739169  1030.673       41.70767 67.34619      -31.8  1056.671       51.98296 983.6968       69.87662 86.87894 2.141587 83.68720 2.993382 3.191742       3.680588 0.17 
1 1 1 15  16 6  o 93.66333 1.600494  1227.046       41.88268 26.05654      -162.3 1222.020       57.84743 1232.583       60.71896 93.41797 2.216373 93.81050 2.316659 -0.3925323     3.206122 0.07 
1 1 1 15  16 7  o 94.35830 1.828183  1246.014       48.19596 49.43066      18.3   1233.754       58.58566 1271.682       84.77194 93.85129 2.234294 95.09700 3.195153 -1.245712      3.898855 0.14 
1 1 1 15  16 8  o 58.45530 2.089761  479.1989       34.07471 12.37036      120.2  516.5793       65.05657 465.0673       40.00039 60.41801 3.874439 57.53809 2.494197 2.879925       4.607852 0.02 
1 1 1 15  16 9  o 69.34483 1.596341  672.9510       30.92792 87.45147      -140.7 662.3338       40.93162 687.0785       47.21576 68.71459 2.134648 69.94684 2.419706 -1.232246      3.226716 0.19 
1 1 1 15  16 10 o 97.19399 1.666021  1322.712       45.24084 48.88968      15.0   1348.823       62.35824 1293.695       65.73572 98.05042 2.276321 95.96147 2.453862 2.088943       3.347100 0.16 
1 1 1 15  16 11 o 98.90761 1.919119  1371.622       53.03254 17.29746      83.4   1396.710       63.03290 1310.832       98.11836 99.73695 2.262040 96.16131 3.658744 3.575645       4.301539 0.06 
1 1 1 15  16 12 o 52.25698 1.650433  383.0564       24.06624 24.21704      143.0  423.5140       31.56833 326.9141       37.18744 54.88804 2.062225 48.08322 2.780018 6.804825       3.461398 0.05 
1 1 1 15  16 13 o 48.11005 2.147319  325.9681       28.79038 12.66054      -142.7 336.6836       33.81381 297.7253       54.89590 48.82938 2.486764 45.39019 4.383261 3.439182       5.039541 0.02 
1 1 1 15  16 14 o 13.60888 3.588374  27.34297       13.83587 9.691585      46.1   31.19853       15.75024 14.31173       28.95586 14.51700 3.828941 13.15630 5.242277 1.360695       6.491707 0.01 
1 1 1 15  16 15 o 47.01682 1.779460  311.1185       23.33285 3.169029      50.2   334.7733       29.50555 271.6337       38.12054 48.68609 2.174630 43.57552 3.152477 5.110569       3.829768 0.01 
1 1 1 15  16 16 o 40.96140 2.472698  238.5615       28.16628 27.96789      66.0   236.6143       45.42168 239.7780       35.90268 40.18852 4.102790 40.83801 3.171516 -0.6494904     5.185692 0.05 
1 1 1 15  16 17 o 23.23715 2.485529  77.53695       15.88628 11.76303      -1.8   80.59911       18.67247 69.51089       30.23009 23.58596 2.894186 21.15186 5.161650 2.434099       5.917680 0.01 
1 1 1 15  16 18 o 28.21194 2.281169  113.7330       17.82726 26.64937      -117.8 123.2033       20.17372 79.97907       38.08609 29.30985 2.487010 22.27639 5.990250 7.033461       6.486009 0.03 
1 1 1 15  16 19 o 28.50544 2.611659  117.3050       20.56870 17.23567      -102.1 131.7134       24.70944 84.79156       37.11818 30.07708 2.979587 22.81771 5.808364 7.259365       6.528019 0.02 
1 1 1 15  16 20 o 12.36941 4.097396  22.27003       16.49377 8.431788      75.4   28.01559       19.98709 10.00502       29.20232 13.70982 4.509150 12.26358 5.118265 1.446240       6.821222 0.00 
1 1 1 15  16 21 o 23.73963 2.985368  83.08865       19.36397 6.074659      -145.6 94.32107       24.72623 65.27423       31.13918 25.01248 3.645418 19.92367 5.441539 5.088804       6.549765 0.01 
1 1 1 15  16 22 o 16.23808 3.897452  41.06415       17.45666 8.244071      138.0  50.45480       22.49599 26.85066       27.67626 17.78583 4.518771 13.96781 5.241047 3.818016       6.920106 0.01 
1 1 1 15  17 0  o 172.6185 2.086708  4170.773       100.6375 23.80855      -157.6 4292.502       146.5303 4062.085       138.4583 174.9350 2.998056 170.1948 2.911802 4.740219       4.179345 0.14 
1 1 1 15  17 1  o 156.9646 1.966300  3447.926       86.23077 36.01479      83.7   3514.415       124.1289 3385.912       119.8795 158.3248 2.806164 155.4123 2.760888 2.912476       3.936630 0.19 
1 1 1 15  17 2  o 57.21561 1.758388  458.4119       28.07529 20.46658      85.9   448.3022       32.69631 486.7876       54.77767 56.55387 2.072817 58.78050 3.349351 -2.226631      3.938873 0.04 
1 1 1 15  17 3  o 75.66703 1.666110  800.9230       35.22257 60.41671      -26.2  810.2942       56.19062 794.8575       45.20656 75.98286 2.650960 75.31507 2.150570 0.6677856      3.413582 0.14 
1 1 1 15  17 4  o 46.15229 1.623942  298.3211       20.90727 51.57895      131.3  326.3478       29.00872 268.0265       30.15954 48.22871 2.158310 43.66429 2.482449 4.564419       3.289507 0.07 
1 1 1 15  17 5  o 134.0461 1.828478  2514.540       68.47855 50.75269      139.4  2534.636       96.89545 2494.487       96.79124 134.4629 2.579231 133.3904 2.597172 1.072495       3.660291 0.21 
1 1 1 15  17 6  o 21.02859 4.123164  64.49857       23.35816 32.63388      -75.2  96.86100       47.55776 54.20972       26.81539 25.53428 6.613960 19.20391 4.962437 6.330374       8.268630 0.02 
1 1 1 15  17 7  o 158.7088 2.030150  3528.059       90.02023 33.04715      69.2   3567.309       127.2538 3488.742       127.3619 159.3820 2.857726 157.6070 2.892366 1.774948       4.066003 0.17 
1 1 1 15  17 8  o 99.17673 1.870339  1377.612       51.82519 51.14864      -176.7 1450.626       65.06207 1250.867       85.72205 101.7053 2.289673 94.20047 3.262004 7.504837       3.985382 0.17 
1 1 1 15  17 9  o 14.00631 3.504437  28.77624       13.67872 50.24667      -103.7 24.40116       15.92153 41.10699       26.72924 13.09714 3.990952 16.91852 5.174098 -3.821379      6.534446 0.03 
1 1 1 15  17 10 o 26.63546 2.181605  100.2504       16.09268 41.38755      -25.7  107.7926       19.25167 82.75669       29.31990 27.57411 2.527010 23.70102 4.593652 3.873091       5.242845 0.04 
1 1 1 15  17 11 o 51.61448 1.870650  374.1903       26.93122 51.24244      115.0  370.9601       30.51431 385.5725       57.27994 51.34925 2.131591 51.90555 3.980191 -0.5563011     4.515042 0.11 
1 1 1 15  17 12 o 41.04063 1.782840  236.7484       20.39389 32.29954      -51.6  262.0377       25.75041 194.1948       33.40286 43.12360 2.143988 36.87790 3.276009 6.245701       3.915216 0.06 
1 1 1 15  17 13 o 28.32604 2.113637  113.4936       16.60677 28.60876      -37.1  125.9455       19.70402 82.95901       30.85557 29.79909 2.386625 23.53617 4.853582 6.262920       5.408627 0.03 
1 1 1 15  17 14 f 26.63095 2.267695  100.7476       16.71227 14.75460      -160.0 107.4494       19.88608 84.63285       30.83633 27.43317 2.626595 23.70689 4.820021 3.726273       5.489225 0.02 
1 1 1 15  17 15 o 22.50255 4.843194  77.07030       29.54646 26.55911      173.4  0.000000       0.000000 77.07030       29.54646 ?        ?        22.50255 4.843194 ?              ?        0.03 
1 1 1 15  17 16 o 26.38597 3.348926  101.7026       24.13283 15.70576      -12.7  131.6179       39.39605 83.73491       30.53179 29.38155 4.976641 23.36833 4.835939 6.013216       6.939256 0.02 
1 1 1 15  17 17 f 18.25109 2.832993  48.74375       13.97779 26.34990      -165.8 54.23394       16.36278 33.92012       26.88689 19.17341 3.164874 15.29815 5.232153 3.875259       6.114888 0.02 
1 1 1 15  17 18 o 56.78989 2.607659  462.7252       41.26406 12.45320      57.3   462.7252       41.26406 0.000000       0.000000 56.78989 2.607659 ?        ?        ?              ?        0.03 
1 1 1 15  17 19 o 15.40700 4.367603  36.89579       19.65908 25.77943      26.7   36.89579       19.65908 0.000000       0.000000 15.40700 4.367603 ?        ?        ?              ?        0.02 
1 1 1 15  17 20 o 25.80657 2.768145  97.34190       19.64704 21.37250      -126.8 117.0467       25.18200 66.68742       31.40874 28.09115 3.269594 20.12079 5.452481 7.970360       6.357656 0.03 
1 1 1 15  17 21 f 22.49028 3.041091  75.05860       18.61968 18.69554      30.7   91.13184       23.24934 46.31071       31.09295 24.60906 3.478324 16.90772 5.626524 7.701344       6.614871 0.02 
1 1 1 15  17 22 o 6.917411 3.243431  -14.16994      15.80517 10.40693      141.1  -25.87671      19.05785 11.61874       28.28588 6.924044 3.333628 12.12257 5.046626 -5.198527      6.048265 0.00 
1 1 1 15  18 0  o 18.03732 2.463052  46.43285       12.08850 24.26129      -113.4 50.84166       17.42964 42.34644       16.78028 18.72569 3.458886 17.03118 3.637095 1.694506       5.019198 0.02 
1 1 1 15  18 1  o 66.87079 2.037742  626.6637       38.02678 11.98663      -95.5  618.9402       47.82063 639.9471       62.71399 66.39300 2.582923 67.39757 3.340913 -1.004570      4.222936 0.03 
1 1 1 15  18 2  o 43.62230 1.592048  266.5509       19.37074 34.35211      165.2  273.6133       27.14592 259.2240       27.64977 44.14252 2.208095 42.95217 2.312597 1.190350       3.197466 0.05 
1 1 1 15  18 3  o 49.87993 1.563904  348.3808       21.76757 47.41365      -49.2  366.2673       30.68590 330.2637       30.88302 51.09286 2.154486 48.49826 2.285632 2.594604       3.141007 0.08 
1 1 1 15  18 4  o 44.75983 1.811660  280.8786       22.60880 67.58636      28.6   291.0839       28.38237 263.1594       37.39872 45.52477 2.238328 43.16607 3.122109 2.358704       3.841572 0.10 
1 1 1 15  18 5  o 87.29802 2.279533  1068.903       55.55068 76.57355      -156.6 0.000000       0.000000 1068.903       55.55068 ?        ?        87.29802 2.279533 ?              ?        0.23 
1 1 1 15  18 6  o 107.9622 1.686778  1631.554       50.87923 48.79828      158.4  1622.292       70.57298 1641.578       73.41962 107.5535 2.348567 108.1762 2.429235 -0.6226578     3.378898 0.18 
1 1 1 15  18 7  o 19.60567 2.868620  55.17324       15.24830 36.74565      -113.9 58.36385       18.51274 48.44202       26.88932 20.07282 3.423770 18.17243 5.092901 1.900396       6.136761 0.03 
1 1 1 15  18 8  o 9.198749 3.615752  6.946051       13.60259 52.04494      161.0  0.6179439      16.02534 23.25801       25.72903 8.831583 3.744589 13.98739 5.087719 -5.155805      6.317186 0.02 
1 1 1 15  18 9  o 30.11685 2.084948  127.9104       17.43518 59.00919      108.1  144.1098       21.74633 98.75799       29.17259 31.92057 2.457298 26.04069 4.148781 5.879883       4.821898 0.08 
1 1 1 15  18 10 f 40.04086 2.242521  226.0681       24.98687 49.23912      -34.9  226.0681       24.98687 0.000000       0.000000 40.04086 2.242521 ?        ?        ?              ?        0.09 
1 1 1 15  18 11 o 41.89137 1.976702  247.0404       23.07013 22.56712      149.7  265.4857       25.64399 168.7429       52.83427 43.40583 2.121014 33.53460 5.851868 9.871235       6.224393 0.04 
1 1 1 15  18 12 o 26.07624 2.244066  96.45766       16.19014 23.77567      3.2    93.81651       19.22692 102.8944       30.01560 25.62048 2.727934 26.46531 4.199459 -0.8448257     5.007702 0.03 
1 1 1 15  18 13 o 30.44767 2.081644  131.1867       17.60155 15.36402      -116.6 124.4341       21.04284 146.9179       32.11819 29.54864 2.574601 31.82019 3.680521 -2.271557      4.491637 0.02 
1 1 1 15  18 14 o 20.07278 4.416774  60.88795       24.09632 21.55691      117.5  -6.806242      38.88198 103.0985       30.70317 12.65448 5.593016 26.30669 4.327764 -13.65221      7.071872 0.02 
1 1 1 15  18 15 f 54.12104 1.665305  412.7141       25.15090 49.86136      -3.7   418.4412       31.44191 402.5384       41.91039 54.36795 2.073730 53.01807 2.839712 1.349880       3.516294 0.13 
1 1 1 15  18 17 o 16.02768 3.220155  38.45395       13.91879 21.35013      -55.0  54.36611       16.37995 -2.885829      26.40171 19.15000 3.172468 10.55416 4.638906 8.595843       5.619965 0.02 
1 1 1 15  18 18 o 21.99918 3.017025  71.35213       18.05573 32.62588      -8.6   83.16830       20.93876 37.08676       35.65660 23.68500 3.249817 16.06146 5.964288 7.623543       6.792204 0.04 
1 1 1 15  18 19 o 5.402133 2.631113  -21.90629      12.78039 27.01542      157.0  -37.01038      17.18821 -3.229934      19.11303 5.812363 2.874197 8.884212 3.924236 -3.071850      4.864220 0.01 
1 1 1 15  18 20 o 44.02295 2.177211  277.9257       26.69567 18.85119      -118.3 323.1246       35.88450 221.9095       39.94841 47.12849 2.737066 38.33461 3.778994 8.793884       4.666082 0.04 
1 1 1 15  18 21 o 13.47728 4.070903  28.24394       16.61591 8.991832      90.3   42.10933       20.58111 2.289754       28.15831 16.21841 4.421541 11.12516 4.842380 5.093253       6.557337 0.01 
1 1 1 15  19 0  o 9.743390 3.459895  11.51945       11.81780 24.07767      99.0   18.14395       16.33957 4.252946       17.11303 11.87112 4.078202 9.643813 3.961362 2.227304       5.685431 0.01 
1 1 1 15  19 1  o 21.28790 2.287400  64.23746       13.39143 46.59852      -15.5  58.97174       19.21588 69.20957       18.67250 20.17946 3.537196 21.97522 3.129646 -1.795763      4.722970 0.04 
1 1 1 15  19 2  o 73.58478 1.499797  757.5182       30.83411 7.645703      -34.3  779.4008       44.05327 736.5021       43.17210 74.55613 2.117015 72.47135 2.134516 2.084778       3.006312 0.02 
1 1 1 15  19 3  o 98.69578 1.609489  1363.180       44.38102 42.67540      -54.2  1408.562       63.47331 1319.771       62.07842 100.2374 2.266474 97.02304 2.290103 3.214317       3.222030 0.16 
1 1 1 15  19 4  o 73.28717 1.900852  752.7918       38.88842 24.44205      137.0  924.6864       81.14056 701.5331       44.30889 80.89834 3.598953 70.69943 2.246030 10.19891       4.242300 0.07 
1 1 1 15  19 5  o 114.1923 1.703564  1825.857       54.35081 27.77003      129.6  1821.207       75.94768 1830.737       77.81359 113.9193 2.386197 114.2054 2.438698 -0.2861023     3.411918 0.12 
1 1 1 15  19 6  o 54.55721 1.756530  417.3908       26.73943 11.83596      -20.6  475.1383       41.00714 374.6743       35.26882 58.09755 2.532418 51.59098 2.453878 6.506565       3.526281 0.03 
1 1 1 15  19 7  o 38.94163 1.933713  213.1814       20.97279 33.55422      -12.4  222.4824       29.05929 203.0695       30.29958 39.67910 2.636224 37.85633 2.886518 1.822769       3.909176 0.06 
1 1 1 15  19 8  o 24.53399 2.277641  85.31750       15.43394 48.31609      67.7   82.45117       18.89853 91.05765       26.74399 24.01068 2.874206 25.01037 3.958985 -0.9996853     4.892303 0.05 
1 1 1 15  19 9  o 28.46193 2.349910  114.7584       18.52008 25.21086      -157.9 105.0736       19.83063 180.8505       51.80429 27.17377 2.645465 34.91249 5.492170 -7.738712      6.096099 0.03 
1 1 1 15  19 10 o 55.29003 1.864821  429.7511       28.76556 28.86117      -75.1  440.1948       32.38692 390.7287       62.60363 55.91655 2.076699 51.98883 4.349850 3.927723       4.820153 0.08 
1 1 1 15  19 11 o 41.67512 2.221598  245.3508       25.77395 15.70050      -68.2  245.3508       25.77395 0.000000       0.000000 41.67512 2.221598 ?        ?        ?              ?        0.03 
1 1 1 15  19 12 o 20.02691 2.718224  57.84293       14.81707 17.59287      -91.5  59.58993       17.45638 53.34012       28.02520 20.21698 3.196645 18.74071 5.179806 1.476278       6.086783 0.02 
1 1 1 15  19 13 o 42.21915 1.748297  251.2117       20.57761 13.13486      -2.1   281.9387       25.94884 199.1478       33.77737 44.64955 2.085893 37.15324 3.287910 7.496304       3.893752 0.03 
1 1 1 15  19 14 o 34.11106 1.936457  164.7701       18.37919 25.09723      100.3  184.9544       22.25192 121.4401       32.60288 36.07220 2.218658 28.51924 4.218856 7.552961       4.766675 0.04 
1 1 1 15  19 15 o 29.87956 2.072342  127.0248       17.19282 19.84651      131.6  152.0954       20.90780 74.66844       30.21422 32.64006 2.307571 21.85201 5.050187 10.78806       5.552412 0.03 
1 1 1 15  19 16 o 32.99076 1.957409  154.7070       17.96091 21.07235      -43.2  180.4817       22.34312 107.6302       30.19610 35.54248 2.261748 26.64760 4.194329 8.894884       4.765281 0.04 
1 1 1 15  19 17 o 24.41428 2.974092  87.50716       19.86848 24.84259      112.9  125.3731       23.22033 -15.99009      38.38914 29.32304 2.871071 11.56276 5.291198 17.76028       6.019952 0.03 
1 1 1 15  19 18 o 18.02775 3.026838  48.47960       14.70572 12.74053      -28.3  57.84542       20.67812 38.89521       20.91801 19.34718 3.958971 15.70330 4.522749 3.643879       6.010716 0.01 
1 1 1 15  19 20 f 20.92690 3.116966  65.65965       17.66894 12.90801      172.5  60.72910       21.86554 74.93741       29.99394 19.64072 4.116547 21.29281 5.107555 -1.652092      6.559960 0.01 
1 1 1 15  19 21 o 24.25996 2.868001  87.17738       19.06384 16.79203      -7.2   116.1874       24.00037 37.58329       31.38044 27.90450 3.132478 15.47986 5.620493 12.42464       6.434467 0.02 
1 1 1 15  20 0  o 107.9812 1.813306  1632.853       54.70538 35.33885      -10.9  1655.345       92.02079 1620.558       68.03275 108.4392 3.040308 107.4998 2.265164 0.9394760      3.791364 0.16 
1 1 1 15  20 1  o 82.62807 2.755593  960.3982       63.52514 23.20871      -109.0 0.000000       0.000000 960.3982       63.52514 ?        ?        82.62807 2.755593 ?              ?        0.08 
1 1 1 15  20 2  o 93.21115 2.237595  1218.608       58.27204 38.54127      9.2    1183.644       90.04539 1243.801       76.43532 91.52582 3.527939 93.99430 2.914115 -2.468483      4.575852 0.15 
1 1 1 15  20 3  o 19.75326 2.767831  55.91204       14.85666 44.37445      130.8  56.05471       19.33772 55.70654       23.20913 19.61190 3.663882 19.43574 4.379427 0.1761570      5.709940 0.04 
1 1 1 15  20 4  o 32.32636 1.861969  146.9368       16.74552 21.18398      -41.2  128.1772       22.37164 170.8395       25.25272 30.07117 2.691210 34.76203 2.619383 -4.690863      3.755500 0.03 
1 1 1 15  20 5  o 71.37550 1.546640  713.4445       30.84247 1.370953      128.6  741.4519       43.15721 684.2086       44.09353 72.65162 2.128461 69.76241 2.265264 2.889214       3.108338 0.00 
1 1 1 15  20 6  o 31.84672 1.933624  142.8236       17.12365 4.604394      -36.0  158.9056       22.47816 120.5857       26.43257 33.52647 2.415930 29.01021 3.320987 4.516253       4.106784 0.01 
1 1 1 15  20 7  o 54.66822 1.583589  419.2221       24.16185 16.21340      -72.0  421.6718       32.13392 416.0355       36.64972 54.74165 2.104966 54.31044 2.421418 0.4312172      3.208449 0.04 
1 1 1 15  20 8  o 52.55960 2.141278  389.1288       31.37804 38.85749      40.1   386.5273       37.07742 395.6940       58.90029 52.29416 2.545376 52.45085 4.050698 -0.1566925     4.784046 0.10 
1 1 1 15  20 9  o 40.82767 1.772393  234.4762       20.16925 7.781491      -174.2 257.0180       26.15222 201.3882       31.68463 42.67090 2.201081 37.57011 3.044595 5.100784       3.756902 0.02 
1 1 1 15  20 10 o 23.05051 2.777586  76.30996       17.52776 58.27511      -104.7 93.96387       18.96833 -26.85066      45.85277 25.63094 2.688808 12.56297 5.761530 13.06797       6.358060 0.07 
1 1 1 15  20 11 o 20.41926 4.133759  62.32727       22.77279 46.94006      49.1   147.8887       42.65216 28.21076       26.93297 31.37546 5.035975 14.64360 5.220769 16.73186       7.253790 0.05 
1 1 1 15  20 12 o 59.77505 1.611507  502.6938       26.88850 22.09288      164.0  530.8997       35.10546 462.6615       41.82259 61.29638 2.052779 57.00624 2.633009 4.290134       3.338658 0.07 
1 1 1 15  20 13 o 42.70501 1.849253  257.7729       22.01179 12.04084      -172.7 261.0439       25.27427 247.4997       44.79132 42.89884 2.115259 41.00024 3.959379 1.898602       4.488987 0.03 
1 1 1 15  20 14 o 16.55631 3.168926  40.78367       14.12464 30.53177      24.3   38.82823       16.00747 47.66004       30.01787 16.01882 3.657357 17.51228 5.504523 -1.493465      6.608785 0.03 
1 1 1 15  20 15 o 11.84144 3.536693  20.85847       12.59357 44.70525      -104.4 19.40629       14.21254 26.16543       27.16970 11.61307 3.801444 14.05667 5.208843 -2.443600      6.448490 0.03 
1 1 1 15  20 16 o 11.10979 3.608986  17.89814       12.82218 13.96370      21.4   28.88267       14.34818 -25.65846      28.57151 13.73685 3.669113 9.164951 4.317123 4.571899       5.665681 0.01 
1 1 1 15  20 17 o 25.60892 2.399552  94.94540       16.96854 28.47223      -154.1 134.4825       23.98221 55.30972       24.01209 30.30411 2.866619 18.60192 4.636767 11.70219       5.451341 0.04 
1 1 1 15  20 18 o 30.31371 2.127260  132.0973       17.90212 25.90645      -140.4 232.2220       27.72313 60.48479       23.44587 40.03732 2.490706 19.48722 4.409618 20.55011       5.064420 0.05 
1 1 1 15  20 19 o 9.177812 3.666905  7.719495       14.20582 9.547127      40.3   14.92446       16.56393 -12.31960      27.62399 10.83305 4.056704 9.762953 4.475382 1.070101       6.040355 0.00 
1 1 1 15  20 20 o 18.99950 3.405402  55.30195       17.41278 25.54102      52.2   66.22909       21.36878 33.70656       30.04049 20.59829 3.854762 14.83255 5.480616 5.765748       6.700473 0.03 
1 1 1 15  21 0  o 71.02840 1.808699  707.3920       35.86375 19.97689      -111.2 744.5328       43.10926 623.9055       64.63276 72.82011 2.121150 66.35908 3.498473 6.461029       4.091282 0.07 
1 1 1 15  21 1  o 21.61674 5.201999  69.60335       31.03539 30.28666      -71.6  53.62494       45.07305 84.00858       42.79671 19.81407 6.774426 23.64880 6.345776 -3.834736      9.282334 0.03 
1 1 1 15  21 2  o 83.72181 1.527911  981.5627       35.73941 27.76875      22.9   1023.522       51.24583 941.8286       49.86862 85.36388 2.150401 81.87751 2.181922 3.486366       3.063496 0.11 
1 1 1 15  21 3  o 45.75213 1.714247  293.7928       21.87392 63.38753      -138.8 288.9372       28.03104 301.3538       34.97883 45.29974 2.221566 46.17521 2.723445 -0.8754654     3.514613 0.14 
1 1 1 15  21 4  o 46.16159 1.628794  299.0231       20.97378 29.28855      75.7   296.6283       28.32695 301.9292       31.20415 45.88818 2.216021 46.26000 2.422771 -0.3718224     3.283378 0.07 
1 1 1 15  21 5  o 15.71169 3.108784  36.12563       13.16322 16.17614      79.9   24.99681       16.60870 54.92383       21.58585 13.22515 4.084817 19.25312 4.136264 -6.027966      5.813296 0.01 
1 1 1 15  21 6  o 51.79559 1.857590  377.1720       26.83797 27.91630      -78.6  380.3816       30.47864 366.0933       56.62583 51.96928 2.103470 50.42911 4.053150 1.540169       4.566465 0.08 
1 1 1 15  21 7  o 27.98425 2.052843  110.7281       15.93851 7.204891      -118.4 121.1172       20.31648 94.10038       25.70254 29.19001 2.515691 25.41671 3.730433 3.773298       4.499426 0.01 
1 1 1 15  21 8  o 19.73659 2.685704  56.08783       14.42566 19.35179      -16.6  60.61110       18.13396 48.29187       23.80680 20.38869 3.295798 17.91567 4.698909 2.473021       5.739515 0.02 
1 1 1 15  21 9  o 35.90880 2.153697  182.4392       21.50779 13.04055      118.5  187.0424       23.67228 160.6647       51.48551 36.31824 2.345487 32.38814 5.907274 3.930096       6.355879 0.03 
1 1 1 15  21 10 o 29.42608 6.229001  135.7047       49.61259 20.34473      131.4  0.000000       0.000000 135.7047       49.61259 ?        ?        29.42608 6.229001 ?              ?        0.03 
1 1 1 15  21 11 o 24.43306 2.300509  85.27351       15.51927 29.77206      -155.9 97.51460       18.90553 59.98223       27.17466 26.05787 2.632881 19.72453 4.941864 6.333342       5.599472 0.04 
1 1 1 15  21 12 o 45.25658 1.700129  289.0657       21.45861 4.334981      153.2  331.8134       27.32624 220.3004       34.65834 48.39038 2.025684 38.97670 3.211130 9.413681       3.796676 0.01 
1 1 1 15  21 13 o 14.07216 3.419324  29.90079       13.30945 22.26478      -43.8  30.23447       15.02981 28.68839       28.64904 14.11193 3.748886 14.59481 5.359179 -0.4828768     6.540256 0.02 
1 1 1 15  21 14 o 54.37565 1.803740  418.8192       27.36451 8.915808      39.7   421.0489       31.09472 411.1627       57.62107 54.41161 2.049089 52.52204 3.955784 1.889565       4.454997 0.03 
1 1 1 15  21 15 o 26.31389 2.173578  99.41965       15.83739 8.062429      17.8   114.0242       18.98058 65.94758       28.73467 28.09592 2.442235 20.20512 5.092668 7.890797       5.647989 0.01 
1 1 1 15  21 16 o 32.71230 2.124393  153.5361       19.31085 31.17279      -151.3 200.7116       26.71313 101.8982       27.94804 37.19221 2.586886 25.73479 4.018317 11.45741       4.779001 0.06 
1 1 1 15  21 17 o 14.50066 4.571629  33.17614       20.69046 12.05795      33.8   0.000000       0.000000 33.17614       20.69046 ?        ?        14.50066 4.571629 ?              ?        0.01 
1 1 1 15  21 18 o 18.86960 3.175192  53.91393       16.14577 6.514371      21.3   78.92873       19.37576 -2.921872      29.20594 22.94481 3.101853 10.76677 4.797959 12.17804       5.713309 0.01 
1 1 1 15  21 19 o 25.55660 2.654194  96.24595       18.67595 21.70909      -56.5  101.3106       22.93615 86.28115       32.17200 25.91001 3.238974 22.61860 5.199879 3.291409       6.126148 0.03 
1 1 1 15  22 0  o 31.25432 1.914876  137.5896       16.64071 60.39820      -72.0  177.1838       27.85197 115.6094       20.75183 35.32497 2.846114 28.52649 2.633449 6.798475       3.877553 0.10 
1 1 1 15  22 1  o 8.362279 3.249710  6.244820       10.88551 24.20348      87.3   -7.578631      15.95619 18.27958       14.88812 7.783850 3.501544 11.64474 3.893814 -3.860894      5.236659 0.01 
1 1 1 15  22 2  o 49.99761 1.880882  351.4249       26.22687 8.752010      -139.9 368.3050       29.99255 296.5795       54.06240 51.14593 2.103387 45.29715 4.324246 5.848774       4.808673 0.03 
1 1 1 15  22 3  f 6.088343 2.887667  -15.89969      13.19978 22.42878      -16.3  -19.55008      13.86545 19.40276       43.11881 6.004206 2.878423 15.72837 6.352163 -9.724163      6.973901 0.01 
1 1 1 15  22 4  o 21.95246 2.907720  69.36514       17.39577 22.23969      -173.8 80.17750       19.09150 16.48279       42.22165 23.61642 2.958161 15.30462 6.246991 8.311793       6.911990 0.03 
1 1 1 15  22 5  o 10.42347 3.875668  12.19784       15.06535 34.04064      -130.4 12.19784       15.06535 0.000000       0.000000 10.42347 3.875668 ?        ?        ?              ?        0.02 
1 1 1 15  22 6  o 38.98218 1.694393  213.8097       18.40995 40.47662      90.0   230.9742       24.66742 192.2279       27.66000 40.42440 2.192288 36.74897 2.713122 3.675423       3.488145 0.10 
1 1 1 15  22 7  o 68.30064 1.581073  654.9836       30.17085 2.156944      -34.7  743.6851       42.05919 560.9535       43.30409 72.61742 2.075176 62.93381 2.467611 9.683605       3.224199 0.01 
1 1 1 15  22 8  f 83.76811 1.883449  988.0408       44.08019 29.43583      -48.7  1022.961       51.73022 895.4677       84.22670 85.09583 2.177621 78.68842 3.842762 6.407410       4.416882 0.14 
1 1 1 15  22 9  o 49.06266 2.884944  344.5342       39.37118 23.52027      71.5   356.1628       52.23343 329.2357       59.91145 49.45231 3.809867 47.09311 4.612552 2.359207       5.982534 0.07 
1 1 1 15  22 10 o 16.94080 3.007298  42.26987       13.71247 34.34449      -179.2 48.68662       16.26387 26.49408       25.50126 18.11793 3.335835 14.10071 5.073864 4.017223       6.072222 0.03 
1 1 1 15  22 11 o 32.59860 2.132319  151.3220       19.31397 38.94230      -76.4  179.9147       25.55176 113.2108       29.49983 35.39931 2.601716 27.52379 3.949170 7.875521       4.729151 0.08 
1 1 1 15  22 12 o 19.31261 2.747619  54.56337       14.40771 22.81266      48.3   41.23602       16.40034 99.62880       30.15800 16.47223 3.658776 25.50146 4.391208 -9.029230      5.715711 0.03 
1 1 1 15  22 13 o 35.27644 2.030313  177.4184       19.92600 20.25950      53.1   198.1557       21.91625 78.54678       47.85479 37.25613 2.114189 21.36999 6.974269 15.88614       7.287676 0.05 
1 1 1 15  22 14 o 25.31093 2.150785  92.08031       15.06563 34.26847      -123.2 98.86687       17.79933 74.93517       28.29105 26.12015 2.468306 21.65403 4.802163 4.466122       5.399380 0.06 
1 1 1 15  22 15 o 24.14131 2.220645  84.21611       14.81020 22.88239      -177.8 111.1678       18.29749 33.01351       25.21994 27.69483 2.388034 14.64359 5.065125 13.05123       5.599839 0.04 
1 1 1 15  22 16 o 17.98530 5.743589  55.11452       32.56833 7.139332      61.6   0.000000       0.000000 55.11452       32.56833 ?        ?        17.98530 5.743589 ?              ?        0.01 
1 1 1 15  22 17 o 12.58480 4.459080  23.40011       19.61974 21.56859      69.0   0.000000       0.000000 23.40011       19.61974 ?        ?        12.58480 4.459080 ?              ?        0.02 
1 1 1 15  22 18 o 9.343509 3.668468  9.263168       13.98835 16.25710      151.5  17.16074       16.08150 -15.28922      28.35480 11.09715 4.024350 9.584336 4.443546 1.512817       5.995039 0.01 
1 1 1 15  22 19 o 14.42381 3.737935  33.01028       15.18512 13.22355      -115.3 40.21870       17.64822 12.45710       29.80029 15.82642 3.992254 12.15431 5.127582 3.672110       6.498476 0.01 
1 1 1 15  23 0  o 48.00469 1.516518  323.4883       20.31406 63.50613      -16.3  342.9685       29.90537 306.7990       27.68032 49.30562 2.176273 46.63794 2.129947 2.667679       3.045134 0.20 
1 1 1 15  23 1  o 38.34813 1.651560  206.7884       17.65347 27.83721      159.1  210.6306       25.59419 203.3016       24.38149 38.56714 2.386968 37.90333 2.313372 0.6638107      3.324050 0.07 
1 1 1 15  23 2  o 68.98523 1.647374  668.0729       31.75112 32.48181      -161.3 698.7665       51.03046 648.6844       40.55792 70.24843 2.604562 67.82915 2.142859 2.419281       3.372772 0.14 
1 1 1 15  23 3  o 63.99924 1.494164  574.6217       26.71677 16.63080      154.1  617.5914       38.08741 532.9979       37.48620 66.19049 2.062078 61.45084 2.186884 4.739651       3.005766 0.07 
1 1 1 15  23 4  o 31.15261 2.173478  137.5139       18.79870 16.78810      -120.8 134.5218       20.66855 151.8418       45.22884 30.75702 2.424821 31.72779 5.288329 -0.9707642     5.817747 0.03 
1 1 1 15  23 5  o 15.80107 3.555429  37.17644       15.31543 29.77523      35.2   37.10646       16.64028 37.56419       39.16815 15.74782 3.821357 17.01162 6.262948 -1.263801      7.336708 0.03 
1 1 1 15  23 6  o 23.29300 3.024468  78.61444       19.21843 16.79750      -8.7   78.61444       19.21843 0.000000       0.000000 23.29300 3.024468 ?        ?        ?              ?        0.02 
1 1 1 15  23 7  o 17.27827 5.314734  45.24854       28.15087 14.87070      -169.5 36.64753       36.93078 57.17702       43.49166 16.58331 6.085453 19.48348 6.654696 -2.900164      9.017633 0.02 
1 1 1 15  23 8  o 16.77840 3.465598  42.06639       15.70772 23.00519      -146.4 45.92646       16.87544 17.03470       42.97372 17.52052 3.568789 15.06491 6.241525 2.455615       7.189777 0.03 
1 1 1 15  23 9  o 29.20865 2.022987  121.3152       16.40680 31.34695      60.6   131.9796       20.31924 101.3369       27.81124 30.36067 2.415335 26.03584 3.946892 4.324827       4.627288 0.07 
1 1 1 15  23 10 f 27.99370 2.062067  111.7670       16.01457 21.92637      -92.9  123.9294       19.99352 89.99578       26.74976 29.36170 2.459823 24.37521 4.071404 4.986488       4.756791 0.04 
1 1 1 15  23 11 o 21.65562 2.471711  67.95927       14.68727 19.61995      104.1  62.67064       17.08822 82.91304       28.73431 20.58846 3.063946 23.03867 4.624953 -2.450212      5.547789 0.03 
1 1 1 15  23 12 o 41.51318 1.899752  245.1886       21.97562 20.18269      43.1   294.9572       25.08492 80.93393       45.57156 45.50558 1.977769 21.55943 6.783075 23.94616       7.065528 0.06 
1 1 1 15  23 13 o 18.72419 2.945126  52.19983       14.89878 24.25729      -131.7 50.01556       17.62657 57.66463       27.88058 18.05466 3.620481 18.73904 5.161403 -0.6843853     6.304598 0.03 
1 1 1 15  23 14 o 10.13742 3.529774  14.29092       12.25729 9.253520      137.1  9.631124       14.14838 28.31083       24.54122 9.501874 3.701402 13.81511 4.976629 -4.313236      6.202195 0.01 
1 1 1 15  23 15 o 12.17507 4.564631  20.04564       20.98433 21.51746      -2.3   0.000000       0.000000 20.04564       20.98433 ?        ?        12.17507 4.564631 ?              ?        0.02 
1 1 1 15  23 16 o 23.59023 2.240742  80.99733       14.59134 9.376612      146.8  118.7655       20.87415 44.90984       20.40442 28.38380 2.663367 16.60200 4.348177 11.78181       5.099036 0.01 
1 1 1 15  23 17 o 10.36003 4.597461  -1.022464      26.53317 16.32119      9.9    0.000000       0.000000 -1.022464      26.53317 ?        ?        10.36003 4.597461 ?              ?        0.01 
1 1 1 15  23 18 o 6.892531 3.127781  -5.709258      13.06201 22.26667      -164.9 -5.322390      14.73459 -7.128985      28.22663 7.408241 3.345791 10.09818 4.588557 -2.689939      5.678836 0.01 
1 1 1 15  24 0  o 35.96522 1.630028  182.1079       16.33647 8.471508      -20.2  184.9590       24.55957 179.8454       21.87865 36.07154 2.451509 35.62527 2.208987 0.4462700      3.299928 0.02 
1 1 1 15  24 1  o 51.09967 1.500978  366.9128       21.40584 17.48718      -96.7  359.7174       30.58190 373.8242       29.97217 50.43363 2.175484 51.43884 2.089881 -1.005207      3.016676 0.07 
1 1 1 15  24 2  f 51.67109 1.863433  376.4386       26.85718 24.05864      -143.5 391.9890       30.96667 329.2357       53.95201 52.66130 2.108975 47.47431 4.107982 5.186985       4.617715 0.09 
1 1 1 15  24 3  o 42.89246 1.667000  259.1183       19.93883 4.932297      -7.0   264.6872       30.44329 254.9350       26.38556 43.12230 2.538070 42.40670 2.234894 0.7155914      3.381797 0.02 
1 1 1 15  24 4  o 26.74759 1.926402  101.4007       14.29959 25.43898      16.8   94.39550       19.41414 109.7079       21.14144 25.60712 2.756992 27.62101 2.777235 -2.013889      3.913316 0.05 
1 1 1 15  24 5  o 28.88778 1.857252  118.1528       14.91038 5.901726      44.9   131.8434       20.45707 102.6375       21.77775 30.38314 2.430149 26.62964 2.978029 3.753494       3.843733 0.01 
1 1 1 15  24 6  o 13.19627 4.226203  25.38655       17.62362 17.26838      13.2   32.88538       37.66110 23.28406       19.94178 16.06222 6.094510 12.99614 4.503576 3.066078       7.577944 0.02 
1 1 1 15  24 7  o 27.01428 2.023214  103.8855       15.15932 7.763676      46.3   103.1875       19.45986 104.9628       24.17684 26.75001 2.638083 26.74966 3.305204 0.3490448E-03  4.228931 0.02 
1 1 1 15  24 8  o 5.884337 2.741927  -9.676880      11.00963 20.78986      -139.0 -6.794162      12.52433 -19.47914      23.09493 6.724223 3.055861 8.444926 3.947014 -1.720703      4.991714 0.01 
1 1 1 15  24 9  o 9.585671 3.480397  11.54007       12.03282 5.287191      -60.9  4.982443       14.23980 27.91502       22.50197 8.826962 3.618323 13.85147 4.784729 -5.024507      5.998825 0.00 
1 1 1 15  24 10 o 25.05481 2.227677  90.32353       15.43147 18.44336      91.6   95.64570       18.58375 78.50391       27.69435 25.64443 2.631028 22.33493 4.591595 3.309502       5.291980 0.04 
1 1 1 15  24 11 o 23.01040 2.556364  77.21067       16.15750 11.80068      117.3  71.60590       17.54542 108.4912       41.44975 22.00821 2.925854 25.31452 5.959991 -3.306307      6.639436 0.02 
1 1 1 15  24 12 o 17.30575 2.971360  44.93679       13.84936 23.83237      -83.5  50.62909       16.38308 30.68350       25.92442 18.24267 3.337318 14.28898 5.118938 3.953684       6.110747 0.03 
1 1 1 15  24 13 f 21.84829 2.333451  69.61844       14.02358 10.00482      25.8   69.61319       16.87185 69.63018       25.22225 21.62436 2.862865 20.76923 4.478533 0.8551292      5.315379 0.02 
1 1 1 15  24 14 o 15.33693 4.508616  38.35872       20.59795 6.979000      156.4  0.000000       0.000000 38.35872       20.59795 ?        ?        15.33693 4.508616 ?              ?        0.01 
1 1 1 15  24 15 o 7.160414 3.091192  0.1856709      11.28475 5.481623      -162.3 -9.833149      14.16970 17.55963       18.65958 6.781489 3.143080 11.40864 4.298584 -4.627152      5.325109 0.00 
1 1 1 15  24 16 f 7.736776 3.335246  0.7676667      13.10046 21.77365      60.2   -6.088187      14.79820 25.60935       28.16881 7.335815 3.329030 13.39395 5.221246 -6.058137      6.192241 0.01 
1 1 1 15  24 17 o 12.23658 3.855858  23.63809       14.72050 10.74026      -148.7 29.27601       17.01539 6.863533       29.35000 13.44608 4.131237 11.40829 4.954919 2.037796       6.451228 0.01 
1 1 1 15  25 0  o 24.68246 1.408710  85.84980       9.674169 41.64905      -130.3 111.0906       22.16014 79.90671       10.75294 27.73569 2.902649 23.77447 1.628685 3.961227       3.328360 0.09 
1 1 1 15  25 1  o 12.93082 4.009807  24.51546       15.98595 39.41729      83.7   33.98554       17.59866 -20.16664      38.22696 14.99101 4.089351 11.50156 5.269496 3.489447       6.670112 0.04 
1 1 1 15  25 2  o 20.02553 2.244668  57.53417       12.34288 18.23965      166.3  62.39978       18.84662 53.87993       16.33292 20.54023 3.403166 19.12547 3.167382 1.414768       4.649070 0.03 
1 1 1 15  25 3  o 12.30280 3.264055  22.61945       11.40299 31.44127      5.6    32.08213       16.42443 13.81400       15.84377 14.55585 3.942222 10.74753 3.978573 3.808314       5.600907 0.03 
1 1 1 15  25 4  o 72.54623 1.507789  740.8535       30.56091 19.39940      148.6  799.3997       43.96944 686.1373       42.50695 75.06272 2.098661 69.48885 2.192188 5.573875       3.034809 0.12 
1 1 1 15  25 5  o 50.02722 2.221177  356.5177       30.96821 22.34426      -29.9  0.000000       0.000000 356.5177       30.96821 ?        ?        50.02722 2.221177 ?              ?        0.09 
1 1 1 15  25 6  o 19.02598 2.456859  52.55828       12.75527 14.14046      -90.4  56.28878       16.50642 47.02884       20.09603 19.48135 3.139329 17.43464 4.179849 2.046711       5.227478 0.02 
1 1 1 15  25 7  o 37.03378 1.676228  194.3191       17.29875 28.66354      111.9  213.7545       22.69248 167.3560       26.72820 38.69045 2.107220 33.91171 2.847309 4.778744       3.542251 0.09 
1 1 1 15  25 8  o 17.89609 2.683119  47.18169       13.00255 13.99715      80.4   56.22420       15.64370 26.97546       23.38501 19.46213 2.971000 13.67532 4.865905 5.786809       5.701216 0.02 
1 1 1 15  25 9  o 27.96049 1.996700  111.9621       15.49532 33.97048      -61.6  116.6888       18.72151 101.6812       27.61065 28.40289 2.381112 25.73942 3.966684 2.663467       4.626475 0.08 
1 1 1 15  25 10 o 26.62068 2.227900  102.3730       16.41829 19.23251      143.6  89.53391       18.48651 150.3141       35.72250 24.68077 2.726316 31.10210 4.219679 -6.421333      5.023793 0.04 
1 1 1 15  25 11 o 9.510736 3.554988  11.17129       12.70821 5.126390      171.2  19.48747       14.88166 -11.22586      24.42226 11.49331 3.893219 9.182856 4.208932 2.310451       5.733434 0.00 
1 1 1 15  25 12 o 11.25811 3.531590  19.32832       12.36222 27.41426      -70.6  28.76093       14.56559 -4.967793      23.37655 13.49447 3.735966 9.456893 4.247513 4.037573       5.656749 0.02 
1 1 1 15  25 13 o 28.79071 1.853100  119.0833       14.82687 14.84084      91.5   160.2051       19.13573 57.30889       23.45379 33.30235 2.066831 18.60229 4.550752 14.70006       4.998113 0.04 
1 1 1 15  25 14 o 16.97077 2.902939  43.80599       13.26980 6.705732      80.3   49.72911       17.83574 36.46235       19.85965 17.68047 3.728248 14.83303 4.443896 2.847439       5.800694 0.01 
1 1 1 15  25 15 o 11.91819 3.482164  22.36514       12.31924 20.38914      -87.7  31.52948       16.21617 9.857877       18.94431 13.93067 3.972647 10.19518 4.175661 3.735490       5.763512 0.02 
1 1 1 15  25 16 o 11.61715 3.802303  21.10346       14.21916 19.50112      103.6  15.97481       16.24255 37.92704       29.41790 10.75015 4.018889 14.89234 5.436685 -4.142191      6.760844 0.02 
1 1 1 15  26 0  o 29.06790 1.977695  120.2428       15.96576 6.227485      -134.6 122.7166       24.82660 118.4981       20.84875 28.98259 3.114806 28.65376 2.633719 0.3288307      4.079031 0.02 
1 1 1 15  26 1  o 7.235935 2.291332  7.361014       5.192409 28.10594      126.6  35.71177       18.99313 5.070964       5.398047 15.23138 4.284447 6.480582 2.334087 8.750794       4.878980 0.02 
1 1 1 15  26 2  o 6.908788 2.295624  6.483114       5.176301 6.429362      168.0  -15.23620      17.58909 8.542513       5.416149 7.380113 3.447767 7.701348 2.323760 -0.3212352     4.157759 0.00 
1 1 1 15  26 3  o 37.28148 2.073035  198.1935       21.50786 13.01016      -141.4 236.0414       48.40603 188.8835       24.00787 39.30890 4.487873 36.27462 2.382044 3.034286       5.080860 0.04 
1 1 1 15  26 4  o 17.65011 2.575990  45.64321       12.32862 8.116982      -70.0  38.20727       17.40845 53.12521       17.46227 15.70635 3.966741 18.75513 3.459934 -3.048787      5.263666 0.01 
1 1 1 15  26 5  o 28.14363 1.841990  112.8960       14.40405 16.50373      111.6  137.7006       19.86065 85.37060       20.92154 30.92264 2.315643 23.95984 3.205718 6.962801       3.954596 0.04 
1 1 1 15  26 6  o 21.84826 2.181460  68.94410       13.13821 6.164786      -64.5  74.86098       16.93263 59.99304       20.82644 22.56981 2.741404 19.67050 3.927170 2.899315       4.789359 0.01 
1 1 1 15  26 7  o 15.30774 3.168182  35.62996       13.10293 16.12713      -100.7 41.99474       16.34924 24.20083       21.90848 16.46821 3.649390 13.01260 4.700197 3.455607       5.950622 0.02 
1 1 1 15  26 8  f 13.88742 3.392653  29.80972       13.04905 20.67534      174.9  27.91635       13.83112 45.14578       39.36376 13.39614 3.613151 16.71485 6.254878 -3.318711      7.223458 0.03 
1 1 1 15  26 9  o 31.20791 1.835294  139.4228       15.93161 16.35251      72.9   150.2007       19.84302 119.8727       26.72474 32.21952 2.217866 28.06417 3.483122 4.155354       4.129294 0.05 
1 1 1 15  26 10 o 21.02539 2.484730  65.14559       14.31433 13.08147      -50.9  93.19675       18.02812 17.29340       23.54648 25.13248 2.605204 11.96244 4.740009 13.17004       5.408769 0.02 
1 1 1 15  26 11 o 16.53391 4.454374  45.37386       21.03574 13.53930      -92.9  23.20310       27.77366 75.20477       32.21633 13.06495 5.157022 20.60317 5.495624 -7.538223      7.536362 0.02 
1 1 1 15  26 12 o 16.78941 2.990555  43.14506       13.51369 18.68022      95.2   40.24122       14.95903 56.03119       31.51219 15.98563 3.450627 17.59329 5.652889 -1.607660      6.622838 0.03 
1 1 1 15  26 13 o 17.77114 2.855230  48.05363       13.69639 4.162484      4.5    63.19263       18.81591 30.99154       19.97527 20.06491 3.482672 13.70171 4.507883 6.363199       5.696491 0.01 
1 1 1 15  26 14 o 27.63301 2.972418  115.8627       22.58778 12.42093      172.8  115.8627       22.58778 0.000000       0.000000 27.63301 2.972418 ?        ?        ?              ?        0.03 
1 1 1 15  26 15 o 16.17288 3.707700  42.38676       16.39489 8.991508      79.2   54.35063       18.97863 7.201554       32.54686 18.28771 3.837051 11.64851 5.134081 6.639204       6.409504 0.01 
1 1 1 15  27 0  o 36.20892 1.352874  185.0355       13.66216 13.58043      -155.5 182.2184       28.89504 185.8466       15.50476 35.26360 2.960119 36.23550 1.534988 -0.9719086     3.334440 0.05 
1 1 1 15  27 1  o 12.37197 3.532037  23.35985       12.81161 12.00700      -0.4   -0.8465789     36.73035 26.71280       13.67014 12.24536 5.422967 13.18027 3.607697 -0.9349136     6.513375 0.02 
1 1 1 15  27 2  o 10.94778 2.365182  17.85735       7.022731 21.73435      120.0  27.11802       35.14242 17.47215       7.167301 14.60280 5.789280 10.81410 2.431438 3.788695       6.279145 0.03 
1 1 1 15  27 3  o 9.275346 2.243837  12.83002       5.750881 27.36251      -107.7 16.55119       17.22588 12.36325       6.100917 11.22771 4.149899 9.099908 2.374835 2.127804       4.781370 0.03 
1 1 1 15  27 4  o 17.01018 2.645757  42.92936       12.16529 34.19318      63.5   62.30357       17.45627 24.63469       16.96296 20.32912 3.177354 12.70784 4.152601 7.621284       5.228735 0.06 
1 1 1 15  27 5  o 14.10124 3.076137  30.36917       11.77741 9.136040      -130.1 30.98331       15.48765 29.52707       18.13556 14.03437 3.839464 13.69981 4.274517 0.3345528      5.745692 0.01 
1 1 1 15  27 6  o 20.94802 2.277050  63.99559       13.11264 18.03972      -141.0 51.29421       16.42217 86.33803       21.78063 18.29109 3.336409 23.83001 3.364952 -5.538919      4.738621 0.04 
1 1 1 15  27 7  o 7.489426 3.200234  1.159140       11.86394 33.89061      22.5   -1.583272      12.72097 19.47914       32.87885 7.332486 3.221546 13.23735 5.469551 -5.904867      6.347783 0.02 
1 1 1 15  27 8  o 15.28870 3.229495  36.23910       13.36177 10.78670      -103.8 45.48953       17.15443 21.96940       21.30604 16.93175 3.727438 12.35638 4.606169 4.575366       5.925419 0.02 
1 1 1 15  27 9  o 21.13617 2.550679  66.39285       14.75815 2.852736      162.5  73.79158       19.68220 56.89048       22.30543 21.86595 3.326492 18.52147 4.379767 3.344481       5.499810 0.01 
1 1 1 15  27 10 f 18.52922 3.494071  54.05182       17.42521 13.98118      -15.4  100.4131       30.00119 30.44979       21.40600 24.57352 4.536881 13.63330 4.668346 10.94022       6.509742 0.02 
1 1 1 15  27 11 o 27.55943 1.885864  109.8777       14.43332 20.04373      96.3   135.7972       18.49678 69.52504       23.07906 30.47558 2.186906 20.55049 4.162480 9.925089       4.701999 0.05 
1 1 1 15  27 12 o 8.297586 3.244579  7.584769       10.90502 12.80056      167.5  4.986460       13.28955 12.94054       19.07990 8.340102 3.464506 10.54346 4.236958 -2.203361      5.473080 0.01 
1 1 1 15  27 13 o 19.18293 3.125782  57.21994       16.17638 17.28985      -58.9  62.71520       19.53765 45.24126       28.84579 19.73610 3.678538 15.69621 5.417575 4.039890       6.548417 0.03 
1 1 1 15  27 14 o 11.73381 3.820901  22.13368       14.36753 10.72838      94.9   25.66664       17.24699 14.12238       25.97145 12.50355 4.191098 11.45394 4.806782 1.049612       6.377339 0.01 
1 1 1 15  28 0  o 30.52966 1.502292  132.4427       12.77472 5.849918      158.1  101.1770       38.14194 136.3931       13.55776 24.04526 5.754458 30.95775 1.572652 -6.912493      5.965486 0.02 
1 1 1 15  28 1  o 16.54368 1.727692  39.39482       7.868053 17.57697      10.5   56.20201       22.01000 36.93237       8.424741 18.61804 4.315638 15.95466 1.929109 2.663382       4.727175 0.03 
1 1 1 15  28 2  o 21.21287 2.619549  66.64834       15.19569 11.25199      162.0  44.26731       37.80898 70.95998       16.59497 16.26576 6.121000 21.81868 2.785761 -5.552921      6.725110 0.03 
1 1 1 15  28 3  o 13.26300 3.192632  27.27081       11.68734 6.443784      23.4   22.09045       18.67763 30.60449       14.98317 12.20834 4.348164 13.88227 3.767603 -1.673924      5.753378 0.01 
1 1 1 15  28 4  o 13.90573 2.108229  28.44884       7.934198 5.383059      89.1   19.86819       16.94947 30.85672       8.978681 11.63387 4.142275 14.42691 2.305101 -2.793041      4.740457 0.01 
1 1 1 15  28 5  o 33.57638 2.124420  163.4926       19.82680 1.351091      -130.4 187.3861       22.44822 78.73775       42.27895 35.87500 2.250991 20.11283 6.554809 15.76217       6.930547 0.01 
1 1 1 15  28 6  o 33.40617 1.758713  160.1986       16.35685 21.81571      -97.4  180.4110       21.88304 134.6083       24.62274 35.16898 2.238708 29.86385 2.991294 5.305128       3.736262 0.08 
1 1 1 15  28 7  o 26.28453 1.976783  100.2376       14.41040 17.69302      61.4   111.8545       18.59086 82.75179       22.80857 27.51085 2.444128 22.84655 3.699688 4.664299       4.434124 0.05 
1 1 1 15  28 8  o 10.16050 3.364193  15.65369       11.11935 17.32814      71.6   11.09842       13.75232 24.25417       18.89645 9.492699 3.662518 12.37814 4.377032 -2.885445      5.707227 0.02 
1 1 1 15  28 9  o 25.20217 2.024036  92.63746       14.13197 14.34760      -64.3  113.0971       18.37325 62.99919       22.11381 27.63025 2.403980 19.43728 4.195246 8.192972       4.835205 0.04 
1 1 1 15  28 10 o 7.641627 3.273093  1.939307       12.46441 6.408843      175.2  1.295172       16.25851 2.857602       19.41259 8.429967 3.674259 9.236987 4.020592 -0.8070202     5.446589 0.00 
1 1 1 15  28 11 o 17.00145 2.739194  44.27866       12.56924 21.47036      166.4  51.11636       15.94764 33.06583       20.42204 17.95993 3.299758 13.84099 4.558226 4.118943       5.627239 0.04 
1 1 1 15  28 12 o 10.89455 3.582275  18.82891       12.61505 16.16866      -11.8  27.69094       17.21747 8.557405       18.53617 12.82524 4.183164 9.735039 4.071454 3.090198       5.837430 0.02 
1 1 1 15  28 13 o 10.22459 3.748543  15.34894       14.00775 7.435324      -70.6  13.45780       16.74019 19.76560       25.58263 10.18882 4.009253 11.94750 4.867957 -1.758677      6.306435 0.01 
1 1 1 15  29 0  o 24.04702 1.536417  82.68148       10.26842 13.10418      176.8  80.35872       23.28007 83.24254       11.44155 22.42981 3.853737 24.06208 1.713133 -1.632267      4.217358 0.04 
1 1 1 15  29 1  o 16.64112 1.903909  40.33723       8.692811 11.02076      -93.7  42.41488       26.27456 40.08186       9.211559 15.56585 5.171998 16.54001 2.036299 -0.9741602     5.558424 0.02 
1 1 1 15  29 2  o 25.21284 1.515643  90.86222       10.62722 27.85481      31.4   59.76616       20.82286 101.8146       12.35783 19.13575 4.022695 26.63111 1.669291 -7.495358      4.355296 0.09 
1 1 1 15  29 3  o 21.87911 1.641714  68.84078       9.962293 16.85289      146.4  46.27122       20.09661 76.19395       11.47092 16.57087 4.303080 22.95785 1.802818 -6.386978      4.665474 0.05 
1 1 1 15  29 4  o 12.58162 4.816106  24.07127       23.65005 19.67725      -62.8  34.22218       31.22936 10.42134       36.21393 14.27333 5.515917 12.27251 5.412088 2.000818       7.727615 0.03 
1 1 1 15  29 5  o 13.58685 2.250116  27.65240       8.242805 12.40440      154.2  49.04426       17.09054 21.16794       9.409542 17.42144 3.629216 11.62860 2.904879 5.792843       4.648605 0.02 
1 1 1 15  29 6  o 9.745256 2.710572  14.70039       7.647768 1.906252      -84.8  36.48775       15.37011 7.531367       8.816668 14.89949 3.707289 7.829759 2.953768 7.069729       4.740119 0.00 
1 1 1 15  29 7  o 13.37114 3.705202  29.48494       14.31947 21.17873      -14.8  41.86106       23.49041 22.16649       18.06375 15.25648 4.878489 11.82843 4.268505 3.428053       6.482267 0.03 
1 1 1 15  29 8  o 26.47114 1.892778  102.1189       13.90617 24.49074      178.6  106.6460       18.35113 96.01320       21.31191 26.65883 2.492735 24.79273 3.147560 1.866096       4.015079 0.08 
1 1 1 15  29 9  o 19.80874 2.356122  58.83999       12.78442 11.38818      -110.7 78.11659       16.18188 26.82558       20.85386 22.69722 2.598586 12.62980 4.582376 10.06742       5.267904 0.02 
1 1 1 15  29 10 o 15.21660 2.870161  36.21873       11.75478 4.829649      61.7   40.30246       14.87774 29.43442       19.17617 15.70269 3.482470 13.04764 4.419410 2.655052       5.626614 0.01 
1 1 1 15  29 11 o 12.96625 3.594358  28.01065       13.47273 14.93204      25.9   16.82654       18.50070 40.63852       19.65861 10.81614 4.227058 15.10768 4.394464 -4.291536      6.097486 0.02 
1 1 1 15  29 12 f 7.070185 3.141407  -1.547343      12.42639 4.860870      177.9  -21.96178      16.73283 23.55612       18.55528 6.347809 3.072716 11.93963 4.323802 -5.591822      5.304418 0.00 
1 1 1 15  30 0  o 21.26247 1.698512  65.47989       10.00621 4.866277      100.6  47.39871       21.13471 70.70383       11.36010 16.41276 4.483112 22.02099 1.863928 -5.608232      4.855154 0.02 
1 1 1 15  30 1  o 16.49106 1.950120  40.03093       8.811415 21.80950      -69.2  32.33239       19.48716 42.00944       9.878997 13.64011 4.450446 16.80817 2.153068 -3.168058      4.943902 0.05 
1 1 1 15  30 2  o 13.11074 4.028845  29.13736       16.18160 10.79295      61.9   34.48844       18.31781 10.12534       34.52766 14.09623 4.277793 11.77582 5.234070 2.320408       6.759808 0.02 
1 1 1 15  30 3  o 19.74351 1.862832  57.03490       10.15417 2.856154      51.6   18.53574       22.38429 67.00989       11.39394 11.44813 4.593108 21.37934 1.928220 -9.931205      4.981432 0.01 
1 1 1 15  30 4  o 21.83004 2.203838  70.86194       13.25757 12.59231      -125.5 72.47925       18.73275 69.23899       18.76535 21.37423 3.238206 20.80649 3.341175 0.5677414      4.652894 0.04 
1 1 1 15  30 5  o 11.57332 2.933007  21.31501       9.494204 12.02114      101.3  -9.624990      24.30643 26.88549       10.31352 8.833405 4.101835 13.03258 2.906524 -4.199174      5.027219 0.02 
1 1 1 15  30 6  o 5.928536 2.826243  -13.67686      12.97141 9.609628      133.5  -17.76995      21.18600 -11.22240      16.40592 7.630678 3.630421 7.059073 3.308138 0.5716047      4.911592 0.01 
1 1 1 15  30 7  o 15.20474 2.474826  35.41106       10.15195 18.68578      -74.1  14.66053       15.08974 52.56948       13.72163 10.08462 3.850264 18.41211 2.751710 -8.327493      4.732488 0.04 
1 1 1 15  30 8  o 4.820845 2.281825  -8.331889      8.161514 13.69664      -101.1 -15.28594      13.33492 -4.166684      10.32024 5.890731 2.823704 6.092290 2.770745 -0.2015591     3.956050 0.01 
1 1 1 15  30 9  o 11.07148 3.419243  20.17811       11.63762 3.070572      42.0   31.53880       14.77132 1.586139       18.89643 13.57382 3.763909 8.784554 3.890033 4.789266       5.412889 0.00 
1 1 1 15  30 10 o 8.908491 3.498371  10.03423       12.72341 12.19972      44.2   10.60291       14.17314 7.673255       28.87865 9.219455 3.669586 10.72869 4.776620 -1.509235      6.023451 0.01 
1 1 1 15  31 0  o 20.40151 1.859086  61.28820       10.48046 14.59829      -71.8  53.28423       19.52298 64.52866       12.42213 17.40883 4.084683 20.74679 2.175371 -3.337961      4.627837 0.05 
1 1 1 15  31 1  o 13.70175 3.884249  32.70909       15.54849 3.668931      94.5   33.49964       17.54128 29.81073       33.58701 13.67210 4.193469 12.99902 5.461431 0.6730795      6.885667 0.01 
1 1 1 15  31 2  o 20.68311 2.322313  64.69825       13.18830 6.264270      -46.8  39.34849       18.44004 91.24252       18.86950 14.77588 4.243565 24.16012 2.850241 -9.384238      5.111919 0.02 
1 1 1 15  31 3  o 13.77147 2.532704  29.49446       9.385871 3.334963      58.1   20.41831       16.80195 33.61142       11.31612 11.12884 4.101136 14.51348 2.892296 -3.384634      5.018435 0.01 
1 1 1 15  31 4  o 9.320416 3.124977  13.64211       9.588452 5.424112      147.2  -39.47391      23.67116 24.06814       10.48736 6.860018 3.388707 12.12249 3.088244 -5.262474      4.584822 0.01 
1 1 1 15  31 5  o 10.75956 3.071089  18.90841       9.686828 14.20540      54.6   7.776380       20.91939 21.94684       10.92915 9.689299 4.195859 11.50104 3.255235 -1.811743      5.310536 0.02 
1 1 1 15  31 6  o 9.632556 3.236884  14.75634       10.28701 6.577063      -81.0  24.11976       23.57556 12.55435       11.43280 11.92115 4.736728 9.195524 3.383970 2.725622       5.821326 0.01 
1 1 1 15  31 7  o 10.35765 3.826762  17.14008       14.64510 25.79232      -108.9 19.93748       24.51260 15.58728       18.26289 11.39637 4.717072 10.36417 4.152001 1.032194       6.284098 0.03 
1 1 1 15  31 8  o 12.92961 2.813796  26.79678       9.875170 26.64476      91.0   16.50022       15.15921 34.38743       13.01577 10.26494 3.872978 14.36542 3.310892 -4.100478      5.095289 0.04 
1 1 1 15  31 9  o 18.29398 2.573009  51.87291       12.78813 11.02355      5.9    23.30703       16.71613 92.18219       19.85704 11.59799 4.115283 24.04674 3.022202 -12.44875      5.105806 0.03 
1 1 1 15  32 0  f 17.56927 2.299949  47.44223       11.01890 11.31324      -52.8  35.31282       18.19367 54.46872       13.84745 13.62197 4.285892 18.48852 2.765587 -4.866549      5.100719 0.03 
1 1 1 15  32 1  o 6.630916 2.803483  2.646526       8.939789 13.78014      153.7  -5.266020      15.77632 6.388968       10.84988 7.272225 3.351314 7.757831 3.166689 -0.4856052     4.610773 0.01 
1 1 1 15  32 2  o 6.005417 2.674096  -1.290645      9.054050 13.27961      22.8   -9.693494      16.34406 2.429700       10.87522 7.001715 3.287814 7.088078 3.047014 -0.8636284E-01 4.482635 0.01 
1 1 1 15  32 3  o 13.16715 2.968577  28.47939       10.65899 9.032539      -155.4 3.114753       24.83094 34.20901       11.80163 9.535066 4.321198 14.42692 3.024733 -4.891858      5.274633 0.02 
1 1 1 15  32 4  o 6.705768 2.802846  3.244997       8.776638 8.266923      57.1   -16.25541      15.96885 11.68497       10.50564 6.401876 3.074302 8.806405 3.243325 -2.404529      4.468836 0.01 
1 1 1 15  32 5  o 10.49722 3.101282  18.39607       9.725624 10.62461      4.0    3.854112       16.27995 26.46588       12.12756 8.365538 3.660786 12.39377 3.400322 -4.028233      4.996353 0.02 
1 1 1 15  32 6  o 12.59996 2.847277  25.86814       9.786445 8.691696      -158.3 20.64102       16.61158 28.64676       12.11140 10.92530 4.068263 12.95937 3.327953 -2.034067      5.256047 0.02 
1 1 1 15  32 7  o 8.622240 4.076218  -11.25589      25.89779 8.285699      136.4  0.000000       0.000000 -11.25589      25.89779 ?        ?        8.622240 4.076218 ?              ?        0.01 
1 1 1 15  33 0  o 9.872048 3.118218  16.59400       9.621701 12.90076      108.9  7.792719       18.07891 20.07202       11.36491 8.916636 3.880603 10.67510 3.391054 -1.758460      5.153477 0.02 
1 1 1 15  33 1  o 24.51883 1.911629  90.32983       12.99184 2.801847      30.5   62.58153       28.36214 97.69831       14.61537 16.21399 5.373082 25.34044 2.082722 -9.126450      5.762616 0.01 
1 1 1 15  33 2  o 12.92640 4.308457  33.41896       18.23016 6.962237      -125.3 33.41896       18.23016 0.000000       0.000000 12.92640 4.308457 ?        ?        ?              ?        0.02 
1 1 1 15  33 3  o 3.612847 1.818315  -23.71668      8.333366 4.846266      65.5   -21.00215      15.34830 -24.85142      9.923455 5.852925 2.857839 4.091017 2.048480 1.761908       3.516179 0.00 
1 1 1 15  33 4  o 9.409310 3.120076  14.75448       9.563212 3.426360      98.7   -5.432454      16.85133 24.34449       11.61472 7.380446 3.423082 11.77928 3.363064 -4.398831      4.798717 0.01 
1 1 1 15  34 0  o 14.31627 3.010090  35.18472       11.65719 6.570962      -160.1 -4.207113      28.43416 43.14319       12.78063 8.847752 4.208434 15.92140 2.982738 -7.073650      5.158259 0.02 
1 1 1 15  34 1  o 12.28392 3.033184  26.11735       10.34697 8.012506      115.2  0.7615733      18.21964 38.18778       12.57080 8.028319 3.662911 14.85386 3.128096 -6.825541      4.816835 0.02 
1 1 1 16  0  0  f 73.80453 1.975826  762.8312       40.67602 153.2419      0.0    762.8312       40.67602 762.8312       40.67602 73.80453 1.975826 73.80453 1.975826 0.000000       0.000000 0.30 
1 1 1 16  0  1  o 43.16206 2.060547  262.1230       24.71864 135.3237      0.0    262.1230       24.71864 262.1230       24.71864 43.16206 2.060547 43.16206 2.060547 0.000000       0.000000 0.16 
1 1 1 16  0  2  o 47.97199 2.041718  323.3507       27.25189 23.76681      180.0  323.3507       27.25189 323.3507       27.25189 47.97199 2.041718 47.97199 2.041718 0.000000       0.000000 0.03 
1 1 1 16  0  3  o 15.14313 5.276589  41.93745       20.17508 106.6865      180.0  41.93745       20.17508 41.93745       20.17508 15.14313 5.276589 15.14313 5.276589 0.000000       0.000000 0.04 
1 1 1 16  0  4  o 85.02341 2.109689  1012.159       50.04528 31.38597      0.0    1012.159       50.04528 1012.159       50.04528 85.02341 2.109689 85.02341 2.109689 0.000000       0.000000 0.07 
1 1 1 16  0  5  o 152.9723 2.743681  3274.601       117.1769 4.454664      0.0    3274.601       117.1769 3274.601       117.1769 152.9723 2.743681 152.9723 2.743681 0.000000       0.000000 0.02 
1 1 1 16  0  6  o 17.50389 5.712664  54.63709       24.73940 7.683009      0.0    54.63709       24.73940 54.63709       24.73940 17.50389 5.712664 17.50389 5.712664 0.000000       0.000000 0.00 
1 1 1 16  0  7  o 170.5042 2.977509  4068.821       141.7426 34.92916      180.0  4068.821       141.7426 4068.821       141.7426 170.5042 2.977509 170.5042 2.977509 0.000000       0.000000 0.13 
1 1 1 16  0  8  o 40.11528 2.671555  227.9608       29.63296 120.0112      0.0    227.9608       29.63296 227.9608       29.63296 40.11528 2.671555 40.11528 2.671555 0.000000       0.000000 0.10 
1 1 1 16  0  9  o 63.67910 2.298928  569.0455       40.77983 29.09188      180.0  569.0455       40.77983 569.0455       40.77983 63.67910 2.298928 63.67910 2.298928 0.000000       0.000000 0.04 
1 1 1 16  0  10 o 123.9236 2.558664  2149.943       88.50341 114.3532      180.0  2149.943       88.50341 2149.943       88.50341 123.9236 2.558664 123.9236 2.558664 0.000000       0.000000 0.27 
1 1 1 16  0  11 o 96.39145 2.403938  1301.498       64.64902 91.84034      0.0    1301.498       64.64902 1301.498       64.64902 96.39145 2.403938 96.39145 2.403938 0.000000       0.000000 0.17 
1 1 1 16  0  12 o 147.5636 2.806514  3049.168       115.6120 57.24311      0.0    3049.168       115.6120 3049.168       115.6120 147.5636 2.806514 147.5636 2.806514 0.000000       0.000000 0.16 
1 1 1 16  0  13 o 151.5607 3.973211  3225.517       167.9825 91.03232      180.0  3225.517       167.9825 3225.517       167.9825 151.5607 3.973211 151.5607 3.973211 0.000000       0.000000 0.27 
1 1 1 16  0  14 o 29.76373 3.934114  130.5181       31.12465 63.95415      180.0  130.5181       31.12465 130.5181       31.12465 29.76373 3.934114 29.76373 3.934114 0.000000       0.000000 0.04 
1 1 1 16  0  15 o 51.53483 2.767050  375.1031       39.57677 39.22126      180.0  375.1031       39.57677 375.1031       39.57677 51.53483 2.767050 51.53483 2.767050 0.000000       0.000000 0.05 
1 1 1 16  0  16 o 10.46282 6.033872  19.49170       28.40097 3.751910      0.0    19.49170       28.40097 19.49170       28.40097 10.46282 6.033872 10.46282 6.033872 0.000000       0.000000 0.00 
1 1 1 16  0  17 o 15.16296 7.891939  48.29682       43.50363 56.40240      0.0    48.29682       43.50363 48.29682       43.50363 15.16296 7.891939 15.16296 7.891939 0.000000       0.000000 0.02 
1 1 1 16  0  18 o 31.90788 3.746711  149.1012       32.19561 48.59513      180.0  149.1012       32.19561 149.1012       32.19561 31.90788 3.746711 31.90788 3.746711 0.000000       0.000000 0.04 
1 1 1 16  0  19 o 25.56166 4.376187  99.99947       28.50602 33.57208      0.0    99.99947       28.50602 99.99947       28.50602 25.56166 4.376187 25.56166 4.376187 0.000000       0.000000 0.03 
1 1 1 16  0  20 o 29.18678 3.556396  125.4940       27.85302 1.513037      180.0  125.4940       27.85302 125.4940       27.85302 29.18678 3.556396 29.18678 3.556396 0.000000       0.000000 0.00 
1 1 1 16  0  21 o 36.67045 2.716737  192.4064       27.47482 65.74663      180.0  192.4064       27.47482 192.4064       27.47482 36.67045 2.716737 36.67045 2.716737 0.000000       0.000000 0.07 
1 1 1 16  0  22 o 10.95652 6.310187  23.12671       30.99958 51.81987      0.0    23.12671       30.99958 23.12671       30.99958 10.95652 6.310187 10.95652 6.310187 0.000000       0.000000 0.02 
1 1 1 16  0  23 o 38.80571 2.417351  214.6179       25.97297 2.509887      0.0    214.6179       25.97297 214.6179       25.97297 38.80571 2.417351 38.80571 2.417351 0.000000       0.000000 0.00 
1 1 1 16  0  24 o 35.86537 2.474757  184.0303       24.52238 40.47192      180.0  184.0303       24.52238 184.0303       24.52238 35.86537 2.474757 35.86537 2.474757 0.000000       0.000000 0.04 
1 1 1 16  1  0  o 170.9932 2.052480  4087.570       98.05472 106.9639      58.9   4117.797       139.4523 4058.011       137.9014 171.5591 2.909383 170.3102 2.898125 1.248993       4.106536 0.45 
1 1 1 16  1  1  o 64.66823 1.389794  584.4113       25.11031 54.28394      158.7  619.0966       35.81469 550.8768       35.21558 66.52066 1.929091 62.74095 2.011567 3.779709       2.787077 0.09 
1 1 1 16  1  2  o 123.6100 1.929268  2135.961       66.62801 23.08469      -56.4  2158.150       82.71528 2094.963       112.4368 124.2273 2.383185 122.2915 3.293800 1.935844       4.065549 0.08 
1 1 1 16  1  3  o 83.87411 1.464693  983.1399       34.32302 84.18212      37.2   982.7364       48.45437 983.5463       48.62624 83.83975 2.068579 83.87407 2.075067 -0.3431702E-01 2.930004 0.18 
1 1 1 16  1  4  o 91.55700 1.728484  1171.713       44.21481 27.48628      173.3  1161.874       73.83405 1177.214       55.20858 91.07649 2.905330 91.75666 2.153566 -0.6801682     3.616460 0.06 
1 1 1 16  1  5  o 82.03666 1.496177  940.5806       34.29270 89.80619      33.3   932.1468       48.00061 949.3728       49.00954 81.62255 2.106633 82.37227 2.131345 -0.7497177     2.996754 0.18 
1 1 1 16  1  6  o 45.99145 2.256737  296.5135       28.90952 36.44304      143.6  341.2670       47.30960 269.8434       36.52147 49.24310 3.460726 43.80666 3.002138 5.436443       4.581426 0.04 
1 1 1 16  1  7  o 132.7405 1.811440  2463.208       67.17975 89.97523      -168.5 2431.323       93.87859 2496.672       96.17609 131.8321 2.548794 133.5899 2.576812 -1.757858      3.624404 0.25 
1 1 1 16  1  8  o 92.58246 1.598423  1198.107       41.34577 92.41198      -110.8 1167.174       57.30357 1231.697       59.71442 91.35316 2.245160 93.84270 2.277550 -2.489540      3.198121 0.17 
1 1 1 16  1  9  o 46.95142 2.064619  308.8671       27.01695 41.97999      82.2   283.5843       31.29203 382.8989       53.54638 44.95182 2.501450 52.13628 3.700073 -7.184464      4.466295 0.04 
1 1 1 16  1  10 o 59.58165 2.009793  497.0215       33.40815 31.66662      -124.1 493.8536       61.75107 498.3324       39.72366 59.22716 3.751022 59.63285 2.389091 -0.4056931     4.447238 0.04 
1 1 1 16  1  11 o 21.83401 3.147343  68.15836       18.64570 79.75472      13.3   65.49821       26.02050 70.96597       26.73189 21.18860 4.532542 22.07835 4.486794 -0.8897476     6.377716 0.03 
1 1 1 16  1  12 o 62.91852 1.974141  554.2856       34.66010 46.92122      134.3  526.7355       42.42459 609.5826       60.10451 61.29169 2.482589 65.85836 3.276812 -4.566666      4.111051 0.06 
1 1 1 16  1  13 o 196.5591 2.382269  5409.414       130.8262 82.20811      -142.4 5401.445       184.6867 5417.439       185.3475 196.1925 3.369321 196.4809 3.376413 -0.2883911     4.769957 0.31 
1 1 1 16  1  14 o 75.03847 1.972253  788.6622       41.31244 15.48519      31.2   800.9366       69.11386 781.8384       51.53191 75.44566 3.286725 74.65663 2.473986 0.7890320      4.113778 0.02 
1 1 1 16  1  15 o 80.28337 1.732342  902.1315       38.85707 27.29483      13.7   898.9293       54.86270 905.3547       55.04213 80.02560 2.456699 80.31149 2.455938 -0.2858810     3.473759 0.05 
1 1 1 16  1  16 o 67.85729 2.102018  646.0830       39.80335 37.82167      32.4   584.3743       70.00604 675.5612       48.38521 64.17606 3.923121 69.32663 2.502157 -5.150566      4.653136 0.07 
1 1 1 16  1  17 o 57.81000 1.857835  468.8702       29.96792 11.47704      -99.6  471.0828       42.50053 466.6823       42.26256 57.82100 2.637810 57.55019 2.635436 0.2708015      3.728748 0.02 
1 1 1 16  1  18 o 71.20435 2.070054  712.4493       41.13748 8.046209      -74.4  730.5225       49.94470 674.3221       72.54221 72.00945 2.486228 68.79580 3.788770 3.213654       4.531678 0.02 
1 1 1 16  1  19 o 59.44505 1.764995  496.3745       29.28119 12.93980      55.4   506.3681       41.42132 486.3919       41.39840 59.88112 2.481219 58.67311 2.531375 1.208008       3.544617 0.02 
1 1 1 16  1  20 f 13.62540 4.139891  26.99626       17.14878 29.35545      57.7   16.05552       23.79729 38.81516       24.73390 12.52057 4.821259 16.23421 4.979581 -3.713632      6.931144 0.01 
1 1 1 16  1  21 o 31.13246 2.419913  137.9316       20.88345 11.42641      -175.2 140.9280       24.95529 130.9304       38.14637 31.35242 2.881112 29.56149 4.781847 1.790924       5.582729 0.01 
1 1 1 16  1  23 o 13.79009 3.781805  28.60782       15.00503 11.69778      -62.6  -0.4592876     26.34686 42.56177       18.25478 10.85861 4.705493 16.74678 3.963554 -5.888172      6.152351 0.00 
1 1 1 16  1  24 o 9.571464 3.947395  5.216016       17.08183 4.365650      -140.2 0.000000       0.000000 5.216016       17.08183 ?        ?        9.571464 3.947395 ?              ?        0.00 
1 1 1 16  1  25 o 7.460805 3.425597  -10.52233      16.27349 21.23165      -131.4 -1.946005      22.69802 -19.59373      23.34396 9.907242 4.329293 8.505060 3.972861 1.402182       5.875917 0.00 
1 1 1 16  2  0  o 164.0891 2.303037  3764.957       105.5824 128.1646      -46.9  4127.984       139.3206 3275.170       161.8263 171.7692 2.903080 152.9183 3.787727 18.85089       4.772290 0.50 
1 1 1 16  2  1  o 132.8712 1.747926  2467.702       64.88802 63.40350      -146.9 2456.101       91.20827 2479.592       92.33310 132.5208 2.463424 133.1519 2.481985 -0.6310883     3.496957 0.22 
1 1 1 16  2  2  o 48.69103 1.435364  331.6091       19.50507 5.636641      8.2    340.4538       27.52635 322.6895       27.64269 49.30778 2.002288 47.99810 2.066159 1.309685       2.877181 0.01 
1 1 1 16  2  3  o 158.3271 1.963665  3504.415       86.86275 96.70288      79.3   3486.773       122.1833 3522.442       123.5125 157.8698 2.770141 158.6739 2.786086 -0.8040771     3.928862 0.37 
1 1 1 16  2  4  o 139.2036 1.822719  2708.765       70.88934 76.65263      -114.5 2650.894       98.44678 2771.086       102.1617 137.6640 2.559589 140.7475 2.597986 -3.083466      3.647057 0.26 
1 1 1 16  2  5  o 39.97111 2.349303  224.2126       26.12023 41.12947      130.1  0.000000       0.000000 224.2126       26.12023 ?        ?        39.97111 2.349303 ?              ?        0.04 
1 1 1 16  2  6  o 106.1749 1.631394  1575.694       48.39401 73.31158      100.9  1588.741       68.27196 1562.519       68.60821 106.5840 2.292660 105.6992 2.323238 0.8848114      3.264004 0.18 
1 1 1 16  2  7  o 60.30670 1.551501  508.6639       26.11966 37.98456      -102.2 516.1364       36.65766 500.9578       37.22646 60.71432 2.164503 59.80936 2.231692 0.9049683      3.108942 0.05 
1 1 1 16  2  8  o 144.5753 1.904590  2922.392       76.93190 26.74429      -164.0 2961.395       109.6535 2884.582       107.9624 145.4746 2.697893 143.5761 2.691408 1.898499       3.810814 0.08 
1 1 1 16  2  9  o 105.9564 1.954008  1569.822       57.84479 35.47329      -33.7  1581.152       70.04955 1545.536       102.5603 106.3148 2.358309 104.9648 3.502139 1.350044       4.222156 0.08 
1 1 1 16  2  10 o 76.01399 2.508371  809.4531       53.19870 64.92829      53.6   726.8394       72.40821 906.3531       78.41946 71.91261 3.615491 80.33718 3.502201 -8.424568      5.033606 0.10 
1 1 1 16  2  11 o 155.8814 2.327200  3400.071       101.3535 25.17724      -156.3 3399.494       124.4029 3401.211       174.7911 155.8027 2.857884 155.6005 4.024039 0.2021942      4.935625 0.07 
1 1 1 16  2  12 o 67.27720 1.730647  633.3582       32.50322 29.90238      -140.3 652.4720       45.66568 613.7324       46.27335 68.23312 2.399165 66.16392 2.507758 2.069206       3.470569 0.04 
1 1 1 16  2  13 o 115.6527 1.817980  1871.006       58.74294 69.89052      97.1   1881.063       82.73640 1860.783       83.41791 115.8873 2.555348 115.2567 2.590493 0.6306152      3.638744 0.16 
1 1 1 16  2  14 o 147.3851 2.007066  3040.748       82.64677 33.05964      -17.1  3010.030       115.4907 3072.991       118.3211 146.4919 2.821776 148.0076 2.861326 -1.515701      4.018657 0.10 
1 1 1 16  2  15 o 54.15387 2.266606  411.7653       34.21804 46.59446      -23.5  389.9648       62.86822 420.9421       40.78907 52.34087 4.338048 54.70073 2.677077 -2.359856      5.097589 0.06 
1 1 1 16  2  16 o 60.66413 2.059536  516.4205       34.85635 33.12735      76.5   502.8293       56.62748 524.7114       44.22792 59.62479 3.413565 61.06895 2.598117 -1.444160      4.289830 0.05 
1 1 1 16  2  17 o 108.1249 1.820075  1638.399       54.98269 65.60607      -125.3 1626.958       77.06061 1650.263       78.47317 107.5781 2.563881 108.3381 2.592561 -0.7600555     3.646211 0.20 
1 1 1 16  2  18 o 22.44368 3.289598  72.73124       20.01542 49.66809      94.0   67.22577       27.82925 78.63090       28.80828 21.24150 4.802398 23.04149 4.635766 -1.799994      6.674829 0.03 
1 1 1 16  2  19 o 40.88950 2.098909  235.7363       23.89794 7.426033      -98.6  247.1748       32.69151 222.6086       35.02234 41.72005 2.821246 39.48839 3.201869 2.231659       4.267481 0.01 
1 1 1 16  2  20 o 16.14813 4.386772  39.00387       20.30095 40.13646      -164.7 77.56703       24.39134 -47.93397      36.62299 22.93140 3.949610 9.784154 4.687213 13.14725       6.129387 0.02 
1 1 1 16  2  21 o 31.43307 2.080036  139.9475       18.16432 60.79326      30.0   141.7244       24.90254 137.9273       26.55329 31.44142 2.866338 30.94303 3.113750 0.4983883      4.232178 0.06 
1 1 1 16  2  22 o 35.78130 1.878088  181.0283       18.70939 53.30340      -133.6 197.5727       26.25113 163.9491       26.67204 37.20387 2.540759 33.77846 2.852865 3.425411       3.820248 0.06 
1 1 1 16  2  23 f 39.03305 1.917976  215.7216       20.85233 32.87514      155.1  216.1803       34.70300 215.4624       26.08695 38.59987 3.247986 38.85844 2.414786 -0.2585640     4.047296 0.04 
1 1 1 16  2  24 o 17.77842 3.193479  46.90524       15.27939 38.39999      47.6   29.29510       25.85794 56.35264       18.93952 14.47639 5.120085 19.38374 3.630586 -4.907345      6.276657 0.02 
1 1 1 16  2  25 f 8.498702 3.718071  -2.236419      16.78362 27.36884      -65.5  -16.74824      23.51492 12.83332       23.96267 8.757895 4.055581 11.87002 4.755737 -3.112125      6.250182 0.01 
1 1 1 16  3  0  o 156.8176 2.236237  3438.559       97.97684 22.95030      -62.4  3452.419       119.9396 3410.760       169.8624 157.0971 2.732648 156.0340 3.896433 1.063095       4.759155 0.10 
1 1 1 16  3  1  o 27.70866 1.687986  107.7099       13.00559 27.23242      138.3  104.0647       17.35424 112.3800       19.64303 27.18230 2.306885 28.23442 2.516455 -1.052122      3.413835 0.02 
1 1 1 16  3  2  o 67.18671 1.403281  630.8321       26.34139 29.98138      62.7   616.4442       36.47196 646.5208       38.08509 66.37468 1.968912 67.97387 2.007606 -1.599190      2.811955 0.05 
1 1 1 16  3  3  o 93.47559 1.512978  1221.163       39.51315 69.29444      -105.2 1230.373       55.73231 1211.854       56.02893 93.80677 2.126484 93.09705 2.154099 0.7097168      3.026892 0.17 
1 1 1 16  3  4  o 72.76021 1.735515  740.0084       35.28037 25.15076      3.0    724.9297       64.21367 746.5281       42.22436 71.89073 3.205066 73.04119 2.071205 -1.150459      3.816063 0.05 
1 1 1 16  3  5  o 237.5572 3.082019  7899.158       204.5570 77.57005      -103.3 7841.311       349.0219 7929.424       252.4620 236.2301 5.288185 237.8893 3.798484 -1.659210      6.511020 0.42 
1 1 1 16  3  6  o 304.1852 3.316389  12956.64       281.8476 41.14429      -88.0  12852.56       395.1235 13064.46       402.1549 302.6059 4.673526 305.0763 4.718174 -2.470428      6.641010 0.28 
1 1 1 16  3  7  f 228.1042 2.997977  7283.312       191.0612 130.2642      64.3   7535.755       338.0645 7164.837       231.5949 231.5457 5.225792 226.1279 3.665759 5.417770       6.383314 0.54 
1 1 1 16  3  8  o 20.18152 2.916470  58.18581       15.96819 67.99770      168.9  65.82795       22.04789 49.75484       23.15785 21.34855 3.837535 18.46281 4.525173 2.885744       5.933284 0.03 
1 1 1 16  3  9  o 115.8845 1.731795  1877.436       56.07028 19.27422      37.3   1881.841       78.77225 1872.911       79.82900 115.9772 2.431027 115.6989 2.469565 0.2782745      3.465349 0.05 
1 1 1 16  3  10 o 163.5898 2.387726  3744.483       109.1319 40.96237      -130.1 3768.091       134.5697 3699.128       186.5217 164.0372 2.936257 162.2876 4.117030 1.749634       5.056831 0.13 
1 1 1 16  3  11 o 26.65688 3.187260  100.9853       23.26776 36.01365      1.1    94.49182       26.67132 121.6683       47.60057 25.67133 3.836136 28.81428 6.102966 -3.142954      7.208477 0.02 
1 1 1 16  3  12 o 110.4201 1.772285  1705.135       54.67548 43.00642      -168.1 1693.059       76.40628 1717.808       78.27312 109.9694 2.486831 110.7661 2.529269 -0.7966766     3.547045 0.09 
1 1 1 16  3  13 o 95.27171 1.728145  1269.559       45.99968 20.85378      144.0  1275.794       64.25188 1263.002       65.88564 95.41853 2.412074 94.92956 2.486294 0.4889755      3.464067 0.04 
1 1 1 16  3  14 o 52.40024 2.306297  385.3860       33.68172 43.79856      -107.6 390.1558       60.75724 383.2698       40.46954 52.44516 4.181094 52.19961 2.784999 0.2455482      5.023720 0.05 
1 1 1 16  3  15 o 26.36998 2.917161  98.86765       21.13326 17.62458      -129.5 109.0582       28.75800 86.90348       31.16023 27.54756 3.840781 24.35525 4.749947 3.192318       6.108486 0.01 
1 1 1 16  3  16 o 34.96397 2.339794  172.2934       22.72491 16.40459      82.6   178.3831       31.18043 165.3937       33.18933 35.44933 3.182024 34.05755 3.539549 1.391785       4.759589 0.02 
1 1 1 16  3  17 o 105.0037 2.063388  1546.743       60.53354 20.58516      -82.0  1494.547       99.09029 1577.819       76.45891 102.7718 3.455925 105.9270 2.583513 -3.155167      4.314853 0.06 
1 1 1 16  3  18 o 60.11617 1.811539  507.3661       30.39163 27.47431      142.2  503.2850       42.12542 511.7962       43.88935 59.73323 2.529891 60.21736 2.614949 -0.4841270     3.638448 0.05 
1 1 1 16  3  19 o 24.36821 3.333278  85.86684       22.09955 14.82356      -64.1  65.11008       26.47808 133.5276       40.12244 20.85011 4.662450 29.99335 4.961269 -9.143248      6.808277 0.01 
1 1 1 16  3  20 o 36.89664 2.019237  192.2233       20.73606 61.60175      -26.8  184.8978       27.92400 201.2289       30.96104 36.00786 2.797615 37.52374 2.977637 -1.515881      4.085703 0.07 
1 1 1 16  3  21 o 53.22204 1.659549  398.5744       24.64685 14.98570      105.2  396.6202       33.59655 400.8518       36.26839 52.92313 2.277488 53.14939 2.448996 -0.2262611     3.344329 0.02 
1 1 1 16  3  22 o 34.82199 2.142410  172.1434       20.74242 29.69839      162.2  177.8140       34.79706 169.0179       25.83397 34.88840 3.622524 34.33778 2.714901 0.5506248      4.526961 0.03 
1 1 1 16  3  23 o 19.03163 2.538549  52.45669       13.16177 13.23152      -60.3  56.98391       18.73957 48.04924       18.49005 19.54467 3.563026 17.83554 3.825306 1.709135       5.227631 0.01 
1 1 1 16  3  24 o 14.76654 3.579201  32.98211       14.61077 16.06815      -72.0  42.52946       25.48792 28.30923       17.83138 16.59800 5.047886 13.75757 4.229536 2.840428       6.585600 0.01 
1 1 1 16  3  25 o 22.12015 3.302622  72.40588       19.78645 29.98437      167.4  59.18222       27.27220 87.10233       28.75083 19.36342 5.004972 23.79821 4.488648 -4.434793      6.722924 0.02 
1 1 1 16  4  0  o 132.8070 1.739349  2465.355       64.53847 51.80479      -152.4 2432.278       90.23969 2499.988       92.33887 131.8749 2.449202 133.6964 2.472032 -1.821518      3.479875 0.19 
1 1 1 16  4  1  o 130.2280 1.728708  2370.530       62.89797 85.67626      148.1  2385.888       89.33184 2355.430       88.57531 130.6105 2.448034 129.7744 2.442939 0.8360443      3.458442 0.30 
1 1 1 16  4  2  o 68.61028 2.150021  658.8450       41.16294 85.66631      -81.7  691.5096       61.24098 631.9263       55.59421 70.21959 3.129431 67.13353 2.971369 3.086060       4.315365 0.16 
1 1 1 16  4  3  o 151.1874 2.690973  3197.796       113.6674 33.40065      -17.9  3197.796       113.6674 0.000000       0.000000 151.1874 2.690973 ?        ?        ?              ?        0.13 
1 1 1 16  4  4  o 135.6037 1.794720  2570.500       67.99532 105.2330      165.1  2549.768       95.29797 2592.000       97.04566 135.0110 2.526409 136.1226 2.551732 -1.111633      3.590832 0.34 
1 1 1 16  4  5  o 211.9315 2.808517  6285.008       166.2966 62.91954      45.4   6218.048       281.9969 6320.709       205.9109 210.4595 4.795843 212.4384 3.469250 -1.978821      5.919105 0.32 
1 1 1 16  4  6  o 178.7490 2.160432  4468.042       107.8935 84.31456      -13.8  4498.300       153.1453 4438.223       152.0296 179.2603 3.057799 178.0594 3.055993 1.200867       4.323103 0.33 
1 1 1 16  4  7  o 164.7473 2.357711  3796.439       108.5225 26.63761      -52.6  3804.145       133.2316 3781.246       187.0732 164.8609 2.892535 164.2073 4.077636 0.6536713      4.999387 0.09 
1 1 1 16  4  8  o 94.28333 2.182441  1243.252       57.48947 59.78307      127.7  1263.853       78.89507 1219.929       83.94444 94.96715 2.977162 93.27488 3.226047 1.692268       4.389860 0.12 
1 1 1 16  4  9  o 42.87146 1.821155  257.4418       21.76385 11.47342      -171.2 249.7016       29.18113 267.1442       32.67117 42.17109 2.487770 43.60571 2.694870 -1.434620      3.667604 0.01 
1 1 1 16  4  10 o 86.09163 1.632877  1036.192       39.27583 60.95962      -68.5  1066.197       55.34660 1005.754       55.74435 87.26808 2.271926 84.74950 2.356539 2.518578       3.273366 0.10 
1 1 1 16  4  11 o 157.3756 2.911044  3469.148       127.9962 42.81841      134.8  0.000000       0.000000 3469.148       127.9962 ?        ?        157.3756 2.911044 ?              ?        0.13 
1 1 1 16  4  12 o 138.4485 2.235933  2682.588       86.48837 31.23978      15.4   2664.257       104.1701 2723.261       155.1711 137.9163 2.703439 139.1585 3.995215 -1.242188      4.823933 0.09 
1 1 1 16  4  13 o 92.01065 2.064379  1184.858       53.06869 18.12378      -48.2  1127.499       91.66869 1213.772       65.08417 89.50163 3.673697 93.05215 2.505726 -3.550522      4.446877 0.03 
1 1 1 16  4  14 o 50.65208 1.943353  359.6782       27.45070 33.30029      99.8   354.5566       37.57482 365.5404       40.20034 50.20821 2.688425 50.96312 2.834505 -0.7549095     3.906667 0.04 
1 1 1 16  4  15 o 16.24308 4.331904  38.64222       20.01911 19.02588      -51.9  56.21087       27.00686 17.21562       29.82506 19.52030 4.946631 13.81074 5.375723 5.709564       7.305311 0.01 
1 1 1 16  4  16 o 54.31337 1.871465  413.7995       28.35633 48.07280      -91.2  415.5504       39.02463 411.8411       41.27362 54.32801 2.578370 54.05694 2.741769 0.2710724      3.763680 0.07 
1 1 1 16  4  17 f 75.97193 1.756477  808.8342       37.28262 69.72393      131.0  864.8745       52.72625 752.7969       52.72491 78.41443 2.409549 73.11391 2.585169 5.300514       3.533982 0.14 
1 1 1 16  4  18 o 9.091664 4.147937  -14.44597      23.36200 87.92862      -1.1   12.79321       30.77245 -51.50515      35.89325 13.32366 5.371468 9.538463 4.587911 3.785199       7.064106 0.02 
1 1 1 16  4  19 o 34.33128 2.218663  166.6391       21.16705 25.44648      -121.7 152.3257       28.73561 183.6187       31.29768 32.60413 3.195543 35.83399 3.158416 -3.229862      4.493004 0.03 
1 1 1 16  4  20 o 29.00676 2.341866  119.5530       18.81773 59.02193      94.3   111.4869       25.44814 129.2847       27.95236 27.75823 3.348956 29.90243 3.406482 -2.144201      4.776989 0.05 
1 1 1 16  4  21 o 35.92294 2.218188  183.0403       22.15428 31.21548      -77.8  223.2463       37.84716 162.0828       27.32490 39.27396 3.485351 33.59967 2.940405 5.674286       4.560006 0.04 
1 1 1 16  4  23 o 21.15035 2.662877  64.82439       15.38746 26.48162      40.4   87.25510       27.48848 54.58812       18.56948 24.01338 4.252828 19.09601 3.612831 4.917376       5.580241 0.02 
1 1 1 16  4  24 o 13.80741 3.679653  28.85238       14.45100 11.62676      -42.5  31.18573       26.00719 27.81016       17.38124 14.75841 5.141403 13.62978 4.173131 1.128629       6.621862 0.00 
1 1 1 16  4  25 o 12.94241 4.813560  21.25518       23.24206 27.01195      -134.2 21.25518       23.24206 0.000000       0.000000 12.94241 4.813560 ?        ?        ?              ?        0.01 
1 1 1 16  5  0  o 89.71600 1.457758  1124.885       36.53980 14.67499      31.7   1138.337       52.14187 1111.904       51.22060 90.23115 2.068328 89.17784 2.055781 1.053307       2.916199 0.04 
1 1 1 16  5  1  o 165.1652 2.337891  3815.054       107.8832 114.2593      -60.1  3890.100       192.9004 3780.898       130.1387 166.5837 4.144668 164.3814 2.833628 2.202316       5.020729 0.46 
1 1 1 16  5  2  o 220.6085 2.507965  6807.449       154.5804 62.98862      -134.3 6675.604       214.7077 6949.335       222.7326 218.3255 3.519917 222.7472 3.578993 -4.421692      5.019861 0.35 
1 1 1 16  5  3  o 172.1931 2.402640  4147.063       115.5886 93.11981      10.2   4130.919       140.8365 4180.377       202.3196 171.8063 2.934035 172.6686 4.193858 -0.8623047     5.118301 0.39 
1 1 1 16  5  4  o 64.60871 1.998212  584.1872       36.02642 62.48232      52.5   584.1872       36.02642 0.000000       0.000000 64.60871 1.998212 ?        ?        ?              ?        0.11 
1 1 1 16  5  5  o 172.9354 2.105042  4181.927       101.7081 99.26621      156.9  4204.657       143.9674 4159.279       143.7069 173.3199 2.973069 172.3809 2.983855 0.9390259      4.212188 0.40 
1 1 1 16  5  6  o 182.1998 2.194255  4642.523       111.6981 29.98678      -8.1   4627.811       157.3618 4657.463       158.5752 181.8118 3.097894 182.3915 3.111858 -0.5797119     4.390969 0.13 
1 1 1 16  5  7  o 131.1058 2.068882  2403.646       75.78245 77.39913      -6.3   2331.431       90.87138 2568.573       137.3279 129.0893 2.519567 135.3360 3.635198 -6.246689      4.422995 0.22 
1 1 1 16  5  8  o 135.9374 2.134629  2584.400       81.07225 68.58663      37.0   2593.872       98.69923 2564.754       142.1466 136.1488 2.594712 135.2031 3.766712 0.9456177      4.573910 0.19 
1 1 1 16  5  9  o 65.13941 1.801597  593.7260       32.75632 50.40319      -84.5  556.8743       50.02965 621.3772       43.33674 63.00351 2.849558 66.60374 2.332479 -3.600235      3.682450 0.07 
1 1 1 16  5  10 o 92.59576 1.650583  1198.734       42.70112 70.82283      153.7  1174.446       59.14850 1225.172       61.70990 91.58724 2.313373 93.54095 2.363144 -1.953705      3.306984 0.13 
1 1 1 16  5  11 o 94.94616 1.997940  1260.974       52.99936 110.8771      -38.4  1207.898       91.68108 1287.614       64.95201 92.72889 3.545313 95.88345 2.426539 -3.154564      4.296200 0.21 
1 1 1 16  5  12 o 170.6340 2.164622  4074.690       103.1950 77.17030      68.5   4012.319       143.2794 4141.919       148.7539 169.1767 3.031324 171.8738 3.097760 -2.697113      4.334171 0.27 
1 1 1 16  5  13 o 15.89199 4.305891  36.75855       19.58963 7.118212      -18.3  33.65472       25.61927 41.12808       30.39733 15.69030 5.101706 17.25390 5.552762 -1.563605      7.540595 0.00 
1 1 1 16  5  14 o 167.6238 2.493654  3939.469       116.7838 54.34623      123.8  3944.773       141.8145 3928.294       205.8514 167.5916 3.028710 166.6783 4.424337 0.9133148      5.361701 0.22 
1 1 1 16  5  15 o 74.01048 1.733971  766.8753       35.85469 19.74691      55.0   769.5668       49.06598 763.7913       52.52270 74.03125 2.375292 73.72313 2.553811 0.3081207      3.487687 0.04 
1 1 1 16  5  16 f 49.04987 1.934523  337.7215       26.45879 24.63110      -71.8  349.6329       36.08465 323.8705       38.91183 49.81274 2.601833 47.88231 2.922600 1.930435       3.912943 0.03 
1 1 1 16  5  17 o 86.74094 1.748024  1054.511       42.36258 11.06159      -126.1 1037.009       58.26698 1074.135       61.69975 85.85330 2.431601 87.35215 2.530795 -1.498848      3.509645 0.03 
1 1 1 16  5  18 o 76.78362 1.732706  826.9457       37.17100 23.28278      33.9   818.0923       51.18163 836.8276       54.07292 76.19131 2.407372 77.02875 2.515934 -0.8374329     3.482149 0.05 
1 1 1 16  5  20 o 56.38195 1.995507  448.2235       31.38476 62.41952      -129.3 436.9439       51.91343 454.7209       39.40038 55.19180 3.382874 56.64270 2.495820 -1.450897      4.203921 0.11 
1 1 1 16  5  21 o 19.56278 2.844181  55.58477       15.09025 9.374266      -121.6 52.34430       19.85135 60.02037       23.22532 18.68358 3.927811 19.93152 4.297340 -1.247938      5.821927 0.01 
1 1 1 16  5  22 o 31.43891 1.881811  139.9694       16.45364 46.38130      53.7   178.4964       23.22821 101.1709       23.30993 35.38654 2.362994 26.33740 3.235716 9.049147       4.006694 0.04 
1 1 1 16  5  23 o 35.48814 1.996313  178.7622       19.71370 27.03568      -162.1 217.1352       34.72351 160.5110       23.94728 38.64383 3.246099 33.44150 2.583073 5.202332       4.148425 0.03 
1 1 1 16  5  24 o 12.72937 4.195889  23.43491       17.30297 21.21783      168.7  59.31590       25.55282 -6.949471      23.51429 19.48477 4.739887 9.594339 4.288296 9.890434       6.391870 0.01 
1 1 1 16  5  25 o 31.42007 2.703040  142.5989       23.49809 19.87399      74.8   124.0554       32.29771 163.4529       34.25088 28.65835 4.154782 33.16814 3.762458 -4.509789      5.605203 0.02 
1 1 1 16  6  0  o 190.3959 2.589458  5071.184       137.7454 65.02613      136.0  4997.737       240.2115 5107.167       168.1356 188.7333 4.555484 191.0054 3.150672 -2.272171      5.538878 0.34 
1 1 1 16  6  1  o 75.86129 1.411395  804.2736       29.91436 39.02696      -36.6  793.6814       42.07260 815.1034       42.54190 75.31761 2.001137 76.32825 1.996613 -1.010635      2.826838 0.08 
1 1 1 16  6  2  o 106.9087 1.582611  1597.498       47.27137 64.79633      153.0  1576.854       66.49763 1618.587       67.21172 106.1871 2.241422 107.5834 2.236089 -1.396271      3.166081 0.18 
1 1 1 16  6  3  o 88.42152 1.491044  1092.721       36.83489 62.62729      -46.0  1093.761       51.68643 1091.649       52.50808 88.44260 2.091723 88.35574 2.127064 0.8686066E-01  2.983238 0.15 
1 1 1 16  6  4  o 62.64498 1.933131  549.1962       33.79391 115.8885      80.5   529.9473       43.45687 578.6451       53.75148 61.49617 2.534728 64.22556 3.003838 -2.729382      3.930380 0.19 
1 1 1 16  6  5  o 94.42051 1.553583  1246.105       40.98373 44.43801      -96.1  1264.787       57.50381 1226.818       58.42672 95.10086 2.164220 93.65926 2.232800 1.441597       3.109541 0.10 
1 1 1 16  6  6  o 76.90528 1.729804  826.8033       37.16756 29.85755      -86.0  825.9665       44.89056 828.6275       66.27735 76.82525 2.093366 76.86833 3.092390 -0.4308319E-01 3.734308 0.05 
1 1 1 16  6  7  o 174.8558 2.460276  4277.571       120.1917 34.45016      -111.2 4265.417       146.4953 4302.599       210.2276 174.5425 3.004082 175.0956 4.297378 -0.5531311     5.243278 0.13 
1 1 1 16  6  8  o 85.25601 1.586477  1016.061       37.78936 60.75173      -115.1 1040.837       52.90969 990.2628       53.99116 86.23494 2.197836 84.10460 2.299852 2.130341       3.181164 0.11 
1 1 1 16  6  9  o 40.78149 1.889617  233.0676       21.47166 47.07297      166.8  201.4970       27.92071 278.7615       33.59033 37.84794 2.657308 44.54189 2.712053 -6.693943      3.796909 0.04 
1 1 1 16  6  10 o 49.53493 2.259858  344.0408       31.19306 64.03209      33.1   368.3850       59.83223 334.9544       36.55375 51.03411 4.234361 48.83700 2.689379 2.197109       5.016231 0.06 
1 1 1 16  6  11 o 130.8628 2.655127  2398.143       97.07610 47.95396      -171.5 0.000000       0.000000 2398.143       97.07610 ?        ?        130.8628 2.655127 ?              ?        0.13 
1 1 1 16  6  12 o 85.06962 1.696010  1012.134       40.31008 63.90513      -110.1 1015.319       55.79165 1008.655       58.30555 85.12563 2.348081 84.83289 2.462605 0.2927399      3.402632 0.12 
1 1 1 16  6  13 o 28.09422 2.698174  111.6678       20.91855 44.99714      69.1   108.3980       27.12292 116.4683       32.86330 27.53591 3.612592 28.43934 4.267565 -0.9034233     5.591327 0.03 
1 1 1 16  6  14 o 39.02769 2.208163  214.1140       23.97946 37.72154      -81.5  197.0079       31.73187 236.8883       36.61380 37.31801 3.070591 40.91942 3.228758 -3.601406      4.455717 0.04 
1 1 1 16  6  15 o 24.86159 3.477360  88.79642       23.49428 34.80399      158.7  79.57601       26.19066 126.7863       53.16253 23.37267 4.163433 29.07412 6.684567 -5.701445      7.875126 0.02 
1 1 1 16  6  16 o 33.92981 2.316483  162.3650       21.82772 21.97924      160.9  196.3319       29.78725 122.9729       32.07801 37.23599 2.885740 29.18474 4.042473 8.051256       4.966798 0.02 
1 1 1 16  6  17 o 53.07378 1.870430  395.5452       27.69190 43.99050      27.2   431.6691       38.50756 356.8557       39.85155 55.33762 2.497095 50.23223 2.851274 5.105389       3.790152 0.07 
1 1 1 16  6  18 o 10.08346 4.098729  6.174097       18.08529 27.44051      -140.8 20.53805       24.20615 -11.97522      27.20939 13.29673 4.918516 10.17069 4.574114 3.126044       6.716720 0.01 
1 1 1 16  6  19 o 20.88898 3.853214  64.42101       21.65972 42.30156      -165.1 59.85062       36.54146 66.89658       26.89342 19.90319 6.042325 21.08292 4.687046 -1.179728      7.647097 0.03 
1 1 1 16  6  20 o 31.73395 2.453281  143.3044       21.58238 34.12188      16.6   163.2238       35.39754 131.5175       27.22911 33.45426 3.857698 30.17201 3.282994 3.282246       5.065559 0.04 
1 1 1 16  6  21 o 34.99125 1.904745  173.1293       18.55097 15.60487      120.1  178.8412       24.98089 166.1065       27.69925 35.40100 2.542634 33.98742 2.946085 1.413586       3.891582 0.02 
1 1 1 16  6  22 o 29.70601 2.195596  125.6935       18.09369 19.15633      37.8   132.0380       30.45403 122.2321       22.49429 29.93207 3.721800 29.11752 2.799535 0.8145485      4.657166 0.02 
1 1 1 16  6  23 o 8.275383 3.617686  -2.208840      15.86373 17.66851      2.1    0.4818224      21.63806 -5.335758      23.32636 9.963984 4.290811 9.723122 4.312980 0.2408628      6.083819 0.00 
1 1 1 16  6  24 o 8.534003 3.738024  -2.392629      17.00958 20.50326      -113.0 -2.312671      22.47525 -2.499824      26.02324 9.814266 4.297862 10.51959 4.615197 -0.7053280     6.306478 0.00 
1 1 1 16  7  0  o 44.81315 1.413607  280.9403       17.67672 76.09145      -56.9  297.6888       25.23322 264.8003       24.77052 46.10143 1.963556 43.47008 2.045282 2.631348       2.835266 0.10 
1 1 1 16  7  1  o 89.16140 1.648631  1111.209       41.06871 7.626668      -139.2 1087.204       67.23931 1125.493       51.86773 88.10450 2.734895 89.71712 2.069241 -1.612625      3.429491 0.02 
1 1 1 16  7  2  o 106.2269 1.573542  1577.223       46.70073 61.06467      155.8  1609.678       66.73515 1546.076       65.37545 107.2842 2.226425 105.1434 2.225471 2.140823       3.147966 0.18 
1 1 1 16  7  3  o 67.06743 1.426109  628.6470       26.72239 97.75217      -92.0  656.4521       37.85142 601.0183       37.73119 68.49121 1.980125 65.52798 2.063501 2.963234       2.859883 0.18 
1 1 1 16  7  4  o 112.7920 1.862505  1778.650       58.69302 39.69957      8.4    1804.685       97.83304 1764.011       73.36148 113.4920 3.088255 112.3005 2.338167 1.191505       3.873544 0.12 
1 1 1 16  7  5  o 37.84567 1.864182  200.7355       19.65065 73.48358      132.1  180.3457       22.73948 260.8678       39.05064 35.83569 2.283065 43.03511 3.272372 -7.199417      3.990088 0.07 
1 1 1 16  7  6  o 99.48761 1.842756  1383.842       51.22096 28.63085      -124.2 1392.789       62.03895 1364.686       90.78220 99.78933 2.225202 98.64999 3.298405 1.139343       3.978819 0.07 
1 1 1 16  7  7  o 65.33511 2.093572  597.6094       38.16668 90.28171      -87.0  597.6094       38.16668 0.000000       0.000000 65.33511 2.093572 ?        ?        ?              ?        0.13 
1 1 1 16  7  8  o 68.34972 1.576984  653.0663       30.11444 58.50737      -141.5 656.0217       40.98458 649.5984       44.39622 68.45040 2.145707 68.09972 2.336866 0.3506851      3.172538 0.09 
1 1 1 16  7  9  o 124.9267 2.122655  2183.184       74.08759 59.66213      -30.0  2154.164       130.2043 2197.078       90.09470 123.8539 3.767125 125.2830 2.573927 -1.429161      4.562491 0.16 
1 1 1 16  7  10 o 118.7609 1.765596  1972.330       58.58356 88.46517      51.5   1945.791       80.82661 2001.704       85.03265 117.9021 2.453702 119.5750 2.545274 -1.672867      3.535403 0.21 
1 1 1 16  7  11 o 39.66161 2.054844  220.6823       22.69221 93.17353      -155.5 231.6113       29.63210 205.1843       35.28670 40.58138 2.627640 38.09979 3.348999 2.481590       4.256793 0.08 
1 1 1 16  7  12 o 109.0625 2.000122  1664.546       60.94568 33.89750      -47.7  1637.203       97.49803 1682.082       78.08068 107.9620 3.235971 109.5753 2.550470 -1.613297      4.120243 0.08 
1 1 1 16  7  13 o 105.4516 1.751712  1556.012       51.60915 51.95006      -128.4 1587.290       71.94318 1522.851       74.07627 106.4256 2.419540 104.2255 2.543868 2.200127       3.510760 0.13 
1 1 1 16  7  14 o 79.00891 1.923515  874.2629       42.46025 21.02720      93.3   908.4064       52.47672 809.5303       72.25605 80.45459 2.337037 75.74325 3.423288 4.711342       4.144953 0.04 
1 1 1 16  7  15 o 16.55789 4.116210  40.35464       18.96037 22.04577      -28.5  27.27158       24.48822 59.93726       29.95973 14.47251 4.991787 20.11597 5.268982 -5.643467      7.258107 0.01 
1 1 1 16  7  16 o 72.48219 1.978963  737.3287       40.03809 56.47096      100.4  759.4948       48.24154 688.2631       71.77382 73.49450 2.352422 69.62149 3.703199 3.873009       4.387205 0.12 
1 1 1 16  7  18 o 46.18913 2.264976  301.0739       29.13988 16.63714      118.4  311.6663       51.18367 295.9943       35.44497 46.51712 3.976387 45.67741 2.790744 0.8397102      4.857974 0.02 
1 1 1 16  7  20 o 19.92751 2.938512  57.69017       15.86989 20.95430      173.0  73.02687       20.94723 37.02716       24.31407 22.31937 3.472035 15.83280 4.950787 6.486571       6.046926 0.01 
1 1 1 16  7  21 o 21.90917 3.069393  69.97967       18.27365 18.45056      -50.6  82.28983       27.68241 60.47277       24.32716 23.33496 4.407554 19.91402 4.481049 3.420938       6.285406 0.01 
1 1 1 16  7  22 o 37.34067 2.358337  198.8706       24.47793 27.09590      -26.2  246.5448       34.37291 149.8175       34.86639 41.34166 2.996227 31.75216 4.020252 9.589504       5.013961 0.03 
1 1 1 16  7  23 o 23.43337 2.549354  79.29298       16.42202 44.51184      117.5  91.57108       28.10042 72.92470       20.23757 24.55652 4.249545 22.19455 3.369370 2.361969       5.423217 0.03 
1 1 1 16  7  24 o 39.38731 2.378453  222.1040       26.05153 26.70068      -30.5  176.7828       35.02217 278.2462       38.97959 34.53160 3.687053 43.67838 3.216751 -9.146774      4.893041 0.03 
1 1 1 16  8  0  o 98.48601 1.507421  1355.686       41.47820 83.54432      -13.9  1316.010       57.76554 1397.915       59.59532 97.00859 2.131316 99.98170 2.133442 -2.973114      3.015640 0.24 
1 1 1 16  8  1  o 91.90477 1.485978  1180.545       38.15586 20.50633      -83.4  1205.385       54.66411 1156.944       53.28344 92.84223 2.107395 90.95804 2.096719 1.884193       2.972767 0.05 
1 1 1 16  8  2  o 224.7613 2.926054  7071.452       183.7447 52.09741      34.2   7002.943       312.0090 7107.826       227.3505 223.2336 5.002612 225.2184 3.613110 -1.984848      6.170955 0.31 
1 1 1 16  8  3  o 66.50448 1.634572  618.2462       30.37146 78.79571      -145.0 640.6216       37.17006 573.2980       52.68216 67.65892 1.968427 63.92675 2.957663 3.732166       3.552812 0.15 
1 1 1 16  8  4  o 82.73843 1.494584  956.8275       34.54922 12.43024      -97.8  967.9141       48.39447 945.3039       49.33920 83.16882 2.084331 82.18653 2.150572 0.9822845      2.994895 0.03 
1 1 1 16  8  5  o 88.24881 1.532894  1088.571       37.79477 36.04051      153.5  1052.565       51.57206 1130.344       55.54900 86.75317 2.127738 89.89723 2.211663 -3.144058      3.068994 0.08 
1 1 1 16  8  6  o 26.20909 2.127165  96.70341       15.44251 46.19707      -69.6  98.57108       19.45074 93.51894       25.39841 26.40438 2.673429 25.57284 3.658969 0.8315430      4.531587 0.03 
1 1 1 16  8  7  o 61.07055 2.087648  522.2450       35.56813 82.64505      124.0  522.2450       35.56813 0.000000       0.000000 61.07055 2.087648 ?        ?        ?              ?        0.11 
1 1 1 16  8  8  o 38.83865 2.335473  211.8228       25.22544 29.54187      -28.8  196.8921       50.10142 216.8930       29.19603 37.08551 4.959653 39.27084 2.676993 -2.185326      5.635995 0.03 
1 1 1 16  8  9  o 49.86608 1.724473  348.1233       23.98934 66.96899      75.7   356.1063       31.47128 337.0518       37.06238 50.39818 2.240659 48.98561 2.718697 1.412567       3.523048 0.07 
1 1 1 16  8  10 o 98.71075 1.670810  1362.501       46.07894 45.06081      -85.0  1347.461       63.08306 1379.703       67.46870 98.12123 2.301118 99.27735 2.432436 -1.156120      3.348416 0.09 
1 1 1 16  8  11 o 125.0255 1.827977  2186.602       63.85281 55.22157      49.2   2169.658       88.76147 2204.775       91.92460 124.4597 2.552614 125.4536 2.622635 -0.9939270     3.659788 0.16 
1 1 1 16  8  12 f 85.57939 1.675760  1024.491       40.06747 86.32177      157.0  1002.721       54.25156 1050.614       59.42973 84.58392 2.297820 86.56130 2.459857 -1.977379      3.366136 0.17 
1 1 1 16  8  13 o 62.56322 2.262732  549.1797       39.48637 6.098939      -135.1 604.9993       52.56008 476.8571       59.82741 65.58451 2.875416 58.07124 3.706821 7.513271       4.691326 0.01 
1 1 1 16  8  14 o 50.73451 1.855003  360.9829       26.24987 40.51731      9.7    357.8293       34.66903 365.2198       40.18450 50.43629 2.467790 50.89972 2.836965 -0.4634361     3.760101 0.06 
1 1 1 16  8  15 o 22.08202 5.001681  72.30832       30.13945 34.58088      43.1   0.000000       0.000000 72.30832       30.13945 ?        ?        22.08202 5.001681 ?              ?        0.02 
1 1 1 16  8  16 o 46.15389 1.943396  299.3114       25.00389 22.92402      -147.2 295.2563       32.66749 305.0476       38.85320 45.74090 2.566525 46.40809 3.012840 -0.6671906     3.957810 0.03 
1 1 1 16  8  17 o 16.80735 5.478856  40.00881       29.53729 38.15158      -28.4  41.09718       41.58829 38.90100       41.95825 17.91658 6.475251 17.69574 6.487640 0.2208405      9.166152 0.02 
1 1 1 16  8  18 o 26.05600 2.596324  96.82278       18.64938 16.81844      -92.4  105.4777       24.59696 85.11958       28.60230 27.03798 3.326101 23.94501 4.438794 3.092970       5.546696 0.01 
1 1 1 16  8  19 o 16.26354 3.726049  39.44341       16.56659 27.97776      88.1   80.54725       22.15244 -12.71626      24.95443 23.48840 3.480839 9.543806 4.327852 13.94459       5.553967 0.02 
1 1 1 16  8  20 o 33.61596 1.866947  159.6562       17.46543 11.12709      -114.8 152.9158       23.24284 168.3985       26.47040 32.73344 2.561875 34.29546 2.786556 -1.562019      3.785248 0.01 
1 1 1 16  8  22 o 23.94536 2.440766  82.43500       16.10090 5.681237      23.2   63.23083       25.48390 95.19408       20.77198 20.22915 4.611767 25.58825 2.960060 -5.359098      5.479996 0.00 
1 1 1 16  8  23 o 17.07512 3.945374  44.55915       18.44372 9.301617      -103.1 34.77600       24.15185 58.24646       28.56734 15.20256 4.954171 19.16796 5.202424 -3.965394      7.183942 0.01 
1 1 1 16  8  24 o 11.78922 4.874359  9.638357       26.13549 2.746831      163.7  0.000000       0.000000 9.638357       26.13549 ?        ?        11.78922 4.874359 ?              ?        0.00 
1 1 1 16  9  0  o 30.95139 1.619877  134.2797       13.95914 65.20152      -137.2 137.7021       19.86829 130.9434       19.61654 31.29276 2.288329 30.50814 2.318787 0.7846184      3.257794 0.06 
1 1 1 16  9  1  o 120.1669 1.661574  2018.600       55.78473 63.15546      169.3  2022.434       79.15964 2014.817       78.62612 120.2390 2.356392 120.0132 2.344915 0.2258377      3.324336 0.22 
1 1 1 16  9  2  o 131.9711 2.032701  2435.499       74.94853 73.66090      21.3   2447.457       92.04811 2411.976       129.1015 132.2603 2.491004 131.1490 3.526550 1.111359       4.317598 0.28 
1 1 1 16  9  3  o 174.6935 2.410733  4269.515       117.6621 120.8012      169.4  4247.217       199.0237 4281.496       145.8873 173.9940 4.094111 174.8693 2.986024 -0.8752441     5.067355 0.50 
1 1 1 16  9  4  o 117.5584 1.902528  1932.404       62.48787 40.97624      38.4   1957.463       104.4043 1918.417       78.00169 118.1778 3.164920 117.1007 2.384150 1.077080       3.962435 0.12 
1 1 1 16  9  5  o 151.2023 1.932630  3196.941       81.64280 111.2265      -15.6  3194.434       114.8040 3199.507       116.1280 151.0685 2.720022 151.1852 2.749268 -0.1166687     3.867427 0.38 
1 1 1 16  9  6  o 119.1892 1.708258  1986.148       56.88547 39.92619      108.7  2009.661       80.03425 1962.142       80.86864 119.8456 2.390248 118.4159 2.444328 1.429733       3.418775 0.11 
1 1 1 16  9  7  o 134.4823 2.675307  2531.856       100.5193 41.02759      177.0  2559.025       146.1430 2507.462       138.4781 134.9883 3.879016 133.6501 3.712117 1.338196       5.369039 0.13 
1 1 1 16  9  8  o 29.99809 2.372261  126.7204       19.72057 82.91374      176.4  127.1643       22.29532 125.1249       42.27254 30.01705 2.686876 29.34759 5.352714 0.6694565      5.989227 0.06 
1 1 1 16  9  9  o 145.5613 2.222477  2965.000       90.38448 32.33729      111.8  2913.191       108.0005 3086.107       165.1244 144.2272 2.680203 148.1662 3.992521 -3.938950      4.808712 0.10 
1 1 1 16  9  10 o 73.70374 1.640115  759.6445       33.77338 23.47089      -147.0 742.5523       45.37973 780.8664       50.56555 72.80355 2.233636 74.64088 2.427981 -1.837334      3.299125 0.04 
1 1 1 16  9  11 o 89.57372 1.657842  1122.209       41.48915 46.91070      -162.9 1126.664       56.79414 1117.110       60.75497 89.67501 2.268664 89.27354 2.438120 0.4014740      3.330355 0.10 
1 1 1 16  9  12 o 65.46425 2.520355  601.6106       46.01132 23.64697      21.7   612.0652       67.59865 592.5861       62.80512 65.84940 3.689055 64.82696 3.480356 1.022446       5.071686 0.04 
1 1 1 16  9  13 o 63.52504 1.722987  565.2783       30.55178 26.40141      107.4  569.0281       40.84475 560.5155       46.03242 63.66759 2.299965 63.14394 2.614943 0.5236511      3.482494 0.05 
1 1 1 16  9  14 o 50.65209 2.048681  360.2240       28.93248 70.99043      -31.0  336.4927       41.71479 382.2223       40.16274 48.79533 3.075501 52.07166 2.770621 -3.276337      4.139450 0.10 
1 1 1 16  9  15 o 69.00449 1.696869  667.0451       32.71421 57.63482      -142.4 672.9617       43.82602 659.6000       49.16219 69.19666 2.269991 68.44590 2.575421 0.7507629      3.433024 0.12 
1 1 1 16  9  16 o 49.72849 2.319359  348.3830       32.13558 57.40533      3.1    326.3712       55.07286 359.7470       39.57068 47.67711 4.176580 50.43468 2.819458 -2.757572      5.039164 0.09 
1 1 1 16  9  17 o 34.29777 2.189969  166.1423       20.87565 48.11370      144.4  182.7975       27.17075 142.1447       32.61442 35.87780 2.731119 31.35467 3.800521 4.523134       4.680061 0.05 
1 1 1 16  9  18 o 46.48763 1.780802  304.0817       23.08660 21.00150      -21.3  311.5718       31.18417 294.9975       34.34266 46.92440 2.386454 45.57148 2.709537 1.352924       3.610644 0.03 
1 1 1 16  9  20 o 19.47658 3.115673  55.57231       16.38295 10.57700      13.3   61.29516       19.01589 39.09197       32.26958 20.37412 3.464528 16.54103 5.729072 3.833094       6.695164 0.01 
1 1 1 16  9  21 o 10.98834 3.832067  16.09084       14.44971 33.12699      156.6  27.88191       20.54335 4.545354       20.32829 13.86959 4.571936 10.19988 4.264646 3.669709       6.252183 0.01 
1 1 1 16  9  22 o 21.64983 2.570332  67.83023       15.24422 23.26003      -87.3  73.19956       25.23260 64.74399       19.13006 21.89285 4.278686 20.88237 3.395419 1.010481       5.462235 0.02 
1 1 1 16  9  23 o 23.51830 4.588785  85.59365       29.06895 48.42469      -7.9   0.000000       0.000000 85.59365       29.06895 ?        ?        23.51830 4.588785 ?              ?        0.04 
1 1 1 16  9  24 o 8.017179 3.580007  -5.209753      16.34752 43.56822      -170.9 -4.344613      21.34314 -6.437666      25.42722 9.329732 4.132691 10.00033 4.465260 -0.6706009     6.084216 0.01 
1 1 1 16  10 0  o 129.1888 1.718742  2333.308       62.03640 33.76514      65.4   2353.146       88.52408 2314.164       86.96220 129.6849 2.443212 128.6082 2.420199 1.076721       3.438990 0.14 
1 1 1 16  10 1  o 98.88169 1.777091  1367.024       49.09491 24.73814      131.0  1398.414       60.79113 1308.158       83.24966 99.98960 2.176079 96.59864 3.088582 3.390961       3.778182 0.08 
1 1 1 16  10 2  o 50.04276 2.088463  350.8520       29.13555 44.71524      176.6  0.000000       0.000000 350.8520       29.13555 ?        ?        50.04276 2.088463 ?              ?        0.06 
1 1 1 16  10 3  o 212.6184 2.448617  6325.415       145.4563 30.60608      -170.3 6295.030       204.8692 6356.302       206.5537 211.9355 3.459889 212.9621 3.471522 -1.026596      4.901255 0.18 
1 1 1 16  10 4  o 232.1989 2.630640  7546.380       170.6602 63.81025      -17.5  7481.402       239.1427 7613.814       243.6197 230.9780 3.705745 233.0043 3.742292 -2.026230      5.266621 0.36 
1 1 1 16  10 5  o 192.9529 3.239053  5216.755       174.6144 31.85905      90.6   0.000000       0.000000 5216.755       174.6144 ?        ?        192.9529 3.239053 ?              ?        0.15 
1 1 1 16  10 6  o 22.00997 2.671037  68.80978       16.08941 18.45505      -97.2  92.03610       18.31310 -9.785405      33.68757 25.50970 2.606059 11.85095 5.223292 13.65875       5.837321 0.01 
1 1 1 16  10 7  o 102.4798 1.878507  1468.768       53.78509 49.25890      48.5   1457.851       64.84890 1492.828       96.27368 102.0711 2.273992 103.1344 3.345555 -1.063278      4.045217 0.12 
1 1 1 16  10 8  o 19.89362 2.794046  56.51433       15.10209 74.42764      135.7  34.81382       17.77334 112.8725       28.64260 15.46290 4.062193 28.11283 3.739321 -12.64994      5.521225 0.03 
1 1 1 16  10 9  o 38.73130 1.878844  210.3274       20.27058 45.29760      -48.7  206.2500       25.72470 217.0060       32.92286 38.30684 2.415910 39.23077 3.027120 -0.9239388     3.872993 0.04 
1 1 1 16  10 10 o 36.62561 2.198768  188.4529       22.39602 58.77888      -110.9 185.7728       25.08242 198.9928       49.74010 36.33459 2.485777 37.24129 4.899180 -0.9066963     5.493729 0.05 
1 1 1 16  10 11 o 33.23815 2.396565  155.5710       22.10605 34.99747      -67.8  146.6166       24.88192 189.1196       48.16177 32.21471 2.792055 36.26620 4.876724 -4.051495      5.619431 0.03 
1 1 1 16  10 12 o 35.67134 2.884204  179.8075       28.49967 34.08171      62.3   181.7672       51.71233 178.9526       34.15480 35.37430 5.403471 35.49203 3.489440 -0.1177254     6.432239 0.03 
1 1 1 16  10 13 o 55.06556 1.776293  425.0451       27.29210 24.45451      -33.5  412.1507       35.12689 444.6846       43.35153 54.15592 2.327006 56.18877 2.770032 -2.032848      3.617739 0.04 
1 1 1 16  10 14 o 33.25853 2.247395  155.9289       20.76039 32.23486      -165.1 199.6916       26.75145 89.66628       32.91773 37.61082 2.561076 24.64485 4.952722 12.96597       5.575712 0.03 
1 1 1 16  10 15 o 87.84187 1.696059  1081.264       41.62491 29.44840      -54.2  1094.918       56.86544 1065.504       61.09489 88.24865 2.308355 87.00205 2.516060 1.246597       3.414536 0.08 
1 1 1 16  10 16 o 49.12997 2.073455  339.6777       28.39713 48.08562      52.4   339.1663       40.76836 340.1598       39.57733 48.89847 2.998545 48.99318 2.904378 -0.9471130E-01 4.174528 0.08 
1 1 1 16  10 17 o 23.51801 2.746522  79.22597       17.70719 64.48445      -150.9 75.41205       22.02576 86.19514       29.77388 22.74089 3.585294 24.06622 4.595648 -1.325327      5.828748 0.05 
1 1 1 16  10 18 o 43.14780 1.794187  262.2168       21.58184 27.55412      77.1   281.2346       28.33243 235.9279       33.31111 44.57708 2.282494 40.63607 2.954220 3.941010       3.733256 0.04 
1 1 1 16  10 19 o 40.87537 2.047306  236.2838       23.30615 10.11500      -36.9  272.1735       27.87857 152.9877       42.47154 43.81320 2.285382 31.88482 4.926239 11.92837       5.430543 0.01 
1 1 1 16  10 20 o 25.84344 2.461334  95.69720       17.55746 18.31073      -60.9  85.39014       20.26612 126.7099       35.15387 24.23027 3.061900 29.03046 4.478040 -4.800190      5.424765 0.02 
1 1 1 16  10 21 o 23.36806 2.640427  78.92112       16.93724 16.34421      153.2  129.4026       26.42747 43.73233       22.06437 29.78076 3.227750 16.84024 4.572721 12.94052       5.597155 0.01 
1 1 1 16  10 23 o 36.17860 2.415969  187.8280       24.28051 17.52573      -141.5 188.7185       32.82136 186.7515       36.08601 35.85307 3.314062 35.45838 3.696811 0.3946953      4.964818 0.02 
1 1 1 16  10 24 o 24.46637 3.119795  88.16335       20.84139 23.73547      102.9  74.45998       27.84925 105.6075       31.42136 21.76879 4.715601 26.17228 4.456625 -4.403486      6.488328 0.02 
1 1 1 16  11 0  o 80.75002 2.031364  912.5384       45.79272 38.77481      -173.5 912.5384       45.79272 0.000000       0.000000 80.75002 2.031364 ?        ?        ?              ?        0.10 
1 1 1 16  11 1  o 104.0932 1.566669  1514.709       45.56281 19.74781      21.8   1537.035       65.39255 1493.644       63.51934 104.8197 2.232928 103.3317 2.200197 1.487976       3.134778 0.06 
1 1 1 16  11 2  o 153.1819 1.940936  3281.453       83.06721 57.84021      -62.8  3240.417       117.2525 3322.801       117.6983 152.1371 2.758519 154.0619 2.734414 -1.924759      3.884127 0.25 
1 1 1 16  11 3  o 71.32055 1.461167  711.0203       29.11558 8.012296      156.8  707.9396       40.67318 714.2582       41.69722 71.11497 2.049224 71.42883 2.091659 -0.3138580     2.928200 0.02 
1 1 1 16  11 4  o 111.1093 1.946345  1726.546       60.42002 49.70196      -17.5  1615.050       104.7126 1782.194       73.97720 107.2687 3.498618 112.8564 2.346177 -5.587692      4.212466 0.15 
1 1 1 16  11 5  o 94.97604 1.572515  1261.085       41.72725 65.84023      -164.2 1244.956       57.70708 1278.759       60.40802 94.33253 2.189560 95.59981 2.261657 -1.267281      3.147898 0.16 
1 1 1 16  11 6  o 69.36153 1.688287  672.7098       32.71717 60.31715      13.0   664.0096       49.54551 679.4370       43.56704 68.82011 2.581360 69.64655 2.241887 -0.8264465     3.418988 0.10 
1 1 1 16  11 7  o 148.6649 2.232624  3092.923       92.73312 48.44235      -25.5  3052.053       111.3522 3185.413       167.5130 147.6189 2.699889 150.5276 3.986612 -2.908707      4.814818 0.17 
1 1 1 16  11 8  o 113.8277 1.711364  1812.015       54.42537 120.2246      97.6   1847.703       76.32061 1775.089       77.63440 114.8836 2.377788 112.5942 2.467900 2.289421       3.427011 0.30 
1 1 1 16  11 9  o 91.68044 2.431531  1177.920       62.22771 102.8147      -95.9  0.000000       0.000000 1177.920       62.22771 ?        ?        91.68044 2.431531 ?              ?        0.22 
1 1 1 16  11 10 o 89.23247 1.867700  1114.173       46.56298 84.48636      99.4   1141.221       55.92001 1053.020       84.08392 90.27824 2.217039 86.50079 3.486364 3.777443       4.131585 0.18 
1 1 1 16  11 11 o 47.00790 1.976603  309.9261       25.90185 33.81478      107.1  326.5597       29.69764 257.0483       52.95004 48.23155 2.209710 42.41241 4.539008 5.819138       5.048307 0.04 
1 1 1 16  11 12 o 62.63069 2.646174  551.6553       46.19945 68.56066      -80.4  563.5583       68.26505 541.5966       62.75408 63.06112 3.893579 61.87015 3.646532 1.190968       5.334525 0.12 
1 1 1 16  11 13 o 21.54649 3.038998  66.62157       17.78691 37.09710      68.6   77.19714       21.95368 46.41599       30.34528 23.13384 3.506410 17.96450 5.516567 5.169346       6.536622 0.02 
1 1 1 16  11 14 o 95.38295 1.699439  1274.655       45.28843 72.22236      -177.4 1241.682       60.68036 1316.119       68.04556 94.02488 2.309907 96.72052 2.520232 -2.695641      3.418661 0.22 
1 1 1 16  11 15 o 110.3953 1.765825  1708.863       54.46395 45.28687      99.3   1741.779       75.54795 1673.244       78.58936 111.2678 2.430202 109.0078 2.580449 2.260002       3.544657 0.16 
1 1 1 16  11 16 o 24.28868 2.612581  84.17268       17.45058 66.16785      -50.8  94.12637       21.58705 65.40160       29.64464 25.60223 3.079664 20.83633 5.127670 4.765898       5.981415 0.06 
1 1 1 16  11 17 o 15.76410 3.952531  37.06479       17.37403 26.84170      115.4  31.72045       22.89685 44.31822       26.67476 14.90592 4.821196 17.24981 5.146081 -2.343881      7.051672 0.02 
1 1 1 16  11 18 o 45.51792 1.988306  292.5069       25.22478 10.35878      -28.7  291.0301       28.81963 297.3434       52.15548 45.32698 2.283082 45.09731 4.187236 0.2296677      4.769215 0.02 
1 1 1 16  11 19 o 56.64520 1.592527  451.5086       25.17848 21.90303      19.1   467.9924       34.14624 431.8662       37.27457 57.50784 2.128901 55.13465 2.425725 2.373188       3.227438 0.05 
1 1 1 16  11 20 o 20.52259 3.028879  61.65493       16.84569 19.25591      149.7  64.96867       23.54744 58.18117       24.10930 20.68197 4.218230 19.45484 4.521744 1.227125       6.183820 0.01 
1 1 1 16  11 21 o 44.96339 3.596867  296.5795       44.80848 2.673268      62.9   0.000000       0.000000 296.5795       44.80848 ?        ?        44.96339 3.596867 ?              ?        0.00 
1 1 1 16  11 22 o 26.47764 2.855883  102.0456       20.79284 20.87494      -156.7 102.6856       27.15680 101.1388       32.32483 26.15817 3.829269 25.53062 4.705040 0.6275463      6.066358 0.02 
1 1 1 16  11 23 o 12.02882 4.219967  20.02009       17.53899 6.535289      -119.8 5.964056       22.42443 42.16662       28.14770 10.67718 4.472702 16.42698 5.347983 -5.749799      6.971799 0.00 
1 1 1 16  12 0  o 44.10089 1.456699  272.1643       17.92387 70.08872      -63.3  278.5708       25.71292 266.1089       24.99854 44.57857 2.070151 43.56865 2.059495 1.009926       2.920110 0.10 
1 1 1 16  12 1  f 199.6821 2.685026  5582.447       149.7954 29.92279      168.2  5804.887       190.4060 5221.174       242.6561 203.4960 3.348990 192.7244 4.506546 10.77167       5.614685 0.18 
1 1 1 16  12 2  o 237.5390 3.077876  7905.620       204.2664 39.70662      122.7  8301.553       366.4546 7727.146       246.0342 242.6686 5.405001 234.6738 3.752494 7.994766       6.579912 0.26 
1 1 1 16  12 3  o 31.10869 2.368429  136.2127       20.43037 103.6940      39.1   133.9669       42.63338 136.8822       23.27717 30.42060 5.203023 31.15037 2.701259 -0.7297707     5.862444 0.09 
1 1 1 16  12 4  o 97.34008 1.569389  1324.695       42.68084 26.96497      124.3  1331.953       59.90909 1317.215       60.82090 97.56841 2.197721 97.02386 2.243693 0.5445557      3.140723 0.07 
1 1 1 16  12 5  o 97.96915 3.194856  1346.926       87.33137 31.62361      -75.9  0.000000       0.000000 1346.926       87.33137 ?        ?        97.96915 3.194856 ?              ?        0.08 
1 1 1 16  12 6  o 45.35677 1.647130  288.0507       20.83815 41.81239      98.1   293.1940       27.20237 280.7460       32.41824 45.72491 2.135227 44.69847 2.607206 1.026432       3.369973 0.05 
1 1 1 16  12 7  o 75.28559 1.773420  792.7614       37.30218 12.90078      -3.6   790.8493       44.45940 797.3081       68.55688 75.14510 2.119758 75.31998 3.265601 -0.1748886     3.893267 0.02 
1 1 1 16  12 8  o 84.10742 2.100349  990.0339       49.35561 46.16400      31.5   1011.388       64.56683 960.0162       76.55251 84.91295 2.725131 82.64257 3.322238 2.270378       4.296930 0.10 
1 1 1 16  12 9  o 75.36344 1.604619  794.3914       33.78652 69.41510      -15.8  823.1775       45.67056 759.5919       50.21476 76.65112 2.134667 73.59441 2.445566 3.056709       3.246166 0.14 
1 1 1 16  12 10 o 34.27779 2.044352  165.0966       19.48955 56.65569      157.9  164.2240       23.76685 166.8881       34.05365 34.13637 2.509514 34.25490 3.612536 -0.1185341     4.398645 0.05 
1 1 1 16  12 11 o 65.93969 1.628093  608.4747       29.99418 79.45200      -177.9 593.3425       39.05813 630.2256       46.82744 65.03640 2.152498 66.98061 2.506729 -1.944214      3.304080 0.15 
1 1 1 16  12 12 o 105.2667 2.531423  1556.122       74.45030 32.32496      -5.9   1577.429       108.1690 1536.943       102.6268 105.6186 3.671235 104.3016 3.526827 1.317070       5.090823 0.11 
1 1 1 16  12 13 o 62.79182 1.879328  553.1674       32.93270 15.53534      -62.2  541.8734       38.19359 585.9021       65.02395 62.09658 2.204966 64.25249 3.637053 -2.155903      4.253237 0.03 
1 1 1 16  12 14 o 49.91116 1.770469  349.6695       24.64951 12.12592      -30.2  362.8251       32.21633 331.0930       38.28263 50.76405 2.277278 48.38090 2.844709 2.383156       3.643949 0.02 
1 1 1 16  12 15 o 97.45621 1.704932  1332.010       46.42239 44.81593      -57.3  1372.029       64.31868 1288.493       67.07006 98.74097 2.331465 95.59917 2.513279 3.141800       3.428163 0.15 
1 1 1 16  12 16 o 15.53543 3.676620  35.81337       15.70822 19.21027      -132.5 37.19537       18.54008 32.29734       29.57214 15.80636 4.147189 15.59204 5.478842 0.2143202      6.871454 0.01 
1 1 1 16  12 17 o 28.43999 2.420070  115.1461       19.04704 51.84004      101.6  106.7577       21.34663 147.9078       42.18656 27.27838 2.842570 31.42524 4.970001 -4.146856      5.725479 0.05 
1 1 1 16  12 18 o 52.36543 1.925184  386.9870       28.11822 20.74847      -55.6  443.6280       42.27696 342.0568       37.65372 55.79575 2.720211 48.96153 2.763815 6.834213       3.877915 0.04 
1 1 1 16  12 19 o 11.38912 3.639709  18.55191       13.07682 12.16498      -110.9 12.93523       16.27061 28.79919       21.97697 10.68242 4.016355 14.16654 4.730731 -3.484121      6.205717 0.00 
1 1 1 16  12 20 o 17.63116 4.498162  48.05625       22.22651 10.63208      -61.3  0.000000       0.000000 48.05625       22.22651 ?        ?        17.63116 4.498162 ?              ?        0.01 
1 1 1 16  12 21 o 21.63954 2.674137  68.08414       15.82384 19.52493      64.9   69.93395       24.41901 66.74506       20.77632 21.35304 4.242703 21.07829 3.660691 0.2747498      5.603676 0.02 
1 1 1 16  12 22 o 30.08453 2.679346  131.0310       22.28536 18.23988      80.1   138.1109       29.48128 121.5919       34.04065 30.51627 3.522403 28.11903 4.483426 2.397238       5.701616 0.02 
1 1 1 16  12 23 o 8.834470 3.757872  1.836543       16.22812 2.745809      -145.9 -9.214399      20.75688 19.21178       26.02722 8.697786 3.945359 12.89126 5.020679 -4.193472      6.385379 0.00 
1 1 1 16  13 0  o 107.8748 1.586548  1627.000       47.81721 32.33324      39.6   1638.144       68.41365 1616.355       66.86059 108.1964 2.263179 107.4774 2.226599 0.7190247      3.174858 0.11 
1 1 1 16  13 1  o 84.93380 1.774265  1008.797       42.10269 39.10103      -160.8 1014.252       80.78334 1006.763       49.33255 84.97409 3.409630 84.83115 2.081457 0.1429367      3.994751 0.10 
1 1 1 16  13 2  f 66.88122 1.446919  625.3193       27.03704 34.57816      7.4    618.9792       37.97916 631.8340       38.49842 66.48598 2.047020 67.17294 2.053753 -0.6869507     2.899689 0.07 
1 1 1 16  13 3  o 35.73254 1.893958  179.0883       18.84044 41.94994      -136.5 183.2232       23.21524 171.1109       32.24578 36.10849 2.313362 34.76955 3.361290 1.338936       4.080431 0.04 
1 1 1 16  13 4  f 51.18976 1.542800  366.7062       22.03980 35.76054      -100.3 374.7383       30.09457 357.4152       32.36736 51.71019 2.087347 50.48103 2.300974 1.229164       3.106686 0.05 
1 1 1 16  13 5  o 47.16584 1.601204  311.4329       21.06953 30.54421      135.0  305.1216       27.46123 320.4650       32.85171 46.64764 2.112555 47.77649 2.469501 -1.128845      3.249819 0.04 
1 1 1 16  13 6  o 83.61202 1.574624  977.6013       36.78379 85.19595      -112.9 961.6016       50.10725 996.3007       54.17027 82.85912 2.166318 84.32784 2.301365 -1.468727      3.160572 0.18 
1 1 1 16  13 7  o 97.54868 1.863202  1331.293       50.77993 60.46806      -93.6  1287.906       59.80689 1443.366       96.12155 95.91474 2.231799 101.3392 3.399756 -5.424477      4.066850 0.15 
1 1 1 16  13 8  f 76.11780 1.590368  810.3730       33.82164 60.81371      30.3   825.5954       45.83252 792.1724       50.11604 76.76181 2.139151 75.16272 2.389547 1.599091       3.207164 0.13 
1 1 1 16  13 9  o 118.1974 1.992903  1955.885       65.81197 18.09423      148.1  1982.289       106.1941 1939.420       83.85690 118.7455 3.203829 117.6170 2.551866 1.128510       4.095917 0.06 
1 1 1 16  13 10 o 10.30013 3.756784  12.15136       14.04206 36.08016      48.6   8.419451       16.16941 23.60073       28.32171 10.06650 3.946561 14.43581 5.323731 -4.369308      6.627025 0.01 
1 1 1 16  13 11 o 97.94087 2.050617  1344.503       56.11247 22.58923      99.4   1274.356       98.78899 1377.914       68.17822 94.91491 3.732595 99.07710 2.462984 -4.162186      4.471974 0.07 
1 1 1 16  13 12 o 53.72609 1.705114  404.7318       25.56227 18.46597      -168.2 403.3355       32.75611 406.9066       40.87977 53.56820 2.193279 53.71468 2.732966 -0.1464882     3.504223 0.03 
1 1 1 16  13 13 o 48.40715 1.746973  328.8615       23.58815 20.02217      -2.1   351.8939       30.35706 293.7657       37.47295 50.01296 2.177752 45.54523 2.960906 4.467728       3.675536 0.03 
1 1 1 16  13 14 o 27.30850 2.579021  105.9816       19.44414 61.07576      4.3    108.7237       21.67939 94.70301       43.96704 27.61131 2.851240 24.93470 6.307649 2.676613       6.922139 0.06 
1 1 1 16  13 15 o 77.81522 1.872158  850.5485       40.70219 44.44220      175.9  869.9108       48.64185 805.3289       74.33517 78.57857 2.217838 75.10576 3.552573 3.472809       4.188028 0.13 
1 1 1 16  13 16 o 47.11888 1.940880  312.9014       25.49610 18.88887      -138.4 320.1357       29.26046 290.0865       51.96269 47.60065 2.206176 44.63862 4.216450 2.962036       4.758746 0.04 
1 1 1 16  13 17 o 13.30730 3.749749  26.26850       14.53511 36.63027      25.1   19.91558       16.86511 44.61366       28.65913 12.12020 4.143894 17.24816 5.372180 -5.127951      6.784701 0.02 
1 1 1 16  13 18 o 42.22496 1.751823  251.5451       20.62177 23.44900      -134.2 281.8199       26.63394 206.2296       32.58508 44.59089 2.144140 37.81541 3.111682 6.775475       3.778876 0.04 
1 1 1 16  13 19 o 46.24855 2.621230  306.2010       33.73125 35.11154      -51.5  0.000000       0.000000 306.2010       33.73125 ?        ?        46.24855 2.621230 ?              ?        0.07 
1 1 1 16  13 20 o 22.20274 2.624723  71.46767       15.96730 6.738530      45.4   77.09540       23.86261 66.90503       21.48623 22.60234 3.920882 21.07222 3.788826 1.530121       5.452387 0.01 
1 1 1 16  13 21 o 33.99511 2.447651  166.1222       23.09190 42.30521      86.5   185.6630       30.79335 141.0137       34.90561 35.64218 3.123852 30.47785 4.211658 5.164335       5.243711 0.06 
1 1 1 16  13 22 o 28.74545 2.690706  119.9834       21.35844 11.20439      -146.1 136.5068       28.18118 97.68217       32.73957 30.35814 3.379803 24.86061 4.887878 5.497528       5.942594 0.01 
1 1 1 16  13 23 o 9.390778 4.134247  -2.719441      21.04820 15.35257      -125.4 -2.719441      21.04820 0.000000       0.000000 9.390778 4.134247 ?        ?        ?              ?        0.00 
1 1 1 16  14 0  o 47.57181 1.770497  316.9461       23.49077 23.10576      121.8  363.9926       50.88231 304.2026       26.48183 50.79620 3.608793 46.58450 2.039622 4.211697       4.145292 0.04 
1 1 1 16  14 1  o 98.63692 1.743558  1360.670       48.04927 12.39054      12.2   1338.523       78.72540 1373.818       60.65758 97.69212 2.887496 99.07977 2.191236 -1.387650      3.624797 0.04 
1 1 1 16  14 2  o 65.98656 1.460639  608.7585       26.92832 49.03749      170.6  604.2216       37.92798 613.3701       38.23872 65.68090 2.069436 66.17665 2.070726 -0.4957504     2.927537 0.10 
1 1 1 16  14 3  f 47.04720 1.569159  309.8490       20.59697 72.88491      -81.0  326.9973       28.57999 291.3181       29.70989 48.29253 2.123412 45.55713 2.342038 2.735401       3.161332 0.10 
1 1 1 16  14 4  o 153.9175 2.247994  3316.374       96.67052 11.69256      -141.6 3388.310       120.6415 3187.323       161.5868 155.4926 2.777002 150.5430 3.844943 4.949600       4.742923 0.05 
1 1 1 16  14 5  o 148.0575 1.928576  3067.232       79.77707 17.37741      40.7   2997.648       110.1459 3144.013       115.7028 146.2555 2.695537 149.7711 2.765062 -3.515656      3.861540 0.07 
1 1 1 16  14 6  o 69.74650 1.768036  680.9544       34.42501 37.16013      -60.1  655.5067       39.99083 753.7665       67.64527 68.40131 2.095064 73.20000 3.316232 -4.798683      3.922587 0.07 
1 1 1 16  14 7  o 28.55748 2.341218  114.9990       18.51596 29.98155      -67.9  111.7951       20.83525 127.0346       40.38205 28.11188 2.685357 29.56495 5.071271 -1.453072      5.738374 0.02 
1 1 1 16  14 8  o 49.06237 1.683200  337.1897       23.03835 45.16230      35.6   351.0612       29.63146 315.9878       36.63351 50.02240 2.125046 47.37751 2.779763 2.644890       3.498986 0.06 
1 1 1 16  14 9  o 76.78438 1.608336  825.0139       34.50328 84.37025      -159.4 819.6168       46.29354 831.7586       51.75140 76.44940 2.169576 76.97949 2.409191 -0.5300903     3.242107 0.19 
1 1 1 16  14 10 f 77.15936 2.436508  836.3690       52.45931 42.14508      87.7   0.000000       0.000000 836.3690       52.45931 ?        ?        77.15936 2.436508 ?              ?        0.11 
1 1 1 16  14 11 o 57.34024 1.686210  460.9203       26.98422 52.52418      16.8   482.1071       35.76636 432.9263       41.11267 58.57483 2.189364 55.42315 2.662846 3.151676       3.447327 0.11 
1 1 1 16  14 12 o 57.49646 1.653120  463.5562       26.52805 11.24070      67.9   467.6573       34.75491 457.8318       41.06147 57.67377 2.160706 56.98485 2.585814 0.6889229      3.369731 0.02 
1 1 1 16  14 13 o 20.93252 2.792891  62.86915       15.92656 32.46114      -179.9 70.46313       19.18459 46.03028       28.56763 22.09740 3.200497 17.72379 5.334391 4.373611       6.220844 0.03 
1 1 1 16  14 14 o 19.26593 2.940929  53.67133       15.32928 58.18997      179.8  51.60103       18.26423 58.60558       28.19651 18.73535 3.620250 19.73787 5.082584 -1.002523      6.240102 0.04 
1 1 1 16  14 15 o 26.61684 2.820843  101.4583       20.65821 29.01274      175.1  101.4583       20.65821 0.000000       0.000000 26.61684 2.820843 ?        ?        ?              ?        0.03 
1 1 1 16  14 16 o 28.62836 2.397798  116.7254       19.00271 33.97557      57.1   113.5159       21.11876 130.3766       43.55440 28.15241 2.718773 29.17309 5.546323 -1.020679      6.176846 0.04 
1 1 1 16  14 17 o 11.48996 3.803100  18.40450       14.21032 27.76975      -6.1   17.10979       16.47693 22.16323       28.07449 11.50739 4.085475 13.83848 5.259348 -2.331088      6.659719 0.01 
1 1 1 16  14 18 o 29.14710 2.788856  122.4957       22.43413 24.89681      -83.9  117.1613       35.87160 125.9223       28.75051 27.68527 4.812155 29.26456 3.591574 -1.579292      6.004685 0.03 
1 1 1 16  14 19 o 11.50475 3.830653  18.72663       14.41168 19.63936      121.9  29.92531       18.66376 2.188436       22.68088 14.09765 4.325852 10.35587 4.424945 3.741787       6.188145 0.01 
1 1 1 16  14 20 o 18.00349 3.100871  48.15675       15.03457 27.10938      120.4  73.10408       22.60013 28.35166       20.13666 21.99294 3.816366 13.81511 4.525027 8.177823       5.919503 0.02 
1 1 1 16  14 21 o 8.652918 3.718792  0.5184692      16.19164 27.49565      -70.0  15.36752       20.68528 -22.97393      26.01812 11.63888 4.491488 8.812733 4.141377 2.826142       6.109375 0.01 
1 1 1 16  15 0  o 153.6770 1.928807  3304.220       82.81493 29.16080      162.9  3323.144       118.4138 3286.104       115.8638 153.9935 2.752258 153.1405 2.707989 0.8529510      3.861105 0.15 
1 1 1 16  15 1  f 143.7112 2.116967  2890.566       84.99932 27.02851      -12.0  2950.517       145.8628 2859.739       104.5936 144.9348 3.602145 142.8711 2.620294 2.063660       4.454368 0.13 
1 1 1 16  15 2  o 45.01186 1.588341  283.6924       19.94345 22.68382      -43.0  288.0270       28.05715 279.2657       28.35380 45.30465 2.223404 44.60307 2.282878 0.7015800      3.186700 0.03 
1 1 1 16  15 3  o 120.5361 1.717420  2032.315       57.83681 16.14417      155.0  2064.897       82.32848 2000.566       81.26901 121.4182 2.426920 119.5110 2.433920 1.907227       3.437136 0.06 
1 1 1 16  15 4  o 91.74161 1.579787  1177.122       40.49260 27.08313      33.1   1187.284       56.54882 1166.428       58.00948 92.08642 2.197947 91.26669 2.274971 0.8197327      3.163299 0.07 
1 1 1 16  15 5  o 132.4272 2.539804  2457.486       93.96976 65.01060      115.5  2457.486       93.96976 0.000000       0.000000 132.4272 2.539804 ?        ?        ?              ?        0.25 
1 1 1 16  15 6  o 95.18748 2.229660  1269.075       59.29652 41.80957      32.9   1269.075       59.29652 0.000000       0.000000 95.18748 2.229660 ?        ?        ?              ?        0.12 
1 1 1 16  15 7  o 64.42416 1.597860  580.6677       28.76062 43.24726      127.3  597.7004       38.27410 558.5754       43.58969 65.29317 2.100835 63.07241 2.478448 2.220768       3.249033 0.08 
1 1 1 16  15 8  o 56.87808 1.628601  453.1041       25.85371 64.52629      -157.0 461.5956       34.28273 441.9067       39.36778 57.35500 2.143177 56.06847 2.519547 1.286526       3.307767 0.11 
1 1 1 16  15 9  o 16.61008 4.789724  40.12452       23.44709 40.75656      -31.3  46.55898       45.49961 37.79794       27.35966 19.10318 6.788347 16.43458 5.265973 2.668606       8.591399 0.02 
1 1 1 16  15 10 o 98.73750 1.674087  1365.508       46.18182 40.38614      8.9    1424.682       64.26315 1302.311       66.41175 100.7397 2.283233 96.24447 2.471826 4.495277       3.364978 0.15 
1 1 1 16  15 11 o 77.58262 2.390741  846.8743       51.75940 28.26331      110.7  0.000000       0.000000 846.8743       51.75940 ?        ?        77.58262 2.390741 ?              ?        0.08 
1 1 1 16  15 12 o 24.81867 2.535606  87.61710       17.33533 2.955503      -159.1 82.93914       21.88766 95.49020       28.39513 23.97545 3.359626 25.57528 4.113315 -1.599833      5.310975 0.00 
1 1 1 16  15 13 o 74.28497 1.642513  773.9105       34.08950 14.90279      81.1   824.8452       46.69122 715.7648       49.88697 76.54440 2.185525 71.21019 2.511393 5.334206       3.329206 0.04 
1 1 1 16  15 14 o 40.76595 1.834062  233.9943       20.83574 29.27176      -106.4 260.9486       26.55528 190.8236       33.60711 42.97823 2.219037 36.46025 3.336071 6.517986       4.006681 0.05 
1 1 1 16  15 15 f 23.39580 2.450384  78.25007       15.77974 50.72145      27.1   95.27164       19.03387 40.83762       28.21859 25.78648 2.681042 16.67751 5.348414 9.108969       5.982769 0.05 
1 1 1 16  15 16 o 23.20589 2.628793  77.47266       16.74391 31.32308      -125.2 75.55313       18.15025 88.43913       43.38288 22.83900 2.910455 23.53517 6.420771 -0.6961746     7.049613 0.03 
1 1 1 16  15 17 o 9.919675 4.387167  -5.172163      23.96139 31.01725      -170.3 10.97516       33.58903 -21.90449      34.19206 13.24293 5.505088 10.65940 4.919940 2.583529       7.383212 0.01 
1 1 1 16  15 18 o 12.76753 3.812883  24.30547       14.63791 14.55837      -7.2   33.89753       18.11269 6.245295       24.85354 14.90864 4.180519 11.24341 4.709232 3.665231       6.297111 0.01 
1 1 1 16  15 19 o 16.51898 3.332457  41.02314       14.84892 11.00702      132.4  39.98954       20.19537 42.23949       21.90812 16.05737 4.380845 16.46039 4.591199 -0.4030132     6.345937 0.01 
1 1 1 16  15 20 o 35.30215 2.371183  179.0524       23.25150 8.079775      151.8  199.3748       30.44320 150.6005       36.02132 36.97528 2.971929 31.44412 4.205598 5.531160       5.149701 0.01 
1 1 1 16  15 21 o 17.28244 4.455817  47.17009       21.65284 32.53483      -50.4  47.17009       21.65284 0.000000       0.000000 17.28244 4.455817 ?        ?        ?              ?        0.02 
1 1 1 16  15 22 o 13.14415 4.241345  26.09605       17.72696 31.28099      108.3  34.96698       22.23496 10.62186       29.36675 14.96467 4.741919 12.24646 5.123447 2.718206       6.981082 0.02 
1 1 1 16  16 0  o 175.4738 2.418308  4313.312       118.5590 20.72293      125.3  4335.064       203.4313 4302.124       145.8976 175.4432 4.150214 175.1197 2.981963 0.3234863      5.110418 0.12 
1 1 1 16  16 1  o 62.49185 1.475992  546.1185       25.77022 23.90617      -22.6  537.2537       36.66383 554.7745       36.22925 61.91149 2.122749 62.91978 2.063713 -1.008293      2.960570 0.05 
1 1 1 16  16 2  o 64.82021 1.632772  588.1066       29.54615 54.63000      91.0   580.7458       45.96969 593.2877       38.56737 64.32025 2.563206 65.06114 2.124566 -0.7408905     3.329236 0.11 
1 1 1 16  16 3  o 112.2477 1.968087  1763.565       61.72092 33.14341      98.2   1847.675       75.72517 1597.099       106.5311 114.8437 2.360055 106.5169 3.584810 8.326797       4.291937 0.11 
1 1 1 16  16 4  o 51.40118 1.604809  369.9457       23.01839 38.35910      -100.3 354.9958       30.91930 388.5332       34.47623 50.29803 2.205591 52.60922 2.351506 -2.311188      3.224006 0.06 
1 1 1 16  16 5  o 32.99834 2.204076  153.2121       20.20376 10.77884      -23.9  163.3771       22.68607 114.2395       44.42084 34.05834 2.399459 27.81479 5.899216 6.243551       6.368528 0.01 
1 1 1 16  16 6  o 18.78735 3.360547  51.13198       16.99190 54.74261      -158.2 61.67400       18.68347 0.6951381      40.86670 20.68137 3.347800 13.96205 5.951981 6.719322       6.828897 0.03 
1 1 1 16  16 7  o 76.78764 2.380416  827.7921       51.00705 34.73554      154.2  896.2316       80.37753 781.6484       65.99898 79.64709 3.621527 74.46880 3.179455 5.178291       4.819170 0.09 
1 1 1 16  16 8  o 26.19884 2.261282  96.99541       16.39005 64.20566      -107.3 117.3399       20.45737 60.52922       27.38873 28.79122 2.570188 20.22106 4.899911 8.570168       5.533082 0.06 
1 1 1 16  16 9  f 8.318013 3.452732  2.428861       13.18535 27.74329      44.3   -4.083848      15.11875 23.11959       26.94777 7.961815 3.504555 14.12170 5.195568 -6.159886      6.267043 0.01 
1 1 1 16  16 10 o 24.85945 2.295129  87.56427       15.76089 27.95801      87.5   99.32737       19.49633 65.37747       26.77559 26.42740 2.677411 20.98115 4.686169 5.446251       5.397102 0.03 
1 1 1 16  16 11 o 35.53441 1.868475  177.6595       18.48496 29.14565      -91.7  182.8760       23.16849 168.5228       30.66227 35.98573 2.316701 34.35924 3.232071 1.626495       3.976605 0.04 
1 1 1 16  16 12 o 51.81694 1.896711  377.5603       27.41261 41.30936      -30.8  396.7019       31.52145 318.1594       55.52818 53.07088 2.130210 46.91588 4.283462 6.154995       4.783915 0.09 
1 1 1 16  16 13 o 7.781634 3.385039  -2.049916      13.74265 22.09775      64.2   9.455024       16.36868 -29.52858      25.29701 10.19553 3.978492 8.418793 3.994327 1.776742       5.637646 0.01 
1 1 1 16  16 14 o 58.15825 1.667475  475.6039       27.06656 50.36142      112.4  528.0433       36.05595 407.9008       40.96874 61.16401 2.113114 53.55264 2.747356 7.611366       3.466008 0.12 
1 1 1 16  16 15 o 38.12839 1.864876  205.3329       19.80569 20.07231      -43.4  212.0328       24.76629 193.4466       32.98774 38.63664 2.304778 36.59444 3.260575 2.042206       3.992913 0.03 
1 1 1 16  16 16 o 10.63397 3.608094  15.39862       12.78213 19.40860      -148.0 16.07340       14.70715 13.31525       25.84233 11.03591 3.864851 12.33259 4.939532 -1.296679      6.271846 0.01 
1 1 1 16  16 17 o 33.73365 1.894320  161.3609       17.78194 29.36475      -43.1  205.8374       23.00924 95.40636       28.01945 38.02716 2.174765 25.15335 4.130292 12.87381       4.667860 0.04 
1 1 1 16  16 18 o 28.96679 2.606316  121.1715       20.86768 12.02561      95.7   142.0641       25.50568 78.87144       36.29205 31.24172 2.957276 21.96282 5.821307 9.278900       6.529403 0.02 
1 1 1 16  16 19 o 13.41350 4.156895  27.22405       17.18329 9.031713      120.7  44.76384       20.67896 -11.90519      30.88639 16.91955 4.350435 10.57250 4.802433 6.347045       6.479942 0.01 
1 1 1 16  16 20 o 13.25672 4.607525  25.49476       20.88024 21.52946      -62.4  25.49476       20.88024 0.000000       0.000000 13.25672 4.607525 ?        ?        ?              ?        0.01 
1 1 1 16  16 21 o 20.24310 3.488699  62.12421       19.01889 21.12621      142.6  69.24644       24.00355 50.11105       31.17422 21.04249 4.229738 17.47391 5.623247 3.568584       7.036447 0.02 
1 1 1 16  17 0  o 63.97540 1.775696  573.1913       31.70825 39.36563      34.2   568.7254       38.00527 583.4194       57.51616 63.68938 2.138861 64.36253 3.208614 -0.6731453     3.856155 0.09 
1 1 1 16  17 1  o 58.16495 1.803150  473.9179       29.26707 29.88534      168.2  487.8137       35.24519 443.0551       52.52615 58.97919 2.142458 56.04071 3.370333 2.938488       3.993654 0.06 
1 1 1 16  17 2  o 91.87931 1.840395  1181.531       47.24323 36.07049      -89.7  1221.638       57.63850 1099.426       82.46783 93.38651 2.209112 88.37342 3.346087 5.013084       4.009548 0.11 
1 1 1 16  17 3  o 20.73533 3.115898  61.73048       17.49345 29.33867      139.7  49.70653       19.36791 114.9842       40.76001 18.44078 3.882153 27.99368 5.407261 -9.552900      6.656545 0.02 
1 1 1 16  17 4  o 68.87667 2.111161  665.2116       40.57806 20.11638      145.0  731.6137       52.53384 566.9958       63.89089 72.16576 2.609834 63.34326 3.625311 8.822498       4.467003 0.05 
1 1 1 16  17 5  o 84.15328 1.849868  991.6285       43.49333 6.356445      -28.5  999.6229       51.76241 972.4294       80.21638 84.42277 2.196408 83.01865 3.466035 1.404114       4.103365 0.02 
1 1 1 16  17 6  o 44.95646 2.285882  284.2011       28.61732 38.36228      -143.6 348.5239       58.69565 264.1430       32.77695 49.41912 4.293660 43.27544 2.724748 6.143677       5.085250 0.06 
1 1 1 16  17 7  o 40.15059 1.777626  226.2671       19.89139 45.00098      77.1   216.2565       25.51128 241.7902       31.76819 39.18151 2.341128 41.37323 2.764145 -2.191711      3.622344 0.07 
1 1 1 16  17 8  o 74.83000 1.786682  784.8113       37.35371 61.24451      44.6   795.7966       45.45982 761.9783       65.53975 75.26340 2.164134 73.39857 3.203713 1.864830       3.866168 0.19 
1 1 1 16  17 9  o 76.71361 2.155463  827.2129       46.15228 50.06833      -85.6  827.2129       46.15228 0.000000       0.000000 76.71361 2.155463 ?        ?        ?              ?        0.16 
1 1 1 16  17 10 o 26.47756 2.169977  99.19400       15.91184 17.31487      50.9   111.4293       19.59622 75.51495       27.26133 28.01294 2.531097 22.58049 4.479383 5.432444       5.145029 0.02 
1 1 1 16  17 11 o 84.79212 1.878240  1009.720       44.49564 53.98539      -25.7  1077.612       53.69440 860.9018       79.49649 87.48363 2.198546 77.63294 3.675582 9.850685       4.282933 0.20 
1 1 1 16  17 12 o 52.32475 1.684307  384.7620       24.59083 11.03192      -101.5 433.3175       32.87409 323.0767       37.05313 55.43541 2.126482 47.68737 2.793293 7.748039       3.510614 0.02 
1 1 1 16  17 13 o 19.89047 4.280650  59.38362       23.08303 31.09054      99.1   114.9842       42.88379 36.70284       27.38939 27.30835 5.799956 15.98934 5.279418 11.31901       7.842942 0.03 
1 1 1 16  17 14 o 39.25787 1.820442  217.5202       19.91271 24.20997      -107.4 217.7582       24.69131 217.0774       33.67731 39.16993 2.265886 38.83373 3.130477 0.3362007      3.864470 0.05 
1 1 1 16  17 16 o 37.21653 1.801508  195.9913       18.67630 14.56611      -1.5   223.8919       23.83171 151.5834       30.06626 39.67569 2.158032 32.17967 3.395283 7.496017       4.023065 0.03 
1 1 1 16  17 17 o 37.40526 2.706533  201.8574       28.09375 40.19689      50.9   201.8574       28.09375 0.000000       0.000000 37.40526 2.706533 ?        ?        ?              ?        0.07 
1 1 1 16  17 18 o 22.53728 2.584471  73.83843       15.97953 16.73726      178.9  96.13531       23.27778 53.96682       21.97537 25.44233 3.356514 18.59959 4.312854 6.842739       5.465061 0.02 
1 1 1 16  17 19 o 22.22757 3.148022  73.45775       19.00334 17.13498      -137.0 94.20648       23.25902 31.79684       32.95794 25.09933 3.404485 15.09570 5.707317 10.00363       6.645599 0.02 
1 1 1 16  17 20 o 10.92538 4.018220  15.43483       16.11622 22.19114      63.0   -4.611974      19.62252 56.98604       28.25036 8.830494 3.934084 18.62511 5.220359 -9.794615      6.536755 0.01 
1 1 1 16  17 21 o 13.94118 5.365869  25.80032       29.46787 6.338484      -67.3  0.000000       0.000000 25.80032       29.46787 ?        ?        13.94118 5.365869 ?              ?        0.00 
1 1 1 16  18 0  o 19.57165 2.473351  54.56079       13.22311 73.92410      -23.2  36.08188       18.79509 72.67155       18.60692 15.71336 4.200428 22.54469 3.030764 -6.831326      5.179683 0.05 
1 1 1 16  18 1  o 97.83212 1.860358  1340.059       50.84976 15.02772      -48.8  1386.478       62.43142 1248.575       87.64513 99.46076 2.246677 94.14074 3.337544 5.320023       4.023277 0.06 
1 1 1 16  18 2  o 57.23141 1.573375  458.6811       25.13421 20.43569      -87.8  499.3520       35.47841 417.7028       35.61224 59.65743 2.132002 54.52980 2.342982 5.127628       3.167806 0.05 
1 1 1 16  18 3  o 32.42748 1.970615  147.8440       17.76932 42.40052      35.6   147.8924       23.27299 147.7763       27.51572 32.35661 2.596184 32.26960 3.089633 0.8700180E-01  4.035592 0.05 
1 1 1 16  18 4  f 104.6876 1.644560  1534.212       48.10118 60.43118      -162.9 1561.923       67.87294 1506.252       68.17879 105.5223 2.302191 103.6148 2.355139 1.907532       3.293443 0.23 
1 1 1 16  18 5  o 16.75999 4.724001  41.09457       23.06586 55.87958      3.8    0.000000       0.000000 41.09457       23.06586 ?        ?        16.75999 4.724001 ?              ?        0.03 
1 1 1 16  18 6  o 47.75580 1.677751  319.8588       22.35060 22.90157      107.4  364.4286       30.32697 266.8696       33.06758 50.91806 2.136548 43.46461 2.736947 7.453445       3.472134 0.05 
1 1 1 16  18 7  o 68.79639 1.576513  663.0143       30.30220 48.47385      68.7   656.5781       40.61349 671.0964       45.51103 68.35066 2.129349 69.05523 2.362377 -0.7045670     3.180401 0.15 
1 1 1 16  18 8  o 70.45842 1.593238  695.7083       31.36349 27.82298      -77.2  739.3262       42.83807 645.3158       46.04469 72.51528 2.116677 67.67162 2.439345 4.843666       3.229663 0.09 
1 1 1 16  18 9  o 39.19440 1.756144  215.9561       19.18185 31.89014      -92.0  210.9161       24.48112 223.9706       30.87145 38.65042 2.277168 39.72763 2.799257 -1.077209      3.608508 0.06 
1 1 1 16  18 10 o 33.54938 2.362390  159.3868       22.00197 16.41450      34.5   159.3868       22.00197 0.000000       0.000000 33.54938 2.362390 ?        ?        ?              ?        0.03 
1 1 1 16  18 11 o 41.28265 1.794070  239.9058       20.64333 13.36417      -176.1 270.2279       26.88921 196.3814       32.21553 43.73533 2.207709 37.03851 3.142802 6.696819       3.840727 0.03 
1 1 1 16  18 12 o 58.62733 1.621456  483.2118       26.53376 27.48680      -174.3 521.0092       35.65699 436.3105       39.71974 60.74883 2.104030 55.43959 2.571344 5.309242       3.322462 0.08 
1 1 1 16  18 13 o 14.76519 4.675459  31.99953       21.61937 27.76554      17.8   26.31594       38.13146 34.69208       26.24542 15.52580 6.068294 15.50470 5.169598 0.2109909E-01  7.971758 0.02 
1 1 1 16  18 14 o 41.67734 1.808004  245.4456       21.00273 20.03747      -5.0   249.1733       25.74997 238.0371       36.30185 41.87663 2.208678 40.54033 3.231754 1.336300       3.914395 0.04 
1 1 1 16  18 15 o 9.425086 3.501983  10.32636       12.29618 23.51616      -153.8 11.07188       13.87219 7.593196       26.56118 9.873507 3.709321 11.70481 4.882907 -1.831300      6.132034 0.01 
1 1 1 16  18 16 o 17.69868 3.197798  46.70286       15.23076 34.95241      57.8   55.28639       18.92336 30.91459       25.66448 19.12518 3.674962 14.62176 5.106525 4.503417       6.291418 0.03 
1 1 1 16  18 17 o 17.19348 3.230434  44.39588       14.94838 28.18571      -89.4  43.38884       20.18221 45.61973       22.24899 16.65559 4.305758 17.00546 4.580860 -0.3498745     6.286798 0.02 
1 1 1 16  18 18 o 19.89712 2.837190  58.43077       15.32586 12.69101      -132.8 84.39053       21.91324 33.57437       21.44250 23.73208 3.402083 14.70401 4.656321 9.028069       5.766757 0.01 
1 1 1 16  18 19 o 24.34747 2.890376  87.39294       19.27841 12.22617      56.0   116.6457       24.20044 36.59024       31.89211 28.04644 3.142374 15.54510 5.662882 12.50135       6.476322 0.01 
1 1 1 16  18 20 o 14.43652 5.413941  29.96350       29.52379 1.892857      149.9  0.000000       0.000000 29.96350       29.52379 ?        ?        14.43652 5.413941 ?              ?        0.00 
1 1 1 16  19 0  o 73.87057 1.660450  763.9223       34.26953 35.85703      -23.6  777.4799       43.94442 742.8811       54.74528 74.44421 2.114961 72.66965 2.701091 1.774559       3.430591 0.11 
1 1 1 16  19 1  o 12.88371 3.507849  24.17437       12.96384 37.80220      121.3  29.81102       17.96853 18.05513       18.72194 14.37538 4.206960 12.18376 4.351797 2.191621       6.052822 0.02 
1 1 1 16  19 2  o 94.50697 1.582366  1250.322       41.78127 1.623977      161.4  1324.678       60.50572 1182.551       57.76480 97.17616 2.228568 91.81116 2.251941 5.364998       3.168241 0.01 
1 1 1 16  19 3  o 67.81808 1.891778  645.0819       35.80981 20.12916      -40.7  667.0652       69.84717 637.2432       41.70842 68.59315 3.657889 67.35364 2.219450 1.239510       4.278564 0.06 
1 1 1 16  19 4  o 57.76348 1.559476  467.5754       25.14464 6.715821      38.2   486.1790       35.19296 448.1752       35.93853 58.82082 2.145072 56.44955 2.283422 2.371269       3.132946 0.02 
1 1 1 16  19 5  o 99.75890 1.641369  1394.400       45.74763 42.42942      10.1   1444.031       64.81548 1345.130       64.57901 101.3755 2.288415 97.82359 2.362854 3.551933       3.289366 0.19 
1 1 1 16  19 6  o 34.54390 1.876202  167.9135       18.03967 18.74522      -121.5 169.3172       23.33208 165.8270       28.44483 34.60424 2.428734 34.13292 3.013691 0.4713249      3.870541 0.03 
1 1 1 16  19 7  o 12.51676 3.817006  22.43966       14.56023 18.46118      -27.2  16.51526       18.18493 33.02149       24.30356 11.76776 4.277730 15.30874 4.968332 -3.540980      6.556166 0.01 
1 1 1 16  19 8  o 25.47767 2.168947  91.97139       15.29236 31.72944      -69.9  80.02607       18.91998 114.4797       25.97126 23.60725 2.931526 28.19663 3.362952 -4.589384      4.461310 0.04 
1 1 1 16  19 9  f 63.37495 1.856544  564.8204       32.83715 45.71399      -164.5 593.7601       38.11206 481.4404       64.69137 64.91874 2.104048 57.78628 4.032220 7.132458       4.548166 0.15 
1 1 1 16  19 10 o 11.85144 3.699558  20.05426       13.58320 46.22490      15.4   25.86816       16.17241 6.131165       25.02699 13.32606 4.014235 11.45436 4.755931 1.871701       6.223582 0.03 
1 1 1 16  19 11 o 33.83410 2.068055  162.0293       19.45575 33.74955      -178.3 163.2863       22.31705 158.0484       39.71518 33.89645 2.371484 32.65328 4.470558 1.243176       5.060615 0.06 
1 1 1 16  19 12 o 33.43771 2.670954  160.0486       24.74519 19.66440      -115.6 122.0884       42.96747 178.8867       30.26874 27.99311 5.688070 35.21702 3.108184 -7.223915      6.481894 0.04 
1 1 1 16  19 13 o 39.75666 2.468404  225.7283       27.28283 24.54241      -6.2   205.2949       45.65733 237.0769       34.02584 36.98007 4.512422 40.52844 3.026816 -3.548367      5.433559 0.05 
1 1 1 16  19 14 o 15.35808 3.363945  35.44733       14.03399 38.07747      -163.3 43.83200       16.41364 12.65539       27.06152 17.06012 3.558909 12.35713 5.017136 4.702987       6.151218 0.03 
1 1 1 16  19 15 o 26.71197 2.150947  102.0993       15.91702 45.57773      43.1   95.05624       19.00612 118.6395       29.12612 25.59378 2.698529 28.14773 3.800664 -2.553944      4.661234 0.06 
1 1 1 16  19 16 o 8.867274 3.581417  6.071623       13.70766 13.60566      -143.2 5.660410       16.33931 7.048779       25.18734 9.391179 3.865576 11.26079 4.730193 -1.869608      6.108797 0.01 
1 1 1 16  19 17 o 17.48186 3.190255  45.98425       15.00805 20.88946      -128.0 96.42176       21.35116 -3.274799      21.10025 25.54728 3.051622 9.315341 4.118542 16.23194       5.125894 0.02 
1 1 1 16  19 18 o 20.59414 3.113026  63.45056       17.35325 19.99782      19.5   74.86102       20.87970 37.96523       31.20453 22.23315 3.475011 15.65300 5.615077 6.580153       6.603393 0.02 
1 1 1 16  19 19 o 11.31671 4.882360  4.562321       28.11612 24.10943      49.8   0.000000       0.000000 4.562321       28.11612 ?        ?        11.31671 4.882360 ?              ?        0.01 
1 1 1 16  19 20 f 24.43512 2.832518  88.28056       18.97960 21.06024      -100.4 104.7099       23.52847 57.67355       32.11393 26.41381 3.257162 18.37555 5.680805 8.038256       6.548332 0.03 
1 1 1 16  20 0  o 65.49152 1.468903  600.4254       26.87750 23.56324      -160.0 614.9462       38.66479 586.8474       37.38839 66.17476 2.093917 64.64713 2.072709 1.527634       2.946288 0.07 
1 1 1 16  20 1  o 111.8955 1.678066  1754.088       52.46051 46.64052      74.5   1915.134       77.54897 1618.206       71.23346 116.7511 2.377411 107.3199 2.375708 9.431229       3.360963 0.23 
1 1 1 16  20 2  o 16.42691 4.221900  39.86776       19.48096 53.99629      -160.7 24.90275       45.44910 43.23606       21.56216 16.68802 6.593904 17.09574 4.466098 -0.4077225     7.964019 0.04 
1 1 1 16  20 3  o 75.72291 1.552152  803.2819       32.83768 37.83102      5.7    824.9564       46.72402 782.1276       46.16009 76.60052 2.185454 74.57682 2.217863 2.023705       3.113700 0.14 
1 1 1 16  20 4  o 20.10138 2.639388  57.90282       14.46535 11.43414      39.9   42.59097       19.05076 78.75034       22.22929 16.94866 4.073761 23.30759 3.523511 -6.358931      5.386154 0.01 
1 1 1 16  20 5  o 53.64982 1.602802  403.8946       23.99782 59.23587      -114.4 378.1617       31.85319 437.6726       36.49437 51.80623 2.205745 55.70917 2.349983 -3.902939      3.223000 0.17 
1 1 1 16  20 6  o 24.19575 2.253633  83.11466       15.05949 45.55373      44.2   86.41702       19.03559 77.59014       24.62079 24.56645 2.824750 22.98452 3.977994 1.581934       4.878899 0.06 
1 1 1 16  20 7  o 45.63231 1.946979  293.2511       24.76539 31.75469      -13.9  309.9747       28.10104 235.0865       52.40677 46.87655 2.151372 40.01525 4.782169 6.861294       5.243810 0.08 
1 1 1 16  20 8  o 53.14857 1.771164  397.3305       26.26359 51.50638      162.8  423.7669       38.40463 374.1052       35.99683 54.70078 2.519692 51.39016 2.514746 3.310616       3.559887 0.15 
1 1 1 16  20 9  o 70.99444 1.588876  707.7764       31.51556 36.93826      106.6  741.3326       43.45473 670.5406       45.77522 72.47094 2.148533 68.83830 2.383665 3.632637       3.209058 0.14 
1 1 1 16  20 10 o 10.51047 3.660544  14.44672       13.18274 5.953514      -25.3  16.22833       15.61366 10.02377       24.60114 11.23221 3.978061 11.78129 4.783522 -0.5490885     6.221499 0.00 
1 1 1 16  20 11 o 50.63897 2.163419  363.4787       30.53757 10.68880      -104.8 436.5620       56.27874 332.9817       36.35498 54.76749 3.699703 48.26587 2.706803 6.501621       4.584167 0.03 
1 1 1 16  20 12 o 49.34226 2.141270  345.7531       29.44871 6.326224      -61.3  345.7531       29.44871 0.000000       0.000000 49.34226 2.141270 ?        ?        ?              ?        0.02 
1 1 1 16  20 13 o 32.21546 3.218091  151.6213       28.57780 26.65649      -23.4  177.1074       41.83632 129.3262       39.12955 34.17624 4.489947 28.83952 5.039653 5.336721       6.749646 0.05 
1 1 1 16  20 14 o 41.28011 1.737810  241.3600       19.99776 27.17107      -150.9 275.1073       25.52983 187.7756       32.16979 43.94613 2.085245 35.77758 3.253859 8.168545       3.864692 0.06 
1 1 1 16  20 15 o 32.77521 2.064135  153.5468       18.80543 15.64950      71.7   174.4487       21.45859 84.35233       39.04305 34.88488 2.213083 22.33249 6.090541 12.55239       6.480156 0.03 
1 1 1 16  20 16 o 18.07760 2.996686  48.79398       14.60559 20.30373      -52.4  71.90096       19.98983 22.33098       21.39228 21.85549 3.382883 12.72115 4.637359 9.134345       5.740122 0.02 
1 1 1 16  20 17 o 24.73652 2.311162  88.69429       15.78786 28.55700      158.1  125.8887       22.85359 54.73843       21.83598 29.25943 2.830939 18.55088 4.297477 10.70855       5.146118 0.04 
1 1 1 16  20 18 o 17.44795 5.499701  51.19959       29.94519 14.45320      -54.4  0.000000       0.000000 51.19959       29.94519 ?        ?        17.44795 5.499701 ?              ?        0.01 
1 1 1 16  20 19 o 28.73532 2.504393  120.5726       19.90550 9.232752      92.4   127.3019       24.57871 107.7464       33.93296 29.23190 3.054507 25.66410 4.911291 3.567799       5.783666 0.01 
1 1 1 16  21 0  o 37.02950 1.624962  192.5567       16.77040 11.38967      -147.0 193.8564       24.49863 191.4105       23.00556 37.04415 2.379658 36.83113 2.246349 0.2130203      3.272439 0.02 
1 1 1 16  21 1  o 25.98380 2.559274  96.04148       18.33844 15.51946      -134.3 112.5016       43.56276 92.49629       20.21708 27.27146 5.889883 25.43008 2.897113 1.841379       6.563839 0.02 
1 1 1 16  21 2  o 51.01989 1.557067  365.2323       22.16915 18.67731      -131.6 357.6966       31.09485 373.0223       31.61546 50.37716 2.214658 51.44910 2.204545 -1.071941      3.124856 0.05 
1 1 1 16  21 3  o 78.61420 1.715687  867.2252       37.68338 17.10397      -160.4 907.4659       48.23347 804.1831       60.37136 80.28622 2.152230 75.34657 2.873116 4.939659       3.589831 0.08 
1 1 1 16  21 4  o 30.13385 1.917011  128.1148       16.05583 17.51286      -152.7 138.7976       21.69416 115.1764       23.87491 31.26470 2.504508 28.34083 3.063869 2.923872       3.957253 0.03 
1 1 1 16  21 5  o 44.97728 1.621792  284.2552       20.34640 45.27338      30.9   288.3666       27.69261 279.4322       29.99319 45.19181 2.199885 44.43353 2.425218 0.7582855      3.274321 0.12 
1 1 1 16  21 6  o 51.55635 1.867273  374.2281       26.85239 20.04266      169.1  388.6844       30.88228 329.4267       54.36597 52.48788 2.110210 47.64504 4.124709 4.842834       4.633164 0.06 
1 1 1 16  21 7  o 78.15337 1.571857  857.5997       34.32193 11.46703      -73.3  906.8676       47.79934 805.1618       49.31312 80.16741 2.135996 75.45827 2.341914 4.709145       3.169706 0.05 
1 1 1 16  21 8  o 37.22075 1.802558  195.4231       18.68926 19.80575      150.6  197.5471       24.34463 192.3748       29.16482 37.29815 2.348089 36.65786 2.870492 0.6402855      3.708537 0.04 
1 1 1 16  21 9  o 10.60913 3.622590  15.15250       12.88790 33.49717      179.9  21.83947       15.88081 2.252809       22.05706 12.38150 4.016004 10.32843 4.386754 2.053070       5.947428 0.02 
1 1 1 16  21 10 o 45.21964 1.922882  289.3094       24.23807 52.14116      -64.4  330.7635       36.23708 255.7479       32.60543 48.06385 2.709480 42.21759 2.779770 5.846260       3.881804 0.15 
1 1 1 16  21 11 o 32.15367 1.917994  146.7541       17.15183 29.65240      89.0   148.9474       21.41728 142.8321       28.63999 32.25276 2.393834 31.22670 3.334265 1.026054       4.104603 0.06 
1 1 1 16  21 12 o 23.98040 2.368429  82.77218       15.66122 11.06696      151.0  101.5633       18.86608 41.12049       28.08805 26.51766 2.578992 16.34953 5.343612 10.16813       5.933413 0.02 
1 1 1 16  21 13 o 11.02626 4.344542  12.27636       19.68020 14.40948      -177.3 37.83155       31.44279 -4.183244      25.23429 15.90753 5.644104 10.14233 4.493093 5.765203       7.214139 0.01 
1 1 1 16  21 14 o 26.37999 2.396736  100.6288       17.47204 12.66282      108.2  118.2740       19.20662 15.96335       42.07175 28.60379 2.426216 14.33740 6.072664 14.26639       6.539402 0.02 
1 1 1 16  21 15 o 16.25887 3.573063  40.73761       15.78706 16.38829      39.7   41.95655       17.94844 36.57114       33.18326 16.36359 3.967443 15.57586 5.759289 0.7877340      6.993569 0.02 
1 1 1 16  21 16 o 13.69453 3.429200  28.99371       13.09002 8.309334      -15.1  35.86454       17.62769 20.54735       19.54453 15.04877 4.087597 12.15557 4.432352 2.893203       6.029444 0.01 
1 1 1 16  21 17 o 10.34654 4.615689  -3.534892      27.10527 10.82279      92.4   0.000000       0.000000 -3.534892      27.10527 ?        ?        10.34654 4.615689 ?              ?        0.01 
1 1 1 16  21 18 o 11.19311 3.831067  18.36925       14.41576 24.90069      -124.6 14.79842       16.61598 29.23781       28.98862 10.75320 4.055331 14.10389 5.347991 -3.350682      6.711685 0.01 
1 1 1 16  22 0  o 29.89836 1.867326  126.0906       15.52046 29.37215      133.9  163.1283       25.42622 104.0944       19.59446 33.85861 2.710449 27.01725 2.629072 6.841360       3.776050 0.06 
1 1 1 16  22 1  o 49.25561 1.522305  340.6065       20.92409 28.09310      -85.0  361.9312       30.64971 321.9930       28.63516 50.64743 2.171040 47.77051 2.151020 2.876923       3.056190 0.09 
1 1 1 16  22 2  o 25.96899 1.998648  95.44215       14.38966 14.84138      -178.2 98.77622       20.03626 91.89072       20.67908 26.26838 2.771804 25.27645 2.985790 0.9919338      4.074045 0.02 
1 1 1 16  22 3  o 50.64632 1.531940  360.2551       21.65215 13.88835      -13.6  387.3547       30.97788 334.3700       30.27572 52.39159 2.120692 48.64310 2.233692 3.748493       3.080051 0.05 
1 1 1 16  22 4  o 14.95661 3.106507  32.98700       12.55643 25.42227      30.9   33.17223       17.16992 32.77406       18.40978 14.91428 4.027030 14.85271 4.231918 0.6157207E-01  5.841755 0.02 
1 1 1 16  22 5  o 40.77643 2.215162  235.4143       25.14153 42.84951      155.1  235.4143       25.14153 0.000000       0.000000 40.77643 2.215162 ?        ?        ?              ?        0.11 
1 1 1 16  22 6  o 45.08916 1.625818  286.1284       20.44764 29.86411      -76.1  281.0776       27.69801 292.1780       30.31330 44.54264 2.232795 45.36712 2.400099 -0.8244820     3.278086 0.08 
1 1 1 16  22 7  o 40.17283 1.724324  227.6074       19.30855 17.31990      -86.4  253.0490       26.36233 198.1643       28.35978 42.22716 2.242545 37.20297 2.747833 5.024189       3.546772 0.05 
1 1 1 16  22 8  f 49.39801 2.069270  345.7011       28.49538 8.518517      75.9   481.8224       55.64739 297.3222       33.17493 57.63440 3.471928 45.61300 2.614166 12.02140       4.346049 0.03 
1 1 1 16  22 9  o 35.00194 1.825334  173.4811       17.78861 11.90977      -37.9  191.2733       23.55315 149.8568       27.14026 36.61136 2.314466 32.12802 3.060493 4.483345       3.837105 0.03 
1 1 1 16  22 10 o 19.77105 2.704099  57.04414       14.54599 26.22688      32.4   81.79814       18.28890 14.42682       23.99706 23.69679 2.817501 12.06444 4.783638 11.63236       5.551712 0.03 
1 1 1 16  22 11 o 34.84810 2.101334  173.2808       20.36398 18.72813      126.5  197.4650       28.01957 146.2049       29.64735 36.94790 2.733681 31.44872 3.429725 5.499174       4.385890 0.04 
1 1 1 16  22 12 o 23.74574 3.404639  84.27528       21.94213 21.25079      -161.3 77.64922       36.31771 88.08434       27.53593 21.55215 5.872643 23.85679 4.288860 -2.304646      7.272019 0.03 
1 1 1 16  22 13 o 24.26486 3.775949  89.79132       24.76611 14.07300      -82.9  91.49469       32.71094 87.50337       37.91066 23.73933 5.085043 22.66900 5.921857 1.070333       7.805514 0.02 
1 1 1 16  22 14 o 9.993128 3.557027  13.46345       12.49747 9.659208      61.9   12.31388       15.09283 15.97087       22.29030 10.15850 3.857280 11.79135 4.630448 -1.632845      6.026579 0.01 
1 1 1 16  22 15 o 21.73685 2.465485  69.19649       14.70888 7.216734      19.7   102.2082       20.01616 30.44276       21.68719 26.32417 2.762657 13.96308 4.699902 12.36110       5.451729 0.01 
1 1 1 16  22 16 o 30.35397 4.160714  144.7377       34.35773 9.512525      -144.5 0.000000       0.000000 144.7377       34.35773 ?        ?        30.35397 4.160714 ?              ?        0.02 
1 1 1 16  22 17 o 15.03762 3.649488  35.68112       15.17562 14.83733      148.4  38.23259       17.66483 28.49302       29.64973 15.41724 4.049569 13.98533 5.382521 1.431912       6.735765 0.01 
1 1 1 16  22 18 o 36.11554 2.290281  189.4913       22.99063 10.44157      -120.2 251.5101       29.46487 92.96516       36.75914 41.43512 2.557685 22.91317 5.751563 18.52195       6.294619 0.02 
1 1 1 16  23 0  o 8.980133 3.263748  9.578753       10.58494 24.17765      -150.8 -10.44298      16.92538 22.43943       13.56499 7.722281 3.526008 12.38983 3.663190 -4.667549      5.084456 0.01 
1 1 1 16  23 1  o 61.12189 1.477799  524.4004       25.23615 36.24762      166.4  556.1445       37.26240 497.5031       34.29998 62.74821 2.128569 59.36153 2.071304 3.386673       2.970035 0.16 
1 1 1 16  23 2  f 45.25600 1.673719  288.3188       21.12617 31.23172      35.9   321.0239       33.74132 267.2302       27.09436 47.52201 2.550648 43.43427 2.240297 4.087742       3.394810 0.10 
1 1 1 16  23 3  o 35.04500 2.129369  174.0512       20.75073 25.75260      -10.0  184.1214       23.80760 142.2169       42.32980 35.98486 2.381414 30.61651 5.129873 5.368341       5.655681 0.07 
1 1 1 16  23 4  o 17.45268 2.697508  44.29060       12.72962 47.67892      103.3  25.91128       17.52152 64.83582       18.52518 13.35060 4.206719 21.03517 3.257347 -7.684566      5.320413 0.06 
1 1 1 16  23 5  o 30.90171 1.845101  135.1113       15.85738 43.00628      -87.9  155.6707       22.04130 113.0523       22.83098 33.03706 2.404407 27.96593 2.967256 5.071131       3.819133 0.10 
1 1 1 16  23 6  f 22.46609 2.325763  72.38631       14.38747 4.916974      -157.4 71.04893       19.18383 74.10557       21.75103 22.00110 3.215896 22.34673 3.606578 -0.3456268     4.832121 0.01 
1 1 1 16  23 7  o 39.25174 2.515653  220.5908       27.44279 31.47583      125.3  219.4268       43.91660 221.3365       35.15074 38.35761 4.164709 39.00293 3.255378 -0.6453209     5.286047 0.08 
1 1 1 16  23 8  o 30.85769 1.895062  135.2787       16.25915 19.54227      -18.9  175.9012       21.87268 85.10943       24.30735 35.09062 2.242742 23.81328 3.779606 11.27735       4.394919 0.05 
1 1 1 16  23 9  o 13.11288 3.575802  26.13486       13.45873 20.47038      54.8   35.95100       16.93254 9.292882       22.17934 15.27400 3.941509 11.04853 4.520848 4.225469       5.997796 0.02 
1 1 1 16  23 10 o 21.81154 2.478776  69.08173       14.83785 22.29777      159.9  81.46510       18.49166 46.69418       24.86336 23.56540 2.867565 17.10742 4.931991 6.457981       5.705039 0.04 
1 1 1 16  23 11 o 9.115998 3.420922  9.725489       11.79190 26.67537      -50.7  -0.7722984     13.50845 43.33649       24.17115 7.743610 3.362399 16.44118 4.897134 -8.697575      5.940341 0.02 
1 1 1 16  23 12 o 10.33446 4.252200  8.156350       19.76116 10.28358      3.2    63.57458       29.84520 -35.10555      26.36944 19.50488 5.327327 8.071854 3.895018 11.43303       6.599362 0.01 
1 1 1 16  23 13 o 14.92303 3.476042  34.54278       14.22218 16.72714      120.8  17.32498       18.06987 62.57226       23.05545 11.41938 4.244843 19.79205 4.293154 -8.372663      6.037372 0.02 
1 1 1 16  23 14 o 7.346266 3.157622  0.4836834      11.67643 3.568895      -40.5  13.56474       14.66601 -22.16263      19.29698 10.26389 3.822483 7.182776 3.430507 3.081118       5.136122 0.00 
1 1 1 16  23 15 o 15.15407 3.197907  35.41314       13.11343 14.74091      -81.0  56.29854       17.93708 11.43417       19.21966 19.05772 3.497612 10.56841 4.250545 8.489315       5.504582 0.01 
1 1 1 16  23 16 o 12.16213 3.800084  23.10422       14.32789 5.446475      -168.0 23.52775       16.53543 21.82810       28.70261 12.32382 4.103202 13.01616 5.208297 -0.6923466     6.630432 0.00 
1 1 1 16  23 17 o 10.94088 3.761436  17.70409       13.90065 4.897902      -31.1  16.61074       15.72276 21.61803       29.74804 10.89701 3.975140 13.05913 5.275437 -2.162118      6.605450 0.00 
1 1 1 16  24 0  o 8.262193 3.170265  6.805332       10.26435 41.91365      44.8   41.52452       17.08928 -12.78851      12.83804 16.61321 3.768672 6.219838 2.918524 10.39337       4.766621 0.03 
1 1 1 16  24 1  o 25.23698 2.399382  91.17654       16.71466 16.73170      179.6  78.29852       46.70118 93.06854       17.90043 22.04932 6.856220 25.46031 2.550769 -3.410990      7.315338 0.03 
1 1 1 16  24 2  o 13.43804 4.036004  26.81590       16.36602 24.29703      8.8    23.62217       18.23203 40.06593       37.13594 12.91371 4.308781 16.91890 6.118265 -4.005194      7.483232 0.02 
1 1 1 16  24 3  o 33.05723 1.823308  154.6715       16.77460 11.17643      106.3  144.7377       25.52921 162.2191       22.25262 31.65209 2.919737 33.70520 2.378324 -2.053114      3.765805 0.03 
1 1 1 16  24 4  o 43.79480 1.599595  270.5603       19.53948 37.37471      -108.5 302.9399       28.44479 241.6303       26.88696 46.14375 2.212823 41.15112 2.348313 4.992634       3.226633 0.13 
1 1 1 16  24 5  o 26.04184 1.964723  96.55917       14.18955 2.514938      -91.4  94.58654       19.10461 98.98627       21.19135 25.55532 2.717369 26.06427 2.962569 -0.5089493     4.020063 0.00 
1 1 1 16  24 6  o 19.38415 3.297891  56.03191       17.22149 30.47684      94.0   123.1578       35.95495 36.04737       19.61827 28.19932 4.731011 15.27973 4.373489 12.91959       6.442816 0.05 
1 1 1 16  24 7  f 23.80601 2.151640  81.35973       14.15657 19.74558      -133.0 101.5050       18.47808 52.73277       22.02712 26.48388 2.527897 18.35999 4.359498 8.123886       5.039393 0.04 
1 1 1 16  24 8  o 15.86919 3.165708  37.96104       13.54345 24.96226      -92.4  35.18859       15.82603 45.54682       26.17823 15.09838 3.764808 16.85654 5.113587 -1.758164      6.350004 0.03 
1 1 1 16  24 9  o 15.42691 3.128180  35.97500       13.02093 18.16668      90.1   23.02656       15.95092 61.83679       22.54272 12.40793 4.024881 19.87588 4.191635 -7.467947      5.811151 0.02 
1 1 1 16  24 10 o 17.12105 2.896274  43.84327       13.36065 11.40060      -57.3  60.55405       16.26319 9.151073       23.43275 20.14983 2.978476 11.08419 4.602074 9.065637       5.481825 0.01 
1 1 1 16  24 11 o 11.64652 3.571439  20.66695       12.72417 20.35138      -102.0 19.92297       14.88682 22.68415       24.51309 11.59850 3.893855 12.93795 4.915072 -1.339443      6.270569 0.02 
1 1 1 16  24 12 o 11.89163 4.191146  20.67084       17.31436 30.58373      89.4   -5.666139      26.89667 39.30793       22.62583 10.07941 4.539142 15.47381 4.765632 -5.394406      6.581418 0.02 
1 1 1 16  24 13 o 12.68627 3.542517  25.22674       13.03503 8.419163      -117.5 45.50863       17.61077 0.6513455      19.38538 16.93232 3.814484 9.207814 4.012690 7.724505       5.536422 0.01 
1 1 1 16  24 14 o 17.50658 2.800663  46.20058       13.23698 12.09809      -162.0 54.08327       17.64476 36.05375       20.01907 18.60750 3.523004 14.79784 4.468082 3.809655       5.689931 0.02 
1 1 1 16  24 15 o 11.92136 3.790358  22.22408       14.19628 16.26802      30.3   26.75518       16.35583 8.383671       28.58548 12.93439 4.062844 11.46836 4.935132 1.466030       6.392357 0.01 
1 1 1 16  24 16 o 23.38701 2.714687  81.73892       17.40885 15.82709      -157.0 107.0207       20.96053 25.51386       31.25815 26.70779 2.853153 13.52618 5.427410 13.18161       6.131661 0.03 
1 1 1 16  25 0  o 15.82284 2.745263  36.84857       11.69627 33.21720      73.4   26.21435       18.71645 43.66249       14.98199 13.37565 4.361378 17.10687 3.253505 -3.731221      5.441224 0.05 
1 1 1 16  25 1  o 19.73898 2.208548  56.05069       11.97132 10.29765      64.2   55.74491       18.99069 56.25232       15.42123 19.22736 3.668990 19.57378 2.908146 -0.3464222     4.681752 0.02 
1 1 1 16  25 2  o 25.79254 1.941515  94.78252       13.88819 14.73293      -119.4 99.06635       20.77695 91.32243       18.67285 26.06807 2.901873 25.08540 2.707093 0.9826641      3.968529 0.03 
1 1 1 16  25 3  o 40.59538 1.994131  234.4332       22.54810 28.77448      165.4  320.6420       53.10268 215.4713       24.90472 46.17983 4.160350 38.79599 2.308083 7.383842       4.757705 0.10 
1 1 1 16  25 4  o 46.04836 1.937080  301.5206       24.86575 28.77867      -14.2  359.7913       51.29722 283.6232       28.42907 49.15036 3.764209 44.50071 2.294318 4.649647       4.408306 0.12 
1 1 1 16  25 5  o 27.38689 2.094226  107.4969       15.90268 7.178471      -169.2 107.2308       23.64767 107.7167       21.48687 26.90651 3.208889 27.11552 2.880260 -0.2090130     4.311944 0.02 
1 1 1 16  25 6  o 7.102453 3.026370  0.7315901      10.55700 7.270918      -120.2 -0.4613055E-01 13.10329 2.170311       17.82201 7.729447 3.333871 9.199240 3.926355 -1.469792      5.150821 0.00 
1 1 1 16  25 7  o 33.32063 1.746799  157.9954       16.20494 0.6083321     -96.7  171.0334       21.47363 140.7485       24.69757 34.47102 2.241832 30.95336 2.889228 3.517660       3.656972 0.00 
1 1 1 16  25 8  o 17.32070 2.799979  44.71797       13.08767 16.88391      12.5   46.27165       16.45312 42.04113       21.59624 17.33894 3.516802 16.14326 4.578213 1.195683       5.773035 0.02 
1 1 1 16  25 9  o 13.62724 3.578315  28.98947       13.79540 2.901972      -51.0  31.72450       14.96970 13.58002       35.53248 14.21207 3.725390 13.07748 5.561567 1.134589       6.693994 0.00 
1 1 1 16  25 10 o 9.192029 3.571641  9.288814       13.14759 11.56007      -143.5 10.02183       14.77409 6.498777       28.82368 9.621120 3.772293 11.46736 4.945357 -1.846237      6.219868 0.01 
1 1 1 16  25 11 o 10.02761 3.945111  11.18233       16.20630 21.02812      93.8   6.282979       24.95205 14.75713       21.31388 10.80810 4.630224 11.31005 4.500575 -0.5019522     6.457101 0.02 
1 1 1 16  25 12 o 18.29009 3.435388  52.15395       16.91061 13.83881      -92.1  66.11451       26.67908 42.77809       21.86377 19.71106 4.872569 15.96264 4.631835 3.748427       6.722784 0.02 
1 1 1 16  25 13 o 30.80842 2.818252  141.9304       23.98988 10.78171      48.9   141.9304       23.98988 0.000000       0.000000 30.80842 2.818252 ?        ?        ?              ?        0.03 
1 1 1 16  25 14 o 13.79641 3.378965  30.14879       12.91922 0.7734980     159.7  49.38536       17.25743 5.623247       19.48596 17.61170 3.628032 9.704129 4.122440 7.907567       5.491551 0.00 
1 1 1 16  25 15 o 7.736372 3.348288  0.7212527      13.30650 12.19672      -74.5  -0.7824123     15.05325 6.095826       28.45947 7.971707 3.503349 11.12121 4.853980 -3.149503      5.986198 0.01 
1 1 1 16  26 0  o 11.27358 2.200328  18.74182       6.681581 35.20606      -22.1  53.78704       18.59547 13.54656       7.159725 18.76483 3.678478 9.541770 2.610561 9.223063       4.510679 0.04 
1 1 1 16  26 1  o 30.33436 1.338737  129.8983       11.31801 12.22483      108.1  153.5852       23.12037 122.4332       12.97953 32.55577 2.562530 29.38567 1.586815 3.170097       3.014057 0.04 
1 1 1 16  26 2  o 19.41483 2.299408  54.74413       12.23085 23.43587      -156.2 44.58542       18.56000 62.54215       16.26113 16.89280 3.995516 20.54704 2.914304 -3.654234      4.945434 0.05 
1 1 1 16  26 3  o 28.77845 2.317835  119.6964       18.47883 25.85296      5.9    131.1596       43.18572 117.1272       20.44504 27.98326 5.717084 28.33981 2.611492 -0.3565559     6.285295 0.07 
1 1 1 16  26 4  o 40.20751 1.628993  229.5546       18.26152 24.36305      -171.7 240.9086       25.48361 217.5698       26.18193 40.90068 2.238611 38.75965 2.429975 2.141033       3.303961 0.09 
1 1 1 16  26 5  o 17.12108 3.570816  45.32669       16.52711 5.037309      -70.4  49.27077       34.15140 44.12053       18.88590 17.14039 5.895659 16.67783 4.085839 0.4625607      7.173066 0.01 
1 1 1 16  26 6  o 7.067078 3.238855  -8.218452      14.45713 33.65993      -24.0  -11.27690      29.13929 -7.219778      16.65101 10.07577 4.610415 7.768705 3.527772 2.307061       5.805265 0.02 
1 1 1 16  26 7  o 10.64312 4.233214  12.15042       18.84824 24.83545      131.8  0.000000       0.000000 12.15042       18.84824 ?        ?        10.64312 4.233214 ?              ?        0.02 
1 1 1 16  26 8  o 31.38866 3.178113  148.5776       27.48739 16.47504      136.5  190.9338       36.89996 95.77246       41.20076 35.05932 3.829330 22.73284 6.279405 12.32648       7.354910 0.05 
1 1 1 16  26 9  o 30.08581 2.427870  132.8253       20.23469 15.01545      -44.1  111.8714       33.83963 144.4872       25.24517 25.83782 4.866174 31.04379 2.945924 -5.205975      5.688420 0.04 
1 1 1 16  26 10 o 12.75048 3.941860  25.97346       15.46232 18.17429      76.9   28.49302       25.14970 24.44233       19.60545 13.52075 5.011246 12.57737 4.457359 0.9433784      6.706761 0.02 
1 1 1 16  26 11 o 6.415551 3.040071  -14.63213      14.56514 18.09342      -158.6 -57.99820      23.31845 13.11102       18.65102 6.274433 3.141536 10.58698 4.210968 -4.312543      5.253713 0.01 
1 1 1 16  26 12 o 13.72892 3.764890  30.60105       14.87142 21.72600      -14.0  39.55030       17.59150 8.186970       27.84006 15.48098 4.028912 11.21426 4.848313 4.266712       6.303830 0.02 
1 1 1 16  26 13 o 9.167345 3.474466  10.67560       12.23203 10.31326      163.7  13.04339       16.30435 7.626996       18.50043 10.19637 3.972999 9.727983 4.067946 0.4683876      5.686203 0.01 
1 1 1 16  26 14 o 19.12221 3.209701  57.00373       16.54101 8.105707      -179.3 73.33325       19.83434 19.70831       29.97497 21.61048 3.397017 12.54294 5.206134 9.067542       6.216394 0.01 
1 1 1 16  27 0  o 25.55825 1.445032  92.72017       10.27653 19.83859      -33.5  97.18058       21.88400 91.45832       11.63973 25.44790 3.144814 25.32114 1.654374 0.1267548      3.553422 0.06 
1 1 1 16  27 1  o 17.18639 1.699525  42.40528       8.053889 16.54156      83.4   57.68524       20.18767 39.51294       8.783134 19.13707 3.908009 16.51635 1.940341 2.620716       4.363194 0.03 
1 1 1 16  27 2  o 21.35435 1.620901  65.14222       9.598373 11.70937      -2.8   43.86168       19.61278 71.84422       11.00652 16.48002 4.236477 22.38400 1.774463 -5.903980      4.593088 0.03 
1 1 1 16  27 3  o 20.76557 2.264903  62.93800       12.92752 16.22768      36.6   61.30253       18.21255 64.59875       18.35280 19.98941 3.381530 20.56953 3.305459 -0.5801163     4.728721 0.04 
1 1 1 16  27 4  o 8.733909 3.268940  9.315509       10.75263 17.54493      -123.9 6.353856       15.17234 12.30400       15.24093 9.082257 3.730264 10.08139 3.864414 -0.9991312     5.371086 0.02 
1 1 1 16  27 5  o 25.29347 1.933392  92.28977       13.55923 2.616006      135.5  109.6392       18.37978 71.57224       20.08474 27.33888 2.431639 21.51733 3.458063 5.821548       4.227419 0.01 
1 1 1 16  27 6  f 14.90835 3.312774  34.76840       13.44033 8.715670      78.2   38.46105       14.69243 15.83158       33.27195 15.63245 3.455967 12.74352 5.399091 2.888928       6.410452 0.01 
1 1 1 16  27 7  o 10.15526 3.380902  15.41102       11.22630 7.080864      80.9   30.17215       14.30781 -8.232332      18.10789 13.71428 3.664336 7.923977 3.629041 5.790305       5.157257 0.01 
1 1 1 16  27 8  o 23.40413 2.078374  79.88589       13.44906 18.54407      -81.5  77.65649       17.33257 83.25921       21.32048 22.69911 2.791759 23.12603 3.401298 -0.4269123     4.400312 0.04 
1 1 1 16  27 9  o 22.88884 3.413871  81.92689       21.16480 6.103508      -151.6 0.000000       0.000000 81.92689       21.16480 ?        ?        22.88884 3.413871 ?              ?        0.01 
1 1 1 16  27 10 f 18.98464 3.188923  56.19598       16.31534 17.26085      98.5   85.74643       27.27755 39.73550       20.35844 22.50064 4.496465 15.20916 4.485324 7.291476       6.351089 0.03 
1 1 1 16  27 11 o 7.443176 3.208193  1.115593       12.11781 20.07697      -63.4  12.38835       16.40771 -12.41129      17.97346 10.06560 3.966644 7.448655 3.481571 2.616944       5.277840 0.01 
1 1 1 16  27 12 o 6.774765 3.033691  -2.982134      11.82682 9.074647      -163.5 -9.772037      15.98639 5.227047       17.57796 7.170629 3.328626 9.182641 3.908683 -2.012012      5.133961 0.00 
1 1 1 16  27 13 f 11.48573 3.890481  20.99468       14.86073 11.18413      78.3   18.29130       17.52279 27.92010       28.04610 11.13737 4.172098 13.22046 5.193291 -2.083097      6.661582 0.01 
1 1 1 16  28 0  f 10.05960 2.445525  15.35349       6.805528 24.78216      -71.1  71.67179       35.34892 13.18566       6.935272 19.64197 5.938690 9.325401 2.576457 10.31657       6.473497 0.03 
1 1 1 16  28 1  o 24.75343 1.965759  88.72853       13.48335 24.91614      19.1   88.27565       20.66326 89.06435       17.79357 24.05028 3.150867 24.45885 2.645928 -0.4085789     4.114475 0.08 
1 1 1 16  28 2  o 8.097380 2.604845  9.541872       6.689789 15.55933      133.6  -15.08237      16.56981 14.33730       7.312231 6.939734 3.274662 9.696078 2.632237 -2.756344      4.201438 0.01 
1 1 1 16  28 3  o 17.13976 2.690460  44.38121       12.45988 16.08779      -119.2 47.82162       17.65157 40.96457       17.59046 17.23195 3.771342 15.81033 3.984340 1.421617       5.486163 0.03 
1 1 1 16  28 4  o 9.507708 3.481554  12.32911       12.07780 24.32560      108.0  10.06945       15.36551 15.98245       19.53756 9.589264 3.819498 11.09534 4.341637 -1.506076      5.782593 0.03 
1 1 1 16  28 5  o 26.60639 2.320660  104.4056       17.07831 14.41911      -120.2 113.1334       18.97987 67.27943       39.14542 27.59629 2.488383 18.30997 6.311461 9.286324       6.784290 0.04 
1 1 1 16  28 6  o 17.37238 2.575133  45.56971       12.12097 7.958929      -120.2 58.76255       15.61567 25.57341       19.22500 19.55596 2.949721 12.57147 4.417534 6.984484       5.311823 0.01 
1 1 1 16  28 7  o 13.38755 3.105498  28.29860       11.39017 8.842663      20.0   37.71623       14.48694 13.05182       18.43295 15.31456 3.466810 10.43048 4.173758 4.884081       5.425774 0.01 
1 1 1 16  28 8  o 8.193678 3.477638  3.546765       13.84562 7.587338      -109.2 -2.889406      22.60221 7.412615       17.51700 9.208403 4.152699 9.450336 3.955553 -0.2419338     5.735094 0.01 
1 1 1 16  28 9  o 8.604115 3.311415  9.066088       11.22207 17.18785      83.0   6.612309       14.16194 13.20697       18.39718 8.710773 3.593505 10.38021 4.164221 -1.669436      5.500365 0.01 
1 1 1 16  28 10 o 17.96537 2.578225  49.03372       12.57066 23.01337      -54.7  55.10444       16.15864 39.72735       20.00667 18.67479 3.212821 15.04950 4.448532 3.625286       5.487409 0.04 
1 1 1 16  28 11 o 17.71721 2.999928  49.12196       14.32030 17.13099      118.4  77.57283       20.46137 21.80672       20.04885 22.00896 3.440082 11.79292 4.453012 10.21604       5.627031 0.03 
1 1 1 16  28 12 o 9.148646 3.516615  10.77354       12.64498 7.206642      -145.5 5.641313       16.68924 17.69071       19.37528 9.010856 3.821017 11.11195 4.330663 -2.101091      5.775362 0.01 
1 1 1 16  29 0  f 16.88338 2.639398  43.37943       12.04279 16.83171      -66.1  43.10291       18.94639 43.56689       15.59951 15.91711 4.200111 16.43928 3.503590 -0.5221739     5.469560 0.04 
1 1 1 16  29 1  o 21.86399 1.711490  69.14037       10.37151 11.98428      -4.5   34.96698       23.40805 77.48786       11.56909 14.11876 4.879969 23.10936 1.806183 -8.990598      5.203498 0.04 
1 1 1 16  29 2  o 20.52548 2.324046  62.76816       13.09328 19.89316      130.0  63.85482       19.40675 61.86026       17.73883 19.87402 3.628743 19.76204 3.331116 0.1119785      4.925861 0.05 
1 1 1 16  29 3  o 22.36568 1.680364  72.33878       10.42339 19.32197      -73.5  18.27232       18.46886 97.60924       12.62649 11.15822 4.259743 25.96087 1.751058 -14.80266      4.605608 0.06 
1 1 1 16  29 4  o 18.21299 1.913238  48.62426       9.590370 12.84505      164.1  9.005295       16.43650 69.07489       11.80895 9.454212 3.882744 21.71032 1.968222 -12.25610      4.353114 0.03 
1 1 1 16  29 5  o 14.06416 2.292353  29.82705       8.697579 8.408450      54.3   13.90998       15.52837 37.10332       10.49901 10.10617 3.893779 15.62392 2.488583 -5.517752      4.621099 0.02 
1 1 1 16  29 6  o 20.28461 2.484509  62.19479       13.78687 15.93213      -57.9  63.64216       16.53692 58.89576       24.96653 20.16982 3.027961 17.90838 4.864748 2.261438       5.730124 0.04 
1 1 1 16  29 7  o 13.71539 3.829614  31.83198       15.23403 11.40918      -151.8 73.98255       26.24174 10.40595       18.70948 20.26579 4.722498 9.925584 4.115832 10.34021       6.264349 0.02 
1 1 1 16  29 8  o 15.10643 2.995521  36.12847       12.19614 8.549182      35.6   29.35240       15.46555 47.27333       19.83415 13.13122 3.918644 16.41241 4.281347 -3.281199      5.803939 0.01 
1 1 1 16  29 9  o 18.90761 2.410209  54.10435       12.44312 13.74945      54.2   60.06866       15.97729 44.91042       19.83690 19.52942 3.026034 15.89028 4.344460 3.639140       5.294451 0.03 
1 1 1 16  29 10 o 6.762817 3.056215  -3.631168      12.31705 4.257814      41.0   7.104158       16.81443 -16.06219      18.09372 9.149984 3.855413 7.073388 3.362357 2.076596       5.115628 0.00 
1 1 1 16  30 0  o 8.923566 2.766519  12.36476       7.610053 13.49874      143.1  0.8031939      17.11116 15.21544       8.496599 8.382824 3.707430 9.795668 2.899920 -1.412844      4.706865 0.02 
1 1 1 16  30 1  o 9.061697 2.867801  12.75334       8.134808 13.20424      -135.2 7.295114       16.12391 14.61705       9.421820 9.032207 3.788739 9.634976 3.090528 -0.6027699     4.889367 0.02 
1 1 1 16  30 2  o 16.88816 3.349701  46.48537       15.24689 4.505855      45.1   48.02298       17.16451 40.73433       33.19572 16.88272 3.737756 14.33994 5.644843 2.542784       6.770160 0.01 
1 1 1 16  30 3  o 6.352448 2.673415  2.017975       8.069324 8.617598      87.2   -9.856065      19.72381 4.404919       8.843266 7.880282 3.671313 7.053104 2.866420 0.8271780      4.657779 0.01 
1 1 1 16  30 4  o 11.94739 2.734439  22.59835       8.929732 19.26707      12.9   -16.90727      15.68491 41.54384       10.86189 6.390874 3.063174 16.48863 2.430637 -10.09776      3.910375 0.03 
1 1 1 16  30 5  f 9.578071 2.950430  14.54036       8.671789 11.84818      -132.0 14.48806       15.55161 14.56396       10.44667 10.04363 3.889451 9.638365 3.261931 0.4052658      5.076221 0.01 
1 1 1 16  30 6  o 7.779631 2.912767  7.960435       8.538646 17.39892      -167.8 -9.355550      14.15036 17.87592       10.70782 6.614615 3.090898 10.48744 3.286358 -3.872825      4.511518 0.02 
1 1 1 16  30 7  o 11.54645 2.845052  21.37016       9.117609 19.12088      50.9   14.07817       15.05067 25.59766       11.45973 9.897593 3.828085 12.44656 3.258011 -2.548970      5.026815 0.03 
1 1 1 16  30 8  o 8.071345 3.361132  5.572413       12.55254 5.180466      16.8   3.533207       14.48560 11.71995       25.15107 8.154013 3.511052 10.64929 4.606144 -2.495273      5.791722 0.00 
1 1 1 16  30 9  o 7.874997 3.218545  5.953425       11.22538 10.18986      -91.3  9.729643       14.27803 -0.1585676     18.16483 9.063117 3.657074 8.434627 3.769573 0.6284904      5.252035 0.01 
1 1 1 16  31 0  o 11.26239 3.906919  21.99412       15.00962 23.99671      140.0  33.55182       16.95495 -19.88018      32.27266 13.54185 4.116821 9.075765 4.361493 4.466083       5.997570 0.04 
1 1 1 16  31 1  o 19.97107 1.926607  59.31966       10.61664 6.951028      -54.5  47.74857       18.07262 65.41676       13.11886 16.34333 3.992656 20.71840 2.305357 -4.375067      4.610421 0.02 
1 1 1 16  31 2  o 13.15589 2.637310  27.43133       9.355928 7.448561      -5.7   1.022880       16.42437 40.11674       11.38334 8.128738 3.611665 15.97155 2.643394 -7.842811      4.475674 0.02 
1 1 1 16  31 3  o 6.950333 2.827426  4.511481       8.614262 1.094595      -9.4   12.23635       15.44183 1.021396       10.37937 9.510965 3.815249 6.777528 2.945093 2.733437       4.819720 0.00 
1 1 1 16  31 4  o 7.838572 3.063442  7.589775       9.717100 5.957425      31.6   -22.03817      23.05320 13.99104       10.71552 7.562295 3.647326 9.416506 3.298855 -1.854211      4.917869 0.01 
1 1 1 16  31 5  o 12.88336 2.943428  27.06474       10.36224 8.700111      -161.4 25.70483       21.58237 27.47214       11.81287 11.93541 4.592588 12.77037 3.290454 -0.8349543     5.649686 0.02 
1 1 1 16  31 6  o 13.25767 2.702927  28.01315       9.671920 9.655980      155.5  10.99567       16.34883 37.17589       11.99642 9.415117 3.870143 15.16699 2.937144 -5.751877      4.858479 0.02 
1 1 1 16  31 7  o 8.500698 3.073852  10.67381       9.373355 11.42802      67.0   13.03088       15.04941 9.179904       11.98102 9.604939 3.794623 8.531690 3.380970 1.073250       5.082334 0.01 
1 1 1 16  32 0  o 8.330980 3.094230  10.33863       9.597689 6.400475      -12.9  -2.302867      17.25146 16.00527       11.55020 7.784665 3.556518 9.770103 3.424763 -1.985437      4.937390 0.01 
1 1 1 16  32 1  o 13.64719 4.207607  35.84766       17.63164 3.331357      -107.3 35.84766       17.63164 0.000000       0.000000 13.64719 4.207607 ?        ?        ?              ?        0.01 
1 1 1 16  32 2  f 8.589679 3.161194  11.25713       9.977275 2.063495      -143.1 -36.09371      23.48271 21.68792       11.02156 6.803680 3.363506 11.20692 3.298953 -4.403244      4.711291 0.00 
1 1 1 16  32 3  o 5.991683 2.658185  -0.7837435     8.863873 7.436050      -18.3  -16.73865      16.00276 6.277709       10.64620 6.326127 3.048033 7.647468 3.131016 -1.321341      4.369641 0.01 
1 1 1 16  32 4  o 14.12860 2.712228  32.15207       10.31704 6.525650      -112.2 21.43768       17.24339 38.12638       12.87606 10.97763 4.133099 15.07679 3.158097 -4.099156      5.201547 0.02 
1 1 1 16  32 5  o 6.346100 2.749377  1.055785       8.990362 13.87902      157.2  -4.358924      15.26567 3.931027       11.12412 7.223458 3.317065 7.360559 3.120317 -0.1371012     4.554042 0.01 
1 1 1 16  33 0  o 7.784794 3.036909  8.458815       9.535425 7.810582      8.7    11.61308       17.54287 7.136107       11.36012 9.217241 3.913393 7.798989 3.218021 1.418252       5.066587 0.01 
1 1 1 16  33 1  o 7.443828 3.022553  6.514488       9.822770 12.50473      -110.4 10.29530       23.65615 5.726802       10.79762 9.644059 4.306510 7.473610 3.115182 2.170449       5.315110 0.02 
1 1 1 16  33 2  o 7.341552 2.982325  6.144220       9.567921 9.408865      30.4   -22.45165      16.53610 20.53591       11.73106 6.015689 2.943509 10.72435 3.449358 -4.708660      4.534570 0.01 
1 1 1 17  0  0  o 45.27021 2.011677  288.1058       25.32910 115.9484      180.0  288.1058       25.32910 288.1058       25.32910 45.27021 2.011677 45.27021 2.011677 0.000000       0.000000 0.15 
1 1 1 17  0  1  f 48.50734 2.013461  330.5370       27.18022 101.1898      0.0    330.5370       27.18022 330.5370       27.18022 48.50734 2.013461 48.50734 2.013461 0.000000       0.000000 0.13 
1 1 1 17  0  2  o 103.9035 2.215708  1511.013       64.25507 38.09019      180.0  1511.013       64.25507 1511.013       64.25507 103.9035 2.215708 103.9035 2.215708 0.000000       0.000000 0.10 
1 1 1 17  0  3  o 168.1659 4.042634  3964.579       189.6906 14.90024      180.0  3964.579       189.6906 3964.579       189.6906 168.1659 4.042634 168.1659 4.042634 0.000000       0.000000 0.07 
1 1 1 17  0  4  o 95.54263 2.197875  1277.918       58.59921 22.27025      0.0    1277.918       58.59921 1277.918       58.59921 95.54263 2.197875 95.54263 2.197875 0.000000       0.000000 0.05 
1 1 1 17  0  5  o 91.80197 2.193816  1179.974       56.19561 40.89127      180.0  1179.974       56.19561 1179.974       56.19561 91.80197 2.193816 91.80197 2.193816 0.000000       0.000000 0.09 
1 1 1 17  0  6  o 96.94312 2.242184  1315.760       60.65605 32.13392      180.0  1315.760       60.65605 1315.760       60.65605 96.94312 2.242184 96.94312 2.242184 0.000000       0.000000 0.07 
1 1 1 17  0  7  o 16.96126 7.515052  58.20826       37.53251 47.89593      180.0  58.20826       37.53251 58.20826       37.53251 16.96126 7.515052 16.96126 7.515052 0.000000       0.000000 0.02 
1 1 1 17  0  8  f 20.62647 4.831707  68.48501       24.19795 46.48285      180.0  68.48501       24.19795 68.48501       24.19795 20.62647 4.831707 20.62647 4.831707 0.000000       0.000000 0.02 
1 1 1 17  0  9  o 96.52045 2.359825  1304.863       63.55112 63.60191      0.0    1304.863       63.55112 1304.863       63.55112 96.52045 2.359825 96.52045 2.359825 0.000000       0.000000 0.12 
1 1 1 17  0  10 o 161.4000 2.934414  3647.785       132.2245 107.2764      0.0    3647.785       132.2245 3647.785       132.2245 161.4000 2.934414 161.4000 2.934414 0.000000       0.000000 0.33 
1 1 1 17  0  11 o 89.73934 2.422460  1128.692       60.63653 95.97370      180.0  1128.692       60.63653 1128.692       60.63653 89.73934 2.422460 89.73934 2.422460 0.000000       0.000000 0.18 
1 1 1 17  0  12 o 125.2770 2.638893  2198.773       92.27176 57.24704      180.0  2198.773       92.27176 2198.773       92.27176 125.2770 2.638893 125.2770 2.638893 0.000000       0.000000 0.15 
1 1 1 17  0  13 o 33.89586 4.427516  169.3349       39.95145 7.165902      0.0    169.3349       39.95145 169.3349       39.95145 33.89586 4.427516 33.89586 4.427516 0.000000       0.000000 0.01 
1 1 1 17  0  14 o 100.0480 2.514757  1404.050       70.19318 84.87093      0.0    1404.050       70.19318 1404.050       70.19318 100.0480 2.514757 100.0480 2.514757 0.000000       0.000000 0.22 
1 1 1 17  0  15 o 19.90235 5.924347  68.80750       28.66680 62.73056      0.0    68.80750       28.66680 68.80750       28.66680 19.90235 5.924347 19.90235 5.924347 0.000000       0.000000 0.03 
1 1 1 17  0  16 o 49.98377 2.827888  353.7437       39.19998 45.48551      180.0  353.7437       39.19998 353.7437       39.19998 49.98377 2.827888 49.98377 2.827888 0.000000       0.000000 0.06 
1 1 1 17  0  17 o 31.27807 6.089261  153.7516       47.42972 0.2967722     180.0  153.7516       47.42972 153.7516       47.42972 31.27807 6.089261 31.27807 6.089261 0.000000       0.000000 0.00 
1 1 1 17  0  18 o 40.35626 2.934539  232.6039       32.67688 6.490996      0.0    232.6039       32.67688 232.6039       32.67688 40.35626 2.934539 40.35626 2.934539 0.000000       0.000000 0.01 
1 1 1 17  0  19 o 6.702312 4.484858  -7.724190      23.25802 25.47459      180.0  -7.724190      23.25802 -7.724190      23.25802 6.702312 4.484858 6.702312 4.484858 0.000000       0.000000 0.00 
1 1 1 17  0  20 o 7.589128 4.684412  6.604749       19.49616 25.99396      180.0  6.604749       19.49616 6.604749       19.49616 7.589128 4.684412 7.589128 4.684412 0.000000       0.000000 0.01 
1 1 1 17  0  21 o 37.33265 2.546060  199.0595       26.26815 23.07043      0.0    199.0595       26.26815 199.0595       26.26815 37.33265 2.546060 37.33265 2.546060 0.000000       0.000000 0.03 
1 1 1 17  0  22 o 15.50242 5.003016  43.57399       19.13551 26.48900      180.0  43.57399       19.13551 43.57399       19.13551 15.50242 5.003016 15.50242 5.003016 0.000000       0.000000 0.01 
1 1 1 17  0  23 o 16.98035 6.235683  55.99299       27.32772 1.954979      180.0  55.99299       27.32772 55.99299       27.32772 16.98035 6.235683 16.98035 6.235683 0.000000       0.000000 0.00 
1 1 1 17  0  24 o 7.590111 4.880729  1.940276       23.70370 21.16654      180.0  1.940276       23.70370 1.940276       23.70370 7.590111 4.880729 7.590111 4.880729 0.000000       0.000000 0.00 
1 1 1 17  1  0  o 296.7413 3.225562  12328.51       267.4202 50.21215      -172.5 12210.88       374.3613 12451.08       382.1371 294.9976 4.542152 297.8704 4.591779 -2.872833      6.458760 0.39 
1 1 1 17  1  1  o 126.0617 1.949162  2221.814       68.65021 147.6563      -3.2   2228.346       84.98346 2209.546       116.4653 126.2191 2.409897 125.5702 3.322623 0.6489410      4.104561 0.45 
1 1 1 17  1  2  o 7.947349 3.138160  4.805100       10.28801 74.32468      88.9   -8.307963      14.10941 19.69191       15.03341 7.186906 3.257153 12.05629 3.907143 -4.869385      5.086730 0.01 
1 1 1 17  1  3  o 78.19195 1.938463  854.8120       42.34775 59.09666      -143.3 820.7977       58.30375 892.7941       61.61049 76.54033 2.730813 79.82774 2.766603 -3.287415      3.887343 0.12 
1 1 1 17  1  4  o 189.7510 2.578405  5037.457       136.6929 54.45000      65.8   5190.619       240.7011 4964.548       166.0706 192.3184 4.479673 188.3012 3.156667 4.017197       5.480148 0.24 
1 1 1 17  1  5  o 50.09770 1.549029  351.1369       21.65539 32.79464      169.5  353.2184       30.32317 348.9703       30.93673 50.20979 2.166700 49.90236 2.224515 0.3074226      3.105327 0.04 
1 1 1 17  1  6  o 31.76348 2.326834  141.8822       20.50599 62.65261      -82.2  153.3505       39.61432 137.6845       23.96684 32.75882 4.442650 31.24261 2.774521 1.516207       5.237854 0.04 
1 1 1 17  1  7  o 60.41572 1.864158  510.8382       31.42849 67.73817      150.7  513.3771       37.23497 504.5480       58.60780 60.54358 2.204947 59.90005 3.517491 0.6435204      4.151450 0.09 
1 1 1 17  1  8  o 99.71081 1.650262  1389.932       45.97333 64.99148      -24.6  1389.251       65.05966 1390.612       64.97264 99.64853 2.336846 99.69758 2.332572 -0.4904938E-01 3.301779 0.13 
1 1 1 17  1  9  o 72.60969 1.939933  737.8704       39.31904 21.05343      24.2   753.7152       46.77714 699.7214       72.58226 73.35944 2.285055 70.53044 3.696251 2.829002       4.345543 0.03 
1 1 1 17  1  10 o 89.56558 1.664440  1121.655       41.65050 62.89334      -170.5 1095.530       57.93804 1149.595       59.91720 88.44564 2.346716 90.60111 2.369081 -2.155472      3.334610 0.11 
1 1 1 17  1  11 o 93.11900 1.709148  1212.666       44.46609 43.96870      50.3   1223.301       63.07574 1202.159       62.69507 93.44329 2.418068 92.63103 2.424598 0.8122635      3.424284 0.09 
1 1 1 17  1  12 o 66.66129 1.955391  622.3756       36.37881 31.45387      -75.3  616.4929       45.43650 632.8812       60.71939 66.29550 2.457323 67.07050 3.249972 -0.7749939     4.074402 0.04 
1 1 1 17  1  13 o 96.46729 1.733791  1302.214       46.72911 9.850142      -9.5   1302.146       66.02529 1302.282       66.14477 96.35137 2.454683 96.35571 2.459021 -0.4333496E-02 3.474515 0.02 
1 1 1 17  1  14 o 129.7355 2.180625  2359.170       79.04069 35.24068      -82.5  2375.692       133.9618 2350.347       97.89709 129.7294 3.699776 129.3749 2.708376 0.3544922      4.585155 0.12 
1 1 1 17  1  15 o 11.38720 4.323688  13.14967       18.96305 15.99060      142.5  30.42618       26.66876 -4.518538      26.96939 15.19922 5.210523 10.85809 4.732403 4.341125       7.038835 0.00 
1 1 1 17  1  16 o 69.82175 2.087916  684.6484       40.68427 59.45481      174.1  698.3846       73.12799 678.4909       48.96099 70.11114 3.746847 69.42109 2.528565 0.6900482      4.520233 0.11 
1 1 1 17  1  17 o 74.76649 1.745592  783.9193       36.46369 30.27206      27.5   733.0715       50.64874 838.6312       52.53804 72.10828 2.517907 77.15220 2.440401 -5.043922      3.506482 0.07 
1 1 1 17  1  18 o 47.45301 2.218807  317.6875       29.33526 45.75375      -179.0 301.5404       34.80327 357.3086       54.51745 46.11567 2.713213 49.81918 3.949056 -3.703510      4.791301 0.07 
1 1 1 17  1  19 o 33.43936 2.183931  158.2839       20.29199 12.91492      67.1   134.3787       28.57065 182.6173       28.82547 30.50038 3.411121 35.75457 2.910745 -5.254187      4.484215 0.01 
1 1 1 17  1  20 o 26.24468 2.321325  98.12692       16.84579 38.37837      -13.3  98.91975       23.55024 97.29619       24.10658 26.09709 3.303849 25.84335 3.422763 0.2537441      4.757176 0.03 
1 1 1 17  1  21 o 25.53338 2.238863  92.98143       15.81008 69.22288      -154.1 102.0939       22.41448 83.95895       22.30358 26.53272 3.080899 23.91862 3.436057 2.614101       4.615022 0.05 
1 1 1 17  1  22 o 15.65161 3.020751  36.26791       12.73096 25.20552      50.0   41.52437       17.70565 30.64123       18.31859 16.55296 3.894023 14.29114 4.264808 2.261823       5.775119 0.01 
1 1 1 17  1  23 o 19.34375 2.962127  54.90078       15.49980 36.40060      4.7    41.86106       26.55615 61.63800       19.08849 16.52508 5.175017 20.34977 3.482509 -3.824694      6.237682 0.02 
1 1 1 17  1  24 f 9.792268 4.343828  -5.209716      23.66361 56.39931      -151.7 0.000000       0.000000 -5.209716      23.66361 ?        ?        9.792268 4.343828 ?              ?        0.01 
1 1 1 17  2  0  o 108.4434 1.814599  1643.991       54.97873 56.09698      104.7  2015.177       76.62312 1250.103       78.93159 120.0380 2.284705 94.45845 2.994666 25.57955       3.766683 0.17 
1 1 1 17  2  1  o 184.2517 2.177816  4747.445       112.1098 19.50098      -93.0  4810.728       160.1503 4686.634       156.9914 185.3769 3.092155 182.9730 3.070987 2.403900       4.358025 0.10 
1 1 1 17  2  2  o 63.02017 1.411628  555.0527       24.85482 108.8505      -60.4  587.9499       35.40154 523.0741       34.90380 64.81802 1.957101 61.12862 2.046586 3.689400       2.831742 0.18 
1 1 1 17  2  3  o 156.3963 2.250050  3420.831       98.31720 61.16002      98.0   3414.579       166.4794 3424.179       121.8322 156.0855 3.817570 156.4249 2.787695 -0.3394318     4.727059 0.25 
1 1 1 17  2  4  o 134.9481 1.799099  2545.893       67.83172 56.63877      -175.0 2556.411       95.92346 2535.372       95.93362 135.1763 2.539881 134.6181 2.550683 0.5582581      3.599581 0.18 
1 1 1 17  2  5  o 86.04858 2.185283  1036.195       52.49413 14.52278      -28.1  0.000000       0.000000 1036.195       52.49413 ?        ?        86.04858 2.185283 ?              ?        0.03 
1 1 1 17  2  6  f 136.6002 1.833557  2608.833       69.97718 77.50639      26.1   2611.895       98.75328 2605.745       99.17342 136.6237 2.587108 136.4616 2.601202 0.1621704      3.668703 0.22 
1 1 1 17  2  7  o 66.38609 1.833195  616.6606       33.96883 63.76941      169.8  606.4649       40.04689 642.8118       64.13647 65.81203 2.180986 67.64744 3.404403 -1.835403      4.043101 0.09 
1 1 1 17  2  8  o 56.26390 1.999745  443.2775       31.38515 43.33122      -42.8  452.0307       59.78643 439.9477       36.87467 56.64363 3.799795 56.02555 2.361053 0.6180878      4.473591 0.05 
1 1 1 17  2  9  o 143.9087 1.933422  2896.412       77.73642 50.65294      129.5  2859.552       108.5000 2935.290       111.4304 142.9090 2.717434 144.7846 2.754675 -1.875565      3.869455 0.14 
1 1 1 17  2  10 o 56.21255 2.052083  442.6219       32.17433 78.99989      -102.8 411.8506       36.99471 538.1591       65.18576 54.18818 2.449903 61.80477 3.793300 -7.616585      4.515656 0.09 
1 1 1 17  2  11 o 89.70689 1.910890  1125.761       47.89302 27.57292      151.0  1084.386       58.44054 1210.380       83.57497 87.97678 2.379767 92.84058 3.226921 -4.863800      4.009527 0.05 
1 1 1 17  2  12 o 145.8571 1.990387  2977.362       81.11031 38.70586      71.5   2989.508       114.7238 2965.223       114.6908 146.0213 2.812070 145.4250 2.822791 0.5963287      3.984456 0.12 
1 1 1 17  2  13 o 108.8893 1.788671  1659.426       54.41599 57.11244      -30.3  1676.734       76.95762 1642.119       76.95403 109.3560 2.518826 108.2172 2.545214 1.138863       3.580866 0.15 
1 1 1 17  2  14 o 53.81403 1.841901  406.0081       27.65236 66.78491      -155.6 392.1087       38.32335 421.1043       39.93937 52.78792 2.606533 54.70729 2.620656 -1.919376      3.696194 0.10 
1 1 1 17  2  15 o 23.47231 3.893535  79.96136       24.63924 43.06017      122.5  68.46346       50.57793 83.53909       28.21343 21.94674 7.170436 23.89815 4.387149 -1.951412      8.406083 0.03 
1 1 1 17  2  16 o 76.44318 1.746190  818.8890       37.29419 9.739100      -50.3  766.7415       51.00006 878.8235       54.67543 73.81130 2.476580 79.02711 2.479379 -5.215813      3.504393 0.02 
1 1 1 17  2  17 o 29.27063 2.590271  121.6378       20.96460 8.438465      132.9  129.8595       29.07985 112.7402       30.25171 30.05271 3.530624 27.85723 4.001586 2.195484       5.336478 0.01 
1 1 1 17  2  19 o 14.01747 4.434883  28.26525       19.45547 34.92640      -38.2  53.71871       23.37874 -29.06594      35.08675 18.88325 4.496196 10.51014 4.896564 8.373103       6.647715 0.01 
1 1 1 17  2  20 o 21.31125 2.690256  65.46860       15.66194 42.60455      104.3  69.13040       21.54856 61.36794       22.80332 21.63166 3.698260 20.21703 4.175411 1.414627       5.577740 0.03 
1 1 1 17  2  21 o 41.51497 1.707755  243.0791       19.76573 26.00873      173.5  257.4577       27.88254 228.5543       28.02393 42.54725 2.354762 40.02862 2.518573 2.518635       3.447915 0.03 
1 1 1 17  2  22 o 38.09608 1.684620  204.8892       17.88619 22.03247      45.0   209.0446       25.23309 200.6928       25.35715 38.28652 2.370549 37.49027 2.434025 0.7962494      3.397643 0.03 
1 1 1 17  2  23 o 13.88414 4.129937  28.99627       17.20006 3.527089      -65.8  0.000000       0.000000 28.99627       17.20006 ?        ?        13.88414 4.129937 ?              ?        0.00 
1 1 1 17  2  24 o 9.153411 3.858819  2.709869       16.85790 27.27747      124.9  -0.7381068     23.64656 6.273430       24.03964 10.23321 4.446003 11.08171 4.635794 -0.8485003     6.423203 0.01 
1 1 1 17  3  0  o 39.21347 1.743286  215.3778       19.05144 77.22237      37.3   216.4634       22.41426 212.5518       36.16228 39.29264 2.048826 38.81321 3.368075 0.4794235      3.942286 0.09 
1 1 1 17  3  1  o 108.4712 1.589368  1644.591       48.16703 48.87782      -174.6 1646.001       67.97063 1643.169       68.26728 108.4870 2.242501 108.3930 2.254242 0.9400940E-01  3.179689 0.14 
1 1 1 17  3  2  o 106.7152 1.586397  1591.780       47.29869 112.0412      -2.8   1603.228       67.08104 1580.461       66.70149 107.0676 2.242492 106.3045 2.245811 0.7631073      3.173711 0.32 
1 1 1 17  3  3  o 176.4040 2.128431  4351.630       104.9008 107.7043      104.0  4381.872       148.9730 4321.887       147.7390 176.9230 3.013786 175.7084 3.009483 1.214630       4.259095 0.45 
1 1 1 17  3  4  o 82.56585 1.801626  953.0453       41.56004 69.53020      -15.8  909.0267       74.42962 972.9877       50.09739 80.49543 3.316614 83.38396 2.152211 -2.888527      3.953725 0.14 
1 1 1 17  3  5  o 128.9421 1.767215  2324.336       63.66416 60.35734      -40.2  2287.735       88.64910 2363.319       91.48742 127.8759 2.481274 129.9682 2.519495 -2.092262      3.536181 0.17 
1 1 1 17  3  6  o 123.8259 1.750292  2143.588       60.55261 48.43594      126.1  2169.596       85.73451 2117.701       85.53448 124.5273 2.464224 123.0271 2.488453 1.500175       3.502114 0.13 
1 1 1 17  3  7  o 62.43490 1.752339  545.4222       30.53702 47.85286      70.8   523.6452       47.66440 560.5839       39.77113 61.09725 2.799739 63.26468 2.253669 -2.167427      3.594101 0.06 
1 1 1 17  3  8  o 129.7311 2.136351  2354.191       77.43323 50.33104      -153.0 2253.469       133.5221 2405.231       95.04886 126.6927 3.776382 131.0887 2.595199 -4.396057      4.582152 0.13 
1 1 1 17  3  9  o 87.85550 1.634640  1079.163       40.12378 58.40945      -53.0  1118.401       56.79395 1040.065       56.69336 89.37399 2.276322 86.17783 2.356860 3.196152       3.276649 0.10 
1 1 1 17  3  10 f 97.42938 1.691709  1327.348       46.04966 71.92950      84.4   1383.757       65.99362 1273.818       64.28796 99.43092 2.375580 95.36593 2.414766 4.064987       3.387400 0.14 
1 1 1 17  3  11 o 134.6913 2.210494  2539.228       83.18398 59.48084      -93.0  2553.005       100.5619 2509.372       148.0354 134.9968 2.666239 133.5515 3.971814 1.445297       4.783737 0.17 
1 1 1 17  3  12 o 124.0545 1.846817  2153.355       64.00993 10.70699      -31.9  2188.842       90.51083 2117.848       90.53661 124.9736 2.592217 122.9234 2.636202 2.050186       3.697181 0.03 
1 1 1 17  3  13 o 93.55105 1.726674  1224.779       45.13048 56.79776      75.2   1214.496       62.65039 1235.870       65.06641 93.04726 2.411991 93.85131 2.483634 -0.8040466     3.462100 0.13 
1 1 1 17  3  14 o 55.86301 1.873718  437.5578       29.20280 25.04289      114.9  453.4030       41.74081 422.3661       40.87090 56.76488 2.639129 54.77722 2.678689 1.987663       3.760370 0.04 
1 1 1 17  3  15 o 28.65661 2.686335  116.4376       21.25706 33.68657      -80.6  153.0235       29.51501 77.00800       30.64061 32.78605 3.265506 22.81209 4.950034 9.973967       5.930124 0.03 
1 1 1 17  3  16 o 40.50304 2.137369  230.9088       24.10116 53.83397      32.7   221.7998       33.47906 240.7076       34.72335 39.53730 3.054455 41.20070 3.037885 -1.663399      4.307950 0.06 
1 1 1 17  3  17 o 53.64257 1.903348  404.4031       28.48065 53.79845      -71.5  394.3251       40.00885 414.7566       40.55209 52.80354 2.721131 54.16557 2.688055 -1.362030      3.824944 0.08 
1 1 1 17  3  18 o 14.68047 4.113814  31.83933       17.54542 22.12008      81.0   1.270298       23.25965 72.19810       26.72583 10.57224 4.498062 21.99876 4.500186 -11.42652      6.362722 0.01 
1 1 1 17  3  19 o 12.65808 4.010391  22.85271       15.90437 37.11520      41.5   12.27870       20.85453 37.55185       24.58818 11.47312 4.486717 15.99026 4.975332 -4.517138      6.699594 0.01 
1 1 1 17  3  20 o 36.27783 2.152701  186.4882       21.72095 47.70983      -142.3 179.7278       26.01501 202.0484       39.46808 35.48442 2.643053 37.20834 3.852257 -1.723927      4.671790 0.05 
1 1 1 17  3  21 o 22.65806 2.345584  73.55015       14.63408 44.11290      108.7  76.64130       19.87868 69.89286       21.62255 22.90041 3.193702 21.69032 3.700723 1.210085       4.888259 0.03 
1 1 1 17  3  22 o 23.53370 3.078799  80.86248       19.75839 34.89808      -21.2  0.000000       0.000000 80.86248       19.75839 ?        ?        23.53370 3.078799 ?              ?        0.03 
1 1 1 17  3  23 o 6.511280 3.031737  -11.54491      13.41907 52.62277      -124.9 -18.87376      22.94076 -7.732974      16.54483 8.479299 3.953395 7.829692 3.539870 0.6496067      5.306601 0.01 
1 1 1 17  3  24 o 10.77768 4.515855  5.566834       22.86738 18.09565      117.0  5.566834       22.86738 0.000000       0.000000 10.77768 4.515855 ?        ?        ?              ?        0.01 
1 1 1 17  4  0  o 79.15322 1.418458  875.6258       31.36865 52.72798      -77.6  853.9732       43.84021 898.3407       44.90281 78.12447 2.010183 80.12971 2.007295 -2.005234      2.840786 0.12 
1 1 1 17  4  1  o 124.1796 1.693360  2155.612       58.75036 31.66934      -171.6 2149.254       82.92075 2162.021       83.25136 123.9551 2.394351 124.3226 2.396793 -0.3674240     3.387851 0.11 
1 1 1 17  4  2  o 137.3865 3.667985  2646.872       140.6675 92.60763      160.8  0.000000       0.000000 2646.872       140.6675 ?        ?        137.3865 3.667985 ?              ?        0.34 
1 1 1 17  4  3  o 118.1040 2.355144  1951.111       77.71285 83.21477      38.7   1951.111       77.71285 0.000000       0.000000 118.1040 2.355144 ?        ?        ?              ?        0.26 
1 1 1 17  4  4  o 262.8233 2.920501  9669.414       214.4530 76.72210      62.4   9813.165       307.0436 9532.497       299.6559 264.4921 4.155052 260.6929 4.114176 3.799225       5.847299 0.44 
1 1 1 17  4  5  f 166.3851 2.057974  3871.398       95.66767 5.932000      49.5   3900.862       135.8589 3842.418       134.7371 166.9288 2.913038 165.6738 2.910867 1.254959       4.118123 0.02 
1 1 1 17  4  6  o 237.5665 3.115552  7904.028       206.7907 47.64616      -81.9  7923.875       253.1520 7864.227       358.4946 237.7156 3.811649 236.3611 5.428699 1.354492       6.633207 0.25 
1 1 1 17  4  7  o 95.64265 1.618601  1278.785       43.25161 59.71569      59.0   1292.189       60.75183 1265.008       61.59082 96.10951 2.262466 95.08997 2.318304 1.019539       3.239335 0.12 
1 1 1 17  4  8  o 33.55900 4.001014  160.2828       36.77574 41.78789      -101.6 0.000000       0.000000 160.2828       36.77574 ?        ?        33.55900 4.001014 ?              ?        0.03 
1 1 1 17  4  9  o 165.7890 2.092107  3845.122       96.90597 29.78876      -91.8  3822.400       135.8546 3868.659       138.2687 165.1835 2.943723 166.1745 2.978166 -0.9910126     4.187479 0.10 
1 1 1 17  4  10 o 32.14074 2.312626  145.3275       20.62809 47.94061      85.7   172.8591       28.75699 116.1451       29.60660 34.99726 2.969018 28.51179 3.812099 6.485477       4.831891 0.03 
1 1 1 17  4  11 o 115.8645 1.795062  1877.843       58.10864 79.56153      63.1   1918.949       82.06731 1836.515       82.28920 117.0516 2.509471 114.5023 2.572278 2.549301       3.593614 0.20 
1 1 1 17  4  12 o 61.75900 2.759049  535.9149       47.48679 65.50687      -105.8 579.0271       68.29935 495.5723       66.06908 64.03250 3.835308 59.18818 4.019168 4.844318       5.555474 0.09 
1 1 1 17  4  13 o 47.43227 1.926246  315.5423       25.47371 63.87184      97.8   309.1924       34.35440 323.2975       37.96633 46.87033 2.634053 47.90090 2.849782 -1.030575      3.880656 0.08 
1 1 1 17  4  14 o 41.16425 2.053237  238.0624       23.53949 20.92511      -141.8 258.0010       32.19560 215.1623       34.50387 42.77106 2.708142 38.96539 3.197510 3.805668       4.190239 0.02 
1 1 1 17  4  15 o 21.19024 3.415714  64.94295       19.53482 71.60088      -67.3  36.46445       25.50471 105.3610       30.38432 16.06124 5.077277 26.95059 4.169761 -10.88936      6.570057 0.04 
1 1 1 17  4  16 o 93.29815 1.755962  1220.096       45.77191 23.73978      119.8  1206.722       63.47417 1234.585       66.06611 92.60445 2.455488 93.64805 2.527356 -1.043602      3.523769 0.06 
1 1 1 17  4  17 o 42.02549 2.045961  248.7118       23.95047 41.87958      73.8   261.7690       32.58663 233.3718       35.32046 42.98596 2.727390 40.48195 3.147589 2.504013       4.164850 0.05 
1 1 1 17  4  18 o 47.48914 2.128009  318.1093       28.16268 46.51632      171.1  331.1454       45.10777 309.7816       36.05280 48.10803 3.377468 46.70438 2.775450 1.403648       4.371546 0.07 
1 1 1 17  4  19 o 30.11984 2.179602  128.5988       18.21767 27.47902      -149.8 121.8652       23.94612 137.8513       28.06984 29.13037 2.984384 30.91045 3.301353 -1.780073      4.450335 0.03 
1 1 1 17  4  20 o 8.129519 3.466169  0.4153161      13.86353 33.50175      -22.2  -22.03025      17.99408 33.19894       21.74667 7.025184 3.343321 15.00508 4.680624 -7.979892      5.752046 0.01 
1 1 1 17  4  23 o 22.67629 2.623230  74.43359       16.31343 12.50265      30.6   96.42176       29.06408 64.31996       19.71130 25.20440 4.280265 20.76755 3.522955 4.436846       5.543634 0.01 
1 1 1 17  4  24 o 15.30905 4.127937  35.94391       18.05613 33.86265      16.8   15.68071       24.13084 61.72215       27.21730 12.27160 4.818192 19.80066 4.937101 -7.529066      6.898546 0.02 
1 1 1 17  5  0  o 162.3548 1.986038  3685.694       90.08729 98.13658      -42.8  3687.734       127.5899 3683.666       127.2163 162.3231 2.813359 162.2342 2.806657 0.8885193E-01  3.973954 0.42 
1 1 1 17  5  1  o 23.93579 2.525636  81.04378       16.63564 33.96740      105.1  55.49646       36.05929 87.95133       18.75024 19.79225 6.001017 24.92032 2.738088 -5.128071      6.596160 0.02 
1 1 1 17  5  2  o 126.2686 1.958032  2229.309       69.07579 8.837852      -22.3  2146.525       112.9426 2278.779       87.30880 123.7576 3.269306 127.6289 2.448490 -3.871262      4.084539 0.03 
1 1 1 17  5  3  o 115.8195 1.930512  1875.592       62.46904 68.79609      2.6    1870.862       75.51116 1885.849       111.1971 115.6489 2.337000 115.9713 3.435667 -0.3223953     4.155163 0.20 
1 1 1 17  5  4  o 42.00848 2.208918  247.5006       25.83442 89.22866      -105.4 247.5006       25.83442 0.000000       0.000000 42.00848 2.208918 ?        ?        ?              ?        0.09 
1 1 1 17  5  5  o 120.5114 1.721196  2030.337       57.95210 42.70890      166.5  2092.561       82.85300 1970.734       81.08878 122.2982 2.424808 118.6833 2.445459 3.614914       3.443829 0.12 
1 1 1 17  5  6  o 183.8654 2.559880  4730.909       131.5014 37.73514      -111.5 4820.520       162.7399 4562.321       223.2173 185.5164 3.139793 180.2435 4.432589 5.272919       5.431956 0.15 
1 1 1 17  5  7  o 98.57567 1.860362  1358.785       51.23634 65.50619      -50.3  1360.610       62.76429 1355.137       88.70765 98.61749 2.277969 98.29214 3.234621 0.3253479      3.956250 0.14 
1 1 1 17  5  8  f 97.84048 1.645322  1338.392       44.97596 74.08771      152.9  1416.061       64.85449 1266.431       62.42620 100.5985 2.307480 95.13235 2.348701 5.466103       3.292547 0.15 
1 1 1 17  5  9  o 89.93642 1.848997  1131.224       46.46035 37.80226      19.5   1071.162       73.23518 1171.679       60.10353 87.38325 3.004188 91.46786 2.353865 -4.084618      3.816520 0.07 
1 1 1 17  5  10 o 76.81540 1.663354  825.1425       35.69800 23.80570      -38.9  846.0150       49.59063 802.6939       51.42872 77.71156 2.286524 75.67943 2.435471 2.032127       3.340615 0.04 
1 1 1 17  5  11 o 41.71542 2.521475  244.6497       29.25025 98.83880      -171.6 239.8608       53.38876 246.7037       34.96484 40.96994 4.752213 41.83441 3.011642 -0.8644714     5.626146 0.09 
1 1 1 17  5  12 o 37.76287 2.127508  200.3196       22.35564 55.31910      75.2   217.3576       30.35400 180.1218       33.04894 39.26688 2.784876 35.64616 3.358003 3.620724       4.362535 0.05 
1 1 1 17  5  13 o 31.54394 2.432778  140.3693       21.27468 72.19584      -57.5  121.3364       28.51953 164.2486       31.94488 29.13412 3.578821 33.99077 3.409794 -4.856649      4.943142 0.06 
1 1 1 17  5  14 o 25.50114 3.300183  93.12437       22.96218 36.50047      -171.5 95.79607       26.22024 84.33324       47.56252 25.78169 3.749956 23.81662 6.807407 1.965073       7.771934 0.03 
1 1 1 17  5  15 o 81.54097 1.711352  931.4164       38.98755 41.09984      168.9  967.7695       54.53165 893.4039       55.76241 82.98106 2.354496 79.69387 2.507532 3.287193       3.439676 0.10 
1 1 1 17  5  16 o 64.08413 1.984066  576.8474       35.48084 25.92462      -15.2  574.2242       42.74832 582.6556       63.61165 63.85737 2.400330 64.01802 3.570655 -0.1606483     4.302460 0.05 
1 1 1 17  5  17 o 41.27060 2.052510  239.9558       23.59239 53.81142      173.3  268.7578       32.71609 208.7511       34.05343 43.55345 2.701917 38.24471 3.216762 5.308739       4.200942 0.07 
1 1 1 17  5  18 o 34.77487 2.142771  170.9567       20.71753 14.56260      -3.4   176.2035       27.85159 164.4574       30.99840 35.14629 2.861076 33.82379 3.323100 1.322506       4.385060 0.02 
1 1 1 17  5  19 o 27.11583 2.658320  105.1934       19.88063 39.60275      -61.7  76.25512       29.66770 128.7791       26.78386 22.41537 4.876295 29.86327 3.263195 -7.447901      5.867427 0.03 
1 1 1 17  5  20 o 31.26747 4.239237  144.9286       36.08016 30.60464      91.2   144.9286       36.08016 0.000000       0.000000 31.26747 4.239237 ?        ?        ?              ?        0.03 
1 1 1 17  5  21 o 9.437698 3.723711  7.853162       14.47517 37.14868      10.1   29.79163       22.21305 -8.339011      19.08348 14.35015 4.755071 8.467142 3.817335 5.883012       6.097765 0.01 
1 1 1 17  5  22 o 30.55614 2.161482  133.0512       18.33365 20.42583      -142.5 164.3696       31.73570 117.3636       22.46081 33.50498 3.438981 28.47457 2.862078 5.030405       4.474157 0.02 
1 1 1 17  5  23 o 14.54604 4.187168  32.22256       17.93360 30.94060      169.6  24.00518       25.18350 40.67704       25.54422 13.58929 5.018607 16.25646 5.073160 -2.667169      7.136061 0.01 
1 1 1 17  5  24 o 27.42209 3.954612  112.8835       29.42358 16.13564      11.6   112.8835       29.42358 0.000000       0.000000 27.42209 3.954612 ?        ?        ?              ?        0.01 
1 1 1 17  6  0  o 85.46331 2.039948  1021.380       48.70903 29.82117      41.4   0.000000       0.000000 1021.380       48.70903 ?        ?        85.46331 2.039948 ?              ?        0.07 
1 1 1 17  6  1  o 52.76552 1.416709  389.4115       20.86646 42.03120      98.5   376.7717       28.82800 403.3217       30.24201 51.87005 1.992947 53.66735 2.020533 -1.797298      2.838026 0.07 
1 1 1 17  6  2  o 112.2742 1.639305  1762.111       51.42220 32.05466      -107.7 1774.661       73.45344 1750.049       72.01192 112.6344 2.334157 111.8526 2.304345 0.7818451      3.279984 0.10 
1 1 1 17  6  3  o 103.9002 1.597568  1509.015       46.37529 59.93457      -29.1  1518.111       64.92567 1499.540       66.26395 104.1811 2.230575 103.5383 2.290685 0.6427460      3.197296 0.16 
1 1 1 17  6  4  o 172.6356 2.441345  4169.754       117.7526 41.35632      -42.6  4348.861       148.0572 3861.454       194.2495 176.2342 3.006966 165.8295 4.196008 10.40469       5.162202 0.17 
1 1 1 17  6  5  o 202.4417 2.738147  5736.604       154.8701 59.47786      -87.8  5719.855       188.6926 5771.174       271.0921 202.0464 3.342664 202.6320 4.788484 -0.5855408     5.839776 0.27 
1 1 1 17  6  6  o 42.19258 1.942563  249.4758       22.83784 79.22617      -134.5 251.4724       27.14209 244.6351       42.26219 42.33440 2.303446 41.60892 3.673100 0.7254868      4.335611 0.08 
1 1 1 17  6  7  o 75.35732 1.578732  793.8820       33.23874 57.96157      124.8  761.3190       45.20525 832.2074       49.04218 73.73733 2.196722 77.09012 2.279489 -3.352791      3.165700 0.10 
1 1 1 17  6  8  o 44.45272 1.796237  276.7852       22.26268 28.62720      65.5   318.1198       30.25318 227.9644       32.87882 47.62561 2.280253 40.23249 2.945428 7.393120       3.724929 0.03 
1 1 1 17  6  9  o 51.60345 1.734099  372.8049       24.96583 30.61320      -8.6   366.0597       33.67264 381.0396       37.20510 51.08583 2.365628 52.10471 2.563599 -1.018883      3.488300 0.03 
1 1 1 17  6  10 o 67.11788 2.081199  630.9915       38.97961 100.2665      -163.9 634.0270       76.45516 629.9254       45.31083 67.02153 4.102680 67.02912 2.423500 -0.7591248E-02 4.765011 0.15 
1 1 1 17  6  11 f 81.24402 1.675026  923.2759       38.02101 76.08801      -16.7  899.8455       51.70743 950.8566       56.10049 80.12604 2.312187 82.35229 2.440955 -2.226250      3.362212 0.14 
1 1 1 17  6  12 o 118.8186 1.808850  1975.889       60.04788 18.62918      -173.4 1981.390       83.64324 1970.038       86.25818 118.8795 2.518332 118.5235 2.604863 0.3560028      3.623163 0.05 
1 1 1 17  6  13 o 45.09892 1.987939  285.4786       24.98685 38.16476      -61.2  278.0953       33.60047 294.6133       37.37337 44.41830 2.720577 45.68930 2.943430 -1.271004      4.008157 0.05 
1 1 1 17  6  14 o 20.76655 3.366568  62.33361       18.86450 44.89392      89.2   76.19075       24.77236 43.20514       29.10520 22.87427 4.023036 17.39528 5.413168 5.478983       6.744421 0.03 
1 1 1 17  6  15 o 40.90493 2.782627  236.6315       31.61172 59.85624      115.2  236.6315       31.61172 0.000000       0.000000 40.90493 2.782627 ?        ?        ?              ?        0.07 
1 1 1 17  6  16 o 51.72565 1.866157  375.8464       26.92480 20.93209      -83.5  374.8755       35.86532 377.1002       40.75681 51.54578 2.497846 51.62523 2.836610 -0.7945633E-01 3.779628 0.03 
1 1 1 17  6  17 o 15.77878 4.120283  36.97908       18.35747 35.84006      5.5    37.48335       24.26657 36.30439       28.06940 16.04547 4.934269 16.09288 5.345690 -0.4740524E-01 7.274848 0.02 
1 1 1 17  6  18 o 68.06357 1.683500  650.6387       32.01391 8.612203      -6.7   655.4102       44.25792 645.4022       46.36453 68.10783 2.329286 67.54081 2.461136 0.5670166      3.388622 0.02 
1 1 1 17  6  19 o 23.45441 3.111009  79.76427       19.88395 6.941643      -136.4 100.8523       34.72799 69.47932       24.25284 25.78487 5.001133 21.55724 4.177663 4.227623       6.516456 0.01 
1 1 1 17  6  20 o 11.90229 4.106761  19.12021       16.57518 14.57290      -148.7 54.54160       24.90628 -9.039342      22.20695 18.85761 4.734752 9.184633 4.131337 9.672977       6.283774 0.01 
1 1 1 17  6  21 o 10.35298 3.745113  13.34529       13.91596 22.34458      -32.5  3.997044       21.76951 19.80479       18.09603 10.43634 4.391539 12.17453 4.285226 -1.738193      6.135860 0.01 
1 1 1 17  6  22 f 43.19561 1.853821  264.1253       22.32062 28.70505      84.2   291.4233       37.53410 249.1899       27.76315 44.90526 3.009067 41.77261 2.388805 3.132652       3.841988 0.04 
1 1 1 17  6  23 f 39.43694 3.237261  226.8747       35.35535 36.89156      -98.1  226.8747       35.35535 0.000000       0.000000 39.43694 3.237261 ?        ?        ?              ?        0.04 
1 1 1 17  7  0  o 62.23572 1.389174  541.3474       24.15502 53.80798      112.9  549.4319       34.60069 533.6617       33.73641 62.65155 1.979189 61.74629 1.958063 0.9052620      2.784097 0.10 
1 1 1 17  7  1  o 188.3489 2.546412  4964.042       133.9993 44.92705      -75.9  4760.932       220.6717 5082.682       168.6537 184.1722 4.288562 190.4988 3.168786 -6.326614      5.332257 0.25 
1 1 1 17  7  2  o 277.1111 3.047124  10753.16       235.9147 93.85098      -137.6 10951.73       339.5544 10567.87       328.0124 279.3086 4.351251 274.3923 4.278658 4.916321       6.102483 0.57 
1 1 1 17  7  3  o 94.49229 1.777468  1248.350       46.92551 73.47878      -15.9  1298.892       58.99595 1161.301       77.42435 96.36526 2.191245 91.01375 3.049112 5.351517       3.754815 0.18 
1 1 1 17  7  4  o 77.18047 1.506566  832.6517       32.48676 55.68941      162.5  883.9047       46.01595 781.7216       45.87083 79.47150 2.074233 74.72454 2.199558 4.746956       3.023326 0.10 
1 1 1 17  7  5  o 90.13503 2.185415  1136.456       55.03493 19.86300      -70.8  1136.456       55.03493 0.000000       0.000000 90.13503 2.185415 ?        ?        ?              ?        0.04 
1 1 1 17  7  6  o 175.8344 2.484181  4326.980       122.0387 79.77837      110.2  4296.381       147.8660 4392.356       216.1334 175.1345 3.021939 176.8175 4.375078 -1.682968      5.317276 0.31 
1 1 1 17  7  7  o 83.05982 1.592696  964.5264       36.96023 72.40313      -0.4   967.4023       50.57181 961.2289       54.15086 83.12582 2.179398 82.84590 2.341852 0.2799225      3.199070 0.13 
1 1 1 17  7  8  o 210.5734 2.468427  6207.273       145.2228 13.83579      75.2   6209.730       204.5669 6204.776       206.1948 210.3971 3.480045 210.3057 3.509262 0.9132385E-01  4.942229 0.06 
1 1 1 17  7  9  o 75.46747 2.003498  797.3558       42.20609 101.4730      -148.3 805.1379       78.50867 794.1924       50.05458 75.63272 3.726804 75.28335 2.382766 0.3493729      4.423420 0.17 
1 1 1 17  7  10 o 85.89252 1.663738  1031.819       39.92558 74.57330      39.3   1071.008       55.90767 991.0334       57.03582 87.43249 2.290667 84.08683 2.430327 3.345657       3.339707 0.15 
1 1 1 17  7  11 o 42.32488 1.974946  251.2859       23.28964 37.92564      132.3  246.5110       30.76025 257.6999       35.65145 41.85095 2.644233 42.74874 3.004117 -0.8977966     4.002086 0.04 
1 1 1 17  7  12 o 88.63374 1.926757  1099.992       47.71301 65.50237      -68.1  1181.544       78.11114 1051.452       60.26210 91.64958 3.054773 86.55262 2.494633 5.096962       3.943961 0.15 
1 1 1 17  7  13 o 30.16085 2.451138  128.4933       20.47696 33.13520      60.6   137.7149       26.40699 114.5855       32.42979 31.13681 3.075655 28.14225 4.257434 2.994556       5.252181 0.03 
1 1 1 17  7  14 o 32.47977 2.536036  149.1168       22.83101 17.77790      68.7   149.5578       27.18343 148.0606       42.06454 32.44661 3.033813 31.87096 4.879027 0.5756416      5.745339 0.02 
1 1 1 17  7  15 f 32.73811 2.348946  151.3749       21.34231 14.59876      98.6   185.4875       28.74943 109.4972       31.85393 36.16805 2.868551 27.41518 4.300054 8.752867       5.169047 0.01 
1 1 1 17  7  16 o 87.62032 1.977436  1078.073       48.40810 37.95042      -58.6  1120.128       58.75921 989.2350       85.40229 89.18437 2.360251 83.32661 3.677444 5.857765       4.369711 0.11 
1 1 1 17  7  17 o 70.68591 1.678113  701.2150       33.14096 13.19279      -173.5 728.0562       45.79999 671.7145       48.01523 71.84976 2.284449 68.94694 2.496726 2.902824       3.384132 0.03 
1 1 1 17  7  18 o 56.53376 1.742469  449.6076       27.48937 8.185236      90.2   464.8612       38.09333 433.0328       39.70866 57.31285 2.384161 55.25148 2.579472 2.061371       3.512534 0.02 
1 1 1 17  7  19 o 26.94071 2.203943  103.1951       16.44414 37.39663      -123.9 114.2673       21.76218 88.45941       25.10558 28.21416 2.797534 24.50094 3.789764 3.713217       4.710468 0.03 
1 1 1 17  7  20 o 33.37030 1.906153  157.6161       17.69777 13.12699      41.1   169.4541       23.77877 142.9153       26.49837 34.45064 2.487224 31.44664 3.054451 3.004000       3.939029 0.01 
1 1 1 17  7  21 o 29.38175 2.222451  123.1096       18.10874 4.256896      -2.9   116.0728       28.90825 127.6542       23.23167 27.98749 3.794640 29.73754 2.830263 -1.750055      4.733887 0.00 
1 1 1 17  7  22 o 21.46251 3.329804  68.18809       19.32029 8.699179      179.2  71.00339       26.20455 64.83499       28.59812 21.45613 4.514547 20.28745 5.062116 1.168688       6.782784 0.01 
1 1 1 17  7  23 o 15.98101 4.011256  39.22665       17.88018 17.19386      58.2   53.18570       24.24829 22.59199       26.47037 18.42218 4.697396 13.49338 5.111817 4.928805       6.942348 0.01 
1 1 1 17  8  0  o 86.91631 1.466435  1055.934       35.61023 23.66196      -136.4 1091.286       51.37181 1023.236       49.40660 88.33309 2.081568 85.53535 2.067419 2.797745       2.933794 0.06 
1 1 1 17  8  1  o 137.9341 2.053903  2660.857       79.15210 16.35535      89.7   2790.101       138.7482 2598.505       96.37225 141.0879 3.519870 136.2679 2.531323 4.819992       4.335560 0.06 
1 1 1 17  8  2  o 85.63699 1.665735  1025.259       39.85456 97.57163      146.3  1009.096       64.28805 1035.349       50.79269 84.86275 2.714948 86.03742 2.113017 -1.174667      3.440317 0.22 
1 1 1 17  8  3  o 69.22659 1.664526  669.9813       32.19395 122.4092      -32.4  675.7601       39.24425 658.0895       56.29647 69.48230 2.023736 68.48989 2.948918 0.9924088      3.576538 0.21 
1 1 1 17  8  4  f 73.79867 1.498824  761.3055       30.90368 30.15542      63.6   775.2249       43.17765 746.6854       44.25090 74.41913 2.078688 73.02853 2.171207 1.390594       3.005841 0.06 
1 1 1 17  8  5  o 69.35322 1.532308  672.3851       29.69092 61.34788      124.0  654.3547       39.67871 695.3262       44.75708 68.36539 2.079772 70.46008 2.276555 -2.094696      3.083529 0.10 
1 1 1 17  8  6  o 136.4456 1.850392  2603.570       70.53978 42.21409      138.4  2629.619       99.49382 2577.241       100.0249 137.0546 2.598315 135.6782 2.638683 1.376343       3.703227 0.13 
1 1 1 17  8  7  o 126.1377 2.065699  2225.893       72.79858 17.26007      -11.6  2221.059       88.11938 2236.282       129.1967 125.9576 2.504011 126.1813 3.668654 -0.2236862     4.441744 0.05 
1 1 1 17  8  8  o 132.5968 2.697875  2462.581       99.94608 63.36351      110.7  2518.921       145.2939 2411.976       137.7016 133.8599 3.889079 131.0109 3.765927 2.849075       5.413607 0.18 
1 1 1 17  8  9  o 44.87140 2.429942  282.7621       30.34960 49.45424      -59.6  230.5032       55.62132 304.9175       36.21604 40.10237 5.078001 46.56277 2.796776 -6.460403      5.797245 0.05 
1 1 1 17  8  10 o 138.3511 1.907123  2678.431       73.71778 6.247043      10.1   2692.769       103.3296 2663.570       105.2009 138.6089 2.668229 137.8444 2.731616 0.7644806      3.818530 0.02 
1 1 1 17  8  11 o 93.31535 1.688707  1218.378       44.02691 11.58393      176.4  1154.808       59.23644 1296.835       65.80762 90.75195 2.338213 96.15691 2.451541 -5.404953      3.387815 0.03 
1 1 1 17  8  12 o 73.72977 1.670153  760.8696       34.40408 41.65122      9.7    790.5123       47.57431 728.3726       49.81224 75.05648 2.271295 72.01190 2.479530 3.044579       3.362566 0.09 
1 1 1 17  8  13 o 63.05257 2.194775  558.2693       38.60477 15.93715      -6.8   535.1035       49.63748 593.7319       61.41454 61.61058 2.891726 64.79483 3.404446 -3.184254      4.466803 0.03 
1 1 1 17  8  14 o 33.21299 2.224976  155.5256       20.52729 23.09605      170.1  132.2048       26.68658 189.3170       32.12363 30.45226 3.183607 36.49914 3.181925 -6.046875      4.501112 0.02 
1 1 1 17  8  15 o 21.05817 3.096453  63.92723       17.67427 77.02293      -48.6  52.84584       22.34324 82.45428       28.89029 18.88081 4.328259 23.63972 4.539175 -4.758915      6.271996 0.05 
1 1 1 17  8  16 o 23.70661 2.878027  80.56467       18.67230 46.44254      126.2  80.71288       24.15114 80.34444       29.44083 23.51252 3.806462 23.22855 4.698072 0.2839737      6.046572 0.03 
1 1 1 17  8  17 o 45.50726 2.108555  292.1893       26.73587 39.47276      -63.5  278.6445       31.35390 328.2809       51.18087 44.33770 2.541741 47.70079 3.873663 -3.363098      4.633110 0.06 
1 1 1 17  8  18 o 65.83190 1.632079  608.8269       30.01845 17.58945      54.8   622.1688       41.25661 593.8175       43.75880 66.35264 2.228647 64.75378 2.423015 1.598854       3.292092 0.04 
1 1 1 17  8  19 o 21.82296 2.443294  68.32159       14.64162 26.17715      129.2  80.20759       19.48228 52.89566       22.19462 23.51170 3.036668 18.67581 4.336954 4.835892       5.294386 0.02 
1 1 1 17  8  20 o 22.67484 2.636214  74.20806       16.38973 26.84816      105.5  55.28639       23.97371 90.81227       22.45766 18.96356 4.577427 24.90283 3.309653 -5.939276      5.648597 0.02 
1 1 1 17  8  21 o 40.51484 2.235801  233.7339       25.20990 50.81016      -90.0  287.6038       35.28853 177.5849       36.02731 44.70316 2.840115 34.67524 3.779915 10.02792       4.728003 0.07 
1 1 1 17  8  22 o 15.59777 4.064195  37.28982       17.88668 24.89913      -35.3  54.80896       23.46043 12.96891       27.64200 18.78610 4.524100 12.45721 5.065893 6.328884       6.791962 0.01 
1 1 1 17  8  23 o 32.12415 2.656504  148.9751       23.62960 56.68155      142.8  140.2498       31.49807 160.2064       35.73634 30.67881 3.752856 32.68285 3.996685 -2.004044      5.482465 0.06 
1 1 1 17  9  0  o 236.2895 2.653973  7815.315       175.2071 50.66377      122.1  7862.141       249.5517 7769.795       246.0462 236.7527 3.772721 235.3661 3.741639 1.386658       5.313500 0.34 
1 1 1 17  9  1  o 88.10151 1.666019  1085.161       41.00854 58.66497      -44.3  1075.745       67.06954 1090.782       51.82452 87.61607 2.743255 88.30865 2.100493 -0.6925812     3.455071 0.15 
1 1 1 17  9  2  o 51.33566 1.700336  368.8579       24.35370 37.80092      104.9  368.9008       29.53193 368.7669       43.05560 51.31517 2.064060 51.22262 3.021976 0.9255219E-01  3.659602 0.05 
1 1 1 17  9  3  o 117.6154 1.944888  1934.631       63.91011 45.19704      -46.1  1919.840       77.89149 1965.102       111.8006 117.1321 2.380143 118.3552 3.384481 -1.223022      4.137608 0.14 
1 1 1 17  9  4  o 123.3459 1.965963  2127.864       67.75026 33.19949      -174.5 2144.615       112.4286 2118.312       84.89600 123.6606 3.256963 123.0267 2.469886 0.6339111      4.087560 0.10 
1 1 1 17  9  5  o 157.5129 1.996087  3470.315       87.84286 14.36940      -154.3 3541.621       125.5465 3401.926       122.9513 159.0208 2.825788 155.8534 2.823619 3.167435       3.994734 0.06 
1 1 1 17  9  6  o 68.75054 1.951634  661.6789       37.44947 47.16900      17.6   730.6589       72.19106 636.2812       43.80450 72.07352 3.596426 67.38651 2.330177 4.687004       4.285324 0.08 
1 1 1 17  9  7  o 69.21180 1.575848  669.7878       30.47230 64.14590      -133.9 658.8665       41.18086 683.0043       45.30202 68.58463 2.151768 69.81535 2.325747 -1.230728      3.168470 0.10 
1 1 1 17  9  8  o 103.9151 1.930004  1510.665       56.03346 9.027482      -115.6 1530.413       68.06757 1469.148       98.69450 104.5574 2.330101 102.2555 3.459563 2.301842       4.171084 0.02 
1 1 1 17  9  9  o 100.0411 2.528981  1402.962       70.62958 27.59863      -109.5 1403.835       100.7255 1402.116       99.06577 99.89212 3.615050 99.84206 3.557081 0.5006409E-01  5.071628 0.07 
1 1 1 17  9  10 o 64.83108 1.683968  588.4037       30.47615 39.63376      -8.6   585.9714       40.38650 591.6206       46.44546 64.64381 2.239520 64.91692 2.565847 -0.2731094     3.405734 0.06 
1 1 1 17  9  11 o 28.29201 2.376780  112.9956       18.61374 40.87693      21.9   109.3068       23.46524 119.2563       30.56948 27.72261 3.081573 28.82796 3.895011 -1.105347      4.966609 0.03 
1 1 1 17  9  12 o 41.38898 2.178610  240.8380       25.10400 39.07957      -161.6 247.4057       29.37633 223.0553       48.33794 41.90648 2.520681 39.41650 4.468059 2.489975       5.130046 0.05 
1 1 1 17  9  13 o 31.00173 2.273972  135.6068       19.55915 15.67005      -127.9 147.0533       24.89663 117.1520       31.61247 32.21254 2.793937 28.46671 4.092214 3.745831       4.955028 0.02 
1 1 1 17  9  14 f 32.00481 2.453882  144.8396       21.77482 20.39963      -37.9  164.6179       31.03983 125.6751       30.55441 33.97404 3.312107 29.53825 3.789546 4.435791       5.032963 0.02 
1 1 1 17  9  15 o 25.11006 2.793234  90.02135       19.26465 35.28513      35.1   87.70148       24.89673 93.48296       30.41221 24.57184 3.744751 25.19603 4.484614 -0.6241951     5.842511 0.03 
1 1 1 17  9  16 o 34.71217 2.182836  170.2376       21.06247 62.35342      157.1  192.2819       27.72182 140.1351       32.39478 36.79103 2.716076 31.10507 3.806887 5.685953       4.676479 0.07 
1 1 1 17  9  17 o 32.17202 2.109114  146.4521       18.85331 32.89387      26.5   152.8940       24.80339 137.6373       29.01429 32.73558 2.736968 30.86293 3.422288 1.872652       4.382129 0.04 
1 1 1 17  9  18 f 22.37151 2.935214  72.41707       17.90407 19.14098      -116.7 82.34413       20.89284 44.97391       34.73795 23.79934 3.225024 17.59928 5.948267 6.200058       6.766289 0.02 
1 1 1 17  9  19 o 27.95407 2.061570  110.9823       15.98776 25.13075      125.2  130.1492       21.26251 86.04812       24.25139 30.16035 2.547078 24.12763 3.716748 6.032721       4.505754 0.03 
1 1 1 17  9  20 o 26.16716 2.788435  98.97881       20.07213 20.70613      174.4  109.4461       26.49055 84.86796       30.75752 27.25528 3.564109 23.43867 4.856627 3.816607       6.024093 0.02 
1 1 1 17  9  21 o 21.46991 2.680104  66.93213       15.72739 42.94821      -88.2  92.75510       25.66360 51.40137       19.90265 24.90740 3.808713 18.36238 3.993447 6.545017       5.518506 0.03 
1 1 1 17  9  22 o 27.70575 2.834330  111.4822       21.63088 22.63980      81.3   97.91135       28.32434 130.4721       33.50566 25.41284 4.131038 29.37157 4.202648 -3.958733      5.893023 0.02 
1 1 1 17  9  23 o 32.61801 2.705656  153.8616       24.43537 17.22296      86.1   153.1786       33.78223 154.6109       35.38729 32.00037 3.856164 32.05022 4.041578 -0.4985046E-01 5.586085 0.02 
1 1 1 17  10 0  f 74.40752 2.005516  774.9318       41.65409 10.19646      -46.5  0.000000       0.000000 774.9318       41.65409 ?        ?        74.40752 2.005516 ?              ?        0.02 
1 1 1 17  10 1  o 88.83444 1.754674  1103.456       43.55005 28.49563      -130.3 1090.687       53.26074 1129.217       75.65001 88.29746 2.158978 89.73149 3.021853 -1.434029      3.713863 0.07 
1 1 1 17  10 2  o 98.35831 1.805874  1352.837       49.62602 38.98088      42.8   1369.919       61.12615 1319.807       84.99805 98.95219 2.211011 96.99991 3.140506 1.952278       3.840748 0.10 
1 1 1 17  10 3  o 26.36600 2.220402  97.94992       16.20450 80.17690      -109.4 93.32757       18.75444 111.5658       32.18816 25.68290 2.651746 27.86405 4.270596 -2.181154      5.026902 0.06 
1 1 1 17  10 4  o 126.3730 2.020357  2233.972       71.33348 76.38573      147.0  2210.869       86.23903 2284.025       126.9355 125.6773 2.456045 127.5494 3.565499 -1.872108      4.329543 0.24 
1 1 1 17  10 5  o 84.64268 2.257150  1003.320       53.33015 64.12421      -29.3  0.000000       0.000000 1003.320       53.33015 ?        ?        84.64268 2.257150 ?              ?        0.13 
1 1 1 17  10 6  o 39.25524 1.795698  215.9755       19.64220 43.21313      46.0   238.8044       25.47492 182.5058       30.84583 41.24842 2.218686 35.94818 3.101505 5.300240       3.813385 0.04 
1 1 1 17  10 7  o 116.5268 1.726033  1899.058       56.19347 31.03465      94.1   1884.485       77.78355 1914.966       81.27020 116.0160 2.399712 116.9407 2.487453 -0.9247284     3.456304 0.09 
1 1 1 17  10 8  o 42.51942 1.797562  253.3608       21.30596 71.90249      -105.5 267.1786       28.01096 234.3916       32.81948 43.62198 2.306524 40.78544 2.899052 2.836540       3.704667 0.08 
1 1 1 17  10 9  o 49.32024 2.322644  341.4603       31.91515 50.78900      67.6   325.9892       59.53693 347.6986       37.80600 47.86280 4.505216 49.72399 2.731843 -1.861191      5.268770 0.06 
1 1 1 17  10 10 o 28.85527 2.552223  117.6600       20.36376 27.58711      142.7  111.8845       22.61218 142.4460       46.84349 28.08048 2.925047 31.20217 5.578219 -3.121695      6.298605 0.02 
1 1 1 17  10 11 f 23.13008 3.154229  76.62836       19.85308 17.31383      151.4  79.07697       22.09035 66.34367       45.27299 23.44349 3.477920 21.50705 6.760023 1.936445       7.602226 0.01 
1 1 1 17  10 12 o 37.31135 2.000965  195.6937       20.78260 15.55888      -96.8  195.7510       26.77600 195.6069       32.96054 37.23878 2.589727 37.12224 3.209460 0.1165428      4.123993 0.02 
1 1 1 17  10 13 f 84.80766 1.670183  1007.545       39.57399 24.18215      173.4  992.5600       53.12343 1026.229       59.32006 84.04643 2.264393 85.40963 2.488555 -1.363197      3.364578 0.07 
1 1 1 17  10 14 o 53.70194 2.200539  405.8312       32.94648 29.17117      39.6   456.6140       58.97551 382.7926       39.72300 56.58695 3.751487 52.04683 2.741391 4.540123       4.646384 0.05 
1 1 1 17  10 15 o 39.13826 1.964723  215.7038       21.41522 45.47062      -110.4 215.9034       27.47289 215.3946       34.18789 39.05423 2.531464 38.86243 3.176387 0.1918030      4.061741 0.06 
1 1 1 17  10 16 o 29.22774 2.330839  121.2108       18.87591 46.73539      63.4   126.9585       24.02052 111.9309       30.52133 29.78829 2.923826 27.63898 4.074572 2.149309       5.015067 0.05 
1 1 1 17  10 17 o 11.38260 3.840219  17.60004       14.47881 39.41719      -134.6 19.73713       17.52427 13.00335       25.70102 12.18437 4.221804 12.37985 4.936886 -0.1954718     6.495881 0.01 
1 1 1 17  10 18 o 8.513597 3.440140  4.893521       12.65395 14.36423      -101.2 2.519422       15.25511 10.13001       22.65614 8.805170 3.688828 11.44069 4.610168 -2.635524      5.904329 0.00 
1 1 1 17  10 19 o 32.71375 2.502148  153.0416       22.69581 28.06369      70.2   145.9599       27.55552 167.9790       40.01982 31.72984 3.149893 33.52598 4.376917 -1.796139      5.392516 0.03 
1 1 1 17  10 20 o 17.02361 3.341196  43.27534       15.32381 4.393192      -116.5 80.47560       23.36005 15.17592       20.30249 23.22851 3.725383 11.66808 4.463290 11.56043       5.813728 0.00 
1 1 1 17  10 21 o 30.54186 2.618056  134.4729       22.12481 24.96022      148.2  140.1925       28.96533 126.4617       34.28034 30.86329 3.416247 28.82848 4.394896 2.034811       5.566494 0.03 
1 1 1 17  10 22 o 9.354834 3.929935  3.504014       17.38828 10.78843      53.8   -10.31440      22.95824 22.09546       26.62968 9.133239 4.145422 13.41054 5.116122 -4.277304      6.584772 0.00 
1 1 1 17  11 0  o 43.66939 1.938689  267.2552       23.59458 55.90503      139.9  278.6281       31.47039 252.6560       35.65570 44.54099 2.539421 42.35608 3.033100 2.184917       3.955800 0.07 
1 1 1 17  11 1  o 198.9766 2.684061  5544.042       149.2126 9.538383      39.3   5538.414       182.5430 5555.375       259.0245 198.7567 3.287250 198.6994 4.665880 0.5729675E-01  5.707578 0.06 
1 1 1 17  11 2  o 52.37437 1.707843  383.9777       24.95725 47.36229      24.7   384.8738       29.95556 381.9440       45.12587 52.41201 2.049622 52.11166 3.113613 0.3003464      3.727672 0.07 
1 1 1 17  11 3  o 32.59435 1.803377  149.0317       16.35851 38.64737      -166.9 141.3701       21.51550 159.5287       25.18409 31.68484 2.449470 33.64301 2.701999 -1.958174      3.647013 0.03 
1 1 1 17  11 4  o 71.68887 1.869217  719.3306       37.40690 35.95874      66.3   644.9125       68.24383 751.2929       44.72427 67.68904 3.621748 73.23938 2.188140 -5.550339      4.231431 0.07 
1 1 1 17  11 5  o 86.59605 1.566216  1048.545       37.89314 42.45251      65.7   1064.677       52.60596 1031.148       54.62926 87.22264 2.158713 85.79919 2.280955 1.423447       3.140509 0.09 
1 1 1 17  11 6  o 64.84256 1.721151  588.4716       31.15342 57.60125      -111.6 589.3396       46.76056 587.7788       41.77496 64.81313 2.587495 64.75493 2.312759 0.5819702E-01  3.470445 0.09 
1 1 1 17  11 7  o 62.24913 1.601593  542.2739       27.83143 42.97083      117.6  535.0933       37.11705 551.4965       42.06482 61.79089 2.153290 62.70724 2.405451 -0.9163551     3.228444 0.07 
1 1 1 17  11 8  o 87.39643 1.618176  1068.370       39.51212 30.84371      -15.1  1110.443       55.05410 1023.678       56.74124 89.05139 2.212779 85.45295 2.378941 3.598442       3.248962 0.07 
1 1 1 17  11 9  f 50.87654 2.762352  364.1963       39.11789 86.56847      134.8  365.5204       57.26297 363.0378       53.56419 50.75771 4.072087 50.63160 3.814590 0.1261139      5.579694 0.12 
1 1 1 17  11 10 o 19.48372 2.975370  54.54826       15.68382 11.24894      -122.9 37.16449       18.84674 93.70045       28.28409 15.92935 4.182257 25.44083 4.120023 -9.511487      5.870764 0.01 
1 1 1 17  11 11 o 18.75928 3.544664  51.25722       17.89752 53.04794      -72.8  64.99533       19.79358 -10.32013      41.90554 21.20047 3.461004 13.22081 5.826415 7.979661       6.776847 0.03 
1 1 1 17  11 12 o 42.61148 2.063351  255.2729       24.49163 53.94928      125.8  255.0814       27.97007 255.9025       50.71054 42.55357 2.361857 42.20499 4.363395 0.3485794      4.961611 0.08 
1 1 1 17  11 13 o 26.52842 3.347505  101.0434       24.25962 10.48534      -156.8 105.0537       43.68200 99.25484       29.17208 26.39791 6.052187 26.10764 4.137116 0.2902699      7.331078 0.01 
1 1 1 17  11 14 o 83.70173 1.669002  982.2770       39.03032 24.66796      -99.4  1006.381       53.17354 954.1199       57.47102 84.56673 2.252538 82.26933 2.503258 2.297409       3.367526 0.07 
1 1 1 17  11 15 o 50.65011 1.756493  360.5734       24.81874 3.506956      -0.3   371.8390       32.27091 344.2626       38.83033 51.33570 2.255497 49.24880 2.834017 2.086906       3.622005 0.01 
1 1 1 17  11 16 o 26.04868 2.369628  96.59209       17.05697 35.77265      42.5   109.6273       21.19088 72.60633       28.74530 27.67261 2.778421 21.91100 4.826258 5.761618       5.568877 0.04 
1 1 1 17  11 17 o 66.85804 1.863156  629.9044       34.76883 30.53880      -100.5 626.5792       51.82022 632.6270       46.88975 66.31921 2.803041 66.76382 2.518286 -0.4446030     3.768130 0.08 
1 1 1 17  11 18 o 56.13564 1.802975  444.5103       28.24070 22.90201      105.8  446.0170       32.99370 440.3814       54.61663 56.13157 2.107585 55.10631 3.566578 1.025253       4.142752 0.05 
1 1 1 17  11 19 o 11.82201 3.815134  20.06951       14.34297 26.40394      42.6   49.71001       20.15888 -10.31857      20.41152 18.06581 4.089489 8.594556 3.904004 9.471257       5.653774 0.01 
1 1 1 17  11 20 o 20.53675 2.815585  61.57172       15.73030 23.94480      11.6   83.37838       24.82757 46.94736       20.33190 23.54399 3.911559 17.47037 4.214455 6.073627       5.749950 0.02 
1 1 1 17  11 21 o 11.45331 4.154311  16.97997       17.13803 28.14691      159.2  10.85867       22.07892 26.25865       27.18312 11.27176 4.547886 14.06144 5.210218 -2.789688      6.915898 0.01 
1 1 1 17  11 22 o 8.082505 3.597037  -4.583938      16.35974 7.519984      -78.0  -9.374816      21.17910 2.503643       25.76018 8.794868 3.987763 10.90958 4.689663 -2.114713      6.155907 0.00 
1 1 1 17  12 0  o 79.97260 1.712049  894.3810       38.25324 29.99772      -149.5 894.6033       46.91142 893.9399       66.08514 79.93358 2.102402 79.81362 2.968750 0.1199570      3.637797 0.07 
1 1 1 17  12 1  o 32.33995 2.443587  147.2492       21.91557 34.79719      68.0   147.2492       21.91557 0.000000       0.000000 32.33995 2.443587 ?        ?        ?              ?        0.03 
1 1 1 17  12 2  o 39.15102 1.642003  214.7153       17.92102 11.24314      140.2  216.3173       24.72741 212.9428       26.00946 39.24862 2.264599 38.92739 2.403188 0.3212357      3.302078 0.01 
1 1 1 17  12 3  o 69.70802 2.262761  680.8544       44.01052 30.12906      140.1  681.9610       67.86460 680.0513       57.81649 69.61938 3.500239 69.59004 2.980581 0.2934265E-01  4.597340 0.06 
1 1 1 17  12 4  o 44.61354 1.636002  278.7178       20.35754 46.97754      50.4   284.4195       26.80151 270.9421       31.29863 45.03026 2.136408 43.90778 2.562504 1.122482       3.336266 0.06 
1 1 1 17  12 5  o 96.19952 1.604381  1294.192       43.12125 99.13985      -128.6 1290.375       59.95757 1298.281       62.06218 96.00850 2.235236 96.29556 2.306800 -0.2870636     3.212103 0.24 
1 1 1 17  12 6  o 24.39649 2.295839  84.07093       15.46480 15.03986      21.0   84.62401       19.04233 82.99946       26.50439 24.40534 2.846055 23.95588 4.107785 0.4494534      4.997392 0.01 
1 1 1 17  12 7  f 43.53038 1.746218  265.5318       21.19431 42.16094      -6.1   270.7106       27.49375 257.9470       33.27295 43.90912 2.248626 42.79766 2.798005 1.111462       3.589589 0.05 
1 1 1 17  12 8  o 52.47374 2.095505  386.2010       30.65966 25.30544      -169.5 387.8641       37.98049 383.0898       51.94675 52.53057 2.595882 52.05895 3.593563 0.4716187      4.433091 0.04 
1 1 1 17  12 9  o 35.77735 2.695474  180.6688       26.74535 42.94095      -6.8   211.5970       51.36497 169.1645       31.32712 38.31987 4.910391 34.52365 3.287463 3.796211       5.909260 0.04 
1 1 1 17  12 10 o 49.62144 1.741862  345.2188       24.11126 31.33808      107.1  359.5558       31.29792 324.2880       37.81646 50.58632 2.219885 47.94599 2.835709 2.640327       3.601268 0.05 
1 1 1 17  12 11 o 23.56450 2.614151  78.99933       16.92153 12.89184      130.2  79.87333       20.58740 77.17931       29.70880 23.59023 3.206557 22.85259 4.805727 0.7376404      5.777284 0.01 
1 1 1 17  12 12 o 21.90886 4.880635  71.34855       29.10934 12.73813      -56.9  69.51381       43.97569 72.77943       38.83547 21.69946 6.636707 22.04033 6.099725 -0.3408737     9.014019 0.01 
1 1 1 17  12 13 o 25.50490 2.661873  92.64404       18.68911 29.81733      -61.2  90.41543       20.76050 102.1700       42.92149 25.12406 3.017927 25.97271 6.030891 -0.8486500     6.743852 0.03 
1 1 1 17  12 15 o 62.08637 1.680098  541.6243       29.11671 37.53050      144.2  572.7552       39.13386 503.0207       43.57824 63.71573 2.201650 59.58139 2.624309 4.134342       3.425530 0.08 
1 1 1 17  12 16 o 7.607463 3.310612  -1.884960      13.15613 52.10568      -7.7   -2.285923      15.13808 -0.6473872     26.59522 8.130035 3.544434 10.98883 4.744726 -2.858795      5.922452 0.01 
1 1 1 17  12 17 o 33.45607 1.957066  158.4010       18.21339 40.21923      -170.5 160.1348       22.62878 155.2118       30.69113 33.52281 2.432624 32.69364 3.410069 0.8291740      4.188822 0.05 
1 1 1 17  12 19 o 34.79417 2.033729  172.0594       19.68398 22.74367      -63.1  217.1352       30.46162 139.7437       25.79216 38.80535 2.829074 31.01990 3.013973 7.785444       4.133726 0.03 
1 1 1 17  12 20 o 23.69263 3.077136  82.41642       19.88831 35.46082      76.4   71.90096       25.44066 98.94259       31.89335 21.59627 4.366651 25.26576 4.690761 -3.669491      6.408656 0.03 
1 1 1 17  12 21 o 35.04813 2.466195  176.6237       23.99505 20.35648      172.7  172.0658       31.47221 182.9512       37.08192 34.19291 3.336843 34.97648 3.858743 -0.7835732     5.101413 0.02 
1 1 1 17  12 22 o 25.30287 2.934554  93.82503       20.36118 33.64170      -88.8  83.01553       26.31769 109.9426       32.13620 23.22515 4.210834 26.66120 4.472468 -3.436058      6.142808 0.03 
1 1 1 17  13 0  o 45.53699 1.527565  290.2674       19.40706 50.42644      63.1   306.3814       27.70452 274.7418       27.19406 46.74176 2.127034 44.25041 2.206573 2.491352       3.064839 0.07 
1 1 1 17  13 1  o 46.23194 1.932567  299.5527       24.90741 13.62669      107.6  315.2948       52.42400 294.9632       28.30633 47.18790 4.014463 45.85222 2.216156 1.335674       4.585549 0.02 
1 1 1 17  13 2  f 88.66170 1.533545  1099.200       37.98774 89.36340      -113.2 1129.088       54.14616 1070.229       53.30919 89.81609 2.157758 87.44182 2.182087 2.374268       3.068782 0.23 
1 1 1 17  13 3  o 10.33136 3.754175  12.26586       14.00419 41.39851      81.3   17.68837       16.07983 -4.764751      28.49681 11.76123 4.045466 11.21296 4.876103 0.5482759      6.335786 0.01 
1 1 1 17  13 4  o 124.3894 1.753598  2164.436       60.94303 39.21880      -143.6 2109.663       84.14571 2224.864       88.38327 122.7246 2.454085 126.0230 2.510207 -3.298378      3.510509 0.13 
1 1 1 17  13 5  o 90.89894 1.591114  1155.605       40.40834 79.77903      -113.3 1110.876       54.83532 1208.757       59.77583 89.07435 2.203418 92.90609 2.302876 -3.831741      3.187207 0.20 
1 1 1 17  13 6  o 43.57430 1.722433  266.0585       20.92797 84.64185      9.5    276.3586       27.57839 252.0739       32.13452 44.36570 2.232072 42.31072 2.733003 2.054985       3.528661 0.11 
1 1 1 17  13 7  o 112.7849 1.983409  1780.952       62.49914 55.62010      86.7   1827.937       76.73820 1688.383       107.7128 114.2030 2.405044 109.4958 3.525536 4.707222       4.267745 0.18 
1 1 1 17  13 8  o 73.95778 1.596360  765.3782       32.98570 66.28738      158.9  783.0958       44.84304 744.4888       48.69194 74.72739 2.150087 72.82626 2.396349 1.901138       3.219528 0.14 
1 1 1 17  13 9  f 56.71615 2.496648  452.3997       39.46476 74.85665      8.8    0.000000       0.000000 452.3997       39.46476 ?        ?        56.71615 2.496648 ?              ?        0.14 
1 1 1 17  13 10 o 43.76527 1.807909  268.8308       22.05875 10.33948      73.6   284.9139       28.41254 244.4270       34.99875 44.99858 2.267264 41.54564 3.036163 3.452942       3.789297 0.02 
1 1 1 17  13 11 o 41.47623 2.488821  242.7409       28.70790 51.39843      148.6  300.3990       55.86921 222.0557       33.46356 45.69928 4.431301 39.56108 3.051121 6.138195       5.380127 0.08 
1 1 1 17  13 12 o 38.40790 1.880367  207.4495       20.11648 24.46619      -71.8  221.2038       25.38557 184.2342       32.98038 39.59937 2.304456 35.92790 3.323239 3.671467       4.044061 0.03 
1 1 1 17  13 13 o 42.71493 1.843496  256.5846       21.94872 19.23594      115.6  276.5700       28.21768 225.9704       34.92418 44.27250 2.289042 39.81627 3.165498 4.456223       3.906416 0.03 
1 1 1 17  13 14 o 86.90938 1.913481  1061.794       46.46241 24.85181      146.8  1121.393       56.52729 937.6725       81.57530 89.17336 2.270731 80.94814 3.616085 8.225220       4.269928 0.08 
1 1 1 17  13 15 o 31.06694 2.300249  137.0276       19.82405 46.36269      -30.9  140.9461       22.16252 121.3436       44.33951 31.45494 2.543529 28.04945 5.847661 3.405485       6.376886 0.06 
1 1 1 17  13 16 o 34.83663 1.982110  171.6956       19.21228 19.45404      -14.8  162.5260       23.62483 189.6016       33.01361 33.75790 2.523104 36.22509 3.298039 -2.467190      4.152483 0.03 
1 1 1 17  13 17 o 30.07273 2.024987  128.3444       16.91479 23.42362      159.3  136.7405       21.07305 113.1371       28.36064 30.93305 2.458549 27.69267 3.762813 3.240383       4.494800 0.03 
1 1 1 17  13 18 o 11.34860 3.888492  17.66444       14.85213 10.92437      116.8  16.72342       18.80449 19.22488       24.21511 11.69590 4.333525 12.82427 4.881980 -1.128373      6.527876 0.00 
1 1 1 17  13 19 o 22.52194 2.584489  73.45916       15.96833 12.17079      -67.6  106.5433       24.67220 49.61036       20.94746 26.88728 3.357315 17.93266 4.246887 8.954618       5.413651 0.01 
1 1 1 17  13 20 o 23.85457 2.970611  83.44379       19.37053 18.95726      -78.7  78.47039       24.67117 91.43739       31.27770 22.68457 4.040850 24.14644 4.805356 -1.461876      6.278528 0.02 
1 1 1 17  13 21 o 21.48110 3.284327  68.78939       19.08609 7.325803      -138.9 81.08672       24.49516 49.78640       30.44991 23.06396 3.942892 17.59280 5.545922 5.471161       6.804679 0.01 
1 1 1 17  14 0  o 193.2788 2.652877  5234.884       143.2558 21.68064      20.7   5045.480       246.4864 5331.495       176.0404 189.1337 4.664588 194.9067 3.232770 -5.773026      5.675313 0.14 
1 1 1 17  14 1  o 94.57973 1.554377  1250.993       41.07384 51.24217      -155.8 1253.028       58.37741 1248.998       57.80125 94.60364 2.208646 94.45309 2.190334 0.1505432      3.110575 0.15 
1 1 1 17  14 2  o 122.9488 1.732225  2114.670       59.50308 24.33359      1.8    2139.477       84.61319 2090.399       83.69445 123.5805 2.450627 122.1547 2.452312 1.425873       3.466902 0.09 
1 1 1 17  14 3  o 180.3169 2.183881  4552.474       110.0212 35.71044      23.0   4545.131       155.2481 4559.883       155.9410 179.9661 3.087627 180.2556 3.096427 -0.2894897     4.372792 0.19 
1 1 1 17  14 4  o 107.7776 1.896959  1625.601       57.12120 19.39956      -48.9  1623.117       70.07956 1630.519       98.59818 107.6463 2.330136 107.7002 3.280562 -0.5384064E-01 4.023881 0.06 
1 1 1 17  14 5  o 33.76886 1.932045  160.1410       18.15215 12.39813      165.3  148.5096       23.11675 178.8469       29.31575 32.44641 2.571057 35.57279 2.976937 -3.126381      3.933508 0.01 
1 1 1 17  14 6  o 64.93915 1.823270  590.7316       33.04747 10.01032      32.7   600.9553       39.08352 565.0861       61.90057 65.46537 2.139711 63.27436 3.515333 2.191013       4.115329 0.02 
1 1 1 17  14 7  o 111.4258 1.708902  1737.831       53.20024 22.61215      -148.4 1787.768       75.39954 1688.323       75.07452 112.9092 2.390170 109.7134 2.449188 3.195763       3.422197 0.08 
1 1 1 17  14 8  o 71.42841 1.584470  714.1312       31.62029 31.09499      -161.5 688.0027       42.11647 747.8857       47.86965 70.01818 2.155499 72.97346 2.350994 -2.955284      3.189569 0.08 
1 1 1 17  14 9  f 23.99241 3.612253  83.13214       23.46346 35.12357      -46.7  50.53119       46.84300 94.05114       27.10947 19.60577 6.895051 25.48028 3.934664 -5.874506      7.938722 0.03 
1 1 1 17  14 10 o 13.50829 3.580599  26.75354       13.72990 17.67367      120.5  14.79001       16.13888 58.09673       26.12253 11.15318 4.033350 19.76942 4.782082 -8.616241      6.255895 0.01 
1 1 1 17  14 11 o 46.99594 1.861904  310.3046       24.39878 5.238000      114.2  338.7843       34.61464 282.1826       34.39658 48.99167 2.537519 44.65422 2.770681 4.337456       3.757083 0.01 
1 1 1 17  14 12 o 26.66941 2.298636  100.8177       16.96054 20.42224      -130.5 112.9171       20.71750 76.23011       29.53350 28.16946 2.664026 22.59263 4.825495 5.576830       5.512026 0.02 
1 1 1 17  14 13 o 44.26406 1.754158  275.5375       21.65059 14.54679      -132.4 289.1835       28.08616 255.5537       33.98835 45.25758 2.228062 42.38269 2.887568 2.874897       3.647233 0.03 
1 1 1 17  14 14 o 33.57146 1.990064  159.2229       18.58211 27.48071      53.6   157.0698       22.59216 163.7255       32.67121 33.24741 2.449338 33.65144 3.527321 -0.4040375     4.294328 0.04 
1 1 1 17  14 15 o 40.29142 1.990691  229.4780       22.33986 25.70691      -158.5 209.9992       25.03700 305.5552       49.47981 38.45141 2.341657 45.79053 3.904821 -7.339119      4.553129 0.04 
1 1 1 17  14 16 o 24.42648 2.511090  85.62260       16.89316 29.95789      -101.2 79.56375       18.68951 112.6735       39.49056 23.42745 2.918477 26.94178 5.434059 -3.514330      6.168185 0.03 
1 1 1 17  14 17 o 17.90099 3.303839  47.63157       15.91510 13.91009      98.2   57.53986       20.29109 31.79147       25.65576 19.53882 3.854008 14.88053 5.110298 4.658287       6.400666 0.01 
1 1 1 17  14 18 o 23.22691 2.666527  78.23618       16.99060 10.20702      40.8   118.0398       24.17841 39.40569       23.88103 28.42830 3.094008 15.98504 4.891056 12.44327       5.787514 0.01 
1 1 1 17  14 19 o 25.39259 2.856474  94.05717       19.91396 14.55763      -135.0 110.4391       24.76601 64.09020       33.49615 27.35222 3.307922 19.82782 5.727045 7.524405       6.613728 0.02 
1 1 1 17  14 20 o 37.54480 2.307014  202.1246       24.08288 34.98180      -52.9  236.0414       32.12423 158.6022       36.38992 40.30596 2.871484 32.33262 4.121965 7.973335       5.023546 0.05 
1 1 1 17  14 21 o 28.88937 2.684684  121.3697       21.42120 42.57399      72.9   142.8471       27.72960 89.58497       33.73359 31.09340 3.239462 23.50074 5.268230 7.592655       6.184526 0.05 
1 1 1 17  15 0  o 46.64568 1.547994  304.6567       20.14603 56.09414      -39.4  292.3087       28.98823 316.1920       28.01811 45.62651 2.281253 47.47448 2.117689 -1.847973      3.112671 0.09 
1 1 1 17  15 1  o 112.3355 1.864971  1766.024       58.53290 13.37350      -110.0 1827.220       99.57276 1733.712       72.35423 114.0374 3.128190 111.2473 2.327896 2.790024       3.899317 0.05 
1 1 1 17  15 2  o 17.71669 3.251076  45.46049       15.49954 16.32596      167.8  57.79785       19.14067 21.96178       26.41606 19.98087 3.559230 13.96649 5.143095 6.014382       6.254562 0.01 
1 1 1 17  15 3  o 82.06613 1.550891  942.0593       35.55952 23.48154      -148.8 900.3336       48.96132 988.6383       51.73038 80.14643 2.188592 83.98540 2.206518 -3.838974      3.107838 0.06 
1 1 1 17  15 4  o 75.40245 1.820704  795.7878       38.35620 49.32983      57.5   810.7285       45.78873 760.6415       70.22829 76.04682 2.157276 73.45814 3.431335 2.588684       4.053134 0.12 
1 1 1 17  15 5  o 51.88192 1.619207  377.0128       23.44214 49.96379      142.1  362.0131       30.93689 397.2379       35.92359 50.78273 2.185584 53.17166 2.424561 -2.388924      3.264241 0.08 
1 1 1 17  15 6  o 54.25122 1.798381  412.5464       27.22084 29.63011      -100.3 444.4014       33.36135 349.0968       47.08366 56.27207 2.125796 49.66991 3.413617 6.602154       4.021416 0.05 
1 1 1 17  15 7  f 32.25525 1.995157  146.3636       17.89194 42.92977      -113.0 183.8427       23.06968 89.79373       28.34262 36.12717 2.297485 24.84018 4.235692 11.28699       4.818664 0.05 
1 1 1 17  15 8  o 36.09929 2.602563  184.1571       26.07269 65.90183      30.8   178.8071       49.49028 186.2124       30.67468 34.96971 5.225468 36.22260 3.059610 -1.252895      6.055306 0.09 
1 1 1 17  15 9  o 61.27009 2.074200  527.4641       35.45547 23.41932      -142.3 546.1799       67.53843 520.3440       41.65732 61.89417 3.925855 60.78369 2.458047 1.110477       4.631882 0.06 
1 1 1 17  15 10 o 53.68346 1.638282  404.2952       24.54322 28.84193      19.7   447.5855       33.37374 353.3078       36.21932 56.40833 2.121413 50.01620 2.600838 6.392128       3.356301 0.06 
1 1 1 17  15 11 o 33.89908 1.964235  161.9334       18.52372 46.15721      -19.9  169.9787       23.32429 148.1920       30.48265 34.65687 2.424128 32.12739 3.449975 2.529476       4.216482 0.07 
1 1 1 17  15 12 o 9.830551 3.682614  10.49521       13.65243 11.16687      164.2  21.44616       16.21982 -16.11892      25.28578 12.42510 4.060647 9.378670 4.292690 3.046433       5.908979 0.00 
1 1 1 17  15 13 o 59.90716 1.862361  505.1968       31.13332 25.62174      66.4   513.2574       36.18135 482.2043       61.10752 60.30726 2.150801 57.83216 3.803043 2.475094       4.369106 0.06 
1 1 1 17  15 14 o 13.77916 3.471096  28.30403       13.35427 8.878072      -118.2 36.25430       15.42726 4.540549       26.67184 15.57633 3.614852 11.52908 4.856688 4.047251       6.054302 0.01 
1 1 1 17  15 15 o 33.71659 1.941679  160.9284       18.21341 42.38033      -156.7 181.3525       22.85155 125.3561       30.15777 35.70607 2.302953 29.18436 3.787885 6.521715       4.433020 0.06 
1 1 1 17  15 16 o 15.69474 3.527223  37.03397       15.08901 9.910021      -17.6  41.23400       16.56554 16.57446       36.56177 16.53873 3.679917 14.17957 5.803496 2.359162       6.871852 0.01 
1 1 1 17  15 17 o 19.67175 3.404839  57.68212       18.03606 25.01787      26.1   71.63360       20.92949 17.42810       35.55111 21.92320 3.537367 14.02546 5.729484 7.897741       6.733495 0.02 
1 1 1 17  15 18 o 25.66171 2.398380  94.83700       16.99630 11.37118      48.0   145.9026       25.69200 55.09737       22.66446 31.66101 2.937953 18.81799 4.391374 12.84303       5.283535 0.01 
1 1 1 17  15 19 f 8.283917 3.584533  -0.4319167     15.24426 21.33731      -146.7 20.51039       18.41068 -46.10064      27.18736 12.18915 4.319442 7.766949 3.794819 4.422197       5.749629 0.01 
1 1 1 17  15 20 o 26.80072 2.747981  104.8320       20.28539 10.36816      81.5   134.2915       26.21226 60.84368       32.03021 30.17076 3.156267 19.18603 5.617404 10.98473       6.443388 0.01 
1 1 1 17  15 21 o 21.86935 3.347608  71.72736       19.80432 16.68450      137.2  109.3315       25.60180 15.69981       31.25026 27.02395 3.470915 13.04624 5.355414 13.97771       6.381826 0.02 
1 1 1 17  16 0  o 104.1197 1.607100  1516.658       46.75052 19.28075      127.1  1582.535       68.91567 1460.499       63.63058 106.2717 2.321076 102.1040 2.230552 4.167740       3.219123 0.07 
1 1 1 17  16 1  o 37.55452 1.747406  197.7923       18.28414 7.103739      96.1   232.1294       26.45408 166.3861       25.29987 40.63244 2.340184 34.33997 2.657653 6.292465       3.541128 0.01 
1 1 1 17  16 2  f 51.02272 1.706295  364.7249       24.28942 32.75558      41.1   381.5620       37.68575 352.7603       31.76818 52.09112 2.597617 50.12098 2.274549 1.970139       3.452707 0.06 
1 1 1 17  16 3  o 42.18452 2.025927  249.8224       23.80764 56.19154      -56.7  252.8809       27.87681 241.5796       45.76427 42.40526 2.362286 41.17912 4.029268 1.226147       4.670695 0.08 
1 1 1 17  16 4  o 44.24350 1.707934  274.4137       21.07244 34.31994      152.1  279.6208       28.67486 268.3000       31.07102 44.59779 2.309185 43.65120 2.558924 0.9465942      3.446800 0.05 
1 1 1 17  16 5  o 26.56092 2.244050  99.63312       16.49710 52.90052      139.8  122.6406       21.25569 64.77865       26.16192 29.43831 2.611417 20.96813 4.593143 8.470175       5.283603 0.05 
1 1 1 17  16 6  o 34.14974 1.928086  163.9586       18.32132 50.55392      10.8   188.5685       24.10831 130.3151       28.18790 36.57469 2.372052 30.20569 3.399061 6.368994       4.144907 0.07 
1 1 1 17  16 7  o 18.96644 4.995606  53.36985       26.83441 15.60471      18.3   72.43568       45.77773 43.38884       33.12177 22.15912 6.770170 17.63776 5.804837 4.521362       8.918035 0.01 
1 1 1 17  16 8  o 115.4077 1.743043  1867.005       56.20226 30.75921      149.8  1894.792       78.70769 1838.097       80.27962 116.0763 2.426961 114.2988 2.513927 1.777458       3.494277 0.14 
1 1 1 17  16 9  f 47.49142 2.200958  317.6885       29.12427 17.24594      -27.3  316.2496       53.50838 318.2942       34.71743 46.90408 4.125180 47.45378 2.628854 -0.5496979     4.891624 0.03 
1 1 1 17  16 10 o 45.76309 2.212168  295.2949       28.20044 62.61293      -21.9  295.2949       28.20044 0.000000       0.000000 45.76309 2.212168 ?        ?        ?              ?        0.12 
1 1 1 17  16 11 o 107.5814 1.745858  1624.923       52.47553 24.99678      150.1  1816.216       76.72264 1456.773       71.93201 113.4765 2.419951 101.5821 2.534512 11.89449       3.504271 0.11 
1 1 1 17  16 12 o 35.10997 2.134443  174.3571       20.83863 41.30976      123.3  189.2960       23.40964 117.3332       45.73661 36.55203 2.304027 27.52447 6.107195 9.027559       6.527356 0.06 
1 1 1 17  16 13 o 23.35254 2.518307  78.14711       16.17112 31.86814      -176.8 64.62492       19.53897 107.5496       28.81176 20.96893 3.455396 27.01870 3.932047 -6.049767      5.234573 0.04 
1 1 1 17  16 14 o 30.81105 2.053883  134.7065       17.57949 12.80177      -13.4  145.8230       21.30945 111.0227       31.10379 31.97336 2.403049 27.26822 4.218771 4.705147       4.855170 0.02 
1 1 1 17  16 15 o 14.01740 4.536074  28.77818       20.26719 23.48872      44.6   14.89009       34.74521 35.94060       24.95189 13.77203 5.649439 15.53160 5.033660 -1.759570      7.566631 0.01 
1 1 1 17  16 16 o 37.26199 1.992939  197.2058       20.67227 28.66832      48.6   210.4511       28.17081 181.7511       30.42970 38.25839 2.651905 35.35015 3.112788 2.908234       4.089260 0.05 
1 1 1 17  16 17 o 18.60610 2.997710  51.20979       15.05378 30.75839      174.2  65.23604       20.92172 36.15274       21.67686 20.76782 3.743429 15.30233 4.655505 5.465488       5.973859 0.03 
1 1 1 17  16 18 o 13.56091 4.035520  28.09153       16.41983 19.89631      -62.2  39.34023       19.56748 1.318089       30.18809 15.87086 4.304844 11.53043 5.016386 4.340434       6.610281 0.01 
1 1 1 17  16 19 o 27.86566 2.709073  113.1302       20.82529 20.73246      78.0   157.2845       26.48359 41.59370       33.70960 32.79219 2.921198 16.41044 5.841818 16.38175       6.531480 0.03 
1 1 1 17  16 20 o 29.91442 2.536962  129.8586       21.00361 14.59647      -146.0 164.4460       27.55187 81.86970       32.45360 33.46118 2.978216 22.32457 5.285529 11.13660       6.066843 0.02 
1 1 1 17  17 0  o 48.11328 1.555814  324.2455       20.88633 51.21321      -166.6 335.9052       30.19862 313.5535       28.91842 48.90534 2.215898 47.24904 2.196651 1.656303       3.120173 0.09 
1 1 1 17  17 1  o 52.36708 1.732173  384.3105       25.30826 35.92159      81.4   391.6478       32.17035 372.3954       40.99557 52.81587 2.184839 51.40482 2.865793 1.411053       3.603649 0.07 
1 1 1 17  17 2  o 92.65700 1.875742  1202.418       48.55816 28.92046      173.1  1227.074       59.39201 1152.707       84.33096 93.54594 2.272439 90.40830 3.344391 3.137634       4.043381 0.10 
1 1 1 17  17 3  o 101.1939 1.630477  1433.496       46.09777 47.04144      96.5   1432.928       65.03471 1434.070       65.35062 101.0690 2.303119 101.1074 2.313428 -0.3835297E-01 3.264400 0.18 
1 1 1 17  17 4  o 47.97338 1.785124  322.8296       23.88478 62.72063      -29.9  369.3398       36.50116 288.0021       31.58586 51.21105 2.559237 45.21372 2.510266 5.997326       3.584848 0.11 
1 1 1 17  17 5  o 13.19992 3.670976  25.38102       14.02837 36.62386      116.0  28.49347       17.72777 20.16718       22.94465 14.07080 4.194607 13.13209 4.800264 0.9387093      6.374737 0.02 
1 1 1 17  17 6  o 20.23130 3.998354  60.12593       21.79881 20.44761      -33.2  70.25860       45.86818 57.16963       24.77557 21.84643 6.795066 19.62251 4.599706 2.223911       8.205499 0.02 
1 1 1 17  17 7  o 55.41076 1.630813  430.6652       25.21948 8.339376      141.2  472.8548       34.61789 382.9507       36.81487 57.98017 2.140704 52.09446 2.537049 5.885715       3.319523 0.02 
1 1 1 17  17 8  o 62.20548 2.025270  544.1125       35.15145 32.76469      -42.9  646.6312       69.30412 508.6039       40.78723 67.32079 3.698888 60.05078 2.436112 7.270004       4.429042 0.09 
1 1 1 17  17 9  o 30.74464 2.270763  133.7777       19.36762 8.209719      74.9   129.7335       22.64503 144.7950       37.37608 30.18962 2.713679 31.47228 4.368248 -1.282663      5.142533 0.01 
1 1 1 17  17 10 o 71.92183 1.598045  725.7538       32.11149 41.94943      -140.8 788.0062       44.38160 657.3615       46.51876 74.78874 2.126165 68.20881 2.445006 6.579933       3.240159 0.13 
1 1 1 17  17 11 o 41.79690 2.029428  246.6195       23.62808 37.33015      -172.3 260.7764       26.91164 198.9928       49.36057 42.93154 2.251508 36.57195 4.958430 6.359596       5.445670 0.07 
1 1 1 17  17 12 o 40.08752 1.769738  226.5554       19.77230 19.81021      -16.5  262.4617       25.46710 172.0687       31.37177 43.06965 2.122940 34.51941 3.292702 8.550243       3.917750 0.04 
1 1 1 17  17 13 o 54.67199 1.649853  421.0600       25.17235 22.95847      -74.9  449.7954       32.48961 377.9055       39.81523 56.37617 2.066205 51.39513 2.783170 4.981041       3.466300 0.06 
1 1 1 17  17 14 o 32.71001 2.818179  154.1542       25.50404 25.74523      111.9  184.1161       44.51408 139.5124       31.11785 34.90095 4.683176 30.77213 3.693143 4.128820       5.964180 0.04 
1 1 1 17  17 15 o 23.40409 2.651106  79.33621       17.03029 35.84103      28.3   90.29156       21.70945 61.80770       27.46050 24.79323 3.209260 19.81980 4.968948 4.973434       5.915217 0.04 
1 1 1 17  17 16 o 8.033059 3.431257  0.7351346      13.62959 23.67713      -127.3 7.234020       16.81830 -11.69948      23.26370 9.759159 3.957827 9.076546 4.140335 0.6826134      5.727719 0.01 
1 1 1 17  17 17 o 20.84651 2.759690  63.69633       15.67884 16.42114      -134.5 105.2447       23.10544 28.23657       21.34545 26.71089 3.157044 13.80269 4.662745 12.90820       5.630996 0.02 
1 1 1 17  17 18 o 30.88777 3.078308  140.5172       26.21165 20.02113      -16.6  140.5172       26.21165 0.000000       0.000000 30.88777 3.078308 ?        ?        ?              ?        0.03 
1 1 1 17  17 19 o 7.610414 3.412468  -5.108459      15.01923 20.30914      108.2  14.51196       18.00374 -50.01556      27.23743 11.02427 4.206455 7.556145 3.713637 3.468127       5.611182 0.01 
1 1 1 17  17 20 o 15.77596 3.923945  38.93407       17.22367 11.77650      -55.9  38.80551       21.14649 39.18745       29.68711 15.60611 4.562935 15.77899 5.493355 -0.1728849     7.141241 0.01 
1 1 1 17  18 0  o 87.80235 1.846429  1079.950       45.29492 60.43912      109.5  1194.225       57.13765 886.6830       74.30651 92.27434 2.216311 79.23406 3.364292 13.04028       4.028708 0.21 
1 1 1 17  18 1  o 57.83801 1.534680  468.5822       24.77753 19.12700      -17.1  491.9790       36.05856 447.6525       34.10449 59.18428 2.184424 56.45398 2.166271 2.730301       3.076433 0.05 
1 1 1 17  18 2  o 79.52273 1.537273  885.3213       34.15490 16.11823      161.1  929.7704       49.43020 844.7096       47.24829 81.37788 2.176031 77.56222 2.182514 3.815659       3.081960 0.05 
1 1 1 17  18 3  o 28.96942 2.055685  118.3113       16.53015 36.13559      -140.9 132.5372       22.70336 102.2617       24.11476 30.57781 2.684722 26.71627 3.300826 3.861547       4.254784 0.04 
1 1 1 17  18 4  o 37.52637 1.792997  197.8617       18.74429 68.55886      27.1   222.5562       25.71269 169.8547       27.38292 39.72970 2.326624 34.60037 2.858088 5.129330       3.685356 0.12 
1 1 1 17  18 5  o 17.24449 3.320157  43.47135       15.41593 44.11303      168.8  67.89055       21.00743 14.97677       22.69282 21.59793 3.608592 12.27713 4.713065 9.320802       5.935901 0.04 
1 1 1 17  18 6  f 23.73923 2.366066  80.07783       15.48418 37.80636      -59.5  98.68156       20.09697 52.90133       24.28998 26.30244 2.776644 18.82846 4.646272 7.473982       5.412725 0.04 
1 1 1 17  18 7  o 40.69288 1.755423  232.7885       19.91078 9.315283      148.9  262.0954       27.19210 198.9127       29.23494 43.09563 2.266355 37.41640 2.817288 5.679226       3.615726 0.02 
1 1 1 17  18 8  o 39.26552 2.420324  218.2128       26.42287 48.13971      135.5  233.9407       51.90358 212.7109       30.69851 39.95637 4.741786 38.66544 2.862025 1.290932       5.538566 0.09 
1 1 1 17  18 9  o 30.25184 2.092550  129.4554       17.57738 35.36554      -35.0  136.7199       22.55597 118.2223       28.04850 30.98407 2.630466 28.55125 3.595776 2.432817       4.455217 0.05 
1 1 1 17  18 10 o 27.14726 2.398205  104.9682       18.00272 59.32300      -174.4 115.5034       20.43365 68.42526       38.05630 28.44073 2.600285 21.03974 6.112588 7.400991       6.642682 0.08 
1 1 1 17  18 11 o 22.54399 2.417400  72.77760       14.98864 17.20428      26.6   70.08072       18.19226 78.47738       26.44749 21.96047 3.047050 22.87190 4.296491 -0.9114285     5.267291 0.02 
1 1 1 17  18 12 o 31.05127 2.028677  136.8088       17.50323 49.89120      -10.2  164.0374       22.04428 90.35873       28.79232 33.93028 2.339725 24.46971 4.371960 9.460569       4.958664 0.08 
1 1 1 17  18 13 o 43.62331 2.342177  271.1860       28.44160 48.12185      129.9  307.2740       51.16138 255.0448       34.21602 45.57419 4.060500 42.06761 2.929497 3.506584       5.006956 0.11 
1 1 1 17  18 14 o 32.54441 1.889832  150.3181       17.10953 42.49826      5.3    144.0501       20.74761 163.6405       30.24797 31.71760 2.358172 33.45125 3.278542 -1.733646      4.038540 0.07 
1 1 1 17  18 15 o 28.75523 2.299509  118.6867       18.32025 32.44809      -120.2 126.3280       23.75579 107.4728       28.77810 29.43438 2.927474 26.65567 3.986465 2.778708       4.945909 0.05 
1 1 1 17  18 16 o 20.04459 2.906407  59.31414       15.80238 24.37934      -88.0  102.5520       22.61400 18.05290       22.09106 26.35835 3.131938 12.20569 4.658981 14.15266       5.613835 0.02 
1 1 1 17  18 17 o 33.00743 2.935221  159.7481       26.78643 32.84009      87.5   159.7481       26.78643 0.000000       0.000000 33.00743 2.935221 ?        ?        ?              ?        0.06 
1 1 1 17  18 18 o 19.52799 3.290445  57.53614       17.31491 8.307922      -69.1  80.97213       21.67254 16.17915       28.79007 23.16101 3.454702 12.71585 5.170412 10.44516       6.218370 0.01 
1 1 1 17  18 19 o 13.27667 4.073027  27.29138       16.54705 10.40808      -87.2  39.32113       19.96293 0.8803809      29.57932 15.69875 4.384066 11.22822 4.923427 4.470534       6.592432 0.01 
1 1 1 17  19 0  o 45.07510 1.759531  285.1687       22.11615 16.44070      81.1   278.3418       28.99268 294.6698       34.20309 44.45028 2.342821 45.67902 2.691952 -1.228733      3.568671 0.03 
1 1 1 17  19 1  o 21.45730 2.378858  65.49336       14.02184 14.21273      -146.8 80.40713       20.22677 51.69535       19.45545 23.66520 3.136324 18.75627 3.841981 4.908922       4.959571 0.01 
1 1 1 17  19 2  o 61.01938 1.522154  521.5474       25.94999 38.61414      -21.9  507.3200       36.33932 536.3521       37.06923 60.05915 2.169205 61.75919 2.151617 -1.700047      3.055308 0.12 
1 1 1 17  19 3  o 76.01414 1.885455  810.8410       40.04251 18.54289      -17.1  886.6830       80.39576 785.8198       46.17777 78.91914 3.656131 74.73611 2.213964 4.183029       4.274218 0.07 
1 1 1 17  19 4  o 28.98740 2.057281  118.6484       16.55322 48.19236      -133.6 105.4650       22.26388 134.9443       24.75302 27.15354 2.983806 30.76824 2.914219 -3.614706      4.170824 0.07 
1 1 1 17  19 5  o 27.06070 2.091383  103.5624       15.68926 66.69453      19.4   102.4709       20.69773 105.0366       24.05470 26.78597 2.807354 27.02423 3.251149 -0.2382584     4.295487 0.09 
1 1 1 17  19 6  o 21.98306 2.497114  69.03413       15.06544 44.52567      -139.3 67.02279       19.69979 71.86757       23.38173 21.45733 3.399211 22.10081 3.930734 -0.6434727     5.196663 0.05 
1 1 1 17  19 7  o 31.08476 3.176027  138.7228       27.19584 44.51225      131.5  0.000000       0.000000 138.7228       27.19584 ?        ?        31.08476 3.176027 ?              ?        0.07 
1 1 1 17  19 8  o 63.76271 2.677340  576.8497       47.58978 33.02143      13.1   582.6556       68.35528 571.3882       66.29617 63.55619 3.867803 62.97842 3.785253 0.5777702      5.411843 0.11 
1 1 1 17  19 9  o 45.35997 1.710115  289.7065       21.63368 37.42275      -78.6  330.1456       29.15180 240.1370       32.27539 48.31475 2.165108 41.00183 2.834911 7.312912       3.567130 0.09 
1 1 1 17  19 10 o 6.330574 2.915772  -8.788445      11.91908 18.43300      131.9  -11.49119      13.84889 -1.067039      23.40780 6.681218 3.100296 10.25485 4.439587 -3.573628      5.414958 0.00 
1 1 1 17  19 11 o 15.48596 3.234247  35.72678       13.54119 8.607062      66.5   26.29756       15.87335 60.93076       25.95167 13.30221 3.970043 19.86996 4.741074 -6.567747      6.183772 0.01 
1 1 1 17  19 12 o 20.21920 4.737068  63.51768       26.28867 3.305871      -179.5 65.57978       36.30532 61.24472       38.11634 20.21131 5.997240 19.59563 6.208474 0.6156769      8.632034 0.00 
1 1 1 17  19 13 f 47.26885 1.666759  315.7046       21.97751 24.11393      128.8  344.6835       28.66801 274.3961       34.22758 49.23601 2.088775 43.59916 2.825086 5.636848       3.513417 0.06 
1 1 1 17  19 14 o 9.591189 3.522453  11.28018       12.37751 40.42908      -13.5  20.12938       14.37050 -14.15140      24.36164 11.75350 3.820867 9.104465 4.184328 2.649035       5.666359 0.02 
1 1 1 17  19 15 f 10.74976 3.703356  16.09830       13.47692 30.16653      -157.1 26.14407       16.97500 -1.030262      22.16555 13.13701 4.140749 9.788257 4.277735 3.348753       5.953556 0.02 
1 1 1 17  19 16 o 15.66680 3.546636  37.74501       15.16145 20.25281      123.0  48.88883       19.23826 19.47914       24.63025 17.70399 3.985748 12.64390 4.895241 5.060093       6.312652 0.02 
1 1 1 17  19 17 o 25.26908 2.638332  93.44258       18.35232 19.80107      -2.3   97.85406       22.62830 84.96344       31.37154 25.58142 3.238499 22.78610 5.059636 2.795319       6.007311 0.03 
1 1 1 17  19 18 o 21.07619 3.060249  66.51765       17.49390 7.491672      178.0  49.63362       20.77353 107.6891       32.43922 17.63012 4.264379 25.93135 4.648236 -8.301224      6.308012 0.01 
1 1 1 17  20 0  o 25.18460 2.592082  90.32372       17.97858 35.78570      17.0   75.81589       45.99013 92.94075       19.53294 22.43233 6.772006 25.51372 2.785397 -3.081390      7.322465 0.05 
1 1 1 17  20 1  o 86.95134 1.849710  1061.322       44.93561 37.15802      -106.5 1133.419       88.70981 1036.438       52.11661 89.20219 3.566660 85.81922 2.175359 3.382973       4.177709 0.18 
1 1 1 17  20 2  o 34.65618 2.641223  170.4890       25.38124 2.296831      -112.9 200.3296       51.69030 161.0085       29.13548 36.82424 5.166065 33.56090 3.143858 3.263340       6.047485 0.00 
1 1 1 17  20 3  o 23.39442 2.348037  77.87578       15.13988 13.14217      -71.4  81.27250       21.14442 74.30217       21.68799 23.70627 3.280232 22.58113 3.555067 1.125135       4.837192 0.02 
1 1 1 17  20 4  o 30.79478 1.987428  133.9007       17.00803 26.96970      -8.9   123.0604       23.59689 145.6217       24.53661 29.33205 2.918059 31.96420 2.774982 -2.632143      4.026859 0.05 
1 1 1 17  20 5  o 48.56155 2.022381  332.4199       27.37882 31.59189      88.0   369.3398       54.64312 320.0443       31.63647 50.59470 3.895599 47.56282 2.388370 3.031887       4.569464 0.09 
1 1 1 17  20 6  o 60.67584 1.945706  518.6365       32.94139 23.46571      -118.6 565.6591       63.25603 501.1390       38.58655 62.73335 3.624479 59.53597 2.324239 3.197384       4.305687 0.08 
1 1 1 17  20 7  o 16.76778 5.366625  41.38179       28.42156 5.311748      -158.8 77.17178       40.50810 6.680201       39.88741 22.22961 6.258438 13.94121 5.909240 8.288400       8.607390 0.00 
1 1 1 17  20 8  o 42.27208 1.876590  252.2527       22.10802 14.46950      -10.0  261.8226       31.52569 242.9924       31.01158 42.85037 2.646203 41.25588 2.705392 1.594490       3.784380 0.04 
1 1 1 17  20 9  o 31.67540 1.982369  142.2014       17.45559 26.21992      -111.8 149.0886       22.55125 131.9076       27.57006 32.29659 2.519126 30.10813 3.333266 2.188457       4.178116 0.05 
1 1 1 17  20 10 o 5.830076 2.770169  -14.75466      12.25562 37.36294      72.1   -14.15061      14.54228 -16.23525      22.76755 6.624815 3.107805 8.658238 4.002816 -2.033423      5.067642 0.01 
1 1 1 17  20 11 o 35.35486 1.892431  177.3019       18.62494 10.38302      -173.4 181.9774       23.38921 169.1994       30.79033 35.67085 2.360153 34.02426 3.279619 1.646587       4.040572 0.02 
1 1 1 17  20 12 o 9.232141 3.497775  9.438430       12.39406 16.37897      -60.8  7.566396       14.29178 15.11689       24.89112 9.285367 3.688461 12.26712 4.869387 -2.981750      6.108655 0.01 
1 1 1 17  20 13 o 36.86812 1.944008  193.5222       19.95365 11.62289      48.5   199.8961       22.65933 171.5119       42.10757 37.38267 2.178977 33.27086 4.657261 4.111805       5.141792 0.03 
1 1 1 17  20 14 o 28.97779 2.152895  120.5731       17.30554 26.42834      -77.4  159.8245       23.58383 74.78285       25.47261 33.20654 2.561819 21.85879 4.324167 11.34775       5.026066 0.04 
1 1 1 17  20 15 o 12.61906 3.776325  24.37898       14.34724 15.65575      164.9  29.37149       17.66616 14.70675       24.58928 13.75707 4.206258 11.98172 4.811663 1.775353       6.390986 0.01 
1 1 1 17  20 16 o 35.83479 2.258852  185.2469       22.50029 3.535397      48.1   219.6178       28.52823 128.6769       36.59923 38.80571 2.647138 28.30825 4.798741 10.49746       5.480443 0.01 
1 1 1 17  20 17 o 23.09785 2.703890  78.69588       17.11919 15.94300      -52.1  75.20477       20.33242 87.19781       31.72970 22.25580 3.375701 22.93487 5.085194 -0.6790771     6.103650 0.02 
1 1 1 17  20 18 o 6.374102 3.005321  -13.67353      13.90476 1.639145      174.0  -16.56682      15.87183 -4.123085      28.83651 6.702828 3.175408 10.58462 4.738585 -3.881795      5.704157 0.00 
1 1 1 17  21 0  o 22.17760 2.797469  70.69117       16.94879 22.01700      -87.2  23.12671       45.20358 78.47173       18.28255 16.26179 6.526180 23.36973 2.859599 -7.107944      7.125190 0.03 
1 1 1 17  21 1  o 44.00456 1.592166  272.0845       19.54251 29.10996      128.2  300.3825       28.73870 247.7440       26.65352 46.11189 2.237389 41.85593 2.287923 4.255959       3.200078 0.08 
1 1 1 17  21 2  o 41.81361 1.628011  245.8123       18.98258 27.85740      -2.0   283.8554       28.10207 213.8869       25.74355 44.81105 2.251834 38.85343 2.382991 5.957615       3.278629 0.07 
1 1 1 17  21 3  o 36.55069 2.570977  189.9314       26.08707 12.61737      154.6  211.4060       50.90436 182.2828       30.37959 37.73578 4.947299 35.66875 3.078580 2.067036       5.826957 0.03 
1 1 1 17  21 4  o 38.68544 2.537012  212.7275       27.26952 19.52404      129.3  221.5275       48.02998 208.5414       33.12649 38.78105 4.517311 38.12835 3.137420 0.6527061      5.499955 0.05 
1 1 1 17  21 5  o 31.13892 2.563401  138.3203       22.10402 49.90874      -100.2 188.5085       45.74061 123.0290       25.24778 35.60196 4.714261 29.19938 3.144349 6.402580       5.666673 0.09 
1 1 1 17  21 6  o 26.36333 2.579194  99.55595       18.75468 2.552693      -97.3  101.1284       20.74645 92.52593       43.86608 26.50235 2.846431 24.11849 6.403374 2.383862       7.007522 0.00 
1 1 1 17  21 7  o 61.90061 1.574175  539.2151       27.20234 29.26988      59.1   597.0844       38.15968 479.4249       38.78784 64.95407 2.105531 58.08428 2.395295 6.869793       3.189154 0.11 
1 1 1 17  21 8  o 55.21669 2.126979  432.3578       32.75152 28.34138      -77.4  432.3578       32.75152 0.000000       0.000000 55.21669 2.126979 ?        ?        ?              ?        0.10 
1 1 1 17  21 9  o 19.77781 3.774605  58.95762       20.09673 5.096709      128.5  119.8922       39.53811 37.73066       23.33607 27.63388 5.314055 15.71449 4.839869 11.91939       7.187734 0.01 
1 1 1 17  21 10 o 48.26326 1.889224  330.2894       25.42560 41.92990      96.5   383.6628       37.63848 285.4905       34.48285 51.67856 2.615321 44.47522 2.789114 7.203335       3.823488 0.13 
1 1 1 17  21 11 o 38.70876 2.957080  218.0450       31.73826 15.22468      -92.1  0.000000       0.000000 218.0450       31.73826 ?        ?        38.70876 2.957080 ?              ?        0.04 
1 1 1 17  21 12 o 14.78830 3.156772  33.05287       12.64571 24.00810      -99.1  36.57452       14.68442 22.94556       24.87722 15.47364 3.481163 13.22337 4.967431 2.250263       6.065794 0.02 
1 1 1 17  21 13 o 10.71833 3.468667  16.80563       11.85100 27.14512      33.0   16.78298       13.96813 16.86384       22.38975 10.91732 3.769845 11.98786 4.660080 -1.070535      5.994004 0.02 
1 1 1 17  21 14 o 15.60443 3.463310  37.49693       14.70478 26.32126      -118.2 53.94959       17.63433 -0.5423605E-01 26.64113 18.78408 3.488539 10.64795 4.670643 8.136130       5.829649 0.02 
1 1 1 17  21 15 o 15.03873 3.644861  35.33341       15.15276 11.11444      89.9   41.09718       17.68553 19.42185       29.38471 16.11646 3.957211 13.02137 5.249182 3.095090       6.573692 0.01 
1 1 1 17  21 16 f 18.17344 3.290821  50.46828       16.09406 5.952767      51.0   60.21347       19.17661 27.25170       29.59890 19.73027 3.611846 13.94183 5.374727 5.788441       6.475579 0.01 
1 1 1 17  21 17 o 16.13964 3.562716  40.68618       15.63463 23.18137      -118.1 46.11974       18.39128 26.52601       29.68959 17.03226 3.942773 13.80194 5.365977 3.230319       6.658766 0.02 
1 1 1 17  22 0  o 31.29734 1.831279  138.2889       15.94304 5.890377      54.7   135.0554       25.50224 140.3634       20.42684 30.65336 3.016808 31.42783 2.343219 -0.7744751     3.819922 0.01 
1 1 1 17  22 1  o 7.341215 3.085509  1.264303       10.72672 15.94168      14.9   -7.787707      15.60229 9.377995       14.77152 7.613466 3.440269 9.814214 3.793339 -2.200748      5.121023 0.01 
1 1 1 17  22 2  o 30.21757 1.847595  129.0324       15.52373 8.412274      160.4  133.1129       22.43661 125.2853       21.50100 30.51004 2.658633 29.60096 2.627068 0.9090805      3.737622 0.02 
1 1 1 17  22 3  o 38.75893 1.681041  211.6902       18.16046 15.52370      119.5  248.8124       26.53808 178.9958       24.90517 41.88015 2.276599 35.43388 2.532401 6.446262       3.405284 0.04 
1 1 1 17  22 4  o 47.53368 1.936401  319.2113       25.66241 53.10834      -105.0 336.5992       30.11376 273.0900       49.04475 48.72897 2.217721 43.10531 4.122578 5.623657       4.681232 0.17 
1 1 1 17  22 5  o 34.40689 1.927311  167.6270       18.45307 14.16457      39.6   177.0160       23.33000 151.9373       30.15853 35.23714 2.383784 32.29552 3.393004 2.941624       4.146673 0.03 
1 1 1 17  22 6  f 23.06005 2.323817  76.24221       14.76779 15.09080      66.4   80.52525       19.35079 70.26853       22.85303 23.50686 3.015799 21.62927 3.926298 1.877598       4.950845 0.02 
1 1 1 17  22 7  o 12.17041 3.583884  22.03549       13.00564 22.82192      -40.0  14.05695       17.03422 33.18707       20.13858 10.95685 4.111639 14.79380 4.484503 -3.836946      6.084106 0.02 
1 1 1 17  22 8  o 15.22324 4.239055  35.69456       18.69314 19.22838      72.4   40.50516       35.97191 33.91489       21.87935 16.62278 6.020173 14.92298 4.700653 1.699793       7.637972 0.02 
1 1 1 17  22 9  o 14.81353 3.364035  33.25828       13.60421 26.35127      -158.4 24.54476       16.86915 49.46687       23.00748 12.85999 4.136347 17.72749 4.604562 -4.867497      6.189617 0.03 
1 1 1 17  22 10 o 40.82988 1.683675  236.2521       19.16524 27.82095      -19.2  260.0571       25.04631 202.6237       29.76885 42.67097 2.107396 37.29379 2.879311 5.377186       3.568129 0.08 
1 1 1 17  22 11 o 38.38384 1.720784  209.2636       18.40687 15.29772      -81.5  231.3042       23.56876 174.7986       29.47229 40.19614 2.106004 34.43850 3.096098 5.757648       3.744473 0.04 
1 1 1 17  22 12 o 15.51858 3.407187  37.00225       14.36707 17.20473      168.0  39.51210       17.50849 31.82856       25.13765 15.85195 3.963970 14.43003 5.052836 1.421919       6.422165 0.02 
1 1 1 17  22 13 o 15.93964 2.996424  38.39904       12.85446 5.839581      46.7   31.64406       16.57413 48.59568       20.36327 14.16731 4.008306 17.44565 4.223502 -3.278335      5.822756 0.01 
1 1 1 17  22 14 o 10.14682 3.473603  14.70697       11.85122 31.03737      -134.3 29.63885       15.33019 -7.470801      18.68311 13.70707 3.846903 8.236289 3.738816 5.470780       5.364458 0.02 
1 1 1 17  22 15 o 7.971875 3.378587  2.209668       13.03610 29.53536      91.9   6.850165       14.74094 -14.44321      27.92465 9.091073 3.698524 9.574606 4.428780 -0.4835329     5.770023 0.01 
1 1 1 17  22 16 o 7.090143 3.184260  -4.339929      13.13522 13.66847      -66.6  -0.2771004     14.97769 -17.87307      27.33567 8.096522 3.527781 9.190532 4.295049 -1.094009      5.558119 0.00 
1 1 1 17  23 0  o 48.74427 1.484994  334.2144       20.20004 21.56174      160.6  362.0679       30.45401 312.3329       26.99252 50.54490 2.161525 46.96941 2.061945 3.575493       2.987274 0.08 
1 1 1 17  23 1  o 49.31124 1.532815  342.2434       21.09205 31.53989      28.0   361.6099       31.28182 326.0994       28.56087 50.48230 2.223354 47.96344 2.136691 2.518860       3.083627 0.12 
1 1 1 17  23 2  o 14.83594 3.081295  32.69519       12.35399 41.24723      -146.4 33.53468       18.65237 32.03912       16.48927 14.89913 4.264440 14.56814 3.951875 0.3309879      5.814014 0.04 
1 1 1 17  23 3  o 31.74668 2.201740  143.5742       19.40779 18.67576      -135.0 151.0785       21.99619 117.1995       41.23695 32.49885 2.440351 27.26669 5.600620 5.232166       6.109195 0.05 
1 1 1 17  23 4  o 8.360692 3.285835  6.242645       11.23202 15.87694      0.2    15.07657       15.72055 -2.969603      16.05365 10.94618 3.977584 8.234519 3.618400 2.711661       5.377173 0.01 
1 1 1 17  23 5  o 15.98511 2.973231  37.90345       12.79010 34.08684      118.4  52.16048       16.91353 18.86167       19.54671 18.69424 3.361877 12.11985 4.430534 6.574399       5.561641 0.04 
1 1 1 17  23 6  o 35.67983 1.749279  180.3992       17.38469 11.33820      -155.2 192.8653       23.36171 164.9291       26.02462 36.71247 2.289003 33.74409 2.785204 2.968380       3.605121 0.03 
1 1 1 17  23 7  o 15.83169 4.463922  39.21120       20.59225 19.60174      -13.5  64.49125       35.02575 25.85761       25.45643 19.74442 5.898417 13.75491 5.051588 5.989511       7.765943 0.02 
1 1 1 17  23 8  o 25.53333 2.183923  93.69545       15.43013 8.703206      -123.7 103.8738       20.18720 79.39283       23.93012 26.68478 2.746902 22.80390 3.895797 3.880877       4.766834 0.02 
1 1 1 17  23 9  o 9.496865 3.487772  11.24797       12.13492 12.92210      158.3  8.418994       15.22469 16.17595       20.09407 9.551798 3.802816 11.60015 4.439572 -2.048352      5.845614 0.01 
1 1 1 17  23 10 o 15.27401 3.135641  35.43256       12.93249 16.79324      -61.6  30.50106       15.60821 46.23291       23.09844 13.97956 3.866257 16.89598 4.714857 -2.916423      6.097362 0.02 
1 1 1 17  23 11 o 31.38947 2.018062  141.5367       17.60444 22.73240      82.4   157.2831       20.05217 88.59191       36.76902 33.01864 2.185965 22.60132 5.795737 10.41732       6.194272 0.05 
1 1 1 17  23 12 o 13.51694 3.067100  28.00053       11.31634 24.25341      167.0  40.29908       14.03803 5.177467       19.12345 16.22255 3.210941 9.749079 4.109940 6.473471       5.215529 0.02 
1 1 1 17  23 13 o 7.434196 3.135885  2.069122       11.14358 4.534062      -47.1  -1.328210      14.27256 7.373987       17.83487 7.788768 3.417490 9.758945 4.029952 -1.970176      5.283914 0.00 
1 1 1 17  23 14 o 12.19585 4.338792  22.11771       18.59224 7.745053      -95.4  0.000000       0.000000 22.11771       18.59224 ?        ?        12.19585 4.338792 ?              ?        0.01 
1 1 1 17  23 15 o 13.90549 3.726267  30.85877       14.76894 14.49712      26.3   36.30378       17.33955 16.46943       28.18768 14.95607 4.050533 12.30449 5.072265 2.651583       6.491124 0.01 
1 1 1 17  24 0  f 13.42468 2.932847  26.88043       10.69190 23.02337      9.9    12.21344       16.80735 36.85057       13.85732 10.59566 4.059000 15.68215 3.268849 -5.086483      5.211607 0.03 
1 1 1 17  24 1  o 39.93401 1.604289  225.2228       17.86288 25.44295      -171.7 242.8422       26.59805 210.7469       24.10884 41.22935 2.318386 38.42272 2.255756 2.806625       3.234710 0.09 
1 1 1 17  24 2  o 26.38947 2.428065  100.2389       17.70146 25.84406      -161.5 107.2626       20.00159 74.86102       38.01978 27.22612 2.663502 21.32591 6.083334 5.900208       6.640873 0.06 
1 1 1 17  24 3  o 47.94268 1.550341  324.5122       20.73906 41.56965      -29.1  351.7420       29.56082 298.1186       29.10345 49.68369 2.134549 45.66516 2.288416 4.018532       3.129400 0.16 
1 1 1 17  24 4  o 55.77729 1.668786  440.1983       25.97647 23.33296      100.7  522.6904       42.47045 390.8931       32.83428 60.29682 2.526650 52.28388 2.253042 8.012936       3.385286 0.11 
1 1 1 17  24 5  o 17.70392 3.605084  47.86241       17.22519 23.54710      -127.0 42.87321       34.31171 49.54349       19.91684 16.60845 5.895660 17.83673 4.084755 -1.228285      7.172449 0.03 
1 1 1 17  24 6  o 13.98510 3.252279  29.79725       12.46662 13.93246      -66.1  14.22019       16.00043 53.86288       19.88783 10.69672 3.990841 18.63750 3.942619 -7.940784      5.609907 0.02 
1 1 1 17  24 7  o 13.63323 3.303881  28.45883       12.45124 16.50615      121.3  25.64090       15.89011 32.94132       20.04111 12.93829 3.995345 14.49678 4.488723 -1.558489      6.009278 0.02 
1 1 1 17  24 8  o 9.424222 3.449428  11.29279       11.85389 1.657939      55.3   26.33322       14.85496 -15.07363      19.66831 13.03714 3.827840 7.846500 3.659098 5.190635       5.295409 0.00 
1 1 1 17  24 9  o 19.48343 2.758438  56.41293       14.59609 10.33995      100.9  66.16128       16.76734 25.91490       29.65749 21.04948 2.930442 13.80879 5.364631 7.240689       6.112835 0.02 
1 1 1 17  24 10 o 7.174964 3.132291  -0.9761609     11.85668 10.31956      174.8  -7.755922      12.90842 35.61628       29.98898 6.640836 3.049782 14.98513 5.486251 -8.344297      6.276952 0.00 
1 1 1 17  24 11 o 5.576449 2.602333  -8.490998      9.976576 9.150155      -123.3 -11.79468      11.76311 -0.2463687E-01 18.83091 5.849951 2.760024 9.017572 3.941846 -3.167622      4.812056 0.00 
1 1 1 17  24 12 o 10.22098 3.479217  15.27280       11.88641 16.67813      22.7   7.690443       15.19401 27.23298       19.08266 9.264666 3.760179 13.11533 4.408623 -3.850669      5.794386 0.01 
1 1 1 17  24 13 o 10.03508 4.136642  8.682076       18.74722 8.308491      132.4  0.000000       0.000000 8.682076       18.74722 ?        ?        10.03508 4.136642 ?              ?        0.01 
1 1 1 17  24 14 o 9.862240 3.650445  13.01379       13.33749 12.53026      66.2   11.15086       15.15269 19.42185       28.10310 9.786282 3.825236 12.54134 5.105041 -2.755059      6.379175 0.01 
1 1 1 17  24 15 o 18.17501 3.288549  51.29660       16.08440 8.177447      -127.8 63.80375       18.77346 16.77689       31.18882 20.22308 3.446104 12.56238 5.269447 7.660694       6.296246 0.01 
1 1 1 17  25 0  o 38.13469 2.037109  207.5533       21.62551 25.74550      75.4   225.1575       25.63956 164.1595       40.25460 39.59679 2.327876 32.55362 4.550057 7.043171       5.110971 0.09 
1 1 1 17  25 1  o 19.27716 2.272394  53.85853       12.00387 17.91366      159.2  74.38321       18.41790 38.70189       15.82718 22.42194 3.016514 15.86364 3.647323 6.558304       4.733109 0.03 
1 1 1 17  25 2  o 9.084816 3.294593  10.44651       10.77803 22.72505      7.1    -8.834702      14.97524 31.16796       15.52446 7.200315 3.298596 14.18150 3.829225 -6.981184      5.054078 0.02 
1 1 1 17  25 3  o 33.19649 1.734148  156.7830       16.02805 10.47088      104.7  171.1775       22.47121 141.8754       22.86816 34.43576 2.349718 31.19868 2.648526 3.237082       3.540602 0.03 
1 1 1 17  25 4  o 14.89626 3.743916  34.58416       15.56151 9.195847      -169.7 59.01035       36.79454 29.26332       17.17298 18.55807 6.118713 13.70269 4.138493 4.855378       7.386865 0.01 
1 1 1 17  25 5  o 15.57677 2.985601  36.63211       12.52057 24.38186      -35.8  40.56245       16.96285 31.92781       18.55800 16.09282 3.828620 14.23006 4.303086 1.862761       5.759765 0.04 
1 1 1 17  25 6  o 16.40789 2.956342  40.59800       13.05405 26.51632      104.9  51.14230       17.78155 28.27193       19.22530 18.16512 3.630686 13.48817 4.421645 4.676942       5.721261 0.04 
1 1 1 17  25 7  o 19.05980 2.493177  53.55349       12.95848 1.566420      49.8   71.62470       17.02735 28.68175       19.97591 21.92406 2.846980 13.53292 4.510019 8.391140       5.333439 0.00 
1 1 1 17  25 8  o 28.98152 1.921968  120.7941       15.47454 13.80017      -104.9 140.8014       20.02765 91.15540       24.37620 31.10026 2.321668 24.21925 3.721291 6.881006       4.386131 0.04 
1 1 1 17  25 9  o 23.18608 2.346631  78.81885       14.99232 6.411304      58.8   89.55250       17.34275 47.07460       29.82475 24.62217 2.558297 16.45452 5.511313 8.167645       6.076138 0.01 
1 1 1 17  25 10 o 7.986134 3.286972  4.469838       11.81277 5.889826      129.2  17.39651       13.17028 -48.71696      26.71489 10.79871 3.662484 7.365592 3.631192 3.433115       5.157455 0.00 
1 1 1 17  25 11 o 9.128458 3.415201  10.62283       11.73388 26.26182      -27.0  3.372566       15.12630 21.57799       18.59367 8.561885 3.634457 11.98603 4.329959 -3.424148      5.653126 0.02 
1 1 1 17  25 12 o 15.98525 4.266420  42.54642       19.40916 15.12953      130.1  0.000000       0.000000 42.54642       19.40916 ?        ?        15.98525 4.266420 ?              ?        0.02 
1 1 1 17  25 13 o 9.080785 3.455613  10.22747       12.12952 1.960002      18.3   -8.822906      15.32451 42.18071       19.84689 7.142609 3.295667 15.82025 4.353682 -8.677637      5.460400 0.00 
1 1 1 17  25 14 o 8.863589 3.586512  7.395242       13.77503 9.707689      -171.5 16.69477       15.71486 -23.45136      28.62093 10.80560 3.968931 8.924094 4.238286 1.881508       5.806503 0.01 
1 1 1 17  26 0  o 33.12822 1.334983  155.2069       12.33088 4.319828      107.6  143.4593       23.65908 159.5882       14.44844 31.24230 2.738118 33.52370 1.546787 -2.281399      3.144811 0.02 
1 1 1 17  26 1  o 31.24376 1.878466  139.8049       16.32176 9.884521      16.6   140.4924       22.67723 139.0658       23.51021 30.95149 2.647801 30.72596 2.768329 0.2255344      3.830730 0.03 
1 1 1 17  26 2  o 19.65026 2.309281  56.42568       12.43644 11.69128      55.8   59.19620       17.95690 53.87180       17.24054 19.66499 3.390768 18.72606 3.421322 0.9389286      4.816923 0.02 
1 1 1 17  26 3  o 20.49978 2.232737  61.22948       12.58145 40.12892      -171.9 58.95760       17.70413 63.54747       17.88293 19.62937 3.348197 20.44936 3.237732 -0.8199902     4.657610 0.09 
1 1 1 17  26 4  f 9.536327 3.334659  12.64288       10.94624 12.68602      -34.9  18.68495       14.52510 4.701066       16.65275 11.25226 3.845721 9.163269 3.847468 2.088990       5.439906 0.01 
1 1 1 17  26 5  o 12.01066 3.189200  22.36672       10.88026 21.81037      110.7  32.12452       13.90373 6.951363       17.47559 14.29026 3.508629 9.611840 3.981048 4.678417       5.306526 0.03 
1 1 1 17  26 6  o 5.537611 2.604188  -9.870394      10.32084 6.972284      125.8  -16.98410      12.86825 2.957190       17.28000 5.737792 2.756527 9.009856 3.856375 -3.272064      4.740261 0.00 
1 1 1 17  26 7  o 9.000599 3.581643  8.252116       13.49890 14.38955      -72.1  16.45606       15.24877 -21.46525      29.02210 10.77466 3.917125 9.183612 4.333590 1.591049       5.841564 0.01 
1 1 1 17  26 8  o 5.815416 2.693116  -7.386824      10.37112 4.209759      44.9   -6.542647      12.66486 -9.105266      18.06970 6.650489 3.041735 7.831400 3.600870 -1.180912      4.713641 0.00 
1 1 1 17  26 9  o 13.60926 3.099444  28.95256       11.52043 10.81257      32.9   26.83595       14.49996 32.57599       18.97165 12.89493 3.780665 13.98970 4.372995 -1.094772      5.780702 0.01 
1 1 1 17  26 10 o 9.965710 3.354220  14.86559       11.04611 11.42657      -133.4 19.27365       13.72740 6.768412       18.60508 11.15584 3.739081 9.646336 4.059515 1.509503       5.519093 0.01 
1 1 1 17  26 11 o 12.53058 3.460878  25.15594       12.51609 12.67752      127.9  12.86578       16.83465 40.34520       18.71516 10.23590 4.022741 15.49223 4.213358 -5.256330      5.825361 0.01 
1 1 1 17  26 12 o 15.17626 3.717741  37.62468       15.63703 2.761749      32.0   52.51730       18.44634 -0.4061975     29.47765 17.95022 3.796898 10.57218 4.757285 7.378036       6.086722 0.00 
1 1 1 17  26 13 o 22.83951 2.788395  79.07875       17.42464 4.620508      -40.6  78.71866       20.81595 79.92178       31.85030 22.34893 3.444209 20.82151 5.422356 1.527414       6.423747 0.01 
1 1 1 17  27 0  o 21.26572 1.542563  64.62081       9.102724 16.10330      35.7   37.15323       19.09937 72.69368       10.35434 15.03110 4.319357 22.52354 1.657012 -7.492448      4.626288 0.04 
1 1 1 17  27 1  o 14.69120 2.025751  31.61906       8.093760 2.867045      -118.2 85.47906       37.18541 28.94050       8.292578 21.51323 5.974405 13.98894 2.193834 7.524289       6.364465 0.00 
1 1 1 17  27 2  o 18.88767 2.410540  52.79900       12.43099 6.369996      171.3  32.74340       16.85736 76.70480       18.40448 14.18982 4.051688 22.50139 3.002404 -8.311577      5.042877 0.01 
1 1 1 17  27 3  o 11.25110 3.382098  19.73335       11.48877 6.080227      105.2  20.24304       14.73995 18.94442       18.33837 11.48125 3.874696 11.51081 4.276752 -0.2955818E-01 5.770951 0.01 
1 1 1 17  27 4  o 9.883456 3.274328  14.58888       10.53282 12.75268      -176.1 2.476729       13.79799 31.50290       16.30530 8.114059 3.458722 13.88111 3.991564 -5.767052      5.281604 0.01 
1 1 1 17  27 5  o 27.11587 1.863024  106.2904       14.02831 6.993468      30.3   98.32506       18.29495 117.6565       21.85427 25.68130 2.584910 27.93671 2.839355 -2.255411      3.839753 0.02 
1 1 1 17  27 6  o 28.70807 2.096777  120.2629       16.70174 28.51301      -38.2  137.0188       19.37732 71.84367       32.93967 30.52975 2.288398 19.53391 5.690238 10.99583       6.133154 0.08 
1 1 1 17  27 7  o 13.61151 3.018296  28.98462       11.17728 2.384756      162.9  32.37334       14.37000 23.79420       17.78442 14.12607 3.623666 12.21683 4.251894 1.909242       5.586551 0.00 
1 1 1 17  27 8  o 18.38926 2.392817  50.55043       12.00249 15.66704      102.6  75.80456       15.67596 14.76910       18.65934 22.48371 2.539900 10.71192 4.227370 11.77179       4.931708 0.03 
1 1 1 17  27 9  o 16.44392 4.185992  45.83451       19.27827 13.40075      -78.1  0.000000       0.000000 45.83451       19.27827 ?        ?        16.44392 4.185992 ?              ?        0.02 
1 1 1 17  27 10 o 9.380191 3.485410  12.04416       12.18025 15.68101      101.0  -4.281592      16.30383 32.66515       18.32347 7.783813 3.517049 13.83055 4.293656 -6.046734      5.550235 0.01 
1 1 1 17  27 11 o 10.95752 3.568243  19.04026       12.53018 17.98327      -109.5 14.68957       17.02966 24.17608       18.50253 10.45519 4.064201 12.19741 4.329435 -1.742226      5.938160 0.02 
1 1 1 17  28 0  o 9.849107 2.631342  14.94942       7.378419 4.478933      -15.3  0.000000       0.000000 14.94942       7.378419 ?        ?        9.849107 2.631342 ?              ?        0.01 
1 1 1 17  28 1  o 23.41299 1.609957  78.83163       10.46719 6.532418      137.8  44.83121       18.62559 94.52638       12.65450 16.35430 4.087836 25.56709 1.782716 -9.212784      4.459650 0.02 
1 1 1 17  28 2  o 10.25199 2.507697  16.16191       7.122539 14.93678      -119.9 15.27471       16.34153 16.36997       7.913783 10.52274 4.009386 10.27334 2.716209 0.2493992      4.842826 0.02 
1 1 1 17  28 3  o 25.33872 2.005700  93.84603       14.08338 23.18786      95.6   88.42688       19.08152 100.3302       20.87259 24.02865 2.900961 25.55075 2.979761 -1.522099      4.158672 0.07 
1 1 1 17  28 4  o 14.04950 3.306879  31.67898       12.76329 12.98125      -52.0  29.75956       15.45942 35.78815       22.61964 13.36102 3.899982 14.25324 4.799885 -0.8922243     6.184558 0.02 
1 1 1 17  28 5  o 18.94452 2.453088  53.96548       12.67943 3.431921      39.2   85.38409       16.50420 8.713151       19.80713 23.84577 2.515105 9.966290 4.191053 13.87948       4.887809 0.01 
1 1 1 17  28 6  o 12.73526 3.174045  25.99579       11.25288 5.234208      76.0   31.40733       14.62697 18.14832       17.61403 13.74849 3.718855 11.05137 4.173674 2.697125       5.590119 0.01 
1 1 1 17  28 7  o 8.471054 3.264157  8.799932       10.91340 7.992207      -171.2 -0.9808302     13.85249 24.80384       17.71962 7.538534 3.334821 12.22540 4.244769 -4.686863      5.398063 0.01 
1 1 1 17  28 8  o 10.44334 3.791530  16.45949       14.28000 9.175220      4.2    -0.2559025     23.54561 26.18501       17.96007 9.527205 4.272254 12.47524 4.275986 -2.948031      6.044518 0.01 
1 1 1 17  28 9  o 9.909887 3.353120  15.18787       11.03889 10.99204      -108.2 17.75286       14.04679 11.04550       17.85084 10.66361 3.773511 9.908555 4.055249 0.7550507      5.539353 0.01 
1 1 1 17  28 10 o 17.79679 2.870329  49.25185       13.78655 8.160861      100.0  44.66835       19.33124 53.99612       19.66735 16.00384 4.251698 17.81224 4.044635 -1.808405      5.868221 0.02 
1 1 1 17  29 0  o 16.49457 1.985118  40.28150       8.964575 19.69226      -121.5 14.68235       17.74413 49.05473       10.38775 10.39238 4.115749 18.17253 2.083590 -7.780150      4.613105 0.05 
1 1 1 17  29 1  o 16.49533 2.020696  40.35411       9.118373 11.89975      46.0   25.17073       17.04395 46.44241       10.79280 12.19310 4.165884 17.59624 2.246511 -5.403149      4.733012 0.03 
1 1 1 17  29 2  o 14.04191 2.473069  30.22360       9.348002 14.44801      -21.1  24.88365       19.71844 31.77165       10.61688 12.18184 4.450464 14.25681 2.765210 -2.074969      5.239563 0.03 
1 1 1 17  29 3  o 8.871222 3.558405  8.921824       13.43186 6.214176      -27.7  10.99994       15.16572 1.360485       28.92861 9.485173 3.789083 10.32990 4.674488 -0.8447275     6.017307 0.01 
1 1 1 17  29 4  o 14.84704 2.360847  33.53027       9.465538 10.70648      113.7  -0.1378381     15.02789 55.67147       12.18679 7.857606 3.474816 19.22911 2.314905 -11.37150      4.175301 0.02 
1 1 1 17  29 5  f 16.46210 2.736148  42.14550       12.14291 4.294520      -129.4 38.79020       16.02506 46.66978       18.60839 15.09890 3.801740 16.38508 4.080468 -1.286183      5.577047 0.01 
1 1 1 17  29 6  o 10.13240 3.589811  15.94349       12.71561 11.67661      172.3  7.324087       14.99906 37.96523       23.97459 8.857102 3.680045 14.21615 4.937363 -5.359048      6.157945 0.01 
1 1 1 17  29 7  f 13.92426 3.069542  31.22336       11.61942 9.420988      2.9    30.69599       14.92041 32.03609       18.52226 13.38529 3.808491 13.39836 4.336465 -0.1306915E-01 5.771441 0.01 
1 1 1 17  29 8  o 11.72376 3.371772  22.69441       11.63389 13.39332      -92.9  25.14691       14.94547 18.92322       18.53294 12.14579 3.892075 11.06141 4.255918 1.084384       5.767242 0.02 
1 1 1 17  30 0  o 6.030725 2.630145  0.1625574E-02  8.341969 16.47303      -56.0  4.829060       15.33866 -2.025905      9.940611 8.448708 3.625082 6.217964 2.783045 2.230743       4.570182 0.01 
1 1 1 17  30 1  o 12.15890 2.783970  23.68495       9.253051 14.58377      -38.1  16.87092       16.50404 26.80873       11.17450 10.43421 4.015790 12.74605 3.155006 -2.311841      5.106920 0.03 
1 1 1 17  30 2  o 8.651615 2.987906  11.38619       8.774673 11.45733      107.0  11.10460       15.92625 11.50892       10.51446 9.444642 3.843610 8.853594 3.247381 0.5910482      5.031781 0.01 
1 1 1 17  30 3  o 9.048902 3.037672  12.77479       9.059927 14.31227      23.6   12.15019       15.89731 13.07523       11.02567 9.610769 3.865623 9.265532 3.335979 0.3452368      5.106055 0.02 
1 1 1 17  30 4  f 8.104317 3.065379  8.795708       9.509867 20.61174      -154.5 11.39530       18.99840 7.926579       10.98516 9.873036 4.125010 8.167486 3.237164 1.705550       5.243562 0.02 
1 1 1 17  30 5  o 11.94106 3.843311  24.79969       14.56201 8.568500      82.3   41.13537       25.67079 17.04911       17.68225 14.27733 5.096224 10.54479 4.129132 3.732543       6.559057 0.01 
1 1 1 17  30 6  o 13.89826 2.539092  30.15118       9.496191 14.93098      -9.1   17.38470       15.54115 37.75775       11.99615 10.46113 3.926955 15.36207 2.901308 -4.900940      4.882475 0.03 
1 1 1 17  30 7  o 10.19514 3.435706  16.89062       11.58922 19.24808      -149.7 21.72575       14.76393 9.128518       18.70628 11.30261 3.876799 9.550015 4.047304 1.752593       5.604484 0.02 
1 1 1 17  31 0  o 5.259399 2.595908  -24.98782      13.79187 9.906352      47.9   -14.53664      15.96783 -55.68744      27.36717 6.505648 3.110781 6.773322 3.393071 -0.2676735     4.603248 0.01 
1 1 1 17  31 1  o 12.11694 2.827943  23.98058       9.398200 8.179001      -105.9 10.57527       16.75023 30.13963       11.35374 9.302418 3.878923 13.44893 3.087059 -4.146510      4.957417 0.01 
1 1 1 17  31 2  o 11.16498 2.963948  20.67094       9.398997 9.318144      -113.1 -1.551540      15.95949 32.47131       11.62976 7.677224 3.473255 13.99312 3.060149 -6.315893      4.629040 0.02 
1 1 1 17  31 3  o 17.44266 2.240342  46.60059       10.66607 13.33038      134.5  20.71093       17.21602 62.72827       13.58800 10.92042 4.125797 20.08574 2.473532 -9.165319      4.810464 0.03 
1 1 1 17  31 4  o 8.481771 3.048472  10.87049       9.202469 4.705369      127.7  10.55535       16.11465 11.02300       11.21013 9.247034 3.825768 8.732337 3.322293 0.5146971      5.066965 0.01 
1 1 1 17  31 5  o 14.60094 2.601753  33.68190       10.22426 14.99923      -17.8  10.20708       16.56919 48.11670       12.99288 9.275622 3.862047 17.38510 2.767655 -8.109481      4.751350 0.03 
1 1 1 17  32 0  o 8.370623 3.025862  10.99308       9.082056 13.46453      -175.1 -0.9127509     17.11791 15.65748       10.71442 7.799572 3.555427 9.581404 3.302006 -1.781832      4.852247 0.02 
1 1 1 17  32 1  o 20.92551 2.087929  66.79574       12.04405 2.379253      177.6  36.15411       18.91992 87.67294       15.61707 13.35397 4.386864 23.69584 2.391633 -10.34187      4.996448 0.01 
1 1 1 17  32 2  o 10.11620 3.237658  17.54113       10.34450 6.374378      121.1  32.35065       24.52412 14.33589       11.40915 12.36435 4.856489 9.341794 3.389411 3.022555       5.922296 0.01 
1 1 1 18  0  0  o 51.97695 2.005615  379.2750       29.02657 49.53592      0.0    379.2750       29.02657 379.2750       29.02657 51.97695 2.005615 51.97695 2.005615 0.000000       0.000000 0.08 
1 1 1 18  0  1  o 46.51145 2.089585  304.1971       27.02867 21.61479      180.0  304.1971       27.02867 304.1971       27.02867 46.51145 2.089585 46.51145 2.089585 0.000000       0.000000 0.03 
1 1 1 18  0  2  o 6.596735 4.090504  4.111293       15.03158 42.44001      180.0  4.111293       15.03158 4.111293       15.03158 6.596735 4.090504 6.596735 4.090504 0.000000       0.000000 0.01 
1 1 1 18  0  3  o 36.28796 2.861809  187.5536       28.58738 92.19731      0.0    187.5536       28.58738 187.5536       28.58738 36.28796 2.861809 36.28796 2.861809 0.000000       0.000000 0.08 
1 1 1 18  0  4  o 46.66354 2.237609  306.4808       29.01891 41.74244      180.0  306.4808       29.01891 306.4808       29.01891 46.66354 2.237609 46.66354 2.237609 0.000000       0.000000 0.05 
1 1 1 18  0  5  o 40.87728 4.126791  241.0067       45.94213 9.422202      180.0  241.0067       45.94213 241.0067       45.94213 40.87728 4.126791 40.87728 4.126791 0.000000       0.000000 0.01 
1 1 1 18  0  6  o 84.78708 2.228581  1007.063       52.70967 66.23563      180.0  1007.063       52.70967 1007.063       52.70967 84.78708 2.228581 84.78708 2.228581 0.000000       0.000000 0.12 
1 1 1 18  0  7  o 136.4261 3.866220  2612.497       147.0975 47.15974      0.0    2612.497       147.0975 2612.497       147.0975 136.4261 3.866220 136.4261 3.866220 0.000000       0.000000 0.14 
1 1 1 18  0  8  o 223.8848 3.659395  7023.645       228.7615 19.37255      180.0  7023.645       228.7615 7023.645       228.7615 223.8848 3.659395 223.8848 3.659395 0.000000       0.000000 0.09 
1 1 1 18  0  9  o 72.19821 2.353077  731.2589       47.35067 25.29854      180.0  731.2589       47.35067 731.2589       47.35067 72.19821 2.353077 72.19821 2.353077 0.000000       0.000000 0.04 
1 1 1 18  0  10 o 19.22383 5.838271  64.35397       27.36411 79.81605      0.0    64.35397       27.36411 64.35397       27.36411 19.22383 5.838271 19.22383 5.838271 0.000000       0.000000 0.03 
1 1 1 18  0  11 o 60.16111 2.505347  509.0739       41.94448 68.97919      180.0  509.0739       41.94448 509.0739       41.94448 60.16111 2.505347 60.16111 2.505347 0.000000       0.000000 0.09 
1 1 1 18  0  12 o 46.69908 2.691730  308.3951       34.85047 40.44002      0.0    308.3951       34.85047 308.3951       34.85047 46.69908 2.691730 46.69908 2.691730 0.000000       0.000000 0.05 
1 1 1 18  0  13 o 166.3345 4.225312  3899.648       196.0732 39.50621      180.0  3899.648       196.0732 3899.648       196.0732 166.3345 4.225312 166.3345 4.225312 0.000000       0.000000 0.18 
1 1 1 18  0  14 o 156.4113 2.959107  3435.079       129.2078 34.03199      0.0    3435.079       129.2078 3435.079       129.2078 156.4113 2.959107 156.4113 2.959107 0.000000       0.000000 0.15 
1 1 1 18  0  15 o 51.55436 2.631160  375.5918       37.67214 56.04586      180.0  375.5918       37.67214 375.5918       37.67214 51.55436 2.631160 51.55436 2.631160 0.000000       0.000000 0.08 
1 1 1 18  0  16 o 100.8216 2.498678  1428.662       70.28648 30.59898      180.0  1428.662       70.28648 1428.662       70.28648 100.8216 2.498678 100.8216 2.498678 0.000000       0.000000 0.09 
1 1 1 18  0  17 o 18.99827 7.825097  73.21867       41.11597 1.863397      180.0  73.21867       41.11597 73.21867       41.11597 18.99827 7.825097 18.99827 7.825097 0.000000       0.000000 0.00 
1 1 1 18  0  18 o 35.71354 2.904721  183.1357       28.52789 0.6401372     0.0    183.1357       28.52789 183.1357       28.52789 35.71354 2.904721 35.71354 2.904721 0.000000       0.000000 0.00 
1 1 1 18  0  19 o 46.84453 2.460259  311.2456       31.99560 2.258379      180.0  311.2456       31.99560 311.2456       31.99560 46.84453 2.460259 46.84453 2.460259 0.000000       0.000000 0.00 
1 1 1 18  0  20 o 60.23992 2.216986  512.4019       37.19799 36.10693      180.0  512.4019       37.19799 512.4019       37.19799 60.23992 2.216986 60.23992 2.216986 0.000000       0.000000 0.07 
1 1 1 18  0  21 o 8.432337 4.800461  13.65382       17.64331 40.71373      0.0    13.65382       17.64331 13.65382       17.64331 8.432337 4.800461 8.432337 4.800461 0.000000       0.000000 0.01 
1 1 1 18  0  22 o 24.33118 4.833477  94.35927       29.18773 11.25148      180.0  94.35927       29.18773 94.35927       29.18773 24.33118 4.833477 24.33118 4.833477 0.000000       0.000000 0.01 
1 1 1 18  0  23 o 6.226294 4.233512  -11.13176      22.37753 31.62626      180.0  -11.13176      22.37753 -11.13176      22.37753 6.226294 4.233512 6.226294 4.233512 0.000000       0.000000 0.01 
1 1 1 18  1  0  o 170.8274 2.075087  4081.055       99.03866 60.89337      -119.9 4071.254       139.4408 4091.032       140.6912 170.5297 2.926705 170.9410 2.945844 -0.4112701     4.152541 0.29 
1 1 1 18  1  1  o 229.1143 2.983507  7349.774       190.9810 63.84396      148.6  7527.012       239.8947 7043.047       315.5872 231.7174 3.705536 223.8093 5.046966 7.908127       6.261219 0.37 
1 1 1 18  1  2  o 133.3568 1.777188  2486.361       66.21543 61.59539      48.3   2499.528       93.89501 2473.334       93.39254 133.6550 2.514470 132.9529 2.514222 0.7021484      3.555822 0.21 
1 1 1 18  1  3  o 45.58620 1.509169  290.7918       19.19477 23.00315      -2.2   301.5032       27.33223 280.3682       26.96255 46.38220 2.114740 44.71990 2.164417 1.662300       3.026024 0.03 
1 1 1 18  1  4  f 111.7996 1.879099  1747.740       58.69494 38.06929      102.8  1783.297       99.73116 1728.899       72.59964 112.7876 3.168029 111.1662 2.337496 1.621414       3.937042 0.10 
1 1 1 18  1  5  o 57.91816 1.844609  469.5308       29.81094 15.04764      -27.6  431.7877       55.52987 484.8128       35.33438 55.37881 3.608644 58.83349 2.153254 -3.454678      4.202239 0.02 
1 1 1 18  1  6  o 67.72750 1.865953  641.9326       35.27464 13.34102      5.1    727.2214       69.05091 611.8153       41.03277 71.94247 3.445382 66.09293 2.225280 5.849533       4.101528 0.02 
1 1 1 18  1  7  o 117.7476 1.742020  1938.700       57.30808 37.49839      -138.6 1922.520       80.58665 1955.253       81.51301 117.1981 2.461115 118.1909 2.468494 -0.9928207     3.485764 0.09 
1 1 1 18  1  8  o 12.59259 4.083014  21.54034       16.41604 61.56891      134.6  -10.02895      22.51085 57.39881       23.99139 9.356864 4.187989 19.81723 4.443114 -10.46037      6.105777 0.02 
1 1 1 18  1  9  o 69.69100 1.987176  680.0583       38.65274 51.46863      -104.0 650.4418       45.04645 762.7422       75.26685 68.12132 2.370440 73.61105 3.671324 -5.489738      4.370080 0.08 
1 1 1 18  1  10 o 48.91441 1.830498  335.2006       24.97181 63.02903      54.2   333.7281       34.94617 336.7371       35.69673 48.73803 2.575521 48.95309 2.619521 -0.2150612     3.673581 0.07 
1 1 1 18  1  11 o 33.58740 2.276608  158.7505       21.23740 23.50754      -98.4  152.3959       28.99725 166.1031       31.19103 32.78468 3.206697 34.22602 3.302816 -1.441349      4.603422 0.02 
1 1 1 18  1  12 o 47.82384 2.138624  321.1092       28.50294 29.35518      -123.9 279.7888       35.23665 399.3224       48.47884 44.54356 2.846276 53.17582 3.279025 -8.632259      4.342038 0.04 
1 1 1 18  1  13 o 73.58900 1.725107  758.2866       35.46826 81.94840      -175.7 771.0406       50.23732 745.6111       50.08242 74.07994 2.430543 72.84087 2.464479 1.239067       3.461387 0.16 
1 1 1 18  1  14 o 39.41163 2.296886  218.7794       25.18191 24.08865      92.3   224.9650       40.42859 214.8582       32.18865 39.71535 3.685554 38.94611 2.980855 0.7692375      4.740127 0.03 
1 1 1 18  1  15 o 81.91975 1.738075  940.6328       39.78029 59.71601      5.4    955.7858       56.38616 925.6169       56.13037 82.40430 2.451857 81.08499 2.480605 1.319313       3.487837 0.14 
1 1 1 18  1  16 o 69.76740 2.047735  684.4601       39.87190 9.841171      -12.1  680.4332       71.96802 686.2436       47.89408 69.03352 3.745401 69.75669 2.461309 -0.7231750     4.481749 0.02 
1 1 1 18  1  17 o 31.17783 2.285825  137.7172       19.77292 5.837181      -77.5  149.8539       28.20740 125.9920       27.72509 32.33104 3.163141 29.55299 3.420949 2.778057       4.659222 0.01 
1 1 1 18  1  18 o 49.34957 2.045989  343.6319       28.14845 25.96613      -12.9  356.7300       34.11123 315.6767       49.83377 50.17826 2.440481 46.70397 3.853336 3.474293       4.561156 0.04 
1 1 1 18  1  19 o 45.12239 1.704274  286.7854       21.44673 19.94213      136.2  302.1067       30.48227 271.7660       30.18048 46.13778 2.372689 43.72110 2.480906 2.416687       3.432863 0.03 
1 1 1 18  1  20 o 9.653437 3.740987  9.125091       14.39467 30.22768      -146.2 0.4845769      17.64193 26.33504       24.89809 9.104055 3.896620 14.03834 5.018040 -4.934281      6.353296 0.01 
1 1 1 18  1  21 o 16.09791 2.981704  38.28519       12.91675 43.39073      29.1   36.41489       17.97629 40.28158       18.57237 15.47204 4.095167 16.25960 4.092075 -0.7875605     5.789255 0.02 
1 1 1 18  1  22 o 10.28366 4.019618  10.32639       16.73169 10.71145      -0.1   -7.193915      24.09554 26.64059       23.25138 9.719367 4.342801 13.83874 4.858522 -4.119373      6.516530 0.00 
1 1 1 18  1  23 o 8.022232 3.589679  -5.829585      16.52661 14.35693      172.3  16.80935       23.34622 -28.56941      23.39819 12.32910 4.767946 7.913777 3.779049 4.415325       6.083956 0.00 
1 1 1 18  2  0  o 145.5222 2.173607  2961.888       88.37334 39.30185      67.7   3762.634       129.1719 2257.289       121.1691 163.9497 2.819985 126.8797 3.421255 37.06993       4.433656 0.17 
1 1 1 18  2  1  o 91.68023 1.495720  1174.852       38.31217 121.5120      -1.2   1163.630       54.01798 1186.211       54.34671 91.21474 2.119642 92.09594 2.112136 -0.8812027     2.992324 0.29 
1 1 1 18  2  2  o 116.9678 1.664687  1912.615       54.40137 91.11653      141.6  1937.141       77.55744 1888.859       76.32762 117.6726 2.359051 116.1975 2.351117 1.475128       3.330596 0.27 
1 1 1 18  2  3  o 21.11248 2.279143  63.07608       13.23097 69.03204      -83.5  55.46057       18.04725 71.92578       19.45476 19.61362 3.417531 22.43773 3.193436 -2.824108      4.677344 0.04 
1 1 1 18  2  4  o 33.07174 1.814091  153.3865       16.69785 19.07703      -167.2 153.1592       22.89496 153.6449       24.40605 32.98906 2.502717 33.02499 2.667801 -0.3593445E-01 3.657971 0.01 
1 1 1 18  2  5  o 102.1485 2.292324  1459.802       65.42122 56.08488      155.9  0.000000       0.000000 1459.802       65.42122 ?        ?        102.1485 2.292324 ?              ?        0.13 
1 1 1 18  2  6  o 80.40254 1.556836  903.7299       34.97224 85.04796      -1.8   935.0579       49.77790 873.1940       49.14460 81.72641 2.181986 78.97081 2.229633 2.755600       3.119668 0.15 
1 1 1 18  2  7  o 161.2051 2.044920  3635.243       92.10136 26.78157      157.3  3614.591       129.5607 3656.341       130.9524 160.6374 2.886794 161.5603 2.901136 -0.9228516     4.092697 0.09 
1 1 1 18  2  8  o 78.94392 1.611370  871.3793       35.54060 51.39120      52.5   870.0518       49.88389 872.7478       50.64885 78.81673 2.267685 78.93600 2.299040 -0.1192780     3.229239 0.09 
1 1 1 18  2  9  o 43.85444 1.934699  269.5782       23.64653 24.89292      153.7  267.1133       32.35318 272.4048       34.64703 43.58595 2.669611 43.99932 2.833507 -0.4133720     3.893018 0.02 
1 1 1 18  2  10 o 33.89140 2.716762  162.0144       25.50951 76.18015      -137.1 160.5625       28.79470 167.3106       54.99432 33.68993 3.093667 33.84518 6.037283 -0.1552544     6.783772 0.06 
1 1 1 18  2  11 o 120.6449 1.830307  2037.027       61.69411 78.90322      56.3   2013.219       85.40625 2063.007       89.21567 119.8341 2.550930 121.2928 2.632664 -1.458664      3.665810 0.21 
1 1 1 18  2  12 o 48.45257 1.897179  329.2581       25.63279 56.80271      -31.8  343.7139       35.90527 314.2330       36.60533 49.42076 2.609637 47.22261 2.786884 2.198151       3.817974 0.07 
1 1 1 18  2  13 o 27.01228 2.784531  103.6340       20.71397 46.81586      124.2  104.6642       28.73313 102.5194       29.88902 26.93191 3.934741 26.60112 4.157616 0.3307896      5.724330 0.04 
1 1 1 18  2  14 f 33.12962 2.335720  154.8694       21.48105 43.35328      -105.2 126.9033       29.43842 186.7181       31.41545 29.74640 3.616383 36.26061 3.131629 -6.514210      4.783861 0.04 
1 1 1 18  2  15 o 31.67428 2.719322  142.3374       23.83190 55.32626      -28.5  144.4130       38.09209 141.0025       30.54932 31.51147 4.450438 31.35584 3.549512 0.1556263      5.692577 0.05 
1 1 1 18  2  16 o 69.00226 1.718283  667.8779       33.12599 16.12896      136.2  660.7908       46.23800 675.3513       47.48119 68.45490 2.421409 69.19558 2.459937 -0.7406845     3.451740 0.03 
1 1 1 18  2  18 o 38.92859 1.925538  213.7995       20.87765 10.89028      -160.3 243.3125       29.69738 184.9602       29.35647 41.37812 2.581700 35.95740 2.948027 5.420723       3.918678 0.01 
1 1 1 18  2  19 f 10.37889 4.182838  7.964563       18.65328 40.20375      124.5  7.964563       18.65328 0.000000       0.000000 10.37889 4.182838 ?        ?        ?              ?        0.01 
1 1 1 18  2  20 o 29.66793 1.943785  124.7671       16.02314 30.52284      39.2   143.6297       22.56881 105.5961       22.75259 31.67564 2.572308 26.98078 3.073032 4.694862       4.007530 0.03 
1 1 1 18  2  21 o 30.67885 2.075659  133.8244       17.68648 36.90564      -81.2  156.2151       30.69220 122.6927       21.64090 32.69651 3.409872 29.19612 2.682990 3.500389       4.338854 0.04 
1 1 1 18  2  22 o 7.031916 3.171424  -6.079273      13.18556 33.71850      -179.1 -15.82967      22.22740 -0.7850745     16.37864 8.547388 3.952796 8.589443 3.716124 -0.4205513E-01 5.425326 0.01 
1 1 1 18  2  23 o 27.54111 3.925539  113.5329       29.35190 27.64046      37.5   113.5329       29.35190 0.000000       0.000000 27.54111 3.925539 ?        ?        ?              ?        0.02 
1 1 1 18  3  0  o 199.4910 2.685227  5569.955       149.6633 64.18203      149.6  5686.031       185.9967 5356.765       252.0679 201.4608 3.304486 195.2735 4.620228 6.187271       5.680329 0.36 
1 1 1 18  3  1  o 192.3158 2.261091  5173.601       121.4910 60.06898      75.8   5262.750       174.1724 5089.121       169.5492 193.8329 3.216185 190.6138 3.183689 3.219116       4.525452 0.30 
1 1 1 18  3  2  o 157.1614 1.963290  3453.952       86.20673 65.48566      -44.9  3428.096       120.9819 3480.621       122.8694 156.4932 2.767032 157.6850 2.788962 -1.191772      3.928712 0.25 
1 1 1 18  3  3  o 59.62299 1.472147  496.8932       24.52312 62.26309      -32.3  509.8077       34.56386 483.8022       34.79919 60.34133 2.053192 58.77560 2.122634 1.565735       2.953163 0.09 
1 1 1 18  3  4  o 153.9056 2.833840  3316.361       121.8542 66.64624      -123.6 3294.267       172.8494 3338.191       171.8110 153.1623 4.042828 154.1908 3.991600 -1.028519      5.681314 0.24 
1 1 1 18  3  5  o 155.9725 2.314182  3403.709       100.8454 15.01292      141.1  3521.524       183.2701 3352.546       120.7735 158.3236 4.146764 154.7408 2.793548 3.582779       4.999956 0.05 
1 1 1 18  3  6  o 195.7948 2.325483  5364.269       127.2112 72.79713      47.3   5371.592       179.9651 5356.955       179.8424 195.7643 3.290365 195.4970 3.292617 0.2673492      4.654871 0.30 
1 1 1 18  3  7  f 59.61752 1.796227  497.4978       29.88479 67.61996      -128.2 495.1904       46.36204 499.1382       39.08945 59.39449 2.801763 59.67385 2.349168 -0.2793617     3.656291 0.09 
1 1 1 18  3  8  o 106.9048 1.692793  1598.141       50.56054 50.60748      -76.0  1562.714       70.14306 1636.455       72.94611 105.6614 2.376061 108.1221 2.414777 -2.460678      3.387744 0.11 
1 1 1 18  3  9  o 45.76160 2.038464  293.6062       25.99702 88.43522      99.1   261.1187       31.23442 366.8572       46.90098 43.09732 2.606194 51.02784 3.307578 -7.930511      4.210977 0.09 
1 1 1 18  3  10 o 46.89069 1.885058  308.1555       24.64541 53.12883      -54.0  339.0020       34.66396 276.6235       35.04695 49.12366 2.534236 44.32572 2.845003 4.797943       3.810039 0.06 
1 1 1 18  3  11 o 63.33973 2.041292  562.3466       36.07653 60.37307      -152.1 543.0308       42.06441 616.0757       70.15578 62.19759 2.425290 66.02917 3.819214 -3.831589      4.524205 0.09 
1 1 1 18  3  12 o 36.71846 2.189455  189.6391       22.35911 31.62752      91.9   193.9415       31.40021 185.2137       31.84561 37.01476 3.063733 36.14690 3.185889 0.8678513      4.419994 0.03 
1 1 1 18  3  13 o 54.39511 2.228121  415.7184       33.79007 12.92211      5.1    342.2218       61.80929 447.0465       40.35407 48.87009 4.580263 56.35858 2.569571 -7.488491      5.251810 0.02 
1 1 1 18  3  14 o 73.22952 1.734841  751.3210       35.49414 48.21786      -89.2  748.4326       49.33837 754.4195       51.10059 72.94753 2.424192 73.22300 2.501530 -0.2754745     3.483441 0.10 
1 1 1 18  3  15 o 37.83454 2.140356  201.6699       22.53256 15.74947      40.0   217.4462       31.11409 184.2711       32.67487 39.16463 2.863278 35.94815 3.289748 3.216480       4.361285 0.02 
1 1 1 18  3  16 o 54.64077 1.840911  419.5740       28.06336 38.55767      104.4  433.1994       39.84527 406.1622       39.53176 55.36368 2.583092 53.58833 2.648579 1.775352       3.699640 0.06 
1 1 1 18  3  17 o 45.61889 1.882670  293.0450       23.94393 29.22393      145.6  321.8562       34.08688 264.9822       33.64119 47.65288 2.569785 43.16359 2.804796 4.489296       3.804034 0.04 
1 1 1 18  3  18 o 25.06463 2.829262  90.28625       19.46692 28.65900      -84.7  83.00459       23.51137 106.1613       34.71527 23.79770 3.652662 26.56503 4.856241 -2.767326      6.076596 0.02 
1 1 1 18  3  19 o 24.99770 2.307030  89.15045       15.93087 21.60883      -16.2  98.44707       22.01831 78.93713       23.07835 26.07696 3.081617 23.12890 3.695743 2.948059       4.811952 0.02 
1 1 1 18  3  20 o 32.41208 2.137354  149.2676       19.24701 9.864683      142.6  135.4124       22.81875 183.4286       35.83036 30.71275 2.686282 35.39863 3.676358 -4.685883      4.553210 0.01 
1 1 1 18  3  21 o 38.70792 1.906555  212.2083       20.55520 35.16990      -111.2 211.0241       35.17284 212.8225       25.33107 38.06896 3.340766 38.62486 2.358584 -0.5559006     4.089454 0.04 
1 1 1 18  3  22 o 27.87588 2.185419  110.9544       16.88459 5.219419      98.8   99.07627       28.97790 117.0600       20.77571 25.60210 4.196428 28.49907 2.639219 -2.896969      4.957367 0.00 
1 1 1 18  3  23 o 16.73097 4.996208  43.50342       25.13411 32.52754      38.8   43.50342       25.13411 0.000000       0.000000 16.73097 4.996208 ?        ?        ?              ?        0.02 
1 1 1 18  4  0  o 109.0415 1.591884  1662.113       48.49693 19.94669      -153.1 1650.036       68.36050 1674.350       68.81176 108.6076 2.252860 109.4050 2.251204 -0.7973557     3.184854 0.06 
1 1 1 18  4  1  o 111.8895 1.622756  1750.113       50.72866 84.92857      -129.0 1765.859       72.18905 1734.752       71.30151 112.3516 2.299752 111.3582 2.291741 0.9934082      3.246681 0.25 
1 1 1 18  4  2  o 29.34685 3.263384  122.1342       26.30520 127.1736      -25.6  129.6318       40.75323 116.7794       34.44075 29.95815 5.048236 28.49846 4.472649 1.459692       6.744574 0.09 
1 1 1 18  4  3  f 70.39355 1.466294  692.6375       28.83797 128.9534      166.6  743.9722       41.70268 645.5938       39.92168 72.90610 2.049370 67.90685 2.106735 4.999245       2.939090 0.22 
1 1 1 18  4  4  o 87.09408 1.801847  1060.622       43.84473 90.52322      85.2   1063.223       52.92045 1054.929       78.29621 87.18246 2.172619 86.71066 3.237582 0.4718018      3.899001 0.18 
1 1 1 18  4  5  o 17.92706 2.983849  46.21584       14.41993 28.00853      -113.0 59.70868       19.52962 30.04243       21.38173 20.34145 3.566333 14.72678 4.647960 5.614678       5.858521 0.01 
1 1 1 18  4  6  o 85.69717 1.581288  1026.741       37.86066 67.26756      -92.3  1012.745       52.38680 1042.046       54.77943 85.05042 2.206488 86.26683 2.274794 -1.216415      3.169113 0.13 
1 1 1 18  4  7  o 106.2222 1.684086  1577.735       49.97932 72.81844      125.6  1583.714       69.99451 1571.516       71.38899 106.3738 2.355150 105.9585 2.411487 0.4153366      3.370756 0.16 
1 1 1 18  4  8  o 60.62588 2.093892  514.8808       35.41365 50.34138      -71.7  513.7147       47.16188 516.3883       53.62283 60.49103 2.798127 60.60518 3.177967 -0.1141434     4.234264 0.07 
1 1 1 18  4  9  o 68.50414 1.667459  656.3231       31.91412 62.87877      18.7   613.1060       43.42451 707.0821       47.06132 66.13075 2.354041 71.02213 2.375040 -4.891373      3.343998 0.10 
1 1 1 18  4  10 o 40.96392 1.988275  235.4149       22.68765 98.87438      140.3  214.2464       30.78588 260.5766       33.56424 38.98281 2.846234 43.01643 2.808098 -4.033611      3.998307 0.09 
1 1 1 18  4  11 o 61.61629 1.735782  531.7291       29.85167 63.20255      -71.4  589.5101       42.67928 476.3874       41.76872 64.81165 2.360910 58.22629 2.573925 6.585365       3.492704 0.10 
1 1 1 18  4  12 o 35.22761 3.846942  177.2389       37.24787 53.85266      -109.2 260.8678       55.08142 106.7724       50.56127 42.62535 4.703261 26.69785 6.769877 15.92750       8.243295 0.05 
1 1 1 18  4  13 f 31.75208 2.325082  142.2382       20.48330 24.52961      61.4   126.9706       27.49778 161.2711       30.70188 29.82175 3.358642 33.66259 3.307067 -3.840847      4.713509 0.02 
1 1 1 18  4  14 o 39.13413 2.083610  215.4782       22.69941 35.15701      175.4  197.5224       30.81799 236.7724       33.56073 37.31995 2.980393 40.88515 2.958023 -3.565205      4.199124 0.04 
1 1 1 18  4  15 o 29.83468 2.478269  126.1164       20.47130 33.02179      97.0   113.9716       26.91539 142.7837       31.53097 28.14817 3.497697 31.51618 3.648199 -3.368015      5.054032 0.03 
1 1 1 18  4  16 o 21.07941 3.277348  64.48073       18.67466 33.86076      65.8   99.41068       25.60605 24.79190       27.29466 26.19618 3.593176 14.30789 5.234689 11.88828       6.349243 0.02 
1 1 1 18  4  17 o 21.53036 3.310810  67.49806       19.27883 53.57046      -70.8  58.06296       23.19310 88.59191       34.67873 19.68793 4.334071 24.14095 5.288208 -4.453016      6.837347 0.04 
1 1 1 18  4  18 o 16.75079 3.425935  41.55733       15.49214 10.68668      -47.4  45.39207       21.06418 37.03895       22.86482 17.34780 4.353477 15.79630 4.776304 1.551500       6.462649 0.01 
1 1 1 18  4  19 o 9.894826 3.692638  11.07290       13.70039 29.75105      27.2   13.99040       18.00859 7.064252       21.10929 11.18969 4.221434 10.73759 4.403937 0.4521065      6.100424 0.01 
1 1 1 18  4  20 o 38.65670 1.954568  211.5728       21.04141 7.591721      -114.4 210.0692       34.66778 212.4497       26.47569 38.05894 3.292663 38.58488 2.468902 -0.5259438     4.115471 0.01 
1 1 1 18  4  21 o 31.37049 2.586154  141.3276       22.46547 27.47524      164.5  138.9130       30.42545 144.2221       33.31240 30.70862 3.615422 31.16389 3.911960 -0.4552631     5.326792 0.03 
1 1 1 18  4  22 o 17.10181 4.065304  44.78533       19.13748 27.01891      66.7   41.17356       25.54630 49.40446       28.89008 16.35254 5.068636 17.74794 5.369386 -1.395395      7.383859 0.01 
1 1 1 18  4  23 o 13.47297 5.004476  23.31768       25.10711 21.57388      -66.9  23.31768       25.10711 0.000000       0.000000 13.47297 5.004476 ?        ?        ?              ?        0.01 
1 1 1 18  5  0  o 22.76831 1.964428  73.03207       12.37410 67.30161      78.2   64.74196       16.89982 82.61326       18.16819 21.30669 2.915307 24.13909 2.742446 -2.832405      4.002502 0.04 
1 1 1 18  5  1  o 122.5594 1.988996  2100.636       68.10694 49.60173      -38.4  2142.706       124.2036 2082.548       81.44334 123.5744 3.601293 122.0009 2.389360 1.573418       4.321846 0.16 
1 1 1 18  5  2  o 103.2014 1.584349  1488.875       45.68222 69.49648      -77.7  1538.907       65.57427 1441.697       63.67637 104.8842 2.237755 101.5171 2.245063 3.367180       3.169835 0.18 
1 1 1 18  5  3  f 112.4251 1.921291  1767.540       60.34863 34.00368      -130.4 1811.823       74.30180 1681.699       103.4490 113.7957 2.337020 109.4870 3.385911 4.308769       4.114129 0.10 
1 1 1 18  5  4  o 178.7051 3.055780  4473.554       152.5703 21.45730      -176.4 4473.554       152.5703 0.000000       0.000000 178.7051 3.055780 ?        ?        ?              ?        0.09 
1 1 1 18  5  5  o 119.5928 1.729396  1999.840       57.78438 59.11135      78.6   2001.413       81.01569 1998.212       82.44188 119.5861 2.424809 119.4864 2.469555 0.9975433E-01  3.460982 0.16 
1 1 1 18  5  6  o 167.5457 2.089610  3927.159       97.81587 35.80486      67.2   3968.865       139.0742 3886.331       137.6026 168.3105 2.957498 166.5513 2.957113 1.759171       4.182262 0.13 
1 1 1 18  5  7  o 65.37978 1.802391  598.2676       32.89188 32.73580      55.2   582.2556       40.03059 631.5444       57.70857 64.46571 2.225894 67.05399 3.088680 -2.588287      3.807171 0.05 
1 1 1 18  5  8  f 43.97729 1.841172  270.9965       22.57209 48.21515      -136.1 264.7286       30.91648 278.1514       33.03193 43.40223 2.560953 44.48144 2.670228 -1.079212      3.699810 0.05 
1 1 1 18  5  9  o 122.1588 2.050303  2088.469       69.97674 31.94873      -20.3  2157.984       117.8058 2050.568       86.98550 123.9293 3.405600 120.9814 2.573459 2.947891       4.268583 0.09 
1 1 1 18  5  10 o 73.96506 1.665387  765.3456       34.41538 27.37058      29.2   732.3250       46.69974 804.5953       50.91431 72.26669 2.315936 75.74066 2.409088 -3.473969      3.341746 0.05 
1 1 1 18  5  11 o 35.94708 2.732083  182.3965       27.23350 46.47994      108.1  189.5397       51.27275 179.5892       32.14234 36.17143 5.224757 35.58804 3.269176 0.5833893      6.163246 0.04 
1 1 1 18  5  12 o 50.99134 1.825364  364.6117       25.96303 92.12869      -62.1  338.6833       34.51723 398.3942       39.39988 49.05492 2.527020 53.19397 2.659508 -4.139050      3.668626 0.13 
1 1 1 18  5  13 o 23.78134 2.965663  80.82912       19.27763 103.4094      97.6   47.07167       24.91189 131.2164       30.43562 17.87414 4.861083 30.25142 3.676405 -12.37728      6.094759 0.07 
1 1 1 18  5  14 o 61.78831 1.751134  535.4808       30.19940 33.07558      132.8  582.3839       42.25349 486.5019       43.17834 64.33695 2.354640 58.74005 2.637729 5.596901       3.535809 0.06 
1 1 1 18  5  15 o 31.27180 2.333298  138.3158       20.23915 53.84167      -76.6  155.1160       27.18765 117.4331       30.31142 33.00476 2.980470 28.46432 3.915092 4.540443       4.920482 0.05 
1 1 1 18  5  16 o 69.02627 1.916329  669.9407       36.92111 41.05710      -42.4  651.1644       44.67143 710.4158       65.58729 67.93823 2.357019 70.62418 3.333364 -2.685944      4.082506 0.09 
1 1 1 18  5  17 o 45.99220 1.826780  297.8490       23.42699 24.13579      -13.6  292.2503       31.82614 304.4701       34.61021 45.39565 2.519216 46.29046 2.687656 -0.8948097     3.683741 0.04 
1 1 1 18  5  18 o 24.72583 2.321567  87.15565       15.85011 41.43497      160.1  79.14867       21.28654 97.11928       23.74539 23.29013 3.369081 25.84310 3.368811 -2.552973      4.764409 0.03 
1 1 1 18  5  19 o 43.49977 1.977825  267.5696       23.97441 9.939133      80.3   325.7982       39.83421 234.4979       30.02035 47.64496 3.007811 40.51368 2.667015 7.131283       4.019937 0.01 
1 1 1 18  5  20 o 26.69502 2.326193  101.8682       17.17640 9.380136      -22.0  102.5329       28.19893 101.4761       21.65779 26.23448 3.971333 26.45257 2.982383 -0.2180939     4.966496 0.01 
1 1 1 18  5  21 o 26.83653 2.263565  102.9930       16.81380 19.14423      123.5  124.8957       27.92805 90.54104       21.05763 29.13501 3.501009 24.89644 3.093895 4.238571       4.672178 0.02 
1 1 1 18  5  22 o 29.13448 2.695252  122.5862       21.69039 29.55381      -122.5 111.5467       29.21574 136.1439       32.37695 27.27859 3.948069 30.18888 3.931992 -2.910286      5.572056 0.03 
1 1 1 18  6  0  o 77.24596 2.021841  835.0980       43.59735 30.06201      -111.0 0.000000       0.000000 835.0980       43.59735 ?        ?        77.24596 2.021841 ?              ?        0.07 
1 1 1 18  6  1  o 189.2407 2.232487  5009.948       118.0360 23.41219      130.3  4976.047       166.0668 5044.562       167.8029 188.4649 3.153854 189.7560 3.165141 -1.291107      4.468212 0.12 
1 1 1 18  6  2  o 149.2602 1.910741  3115.537       79.68134 52.47358      69.8   3127.202       113.1270 3104.051       112.2510 149.4588 2.709155 148.9058 2.698161 0.5529785      3.823558 0.20 
1 1 1 18  6  3  o 132.7187 2.078975  2463.809       77.08894 63.15684      67.8   2559.343       96.32084 2293.574       128.5774 135.2232 2.549519 127.8358 3.603586 7.387451       4.414281 0.21 
1 1 1 18  6  4  o 267.3446 3.430454  10020.93       256.2322 65.12834      -26.1  9996.111       312.4998 10071.86       447.6106 266.7734 4.192725 267.0237 5.999842 -0.2502136     7.319634 0.39 
1 1 1 18  6  5  o 132.0292 3.745687  2448.261       138.0299 68.98798      108.3  0.000000       0.000000 2448.261       138.0299 ?        ?        132.0292 3.745687 ?              ?        0.21 
1 1 1 18  6  6  o 73.73769 1.799394  760.4213       37.07035 5.940127      124.0  755.2739       44.97003 771.3359       65.48341 73.43477 2.194310 74.10939 3.169944 -0.6746216     3.855327 0.01 
1 1 1 18  6  7  o 160.3899 2.043573  3599.149       91.57523 45.91695      96.7   3600.423       128.8151 3597.847       130.2100 160.2980 2.876257 160.2352 2.908544 0.6278992E-01  4.090536 0.16 
1 1 1 18  6  8  o 95.66203 1.657315  1279.825       44.29508 80.07325      -132.8 1249.476       60.74796 1314.279       64.72657 94.47150 2.301548 96.88199 2.391271 -2.410492      3.318931 0.18 
1 1 1 18  6  9  o 115.0713 1.765699  1852.453       56.76680 76.87029      -10.4  1852.420       79.42740 1852.486       81.16143 114.9900 2.472291 114.9848 2.526379 0.5210876E-02  3.534800 0.20 
1 1 1 18  6  10 o 31.17993 3.468940  138.3716       29.70816 65.82574      59.7   0.000000       0.000000 138.3716       29.70816 ?        ?        31.17993 3.468940 ?              ?        0.05 
1 1 1 18  6  11 o 110.8042 1.781299  1718.841       55.14469 70.24609      -123.3 1672.504       76.11987 1770.019       79.99727 109.1866 2.495272 112.3141 2.549354 -3.127518      3.567294 0.21 
1 1 1 18  6  12 o 38.04264 2.085393  203.4862       22.08031 56.96770      98.1   235.5802       29.85377 164.7278       32.80734 40.86856 2.628499 33.99643 3.504180 6.872135       4.380444 0.06 
1 1 1 18  6  13 o 70.10531 1.694167  688.4308       33.18318 18.75684      17.3   688.8555       45.62785 687.9542       48.34626 70.00320 2.336200 69.93007 2.478422 0.7313538E-01  3.405937 0.04 
1 1 1 18  6  14 o 57.82048 1.772244  469.1050       28.59586 41.46366      92.6   486.9595       38.88900 448.0866       42.19420 58.80972 2.371694 56.34601 2.688023 2.463711       3.584746 0.07 
1 1 1 18  6  15 o 40.97058 2.704855  237.8323       30.78864 44.69194      -70.6  237.8323       30.78864 0.000000       0.000000 40.97058 2.704855 ?        ?        ?              ?        0.06 
1 1 1 18  6  16 o 36.70662 2.109388  190.2314       21.54165 23.18055      -144.5 203.2251       29.84356 176.0970       31.12588 37.78353 2.848042 35.06444 3.212869 2.719086       4.293468 0.03 
1 1 1 18  6  18 o 38.21544 1.809435  206.0092       19.26448 19.99838      175.3  215.8035       26.44022 194.9262       28.12605 38.96297 2.441125 36.93721 2.745045 2.025761       3.673467 0.03 
1 1 1 18  6  19 o 10.14817 3.635160  12.93718       13.07328 11.02496      35.0   -0.1817841     16.82079 32.95156       20.77627 8.817825 3.790018 14.87036 4.564320 -6.052537      5.932727 0.00 
1 1 1 18  6  20 o 29.11363 2.160331  120.7190       17.44704 9.624973      -9.1   165.0762       28.99290 95.53712       21.84512 33.75182 3.109495 25.60355 3.118043 8.148270       4.403539 0.01 
1 1 1 18  6  21 o 25.97656 2.301943  96.66052       16.53379 12.76941      -18.3  132.7637       28.06955 77.47928       20.45978 30.07733 3.399829 22.92889 3.287741 7.148438       4.729490 0.01 
1 1 1 18  6  22 o 26.34207 2.919561  101.0462       21.12679 7.040596      75.1   76.04505       27.99888 134.1005       32.19402 22.11366 4.678046 29.93111 3.945849 -7.817451      6.119954 0.01 
1 1 1 18  7  0  o 35.01521 1.609735  171.7698       15.70575 53.93507      -0.6   184.7139       22.30023 159.0302       22.12339 36.26929 2.211200 33.62900 2.369828 2.640293       3.241218 0.05 
1 1 1 18  7  1  o 90.65582 1.698751  1149.083       43.02651 39.35793      -27.4  1201.214       72.22493 1120.405       53.56985 92.57851 2.795528 89.49431 2.142467 3.084198       3.522094 0.10 
1 1 1 18  7  2  o 104.9796 1.598614  1540.751       46.88775 60.71093      -84.8  1606.448       67.70490 1480.204       64.99659 107.1522 2.261561 102.8557 2.261786 4.296478       3.198489 0.17 
1 1 1 18  7  3  o 76.34712 1.744646  815.0447       37.21439 115.2442      119.9  798.7328       44.65725 852.1171       67.32343 75.53262 2.118243 77.92299 3.098536 -2.390373      3.753382 0.22 
1 1 1 18  7  4  o 110.5518 1.910883  1709.356       59.02156 37.23176      137.1  1697.888       72.17833 1732.498       102.5360 110.1469 2.345436 111.1164 3.306515 -0.9694977     4.053901 0.10 
1 1 1 18  7  5  o 117.4942 1.726915  1930.475       56.68892 110.2178      -54.8  1853.031       77.44515 2019.867       83.20483 115.0569 2.409189 120.1176 2.479311 -5.060738      3.457047 0.29 
1 1 1 18  7  6  o 69.99030 1.838091  685.6400       35.91202 62.62613      -65.4  655.2563       42.18636 765.6068       68.43948 68.39091 2.210721 73.80605 3.327532 -5.415131      3.994967 0.10 
1 1 1 18  7  7  o 33.80591 2.332915  160.7437       21.89933 98.98888      122.4  162.9948       24.86143 152.9495       46.26119 34.01104 2.636931 32.51167 5.273429 1.499378       5.895970 0.08 
1 1 1 18  7  8  o 117.6877 1.766695  1937.492       58.09032 42.30315      -122.9 1944.367       81.17204 1930.275       83.16860 117.8197 2.465913 117.3829 2.535968 0.4367752      3.537211 0.12 
1 1 1 18  7  9  f 86.18954 2.015357  1039.877       48.53080 52.32662      -9.6   1050.919       89.84110 1035.328       57.66859 86.35201 3.732662 85.93018 2.404418 0.4218369      4.440044 0.11 
1 1 1 18  7  10 o 83.26879 1.651302  970.2054       38.41666 29.40127      -142.1 939.5840       51.95043 1007.157       57.06823 81.85236 2.273883 84.72623 2.413284 -2.873871      3.315793 0.06 
1 1 1 18  7  11 o 80.84737 1.670362  914.9792       37.73006 17.77656      -23.2  889.6077       51.52275 944.3187       55.40526 79.60899 2.318938 82.00492 2.420895 -2.395927      3.352344 0.04 
1 1 1 18  7  12 o 37.13435 2.250091  194.1824       23.23507 47.35002      163.2  215.4164       33.59068 174.7020       32.17379 38.98447 3.109774 35.04261 3.326029 3.941864       4.553369 0.05 
1 1 1 18  7  13 o 55.92105 1.740952  438.6050       27.16712 53.44411      -33.0  441.3583       36.67859 435.2588       40.43584 56.00477 2.349321 55.56820 2.611839 0.4365730      3.512978 0.09 
1 1 1 18  7  14 o 46.53661 2.083690  304.6994       27.02314 31.75406      -51.5  300.4513       31.90384 315.4857       50.83712 46.14124 2.483972 46.94170 3.911767 -0.8004608     4.633793 0.04 
1 1 1 18  7  15 o 47.28018 1.853730  314.3171       24.43959 61.24922      150.2  334.0134       32.96757 290.2867       36.41454 48.62884 2.434251 45.21951 2.897540 3.409328       3.784351 0.09 
1 1 1 18  7  16 o 21.49879 3.587461  67.69914       20.78941 35.25565      -107.3 51.32783       23.41134 128.7533       45.21081 18.47308 4.563172 29.06565 5.770989 -10.59257      7.357096 0.03 
1 1 1 18  7  17 o 11.33977 4.347734  13.30478       19.29455 15.51388      74.1   2.818747       33.77647 18.38400       23.50754 12.64696 5.401790 12.77755 4.822497 -0.1305847     7.241258 0.01 
1 1 1 18  7  18 o 41.08300 1.723712  237.9164       19.74112 31.62230      92.6   257.4919       26.94200 215.2225       29.00874 42.60421 2.271639 38.81743 2.691466 3.786781       3.521979 0.04 
1 1 1 18  7  19 o 45.65458 1.864415  294.5634       23.73139 17.78577      17.7   365.5204       39.83064 255.5118       29.54873 50.49682 2.834584 42.31449 2.510704 8.182327       3.786621 0.03 
1 1 1 18  7  20 o 24.69668 2.465636  87.66599       16.78576 51.30872      -112.5 96.44086       27.02375 82.15362       21.41879 25.40039 3.935160 23.62654 3.337618 1.773846       5.159959 0.04 
1 1 1 18  7  21 o 26.19340 2.777467  99.41937       20.01658 13.01451      91.0   110.3436       26.88927 85.84191       29.97729 27.28699 3.615977 23.54766 4.721029 3.739328       5.946713 0.01 
1 1 1 18  7  22 o 23.91264 3.155038  84.09448       20.56487 40.39001      89.2   71.92006       26.85732 101.3488       31.97333 21.50533 4.608579 25.61676 4.638093 -4.111422      6.538418 0.03 
1 1 1 18  8  0  f 113.7405 1.634599  1808.757       51.94422 25.58074      -132.1 1848.223       74.95663 1772.292       72.05000 114.9240 2.334471 112.5421 2.291438 2.381912       3.271153 0.08 
1 1 1 18  8  1  o 90.17483 1.513804  1136.766       38.13869 53.96428      53.2   1174.189       54.93048 1101.934       52.99414 91.61312 2.146075 88.75018 2.137213 2.862946       3.028749 0.13 
1 1 1 18  8  2  o 50.93862 1.661704  363.1827       23.61729 107.4324      -82.0  366.8572       36.17044 360.4519       31.18182 51.12955 2.539994 50.70861 2.206223 0.4209480      3.364371 0.14 
1 1 1 18  8  3  o 92.38261 1.785726  1193.512       46.09098 22.30163      110.8  1184.549       56.11427 1212.099       80.80669 92.01071 2.182851 92.94569 3.116174 -0.9349823     3.804653 0.05 
1 1 1 18  8  4  o 108.9846 1.658955  1660.852       50.51386 93.38720      -109.8 1684.273       71.45983 1637.461       71.41496 109.6986 2.331579 108.1606 2.363248 1.538033       3.319820 0.25 
1 1 1 18  8  5  o 109.1955 1.669843  1667.412       50.94381 27.98754      -7.6   1621.211       70.16643 1718.916       74.08395 107.6187 2.333623 110.8084 2.392988 -3.189690      3.342482 0.07 
1 1 1 18  8  6  o 102.8243 1.655229  1478.540       47.55155 17.73907      82.4   1497.878       66.94508 1458.849       67.55518 103.4420 2.316386 102.0806 2.368670 1.361366       3.313041 0.04 
1 1 1 18  8  7  o 94.03793 2.491603  1239.476       65.40483 40.16991      37.3   1325.346       98.36397 1171.422       87.56738 97.06344 3.633599 91.27872 3.439852 5.784714       5.003561 0.09 
1 1 1 18  8  8  o 45.50074 2.101840  290.4370       26.64735 53.29695      -126.7 265.8345       30.32844 373.7322       55.80468 43.48622 2.506872 51.39021 3.916179 -7.903988      4.649824 0.06 
1 1 1 18  8  9  o 119.6826 1.786885  2004.552       59.75009 45.87548      -73.5  1991.942       82.80048 2018.253       86.30734 119.2062 2.486125 119.9759 2.574795 -0.7697067     3.579161 0.14 
1 1 1 18  8  10 o 45.17689 1.838567  286.2293       23.15785 41.02065      93.0   312.9693       30.70340 250.9441       35.26966 47.18882 2.336085 42.14912 3.014947 5.039707       3.814079 0.05 
1 1 1 18  8  11 o 97.58279 1.715038  1333.393       46.75820 53.56592      137.9  1338.333       64.21780 1327.820       68.21526 97.66113 2.353547 97.21444 2.513648 0.4466858      3.443488 0.16 
1 1 1 18  8  12 o 67.93853 1.689706  646.5073       32.07289 31.62265      -69.6  630.8318       42.81646 666.5487       48.41329 66.99646 2.290801 68.82558 2.521964 -1.829117      3.407062 0.07 
1 1 1 18  8  13 o 32.46314 2.716834  149.4166       24.41556 50.23445      -46.0  179.2463       30.67129 97.81586       40.33999 35.49901 3.124311 25.52043 5.790910 9.978580       6.579967 0.05 
1 1 1 18  8  14 o 18.78335 3.364411  51.46388       17.00757 26.25427      58.1   57.52652       21.20160 40.52062       28.48469 19.75366 3.979303 16.82886 5.371140 2.924807       6.684609 0.02 
1 1 1 18  8  15 o 81.24095 1.688571  926.1525       38.32702 26.76163      148.5  933.0801       52.45027 918.2151       56.14317 81.35357 2.309937 80.64111 2.494895 0.7124557      3.400046 0.07 
1 1 1 18  8  16 o 69.97997 2.009578  690.0353       39.24998 17.86794      5.7    704.1138       70.03459 683.5886       47.39208 70.03837 3.591022 69.50937 2.444151 0.5289993      4.343882 0.04 
1 1 1 18  8  17 o 52.64015 1.904483  390.7304       27.96332 25.03816      173.7  393.1439       33.02547 384.6176       52.55877 52.70661 2.247872 51.58112 3.671059 1.125492       4.304602 0.05 
1 1 1 18  8  18 o 15.39271 3.308595  35.27492       13.80516 27.03079      90.3   31.38138       17.49786 41.69436       22.46781 14.47021 4.126705 16.55902 4.660609 -2.088806      6.225027 0.01 
1 1 1 18  8  19 o 40.22909 1.904965  229.0609       21.35023 41.12008      -93.4  306.7010       36.15580 187.4934       26.45522 46.22548 2.812848 36.16652 2.636250 10.05896       3.855117 0.06 
1 1 1 18  8  20 o 15.40120 3.470670  35.73839       14.57520 30.21908      -127.1 29.79163       23.01475 39.72055       18.83325 14.33363 4.841638 16.10212 4.157687 -1.768485      6.381835 0.02 
1 1 1 18  8  21 o 15.54355 4.126669  37.08540       18.21866 29.40305      53.8   69.18916       24.01007 -6.485409      27.97135 21.27828 4.187927 10.54199 4.696771 10.73629       6.292725 0.01 
1 1 1 18  8  22 o 24.36705 3.071285  87.12195       20.44552 11.86482      51.5   91.07455       27.61662 82.32803       30.41404 24.44617 4.194385 22.88704 4.903903 1.559126       6.452994 0.01 
1 1 1 18  9  0  f 100.3195 1.557581  1407.050       43.65631 83.51097      -51.6  1409.610       62.28650 1404.578       61.20634 100.3681 2.221199 100.1914 2.186529 0.1767120      3.116831 0.24 
1 1 1 18  9  1  o 46.10363 1.518260  297.4826       19.52987 51.52428      -168.8 318.8698       27.64539 276.1756       27.59351 47.69646 2.079556 44.36979 2.233095 3.326672       3.051437 0.07 
1 1 1 18  9  2  o 69.18491 2.087322  670.2807       40.30089 102.4555      -139.1 670.2807       40.30089 0.000000       0.000000 69.18491 2.087322 ?        ?        ?              ?        0.19 
1 1 1 18  9  3  o 55.45537 1.534011  430.2964       23.74463 50.42842      35.5   441.4922       32.84094 418.0328       34.37128 56.13392 2.097703 54.60688 2.257747 1.527039       3.081847 0.07 
1 1 1 18  9  4  o 136.2783 2.087428  2598.677       79.47841 11.18770      72.9   2700.344       135.9305 2545.865       97.97025 138.6653 3.511461 134.8249 2.600837 3.840363       4.369750 0.04 
1 1 1 18  9  5  o 81.05755 1.575043  918.7469       35.66948 28.68733      14.6   927.9171       49.85770 909.1321       51.05201 81.39394 2.194450 80.55774 2.270535 0.8362045      3.157680 0.06 
1 1 1 18  9  6  o 103.1842 1.997346  1489.815       57.58074 81.81117      -177.7 1426.943       103.4503 1518.037       69.30937 100.7160 3.682597 104.1202 2.382572 -3.404213      4.386134 0.21 
1 1 1 18  9  7  o 72.89849 1.604691  743.2600       32.68291 26.50697      28.2   741.5292       44.53816 745.2796       48.10940 72.74269 2.193960 72.90806 2.364931 -0.1653671     3.225889 0.05 
1 1 1 18  9  8  o 62.02108 1.866720  538.8287       32.30983 41.03033      24.1   518.1140       37.16773 602.8986       65.36633 60.78420 2.192181 65.37532 3.592544 -4.591122      4.208566 0.06 
1 1 1 18  9  9  o 45.88179 2.047417  295.4319       26.17955 33.94950      137.6  288.2039       29.90899 319.1142       54.13840 45.28003 2.372477 47.36826 4.132111 -2.088223      4.764765 0.04 
1 1 1 18  9  10 o 64.14491 1.671133  576.3873       29.92361 8.932588      157.1  575.0386       39.85295 578.1303       45.30640 64.00007 2.232208 64.12645 2.533770 -0.1263809     3.376795 0.02 
1 1 1 18  9  11 o 105.2097 1.734119  1550.401       50.97362 43.70201      -141.8 1573.438       71.13561 1526.089       73.07883 105.8590 2.405185 104.2306 2.509491 1.628403       3.475983 0.14 
1 1 1 18  9  12 o 28.38231 2.295792  113.8628       18.04976 18.71612      -64.5  94.72072       22.22411 150.9583       30.93784 25.72224 3.158702 32.49849 3.460503 -6.776249      4.685347 0.02 
1 1 1 18  9  13 o 47.59326 1.810613  318.1159       24.03196 16.41353      -104.9 323.5000       31.71141 310.8520       36.83350 47.90355 2.376815 46.86693 2.826105 1.036617       3.692712 0.02 
1 1 1 18  9  14 o 10.72637 4.071826  11.92605       16.81577 26.59505      150.5  19.17359       22.67563 3.070098       25.06580 12.87071 4.760563 11.17294 4.707515 1.697762       6.695047 0.01 
1 1 1 18  9  15 o 16.43880 4.652867  40.26044       22.32853 45.91782      54.2   21.12150       39.81074 49.04410       26.96989 15.40197 6.143610 18.07090 5.113238 -2.668927      7.993069 0.03 
1 1 1 18  9  16 f 6.224392 2.956758  -16.95141      13.94421 50.02974      -167.0 -25.63927      17.05828 0.5460710      24.20843 6.518375 3.142241 10.64197 4.559916 -4.123599      5.537735 0.01 
1 1 1 18  9  17 f 32.34087 1.936707  147.9435       17.41936 9.521412      174.4  155.2129       23.00646 138.1775       26.66610 32.99129 2.514925 30.94208 3.127490 2.049210       4.013233 0.01 
1 1 1 18  9  18 o 19.89170 3.487043  58.65832       18.67326 39.35896      -16.5  58.05549       22.62560 59.94611       33.06922 19.54917 4.262899 19.56539 5.701991 -0.1622009E-01 7.119341 0.03 
1 1 1 18  9  19 o 29.74585 2.157242  126.0610       17.80634 6.507181      -113.3 119.0710       27.97668 130.8207       23.08612 28.41589 3.604921 30.11703 2.774820 -1.701138      4.549185 0.01 
1 1 1 18  9  20 o 19.26233 3.609785  55.75018       18.71317 29.46313      112.3  68.48256       24.41572 37.62148       29.13386 21.14016 4.280789 15.91201 5.446278 5.228153       6.927272 0.02 
1 1 1 18  9  21 o 18.69901 3.745295  53.01630       18.88390 23.13468      4.5    31.28121       24.08288 87.71344       30.42808 14.58137 4.952508 23.72132 4.756890 -9.139948      6.866975 0.01 
1 1 1 18  9  22 o 11.49155 4.273869  16.31648       18.32230 19.67307      -66.2  -6.991485      25.19648 42.47217       26.69136 9.910717 4.433702 16.49993 5.191157 -6.589211      6.826846 0.01 
1 1 1 18  10 0  o 71.49616 1.453580  714.6273       29.03571 36.37698      104.4  719.3193       41.49169 710.1244       40.64672 71.67216 2.074230 71.21460 2.045011 0.4575577      2.912817 0.08 
1 1 1 18  10 1  o 15.49035 3.397360  34.97215       14.29772 49.47223      -70.8  31.08121       16.87358 44.87842       26.92373 14.64275 4.008250 17.66749 5.143841 -3.024741      6.521132 0.02 
1 1 1 18  10 2  o 45.91384 1.821427  295.3195       23.31866 42.77721      -163.9 301.0547       28.30767 283.2115       41.13060 46.32922 2.193174 44.81317 3.308428 1.516056       3.969346 0.06 
1 1 1 18  10 3  o 44.52276 1.625855  277.5715       20.19040 78.64608      50.2   255.6494       26.92832 305.7198       30.51367 42.67608 2.266597 46.67181 2.347609 -3.995731      3.263238 0.09 
1 1 1 18  10 4  o 23.22433 2.343529  76.28066       14.99855 38.60670      168.0  71.77217       18.95632 83.82771       24.52603 22.41072 3.111327 24.14518 3.757906 -1.734455      4.878752 0.02 
1 1 1 18  10 5  o 94.14771 2.299217  1241.018       60.47842 51.14677      -134.5 0.000000       0.000000 1241.018       60.47842 ?        ?        94.14771 2.299217 ?              ?        0.12 
1 1 1 18  10 6  o 45.16750 1.732865  285.8114       21.82706 34.71282      52.9   272.5399       28.32598 305.2102       34.24609 44.05464 2.309414 46.59196 2.641630 -2.537319      3.508790 0.04 
1 1 1 18  10 7  o 38.14046 1.865463  204.0644       19.81819 62.12752      -23.5  179.4716       25.16902 244.1902       32.14956 35.69418 2.540423 41.63445 2.779755 -5.940269      3.765738 0.06 
1 1 1 18  10 8  o 35.53309 1.956044  177.3151       19.34389 103.2130      119.8  161.1914       24.32900 205.0269       31.89516 33.80227 2.595997 38.08840 3.021992 -4.286129      3.983922 0.10 
1 1 1 18  10 9  o 16.97189 3.373709  41.97018       15.43377 37.45721      -107.5 44.91036       18.57593 35.41649       27.73365 17.49814 3.899435 16.10382 5.312288 1.394321       6.589840 0.02 
1 1 1 18  10 10 f 11.16703 4.150085  13.67181       17.27025 33.29888      -120.0 13.67181       17.27025 0.000000       0.000000 11.16703 4.150085 ?        ?        ?              ?        0.01 
1 1 1 18  10 11 o 45.20338 1.811149  286.8129       22.82737 27.15670      11.5   304.1543       29.51094 260.9804       36.01843 46.48869 2.279032 42.92867 3.022394 3.560024       3.785348 0.04 
1 1 1 18  10 12 o 54.83810 1.695420  421.8488       25.94469 10.91853      -125.1 415.0661       34.26025 430.9683       39.72622 54.30660 2.262975 55.27827 2.579355 -0.9716644     3.431345 0.02 
1 1 1 18  10 13 f 83.17281 1.671422  969.9213       38.83993 47.06796      -165.1 1005.827       53.94044 931.2606       55.97178 84.53347 2.285987 81.28655 2.467417 3.246918       3.363612 0.13 
1 1 1 18  10 14 o 39.80057 2.514776  224.3733       27.82103 44.99158      4.9    239.6699       49.72288 217.4020       33.56721 40.56401 4.460916 39.03452 3.103438 1.529488       5.434252 0.06 
1 1 1 18  10 15 o 18.64772 3.309380  50.98672       16.61038 31.19807      -43.4  46.28012       20.44042 60.13766       28.50159 17.56511 4.218322 19.88471 5.104618 -2.319597      6.622036 0.02 
1 1 1 18  10 16 o 24.17093 2.430204  83.49722       16.18896 23.49433      149.6  75.82566       20.14685 97.47776       27.19739 22.81568 3.252534 25.71640 3.908196 -2.900721      5.084582 0.02 
1 1 1 18  10 17 o 24.75745 2.275773  87.47575       15.56550 28.92280      57.9   88.37082       19.73530 86.00249       25.31959 24.72095 2.913257 24.07080 3.898115 0.6501484      4.866454 0.03 
1 1 1 18  10 18 f 43.46818 1.919058  267.4001       23.24869 38.25426      -29.0  301.1628       34.95565 240.6186       31.13266 45.83507 2.742198 40.95485 2.736523 4.880215       3.874043 0.06 
1 1 1 18  10 19 o 25.29187 2.396129  91.84312       16.72984 19.04407      156.1  118.1353       26.78522 75.02522       21.42239 28.33534 3.454758 22.47430 3.527756 5.861042       4.937653 0.02 
1 1 1 18  10 20 o 38.31954 2.325005  209.9549       24.77460 44.10299      124.3  212.5518       32.67027 206.4407       38.00486 38.22717 3.085118 37.35727 3.689389 0.8699074      4.809319 0.06 
1 1 1 18  10 21 o 16.62248 4.138554  42.74305       19.14544 45.39967      -83.7  41.42183       25.23599 44.53467       29.38710 16.28841 5.035907 16.86432 5.462515 -0.5759144     7.429632 0.03 
1 1 1 18  11 0  o 15.98669 3.244701  37.14237       13.99677 26.62649      68.0   24.48772       16.72947 66.66833       25.55401 13.22921 4.101941 21.37504 4.424849 -8.145832      6.033672 0.01 
1 1 1 18  11 1  o 79.08052 1.499250  874.4069       33.12490 48.88836      171.1  881.4213       47.13042 867.5595       46.56603 79.33223 2.128303 78.70631 2.119553 0.6259155      3.003694 0.11 
1 1 1 18  11 2  o 87.15919 1.533708  1062.267       37.34794 78.75516      115.5  1032.721       52.03910 1093.651       53.63288 85.86893 2.170857 88.39375 2.171695 -2.524818      3.070648 0.19 
1 1 1 18  11 3  o 34.78686 1.846262  169.7732       17.87974 85.69910      -28.3  200.6086       24.34822 133.6847       26.34071 37.78062 2.317836 30.71527 3.112376 7.065353       3.880625 0.08 
1 1 1 18  11 4  o 122.8507 2.071441  2112.319       71.09856 54.13895      171.6  2268.747       135.1892 2052.509       83.59279 126.9747 3.815107 121.0504 2.471678 5.924393       4.545793 0.18 
1 1 1 18  11 5  o 32.44168 2.697389  148.5432       24.22783 12.97682      -16.0  140.8801       48.59587 151.0780       27.94907 31.02363 5.820289 32.66628 3.099447 -1.642647      6.594113 0.01 
1 1 1 18  11 6  o 56.50950 1.769423  447.2564       27.90155 58.17612      28.6   435.6071       41.01490 457.2914       38.06728 55.67788 2.644179 57.07959 2.392347 -1.401718      3.565811 0.09 
1 1 1 18  11 7  o 73.85573 1.595271  763.1356       32.91769 26.01503      -120.0 758.5770       44.97208 768.3965       48.31250 73.55359 2.190850 74.00940 2.339417 -0.4558105     3.205104 0.05 
1 1 1 18  11 8  o 50.39363 1.664865  355.8215       23.40825 17.78483      -162.0 383.0855       31.11837 320.2864       35.52636 52.24153 2.136523 47.69104 2.677010 4.550488       3.425071 0.03 
1 1 1 18  11 9  o 51.78775 1.884395  376.2437       27.21981 7.593560      70.7   369.4332       31.66894 395.5030       53.25558 51.27476 2.215876 52.80283 3.632040 -1.528065      4.254623 0.01 
1 1 1 18  11 10 f 83.53827 1.630472  977.3337       38.05482 24.46406      -72.4  1017.296       52.85823 934.3320       54.83128 85.10846 2.224854 81.52374 2.409963 3.584717       3.279924 0.07 
1 1 1 18  11 11 o 24.70671 2.662771  86.89819       18.09068 44.59836      99.3   80.67564       20.18888 112.2533       40.75314 23.70901 3.123731 27.44887 5.505775 -3.739859      6.330186 0.04 
1 1 1 18  11 12 o 51.31454 1.941425  370.0988       27.78356 8.329738      -50.2  362.7911       32.29327 390.9197       54.50946 50.74523 2.283601 52.31270 3.754497 -1.567467      4.394437 0.02 
1 1 1 18  11 13 o 27.42134 3.235422  108.0771       24.31067 16.20085      68.2   90.63531       43.35151 116.0782       29.36196 24.31079 6.323590 28.28442 3.812585 -3.973635      7.384009 0.02 
1 1 1 18  11 14 o 45.86290 1.793748  295.9579       22.94011 22.39140      113.4  299.8410       30.04206 290.5273       35.52806 46.04745 2.342842 45.19958 2.827529 0.8478622      3.672034 0.04 
1 1 1 18  11 15 o 36.36507 1.915684  186.7038       19.39476 63.17412      -61.2  189.1368       24.86802 182.9260       30.98726 36.47971 2.454221 35.67912 3.140572 0.8005943      3.985774 0.09 
1 1 1 18  11 16 o 17.57804 3.025936  45.29769       14.32473 71.06989      95.8   58.59781       17.87042 21.38994       23.95941 19.96770 3.319808 13.23189 4.893592 6.735812       5.913405 0.05 
1 1 1 18  11 17 o 55.95885 1.844362  442.1610       28.79599 18.07633      -6.7   478.3849       42.47652 411.3552       39.17134 57.89152 2.633065 53.68018 2.619734 4.211346       3.714302 0.04 
1 1 1 18  11 18 o 15.51503 3.484185  36.24459       14.73261 31.33445      -113.2 21.67532       20.51471 51.76081       21.17090 12.74767 4.555148 18.38626 4.211954 -5.638588      6.204025 0.02 
1 1 1 18  11 19 o 15.37674 3.410803  35.65701       14.26944 18.34363      58.3   69.36103       21.93773 10.93963       18.78677 21.45764 3.798280 10.73276 4.239853 10.72488       5.692389 0.01 
1 1 1 18  11 20 o 12.84067 5.142244  16.19443       28.00252 26.81808      -167.3 0.000000       0.000000 16.19443       28.00252 ?        ?        12.84067 5.142244 ?              ?        0.01 
1 1 1 18  11 21 o 13.18952 4.160707  26.07958       17.13573 22.93048      -66.9  36.15100       22.52547 12.24512       26.40035 15.29600 4.762506 12.09928 4.939353 3.196724       6.861390 0.01 
1 1 1 18  12 0  o 117.7330 1.687868  1938.750       55.51978 41.51058      -138.5 1930.367       79.15430 1946.867       77.89450 117.4015 2.413181 117.9082 2.364568 -0.5066986     3.378554 0.15 
1 1 1 18  12 1  o 19.33746 2.929022  53.61040       15.32968 30.85031      121.7  57.95787       18.32218 43.46523       27.98908 20.04538 3.392430 17.46855 5.285024 2.576828       6.280132 0.02 
1 1 1 18  12 2  o 86.92001 1.853987  1057.086       45.02329 28.98169      77.9   968.6100       80.78405 1096.951       54.22586 82.96312 3.493032 88.51580 2.192678 -5.552681      4.124210 0.07 
1 1 1 18  12 3  o 100.0464 1.612500  1399.950       45.07255 67.98418      -100.5 1391.256       62.99716 1409.067       64.51434 99.67669 2.262125 100.3084 2.302015 -0.6317062     3.227458 0.19 
1 1 1 18  12 4  o 50.31707 1.643008  354.5340       23.06658 20.20194      2.3    346.8593       31.26584 363.7003       34.16933 49.71539 2.256849 50.89445 2.409853 -1.179062      3.301629 0.03 
1 1 1 18  12 5  o 65.11320 1.981828  594.0745       36.01140 89.61474      39.6   591.4403       71.42210 594.9724       41.69994 64.67326 3.971888 65.12872 2.295259 -0.4554520     4.587385 0.17 
1 1 1 18  12 6  o 45.54533 1.713735  290.6986       21.76822 19.95132      164.8  286.7486       29.35083 295.5274       32.45210 45.17319 2.333475 45.83625 2.544075 -0.6630592     3.452163 0.03 
1 1 1 18  12 7  o 80.50862 1.588755  907.0286       35.73634 44.01315      -137.3 924.5069       49.57618 888.1236       51.55981 81.18830 2.187584 79.55321 2.322244 1.635094       3.190351 0.11 
1 1 1 18  12 8  o 105.9122 2.287384  1573.642       67.68550 30.55925      -6.1   1607.602       91.00275 1531.595       101.2603 106.8309 3.052054 104.1416 3.485107 2.689224       4.632603 0.11 
1 1 1 18  12 9  o 10.15990 3.632841  12.46485       13.05047 11.77914      36.2   8.091801       15.32036 24.03027       24.91480 9.800281 3.841738 13.99772 5.017835 -4.197436      6.319622 0.00 
1 1 1 18  12 10 o 22.70994 2.525784  73.41152       15.75511 46.86076      99.2   80.82047       19.43587 59.21341       26.90551 23.75775 2.994496 19.95024 4.870252 3.807512       5.717198 0.04 
1 1 1 18  12 11 o 36.58618 1.887500  188.2923       19.22845 59.36257      -79.7  197.7149       24.71989 173.8569       30.59681 37.41853 2.376838 34.92688 3.169983 2.491650       3.962090 0.08 
1 1 1 18  12 12 o 24.92666 4.659148  92.08993       31.25480 19.95926      92.8   114.0676       48.48619 76.46519       40.88217 27.27632 6.462223 22.43361 6.277090 4.842709       9.009006 0.02 
1 1 1 18  12 13 o 64.66821 1.888757  588.2083       34.08883 29.65685      99.0   600.6417       40.35898 557.2563       63.67772 65.26520 2.216554 62.35359 3.671482 2.911606       4.288694 0.07 
1 1 1 18  12 14 o 47.02997 1.724293  311.2453       22.61834 43.50872      -91.8  321.6602       29.51376 296.4231       35.20890 47.69811 2.220784 45.63049 2.774882 2.067627       3.554132 0.08 
1 1 1 18  12 15 o 44.46550 1.754959  278.6443       21.75941 3.507463      44.1   289.3090       28.48651 263.7056       33.71492 45.17960 2.263978 42.95543 2.824949 2.224167       3.620211 0.01 
1 1 1 18  12 16 o 33.14960 2.108770  155.9556       19.42947 14.47480      179.8  151.0954       21.68377 175.7515       43.76218 32.55120 2.401181 34.20274 4.704061 -1.651546      5.281464 0.02 
1 1 1 18  12 17 o 40.43921 1.948001  231.6764       21.94439 6.679703      -17.5  245.3990       31.23201 218.2963       30.83981 41.35400 2.718230 38.94044 2.854486 2.413567       3.941683 0.01 
1 1 1 18  12 18 o 40.97780 2.891544  242.5344       32.89211 27.62803      -108.1 242.5344       32.89211 0.000000       0.000000 40.97780 2.891544 ?        ?        ?              ?        0.04 
1 1 1 18  12 19 o 17.56208 5.463233  48.85064       29.64880 20.19655      94.4   0.000000       0.000000 48.85064       29.64880 ?        ?        17.56208 5.463233 ?              ?        0.01 
1 1 1 18  12 20 o 14.04440 4.131828  30.18468       17.29341 13.54401      5.7    51.27598       22.03502 -3.639926      27.90475 18.11388 4.398545 10.71454 4.736768 7.399343       6.464068 0.01 
1 1 1 18  13 0  o 65.87663 1.491213  606.9053       27.44618 41.78178      -97.6  633.7877       39.77675 582.4749       37.91935 67.24895 2.119706 64.46754 2.108110 2.781410       2.989529 0.09 
1 1 1 18  13 1  o 91.91569 1.869507  1182.271       48.00953 64.98122      -33.0  1182.499       90.39417 1182.182       56.66173 91.65209 3.536739 91.88070 2.207266 -0.2286072     4.168999 0.18 
1 1 1 18  13 2  o 109.5821 1.659341  1679.820       50.80260 6.100673      -101.7 1721.860       73.20081 1640.755       70.56323 110.8658 2.363238 108.2271 2.333629 2.638763       3.321252 0.02 
1 1 1 18  13 3  o 155.7860 2.291515  3399.817       99.73833 45.63472      -117.7 3440.658       123.4124 3322.913       169.3501 156.6061 2.820586 153.5411 3.951036 3.065002       4.854523 0.21 
1 1 1 18  13 4  o 45.11898 2.218794  285.8645       27.88387 36.48295      53.1   295.0517       57.87548 283.0872       31.82050 45.45541 4.621385 44.86137 2.549264 0.5940399      5.277873 0.05 
1 1 1 18  13 5  o 70.92683 1.582456  703.8522       31.35834 32.16675      -91.1  700.5602       43.43707 707.4354       45.31746 70.67504 2.202490 71.01028 2.287180 -0.3352356     3.175241 0.07 
1 1 1 18  13 6  o 63.33955 1.591389  561.7985       28.13961 44.17476      143.4  591.3460       38.77846 528.9346       40.89683 64.92233 2.140819 61.36351 2.390011 3.558819       3.208622 0.09 
1 1 1 18  13 7  o 65.62705 1.811960  603.7178       33.19147 18.37774      103.1  564.7041       38.84416 709.2700       63.89267 63.41803 2.195623 70.88177 3.234833 -7.463741      3.909591 0.04 
1 1 1 18  13 8  o 126.8825 1.820225  2256.030       64.52644 62.21214      -60.8  2296.322       91.08334 2215.434       91.42596 127.8181 2.550561 125.5296 2.606829 2.288536       3.647043 0.28 
1 1 1 18  13 9  o 76.65496 1.782357  823.6445       38.17208 10.85296      153.7  913.6100       60.55307 764.3164       49.17320 80.51302 2.695703 73.70451 2.391105 6.808502       3.603360 0.03 
1 1 1 18  13 10 o 28.32795 2.181204  113.3992       17.13039 7.935064      56.4   124.3026       21.45599 94.22964       28.44957 29.59439 2.622053 25.40095 4.152123 4.193434       4.910732 0.01 
1 1 1 18  13 11 o 21.94220 2.579399  68.78278       15.51116 31.38065      -97.1  77.54148       19.24277 52.53371       26.20970 23.22273 3.038630 18.74077 4.937566 4.481964       5.797657 0.03 
1 1 1 18  13 12 o 27.17072 2.243160  104.6663       16.87677 29.68948      64.8   108.8050       21.03873 97.19614       28.26514 27.60351 2.765193 25.74496 4.064297 1.858543       4.915770 0.03 
1 1 1 18  13 13 o 46.25537 1.717656  300.9885       22.15920 4.170454      -144.2 313.5703       28.92703 283.1198       34.47318 47.10835 2.203945 44.60584 2.779989 2.502506       3.547635 0.01 
1 1 1 18  13 14 o 35.59908 2.087873  179.4155       20.67487 25.87582      -81.1  177.4583       23.20159 186.9616       45.55817 35.33790 2.363580 35.41949 4.721240 -0.8159256E-01 5.279831 0.04 
1 1 1 18  13 15 o 24.26500 2.885233  85.13263       19.17758 28.63332      168.8  85.13263       19.17758 0.000000       0.000000 24.26500 2.885233 ?        ?        ?              ?        0.03 
1 1 1 18  13 16 o 22.55220 2.464804  73.16236       15.27780 31.43880      26.3   94.79630       18.70589 29.81787       26.47754 25.65173 2.648082 14.66774 5.181677 10.98398       5.819117 0.03 
1 1 1 18  13 17 o 23.18311 2.642726  77.80969       16.81196 28.72977      -55.2  112.6162       23.37459 40.50715       24.19820 27.79415 3.060700 16.21427 4.915909 11.57988       5.790859 0.03 
1 1 1 18  13 18 o 21.89875 3.795076  72.32860       22.37844 28.86835      140.3  0.000000       0.000000 72.32860       22.37844 ?        ?        21.89875 3.795076 ?              ?        0.03 
1 1 1 18  13 19 o 9.539903 3.868001  6.890549       16.05922 26.41461      -55.7  25.95309       19.92836 -28.41663      27.12143 13.33567 4.505311 8.714031 4.134826 4.621642       6.115113 0.01 
1 1 1 18  13 20 o 13.90172 4.103812  29.67029       17.03544 35.90775      61.0   22.87845       21.49704 41.13537       27.93015 12.90199 4.656439 16.20480 5.330391 -3.302810      7.077816 0.02 
1 1 1 18  14 0  o 127.8839 2.094151  2290.066       74.82294 37.19830      170.1  2327.949       141.0618 2275.234       88.26260 128.4925 3.933986 127.4082 2.479525 1.084297       4.650193 0.15 
1 1 1 18  14 1  o 226.3042 2.588391  7180.800       163.6565 25.81601      58.1   7314.381       236.0649 7057.187       227.0866 227.9576 3.706522 223.9487 3.629377 4.008865       5.187551 0.19 
1 1 1 18  14 2  o 108.1217 1.661962  1635.714       50.20474 21.48708      -55.1  1692.005       72.42824 1583.652       69.65347 109.8766 2.359348 106.3022 2.345252 3.574310       3.326670 0.08 
1 1 1 18  14 3  o 57.14130 1.968429  457.7513       31.37846 45.14462      71.7   597.7424       69.22297 421.5473       35.20290 65.01044 3.828095 54.79520 2.304601 10.21524       4.468277 0.09 
1 1 1 18  14 4  o 47.00510 2.742856  311.2422       35.86475 60.19244      140.8  346.9961       60.62865 291.9962       44.48231 49.32253 4.447410 45.39612 3.535025 3.926407       5.681185 0.09 
1 1 1 18  14 5  o 41.09113 2.006582  237.1391       22.96681 83.66159      -124.2 257.1982       26.97271 184.2498       43.79786 42.76745 2.265439 35.78513 4.478451 6.982323       5.018838 0.11 
1 1 1 18  14 6  o 57.91277 1.607046  469.9031       25.97727 41.48545      -10.7  483.4879       35.45555 454.1593       38.16916 58.67467 2.166552 56.82864 2.409468 1.846035       3.240291 0.09 
1 1 1 18  14 7  o 50.08784 1.668592  351.8050       23.31775 11.68449      172.1  366.7933       31.09169 332.5381       35.25115 51.07649 2.183816 48.56037 2.607813 2.516125       3.401432 0.02 
1 1 1 18  14 8  o 51.20720 1.683827  367.8362       24.05738 24.37489      106.9  386.3058       32.28736 344.7846       36.07072 52.40066 2.210351 49.42656 2.621437 2.974102       3.428934 0.05 
1 1 1 18  14 9  o 37.46164 2.539598  198.4838       26.42333 15.97690      -41.3  261.4407       54.76780 179.3834       30.16647 42.45172 4.696054 35.50098 3.071586 6.950745       5.611378 0.02 
1 1 1 18  14 10 o 41.24113 1.813324  239.1380       20.84270 29.39661      -11.2  262.6047       27.14038 205.4023       32.54134 43.14645 2.259310 37.97268 3.094073 5.173775       3.831158 0.05 
1 1 1 18  14 11 o 77.90847 1.826135  852.4383       39.74921 53.72430      172.1  1008.523       64.51601 756.9372       50.46511 84.41910 2.738995 73.21308 2.470668 11.20602       3.688671 0.16 
1 1 1 18  14 12 o 46.44322 1.746638  303.4669       22.62359 23.99952      32.9   342.9045       30.02559 251.6713       34.40986 49.27643 2.186372 42.00411 2.950886 7.272320       3.672594 0.05 
1 1 1 18  14 13 o 61.55870 1.636351  532.9039       28.11846 10.46687      153.4  576.0444       37.95102 480.3990       41.86790 63.85806 2.130125 58.15582 2.583225 5.702236       3.348207 0.03 
1 1 1 18  14 14 o 54.82727 1.838245  424.0672       28.11876 24.49785      176.3  441.1612       33.11017 379.8433       53.25590 55.83103 2.126521 51.09591 3.756797 4.735126       4.316899 0.06 
1 1 1 18  14 15 o 34.57968 2.096665  169.7834       20.16115 16.85342      -23.0  185.5547       23.30383 122.8523       40.19970 36.09058 2.323465 28.15535 5.304902 7.935230       5.791414 0.03 
1 1 1 18  14 16 o 19.42135 3.340537  56.03450       17.47273 16.12396      35.1   63.03986       19.68683 30.03990       37.92295 20.55157 3.557374 15.67176 6.072393 4.879808       7.037674 0.01 
1 1 1 18  14 17 f 11.37577 4.487479  12.82500       21.01829 10.44947      69.0   0.000000       0.000000 12.82500       21.01829 ?        ?        11.37577 4.487479 ?              ?        0.00 
1 1 1 18  14 18 o 7.707502 3.442133  -4.899847      15.11736 35.83794      165.2  1.159200       18.00383 -19.38366      27.83582 9.175036 3.931891 9.450869 4.388896 -0.2758322     5.892552 0.01 
1 1 1 18  14 20 o 21.20458 3.262365  67.16850       18.70884 11.96583      59.7   72.26380       23.52439 58.39923       30.86136 21.66506 4.034830 18.85902 5.511816 2.806046       6.830810 0.01 
1 1 1 18  15 0  o 56.12653 1.773025  441.3730       27.76826 33.47903      91.6   430.8422       35.20384 458.7148       45.17595 55.39835 2.279350 57.08907 2.841256 -1.690720      3.642550 0.07 
1 1 1 18  15 1  o 71.16398 2.126997  710.1793       42.24257 32.62488      159.9  0.000000       0.000000 710.1793       42.24257 ?        ?        71.16398 2.126997 ?              ?        0.09 
1 1 1 18  15 2  o 54.98469 1.949522  423.9644       29.90150 21.89619      -88.8  433.5064       63.42168 421.2370       33.90649 55.23545 4.139808 54.77620 2.220143 0.4592514      4.697557 0.04 
1 1 1 18  15 3  o 89.93608 1.911854  1132.948       48.03962 73.22222      91.0   1263.662       97.45532 1090.991       55.21394 94.56777 3.695630 88.18257 2.242889 6.385201       4.322989 0.23 
1 1 1 18  15 4  f 33.42949 2.227864  157.4263       20.68920 11.69804      147.2  136.0940       23.57251 228.9754       43.17072 30.99841 2.750313 40.05667 3.907085 -9.058264      4.778027 0.01 
1 1 1 18  15 5  o 49.94611 1.653964  349.7261       23.04831 46.28094      -93.9  378.2715       31.84857 318.3375       33.39700 51.87724 2.202376 47.53446 2.523755 4.342777       3.349597 0.09 
1 1 1 18  15 6  o 25.63551 2.484300  93.23617       17.57054 41.83263      79.9   89.46991       20.04969 105.7030       36.47795 25.03251 2.921638 26.74566 5.067084 -1.713148      5.849043 0.04 
1 1 1 18  15 7  o 43.20335 1.735537  262.0574       20.90631 11.92112      -1.0   272.9954       27.45969 246.9745       32.24559 44.02493 2.239834 41.77377 2.778636 2.251160       3.568988 0.02 
1 1 1 18  15 8  f 44.66950 2.282416  281.3045       28.39061 23.49075      -124.1 223.6282       53.49519 303.9189       33.49721 39.10413 5.011499 46.37425 2.595719 -7.270115      5.643835 0.04 
1 1 1 18  15 9  o 45.96298 1.718561  296.7685       22.03020 32.32405      -5.6   331.1907       29.52648 253.5426       33.08756 48.47815 2.185612 42.27365 2.817541 6.204494       3.565871 0.06 
1 1 1 18  15 10 o 60.00243 1.646010  505.5123       27.56778 30.14645      158.8  522.8359       37.11584 484.1950       41.17242 60.90561 2.184717 58.52122 2.524089 2.384392       3.338265 0.08 
1 1 1 18  15 11 o 33.97727 1.903462  162.8737       17.99715 32.88425      127.0  178.3326       23.00854 138.5077       28.88630 35.47269 2.334560 30.98031 3.392720 4.492380       4.118340 0.05 
1 1 1 18  15 12 o 26.61045 2.368120  100.9055       17.42252 13.88778      -72.0  127.9321       22.56090 60.97477       27.42295 29.89835 2.730959 19.98191 4.940331 9.916441       5.644910 0.02 
1 1 1 18  15 13 o 12.23339 3.668878  21.93219       13.53133 15.05498      -26.9  20.41468       14.49182 32.25517       37.79723 11.95636 3.832669 16.13289 6.109144 -4.176538      7.211865 0.01 
1 1 1 18  15 14 o 43.06749 1.738615  261.7960       20.87710 27.59512      89.3   297.9101       27.06165 208.7048       32.81157 45.83478 2.118972 38.00277 3.117688 7.832008       3.769618 0.05 
1 1 1 18  15 15 o 17.69949 3.444044  46.87976       16.41790 12.79454      28.3   46.87976       16.41790 0.000000       0.000000 17.69949 3.444044 ?        ?        ?              ?        0.01 
1 1 1 18  15 16 o 17.14276 6.084445  44.26731       36.54311 7.407755      158.1  0.000000       0.000000 44.26731       36.54311 ?        ?        17.14276 6.084445 ?              ?        0.01 
1 1 1 18  15 17 o 40.15659 2.306789  230.9022       25.77177 39.42878      -110.4 292.5691       33.77887 145.0050       39.86654 45.02095 2.697841 30.51584 4.837120 14.50511       5.538599 0.07 
1 1 1 18  15 18 o 38.53391 2.289881  212.9740       24.54166 36.23291      57.1   240.8157       32.24559 174.6439       37.83491 40.69685 2.854045 33.93691 4.071530 6.759945       4.972216 0.06 
1 1 1 18  15 19 o 28.33134 2.648846  116.7721       20.72386 28.64562      -144.4 148.7099       26.61677 67.60409       33.02509 31.81324 3.031177 20.15324 5.642728 11.66000       6.405343 0.03 
1 1 1 18  16 0  o 101.1226 1.907671  1432.346       53.89675 53.68713      88.0   1749.303       114.3070 1341.735       61.11702 111.2862 3.681450 97.82262 2.236207 13.46360       4.307400 0.21 
1 1 1 18  16 1  o 150.9212 2.283759  3194.738       96.29667 40.28490      -130.7 3284.719       177.9071 3157.451       114.5236 152.2543 4.186252 149.9070 2.734402 2.347290       5.000166 0.23 
1 1 1 18  16 2  o 105.9912 1.845067  1573.761       54.63778 41.48415      -13.2  1590.606       90.95306 1564.250       68.34372 106.2518 3.067078 105.5853 2.316778 0.6665649      3.843752 0.17 
1 1 1 18  16 3  o 42.52557 2.025445  254.1284       23.99558 42.19183      -145.1 265.3413       28.72109 228.2115       43.66506 43.40818 2.377276 39.94921 3.964389 3.458965       4.622534 0.07 
1 1 1 18  16 4  o 16.33235 3.158624  38.88190       13.89177 15.17394      43.2   34.48669       17.80289 45.72429       22.21288 15.31868 4.084962 17.58416 4.502419 -2.265479      6.079366 0.01 
1 1 1 18  16 5  o 9.786078 3.612100  10.72549       13.04270 10.64921      175.1  6.073696       15.75142 20.87132       23.26235 9.556164 3.846382 13.26407 4.835727 -3.707908      6.178908 0.00 
1 1 1 18  16 6  o 6.598972 3.024336  -8.828207      12.60568 7.354886      -48.2  7.881271       15.62252 -40.00703      21.34025 9.812804 3.869475 6.866705 3.356496 2.946099       5.122392 0.00 
1 1 1 18  16 7  o 57.26347 2.500817  462.7778       39.91369 7.458854      -21.4  533.9577       64.94059 419.5655       50.59896 61.11570 3.822369 54.29685 3.351802 6.818848       5.083806 0.02 
1 1 1 18  16 8  o 67.08196 1.584452  630.9698       29.69584 10.99490      99.2   638.5981       40.41360 622.0176       43.78072 67.34741 2.150567 66.41256 2.363277 0.9348526      3.195312 0.03 
1 1 1 18  16 9  o 28.70175 2.102495  116.5332       16.74290 44.73364      -141.6 130.1487       21.19035 93.90960       27.31511 30.26012 2.529558 25.31072 3.995045 4.949400       4.728536 0.06 
1 1 1 18  16 10 o 78.27266 1.627503  860.2405       35.59120 33.65522      -177.9 994.5651       51.38700 736.3925       49.34236 83.96024 2.192505 72.14641 2.451465 11.81383       3.288884 0.12 
1 1 1 18  16 11 o 69.92043 1.610065  686.8810       31.45273 27.73154      50.5   732.5980       43.23794 635.5013       45.83756 72.01711 2.151323 66.95833 2.454379 5.058777       3.263766 0.09 
1 1 1 18  16 12 o 50.08364 1.876679  354.1086       26.21366 29.30271      -56.0  361.6566       30.34468 331.9093       52.03952 50.53189 2.154289 47.64286 3.944860 2.889023       4.494761 0.07 
1 1 1 18  16 13 o 22.23808 2.696691  71.51180       16.41285 22.26829      42.4   90.67350       20.18215 34.09049       28.20394 25.00229 2.945663 15.46324 5.356011 9.539053       6.112592 0.02 
1 1 1 18  16 14 o 51.51316 2.635091  380.1143       37.79890 4.777162      37.3   0.000000       0.000000 380.1143       37.79890 ?        ?        51.51316 2.635091 ?              ?        0.01 
1 1 1 18  16 15 o 15.19070 4.982099  34.81621       24.40666 26.10794      -154.5 0.000000       0.000000 34.81621       24.40666 ?        ?        15.19070 4.982099 ?              ?        0.02 
1 1 1 18  16 16 o 28.03083 2.260201  112.7684       17.55088 15.32683      -129.2 166.7758       26.82811 72.36153       23.20551 33.87213 2.861640 21.78306 3.958727 12.08907       4.884721 0.02 
1 1 1 18  16 17 o 32.83819 2.395860  155.3378       21.82997 18.65583      -17.1  179.3609       28.25440 119.7585       34.38512 35.05349 2.911238 27.70329 4.604047 7.350204       5.447252 0.03 
1 1 1 18  16 18 o 31.82211 2.471547  146.3989       21.80181 29.35396      59.9   178.0432       28.22521 99.59190       34.32773 34.88513 2.922759 24.85127 5.114698 10.03386       5.890896 0.04 
1 1 1 18  16 19 o 22.92715 3.743264  80.17004       23.15131 15.27704      -97.6  80.17004       23.15131 0.000000       0.000000 22.92715 3.743264 ?        ?        ?              ?        0.02 
1 1 1 18  17 0  o 68.65121 1.508864  659.7395       28.94070 14.20594      7.6    682.6760       42.31970 639.5895       39.66574 69.72358 2.175122 67.49643 2.105987 2.227150       3.027596 0.04 
1 1 1 18  17 1  o 42.52113 1.677483  253.6490       19.88936 33.39721      -162.6 255.8334       27.67149 251.3143       28.60744 42.62037 2.332726 42.22569 2.435217 0.3946762      3.372223 0.06 
1 1 1 18  17 2  o 116.9993 1.709066  1918.003       55.86666 12.67073      14.3   2021.847       81.74529 1826.993       76.52738 119.9387 2.439454 114.0233 2.402218 5.915375       3.423680 0.07 
1 1 1 18  17 3  o 99.01243 1.630279  1373.603       45.09855 64.70283      -10.7  1427.599       64.94703 1323.324       62.67176 100.7889 2.306406 97.03686 2.311662 3.752052       3.265469 0.28 
1 1 1 18  17 4  o 11.67911 3.823359  18.69547       14.37676 36.78165      168.4  9.588704       19.12330 30.53303       21.80279 10.82457 4.277178 14.70862 4.699628 -3.884048      6.354586 0.02 
1 1 1 18  17 5  o 8.895006 3.511307  6.378454       12.87659 29.17229      -17.8  19.61621       16.18054 -16.48444      21.26431 12.07659 4.059570 8.394256 3.876392 3.682339       5.613068 0.01 
1 1 1 18  17 6  o 10.90818 3.682595  15.87646       13.31463 36.61040      64.8   23.74007       16.45950 0.9884155      22.64772 12.94186 4.077145 10.42951 4.437959 2.512349       6.026491 0.02 
1 1 1 18  17 7  o 65.04218 1.590467  593.3469       28.90218 14.38135      -135.2 624.0436       39.76249 558.9613       42.08393 66.56201 2.140926 62.92525 2.398149 3.636765       3.214760 0.05 
1 1 1 18  17 8  o 11.26946 3.699969  17.50949       13.45960 23.62925      -151.6 14.49855       16.46682 23.57053       23.36320 11.09256 4.064681 13.60151 4.861018 -2.508944      6.336492 0.01 
1 1 1 18  17 9  o 50.88490 1.823047  364.5821       25.87589 48.15098      179.1  373.2820       30.89334 344.1315       47.36547 51.40903 2.155655 48.92331 3.488137 2.485729       4.100482 0.12 
1 1 1 18  17 10 o 10.89621 3.555128  16.55719       12.43520 52.18885      3.2    18.16065       14.72496 12.57022       23.21910 11.51802 3.872678 11.88602 4.707828 -0.3679981     6.096005 0.03 
1 1 1 18  17 11 o 24.71432 2.282652  87.21281       15.58355 22.02638      -43.9  94.52941       19.18914 73.04092       26.70635 25.62598 2.721760 21.92479 4.510406 3.701189       5.267992 0.03 
1 1 1 18  17 12 f 44.54126 1.739442  280.0948       21.60467 42.45433      118.3  313.5338       27.95118 230.4678       34.05124 47.00610 2.133876 39.94226 3.074986 7.063835       3.742855 0.10 
1 1 1 18  17 13 o 44.69987 1.697599  282.2210       21.16227 23.14342      -49.1  289.3649       27.22553 271.3162       33.63701 45.10829 2.166610 43.42419 2.787238 1.684097       3.530283 0.05 
1 1 1 18  17 14 o 7.348526 3.476343  -20.12316      18.89436 13.07966      -80.8  17.44338       33.09238 -38.29273      23.01441 13.66088 5.547497 7.249301 3.530772 6.411576       6.575795 0.00 
1 1 1 18  17 15 o 8.516516 3.493937  4.507996       13.29146 20.22886      -99.2  14.55589       16.84647 -12.05983      21.63238 10.93941 4.092256 8.653760 3.964487 2.285655       5.697694 0.01 
1 1 1 18  17 16 o 5.710347 2.713118  -13.80421      11.75255 43.93246      74.6   -25.95309      16.04743 0.2499527      17.25996 6.125862 2.975543 8.855691 3.823006 -2.729829      4.844505 0.01 
1 1 1 18  17 17 o 25.02700 2.769460  91.77646       19.04125 25.23999      -147.8 92.43045       23.42154 90.50163       32.70054 24.79723 3.475990 23.63191 5.102340 1.165321       6.173847 0.03 
1 1 1 18  17 18 o 21.95954 3.840455  74.19262       22.70469 15.67788      -29.3  74.19262       22.70469 0.000000       0.000000 21.95954 3.840455 ?        ?        ?              ?        0.02 
1 1 1 18  18 0  o 57.20123 1.831544  459.2973       29.23300 39.83765      -37.4  499.3630       36.15602 383.6628       49.67682 59.58841 2.175392 51.94632 3.442269 7.642082       4.072044 0.11 
1 1 1 18  18 1  o 60.51613 1.519522  513.3510       25.67115 18.41344      -15.4  558.0991       37.55922 474.1202       35.16765 62.99633 2.137075 58.05120 2.172141 4.945129       3.047177 0.06 
1 1 1 18  18 2  o 42.18820 1.696366  249.9683       19.95423 23.71457      -123.5 262.2310       28.36704 237.9574       28.07432 43.10578 2.364472 41.03857 2.459824 2.067211       3.411958 0.05 
1 1 1 18  18 3  o 22.00285 2.466848  69.03262       14.90383 25.32700      79.9   79.56845       20.09385 56.14847       22.22067 23.50692 3.137846 19.45306 4.210784 4.053856       5.251360 0.03 
1 1 1 18  18 4  f 53.51016 1.990963  402.9007       29.71340 25.96152      6.4    499.9647       61.17434 372.9308       33.99250 59.10762 3.723293 51.39969 2.373481 7.707928       4.415464 0.07 
1 1 1 18  18 5  o 44.28034 1.832821  275.8409       22.62570 43.06007      160.7  289.3226       33.28996 264.2668       30.84488 45.18169 2.648800 43.19329 2.567557 1.988400       3.688968 0.10 
1 1 1 18  18 6  o 31.66462 2.096605  141.7335       18.44374 26.71346      68.4   129.0780       25.25438 156.1988       26.99981 30.00856 3.054717 33.06417 2.953831 -3.055603      4.249284 0.04 
1 1 1 18  18 7  o 68.60741 1.591145  660.7014       30.49942 26.29648      -95.3  741.7868       43.25360 580.5162       43.01280 72.52570 2.136945 64.06877 2.407208 8.456932       3.218879 0.09 
1 1 1 18  18 8  o 48.73525 1.672137  334.1663       22.73433 30.56957      -29.5  400.9826       31.49885 261.5132       32.84583 53.27921 2.120285 42.83447 2.759258 10.44474       3.479815 0.08 
1 1 1 18  18 9  o 43.20397 1.973309  263.7405       23.75644 40.61982      93.3   287.9730       27.58773 194.2185       46.72818 45.08902 2.196560 36.05631 4.754339 9.032711       5.237234 0.09 
1 1 1 18  18 10 o 17.22705 3.166781  43.84698       14.68042 22.60719      66.9   53.87944       16.66051 9.006240       31.04762 19.12276 3.233515 12.68127 5.283875 6.441483       6.194752 0.02 
1 1 1 18  18 11 f 39.36222 1.816024  219.1487       19.91774 11.99934      135.1  241.2498       25.35865 183.5568       32.18063 41.18267 2.212063 35.51393 3.280338 5.668743       3.956493 0.03 
1 1 1 18  18 12 f 55.10502 1.621413  428.4355       24.93578 3.419595      109.9  471.5992       33.03830 371.2994       38.01139 57.64545 2.054646 50.85524 2.684779 6.790211       3.380770 0.01 
1 1 1 18  18 13 o 29.68447 3.462657  130.3432       28.17902 52.06975      -70.5  0.000000       0.000000 130.3432       28.17902 ?        ?        29.68447 3.462657 ?              ?        0.08 
1 1 1 18  18 14 o 34.06036 2.092167  165.7601       19.81325 36.33224      150.2  225.1560       27.72299 103.7474       28.32712 39.52380 2.523745 26.10787 4.011622 13.41592       4.739451 0.07 
1 1 1 18  18 15 o 33.42255 2.028050  159.6186       18.84865 21.29942      55.1   254.3747       29.39357 93.44303       24.56391 41.98150 2.517581 24.88667 3.640483 17.09483       4.426209 0.04 
1 1 1 18  18 16 o 9.758474 3.709733  10.99685       13.97029 1.368733      107.1  -1.178106      16.05466 48.96522       28.35166 8.352820 3.645709 17.28902 5.336432 -8.936198      6.462870 0.00 
1 1 1 18  18 17 o 22.20015 3.667106  75.33846       21.95179 7.056900      -169.0 75.33846       21.95179 0.000000       0.000000 22.20015 3.667106 ?        ?        ?              ?        0.01 
1 1 1 18  18 18 o 10.88314 3.960315  15.81712       15.59202 21.53863      -16.8  12.83332       18.27071 23.81421       29.91135 10.75298 4.201187 13.67687 5.366015 -2.923897      6.814990 0.01 
1 1 1 18  19 0  o 12.38002 3.482579  22.39487       12.54864 26.01128      -141.7 -2.550205      17.51635 48.69516       17.98587 8.785809 3.821753 18.18049 3.667575 -9.394684      5.296877 0.02 
1 1 1 18  19 1  o 33.38601 2.010877  157.2286       18.66995 22.93247      70.3   169.7173       24.66102 140.4599       28.57609 34.58852 2.570297 31.27964 3.320537 3.308874       4.199095 0.04 
1 1 1 18  19 2  o 63.84606 1.534565  571.5902       27.37350 18.63220      -79.3  591.0502       39.54668 553.6907       37.92798 64.76193 2.188789 62.68438 2.168924 2.077549       3.081400 0.07 
1 1 1 18  19 3  o 28.85669 2.675617  118.6983       21.32588 10.22485      23.2   116.3592       47.72631 119.2819       23.83804 27.44672 6.349990 28.85460 3.000733 -1.407888      7.023302 0.02 
1 1 1 18  19 4  o 33.11385 1.853708  154.5918       17.08145 17.24376      60.2   188.7286       23.48140 116.2238       24.89409 36.51081 2.313831 28.41885 3.190323 8.091957       3.941062 0.03 
1 1 1 18  19 5  o 45.33537 1.644889  288.9850       20.80004 51.88624      -139.4 319.1644       28.62499 255.2244       30.27577 47.53754 2.160902 42.40026 2.567772 5.137283       3.356031 0.13 
1 1 1 18  19 6  o 40.59085 1.730278  232.0150       19.57751 53.49613      -16.8  250.8191       26.50461 209.4372       29.04268 42.08989 2.262203 38.33042 2.729820 3.759468       3.545346 0.12 
1 1 1 18  19 7  o 31.32968 2.093910  139.1257       18.22319 3.433789      171.0  149.2446       25.22667 128.0830       26.35319 32.26798 2.826710 29.75915 3.220854 2.508831       4.285346 0.01 
1 1 1 18  19 8  o 38.40642 2.022028  208.8140       21.62066 31.48490      147.7  217.0314       24.69162 181.8053       44.76451 39.09028 2.270614 34.81592 4.723720 4.274361       5.241108 0.07 
1 1 1 18  19 9  o 39.14376 1.748223  216.4042       19.07098 38.44410      48.2   234.2076       24.95159 191.3920       29.57485 40.59576 2.208233 36.44495 2.929169 4.150818       3.668286 0.09 
1 1 1 18  19 10 o 37.41928 1.802758  198.1753       18.79161 29.37724      -119.3 202.6951       24.13591 191.2183       29.94431 37.69143 2.302970 36.35168 2.974332 1.339752       3.761691 0.06 
1 1 1 18  19 11 o 14.95715 3.268058  33.62880       13.27415 2.460415      92.0   38.77007       15.68901 20.67657       24.90191 15.99371 3.598349 13.05904 4.955571 2.934670       6.124198 0.00 
1 1 1 18  19 12 o 30.69712 2.134380  134.6993       18.19143 30.76136      -1.5   139.7232       20.38995 115.0988       40.27433 31.19011 2.357303 26.68277 5.582051 4.507347       6.059387 0.05 
1 1 1 18  19 13 o 28.56217 1.984339  116.5259       15.73653 40.02036      -133.2 115.4577       19.16390 118.7372       27.57381 28.26876 2.450606 28.15830 3.586189 0.1104584      4.343526 0.06 
1 1 1 18  19 14 o 23.19543 2.484845  78.23740       15.85256 24.61536      91.2   107.7082       22.33373 48.31268       22.50506 27.02780 3.008535 17.40349 4.570595 9.624304       5.471894 0.03 
1 1 1 18  19 15 o 26.57613 2.206972  101.8728       16.23927 20.46061      -68.6  157.8002       24.11657 55.47748       21.96547 32.90454 2.645585 18.70683 4.293755 14.19772       5.043357 0.03 
1 1 1 18  19 16 o 12.80526 3.970162  25.21363       15.67220 31.00344      -20.6  17.63435       18.13906 47.53293       31.12728 11.52341 4.258605 16.94184 5.629395 -5.418426      7.058739 0.02 
1 1 1 18  19 17 o 17.88074 3.540134  49.30591       17.05944 23.92837      133.1  70.35408       20.56958 2.929511       30.53281 21.43366 3.559752 11.50603 5.024699 9.927630       6.157876 0.02 
1 1 1 18  20 0  o 77.18529 1.509420  835.7001       32.55033 5.636735      -35.8  909.3203       49.03190 777.6886       43.52483 80.30180 2.187496 74.28584 2.099210 6.015961       3.031802 0.03 
1 1 1 18  20 1  o 14.98864 3.191011  33.15062       12.95272 15.18708      56.3   44.82541       18.98199 22.97773       17.71900 17.32352 4.002363 12.85641 4.246394 4.467114       5.835304 0.01 
1 1 1 18  20 2  o 43.36590 1.802449  264.8245       21.79086 13.64540      168.8  250.6624       27.79479 287.4129       35.10283 42.06402 2.374702 44.92989 2.810454 -2.865875      3.679384 0.04 
1 1 1 18  20 3  o 23.59122 2.220047  79.20382       14.46066 1.958639      -165.2 72.73032       20.06043 86.20644       20.86417 22.34210 3.313998 24.41027 3.131297 -2.068172      4.559342 0.00 
1 1 1 18  20 4  o 32.20309 1.891317  146.4922       16.94168 19.26029      -109.4 146.8834       23.20865 146.0459       24.78752 32.08656 2.611465 31.94331 2.805907 0.1432419      3.833127 0.04 
1 1 1 18  20 5  f 24.22844 2.242395  83.65702       15.00699 40.35760      29.8   89.91734       19.99902 75.58905       22.70348 24.96067 2.923054 22.62791 3.720362 2.332754       4.731315 0.06 
1 1 1 18  20 6  o 43.88942 1.651437  271.3878       20.21424 23.79725      9.0    309.2418       27.74784 228.5798       29.50776 46.72602 2.131103 40.00020 2.655394 6.725822       3.404807 0.07 
1 1 1 18  20 7  o 25.01602 2.491315  89.80755       17.18113 27.71517      -151.8 110.8155       19.37763 12.58123       37.15278 27.80421 2.521877 13.91412 5.787405 13.89009       6.312996 0.04 
1 1 1 18  20 8  o 29.45742 1.949304  123.2209       15.95275 23.00089      105.3  139.5687       21.34137 102.5188       24.01589 31.21153 2.467410 26.43801 3.324660 4.773529       4.140226 0.04 
1 1 1 18  20 9  o 26.91949 2.321052  103.9171       17.28640 35.79679      2.2    120.9617       22.93840 81.51453       26.29783 28.86553 2.882799 23.12262 4.226422 5.742912       5.115973 0.06 
1 1 1 18  20 10 o 24.20937 3.294772  86.67643       21.70759 17.98763      -98.4  106.7151       40.00424 78.31361       25.84328 25.64667 5.727797 22.59258 4.250166 3.054089       7.132431 0.03 
1 1 1 18  20 11 o 12.43656 3.440241  23.43122       12.35659 18.17875      -35.0  31.74556       14.41048 0.3399133      24.01534 14.40612 3.592667 10.33668 4.485825 4.069440       5.747163 0.01 
1 1 1 18  20 12 o 21.90192 2.410974  69.62104       14.50944 2.238294      -35.1  69.13550       17.41492 70.72306       26.23626 21.62477 2.960038 21.13766 4.575496 0.4871101      5.449494 0.00 
1 1 1 18  20 13 o 10.36151 3.764840  14.03263       14.08350 37.02671      -169.2 18.40015       15.91446 -1.739373      30.24249 11.45061 4.019578 11.14996 4.930138 0.3006544      6.361074 0.02 
1 1 1 18  20 14 o 14.35368 3.358949  31.69699       13.23018 32.04998      20.0   64.73951       18.50019 -2.890508      18.92775 20.69205 3.311722 8.814044 3.898651 11.87801       5.115367 0.03 
1 1 1 18  20 15 o 9.808032 3.749296  11.20447       14.32021 5.603794      80.5   13.27255       16.62197 5.249820       28.20503 10.54377 4.037196 11.36865 4.897303 -0.8248787     6.346851 0.00 
1 1 1 18  20 16 o 22.14160 2.875784  72.99857       17.37011 15.01444      -112.2 77.30547       20.60735 62.42875       32.28302 22.54464 3.375345 18.97625 5.661297 3.568384       6.591148 0.02 
1 1 1 18  21 0  o 53.01289 1.844032  396.0428       27.27086 25.22419      127.1  498.8189       62.39420 371.7728       30.32031 58.69162 3.825876 51.28848 2.120512 7.403137       4.374231 0.10 
1 1 1 18  21 1  o 59.94490 1.505828  504.9212       25.19965 10.03038      -14.3  562.8851       37.60071 457.6578       33.95314 63.11083 2.135539 56.89833 2.139656 6.212498       3.023021 0.04 
1 1 1 18  21 2  o 37.97876 1.665107  203.2209       17.62531 22.49640      -159.7 225.7128       25.82490 183.6091       24.11480 39.87164 2.328401 35.92447 2.416666 3.947174       3.355849 0.06 
1 1 1 18  21 3  o 41.10910 1.647769  238.0752       18.88705 36.12001      -81.0  228.6983       26.46377 247.8099       26.96391 40.10948 2.372125 41.77271 2.319465 -1.663227      3.317664 0.10 
1 1 1 18  21 4  o 24.29891 2.410642  84.57208       16.15001 6.603756      99.8   90.34417       20.07462 73.98255       27.19064 24.97964 2.932167 22.03479 4.566873 2.944849       5.427148 0.01 
1 1 1 18  21 5  o 28.91291 2.020801  118.7495       16.22122 16.33422      87.1   131.7237       21.85591 102.8378       24.20389 30.29761 2.607296 26.50829 3.342220 3.789320       4.238918 0.03 
1 1 1 18  21 6  o 26.96240 2.106559  103.6155       15.74288 13.65991      -139.8 104.4020       20.63672 102.5207       24.34843 26.86715 2.789777 26.41640 3.376089 0.4507465      4.379593 0.03 
1 1 1 18  21 7  o 24.82456 2.193119  88.22354       15.05460 5.874710      53.0   130.0647       20.38251 37.99768       22.33157 30.09788 2.444916 15.71334 4.713442 14.38454       5.309816 0.01 
1 1 1 18  21 8  o 12.82819 3.584216  24.88882       13.33958 13.71969      -161.0 35.34237       16.62195 5.974287       22.35877 15.17446 3.899713 10.68983 4.471249 4.484625       5.932945 0.01 
1 1 1 18  21 9  o 24.08834 2.962106  85.17520       19.51583 20.08117      -11.1  114.3349       35.55638 72.60316       23.34686 26.96366 4.900294 21.79806 3.980155 5.165600       6.313043 0.03 
1 1 1 18  21 10 o 5.742638 2.724503  -13.49809      11.76709 22.56745      -142.2 -27.57635      13.88446 22.39226       22.16886 5.381732 2.646255 12.85824 4.715472 -7.476513      5.407249 0.01 
1 1 1 18  21 11 o 11.76926 3.396133  21.01987       11.78416 22.45106      115.0  17.13511       13.55208 33.06349       23.86176 10.95329 3.715188 14.64085 4.929910 -3.687557      6.173057 0.02 
1 1 1 18  21 12 o 7.863445 3.258315  3.385036       11.71347 13.08051      -3.8   4.333155       14.53240 1.626757       19.79018 8.716904 3.622116 9.515508 4.100647 -0.7986040     5.471292 0.01 
1 1 1 18  21 13 o 13.33886 3.603771  27.68251       13.74546 31.03098      163.2  43.90446       16.43966 -10.00502      25.05764 16.81922 3.606693 9.431537 4.300244 7.387681       5.612515 0.03 
1 1 1 18  21 14 o 21.09238 2.433292  65.19263       14.07685 24.57647      21.4   104.9200       20.48772 29.66609       19.37425 26.63906 2.794270 13.72544 4.434475 12.91362       5.241423 0.03 
1 1 1 18  21 15 o 35.85348 2.225198  186.0425       22.18017 18.75063      -139.9 206.0588       27.94664 151.9755       36.45898 37.44570 2.689171 30.94299 4.336122 6.502707       5.102312 0.04 
1 1 1 18  21 16 o 11.11756 4.857596  3.149128       28.56821 13.58042      -117.5 0.000000       0.000000 3.149128       28.56821 ?        ?        11.11756 4.857596 ?              ?        0.01 
1 1 1 18  22 0  o 39.36427 1.613586  218.3946       17.70857 18.73676      20.5   247.4662       26.97008 196.3627       23.47874 41.71399 2.323319 37.15870 2.272402 4.555286       3.249865 0.06 
1 1 1 18  22 1  o 34.07667 1.815392  164.2060       17.22139 51.70432      -147.6 209.8782       27.75779 135.6245       21.95843 38.30349 2.609376 30.76389 2.578454 7.539593       3.668415 0.13 
1 1 1 18  22 2  o 20.73088 2.320307  61.73832       13.20894 12.87465      17.6   69.70924       19.05471 54.36456       18.32706 21.78389 3.228373 19.08418 3.568384 2.699703       4.812043 0.02 
1 1 1 18  22 3  o 44.98981 1.589485  285.4156       19.94796 14.51437      39.0   301.6947       28.70468 270.2108       27.74133 46.04826 2.237850 43.55570 2.287688 2.492561       3.200232 0.05 
1 1 1 18  22 4  o 9.165939 3.612256  7.588301       13.60739 14.19600      125.2  3.477246       14.96616 27.19441       32.68357 8.814407 3.670281 14.81219 5.663725 -5.997780      6.748981 0.01 
1 1 1 18  22 5  o 30.20419 2.042422  129.9986       17.13412 17.90654      -79.1  137.7182       21.70653 117.2377       27.90851 30.93151 2.533953 28.08059 3.643082 2.850922       4.437675 0.04 
1 1 1 18  22 6  o 23.48264 2.276326  79.35809       14.74746 29.83302      -71.8  100.4186       19.73789 52.74281       22.18868 26.28434 2.727373 18.38316 4.382314 7.901178       5.161709 0.05 
1 1 1 18  22 7  o 6.999705 3.116057  -3.787094      12.28633 19.41332      153.8  10.52238       15.46070 -28.31130      20.24020 9.995908 3.876121 7.112731 3.427253 2.883177       5.174010 0.01 
1 1 1 18  22 8  o 7.649467 3.264147  0.8251427      12.31234 14.48007      143.4  -2.384948      15.65531 6.030014       19.93462 8.126093 3.571908 10.15996 4.233667 -2.033865      5.539175 0.01 
1 1 1 18  22 9  o 34.75156 1.720759  171.6619       16.65530 34.89404      -70.1  180.5996       21.61346 158.5952       26.13331 35.45922 2.192368 32.89735 2.872068 2.561863       3.613206 0.09 
1 1 1 18  22 10 o 24.80976 2.116897  88.70644       14.53344 15.34608      91.6   104.4449       17.73326 56.50905       25.36396 26.82576 2.391095 18.60062 4.836257 8.225145       5.395064 0.03 
1 1 1 18  22 11 o 9.787559 3.393907  13.33635       11.32611 22.39234      128.2  22.35064       13.43914 -8.761123      21.04152 12.06986 3.664373 8.686863 3.952914 3.382997       5.390098 0.01 
1 1 1 18  22 12 o 9.132504 3.472402  9.752928       12.24134 17.84748      -114.3 16.91248       14.18657 -11.11648      24.22087 10.87934 3.796821 9.135816 4.188925 1.743520       5.653578 0.01 
1 1 1 18  22 13 o 15.59085 3.016157  37.03812       12.66306 13.21669      108.4  44.97391       17.08691 27.36915       18.86073 16.90198 3.719481 13.22182 4.381609 3.680155       5.747437 0.01 
1 1 1 18  22 14 o 13.57152 3.643196  29.08701       14.10252 20.54040      -27.0  19.65102       16.10805 60.06070       29.18406 11.55408 4.044848 18.60618 5.336951 -7.052103      6.696555 0.02 
1 1 1 18  22 15 o 15.02026 5.325196  37.08676       27.98526 15.77789      -146.9 0.000000       0.000000 37.08676       27.98526 ?        ?        15.02026 5.325196 ?              ?        0.01 
1 1 1 18  23 0  o 5.550784 2.573441  -7.785812      9.509695 26.40487      158.1  -2.870878      14.60505 -11.40319      12.52972 7.836271 3.447071 6.228791 2.909922 1.607480       4.511092 0.01 
1 1 1 18  23 1  o 22.19569 2.115783  70.56362       12.96195 8.292872      -96.4  70.58596       19.13863 70.54469       17.61762 21.85157 3.232235 21.94413 2.948056 -0.9255219E-01 4.374743 0.02 
1 1 1 18  23 2  o 34.49137 1.768355  168.6265       16.98395 6.699965      -30.4  171.0536       25.90173 166.7959       22.49483 34.40619 2.716546 34.10618 2.375538 0.3000145      3.608712 0.02 
1 1 1 18  23 3  o 53.25127 1.839271  402.1254       27.32335 9.526416      177.5  433.5058       32.44588 325.6073       50.66553 55.16396 2.109084 46.68625 3.920481 8.477711       4.451787 0.04 
1 1 1 18  23 4  o 8.252932 3.263829  6.046670       11.14406 14.51702      127.0  2.643819       14.36898 11.18295       17.65343 8.486447 3.569251 10.49642 4.121127 -2.009971      5.451902 0.01 
1 1 1 18  23 5  o 8.813935 3.352865  8.585300       11.41639 7.450451      -91.2  4.648839       14.38254 15.28983       18.77011 8.778100 3.621344 11.30299 4.299302 -2.524890      5.621222 0.01 
1 1 1 18  23 6  o 20.39068 3.301674  62.47228       18.16685 14.10291      87.5   49.78640       34.95038 67.16864       21.26534 17.47988 5.965670 20.94947 3.771888 -3.469589      7.058070 0.02 
1 1 1 18  23 7  o 14.49015 3.429278  32.27453       13.66568 8.419073      -1.9   20.35789       15.84833 66.82110       26.98417 11.82876 4.017563 20.31277 4.826472 -8.484010      6.279781 0.01 
1 1 1 18  23 8  o 16.70762 2.907055  41.87210       13.07739 14.25987      86.0   33.97744       16.37166 55.78912       21.73697 14.70087 3.916008 18.73004 4.251455 -4.029169      5.780137 0.02 
1 1 1 18  23 9  o 42.18816 1.653694  253.1651       19.45425 24.79073      -110.9 279.1541       25.70762 218.3369       29.76003 44.06895 2.093931 38.54508 2.782184 5.523872       3.482111 0.08 
1 1 1 18  23 10 o 43.92751 1.563372  274.1743       19.15652 23.48246      97.1   285.3788       25.03805 258.3557       29.75005 44.57066 2.015887 42.06152 2.543467 2.509136       3.245463 0.07 
1 1 1 18  23 11 o 26.64759 2.363868  103.7100       17.41676 22.88667      -9.4   120.8853       21.54392 71.30894       29.59056 28.58335 2.730907 20.42428 5.179010 8.159069       5.854912 0.05 
1 1 1 18  23 12 o 12.63501 3.395319  24.99270       12.24102 10.95158      -110.5 23.73782       16.21877 26.65369       18.65953 12.35643 4.061789 13.01724 4.359293 -0.6608019     5.958319 0.01 
1 1 1 18  23 13 o 23.60689 2.663959  82.82926       17.26370 18.24630      43.0   100.2221       20.90289 45.50863       30.61933 25.82404 2.950015 16.18093 5.581779 9.643106       6.313387 0.03 
1 1 1 18  23 14 o 13.24256 5.198242  24.71177       28.08232 21.39998      -124.6 0.000000       0.000000 24.71177       28.08232 ?        ?        13.24256 5.198242 ?              ?        0.02 
1 1 1 18  24 0  o 19.23327 2.262234  53.56456       11.92410 18.37260      -149.3 42.14251       18.09610 62.32964       15.85226 16.47354 3.977248 20.57516 2.832738 -4.101622      4.882920 0.04 
1 1 1 18  24 1  o 41.25317 1.933977  242.4972       22.22844 17.11364      5.0    255.6144       26.25586 209.3053       41.76585 42.21946 2.233834 37.07255 4.100824 5.146912       4.669773 0.07 
1 1 1 18  24 2  o 19.91997 2.243573  57.48626       12.26956 19.62700      130.5  63.36988       17.31487 51.55221       17.38892 20.61168 3.102867 18.39102 3.512247 2.220657       4.686541 0.04 
1 1 1 18  24 3  o 39.48244 1.593104  221.0114       17.53744 10.92521      -129.7 220.8168       24.25797 221.2244       25.38369 39.19383 2.224397 39.17696 2.329585 0.1686859E-01  3.221011 0.04 
1 1 1 18  24 4  o 29.87386 1.925142  127.6641       15.98257 15.76897      -61.7  120.9426       23.15364 133.7820       22.08944 28.63470 2.935631 30.27969 2.637382 -1.644989      3.946354 0.04 
1 1 1 18  24 5  o 12.77238 3.919562  25.14737       15.32209 19.68339      115.2  36.83850       30.50038 21.20106       17.72037 15.38069 5.547075 12.10851 4.242198 3.272177       6.983286 0.02 
1 1 1 18  24 6  o 25.90618 1.979908  96.48204       14.22185 19.67468      -121.1 107.1005       19.05776 83.13706       21.36485 27.05793 2.551072 23.42393 3.360727 3.634001       4.219296 0.04 
1 1 1 18  24 7  o 7.010430 3.048711  -0.6829718     11.14095 14.00089      101.3  2.538843       13.51962 -7.500179      19.66607 8.153229 3.447373 8.459924 3.838584 -0.3066950     5.159371 0.01 
1 1 1 18  24 8  f 30.97052 1.828861  137.5156       15.75442 16.15827      1.9    151.0072       20.64354 118.6982       24.37993 32.21923 2.308586 28.05849 3.165152 4.160746       3.917622 0.04 
1 1 1 18  24 9  o 10.25731 3.516461  15.25631       12.14654 6.896645      153.8  22.42190       13.58916 -13.21908      27.08951 11.99857 3.692936 9.456103 4.369758 2.542462       5.721238 0.01 
1 1 1 18  24 10 o 15.05405 2.823225  34.46412       11.43824 10.31644      -84.4  40.05661       14.09339 23.67078       19.57901 16.06691 3.251337 12.48168 4.451166 3.585229       5.512175 0.01 
1 1 1 18  24 11 o 12.13893 3.463807  23.20246       12.32438 8.335238      77.8   26.86976       16.30483 18.31442       18.82395 12.94666 4.055051 11.48004 4.319209 1.466617       5.924441 0.01 
1 1 1 18  24 12 o 17.86906 2.798615  48.33332       13.51362 10.34638      117.4  74.44088       18.66480 19.57005       19.59113 22.06866 3.113584 11.73073 4.407878 10.33793       5.396647 0.01 
1 1 1 18  24 13 o 11.53202 3.783154  20.68296       14.07278 6.071383      139.9  15.84113       16.17419 35.76905       28.55000 10.73233 4.010787 14.61169 5.352447 -3.879356      6.688431 0.01 
1 1 1 18  25 0  o 10.13341 3.716611  13.39566       13.77229 11.32337      43.8   23.63255       15.28232 -30.86108      31.77567 12.41234 3.931014 9.317249 4.436586 3.095089       5.927577 0.01 
1 1 1 18  25 1  o 11.99513 3.203555  22.10100       10.93876 30.03127      80.2   36.41960       16.00388 9.546285       14.98574 15.21625 3.781123 9.618762 3.790770 5.597490       5.354141 0.04 
1 1 1 18  25 2  f 5.292588 2.497662  -10.08497      9.643700 37.64080      -160.7 -10.77094      13.35631 -9.337852      13.93884 6.479216 3.019430 6.799288 3.139352 -0.3200727     4.355742 0.02 
1 1 1 18  25 3  o 5.791401 2.688913  -8.153073      10.43999 7.465348      -77.9  -2.071124      13.62640 -16.79739      16.24520 7.538422 3.322299 6.780107 3.212172 0.7583141      4.621225 0.00 
1 1 1 18  25 4  o 7.600982 3.088998  4.295373       10.26963 34.98811      58.0   -2.075464      13.65007 12.60489       15.58923 7.534538 3.322700 10.21154 3.909822 -2.677006      5.130988 0.02 
1 1 1 18  25 5  f 9.523030 3.352456  12.57868       11.07577 16.83027      -105.7 11.38281       14.13617 14.47997       17.82436 9.735057 3.724204 10.81738 4.170691 -1.082328      5.591454 0.01 
1 1 1 18  25 6  o 8.113060 3.306906  5.122554       11.81127 9.160292      -30.9  16.16005       16.01613 -8.036966      17.48809 10.84971 4.003065 7.836406 3.580411 3.013305       5.370649 0.01 
1 1 1 18  25 7  o 18.55707 2.497641  51.18607       12.62093 10.44842      -111.9 48.42708       16.00183 55.72744       20.53000 17.62799 3.371873 18.53414 4.075780 -0.9061527     5.289755 0.02 
1 1 1 18  25 8  o 11.13770 3.509801  19.17817       12.19661 10.54511      17.7   18.35973       13.69991 22.30553       26.78025 11.02628 3.735438 12.78313 5.058252 -1.756852      6.288037 0.01 
1 1 1 18  25 9  o 6.434095 2.868694  -2.745603      10.45470 19.94641      109.1  6.542860       12.92897 -20.29278      17.77033 8.562016 3.470942 6.844448 3.275183 1.717568       4.772239 0.01 
1 1 1 18  25 10 o 9.779541 3.527368  13.40397       12.33366 4.710535      -110.5 47.22738       16.53486 -29.01913      18.51796 17.23108 3.552698 6.469031 3.154376 10.76205       4.750973 0.00 
1 1 1 18  25 11 o 19.56572 5.268122  69.07458       29.43392 10.27692      -72.2  0.000000       0.000000 69.07458       29.43392 ?        ?        19.56572 5.268122 ?              ?        0.02 
1 1 1 18  25 12 o 18.69472 3.166145  54.27177       15.94751 3.756991      -124.5 64.20479       19.01626 30.72739       29.27711 20.15295 3.504518 13.82449 5.341191 6.328459       6.388268 0.01 
1 1 1 18  26 0  o 31.85258 1.708625  145.1665       15.14991 7.367857      13.6   142.3742       22.56132 147.4595       20.44508 31.05238 2.625080 31.79248 2.317645 -0.7401009     3.501789 0.03 
1 1 1 18  26 1  o 9.740878 3.415761  13.39937       11.49024 14.55543      -173.5 15.11673       15.57668 11.34947       17.01812 10.59561 3.940658 10.15737 4.028119 0.4382429      5.635115 0.02 
1 1 1 18  26 2  o 14.30141 3.622730  32.56879       14.48919 2.863228      86.5   -7.052596      32.28738 42.55990       16.21342 10.71103 4.882743 16.37538 3.638329 -5.664352      6.089221 0.00 
1 1 1 18  26 3  o 31.79358 1.717398  144.9037       15.19869 14.43676      18.7   147.6563       20.85446 141.7854       22.19666 31.73523 2.369145 30.95352 2.590384 0.7817059      3.510404 0.05 
1 1 1 18  26 4  o 10.70037 3.347588  17.62948       11.11520 2.435746      178.3  24.09066       14.25964 7.624891       17.74403 12.30403 3.782218 9.668393 4.008623 2.635634       5.511282 0.00 
1 1 1 18  26 5  o 8.006969 3.164991  6.478486       10.47459 14.84348      -90.8  10.45326       13.57475 0.6292599      16.46739 9.370422 3.632450 8.470822 3.694831 0.8996000      5.181358 0.01 
1 1 1 18  26 6  o 7.470124 3.083356  3.776523       10.43392 16.54609      110.6  5.477506       12.91908 0.5857355      17.69418 8.361629 3.439054 8.720261 3.816235 -0.3586321     5.137192 0.01 
1 1 1 18  26 7  o 9.414114 3.493687  11.86916       12.23111 9.418967      72.4   4.033997       13.51720 47.26557       28.73044 8.248857 3.465128 16.11457 5.409405 -7.865715      6.424078 0.01 
1 1 1 18  26 8  o 13.57183 3.337749  29.41279       12.56683 20.84587      -83.3  34.92878       17.14375 23.00674       18.47520 14.46202 4.071389 12.09382 4.322646 2.368202       5.938138 0.03 
1 1 1 18  26 9  o 20.29623 2.287972  61.04115       12.74827 12.85341      129.6  80.06431       16.86569 35.68618       19.47128 23.05177 2.667912 14.46018 4.414899 8.591591       5.158399 0.02 
1 1 1 18  26 10 o 13.55592 4.341650  31.09480       18.59940 10.79782      -141.7 0.000000       0.000000 31.09480       18.59940 ?        ?        13.55592 4.341650 ?              ?        0.01 
1 1 1 18  26 11 o 12.82051 3.470412  26.56898       12.73228 19.19922      44.1   43.40794       17.56519 7.926159       18.48209 16.16754 3.927931 9.706159 4.062873 6.461383       5.651157 0.02 
1 1 1 18  27 0  o 22.83731 1.536346  74.75969       9.745641 2.291005      -6.2   66.32849       19.21584 77.67934       11.30785 20.47683 3.483436 23.19077 1.758339 -2.713938      3.902061 0.01 
1 1 1 18  27 1  o 10.32540 3.647153  15.78438       13.11696 11.75717      -2.1   5.557285       31.24656 17.97216       14.45201 11.31339 5.006428 10.89079 3.829852 0.4226017      6.303339 0.01 
1 1 1 18  27 2  o 19.19664 2.337276  54.81690       12.27756 20.86657      63.5   47.72628       17.05927 62.43613       17.68374 17.16749 3.668028 19.95443 3.286229 -2.786945      4.924808 0.05 
1 1 1 18  27 3  o 12.98509 3.359068  27.08216       12.27765 8.091254      -139.0 27.85134       15.01943 25.53296       21.31545 12.99963 3.857396 12.60503 4.623620 0.3946018      6.021409 0.01 
1 1 1 18  27 4  f 18.82912 2.367811  52.93261       12.18148 13.90431      0.5    65.87350       15.89821 34.53288       18.95710 20.77714 2.810767 14.21160 4.359509 6.565539       5.187073 0.03 
1 1 1 18  27 5  o 12.85910 3.135725  26.27663       11.16287 5.065992      173.3  36.42200       14.28208 10.34820       17.89550 15.00900 3.474551 9.927016 4.061274 5.081980       5.344759 0.01 
1 1 1 18  27 6  o 8.224168 3.225803  7.572423       10.80704 11.99916      -140.1 9.735325       13.29260 3.355320       18.56089 9.085649 3.573401 9.101874 3.946832 -0.1622486E-01 5.324160 0.01 
1 1 1 18  27 7  f 8.373825 3.250924  8.254004       10.88519 1.901495      167.3  3.198887       13.63654 17.13182       18.07140 8.078991 3.440926 10.94805 4.205092 -2.869061      5.433486 0.00 
1 1 1 18  27 8  o 18.84961 2.361175  53.23965       12.16281 0.7110929     63.4   49.02301       15.64013 59.69174       19.34669 17.52944 3.314864 19.06038 3.766594 -1.530941      5.017525 0.00 
1 1 1 18  27 9  o 19.87644 3.748361  64.86263       20.05255 18.88887      -10.6  0.000000       0.000000 64.86263       20.05255 ?        ?        19.87644 3.748361 ?              ?        0.04 
1 1 1 18  27 10 o 15.62843 3.184035  38.83655       13.43029 4.792641      73.2   47.26557       19.00411 30.42667       18.98252 16.66051 4.108828 13.30934 4.395156 3.351170       6.016632 0.01 
1 1 1 18  28 0  o 13.45893 2.261537  27.38388       8.202747 7.901590      56.9   40.29509       20.26272 24.85329       8.970668 15.02177 4.486026 12.65177 2.623976 2.369997       5.197084 0.01 
1 1 1 18  28 1  o 14.17352 2.152809  30.09808       8.257253 6.197598      -144.5 21.51345       15.76610 33.34286       9.692960 11.50213 4.003347 14.80444 2.427497 -3.302311      4.681830 0.01 
1 1 1 18  28 2  o 19.67212 2.352091  58.11270       12.67166 16.18475      58.5   57.48724       17.41227 58.81691       18.47584 18.87025 3.428947 18.94849 3.621930 -0.7824516E-01 4.987590 0.04 
1 1 1 18  28 3  o 18.01481 2.464940  49.20757       12.08140 7.990775      -82.9  37.94574       15.62729 65.93781       19.04717 15.04667 3.734856 20.15796 3.509423 -5.111292      5.124959 0.02 
1 1 1 18  28 4  o 9.229212 3.561225  11.17660       13.00313 8.544282      -164.7 14.87429       14.38587 -5.331938      30.39663 10.09445 3.780493 10.05345 4.639752 0.4100704E-01  5.984934 0.01 
1 1 1 18  28 5  o 20.84637 2.426474  65.60301       13.86858 17.64314      129.1  61.22009       16.62208 75.64401       25.15889 19.66574 3.130078 20.70904 4.478840 -1.043303      5.464192 0.04 
1 1 1 18  28 6  o 8.855665 3.298255  10.77950       10.91952 15.08767      -36.8  12.18462       13.97231 8.574713       17.50229 9.543635 3.689149 9.480459 3.959998 0.6317616E-01  5.412154 0.01 
1 1 1 18  28 7  o 6.756412 3.106666  -6.423438      13.45121 13.77888      -35.3  -9.867523      22.28331 -4.448997      16.87193 8.416100 3.914641 7.798135 3.545046 0.6179643      5.281266 0.01 
1 1 1 18  28 8  o 8.295553 3.404778  6.398396       12.62883 13.18987      -178.5 18.50519       17.24435 -7.605625      18.54636 10.96846 4.132440 7.866863 3.628323 3.101599       5.499254 0.01 
1 1 1 18  29 0  o 10.51276 2.762021  17.65403       8.216286 9.649675      45.4   11.84949       16.02126 19.72541       9.570665 9.619283 3.876584 11.01574 3.020050 -1.396457      4.914123 0.02 
1 1 1 18  29 1  o 9.812024 2.894295  15.40302       8.476232 2.723441      -86.1  20.75127       15.13833 12.96056       10.23023 11.14136 3.919592 9.200104 3.223271 1.941253       5.074709 0.00 
1 1 1 18  29 2  o 18.36615 2.122619  50.54767       10.69162 9.595420      -37.3  45.47044       21.23079 52.27276       12.37538 15.58078 4.576559 18.47531 2.458447 -2.894528      5.195080 0.02 
1 1 1 18  29 3  o 15.14819 3.346516  37.93554       13.78512 14.16898      160.1  39.49276       15.91103 33.24823       27.60488 15.15311 3.772865 13.26676 5.169559 1.886347       6.399910 0.03 
1 1 1 18  29 4  o 20.06426 2.336058  60.99297       12.85074 10.69095      -15.7  60.57599       17.38911 61.49473       19.07504 19.24802 3.355481 19.09637 3.708950 0.1516495      5.001555 0.03 
1 1 1 18  29 5  o 7.426098 3.132012  3.589936       11.11346 4.772004      -67.9  7.404024       14.50813 -1.826149      17.28856 8.710565 3.619253 8.070837 3.636492 0.6397276      5.130601 0.00 
1 1 1 18  29 6  o 11.51849 3.892215  22.53754       14.87361 7.679106      130.1  30.88017       24.51842 17.67981       18.70931 12.94843 4.916412 10.79765 4.241625 2.150778       6.493265 0.01 
1 1 1 18  29 7  o 11.27019 3.594483  21.21115       12.75886 5.414043      -161.8 32.68105       14.88751 -10.51683      24.76072 13.78682 3.761327 8.714190 4.077425 5.072631       5.547339 0.01 
1 1 1 18  30 0  f 21.03946 1.826948  65.56004       10.63284 11.12150      -150.7 42.54602       18.13321 77.61950       13.12630 15.15365 4.158011 22.70969 2.092314 -7.556046      4.654765 0.04 
1 1 1 18  30 1  o 8.646069 3.564440  8.368175       13.92143 8.731967      144.0  8.405653       16.22049 8.263358       27.12607 8.988779 3.787054 10.25835 4.593957 -1.269569      5.953673 0.01 
1 1 1 18  30 2  o 21.69180 1.948322  70.13011       11.68209 8.981373      66.6   31.82301       17.96060 98.21973       15.37993 13.03282 4.273813 25.50199 2.179457 -12.46917      4.797449 0.03 
1 1 1 18  30 3  o 15.21049 2.437102  35.96593       10.00727 8.341456      -116.9 13.45359       15.85235 50.88148       12.90336 9.703124 3.874658 17.98809 2.646513 -8.284963      4.692228 0.02 
1 1 1 18  30 4  o 9.034646 3.187943  12.67318       10.01979 11.50482      -18.5  32.63712       19.83595 5.834151       11.60986 13.09330 4.493558 7.845110 3.246666 5.248190       5.543727 0.01 
1 1 1 18  30 5  o 10.85598 3.478819  19.88814       11.94014 5.309206      101.6  9.084331       15.79897 34.27769       18.23324 9.073182 3.773952 13.57329 4.293189 -4.500113      5.716134 0.01 
1 1 1 18  31 0  o 12.54757 4.201758  30.72665       17.33531 5.425959      -109.2 30.72665       17.33531 0.000000       0.000000 12.54757 4.201758 ?        ?        ?              ?        0.01 
1 1 1 18  31 1  o 6.251465 2.710187  1.075314       8.747740 7.656498      81.0   -4.423089      15.39987 3.694661       10.62907 7.196362 3.314451 7.171532 3.045545 0.2482939E-01  4.501215 0.01 
1 1 1 18  31 2  o 5.073204 2.380703  -6.730417      8.545720 7.903013      -74.9  -2.852897      15.91539 -8.301241      10.12987 7.480493 3.416971 5.434617 2.563212 2.045876       4.271503 0.01 
1 1 1 19  0  0  o 145.0784 2.631639  2946.227       106.5903 26.00715      0.0    2946.227       106.5903 2946.227       106.5903 145.0784 2.631639 145.0784 2.631639 0.000000       0.000000 0.10 
1 1 1 19  0  1  o 178.7269 3.035634  4472.416       151.4843 74.16310      0.0    4472.416       151.4843 4472.416       151.4843 178.7269 3.035634 178.7269 3.035634 0.000000       0.000000 0.34 
1 1 1 19  0  2  o 202.9406 3.362939  5768.056       190.5592 9.329156      0.0    5768.056       190.5592 5768.056       190.5592 202.9406 3.362939 202.9406 3.362939 0.000000       0.000000 0.05 
1 1 1 19  0  3  o 126.7062 3.376342  2251.560       119.3322 13.52430      180.0  2251.560       119.3322 2251.560       119.3322 126.7062 3.376342 126.7062 3.376342 0.000000       0.000000 0.04 
1 1 1 19  0  4  o 41.04284 2.373216  237.8881       27.00359 23.64341      180.0  237.8881       27.00359 237.8881       27.00359 41.04284 2.373216 41.04284 2.373216 0.000000       0.000000 0.02 
1 1 1 19  0  5  o 5.880347 3.956676  -7.983286      18.56527 27.56868      180.0  -7.983286      18.56527 -7.983286      18.56527 5.880347 3.956676 5.880347 3.956676 0.000000       0.000000 0.00 
1 1 1 19  0  6  o 22.19893 4.147575  75.80128       23.09306 37.97103      180.0  75.80128       23.09306 75.80128       23.09306 22.19893 4.147575 22.19893 4.147575 0.000000       0.000000 0.02 
1 1 1 19  0  7  o 172.6296 4.441669  4188.016       213.9055 41.41460      0.0    4188.016       213.9055 4188.016       213.9055 172.6296 4.441669 172.6296 4.441669 0.000000       0.000000 0.17 
1 1 1 19  0  8  o 87.21811 2.342738  1066.290       56.99441 35.98940      180.0  1066.290       56.99441 1066.290       56.99441 87.21811 2.342738 87.21811 2.342738 0.000000       0.000000 0.07 
1 1 1 19  0  9  o 37.67770 2.936366  202.3514       30.46676 34.03825      0.0    202.3514       30.46676 202.3514       30.46676 37.67770 2.936366 37.67770 2.936366 0.000000       0.000000 0.03 
1 1 1 19  0  10 o 17.05199 5.821889  53.01976       24.88833 16.94938      180.0  53.01976       24.88833 53.01976       24.88833 17.05199 5.821889 17.05199 5.821889 0.000000       0.000000 0.01 
1 1 1 19  0  11 o 44.54850 2.778130  281.2691       34.26596 34.05467      180.0  281.2691       34.26596 281.2691       34.26596 44.54850 2.778130 44.54850 2.778130 0.000000       0.000000 0.04 
1 1 1 19  0  12 o 105.9901 2.508042  1576.391       74.17562 0.2095427     0.0    1576.391       74.17562 1576.391       74.17562 105.9901 2.508042 105.9901 2.508042 0.000000       0.000000 0.00 
1 1 1 19  0  13 o 10.68386 6.125688  20.91143       29.02103 55.89357      0.0    20.91143       29.02103 20.91143       29.02103 10.68386 6.125688 10.68386 6.125688 0.000000       0.000000 0.02 
1 1 1 19  0  14 o 46.61884 2.723535  308.1036       35.19404 12.67407      0.0    308.1036       35.19404 308.1036       35.19404 46.61884 2.723535 46.61884 2.723535 0.000000       0.000000 0.02 
1 1 1 19  0  15 o 74.34822 2.374619  777.8669       49.21187 26.80484      0.0    777.8669       49.21187 777.8669       49.21187 74.34822 2.374619 74.34822 2.374619 0.000000       0.000000 0.07 
1 1 1 19  0  16 o 10.44946 5.588188  22.61231       22.28840 16.87106      0.0    22.61231       22.28840 22.61231       22.28840 10.44946 5.588188 10.44946 5.588188 0.000000       0.000000 0.01 
1 1 1 19  0  17 o 12.64679 5.656496  33.14873       21.26218 38.73726      180.0  33.14873       21.26218 33.14873       21.26218 12.64679 5.656496 12.64679 5.656496 0.000000       0.000000 0.02 
1 1 1 19  0  18 o 26.90731 3.115041  106.2873       22.60164 18.41481      180.0  106.2873       22.60164 106.2873       22.60164 26.90731 3.115041 26.90731 3.115041 0.000000       0.000000 0.02 
1 1 1 19  0  19 o 23.07001 3.394882  80.09476       20.49475 15.50793      180.0  80.09476       20.49475 80.09476       20.49475 23.07001 3.394882 23.07001 3.394882 0.000000       0.000000 0.01 
1 1 1 19  0  20 o 15.74569 6.060900  48.98432       25.24230 55.28275      0.0    48.98432       25.24230 48.98432       25.24230 15.74569 6.060900 15.74569 6.060900 0.000000       0.000000 0.03 
1 1 1 19  0  21 o 31.03968 3.819606  143.6491       31.78068 3.407313      0.0    143.6491       31.78068 143.6491       31.78068 31.03968 3.819606 31.03968 3.819606 0.000000       0.000000 0.00 
1 1 1 19  1  0  o 79.85585 1.446234  891.3916       32.26682 38.10087      -151.0 918.4229       46.32043 865.9093       44.97372 81.00611 2.048295 78.65462 2.048300 2.351486       2.896730 0.08 
1 1 1 19  1  1  o 140.6603 2.097897  2767.620       82.44542 49.93335      15.7   2762.856       101.7383 2776.733       140.7107 140.4896 2.591966 140.6659 3.583282 -0.1763458     4.422465 0.18 
1 1 1 19  1  2  o 50.39347 1.818821  355.5793       25.56597 44.57363      -156.7 407.5342       50.58761 337.7578       29.62807 53.81214 3.381853 49.08828 2.165634 4.723862       4.015831 0.06 
1 1 1 19  1  3  o 10.29015 3.549801  13.41813       12.38396 75.66309      44.8   -4.429945      17.13148 32.95223       17.92240 8.531710 3.743792 15.08163 4.131974 -6.549923      5.575768 0.02 
1 1 1 19  1  4  o 21.43524 2.611058  65.27782       15.31483 10.73666      -14.9  47.15099       22.64084 80.56762       20.79373 17.96340 4.516558 23.76100 3.214637 -5.797600      5.543752 0.01 
1 1 1 19  1  5  o 69.12913 1.550376  668.1521       29.94393 44.11815      -42.3  690.5151       42.79749 646.7062       41.91066 70.21307 2.184329 67.94483 2.210731 2.268242       3.107833 0.07 
1 1 1 19  1  6  o 20.05796 3.625474  58.19373       19.56952 26.39284      125.4  82.92004       43.14431 51.78889       21.95827 23.77749 6.367594 18.82136 4.273670 4.956135       7.668800 0.01 
1 1 1 19  1  7  o 150.9883 1.982038  3189.826       83.61152 84.04386      47.9   3250.803       119.7887 3131.895       116.7586 152.2999 2.815175 149.4920 2.795504 2.807983       3.967374 0.29 
1 1 1 19  1  8  o 76.57446 1.663574  820.1668       35.59072 19.37991      -126.1 836.0184       49.63873 803.3965       51.05698 77.23177 2.303028 75.69572 2.417298 1.536057       3.338753 0.03 
1 1 1 19  1  9  o 56.04628 1.726671  439.9347       27.00530 75.32018      -153.9 439.2746       37.49029 440.6466       38.93308 55.93698 2.404498 56.01392 2.494034 -0.7694244E-01 3.464364 0.10 
1 1 1 19  1  10 o 127.6938 1.860247  2283.023       66.36687 61.81937      16.1   2265.415       92.95481 2301.332       94.78581 127.0586 2.618526 128.0551 2.649327 -0.9964523     3.724998 0.21 
1 1 1 19  1  11 o 25.45288 2.812546  92.14459       19.66759 67.14706      -122.4 107.7719       27.06147 74.64907       28.63339 27.40602 3.622878 22.51956 4.702941 4.886459       5.936574 0.05 
1 1 1 19  1  12 o 39.91325 2.066151  223.9951       22.96197 55.12577      56.6   225.2372       31.87021 222.6544       33.11161 39.90331 2.878014 39.64923 3.011586 0.2540703      4.165647 0.06 
1 1 1 19  1  14 o 54.61244 2.004050  419.3321       30.52628 45.88962      -0.2   455.0863       50.68650 398.9825       38.23898 56.61591 3.217619 53.15565 2.582543 3.460255       4.125845 0.08 
1 1 1 19  1  15 o 35.96392 2.115859  182.5426       21.16613 18.08920      32.3   158.8061       29.24918 208.6378       30.66805 33.31367 3.181122 38.29651 2.887534 -4.982834      4.296206 0.02 
1 1 1 19  1  16 f 39.06251 1.955077  215.2082       21.26925 33.12951      169.8  210.3400       30.17317 220.0162       29.98623 38.41674 2.831073 39.31732 2.747058 -0.9005775     3.944782 0.04 
1 1 1 19  1  17 o 35.86435 1.906411  181.5881       19.03388 11.97733      -6.6   198.8186       26.90904 164.3347       26.92692 37.36996 2.593388 33.88388 2.871359 3.486084       3.869155 0.01 
1 1 1 19  1  18 o 33.99937 2.250441  164.2263       21.25683 13.51363      141.0  161.4730       25.39441 170.6717       38.85368 33.58017 2.730263 33.99371 4.178760 -0.4135399     4.991630 0.01 
1 1 1 19  1  19 o 21.50731 2.339142  66.35929       13.82957 13.42689      -90.4  70.99923       19.67247 61.82584       19.44543 21.98378 3.305109 20.41367 3.537579 1.570103       4.841302 0.01 
1 1 1 19  1  20 o 9.323807 3.806324  5.608412       15.67774 15.95975      -129.7 3.531072       22.25712 7.654158       22.08722 10.46106 4.423212 10.93171 4.496464 -0.4706488     6.307376 0.00 
1 1 1 19  1  21 o 15.74435 3.970829  37.83390       17.46157 22.63327      41.1   53.12841       25.61641 24.55900       23.86526 18.43282 4.893075 13.55650 4.904394 4.876315       6.927862 0.01 
1 1 1 19  1  22 o 19.26668 4.809138  58.07458       25.80445 18.77790      -151.1 58.07458       25.80445 0.000000       0.000000 19.26668 4.809138 ?        ?        ?              ?        0.01 
1 1 1 19  2  0  o 89.27731 1.710633  1114.424       42.66864 71.42671      -60.9  1496.198       61.84020 767.5165       58.94872 103.4192 2.140223 73.97627 2.857515 29.44290       3.570147 0.17 
1 1 1 19  2  1  o 87.00288 1.506764  1058.162       36.62601 88.79224      176.2  1099.294       52.40120 1018.873       51.21322 88.64763 2.115745 85.31454 2.150277 3.333092       3.016632 0.20 
1 1 1 19  2  2  o 62.71276 1.777245  550.3873       31.10827 57.09844      -82.1  526.5098       59.35575 559.4297       36.52674 61.17791 3.487062 63.20619 2.071225 -2.028275      4.055808 0.09 
1 1 1 19  2  3  o 117.8090 1.697603  1940.630       55.87602 49.72330      -97.9  1941.265       78.95364 1939.992       79.08778 117.7735 2.399461 117.7345 2.404334 0.3904724E-01  3.396798 0.14 
1 1 1 19  2  4  o 62.91880 1.534985  553.4634       26.98332 89.77597      45.2   539.3934       37.37657 568.7784       38.99524 62.05227 2.159202 63.71928 2.193705 -1.667011      3.078066 0.13 
1 1 1 19  2  5  o 153.3188 2.792374  3292.991       119.6134 39.38155      -17.8  0.000000       0.000000 3292.991       119.6134 ?        ?        153.3188 2.792374 ?              ?        0.14 
1 1 1 19  2  6  o 77.24815 1.577043  834.3748       34.03630 33.53685      154.8  863.1024       48.65221 806.8380       47.63317 78.49964 2.220551 75.89316 2.248927 2.606483       3.160462 0.06 
1 1 1 19  2  7  o 22.65736 2.888961  73.11588       17.87243 32.97648      -118.0 84.74611       25.05280 61.06287       25.50411 24.26820 3.821161 20.42088 4.582993 3.847321       5.967000 0.02 
1 1 1 19  2  8  o 118.9257 1.785239  1978.711       59.31752 43.40610      146.3  2008.407       84.24574 1949.515       83.53406 119.7262 2.518535 117.9555 2.534746 1.770653       3.573227 0.12 
1 1 1 19  2  9  o 114.2980 1.765594  1828.136       56.38198 30.76510      -41.6  1887.232       81.09093 1772.831       78.44709 116.0298 2.501451 112.4588 2.496736 3.570992       3.534253 0.08 
1 1 1 19  2  10 o 67.10277 2.315091  632.0280       43.33795 19.87584      110.0  632.0280       43.33795 0.000000       0.000000 67.10277 2.315091 ?        ?        ?              ?        0.04 
1 1 1 19  2  11 o 97.57690 1.735832  1333.232       47.32227 11.61926      -89.8  1346.016       66.77417 1320.333       67.07442 97.93026 2.440511 96.95327 2.478220 0.9769897      3.478170 0.03 
1 1 1 19  2  12 o 87.95247 1.706260  1083.521       41.92799 34.42770      46.9   1066.917       58.32015 1101.285       60.32072 87.13022 2.398017 88.51379 2.441517 -1.383568      3.422205 0.09 
1 1 1 19  2  13 o 63.60538 1.742568  567.4185       30.93748 62.11362      -141.8 596.2237       43.80354 538.7479       43.70105 65.08331 2.413134 61.83786 2.534826 3.245449       3.499794 0.11 
1 1 1 19  2  14 o 51.48878 2.214338  373.3772       31.77978 10.08458      -64.6  341.2670       58.17985 387.0322       37.93998 48.66128 4.324344 52.34336 2.602489 -3.682079      5.047068 0.02 
1 1 1 19  2  15 o 13.92224 4.231983  28.05642       17.91749 16.54334      129.5  46.48258       28.47214 15.97483       23.05498 17.72083 5.323664 12.43316 4.756161 5.287667       7.138800 0.01 
1 1 1 19  2  16 o 11.48676 3.984979  17.29753       15.61551 11.85629      -133.1 25.63461       22.24240 9.194288       21.92827 13.79234 4.757377 11.24742 4.534370 2.544920       6.572149 0.00 
1 1 1 19  2  17 o 45.29440 1.709681  288.8238       21.59683 6.484451      126.0  288.0010       30.02014 289.7064       31.09317 45.06380 2.392950 45.17449 2.472980 -0.1106834     3.441198 0.01 
1 1 1 19  2  18 o 41.86105 1.719375  247.0430       20.06624 30.38746      42.6   260.6486       28.38383 233.4487       28.37208 42.82373 2.381716 40.47840 2.521266 2.345333       3.468335 0.04 
1 1 1 19  2  19 o 33.17299 2.488138  157.2909       22.89253 13.80602      -174.4 157.2909       22.89253 0.000000       0.000000 33.17299 2.488138 ?        ?        ?              ?        0.01 
1 1 1 19  2  20 o 29.27182 2.144029  122.0755       17.41278 52.93777      -120.7 129.6891       29.48022 117.9960       21.57930 29.65698 3.633727 28.60241 2.733591 1.054565       4.547141 0.05 
1 1 1 19  2  21 o 29.07260 2.566235  121.6020       20.63070 21.50178      82.1   179.1890       30.96692 75.64401       27.66407 35.07736 3.194828 22.12419 4.624595 12.95317       5.620837 0.02 
1 1 1 19  3  0  o 52.73530 1.697880  389.2433       24.98347 44.52652      -87.8  409.6229       29.85700 341.6489       45.62748 54.08141 1.979341 49.25712 3.335147 4.824287       3.878273 0.06 
1 1 1 19  3  1  o 41.59160 1.844200  242.3848       21.37683 27.65730      45.7   242.7577       25.06052 241.3886       40.95984 41.60003 2.163619 41.33268 3.582274 0.2673569      4.184965 0.03 
1 1 1 19  3  2  o 68.44973 1.780082  655.6253       34.01369 57.10749      112.4  590.4854       62.65655 682.8426       40.50100 64.79854 3.473606 69.83604 2.078062 -5.037506      4.047750 0.10 
1 1 1 19  3  3  o 57.19024 1.850722  457.8976       29.53260 74.64474      3.6    497.6730       57.56858 443.6914       34.40467 59.46795 3.480118 56.27014 2.192606 3.197807       4.113239 0.11 
1 1 1 19  3  4  o 72.55335 1.526724  735.9488       30.94773 68.51514      121.7  736.5948       43.45792 735.2840       44.08216 72.52487 2.147087 72.45747 2.180033 0.6739807E-01  3.059825 0.12 
1 1 1 19  3  5  f 103.0525 1.646429  1485.009       47.40369 35.99128      -129.6 1462.919       66.54004 1507.774       67.54922 102.2323 2.329615 103.7878 2.329504 -1.555481      3.294495 0.08 
1 1 1 19  3  6  o 45.02381 1.744673  283.9357       21.90506 20.80953      -115.3 335.8043       31.82335 237.2319       30.19743 48.92259 2.334969 41.06995 2.645768 7.852642       3.528763 0.02 
1 1 1 19  3  7  o 45.86234 1.962247  294.8486       25.08510 82.61486      -78.9  301.3538       37.65012 289.6556       33.63914 46.26956 2.927470 45.38912 2.664382 0.8804398      3.958411 0.09 
1 1 1 19  3  8  o 110.8127 1.738202  1717.887       53.81469 89.18011      18.8   1737.606       75.92826 1697.983       76.28392 111.3680 2.440238 110.0857 2.480227 1.282349       3.479409 0.23 
1 1 1 19  3  9  o 108.5891 1.968819  1650.889       59.73139 55.06898      121.2  1695.079       75.16100 1575.137       98.40654 109.9665 2.446367 105.7982 3.333322 4.168274       4.134700 0.14 
1 1 1 19  3  10 o 72.31702 1.666078  731.9797       33.66252 59.43842      -129.0 714.1830       46.45038 751.6646       48.85238 71.32871 2.333991 73.16952 2.392926 -1.840805      3.342695 0.12 
1 1 1 19  3  11 o 64.50735 2.043972  583.8516       36.79142 43.16058      127.6  573.1407       42.59639 615.3118       73.00331 63.86065 2.391644 65.82755 3.988101 -1.966900      4.650259 0.08 
1 1 1 19  3  12 o 45.74602 1.919432  293.8618       24.47771 66.12269      -13.8  283.8288       33.45180 305.4250       35.91245 44.84540 2.682128 46.50953 2.776345 -1.664131      3.860298 0.09 
1 1 1 19  3  13 o 54.83810 2.191099  422.9753       33.50272 30.59021      142.4  415.9370       61.59209 425.9328       39.92598 53.91648 4.119974 54.95212 2.607962 -1.035645      4.876028 0.05 
1 1 1 19  3  14 o 11.76223 4.185584  17.20673       17.30341 30.78296      68.0   29.59219       23.16531 1.574616       26.02502 14.64014 4.856090 11.21735 4.764691 3.422786       6.803227 0.01 
1 1 1 19  3  15 o 60.33273 1.718104  511.3263       28.93149 30.44077      -68.1  493.4781       39.78412 531.3594       42.14880 59.10982 2.414093 61.32607 2.464989 -2.216248      3.450220 0.06 
1 1 1 19  3  16 o 42.91937 2.129539  260.2101       25.45606 20.65430      -76.1  232.0310       39.01133 281.1060       33.59370 40.13517 3.514429 44.46202 2.717296 -4.326851      4.442399 0.03 
1 1 1 19  3  17 o 12.57252 3.718259  23.15216       13.97428 4.822697      70.0   32.29568       19.28646 13.04641       20.27589 14.75733 4.369153 11.45758 4.439982 3.299749       6.229201 0.00 
1 1 1 19  3  18 o 21.80498 2.803844  68.80801       16.68639 25.27263      -121.7 79.34744       21.07165 51.08501       27.32490 23.28530 3.333985 18.22751 5.143077 5.057781       6.129168 0.02 
1 1 1 19  3  19 o 38.17605 1.940906  206.3424       20.63379 28.48062      131.5  233.7497       34.21347 190.6756       25.86746 40.25091 3.065415 36.51603 2.551530 3.734875       3.988368 0.03 
1 1 1 19  3  20 o 27.59391 2.728985  109.9056       20.76379 18.51717      55.9   109.0832       28.20653 110.8783       30.67775 27.07840 3.835568 27.15646 4.176959 -0.7806206E-01 5.670852 0.02 
1 1 1 19  4  0  o 48.12518 1.459657  324.0554       19.60341 10.26782      9.2    330.0909       27.80325 318.0887       27.64425 48.53405 2.055049 47.63992 2.081962 0.8941307      2.925370 0.01 
1 1 1 19  4  1  o 80.58078 1.731586  907.9501       38.98400 21.10708      26.7   931.5432       47.60984 859.9469       67.91083 81.57639 2.090641 78.27658 3.111447 3.299805       3.748584 0.05 
1 1 1 19  4  2  o 131.1526 2.594185  2408.212       95.05801 118.1855      142.9  2406.247       136.4260 2410.067       132.5236 130.8918 3.734376 131.0162 3.623888 -0.1243744     5.203664 0.37 
1 1 1 19  4  3  o 136.7856 1.829822  2616.712       69.92941 47.55348      51.2   2661.378       100.1317 2574.186       97.70321 137.8682 2.599542 135.5934 2.579048 2.274796       3.661845 0.16 
1 1 1 19  4  4  o 125.8254 1.768700  2214.136       62.17750 62.65023      -104.5 2248.138       88.49051 2180.979       87.38445 126.7170 2.499487 124.8092 2.505975 1.907806       3.539399 0.19 
1 1 1 19  4  5  o 53.65995 1.616633  402.9950       24.20901 53.30701      -170.8 433.2357       33.76221 370.9924       34.73180 55.59747 2.177739 51.42040 2.424408 4.177067       3.258881 0.07 
1 1 1 19  4  6  f 78.95444 1.594287  871.7122       35.16850 96.94035      28.0   891.5146       49.67131 851.8066       49.80047 79.77661 2.230724 77.97265 2.288498 1.803963       3.195833 0.18 
1 1 1 19  4  7  o 31.98458 2.105688  143.8074       18.71212 39.09896      -136.0 156.1740       25.07324 128.2608       28.11268 33.27139 2.721042 30.03374 3.410612 3.237648       4.363066 0.03 
1 1 1 19  4  8  o 169.3629 2.941103  4024.523       139.1679 65.48206      -4.4   4016.141       194.4320 4033.329       199.2841 168.8320 4.121945 169.1593 4.216634 -0.3273621     5.896646 0.26 
1 1 1 19  4  9  o 106.2095 1.731255  1578.660       51.37305 55.73562      123.6  1612.738       72.76791 1544.798       72.53757 107.2566 2.428314 104.9661 2.473449 2.290482       3.466217 0.15 
1 1 1 19  4  10 o 27.12679 2.570861  104.2014       19.25190 3.919721      177.8  78.80792       25.69840 136.6812       29.06375 23.27914 4.100950 30.96608 3.416047 -7.686941      5.337337 0.00 
1 1 1 19  4  11 o 42.18325 1.926168  249.8708       22.64110 40.81436      -112.2 266.8987       31.71213 232.1665       32.33569 43.50657 2.621069 40.52614 2.874510 2.980434       3.890092 0.05 
1 1 1 19  4  12 o 54.88686 2.823492  425.1881       43.15227 66.88575      49.9   436.9439       62.68677 414.6002       59.49158 55.33820 4.083285 53.92665 3.976553 1.411552       5.699666 0.11 
1 1 1 19  4  13 o 74.45504 1.704911  776.9752       35.46555 21.75756      -165.7 775.6521       49.67624 778.3506       50.64964 74.23370 2.398320 74.35269 2.441508 -0.1189957     3.422412 0.05 
1 1 1 19  4  14 o 19.25481 3.437717  54.14846       17.81495 37.91411      -161.9 65.17488       24.27371 41.27520       26.22790 20.97490 4.287039 16.81429 5.122044 4.160616       6.679375 0.02 
1 1 1 19  4  15 o 39.98870 1.978916  225.3893       22.04064 40.33746      -41.5  232.5849       29.70814 216.5796       32.87175 40.48496 2.640875 38.96047 3.044014 1.524490       4.029918 0.05 
1 1 1 19  4  16 o 32.18119 2.163783  146.6591       19.34172 1.954404      179.2  153.0209       26.51258 139.4211       28.27947 32.69341 2.933717 31.09202 3.306085 1.601393       4.420056 0.00 
1 1 1 19  4  17 o 33.35916 2.471560  158.4462       22.87184 65.54131      103.0  180.1439       31.15125 133.0693       33.68893 35.37005 3.186437 30.04125 4.122430 5.328796       5.210356 0.07 
1 1 1 19  4  18 o 20.74736 2.550186  62.03842       14.47181 39.69873      -60.0  73.78251       20.39354 50.12539       20.53970 22.42349 3.358432 18.19722 4.134319 4.226273       5.326505 0.03 
1 1 1 19  4  19 o 17.58684 3.010880  45.51205       14.26254 28.90842      52.6   23.96699       22.64098 59.68663       18.36439 13.39970 4.785699 20.08126 3.394038 -6.681558      5.867062 0.02 
1 1 1 19  4  20 o 10.85943 4.123676  13.20969       17.25016 19.96975      131.3  0.000000       0.000000 13.20969       17.25016 ?        ?        10.85943 4.123676 ?              ?        0.01 
1 1 1 19  4  21 o 7.316947 3.389286  -12.55629      16.44071 32.44025      -76.0  -24.32983      20.83477 6.873083       26.76483 7.563344 3.598901 11.63177 4.880416 -4.068425      6.063872 0.01 
1 1 1 19  5  0  o 159.5209 1.978622  3559.406       88.18427 48.92019      65.9   3594.765       125.9355 3525.388       123.5223 160.2055 2.813583 158.6560 2.786623 1.549530       3.959990 0.21 
1 1 1 19  5  1  o 124.7462 2.526694  2178.496       88.06245 19.97211      85.8   2163.713       126.5900 2192.359       122.5848 124.1257 3.654262 124.9701 3.514402 -0.8443146     5.069975 0.07 
1 1 1 19  5  2  o 188.1522 2.606732  4956.875       137.0303 74.86823      -36.5  5060.758       245.9628 4910.120       165.0105 189.6366 4.642334 187.1617 3.155613 2.474899       5.613302 0.35 
1 1 1 19  5  3  o 176.4623 2.487415  4359.525       122.6340 59.85281      -119.3 4371.589       149.8547 4335.064       213.3820 176.6112 3.036976 175.5703 4.350067 1.040878       5.305309 0.25 
1 1 1 19  5  4  o 87.38465 1.840287  1068.077       44.92950 60.53305      60.7   1062.629       53.51344 1081.093       82.71017 87.11012 2.200550 87.71911 3.381177 -0.6089859     4.034201 0.13 
1 1 1 19  5  5  o 33.87836 1.921783  161.0765       18.11560 52.09848      -110.9 161.0137       23.99241 161.1598       27.62953 33.81148 2.558791 33.78070 2.957276 0.3078461E-01  3.910612 0.04 
1 1 1 19  5  6  o 56.68287 1.638971  449.7141       25.92851 24.62458      28.1   434.4051       34.93836 468.4814       38.68395 55.65988 2.251369 57.79077 2.401091 -2.130890      3.291489 0.03 
1 1 1 19  5  7  o 52.73450 1.840809  389.5656       27.07996 85.16792      -176.2 408.2071       33.69983 355.5899       45.49581 53.94759 2.240739 50.22460 3.259844 3.722988       3.955691 0.11 
1 1 1 19  5  8  o 65.72418 1.636474  604.3015       30.05004 45.45246      -54.3  623.9546       41.46837 582.5694       43.60656 66.70671 2.228161 64.43105 2.426737 2.275665       3.294503 0.07 
1 1 1 19  5  9  o 52.84975 1.877821  391.5481       27.68325 66.73653      38.8   384.9995       41.46856 396.8126       37.18142 52.28615 2.849483 53.13161 2.511849 -0.8454628     3.798544 0.10 
1 1 1 19  5  10 o 55.86767 1.720588  437.4144       26.82442 49.59547      -177.5 432.5349       36.75267 442.9768       39.24032 55.47423 2.376810 56.12165 2.508943 -0.6474152     3.456012 0.08 
1 1 1 19  5  11 o 20.69813 4.127814  62.82091       23.03292 34.39140      15.4   -10.29339      45.62585 87.82620       26.68246 13.82699 6.087089 24.59344 4.022158 -10.76645      7.295917 0.02 
1 1 1 19  5  12 o 29.84156 2.351264  125.8627       19.44524 49.74374      -160.8 128.5703       26.13276 122.5038       29.10641 30.02414 3.162784 29.19921 3.647164 0.8249264      4.827526 0.05 
1 1 1 19  5  13 o 64.17577 1.988930  578.6051       35.61861 30.49024      50.6   572.6687       41.61148 594.8778       68.89369 63.77640 2.339262 64.58327 3.835385 -0.8068657     4.492474 0.06 
1 1 1 19  5  14 o 62.97431 1.729732  556.8086       30.40475 86.41514      -87.3  568.2524       41.51964 543.5751       44.64826 63.48514 2.344863 62.02859 2.581977 1.456543       3.487834 0.17 
1 1 1 19  5  15 o 53.05540 1.745422  395.7472       25.83744 34.79515      155.1  418.5339       35.80725 370.9960       37.31892 54.42097 2.360631 51.16217 2.619493 3.258797       3.526233 0.06 
1 1 1 19  5  16 o 31.61817 2.385221  142.0574       20.91519 23.12543      68.3   133.0541       25.33314 161.3331       37.06742 30.43777 3.018693 33.19762 4.082313 -2.759842      5.077183 0.02 
1 1 1 19  5  17 o 8.449095 3.442240  4.293445       12.79049 16.49648      81.8   1.148683       17.09336 8.294439       19.28046 9.081959 3.859711 10.55556 4.253092 -1.473599      5.743359 0.00 
1 1 1 19  5  18 o 22.75607 2.332865  74.16051       14.62219 7.884181      -6.1   86.50275       20.25516 60.72857       21.13041 24.40172 3.036519 20.12388 3.899086 4.277842       4.941995 0.01 
1 1 1 19  5  19 o 23.71936 3.113503  82.16729       20.13534 24.21281      -36.0  0.000000       0.000000 82.16729       20.13534 ?        ?        23.71936 3.113503 ?              ?        0.02 
1 1 1 19  5  20 o 17.54873 3.204234  45.75018       15.13145 16.30740      -121.2 87.75163       25.44034 22.75751       18.82286 24.19562 3.895595 12.75311 4.377287 11.44251       5.859719 0.01 
1 1 1 19  5  21 o 24.65941 2.967545  88.77219       20.03475 10.61124      141.5  91.43739       26.81200 85.40268       30.14717 24.60379 4.040605 23.43534 4.766783 1.168449       6.248897 0.01 
1 1 1 19  6  0  o 111.3680 2.290252  1735.736       71.26141 17.59993      138.4  0.000000       0.000000 1735.736       71.26141 ?        ?        111.3680 2.290252 ?              ?        0.05 
1 1 1 19  6  1  o 154.5727 2.276940  3343.733       98.33205 60.23544      -135.5 3254.163       170.9045 3388.058       120.2253 152.1445 4.024092 155.5269 2.766811 -3.382401      4.883498 0.25 
1 1 1 19  6  2  o 120.7893 1.720979  2040.316       58.07841 81.77298      46.6   2069.507       83.16444 2012.527       81.14341 121.5844 2.448212 119.9016 2.422241 1.682770       3.443980 0.25 
1 1 1 19  6  3  o 22.47108 2.354363  71.45507       14.56198 28.36118      153.0  66.73959       18.57108 78.98270       23.46406 21.58975 3.173398 23.43637 3.706585 -1.846624      4.879470 0.02 
1 1 1 19  6  4  o 91.80811 1.841296  1179.012       47.22972 127.1720      -85.4  1168.661       56.20404 1203.887       87.12668 91.37823 2.201476 92.56653 3.374534 -1.188293      4.029140 0.27 
1 1 1 19  6  5  o 51.52868 1.892244  371.9548       27.19561 67.70291      98.1   352.5977       30.74704 441.5273       58.29102 50.14291 2.200095 55.93708 3.751538 -5.794178      4.349075 0.08 
1 1 1 19  6  6  o 64.75387 1.609432  586.4283       29.11717 33.50389      87.4   579.7850       39.41954 594.4048       43.19471 64.31670 2.196924 65.10511 2.378676 -0.7884140     3.237989 0.06 
1 1 1 19  6  7  o 29.32815 2.267679  121.1780       18.43711 17.92950      -85.8  110.9641       23.65480 136.9870       29.42887 27.95144 3.080035 31.03521 3.452334 -3.083763      4.626578 0.01 
1 1 1 19  6  8  o 127.7700 1.834768  2284.987       65.49692 59.18687      -95.6  2337.305       93.31480 2234.185       91.95348 129.1005 2.587091 126.2166 2.607599 2.883888       3.673229 0.19 
1 1 1 19  6  9  o 52.25347 1.712378  382.6057       24.96540 13.85835      -16.5  373.7603       33.67727 393.3970       37.19744 51.57550 2.343249 52.89152 2.524479 -1.316021      3.444388 0.02 
1 1 1 19  6  10 o 44.71850 2.713590  282.0385       33.74376 12.66086      35.0   0.000000       0.000000 282.0385       33.74376 ?        ?        44.71850 2.713590 ?              ?        0.02 
1 1 1 19  6  11 o 39.43912 1.989955  218.6395       21.85625 66.73353      143.6  226.2978       29.42644 209.2161       32.64185 40.03223 2.645813 38.41233 3.066994 1.619900       4.050528 0.08 
1 1 1 19  6  13 o 72.56882 1.694421  738.3590       34.35439 43.13501      101.8  743.5137       47.06559 732.4807       50.26050 72.66943 2.321124 72.08279 2.499436 0.5866318      3.410982 0.10 
1 1 1 19  6  14 o 29.25636 2.335895  121.3158       18.93499 30.89850      141.6  121.3829       25.24623 121.2295       28.62763 29.09350 3.156430 28.95947 3.616849 0.1340370      4.800484 0.03 
1 1 1 19  6  15 o 55.21624 1.941442  429.4169       29.90376 15.22366      -89.9  470.7374       36.75613 348.5239       51.42840 57.72581 2.283530 49.16796 3.772596 8.557846       4.409874 0.03 
1 1 1 19  6  16 o 28.32146 2.228425  113.9154       17.49098 8.065850      91.7   108.5786       23.06185 121.1424       26.83714 27.44662 3.059374 28.91341 3.386282 -1.466797      4.563625 0.01 
1 1 1 19  6  17 o 27.18593 2.082439  104.9567       15.69671 45.29899      -25.8  95.02187       20.83859 117.9868       23.86490 25.64136 2.963281 28.58489 3.034524 -2.943535      4.241388 0.04 
1 1 1 19  6  18 o 30.11730 2.820649  130.6746       23.45813 13.30707      -173.9 0.000000       0.000000 130.6746       23.45813 ?        ?        30.11730 2.820649 ?              ?        0.01 
1 1 1 19  6  19 o 42.12216 1.835797  250.9780       21.55271 41.89919      -121.6 271.7531       36.37581 239.7392       26.75462 43.38413 3.019887 41.00529 2.345108 2.378838       3.823513 0.06 
1 1 1 19  6  20 o 15.15945 4.040833  35.09161       17.42480 31.45127      67.3   39.56940       22.73930 28.72219       27.12033 16.03320 4.743465 14.48329 5.229728 1.549904       7.060490 0.01 
1 1 1 19  6  21 o 15.80257 4.135064  38.40569       18.46423 15.05924      91.7   43.59891       23.99166 30.86108       28.91750 16.72221 4.851928 14.89437 5.397199 1.827838       7.257476 0.01 
1 1 1 19  7  0  o 84.78709 1.731670  1005.338       41.02096 76.42302      -81.7  1028.338       50.62196 961.3530       70.00629 85.72865 2.113499 82.76373 3.032642 2.964928       3.696458 0.18 
1 1 1 19  7  1  o 115.6369 2.365370  1871.843       76.41983 60.21117      -132.1 0.000000       0.000000 1871.843       76.41983 ?        ?        115.6369 2.365370 ?              ?        0.19 
1 1 1 19  7  2  o 163.5049 2.035639  3740.478       92.99131 31.64395      23.9   3752.649       131.9102 3728.453       131.1126 163.6408 2.885201 163.1138 2.877019 0.5269470      4.074509 0.14 
1 1 1 19  7  3  o 111.3933 1.667583  1735.318       51.89877 51.89915      -158.1 1731.970       73.00287 1738.740       73.79545 111.2252 2.349232 111.4402 2.370156 -0.2149734     3.337144 0.15 
1 1 1 19  7  4  o 79.96964 1.753265  894.4876       39.17270 56.33235      11.9   898.9374       48.28453 885.9191       67.00247 80.11352 2.159173 79.43073 3.024724 0.6827850      3.716313 0.11 
1 1 1 19  7  5  o 87.18698 1.597968  1063.082       38.92517 37.80879      124.4  1050.484       53.94187 1076.768       56.22615 86.59468 2.231444 87.66463 2.297617 -1.069946      3.202872 0.08 
1 1 1 19  7  6  o 42.73328 2.055554  256.2040       24.46980 12.70197      -99.6  253.7335       27.95298 264.3052       50.61865 42.49669 2.363614 43.10678 4.258526 -0.6100883     4.870494 0.01 
1 1 1 19  7  7  o 39.36952 1.912125  217.4559       20.96942 19.41134      137.5  209.9183       26.79721 229.3623       33.67922 38.61998 2.496896 40.31107 3.012161 -1.691090      3.912493 0.02 
1 1 1 19  7  8  o 42.79131 2.450430  257.5944       29.17354 33.11258      -94.3  229.3574       56.80824 267.7087       33.99929 39.85605 5.227487 43.57935 2.807338 -3.723301      5.933613 0.04 
1 1 1 19  7  9  o 73.83616 1.657096  763.1602       34.18437 19.02966      112.8  772.9446       47.34714 752.5060       49.40659 74.20406 2.286513 73.19418 2.419328 1.009880       3.328857 0.04 
1 1 1 19  7  10 o 57.01581 1.698890  455.6606       27.03254 28.37228      130.7  450.9611       36.67616 461.2503       39.99920 56.63755 2.322689 57.25157 2.506727 -0.6140137     3.417391 0.05 
1 1 1 19  7  11 o 63.11376 1.679094  558.4105       29.58176 50.91107      -70.2  566.7507       40.03056 548.3764       43.90757 63.49378 2.260180 62.40599 2.523474 1.087788       3.387674 0.10 
1 1 1 19  7  12 o 13.93860 4.201450  27.96189       17.71195 32.00694      -12.7  32.80899       24.22504 22.39478       25.96202 15.30608 4.959743 13.85422 5.099227 1.451858       7.113450 0.01 
1 1 1 19  7  13 o 22.59207 2.783458  73.11128       17.19814 21.34872      61.1   60.11358       22.02174 93.43262       27.53560 20.17771 4.047266 25.28830 4.032645 -5.110584      5.713369 0.02 
1 1 1 19  7  14 o 54.58681 1.737601  418.7369       26.46641 48.87088      -177.9 406.3553       35.05690 435.1470       40.35892 53.64199 2.344813 55.44193 2.612847 -1.799934      3.510715 0.10 
1 1 1 19  7  17 o 15.11053 4.148786  34.42202       18.04637 26.76151      -23.9  19.13539       32.37885 41.31048       21.73536 14.00633 5.555651 16.48352 4.563857 -2.477190      7.189857 0.01 
1 1 1 19  7  18 o 49.83243 1.759369  350.5617       24.45670 17.60210      -140.0 407.5342       40.84481 318.7191       30.53575 53.34122 2.749994 47.33012 2.316227 6.011105       3.595465 0.03 
1 1 1 19  7  19 o 16.34900 3.172845  39.78570       13.96992 21.55338      164.2  15.14599       22.87044 54.45077       17.64407 12.04940 4.702485 19.11374 3.430050 -7.064342      5.820533 0.01 
1 1 1 19  7  20 o 37.25909 2.314099  198.3290       23.97045 13.15352      33.9   226.1109       32.93651 167.0432       34.95184 39.49963 3.007115 33.55307 3.794973 5.946552       4.841959 0.02 
1 1 1 19  7  21 o 22.48264 4.260313  77.42005       25.78156 30.27909      24.1   77.42005       25.78156 0.000000       0.000000 22.48264 4.260313 ?        ?        ?              ?        0.02 
1 1 1 19  8  0  o 65.37870 2.286544  599.0434       41.70206 48.13055      141.0  531.4751       62.36234 653.6971       56.08680 61.41605 3.650849 68.22879 2.949233 -6.812744      4.693258 0.09 
1 1 1 19  8  1  o 75.87111 1.817568  805.1941       38.52814 47.34658      -157.6 776.4921       73.09438 816.2365       45.33775 74.28960 3.531755 76.34167 2.127704 -2.052071      4.123156 0.10 
1 1 1 19  8  2  o 95.37872 1.764247  1272.433       47.01340 74.33255      3.0    1319.617       77.97802 1245.488       58.92788 96.98621 2.880932 94.32717 2.236007 2.659035       3.646848 0.19 
1 1 1 19  8  3  o 12.12174 3.770785  20.50723       14.12450 57.11715      92.5   15.15133       16.26960 36.89579       28.45978 11.30028 4.054382 16.46003 5.378801 -5.159746      6.735690 0.02 
1 1 1 19  8  4  o 46.07532 1.666830  297.3076       21.42171 63.49909      125.5  333.1292       29.63069 258.0838       31.00583 48.73452 2.181709 42.84119 2.602705 5.893330       3.396163 0.08 
1 1 1 19  8  5  o 83.40867 1.599712  973.0380       37.27896 7.793003      -173.4 974.2911       51.69740 971.6806       53.80668 83.38615 2.221011 83.26335 2.315225 0.1228027      3.208296 0.02 
1 1 1 19  8  6  o 73.48746 1.603575  755.4183       32.92406 74.73917      -58.7  747.7712       44.88663 764.3240       48.43937 73.03846 2.202170 73.82561 2.351445 -0.7871552     3.221622 0.14 
1 1 1 19  8  7  o 50.46574 2.939547  358.7934       41.26707 28.37894      92.6   318.5413       60.51445 393.7843       56.42123 47.23114 4.645920 52.72341 3.856945 -5.492275      6.038261 0.04 
1 1 1 19  8  8  o 63.27688 1.914917  561.2704       33.81472 60.12939      141.0  561.7563       39.46928 559.9299       65.56329 63.26461 2.236512 62.89554 3.748039 0.3690720      4.364606 0.11 
1 1 1 19  8  9  o 68.72767 1.638595  661.3075       31.46400 9.565088      39.3   669.2402       43.07635 652.2348       46.06776 69.03726 2.236237 68.12283 2.424301 0.9144287      3.298180 0.02 
1 1 1 19  8  11 o 104.9305 1.730212  1543.038       50.72382 37.24854      -28.4  1526.915       70.13855 1560.716       73.44421 104.2245 2.408663 105.3480 2.495288 -1.123428      3.468158 0.13 
1 1 1 19  8  12 o 80.89841 1.694383  917.5081       38.29679 22.57039      -171.3 946.6779       52.44146 884.1751       56.05902 82.02225 2.290645 79.20088 2.536677 2.821365       3.417862 0.06 
1 1 1 19  8  13 o 20.33702 3.332207  60.18501       18.27834 34.71925      72.1   121.7447       25.22099 -7.917382      26.52743 29.14456 3.147229 10.36858 4.599342 18.77598       5.573060 0.02 
1 1 1 19  8  14 o 12.42889 3.949631  21.89350       15.41614 45.97299      32.1   -4.173764      19.15826 69.77570       25.96542 8.999058 3.953640 21.60350 4.450092 -12.60445      5.952696 0.02 
1 1 1 19  8  15 o 15.98297 3.605648  38.05110       15.71653 33.34315      -173.6 20.62188       20.11698 65.35378       25.17830 12.66731 4.512493 20.82950 4.460931 -8.162188      6.345273 0.02 
1 1 1 19  8  16 o 39.46223 2.244490  220.8706       24.64425 7.496387      161.1  232.0310       46.03474 216.3872       29.17735 39.72012 4.212383 38.92785 2.699435 0.7922707      5.003111 0.01 
1 1 1 19  8  17 o 26.20946 2.803785  99.10880       20.21257 43.58225      -67.7  99.28635       24.52210 98.73252       35.69783 26.02340 3.458266 25.24356 5.233475 0.7798424      6.272867 0.04 
1 1 1 19  8  18 o 14.93904 3.523061  33.61590       14.46411 9.252622      67.4   34.96698       22.34079 32.64087       18.97867 15.23730 4.742741 14.69628 4.329767 0.5410204      6.421875 0.00 
1 1 1 19  8  19 o 31.15196 2.407711  139.0749       20.79309 36.18334      97.8   122.1457       27.65163 161.1040       31.54284 28.77291 3.512468 33.11837 3.459937 -4.345459      4.930376 0.04 
1 1 1 19  8  21 o 14.26690 4.222931  31.03427       18.01891 21.42936      -153.5 1.953643       23.43758 73.06589       28.17727 10.44804 4.481963 21.57698 4.798180 -11.12894      6.565860 0.01 
1 1 1 19  9  0  o 67.02763 1.803793  628.9141       33.74865 65.96670      -173.1 609.0097       65.35194 636.1527       39.41038 65.75684 3.570582 67.38817 2.095774 -1.631325      4.140208 0.13 
1 1 1 19  9  1  o 132.3842 1.794093  2451.601       66.35783 35.52767      90.7   2497.720       95.24431 2408.098       92.50398 133.5298 2.552996 131.1162 2.525185 2.413574       3.590870 0.13 
1 1 1 19  9  2  o 129.9917 2.061100  2364.948       74.85583 30.43045      31.3   2388.970       92.83855 2320.310       126.5514 130.5866 2.544597 128.4807 3.528822 2.105850       4.350582 0.11 
1 1 1 19  9  3  o 70.71741 1.527583  699.3338       30.18157 24.03095      117.7  686.1891       41.93539 713.4597       43.47247 69.98148 2.147340 71.35629 2.183144 -1.374809      3.062219 0.05 
1 1 1 19  9  4  o 83.69273 1.744719  979.9144       40.79660 15.15785      -104.4 966.7003       64.00352 988.9573       52.94661 82.98999 2.764228 84.00673 2.257913 -1.016739      3.569191 0.03 
1 1 1 19  9  5  o 55.24044 1.627385  427.2324       25.08907 23.92885      -77.0  425.0247       34.20068 429.8048       36.91747 55.04368 2.228513 55.33519 2.393581 -0.2915039     3.270397 0.04 
1 1 1 19  9  6  o 95.69446 1.994971  1282.185       53.33769 63.30956      21.2   1242.655       97.59010 1299.024       63.69229 93.86782 3.728577 96.27567 2.367879 -2.407852      4.416915 0.16 
1 1 1 19  9  7  o 17.93222 3.157734  46.53016       15.24289 47.50994      104.5  53.59899       18.81598 33.03410       25.99900 19.19350 3.642021 15.58305 5.143602 3.610455       6.302457 0.02 
1 1 1 19  9  8  o 65.72838 1.902221  605.7319       34.89535 54.06515      -118.1 620.0861       41.02036 568.1417       66.38164 66.46062 2.212228 63.31207 3.769828 3.148544       4.370990 0.11 
1 1 1 19  9  9  o 61.19054 1.933142  525.3375       33.00758 23.33981      -52.8  529.8503       38.55430 512.9508       63.87452 61.40580 2.251066 60.08477 3.824838 1.321033       4.438095 0.05 
1 1 1 19  9  10 o 110.7627 1.751147  1719.229       54.19099 11.46230      -70.5  1779.558       76.72319 1659.169       76.55235 112.5230 2.440476 108.6277 2.522361 3.895332       3.509734 0.04 
1 1 1 19  9  11 o 70.32468 1.845307  694.1069       36.22530 28.29938      138.4  711.0143       44.26232 659.8083       63.04256 71.10047 2.230944 68.20804 3.318123 2.892433       3.998381 0.07 
1 1 1 19  9  12 o 45.73141 1.814351  293.9251       23.13577 34.69889      153.6  300.4821       30.71945 285.3318       35.16764 46.13789 2.391275 44.86507 2.819851 1.272816       3.697263 0.05 
1 1 1 19  9  13 o 45.56491 1.800909  292.0091       22.88109 70.72146      -15.7  296.8744       30.41406 285.6645       34.73157 45.82761 2.383590 44.85506 2.785159 0.9725418      3.665871 0.11 
1 1 1 19  9  14 o 25.28450 2.683097  91.53773       18.66505 41.99413      164.2  85.65094       25.69858 98.11034       27.15427 24.10975 3.951893 25.86301 3.877277 -1.753269      5.536311 0.04 
1 1 1 19  9  15 o 24.00289 3.454193  84.18689       22.49826 20.45543      85.5   46.59717       40.50933 100.9531       27.05439 18.16093 6.409853 26.21256 3.805273 -8.051634      7.454282 0.02 
1 1 1 19  9  16 f 10.43992 3.660280  14.17632       13.19383 24.26970      26.4   7.331225       16.60510 25.89840       21.72972 9.837500 3.952853 13.68372 4.702930 -3.846218      6.143501 0.01 
1 1 1 19  9  17 o 29.08925 2.267551  120.7212       18.28345 41.99707      -97.5  125.1821       26.90140 116.8917       24.92498 29.27588 3.349128 28.33037 3.205226 0.9455051      4.635745 0.04 
1 1 1 19  9  18 o 33.44447 2.465828  160.1918       22.87880 44.46636      110.0  215.0345       31.47494 98.75162       33.31438 38.58508 2.941854 25.26089 4.897143 13.32419       5.712838 0.06 
1 1 1 19  9  19 o 13.15402 4.714315  23.45136       21.99051 11.25324      48.1   23.45136       21.99051 0.000000       0.000000 13.15402 4.714315 ?        ?        ?              ?        0.00 
1 1 1 19  9  20 o 19.49058 3.660263  57.37259       19.20013 48.23465      -117.1 56.03119       25.11651 59.25861       29.78187 18.86326 4.765028 19.22127 5.349975 -0.3580074     7.164337 0.03 
1 1 1 19  10 0  o 139.9845 2.134157  2743.096       83.46745 21.10435      169.8  2722.628       102.0862 2784.372       144.9687 139.3879 2.621387 140.6965 3.691096 -1.308655      4.527235 0.09 
1 1 1 19  10 1  o 53.44230 1.535498  399.7452       22.90313 94.63116      56.4   393.5543       31.77598 406.4388       33.04086 52.97740 2.151304 53.83430 2.201398 -0.8568993     3.078029 0.15 
1 1 1 19  10 2  o 81.46877 1.535057  928.1987       34.94028 83.37955      -66.4  919.4655       49.01950 937.2180       49.81618 81.01156 2.167711 81.78887 2.181994 -0.7773132     3.075723 0.19 
1 1 1 19  10 3  o 101.0508 1.633504  1428.336       46.11802 20.17288      119.7  1439.396       65.25443 1417.300       65.18708 101.3755 2.303914 100.5926 2.319448 0.7828903      3.269229 0.06 
1 1 1 19  10 4  o 70.65425 1.572092  698.2740       31.03323 7.243638      -7.0   721.0900       43.67804 675.0149       44.10023 71.72289 2.182227 69.38061 2.278144 2.342285       3.154688 0.02 
1 1 1 19  10 5  o 97.28934 2.334060  1326.412       63.44363 73.09313      9.7    0.000000       0.000000 1326.412       63.44363 ?        ?        97.28934 2.334060 ?              ?        0.20 
1 1 1 19  10 6  o 53.77006 1.650087  404.9883       24.75961 74.61573      -154.5 399.0564       33.16068 412.4615       37.22070 53.31430 2.231156 54.17448 2.465579 -0.8601723     3.325227 0.12 
1 1 1 19  10 7  o 100.4786 1.674737  1413.346       47.01444 35.16285      140.9  1434.128       65.79927 1391.671       67.19977 101.1147 2.329141 99.59148 2.415098 1.523262       3.355234 0.11 
1 1 1 19  10 8  o 78.49107 1.632765  862.6628       35.80591 30.36968      -38.2  857.6520       48.76173 868.5261       52.74718 78.15115 2.235524 78.61356 2.404373 -0.4624023     3.283074 0.08 
1 1 1 19  10 9  o 38.56901 1.884849  209.0367       20.24924 16.89241      -83.4  228.3768       26.05773 179.5541       32.17289 40.25796 2.326634 35.51479 3.279446 4.743172       4.020945 0.02 
1 1 1 19  10 10 o 28.91631 2.839657  118.9651       22.64582 61.19067      71.0   118.9651       22.64582 0.000000       0.000000 28.91631 2.839657 ?        ?        ?              ?        0.06 
1 1 1 19  10 11 o 93.99546 1.940721  1240.245       50.96602 12.86391      109.9  1287.785       62.16483 1142.776       89.01208 95.67883 2.325509 89.64594 3.561004 6.032898       4.253087 0.04 
1 1 1 19  10 13 o 52.76162 1.743751  391.4399       25.66944 39.26007      -87.2  450.7256       35.25782 324.5708       37.44497 56.50375 2.237830 47.78058 2.817495 8.723167       3.598078 0.08 
1 1 1 19  10 14 o 14.83316 4.632398  32.17738       21.29428 29.42486      -99.9  70.20131       38.85853 15.85823       25.45697 21.26138 6.176592 12.70612 4.960557 8.555258       7.921958 0.02 
1 1 1 19  10 15 o 11.70901 3.709360  19.60254       13.60660 58.33949      71.1   20.11467       16.91320 18.66299       22.90837 12.15296 4.149929 12.68493 4.766461 -0.5319757     6.319894 0.02 
1 1 1 19  10 16 o 45.65319 1.708498  293.9562       21.75352 25.86674      -93.8  331.6044       29.63540 249.9712       32.03250 48.34383 2.199878 41.76870 2.760392 6.575130       3.529763 0.05 
1 1 1 19  10 17 o 27.27310 2.276412  106.3398       17.18782 36.26741      179.7  142.9234       26.22700 78.79995       22.75547 31.39235 3.027818 23.01088 3.662104 8.381470       4.751704 0.04 
1 1 1 19  10 18 o 10.30899 3.928541  11.70763       15.69067 12.11517      -84.0  29.08504       19.74029 -18.10987      25.85810 13.98163 4.472291 9.183878 4.252845 4.797756       6.171554 0.00 
1 1 1 19  10 19 f 15.75255 3.961083  38.07609       17.41300 11.00309      105.6  59.06764       22.11177 3.804162       28.25339 19.60673 4.165199 11.53002 4.932975 8.076717       6.456247 0.01 
1 1 1 19  10 20 o 18.50647 3.786771  52.18891       18.91919 20.64573      -108.3 69.70478       24.56289 26.64059       29.66502 21.24758 4.285744 14.31607 5.414217 6.931508       6.905169 0.01 
1 1 1 19  11 0  o 57.37508 1.738055  460.9735       27.82894 43.28136      64.0   456.3717       34.33121 469.7911       47.52225 57.05037 2.157761 57.79152 2.953006 -0.7411423     3.657345 0.08 
1 1 1 19  11 1  o 76.29344 1.521942  814.0580       32.44115 0.9619032     -12.3  848.9002       46.72483 781.6301       45.07695 77.83492 2.150696 74.68358 2.162600 3.151344       3.049972 0.00 
1 1 1 19  11 2  o 58.42226 1.552107  477.7332       25.31197 59.66960      -81.7  479.5761       35.33196 475.7900       36.27993 58.48100 2.166174 58.24239 2.233686 0.2386093      3.111537 0.10 
1 1 1 19  11 3  o 83.06558 1.914381  965.8389       44.42836 45.96908      67.9   943.7836       84.70503 974.2092       52.18232 81.80011 3.716038 83.36343 2.242496 -1.563316      4.340245 0.12 
1 1 1 19  11 4  o 38.52563 1.835737  208.2225       19.70243 25.98009      -28.2  235.4017       26.62463 175.3223       29.29303 40.91751 2.338708 35.20597 3.006840 5.711548       3.809284 0.03 
1 1 1 19  11 5  o 40.99776 1.782274  235.7353       20.36605 46.36792      -131.6 249.0683       27.28911 218.9730       30.59793 42.08585 2.329918 39.39240 2.798373 2.693447       3.641347 0.06 
1 1 1 19  11 6  o 44.39399 1.836901  276.4809       22.73430 61.71760      -156.0 266.4059       31.77643 287.0454       32.53946 43.47907 2.628129 45.14309 2.590813 -1.664021      3.690443 0.09 
1 1 1 19  11 7  o 55.22699 1.647810  427.4604       25.39705 20.31159      -22.1  435.4266       34.12530 417.5701       38.02384 55.66967 2.198375 54.46737 2.505379 1.202301       3.333133 0.04 
1 1 1 19  11 8  o 27.20036 2.273511  104.5929       17.11967 26.91295      39.5   139.5995       21.96928 50.47009       27.31687 31.41431 2.524328 18.48619 5.115648 12.92812       5.704567 0.03 
1 1 1 19  11 9  o 30.24227 2.294239  129.2359       19.24028 56.23008      38.5   130.0454       21.99251 126.5953       39.72128 30.28441 2.625132 29.31481 5.030918 0.9696026      5.674633 0.06 
1 1 1 19  11 10 o 35.76679 1.923072  180.0490       19.14637 54.44991      -169.1 202.4946       25.12418 148.9572       29.56989 37.86386 2.387109 32.26656 3.327771 5.597298       4.095406 0.07 
1 1 1 19  11 11 f 12.75227 3.988961  23.10635       15.78296 31.37385      70.3   21.30173       17.26955 32.25517       38.88395 12.52726 4.193764 16.59078 6.214958 -4.063526      7.497557 0.01 
1 1 1 19  11 12 o 17.15448 3.555490  43.47332       16.48046 24.04978      99.6   46.37214       18.22627 30.47913       38.58885 17.68011 3.802776 16.27538 6.170568 1.404726       7.248241 0.02 
1 1 1 19  11 13 o 31.33182 2.115015  138.9923       18.40592 76.74625      -124.0 161.2268       23.98486 107.1414       28.70669 33.65356 2.570359 27.02419 3.916044 6.629370       4.684245 0.10 
1 1 1 19  11 15 o 36.55020 1.816835  188.7142       18.49492 13.15748      3.7    206.9065       24.28545 163.5936       28.53758 38.15424 2.288724 33.67274 3.067012 4.481506       3.826855 0.02 
1 1 1 19  11 16 o 32.58556 2.143794  151.0436       19.40886 15.22972      -74.4  138.2637       26.47433 165.8937       28.53826 30.86234 3.112822 33.85546 3.049745 -2.993120      4.357821 0.02 
1 1 1 19  11 17 o 43.74932 2.168446  272.3194       26.42258 38.88195      142.3  303.2635       35.31849 232.9858       39.81942 45.91765 2.765857 39.81255 3.619363 6.105099       4.555190 0.06 
1 1 1 19  11 18 o 11.35488 4.030108  17.19173       16.03229 29.62873      9.6    8.280546       19.11547 38.32808       29.43963 10.38969 4.217298 15.97857 5.474617 -5.588879      6.910647 0.01 
1 1 1 19  11 19 o 18.63507 3.563710  52.43230       17.87834 19.53256      -62.9  65.19784       22.37109 29.86802       29.74255 20.64815 4.022552 14.75829 5.453335 5.889862       6.776414 0.01 
1 1 1 19  11 20 o 9.667746 4.410119  -12.49912      26.39621 34.57717      119.0  0.000000       0.000000 -12.49912      26.39621 ?        ?        9.667746 4.410119 ?              ?        0.01 
1 1 1 19  12 0  o 43.96492 1.628025  270.7743       19.96308 45.13214      -5.1   263.1150       28.48685 278.1655       27.98398 43.26986 2.365391 44.50519 2.257924 -1.235336      3.270061 0.06 
1 1 1 19  12 1  o 32.37312 1.912454  147.2122       17.22056 63.49372      -139.5 134.7979       23.35802 161.9941       25.48828 30.87932 2.735708 33.87587 2.715749 -2.996557      3.854788 0.07 
1 1 1 19  12 2  o 39.51236 2.857725  220.2758       31.33428 43.42591      -160.0 271.7531       53.41286 193.2637       38.69167 43.63448 4.443244 36.84534 3.813649 6.789135       5.855453 0.06 
1 1 1 19  12 3  o 30.56362 2.044182  131.4156       17.35526 31.64499      -12.4  147.2984       23.16269 111.0847       26.20621 32.30202 2.588181 27.89060 3.435591 4.411423       4.301391 0.03 
1 1 1 19  12 4  o 20.65925 2.687334  60.91065       15.14400 43.07286      -179.8 63.36623       19.19093 56.85767       24.65504 20.95485 3.393923 19.64875 4.576666 1.306097       5.697771 0.03 
1 1 1 19  12 5  o 36.97620 1.875457  192.0029       19.31166 18.43237      0.5    204.3504       25.60521 175.7132       29.41001 38.08543 2.418848 35.21609 3.018194 2.869331       3.867857 0.02 
1 1 1 19  12 6  o 43.62630 1.741840  267.0094       21.18818 24.27414      69.4   260.5978       27.71268 276.0311       32.87307 43.02817 2.313742 44.23316 2.672466 -1.204990      3.534894 0.04 
1 1 1 19  12 7  o 92.41877 1.634702  1196.354       42.20945 32.99871      -93.6  1219.594       58.77444 1171.603       60.65638 93.19962 2.257167 91.29118 2.380167 1.908432       3.280243 0.11 
1 1 1 19  12 8  o 84.55863 2.111986  1003.808       49.89532 19.32796      39.0   1017.881       65.71390 984.6516       76.67207 84.95348 2.772345 83.38918 3.297416 1.564301       4.307998 0.06 
1 1 1 19  12 9  o 22.90448 2.409913  74.61057       15.19092 52.35116      137.6  74.91309       18.78042 74.03809       25.83545 22.83783 3.017066 22.41599 4.281300 0.4218349      5.237577 0.05 
1 1 1 19  12 10 o 85.02255 1.638158  1013.663       38.91355 41.86685      -78.6  1075.768       54.47659 948.9589       55.60490 87.41913 2.232277 82.04379 2.428482 5.375343       3.298573 0.13 
1 1 1 19  12 11 o 46.07689 2.300660  299.9140       29.52368 18.87951      59.7   372.2044       59.66453 276.4739       33.97467 50.70096 4.251115 44.12360 2.769939 6.577362       5.073908 0.04 
1 1 1 19  12 12 o 69.13770 1.874362  672.7656       36.17247 16.62581      -125.0 724.1432       43.93801 564.7042       63.72182 71.63148 2.198061 62.67713 3.654740 8.954353       4.264809 0.05 
1 1 1 19  12 13 o 34.06472 2.195671  164.5580       20.78565 8.416963      122.7  199.8541       24.44471 72.41659       39.49564 37.51682 2.343813 21.51695 6.219986 15.99987       6.646931 0.01 
1 1 1 19  12 14 o 20.31418 2.629713  59.59082       14.57527 24.09045      88.9   53.57462       17.86921 71.54990       25.19378 19.01332 3.492514 21.78506 4.292002 -2.771748      5.533438 0.02 
1 1 1 19  12 15 o 53.21460 1.625920  399.0495       24.14521 43.17046      -65.0  426.4455       32.08623 363.2816       36.66247 54.85612 2.097411 50.42490 2.611246 4.431217       3.349290 0.09 
1 1 1 19  12 16 o 23.38159 2.896713  79.61275       18.51863 21.77147      128.4  83.58845       22.15420 70.39228       33.73854 23.77901 3.434018 20.97136 5.637419 2.807655       6.600983 0.02 
1 1 1 19  12 17 o 46.75495 1.832727  309.5959       23.89429 22.23463      98.9   447.6384       40.23168 234.3670       29.69984 55.87145 2.584315 40.36359 2.648250 15.50786       3.700258 0.04 
1 1 1 19  12 18 o 31.90488 2.466154  146.4542       21.81253 14.31074      -118.5 189.7307       29.09584 90.92177       32.95930 36.14350 2.905777 23.94307 5.084311 12.20043       5.856087 0.02 
1 1 1 19  12 19 o 14.34069 5.372243  27.61455       29.05446 10.79646      -14.6  0.000000       0.000000 27.61455       29.05446 ?        ?        14.34069 5.372243 ?              ?        0.01 
1 1 1 19  13 0  o 9.605712 3.605684  9.614328       13.10196 40.05869      -48.6  -6.735315      17.64158 29.72409       19.56532 8.393550 3.735391 14.47960 4.426464 -6.086055      5.791954 0.01 
1 1 1 19  13 1  o 60.25076 1.920718  508.8304       32.29101 6.001644      131.0  497.8640       66.89306 512.1623       36.87151 59.24962 4.065602 60.41767 2.187932 -1.168049      4.616943 0.01 
1 1 1 19  13 2  o 62.93747 1.550663  554.2506       27.26701 53.04129      109.9  545.1601       38.06343 563.8329       39.07938 62.33089 2.189115 63.38798 2.210013 -1.057091      3.110688 0.11 
1 1 1 19  13 3  o 67.71438 1.803487  642.5105       34.08928 13.50816      129.0  671.6835       41.98787 586.0931       58.39016 69.18787 2.174818 64.44361 3.253541 4.744255       3.913484 0.03 
1 1 1 19  13 4  o 43.06128 1.732571  260.0812       20.80181 50.62829      -116.1 246.7300       27.43982 278.1224       31.89721 41.86671 2.355355 44.42607 2.580940 -2.559357      3.494131 0.08 
1 1 1 19  13 5  o 18.63294 2.862211  49.96997       14.42447 52.14341      32.7   36.60093       17.89992 74.73046       24.36018 15.77202 4.043496 22.64365 3.996618 -6.871628      5.685316 0.04 
1 1 1 19  13 6  o 68.89377 1.813687  665.7473       34.87989 50.77027      108.0  729.3275       43.01605 543.6973       59.59895 72.05431 2.139148 61.91217 3.459252 10.14215       4.067232 0.14 
1 1 1 19  13 7  o 121.7827 1.787885  2079.384       60.83255 33.19639      -37.8  2170.290       87.59529 1994.698       84.54613 124.1919 2.524507 119.0561 2.541742 5.135857       3.582400 0.16 
1 1 1 19  13 8  o 35.16248 1.858201  173.9485       18.19024 57.23911      -174.0 192.2500       23.83337 148.4128       28.15251 36.90026 2.323570 32.24233 3.165995 4.657925       3.927150 0.08 
1 1 1 19  13 9  f 40.93682 1.951153  235.8930       22.25176 31.21543      -41.2  299.6351       31.77080 174.5186       31.17514 46.04818 2.478611 34.94553 3.229575 11.10265       4.071076 0.05 
1 1 1 19  13 10 o 49.31251 2.239486  343.1515       30.77382 33.34396      128.3  456.0411       64.54939 309.9456       35.00844 56.22076 4.138462 46.75468 2.691386 9.466076       4.936641 0.07 
1 1 1 19  13 11 o 29.86061 2.119850  126.2285       17.57040 44.49580      -10.9  143.4253       22.69200 100.4827       27.76526 31.74294 2.580923 26.18247 3.915674 5.560474       4.689741 0.05 
1 1 1 19  13 12 o 33.98913 1.924222  163.2157       18.19820 9.594644      -54.8  179.5138       23.40541 138.3008       28.93856 35.55083 2.369970 30.89676 3.408986 4.654066       4.151860 0.01 
1 1 1 19  13 13 o 67.27704 1.620184  636.5291       30.45384 22.80501      105.2  698.8270       42.14884 568.4827       44.05054 70.28328 2.148984 63.24309 2.497943 7.040192       3.295125 0.07 
1 1 1 19  13 14 o 39.47673 1.959838  220.6190       21.54826 16.69681      138.6  223.9384       24.76121 210.2602       43.74183 39.69294 2.241903 37.64334 4.232327 2.049591       4.789439 0.03 
1 1 1 19  13 15 o 12.22866 4.126489  21.02602       16.71792 16.87664      -33.0  21.02602       16.71792 0.000000       0.000000 12.22866 4.126489 ?        ?        ?              ?        0.01 
1 1 1 19  13 16 f 33.47742 2.062254  159.5674       19.19517 10.20908      150.4  161.8488       27.67362 157.4521       26.64759 33.37217 3.000031 32.94361 2.925576 0.4285660      4.190368 0.01 
1 1 1 19  13 17 o 18.36525 3.494017  50.82875       17.27316 7.679988      138.5  49.19439       20.74555 54.52251       31.18777 17.81186 4.231717 18.41286 5.580571 -0.6010094     7.003585 0.01 
1 1 1 19  13 18 o 16.96040 5.533167  45.45134       30.12277 27.70415      -47.4  0.000000       0.000000 45.45134       30.12277 ?        ?        16.96040 5.533167 ?              ?        0.02 
1 1 1 19  13 19 o 22.94248 3.051398  77.73386       19.07462 12.02856      137.9  61.55027       23.69692 107.5172       32.14707 19.82254 4.394223 26.28111 4.542364 -6.458567      6.319989 0.01 
1 1 1 19  14 0  o 90.84028 1.751099  1155.288       44.44265 31.54983      151.7  1144.113       73.95259 1161.605       55.60348 90.17360 2.939299 91.03261 2.186222 -0.8590088     3.663201 0.11 
1 1 1 19  14 1  o 101.7258 1.632742  1448.476       46.40442 24.45551      -0.1   1488.092       67.08152 1412.122       64.26083 103.0007 2.331052 100.3438 2.292160 2.656898       3.269220 0.09 
1 1 1 19  14 2  o 76.40919 1.557210  817.1799       33.24326 49.88702      55.6   808.7704       46.99491 825.6024       47.03125 75.90705 2.218319 76.69701 2.197076 -0.7899551     3.122192 0.14 
1 1 1 19  14 3  o 26.15981 2.221982  96.69489       16.08648 49.24918      -147.5 104.2090       21.09733 86.25887       24.86313 27.07307 2.830997 24.42436 3.764296 2.648703       4.710039 0.05 
1 1 1 19  14 4  o 94.24274 1.868187  1244.956       49.19026 32.12524      -94.2  1282.367       60.77633 1173.905       83.75584 95.56970 2.276163 91.13039 3.295008 4.439308       4.004747 0.12 
1 1 1 19  14 5  o 70.36555 1.841409  694.6892       36.16993 33.72181      9.1    737.0984       43.73454 602.8986       64.34186 72.42371 2.163815 65.15862 3.547745 7.265099       4.155550 0.10 
1 1 1 19  14 6  o 73.82206 1.578477  763.5565       32.55632 40.72350      177.5  798.8702       45.77017 727.3924       46.31789 75.37872 2.175593 71.89514 2.308883 3.483574       3.172403 0.13 
1 1 1 19  14 7  o 46.69518 1.695595  306.1418       22.08429 13.35626      93.8   323.9553       29.88837 284.7220       32.77459 47.94807 2.237275 44.86916 2.625916 3.078911       3.449759 0.03 
1 1 1 19  14 8  o 10.59215 3.677827  14.44355       13.30243 20.09495      -71.6  19.98674       16.09273 2.484559       23.63726 12.13029 4.048120 10.81192 4.564258 1.318366       6.100798 0.01 
1 1 1 19  14 9  o 55.63311 2.113394  436.1208       32.78946 15.66301      13.2   567.5688       69.35815 398.2865       37.21028 62.82306 3.971884 53.06488 2.517008 9.758175       4.702254 0.04 
1 1 1 19  14 10 o 40.94514 1.815397  236.1143       20.71589 5.343264      -141.7 276.0623       27.77541 186.0344       31.09888 44.18556 2.257412 36.03498 3.119639 8.150585       3.850722 0.01 
1 1 1 19  14 11 o 48.34139 1.848686  329.3690       24.92252 38.28233      -66.3  392.6384       36.57526 274.5298       34.05146 52.60076 2.495888 43.87265 2.792487 8.728115       3.745322 0.09 
1 1 1 19  14 12 o 61.25562 1.620626  528.0538       27.71137 14.86802      116.9  562.7526       37.66761 487.1187       40.91281 63.06622 2.140871 58.53086 2.507675 4.535358       3.297236 0.04 
1 1 1 19  14 13 o 40.32929 1.771383  229.6589       19.91054 19.78266      41.3   277.1901       26.58302 168.9202       30.05020 44.20293 2.159028 34.15002 3.186304 10.05291       3.848887 0.04 
1 1 1 19  14 14 o 16.90442 3.175483  42.43770       14.44702 21.08190      -93.0  45.12138       16.20841 32.06420       31.86677 17.35983 3.463298 15.40226 5.652720 1.957579       6.629304 0.02 
1 1 1 19  14 15 o 6.788759 3.112437  -8.621305      13.36698 18.37426      158.6  -10.90259      14.76768 1.721995       31.44503 6.982563 3.226587 11.88843 5.146219 -4.905869      6.074079 0.00 
1 1 1 19  14 16 o 23.68038 2.937548  82.09392       19.01851 28.47476      -121.9 79.80720       22.85947 87.23601       34.27910 23.05766 3.671458 23.30606 5.374230 -0.2483902     6.508606 0.03 
1 1 1 19  14 17 o 13.32070 5.261038  19.80380       28.92059 28.58899      37.5   0.000000       0.000000 19.80380       28.92059 ?        ?        13.32070 5.261038 ?              ?        0.01 
1 1 1 19  14 18 o 31.93311 2.481553  147.2543       21.96623 17.63289      174.4  196.8921       29.02790 80.74296       33.60139 36.76999 2.847785 22.18719 5.458589 14.58279       6.156791 0.02 
1 1 1 19  14 19 o 27.16281 2.831271  107.9223       21.17153 16.40523      -69.8  172.9251       27.75671 17.49303       32.73833 34.40124 2.915332 13.44949 5.496648 20.95175       6.221921 0.02 
1 1 1 19  15 0  o 34.30316 1.859765  165.3455       17.75726 32.78448      -102.4 143.4210       24.85290 188.2108       25.38052 31.81077 2.825726 36.52374 2.502340 -4.712971      3.774445 0.04 
1 1 1 19  15 1  o 36.18176 1.904337  183.9824       19.18282 33.51585      -84.3  151.3644       28.42135 211.2744       25.99760 32.62146 3.157834 38.71298 2.415659 -6.091515      3.975842 0.05 
1 1 1 19  15 2  o 77.39885 1.557912  838.8329       33.68900 6.980829      -71.7  900.0649       49.31875 785.2675       46.12803 80.04900 2.207293 74.76535 2.210706 5.283653       3.123998 0.02 
1 1 1 19  15 3  o 74.27976 1.562136  772.7831       32.41904 23.10486      -10.1  820.1267       46.55802 728.2234       45.16845 76.39549 2.183543 71.97117 2.249051 4.424324       3.134659 0.07 
1 1 1 19  15 4  o 31.88079 2.230217  143.4967       19.73964 28.07899      123.6  139.1407       22.69787 157.0172       39.98834 31.32795 2.617128 32.86412 4.470954 -1.536175      5.180617 0.04 
1 1 1 19  15 5  o 54.47193 1.619011  416.2457       24.61224 47.10580      -76.6  411.3645       33.41046 422.0377       36.39462 54.05224 2.217077 54.71633 2.386466 -0.6640892     3.257399 0.11 
1 1 1 19  15 6  f 30.82378 2.180614  134.2501       18.65792 28.66192      46.3   139.4962       21.68947 119.3193       36.59077 31.36914 2.495325 28.43099 4.775620 2.938150       5.388246 0.04 
1 1 1 19  15 7  o 41.75364 1.730837  245.0594       20.14738 12.17862      -131.8 238.7757       26.57985 253.5454       30.88855 41.11135 2.323546 42.30323 2.626398 -1.191875      3.506684 0.02 
1 1 1 19  15 8  o 28.94769 2.937235  119.9150       23.42695 6.287427      -46.7  104.2898       46.53043 125.2207       27.11423 25.94744 6.447019 29.48459 3.350852 -3.537148      7.265828 0.01 
1 1 1 19  15 9  o 19.31198 2.736915  53.85360       14.35401 19.67512      -142.0 65.26350       17.71222 32.02262       24.50014 21.21326 3.078324 15.05641 4.994034 6.156852       5.866554 0.02 
1 1 1 19  15 10 o 47.21801 1.694689  313.8181       22.32048 47.39816      51.7   345.2199       29.71844 273.1812       33.80721 49.41351 2.157833 43.76781 2.779024 5.645691       3.518412 0.10 
1 1 1 19  15 11 o 20.80073 2.469127  62.20055       14.06976 38.10808      -80.0  69.88745       17.06746 45.89796       24.85544 21.96893 2.847600 17.34046 4.909440 4.628469       5.675511 0.04 
1 1 1 19  15 12 f 9.871076 3.585030  11.91010       12.76841 24.91110      -167.8 6.972387       14.97765 25.04285       24.42633 9.403236 3.762428 13.77481 4.964598 -4.371571      6.229213 0.01 
1 1 1 19  15 13 o 54.18136 1.633045  413.9520       24.69237 15.52180      59.7   473.0377       33.58807 344.4648       36.42474 57.75526 2.084951 49.03446 2.668852 8.720798       3.386708 0.04 
1 1 1 19  15 14 o 39.56211 1.976987  222.2736       21.78291 9.881278      76.0   284.5483       31.32498 163.9638       30.31141 44.55231 2.526935 33.46965 3.283704 11.08266       4.143442 0.02 
1 1 1 19  15 15 o 18.97213 3.017121  53.24617       15.45768 14.55352      -116.5 89.52767       21.41200 13.75752       22.33834 24.64106 3.184590 11.68730 4.621290 12.95376       5.612302 0.01 
1 1 1 19  15 17 o 29.04877 2.634614  122.5313       21.15005 18.71321      23.4   187.6682       27.84775 33.74475       32.51251 35.91497 2.797306 15.34185 5.695604 20.57313       6.345457 0.02 
1 1 1 19  15 18 o 22.87973 3.057772  77.59217       19.05748 37.39102      -162.1 109.7325       24.36889 26.98434       30.57873 27.16195 3.277343 14.27312 5.473130 12.88883       6.379351 0.04 
1 1 1 19  16 0  o 109.2215 1.665955  1671.334       50.83726 3.214456      -169.5 1684.135       73.24609 1659.436       70.61553 109.4692 2.394869 108.6821 2.325582 0.7871094      3.338222 0.02 
1 1 1 19  16 1  o 81.73564 1.546109  935.7562       35.30712 26.34495      -0.9   957.3105       50.75702 915.5488       49.14558 82.52948 2.203255 80.71287 2.181369 1.816612       3.100436 0.10 
1 1 1 19  16 2  f 128.0052 1.799673  2297.893       64.36238 38.08133      -85.1  2361.353       92.95533 2239.450       89.20477 129.4994 2.569188 126.1270 2.531449 3.372383       3.606794 0.23 
1 1 1 19  16 3  o 48.06893 2.113407  325.2610       28.31363 51.89862      77.0   351.5795       35.71333 280.7289       46.45554 49.89019 2.570819 44.26573 3.792808 5.624462       4.581975 0.12 
1 1 1 19  16 4  o 11.18172 3.683629  17.06487       13.33665 18.12391      77.6   11.04617       16.71707 27.60212       22.11936 10.56216 4.047602 14.19414 4.746148 -3.631978      6.237708 0.01 
1 1 1 19  16 5  o 9.104287 3.523181  7.702950       12.75377 21.68764      -53.7  -0.6920263     15.85975 23.06774       21.45605 8.576980 3.683232 13.33097 4.668168 -4.753992      5.946258 0.01 
1 1 1 19  16 6  o 30.45039 2.042310  130.9745       17.27456 28.38889      130.2  130.1841       22.53873 132.0997       26.89411 30.23459 2.696442 30.33602 3.222367 -0.1014252     4.201720 0.04 
1 1 1 19  16 7  o 40.15747 1.963545  227.3453       21.96339 30.30874      142.3  248.5831       26.68657 182.7602       38.66638 41.92918 2.286718 35.47608 3.969047 6.453102       4.580657 0.06 
1 1 1 19  16 8  o 53.54723 1.632782  403.0620       24.39879 12.28965      -170.9 433.3517       32.89914 366.0402       36.37181 55.40509 2.129282 50.78981 2.571538 4.615288       3.338660 0.03 
1 1 1 19  16 9  o 55.18325 1.626815  428.3181       25.05427 21.71073      -33.1  480.8665       34.47135 369.4740       36.47791 58.33704 2.118482 50.98588 2.569041 7.351162       3.329855 0.06 
1 1 1 19  16 10 o 69.40411 1.588078  677.3297       30.79413 12.39638      122.8  732.0297       43.35859 621.6558       43.74290 71.92137 2.160225 66.18542 2.369385 5.735947       3.206331 0.05 
1 1 1 19  16 11 o 15.04483 3.441165  33.95051       14.14961 29.01105      130.2  34.61665       15.36447 30.23087       36.30661 15.15301 3.668784 15.65452 5.973412 -0.5015097     7.010108 0.02 
1 1 1 19  16 12 o 23.18209 2.362703  77.18441       15.08919 15.38503      -74.9  94.11317       18.70594 45.65004       25.53048 25.53386 2.661124 17.15892 5.012737 8.374943       5.675307 0.02 
1 1 1 19  16 13 o 38.64396 1.832760  211.6405       19.73144 29.57925      -54.0  247.1422       25.81480 161.7556       30.60056 41.62766 2.227720 33.20715 3.343754 8.420509       4.017888 0.06 
1 1 1 19  16 14 f 13.14458 3.785925  26.22965       14.65727 12.73240      125.1  20.93053       18.73547 34.58931       23.53190 12.32660 4.358391 15.05443 4.889050 -2.727835      6.549685 0.01 
1 1 1 19  16 15 o 13.12540 3.690413  26.27505       14.09476 26.98856      48.4   61.72215       19.92818 -9.206388      19.93783 20.16671 3.672137 8.497398 3.859307 11.66931       5.327179 0.02 
1 1 1 19  16 16 o 10.01585 3.837258  11.24127       15.02213 33.67067      149.9  8.616656       17.70402 17.98956       28.38805 10.08376 4.071069 12.95817 5.181506 -2.874410      6.589508 0.01 
1 1 1 19  16 17 o 32.27024 2.441115  150.5925       21.84582 26.55686      -29.1  199.1838       28.06416 75.87318       34.80082 36.98283 2.735433 21.22059 5.734624 15.76224       6.353622 0.04 
1 1 1 19  16 18 o 27.15635 2.746179  107.9253       20.54982 24.60684      79.6   138.1301       26.26705 60.27076       32.99327 30.56175 3.119975 18.94332 5.739515 11.61843       6.532709 0.03 
1 1 1 19  17 0  o 81.70467 1.542073  935.4832       35.20162 27.59156      146.0  959.9519       51.45748 913.9596       48.26131 82.59541 2.231927 80.61353 2.144699 1.981888       3.095356 0.12 
1 1 1 19  17 1  o 31.69399 2.285340  142.0557       20.10076 54.92896      152.2  140.2717       23.41816 147.0484       39.17666 31.41885 2.693761 31.69879 4.554164 -0.2799358     5.291196 0.09 
1 1 1 19  17 2  o 38.85097 1.722118  212.1706       18.64641 32.69357      2.1    234.0065       26.14625 189.5709       26.59960 40.70767 2.308372 36.56554 2.621094 4.142132       3.492666 0.07 
1 1 1 19  17 3  o 13.32597 3.552210  26.17103       13.46529 17.69817      116.3  52.59061       18.05101 -6.973792      20.21838 18.93007 3.543214 8.987329 3.999316 9.942744       5.343116 0.01 
1 1 1 19  17 4  o 29.73318 2.152661  125.0688       17.76139 19.17575      112.4  120.6370       25.08243 129.5260       25.15453 28.99145 3.147051 30.07912 3.034681 -1.087675      4.371866 0.03 
1 1 1 19  17 5  o 11.57540 4.352652  14.73782       19.11076 33.32016      -156.2 15.13262       42.46917 14.63758       21.39983 15.16518 6.236109 11.94161 4.578714 3.223569       7.736516 0.02 
1 1 1 19  17 6  o 41.77284 1.749663  245.6117       20.37495 28.09435      -87.9  265.8564       27.65784 221.5866       30.12965 43.34896 2.291789 39.45144 2.750740 3.897522       3.580344 0.06 
1 1 1 19  17 7  o 53.59626 1.630721  403.9302       24.39044 22.83735      -21.7  437.2857       33.57874 366.6761       35.48687 55.63015 2.164576 50.83357 2.506383 4.796581       3.311699 0.07 
1 1 1 19  17 8  o 21.98682 2.439550  69.29175       14.73399 38.10780      130.0  77.47490       18.97780 56.87455       23.37746 23.11988 3.009330 19.37304 4.417394 3.746840       5.345038 0.04 
1 1 1 19  17 9  o 7.046292 3.121898  -3.638468      12.18599 11.36734      57.5   -17.71915      13.32923 68.04332       30.07445 5.944082 2.842233 20.93033 5.172975 -14.98625      5.902369 0.00 
1 1 1 19  17 10 o 18.28852 3.047535  49.23085       15.02408 16.51451      -136.8 47.56753       16.48174 57.40619       36.53996 17.85985 3.427659 19.12784 6.080955 -1.267996      6.980463 0.02 
1 1 1 19  17 12 o 60.50093 1.621234  516.7625       27.37959 18.74784      -37.1  591.9753       37.73378 433.1329       39.78911 64.53235 2.095648 54.92985 2.600036 9.602497       3.339450 0.06 
1 1 1 19  17 13 o 23.46552 2.552265  79.86100       16.46347 13.55023      89.8   79.32977       21.53146 80.60877       25.54547 23.04862 3.449529 22.93035 4.139724 0.1182709      5.388559 0.02 
1 1 1 19  17 14 o 36.24282 1.986850  187.3012       20.04165 24.38904      6.6    241.0067       30.11160 144.5882       26.85370 40.81171 2.655232 31.36175 3.105469 9.449961       4.085853 0.04 
1 1 1 19  17 15 o 10.01010 3.758167  12.01253       14.23493 19.68090      146.4  2.780552       16.37017 40.63884       28.82628 8.956987 3.790622 16.04069 5.418553 -7.083700      6.612831 0.01 
1 1 1 19  17 16 f 7.699055 3.403823  -2.960655      14.41113 25.47235      -79.8  2.696525       16.90433 -18.00866      27.57005 9.054408 3.842774 9.400632 4.366362 -0.3462238     5.816531 0.01 
1 1 1 19  17 17 o 13.45761 4.039336  28.08179       16.39689 9.208104      -107.3 35.74996       19.70052 10.79374       29.58047 15.02242 4.407454 12.20925 5.127217 2.813163       6.761213 0.01 
1 1 1 19  18 0  o 13.32746 3.986038  25.78198       15.98847 31.48059      80.9   36.07578       18.35726 -6.561798      32.53983 15.58150 4.144906 11.68386 5.142206 3.897645       6.604735 0.02 
1 1 1 19  18 1  o 22.20336 2.356470  70.26456       14.39517 26.92718      -143.8 81.80813       20.51433 59.06661       20.20488 23.80373 3.162814 20.02434 3.749255 3.779390       4.905130 0.03 
1 1 1 19  18 2  o 30.94316 1.880398  135.0645       16.17969 4.238692      133.9  124.8667       22.60144 145.7840       23.17232 29.57706 2.767208 32.01222 2.613581 -2.435158      3.806342 0.01 
1 1 1 19  18 3  o 24.61736 2.222570  86.09382       15.12201 8.367304      173.2  84.44951       20.46711 88.07047       22.44036 24.18980 3.099530 24.64813 3.344866 -0.4583282     4.560176 0.01 
1 1 1 19  18 4  o 12.93526 4.172019  23.67777       17.15348 29.53851      -154.7 85.82281       41.83261 11.11657       18.80734 23.48071 6.261961 10.92467 4.264122 12.55604       7.575943 0.02 
1 1 1 19  18 5  o 32.40894 1.897690  148.3302       17.10789 41.57779      -24.1  133.6877       22.67481 167.6810       26.06665 30.59383 2.679797 34.27125 2.745295 -3.677418      3.836399 0.07 
1 1 1 19  18 6  o 89.55382 1.804922  1128.875       45.15993 25.53457      93.4   1221.266       74.47366 1075.146       56.79289 92.56276 2.883271 87.14515 2.334701 5.417610       3.709998 0.13 
1 1 1 19  18 7  o 23.77830 2.268437  80.72513       14.88776 29.89571      58.4   91.95347       19.45673 64.86530       23.12392 25.25646 2.804543 20.76942 4.130422 4.487041       4.992579 0.04 
1 1 1 19  18 8  o 69.75707 1.577697  684.6734       30.74842 11.59671      68.3   719.7867       42.82054 647.2935       44.18103 71.27236 2.152873 67.49474 2.346477 3.777626       3.184464 0.05 
1 1 1 19  18 9  o 27.55897 2.360953  108.7675       18.00366 15.07280      -178.7 126.4402       20.40201 46.57807       38.27188 29.69129 2.482113 17.68773 6.231406 12.00356       6.707556 0.02 
1 1 1 19  18 10 o 34.16583 2.047178  166.0393       19.45190 12.86112      -12.6  175.0312       22.67884 141.0137       37.83446 34.98969 2.333236 30.39548 4.598789 4.594215       5.156826 0.03 
1 1 1 19  18 11 f 18.32282 2.727118  49.20749       13.53585 27.35298      -49.1  43.03963       16.04429 64.43755       25.21179 16.86833 3.518415 20.32342 4.553305 -3.455084      5.754288 0.03 
1 1 1 19  18 12 o 18.52989 4.137411  53.25007       20.87733 20.00613      172.5  80.76205       38.34335 41.65683       24.89038 21.95448 6.055159 16.25980 4.996762 5.694677       7.850642 0.02 
1 1 1 19  18 13 o 10.47330 3.682253  14.89384       13.35903 15.34899      155.5  27.02254       17.22975 -3.387612      21.15325 13.32235 4.167857 9.324656 4.123137 3.997692       5.862703 0.01 
1 1 1 19  18 14 o 20.56645 2.670265  62.12323       14.98162 10.24385      -83.2  76.59887       21.05364 47.27434       21.32335 22.53222 3.454342 17.24567 4.409022 5.286543       5.601068 0.01 
1 1 1 19  18 15 o 30.99141 2.399925  139.0459       20.61839 23.69805      -46.3  175.8279       25.97750 76.42699       33.89470 34.71504 2.699566 21.26565 5.620738 13.44939       6.235411 0.04 
1 1 1 19  18 16 o 7.785589 3.398499  -1.126649      13.95444 32.37400      92.0   -10.11961      15.54293 36.24649       31.68556 7.203481 3.322076 15.36616 5.637095 -8.162681      6.543167 0.01 
1 1 1 19  19 0  o 73.12189 1.514318  750.2669       30.93680 24.04687      71.0   818.9804       46.58087 696.0366       41.38165 76.18109 2.190791 70.25138 2.110741 5.929710       3.042169 0.11 
1 1 1 19  19 1  o 17.44207 3.100286  44.53946       14.55453 12.16300      -18.0  40.64716       18.81421 50.34022       22.96813 16.46657 4.104246 18.26300 4.524772 -1.796438      6.108879 0.01 
1 1 1 19  19 2  o 48.57475 1.577766  331.6794       21.38393 12.86073      -95.7  345.5766       30.89008 318.8911       29.63203 49.42739 2.242712 47.47738 2.240219 1.950016       3.169911 0.04 
1 1 1 19  19 3  o 18.60054 2.789779  50.19007       14.05134 20.69652      -64.3  51.88696       20.02972 48.54573       19.71716 18.62077 3.971304 17.98889 4.023978 0.6318741      5.653641 0.02 
1 1 1 19  19 4  o 10.84109 3.608344  16.16360       12.78772 28.36555      3.0    23.06881       16.95713 7.058672       19.47162 12.75149 4.150891 10.42132 4.246628 2.330173       5.938328 0.02 
1 1 1 19  19 5  o 28.14487 2.027409  112.4009       15.83549 4.412002      -155.6 121.4478       21.15167 100.8634       23.88639 29.11237 2.628791 26.30474 3.324272 2.807627       4.238081 0.01 
1 1 1 19  19 6  o 9.932202 3.575025  12.27845       12.66140 30.12164      133.3  16.71525       16.10824 5.105842       20.48104 11.35762 4.038774 10.32544 4.296048 1.032187       5.896416 0.02 
1 1 1 19  19 7  o 9.630342 3.565351  10.87536       12.72411 11.30152      167.4  18.99216       16.63160 -0.5810890     19.75907 11.83296 4.112164 9.445765 4.084116 2.387194       5.795679 0.01 
1 1 1 19  19 8  o 17.05546 3.348544  43.54192       15.38643 32.88569      -37.6  43.63563       17.01502 43.12148       36.03967 16.97339 3.693221 17.05430 6.043432 -0.8090782E-01 7.082581 0.03 
1 1 1 19  19 9  o 18.89661 2.727808  52.23046       13.98513 10.50876      99.2   61.00540       17.14460 34.78075       24.17683 20.32116 3.119225 15.17490 4.957496 5.146255       5.857161 0.01 
1 1 1 19  19 10 o 18.81960 2.709894  51.90588       13.83847 13.58067      -2.9   47.24286       16.62216 62.43723       24.98020 17.68128 3.488781 19.95072 4.578709 -2.269438      5.756402 0.02 
1 1 1 19  19 11 o 14.21463 4.442680  31.05488       19.58182 22.60857      175.6  26.71698       33.30762 33.34616       24.20714 14.55634 5.676646 14.79530 4.965340 -0.2389631     7.541811 0.02 
1 1 1 19  19 12 o 10.58329 3.766657  15.09992       14.01355 24.58665      139.3  20.70136       15.88868 -4.518397      29.73503 11.92628 4.022846 10.85708 4.839520 1.069198       6.293190 0.01 
1 1 1 19  19 13 o 34.84669 1.922240  173.4430       18.64207 29.06668      -24.3  210.6421       27.75849 142.8817       25.16032 38.06119 2.626479 31.16537 2.923709 6.895823       3.930200 0.06 
1 1 1 19  19 14 o 39.21288 2.165615  221.0870       23.63367 10.20736      -88.7  298.1073       31.10526 115.9009       36.35048 45.36639 2.463321 26.65727 5.065860 18.70912       5.633018 0.02 
1 1 1 19  19 15 o 36.00368 2.732660  189.9789       27.28272 10.02406      79.3   189.9789       27.28272 0.000000       0.000000 36.00368 2.732660 ?        ?        ?              ?        0.02 
1 1 1 19  19 16 o 9.122451 3.638850  7.773890       13.96647 5.401699      -172.9 8.482976       15.86518 5.331938       29.44177 9.615312 3.863709 11.54552 4.988666 -1.930213      6.309916 0.00 
1 1 1 19  20 0  o 54.30244 1.509418  414.4759       22.87800 20.61442      -42.0  471.4155       34.88149 371.4906       30.30734 57.73026 2.166466 51.25201 2.121122 6.478245       3.031952 0.08 
1 1 1 19  20 1  o 65.67722 1.829028  607.9875       33.52918 55.92675      -161.5 710.7978       73.03895 580.5370       37.74084 70.04404 3.745889 64.08144 2.110870 5.962601       4.299705 0.24 
1 1 1 19  20 2  o 41.58918 1.845170  244.2000       21.38676 18.56811      -63.8  259.7076       28.32296 223.6282       32.62137 42.74431 2.381053 39.45856 2.981086 3.285748       3.815270 0.05 
1 1 1 19  20 3  o 13.32890 3.487254  26.57678       13.13338 40.29643      59.0   25.93006       17.93592 27.32437       19.28408 13.35892 4.261918 13.72143 4.423356 -0.3625040     6.142477 0.04 
1 1 1 19  20 4  o 41.98917 1.677403  248.7265       19.63861 12.30720      140.2  307.6935       28.66722 196.5819       26.95789 46.54705 2.210678 37.05207 2.621047 9.494984       3.428845 0.03 
1 1 1 19  20 5  o 35.61005 1.776377  179.3592       17.61753 19.18925      -142.7 179.2807       23.84266 179.4535       26.14628 35.41510 2.424279 35.34850 2.667129 0.6660080E-01  3.604262 0.05 
1 1 1 19  20 6  o 11.54823 3.553398  19.57649       12.58263 12.12518      -14.7  29.02270       15.70102 2.620039       21.03616 13.84107 3.896217 10.06951 4.280683 3.771561       5.788329 0.01 
1 1 1 19  20 7  o 37.95255 1.754982  204.0191       18.55868 12.38304      -26.3  243.1528       25.38369 159.0764       27.20248 41.27885 2.209027 33.06647 2.976305 8.212376       3.706507 0.03 
1 1 1 19  20 8  o 23.57456 2.258258  79.92773       14.69237 19.23496      -34.5  90.08008       18.87280 64.30920       23.40847 24.87085 2.762585 20.39802 4.245749 4.472834       5.065398 0.03 
1 1 1 19  20 9  o 22.19878 2.513253  71.58106       15.31361 30.18796      154.9  68.55894       19.65815 76.24557       24.42248 21.38876 3.403557 22.27811 4.073816 -0.8893585     5.308501 0.04 
1 1 1 19  20 10 o 12.63091 4.420053  22.86080       19.23386 17.06851      -7.9   12.64426       32.92701 28.15241       23.69706 12.93096 5.418525 13.87006 4.901864 -0.9390955     7.306756 0.01 
1 1 1 19  20 11 o 10.73397 3.508995  16.82187       12.11174 18.93497      -155.9 8.433863       14.22614 38.91734       23.08923 9.331884 3.688550 15.59911 4.815944 -6.267221      6.066195 0.01 
1 1 1 19  20 12 o 24.31693 2.237640  85.56235       15.03197 19.20038      98.5   116.8940       20.89794 51.97165       21.63822 28.25493 2.679285 18.03875 4.345315 10.21618       5.104931 0.03 
1 1 1 19  20 13 o 20.82701 2.813207  64.41770       15.95146 15.71631      -55.1  65.56068       18.77782 61.45479       30.23319 20.76864 3.350096 19.01221 5.425196 1.756439       6.376197 0.02 
1 1 1 19  20 14 o 24.12128 3.153231  87.42698       20.74211 19.56543      124.5  87.42698       20.74211 0.000000       0.000000 24.12128 3.153231 ?        ?        ?              ?        0.03 
1 1 1 19  20 15 o 17.25229 3.379614  45.84853       15.70716 16.13654      -99.4  45.22217       18.57832 47.41835       29.41172 16.85171 4.005226 16.73701 5.467936 0.1146984      6.777917 0.02 
1 1 1 19  21 0  o 13.83908 3.769209  28.79355       14.96472 19.17806      -125.9 26.27775       43.99150 29.12277       15.91377 16.01856 6.434801 13.92282 3.923681 2.095745       7.536705 0.02 
1 1 1 19  21 1  o 19.66209 2.439276  55.78368       13.11269 19.32500      1.5    75.34056       19.52390 39.71285       17.69848 22.67816 3.167705 16.16915 3.951725 6.509007       5.064631 0.03 
1 1 1 19  21 2  o 27.70570 1.936702  109.0439       14.89701 4.643368      48.8   128.8125       21.72580 91.50182       20.46573 29.92623 2.624998 25.07430 2.979571 4.851933       3.970952 0.01 
1 1 1 19  21 3  o 19.77907 2.462393  56.58206       13.31353 19.12765      -166.3 70.94539       19.02143 42.78797       18.64070 21.95145 3.195195 16.72664 4.035578 5.224810       5.147345 0.03 
1 1 1 19  21 4  o 10.37745 3.633807  14.35288       13.00105 12.45317      -71.2  11.04658       16.10922 20.52949       22.01801 10.25751 3.962263 12.68237 4.691002 -2.424855      6.140442 0.01 
1 1 1 19  21 5  f 26.89263 2.451351  104.2439       18.21605 15.59019      -173.3 119.5594       21.03227 58.26556       36.44153 28.74333 2.648788 18.94327 6.078216 9.800056       6.630293 0.03 
1 1 1 19  21 6  o 29.44402 1.954485  123.5947       15.98729 15.47925      31.8   126.1258       21.67838 120.5766       23.67180 29.49742 2.658975 28.69707 2.996562 0.8003578      4.006186 0.03 
1 1 1 19  21 7  o 7.803215 3.241724  2.905432       11.63659 13.29411      167.7  -2.673671      14.29127 13.88125       20.04505 7.729857 3.404693 11.29384 4.403927 -3.563982      5.566553 0.01 
1 1 1 19  21 8  o 7.891042 3.211284  4.279073       11.11684 8.785423      -90.2  -4.088706      13.20905 24.59796       20.58336 7.224330 3.222541 13.04912 4.572043 -5.824790      5.593598 0.00 
1 1 1 19  21 9  o 36.27565 1.763901  187.2729       17.82364 19.80041      42.4   202.5231       23.20106 165.3120       27.84163 37.52728 2.222796 33.49255 3.007315 4.034725       3.739622 0.05 
1 1 1 19  21 10 o 6.097391 2.817930  -8.125241      11.26929 1.707513      -95.6  -18.13661      13.44243 15.54999       20.67180 5.869580 2.819194 11.49926 4.475595 -5.629681      5.289500 0.00 
1 1 1 19  21 11 o 7.514409 3.165473  2.041274       11.33044 10.60870      127.9  -0.8624295     13.73640 8.222275       20.04131 7.747073 3.376933 10.34687 4.272275 -2.599793      5.445734 0.00 
1 1 1 19  21 12 o 6.601913 2.924903  -2.515679      10.69563 12.09415      27.2   -3.834718      13.21198 -0.7473418E-02 18.21883 7.197408 3.215869 8.923441 3.889402 -1.726033      5.046708 0.00 
1 1 1 19  21 13 o 33.51028 2.693091  165.2290       25.00176 29.10909      -103.2 165.2290       25.00176 0.000000       0.000000 33.51028 2.693091 ?        ?        ?              ?        0.06 
1 1 1 19  21 14 o 23.40289 2.782616  81.49702       17.83841 10.15523      174.2  108.7586       21.68077 24.36803       31.38542 26.99465 2.921143 13.62072 5.447598 13.37392       6.181376 0.01 
1 1 1 19  22 0  o 11.79850 3.193761  20.86843       10.78323 16.81326      -127.0 25.47539       15.98778 17.02372       14.60539 13.04996 4.003626 11.14808 3.854631 1.901879       5.557626 0.02 
1 1 1 19  22 1  o 22.27033 2.214800  71.25230       13.59827 33.83919      94.8   95.42871       21.36210 54.78179       17.63200 25.51701 3.057211 19.11958 3.426615 6.397430       4.592193 0.06 
1 1 1 19  22 2  o 21.78815 2.167569  68.21418       13.02002 6.490314      16.4   93.05635       18.61609 44.42682       18.21658 25.31466 2.672405 16.99952 3.916147 8.315149       4.741092 0.01 
1 1 1 19  22 3  o 32.86511 1.707124  153.1886       15.62140 13.94928      -7.6   166.7191       22.38403 140.3419       21.81110 34.05876 2.367061 31.17385 2.525859 2.884909       3.461638 0.04 
1 1 1 19  22 4  o 7.620190 3.314811  -1.098739      13.17835 18.64569      -66.8  -5.240833      14.49436 18.65414       31.65224 7.471220 3.351007 13.45599 5.439543 -5.984772      6.388886 0.01 
1 1 1 19  22 5  o 21.35316 2.391231  66.17990       14.02102 7.943462      67.2   74.76769       18.91014 55.69407       20.89563 22.44336 3.098322 18.92121 4.073370 3.522154       5.117806 0.01 
1 1 1 19  22 6  o 12.25858 3.660800  22.85815       13.49361 4.444127      47.8   26.30150       16.18661 15.01422       24.43047 13.10149 4.030100 12.02051 4.806708 1.080972       6.272651 0.00 
1 1 1 19  22 7  f 9.176085 3.859141  3.943356       16.79674 8.150555      -22.7  44.51558       33.17390 -10.04367      19.47802 16.57613 5.804565 8.241604 3.770493 8.334524       6.921675 0.00 
1 1 1 19  22 8  f 39.00652 1.672478  216.3839       18.18437 23.63254      -101.3 233.6913       23.84089 192.3088       28.11840 40.32315 2.123690 36.19110 2.802678 4.132046       3.516399 0.07 
1 1 1 19  22 9  o 6.489821 2.904727  -3.663251      10.82891 27.33227      65.6   1.139513       12.88749 -15.19894      19.97306 7.789521 3.332120 7.875113 3.677364 -0.8559179E-01 4.962462 0.01 
1 1 1 19  22 10 f 12.82778 3.229461  25.43807       11.56476 26.03612      -93.1  38.12171       13.91206 -2.928148      20.80513 15.73381 3.271602 9.155721 4.066598 6.578088       5.219253 0.02 
1 1 1 19  22 11 o 9.507771 3.473153  11.89431       12.00860 11.04016      -172.8 15.54130       15.45078 6.330201       19.08451 10.70555 3.934893 9.843541 4.125024 0.8620129      5.700808 0.01 
1 1 1 19  22 12 o 10.37771 3.619909  15.42292       12.89441 20.16046      24.9   17.97810       15.73733 10.20363       22.49188 11.18874 3.990591 10.88762 4.513566 0.3011131      6.024706 0.01 
1 1 1 19  22 13 o 11.66005 3.785802  20.93627       14.11036 20.23549      -171.9 26.79337       16.53725 5.257459       27.05692 12.97983 4.086446 10.99513 4.766551 1.984704       6.278460 0.01 
1 1 1 19  23 0  o 9.277158 3.223581  11.60993       10.22031 15.65258      70.6   25.43226       14.96299 -0.4785784     13.99311 12.90960 3.854913 7.924039 3.431542 4.985560       5.160991 0.01 
1 1 1 19  23 1  o 10.98421 3.183608  18.13207       10.33438 5.025367      -177.1 42.86681       15.03254 -4.033605      14.23047 16.80912 3.318766 7.523858 3.351210 9.285260       4.716441 0.00 
1 1 1 19  23 2  o 40.61483 1.889380  235.1602       21.38075 22.32672      -122.4 266.2581       25.52758 162.0779       39.13355 43.10865 2.126064 32.23417 4.465082 10.87448       4.945412 0.08 
1 1 1 19  23 3  o 12.70959 3.359859  24.76581       12.10987 23.54459      81.1   22.53470       17.41769 26.85347       16.84838 12.37619 4.211663 13.21239 4.119664 -0.8362055     5.891497 0.03 
1 1 1 19  23 4  o 15.34520 2.912826  35.41768       12.03150 6.593937      -85.6  37.83405       16.26511 32.49785       17.87944 15.56968 3.777975 14.36905 4.194118 1.200624       5.644796 0.01 
1 1 1 19  23 5  o 38.09422 1.668202  206.3464       17.71186 4.261592      123.3  226.8403       24.67980 184.5810       25.43394 39.67168 2.235688 35.59365 2.574995 4.078033       3.410117 0.01 
1 1 1 19  23 6  o 17.95428 3.590649  49.96922       17.38185 9.026752      55.8   71.59541       32.87693 41.57915       20.47785 20.36242 5.603373 16.02762 4.426882 4.334791       7.141084 0.01 
1 1 1 19  23 7  o 31.10382 2.063827  139.4555       17.83341 9.983007      -10.2  142.9268       21.08764 130.7394       33.41538 31.30599 2.429972 28.71057 4.297740 2.595423       4.937138 0.03 
1 1 1 19  23 8  o 30.45318 1.836333  132.9937       15.55150 18.43072      157.1  163.2974       20.19815 88.87457       24.37126 33.59182 2.163630 23.87386 3.779508 9.717962       4.354994 0.04 
1 1 1 19  23 9  o 18.99637 2.308531  52.99535       12.00107 7.142882      -102.1 72.53155       15.01022 18.37824       19.98078 22.19321 2.462164 11.68807 4.438133 10.50514       5.075359 0.01 
1 1 1 19  23 10 o 13.04735 3.400038  26.76533       12.51744 12.99741      -57.5  40.27599       16.27219 7.181773       19.59085 15.89447 3.728984 9.991851 4.182748 5.902617       5.603633 0.01 
1 1 1 19  23 11 o 9.373435 3.387760  11.88401       11.38380 12.25080      74.2   29.40969       14.74760 -13.95382      17.90655 13.55890 3.761307 7.396311 3.462939 6.162591       5.112669 0.01 
1 1 1 19  23 12 o 15.28705 3.589270  37.20393       15.06622 12.76741      -90.3  30.09719       17.46009 57.92181       29.81149 13.59687 4.186199 17.96846 5.458162 -4.371594      6.878647 0.01 
1 1 1 19  23 13 o 9.053168 4.253607  -18.99789      27.42603 16.48208      160.2  0.000000       0.000000 -18.99789      27.42603 ?        ?        9.053168 4.253607 ?              ?        0.01 
1 1 1 19  24 0  o 19.04125 2.263720  52.87375       11.80740 18.96947      75.4   60.18740       17.28046 46.46902       16.17106 19.94032 3.210795 17.36857 3.454075 2.571741       4.715913 0.04 
1 1 1 19  24 1  o 32.53946 2.070115  152.3301       18.72225 15.52335      -171.4 154.4130       21.59915 146.0363       37.54603 32.60770 2.387405 30.24272 4.587354 2.364979       5.171414 0.05 
1 1 1 19  24 2  o 5.996916 2.714609  -4.609416      9.765516 10.20028      -28.8  22.06966       13.69959 -32.17048      13.92420 11.99130 3.710922 5.103957 2.534873 6.887346       4.494054 0.00 
1 1 1 19  24 3  o 10.70256 3.286604  17.30735       10.77076 19.42385      -14.7  22.21881       14.40254 11.07514       16.22390 12.03379 3.816807 10.06817 3.951416 1.965622       5.493788 0.02 
1 1 1 19  24 4  o 22.76427 2.345451  75.77552       14.70405 25.54993      -160.4 112.3297       22.40961 48.13960       19.48510 27.41866 2.972857 17.30917 4.093804 10.10950       5.059358 0.05 
1 1 1 19  24 5  o 17.18070 2.766098  44.35830       12.82689 2.774001      -85.4  58.39999       17.42830 27.76356       18.94658 19.49250 3.319019 13.25469 4.391536 6.237813       5.504678 0.00 
1 1 1 19  24 6  o 14.18819 3.077878  31.08461       11.84921 4.846878      -142.8 35.25344       15.11573 24.43941       19.08429 14.89095 3.659708 12.60276 4.403350 2.288181       5.725640 0.01 
1 1 1 19  24 7  o 17.32920 2.590263  44.89796       12.15678 12.37001      10.3   48.55093       15.46461 38.98922       19.66812 17.72713 3.241833 15.35082 4.374261 2.376313       5.444598 0.02 
1 1 1 19  24 8  o 10.87135 3.310229  18.25424       10.95611 21.13486      138.7  29.42755       13.44628 -3.817344      18.89853 13.61034 3.512486 8.550378 3.831377 5.059960       5.197789 0.02 
1 1 1 19  24 9  o 27.54697 3.004937  114.8887       22.75249 21.64490      -87.6  114.8887       22.75249 0.000000       0.000000 27.54697 3.004937 ?        ?        ?              ?        0.05 
1 1 1 19  24 10 o 19.66156 2.620760  57.91018       14.03826 7.667310      -165.7 69.38013       19.54921 45.69824       20.17163 21.07489 3.438571 16.53654 4.319532 4.538345       5.521062 0.01 
1 1 1 19  24 11 o 12.18951 3.502225  23.65651       12.55748 16.49071      110.1  43.04509       16.91940 -0.1223434     18.73732 16.29730 3.788042 8.861983 3.901103 7.435317       5.437634 0.01 
1 1 1 19  24 12 o 23.36367 5.011633  94.60753       31.73306 5.002528      -14.5  0.000000       0.000000 94.60753       31.73306 ?        ?        23.36367 5.011633 ?              ?        0.01 
1 1 1 19  25 0  o 19.76123 2.343624  57.44159       12.68771 6.592959      145.3  69.59644       17.38199 43.57981       18.56239 21.46744 2.978175 16.39435 4.071172 5.073082       5.044201 0.01 
1 1 1 19  25 1  o 24.28160 1.922582  85.11076       12.93648 15.87460      -40.3  85.21045       18.60192 85.01740       18.00269 23.85059 2.847767 23.87706 2.748740 -0.2646446E-01 3.957948 0.04 
1 1 1 19  25 2  f 11.20596 3.253000  19.48000       10.78208 8.588852      78.8   15.56784       14.78045 23.92975       15.76329 10.56876 3.854365 12.33470 4.001140 -1.765935      5.555650 0.01 
1 1 1 19  25 3  o 9.148625 3.601089  9.079438       13.50898 1.353447      -116.7 17.43765       29.15521 6.794445       15.24411 12.44134 5.146523 9.101069 3.738651 3.340275       6.361148 0.00 
1 1 1 19  25 4  o 9.899355 3.288010  14.58628       10.61927 20.78516      -166.1 9.428746       13.65485 22.47933       16.89230 9.220535 3.623183 12.03662 4.146166 -2.816090      5.506192 0.02 
1 1 1 19  25 5  o 21.33126 2.126032  66.55476       12.50205 20.69126      64.8   68.54491       16.28639 63.69955       19.50750 21.31147 2.803171 20.06236 3.613101 1.249115       4.572993 0.04 
1 1 1 19  25 6  o 11.09869 3.494492  19.19678       12.09292 19.80030      -63.8  17.00224       16.38179 21.82465       17.92635 10.93688 4.046125 11.93570 4.258868 -0.9988184     5.874444 0.02 
1 1 1 19  25 7  o 27.99082 1.855090  113.2663       14.42561 4.136532      -158.4 129.0612       18.87067 91.05824       22.37611 29.62646 2.297749 24.14102 3.412608 5.485439       4.114066 0.01 
1 1 1 19  25 8  o 26.42084 2.163255  102.2542       15.82885 12.82299      115.5  123.9848       18.56345 44.36280       30.29912 29.01708 2.308807 15.63726 5.541260 13.37981       6.003012 0.03 
1 1 1 19  25 9  o 14.47133 3.289327  33.23489       12.99666 9.614041      -51.5  42.87321       17.97679 22.68044       18.81174 16.07117 4.015405 12.06578 4.355743 4.005391       5.924185 0.01 
1 1 1 19  25 10 o 16.91129 2.909509  44.06041       13.25131 13.34096      63.7   49.59543       18.69104 38.46678       18.78972 17.33974 3.947070 15.06472 4.269724 2.275015       5.814629 0.02 
1 1 1 19  26 0  o 17.52578 2.419750  45.89852       11.53255 14.91628      -82.5  20.52822       16.52506 69.98685       16.10214 11.55350 4.092454 21.52044 2.740124 -9.966937      4.925085 0.03 
1 1 1 19  26 1  o 7.451216 3.110389  3.250692       10.78754 22.19818      58.8   5.149732       13.92112 0.3964579      17.06679 8.500607 3.539734 8.534588 3.741127 -0.3398132E-01 5.150315 0.02 
1 1 1 19  26 2  o 18.95670 3.369109  56.71694       17.19004 12.05786      -144.1 49.74821       28.93278 60.51902       21.37097 16.39355 5.426658 19.07067 4.130679 -2.677120      6.819906 0.03 
1 1 1 19  26 3  o 20.08779 2.182439  59.51863       12.05194 9.496150      -121.8 53.77347       15.77033 67.58482       18.68631 18.57101 3.152021 20.74008 3.338063 -2.169073      4.591067 0.02 
1 1 1 19  26 4  o 11.05607 3.252990  19.31121       10.71874 18.46711      120.4  25.34688       13.57083 9.301321       17.47666 12.49492 3.655919 9.749881 4.003894 2.745041       5.421892 0.02 
1 1 1 19  26 5  o 4.545724 2.234749  -18.98669      9.886542 14.67694      -79.9  -27.04959      11.99108 -1.869877      17.47126 4.734619 2.351594 8.323405 3.709916 -3.588787      4.392434 0.01 
1 1 1 19  26 6  o 5.466391 2.572107  -9.295655      10.09255 14.98159      107.8  -7.863085      12.30011 -12.24754      17.65634 6.337205 2.934107 7.361771 3.444139 -1.024566      4.524498 0.01 
1 1 1 19  26 7  o 10.40915 4.140406  13.51091       18.03190 16.32550      -77.7  0.000000       0.000000 13.51091       18.03190 ?        ?        10.40915 4.140406 ?              ?        0.01 
1 1 1 19  26 8  o 7.004290 3.084330  -0.9652865     11.72142 6.298305      15.8   14.23505       16.12313 -18.00464      17.07062 10.27244 3.965055 6.754296 3.226052 3.518147       5.111661 0.00 
1 1 1 19  26 9  o 15.52769 3.088095  37.97631       12.92530 19.65528      98.6   47.34196       18.25954 28.57035       18.29880 16.82796 3.951596 13.01144 4.315979 3.816528       5.851734 0.03 
1 1 1 19  27 0  o 21.44010 2.617385  69.89419       15.35388 6.075938      85.0   35.29163       28.69312 83.77764       18.17492 13.97119 5.315279 23.32895 2.847405 -9.357761      6.029918 0.02 
1 1 1 19  27 1  o 27.32810 1.806499  108.5245       13.71561 2.414004      24.3   108.9714       18.77486 108.0131       20.08493 26.89791 2.527950 26.61338 2.740342 0.2845287      3.728271 0.01 
1 1 1 19  27 2  o 15.74885 2.729299  38.31057       11.57417 11.41218      -123.9 43.72249       15.63492 31.74895       17.21574 16.36581 3.523704 13.59869 4.151215 2.767113       5.445096 0.02 
1 1 1 19  27 3  o 8.844888 3.379509  10.10961       11.63113 9.373147      62.1   0.8134443      13.81230 32.77080       21.56531 7.748482 3.381745 13.60536 4.684757 -5.856874      5.777815 0.01 
1 1 1 19  27 4  o 13.08823 3.162273  27.56351       11.43323 14.69850      86.2   29.09571       14.56695 25.10530       18.45098 13.16536 3.768720 12.24833 4.325678 0.9170332      5.737137 0.02 
1 1 1 19  27 5  o 11.28099 3.547026  20.68723       12.46336 20.91687      -63.9  25.13560       14.10504 4.844960       26.61843 12.28565 3.758883 10.40930 4.612850 1.876347       5.950428 0.02 
1 1 1 19  27 6  o 12.32791 3.307277  24.73740       11.62626 2.999738      124.1  24.23307       14.89069 25.52491       18.60753 12.05366 3.887068 12.31630 4.344494 -0.2626429     5.829573 0.00 
1 1 1 19  27 7  o 8.409043 3.262737  8.599794       10.95966 12.93556      133.0  8.741869       13.93158 8.369104       17.75234 8.947590 3.611730 9.507197 3.980879 -0.5596075     5.375127 0.01 
1 1 1 19  27 8  o 9.645697 4.001303  9.320825       17.69221 15.11278      4.4    0.000000       0.000000 9.320825       17.69221 ?        ?        9.645697 4.001303 ?              ?        0.01 
1 1 1 19  28 0  o 12.01203 2.617515  22.67583       8.535659 13.62204      -152.7 1.242898       14.81832 33.31852       10.44200 7.935104 3.481941 14.60466 2.656912 -6.669558      4.379851 0.02 
1 1 1 19  28 1  o 16.35221 2.996935  42.66825       13.18751 12.56431      -32.6  55.34369       20.43117 33.61615       17.26579 17.67798 4.199282 13.74213 4.149501 3.935848       5.903586 0.03 
1 1 1 19  28 2  o 14.61504 2.966315  34.14484       11.69801 13.03126      127.5  17.83315       15.38291 56.51323       18.01383 10.63092 3.922994 18.38428 3.635958 -7.753359      5.348838 0.03 
1 1 1 19  28 3  o 8.472887 3.262668  9.248930       10.89824 7.763466      -20.3  7.933133       14.20641 11.13067       16.98907 8.783034 3.608707 9.684374 3.958966 -0.9013395     5.356881 0.01 
1 1 1 19  28 4  o 7.064015 3.122007  -0.6233580     12.11370 3.333218      56.5   0.1284206      13.67101 -3.370656      26.13416 7.547406 3.326937 9.478127 4.347867 -1.930720      5.474710 0.00 
1 1 1 19  28 5  o 14.94309 3.286465  36.61459       13.34693 8.579760      129.0  37.70886       15.58984 33.61107       25.82812 14.84626 3.756202 13.39289 5.054884 1.453372       6.297691 0.01 
1 1 1 19  28 6  o 5.447011 2.570881  -9.389972      10.22367 4.641226      22.7   -1.160555      13.10690 -22.17727      16.33822 7.251787 3.223943 6.197215 3.008388 1.054572       4.409558 0.00 
1 1 1 19  29 0  o 16.69279 2.115368  42.11608       9.644448 1.613207      -66.0  11.36802       16.05174 59.48725       12.06501 9.426661 3.850264 19.80328 2.218721 -10.37662      4.443788 0.00 
1 1 1 19  29 1  o 7.796981 2.896326  8.378030       8.409815 2.628589      53.0   11.04635       15.27204 7.216768       10.07495 9.296934 3.771089 7.821810 3.100153 1.475124       4.881809 0.00 
1 1 1 19  29 2  o 12.94073 3.659368  29.18407       13.81772 5.285240      169.0  36.28468       16.23071 10.48627       26.33814 14.23036 3.945276 10.45535 4.612922 3.775008       6.069947 0.01 
1 1 1 19  29 3  o 10.49087 3.606956  18.33575       12.78237 13.56753      -32.4  21.02602       19.10483 16.15545       17.19900 11.18663 4.316618 10.30804 4.061479 0.8785934      5.926956 0.02 
1 1 1 19  29 4  o 15.98530 2.810756  40.60450       12.09517 9.737514      78.8   32.69319       15.77693 51.88288       18.83744 13.55106 3.935354 17.10769 4.011176 -3.556622      5.619301 0.02 
1 1 1 19  30 0  o 12.24117 2.773085  24.53058       9.263525 15.16914      56.8   8.604160       16.50406 31.85589       11.19296 8.915903 3.790997 13.84838 2.981221 -4.932472      4.822793 0.03 
1 1 1 19  30 1  o 7.523537 3.297691  2.051094       13.25852 10.46244      -113.7 5.901872       15.57941 -8.062839      25.24858 8.458300 3.641629 8.641849 4.066875 -0.1835489     5.459023 0.01 
1 1 1 19  30 2  o 15.49023 2.399866  37.37040       10.05050 2.931653      -31.5  10.97109       16.42873 53.15965       12.70541 9.306857 3.857821 18.41595 2.536669 -9.109088      4.617085 0.01 
1 1 1 20  0  0  o 71.51873 2.082983  716.9180       41.54144 37.44902      0.0    716.9180       41.54144 716.9180       41.54144 71.51873 2.082983 71.51873 2.082983 0.000000       0.000000 0.07 
1 1 1 20  0  1  o 100.8883 2.248202  1425.353       63.29942 36.26202      0.0    1425.353       63.29942 1425.353       63.29942 100.8883 2.248202 100.8883 2.248202 0.000000       0.000000 0.10 
1 1 1 20  0  2  o 63.72136 2.154691  569.6763       38.26068 103.8318      0.0    569.6763       38.26068 569.6763       38.26068 63.72136 2.154691 63.72136 2.154691 0.000000       0.000000 0.17 
1 1 1 20  0  3  o 58.23056 2.706311  477.4300       43.81170 45.55659      180.0  477.4300       43.81170 477.4300       43.81170 58.23056 2.706311 58.23056 2.706311 0.000000       0.000000 0.06 
1 1 1 20  0  4  o 95.76884 2.266737  1284.759       60.57402 34.26482      180.0  1284.759       60.57402 1284.759       60.57402 95.76884 2.266737 95.76884 2.266737 0.000000       0.000000 0.08 
1 1 1 20  0  5  o 86.18396 2.264815  1040.973       54.44921 45.94077      0.0    1040.973       54.44921 1040.973       54.44921 86.18396 2.264815 86.18396 2.264815 0.000000       0.000000 0.10 
1 1 1 20  0  6  o 32.10242 3.119251  148.3378       27.32956 13.63386      0.0    148.3378       27.32956 148.3378       27.32956 32.10242 3.119251 32.10242 3.119251 0.000000       0.000000 0.01 
1 1 1 20  0  7  o 100.5795 3.657825  1424.269       102.4794 46.03083      180.0  1424.269       102.4794 1424.269       102.4794 100.5795 3.657825 100.5795 3.657825 0.000000       0.000000 0.12 
1 1 1 20  0  8  o 50.53939 2.426449  359.9894       34.08118 15.49268      180.0  359.9894       34.08118 359.9894       34.08118 50.53939 2.426449 50.53939 2.426449 0.000000       0.000000 0.02 
1 1 1 20  0  9  o 84.10572 2.374725  992.7609       55.70138 27.27487      0.0    992.7609       55.70138 992.7609       55.70138 84.10572 2.374725 84.10572 2.374725 0.000000       0.000000 0.07 
1 1 1 20  0  10 o 22.73686 4.506764  80.69275       25.44085 53.31405      180.0  80.69275       25.44085 80.69275       25.44085 22.73686 4.506764 22.73686 4.506764 0.000000       0.000000 0.04 
1 1 1 20  0  11 o 16.84194 5.840608  52.26568       24.79386 58.08347      0.0    52.26568       24.79386 52.26568       24.79386 16.84194 5.840608 16.84194 5.840608 0.000000       0.000000 0.03 
1 1 1 20  0  13 o 129.0034 3.646101  2352.775       131.1763 5.564511      180.0  2352.775       131.1763 2352.775       131.1763 129.0034 3.646101 129.0034 3.646101 0.000000       0.000000 0.02 
1 1 1 20  0  14 o 40.31934 2.760220  231.7595       30.75328 23.00163      0.0    231.7595       30.75328 231.7595       30.75328 40.31934 2.760220 40.31934 2.760220 0.000000       0.000000 0.03 
1 1 1 20  0  15 o 21.75273 4.372261  74.57427       23.55948 36.79742      180.0  74.57427       23.55948 74.57427       23.55948 21.75273 4.372261 21.75273 4.372261 0.000000       0.000000 0.03 
1 1 1 20  0  16 o 48.44618 3.481150  337.4475       46.54853 19.95913      180.0  337.4475       46.54853 337.4475       46.54853 48.44618 3.481150 48.44618 3.481150 0.000000       0.000000 0.03 
1 1 1 20  0  17 o 49.34665 2.254738  344.6089       30.93773 19.66295      180.0  344.6089       30.93773 344.6089       30.93773 49.34665 2.254738 49.34665 2.254738 0.000000       0.000000 0.03 
1 1 1 20  0  18 o 41.42530 2.257848  243.6441       25.95330 18.65715      0.0    243.6441       25.95330 243.6441       25.95330 41.42530 2.257848 41.42530 2.257848 0.000000       0.000000 0.03 
1 1 1 20  0  19 o 18.25859 5.308635  58.55202       23.50315 9.873892      0.0    58.55202       23.50315 58.55202       23.50315 18.25859 5.308635 18.25859 5.308635 0.000000       0.000000 0.01 
1 1 1 20  0  20 o 21.06368 5.323927  74.95651       27.09209 6.698816      0.0    74.95651       27.09209 74.95651       27.09209 21.06368 5.323927 21.06368 5.323927 0.000000       0.000000 0.00 
1 1 1 20  1  0  o 110.4825 1.630010  1706.852       50.31466 112.9465      64.0   1683.733       70.65955 1730.632       71.66241 109.6776 2.305909 111.1945 2.306733 -1.516899      3.261630 0.33 
1 1 1 20  1  1  o 170.2481 2.388562  4057.757       113.6134 42.81868      -157.6 4032.461       139.3987 4107.808       196.0791 169.6218 2.941483 170.9337 4.105753 -1.311874      5.050696 0.19 
1 1 1 20  1  2  o 118.6514 1.706446  1968.906       56.56873 41.84511      -3.2   1955.633       79.65159 1982.414       80.35355 118.1832 2.412281 118.9892 2.417057 -0.8059311     3.414859 0.13 
1 1 1 20  1  3  o 73.62775 1.521197  757.9990       31.29232 43.09098      44.6   755.7651       44.42934 760.1980       44.08077 73.45219 2.167353 73.66964 2.143937 -0.2174530     3.048587 0.08 
1 1 1 20  1  4  o 67.39068 1.723515  635.6307       32.42419 39.43387      -138.2 616.8395       50.97146 648.4030       42.02276 66.28744 2.758259 68.02319 2.214092 -1.735756      3.536975 0.07 
1 1 1 20  1  5  o 36.83218 1.870646  190.3041       19.18692 49.54417      71.4   188.3954       26.88333 192.2857       27.39266 36.56960 2.649149 36.94454 2.671882 -0.3749466     3.762572 0.05 
1 1 1 20  1  6  o 122.1673 2.099474  2089.606       71.65991 13.89179      151.0  2066.317       128.7233 2100.066       86.26290 121.1157 3.808780 122.4119 2.522259 -1.296150      4.568215 0.04 
1 1 1 20  1  7  o 68.53987 1.619543  657.2576       31.01321 31.81650      51.9   634.4869       43.33326 681.1685       44.40498 67.24944 2.309760 69.68549 2.283839 -2.436050      3.248217 0.06 
1 1 1 20  1  8  o 96.62118 1.988351  1307.712       53.67551 10.54053      177.9  1338.620       64.63387 1239.026       96.35048 97.70063 2.367838 93.66751 3.688962 4.033119       4.383502 0.03 
1 1 1 20  1  9  o 47.22196 1.789185  312.7562       23.56264 30.59199      -159.5 324.5489       33.08151 300.6133       33.56904 48.01916 2.474154 46.18941 2.611915 1.829750       3.597713 0.04 
1 1 1 20  1  10 o 46.11105 1.834941  298.4096       23.59227 10.17165      127.4  303.1418       32.96353 293.4400       33.78049 46.37571 2.553950 45.60753 2.662634 0.7681732      3.689483 0.01 
1 1 1 20  1  11 o 49.16640 2.013506  339.6924       27.60020 10.26050      -3.5   349.3637       35.20639 324.2704       44.45777 49.77671 2.539935 47.78455 3.351288 1.992153       4.205044 0.02 
1 1 1 20  1  12 o 54.16290 1.781970  411.8475       26.92908 25.49014      -179.7 410.2437       37.83897 413.4934       38.33277 53.92466 2.518502 54.13338 2.541607 -0.2087288     3.578075 0.04 
1 1 1 20  1  13 o 31.69024 2.271271  142.0570       19.97634 34.96030      -15.9  166.2028       28.33351 118.1910       28.16882 34.14244 3.000759 28.60452 3.604578 5.537924       4.690154 0.03 
1 1 1 20  1  14 o 22.49335 3.041346  73.06355       18.62383 48.81657      -141.5 53.96869       28.03109 88.15372       24.91890 18.90012 5.163179 24.55810 3.750564 -5.657982      6.381626 0.04 
1 1 1 20  1  15 o 20.72560 3.565072  63.16292       19.89939 16.18214      135.3  63.51729       39.00889 63.03827       23.13611 20.38277 6.253851 20.53952 4.174192 -0.1567497     7.518945 0.01 
1 1 1 20  1  16 o 20.39414 2.595911  59.92030       14.45654 66.34791      34.7   81.31906       20.61869 39.22917       20.27490 23.64536 3.203391 16.12568 4.385329 7.519690       5.430729 0.04 
1 1 1 20  1  17 o 21.21618 2.472489  64.73836       14.38156 25.05444      -144.4 74.08380       20.09524 54.92611       20.59101 22.48358 3.296933 19.09801 3.987952 3.385571       5.174314 0.02 
1 1 1 20  1  18 o 18.33247 2.903466  49.20717       14.37640 5.847814      7.8    40.75343       23.57113 54.21473       18.14133 16.33705 4.828442 19.07440 3.534258 -2.737354      5.983714 0.00 
1 1 1 20  1  19 o 33.50342 2.354863  160.3898       21.90235 47.39501      -153.3 163.7967       31.14253 157.0554       30.80935 33.47326 3.376088 32.75348 3.416972 0.7197876      4.803506 0.05 
1 1 1 20  1  20 o 41.17208 2.255757  241.6999       25.84898 26.97071      30.7   256.8573       36.88132 227.0657       36.23910 42.04388 3.162924 39.44005 3.319519 2.603836       4.585116 0.03 
1 1 1 20  2  0  o 179.6369 3.057887  4523.704       153.4715 20.41837      99.4   4523.704       153.4715 0.000000       0.000000 179.6369 3.057887 ?        ?        ?              ?        0.10 
1 1 1 20  2  1  o 68.06862 1.480275  647.8006       28.15141 75.08825      -75.9  628.5151       39.05473 668.6582       40.61533 66.98730 2.089304 69.09396 2.106428 -2.106651      2.966855 0.13 
1 1 1 20  2  2  f 45.20530 1.571700  286.0956       19.82023 16.31069      -67.2  290.2374       27.50075 281.6187       28.59110 45.48700 2.170206 44.79412 2.292163 0.6928787      3.156549 0.02 
1 1 1 20  2  3  o 31.21728 1.906955  136.8425       16.55272 75.82340      90.8   130.3547       22.90602 143.9333       23.94679 30.38038 2.727648 31.93769 2.709235 -1.557308      3.844479 0.06 
1 1 1 20  2  4  o 95.43166 1.604619  1273.632       42.78340 33.11710      -106.7 1271.293       60.24322 1276.011       60.76994 95.29219 2.262768 95.46741 2.278363 -0.1752167     3.211083 0.08 
1 1 1 20  2  5  o 46.08522 2.466946  298.3789       31.64802 39.92751      -138.5 0.000000       0.000000 298.3789       31.64802 ?        ?        46.08522 2.466946 ?              ?        0.05 
1 1 1 20  2  6  o 66.77647 1.595418  623.7348       29.76519 24.01495      -20.3  656.1204       42.24841 591.8174       41.94195 68.41098 2.213327 64.95741 2.314749 3.453575       3.202637 0.04 
1 1 1 20  2  7  o 65.65233 1.625042  603.0696       29.80751 46.75862      51.2   611.3131       41.69452 594.4525       42.62938 66.01205 2.264062 65.08380 2.348214 0.9282455      3.261914 0.08 
1 1 1 20  2  8  o 60.74814 1.680168  516.9432       28.48913 34.47514      91.7   526.8058       39.90598 506.6919       40.68475 61.24726 2.336348 60.05188 2.429921 1.195385       3.370910 0.06 
1 1 1 20  2  9  o 65.50969 1.673193  601.2670       30.59896 35.29536      -152.5 618.7202       43.25256 583.7802       43.29440 66.36259 2.336446 64.44763 2.408679 1.914963       3.355698 0.07 
1 1 1 20  2  10 o 62.64741 2.338451  551.8120       40.85820 44.93716      86.2   551.8120       40.85820 0.000000       0.000000 62.64741 2.338451 ?        ?        ?              ?        0.09 
1 1 1 20  2  11 f 17.63083 3.500129  45.49249       16.63283 47.72421      -74.3  62.77082       22.80316 25.84834       24.31424 20.66682 4.094036 14.18573 4.969237 6.481091       6.438513 0.03 
1 1 1 20  2  13 o 23.54664 2.801503  79.41837       18.06931 3.131468      60.2   104.8826       25.67020 54.41058       25.43909 26.94561 3.491846 19.05059 4.786206 7.895025       5.924590 0.00 
1 1 1 20  2  14 o 24.25155 3.308577  85.21514       21.83376 23.04194      -122.5 93.27072       43.50634 82.50330       25.24270 24.52249 6.312754 23.68015 3.954779 0.8423424      7.449237 0.02 
1 1 1 20  2  15 o 45.68939 1.986960  294.5339       25.30322 28.66979      26.8   284.3573       39.56574 301.5763       32.91383 44.54098 3.200767 46.08224 2.566571 -1.541264      4.102706 0.04 
1 1 1 20  2  16 o 51.32745 1.605539  370.6444       22.99571 24.04773      107.9  382.8815       32.33792 358.1264       32.70692 51.99915 2.231087 50.25428 2.335853 1.744873       3.230164 0.04 
1 1 1 20  2  17 o 34.53561 1.822888  168.5904       17.52658 20.37385      172.4  158.0798       24.32285 179.9421       25.27736 33.22345 2.642094 35.48269 2.567148 -2.259235      3.683872 0.02 
1 1 1 20  2  18 f 10.40124 3.618825  14.33606       12.88226 15.58797      14.7   -1.848418      20.87253 24.29438       16.37263 9.568986 4.167016 12.89347 4.066967 -3.324485      5.822735 0.01 
1 1 1 20  2  19 o 32.10032 2.444778  147.5748       21.76108 8.934480      -30.7  139.1995       30.21814 156.5970       31.36344 30.74143 3.585540 32.66906 3.490187 -1.927624      5.003749 0.01 
1 1 1 20  2  20 o 25.33212 3.995808  96.55544       27.34421 2.487431      -111.5 96.55544       27.34421 0.000000       0.000000 25.33212 3.995808 ?        ?        ?              ?        0.00 
1 1 1 20  3  0  o 81.23901 1.761546  923.0549       39.98245 60.25421      -68.2  917.1894       47.80054 936.7177       72.95359 80.93166 2.115808 81.66386 3.203682 -0.7322006     3.839299 0.13 
1 1 1 20  3  1  o 88.55447 1.794994  1096.868       44.41036 55.88894      86.2   1084.943       52.93541 1125.207       81.60628 88.04735 2.151886 89.50056 3.269017 -1.453217      3.913705 0.13 
1 1 1 20  3  2  o 68.39381 1.495672  654.0497       28.58012 19.32377      -21.1  647.6870       39.55680 660.9987       41.33887 67.99934 2.084581 68.68872 2.156755 -0.6893845     2.999512 0.03 
1 1 1 20  3  3  o 71.06902 1.842790  707.0344       36.55951 69.14809      -124.0 767.7075       71.82108 685.8145       42.47425 73.86560 3.490028 69.96494 2.175517 3.900665       4.112562 0.12 
1 1 1 20  3  4  o 85.78991 1.575270  1029.269       37.75739 38.92582      82.8   1067.435       54.36819 993.7137       52.47608 87.28963 2.231144 84.21929 2.232143 3.070335       3.156020 0.08 
1 1 1 20  3  5  o 50.67189 1.647634  359.5310       23.29491 126.4248      -43.3  355.0796       32.61286 364.1678       33.28539 50.29789 2.327056 50.93700 2.345181 -0.6391144     3.303796 0.17 
1 1 1 20  3  6  o 39.51364 1.855896  218.9902       20.43132 14.05234      61.9   245.8299       28.62504 191.1166       29.17119 41.81018 2.461381 36.79799 2.859828 5.012192       3.773196 0.01 
1 1 1 20  3  7  o 68.56847 1.627767  657.8726       31.18370 26.72107      -27.2  636.8032       43.16812 680.8657       45.09585 67.36815 2.296854 69.65938 2.320346 -2.291229      3.264895 0.05 
1 1 1 20  3  8  o 131.0032 1.861731  2403.506       68.14114 21.13673      -170.6 2481.657       98.17249 2330.854       94.65594 132.9451 2.643057 128.8458 2.629461 4.099304       3.728245 0.08 
1 1 1 20  3  9  o 43.65472 2.003401  267.6738       24.36972 29.94557      138.1  265.9759       31.00905 270.4164       39.40988 43.44026 2.566402 43.68633 3.252187 -0.2460670     4.142842 0.04 
1 1 1 20  3  10 o 13.53025 3.984689  26.39401       16.07667 31.01666      16.8   32.84058       21.58527 18.36289       24.09248 15.15650 4.652371 13.03135 4.889897 2.125140       6.749493 0.01 
1 1 1 20  3  11 o 66.16612 2.005244  614.8346       37.02646 39.99678      -54.5  613.2895       43.17369 619.1312       71.99525 66.01881 2.344394 65.90654 3.927705 0.1122742      4.574172 0.09 
1 1 1 20  3  12 o 40.26674 1.954251  228.1422       21.91991 47.26001      102.9  221.1993       29.65688 236.5020       32.54255 39.51773 2.702366 40.83258 2.870851 -1.314842      3.942660 0.06 
1 1 1 20  3  13 o 42.69241 2.365904  257.5585       28.10974 47.14822      -169.0 286.4580       56.16997 247.9026       32.46788 44.35799 4.598981 41.78662 2.797140 2.571369       5.382808 0.06 
1 1 1 20  3  14 o 31.07034 2.245685  136.7978       19.36267 5.146273      -14.7  134.7288       26.74300 139.0774       28.07115 30.61867 3.172068 31.08385 3.281806 -0.4651794     4.564238 0.01 
1 1 1 20  3  15 o 30.03189 2.166658  127.8736       18.05737 27.12224      60.6   138.6431       24.82891 115.7815       26.30929 31.10530 2.890072 28.26036 3.400358 2.844948       4.462617 0.03 
1 1 1 20  3  16 o 15.17757 3.537934  34.42915       14.72431 33.01321      -16.8  17.69737       21.85069 48.34655       19.92844 12.38840 4.655108 17.91015 4.074696 -5.521756      6.186532 0.02 
1 1 1 20  3  17 f 6.336961 2.914479  -8.447412      11.84804 32.15514      -108.9 -25.67428      16.06899 12.07461       17.53863 6.205216 3.005474 10.76373 4.140490 -4.558511      5.116300 0.01 
1 1 1 20  3  18 o 33.87873 2.319647  163.7083       21.82386 35.84204      36.2   173.5172       30.33082 153.1786       31.42547 34.58065 3.174752 32.32860 3.536888 2.252045       4.752749 0.04 
1 1 1 20  3  19 o 24.18162 2.363729  83.95039       15.76589 27.05819      111.0  87.21691       26.41539 82.14291       19.64948 24.05107 4.076517 23.71340 3.035336 0.3376713      5.082446 0.02 
1 1 1 20  3  20 o 16.89805 4.854143  44.47738       24.12561 33.12646      -97.8  44.47738       24.12561 0.000000       0.000000 16.89805 4.854143 ?        ?        ?              ?        0.02 
1 1 1 20  4  0  o 66.98672 1.463666  627.3769       27.39312 45.44218      -67.1  607.3189       38.66446 647.5919       38.81544 65.84383 2.104476 67.99918 2.045427 -2.155342      2.934722 0.08 
1 1 1 20  4  1  o 59.94985 1.483470  502.5118       24.84721 105.0539      -126.1 502.7245       34.95998 502.2946       35.32133 59.89969 2.092199 59.87210 2.114874 0.2759552E-01  2.974893 0.17 
1 1 1 20  4  2  o 13.15092 5.102511  15.45298       26.80372 24.26335      47.7   -41.63190      41.75649 55.45827       34.95603 11.28571 5.285294 19.67492 5.896041 -8.389206      7.918184 0.01 
1 1 1 20  4  3  o 34.46708 2.212646  166.9813       21.19470 50.47924      -77.7  174.5360       24.23691 142.4269       43.69495 35.21441 2.479309 31.35466 5.167787 3.859747       5.731753 0.04 
1 1 1 20  4  4  o 105.9210 1.664340  1569.269       49.25327 25.58987      174.4  1620.045       70.42209 1520.648       68.91176 107.5539 2.343538 104.1996 2.367100 3.354332       3.330966 0.07 
1 1 1 20  4  5  o 77.06870 1.583013  830.7645       34.08579 51.95626      36.9   843.8893       47.80396 817.1902       48.61546 77.59836 2.207202 76.35147 2.281569 1.246887       3.174476 0.11 
1 1 1 20  4  6  o 70.23253 1.602886  690.0497       31.45226 63.35840      160.8  727.9147       45.03022 653.9799       43.94988 72.05009 2.239682 68.28131 2.307115 3.768776       3.215425 0.12 
1 1 1 20  4  7  o 73.29929 1.609915  751.8102       32.96959 43.75206      -113.4 807.3373       46.81951 697.1914       46.43496 75.86977 2.211112 70.47948 2.361485 5.390289       3.235063 0.09 
1 1 1 20  4  8  f 24.54999 2.923934  85.91732       19.66168 32.38309      61.3   55.38188       24.42268 142.1596       33.14535 19.37568 4.583691 31.49756 3.846154 -12.12188      5.983571 0.02 
1 1 1 20  4  9  o 64.81445 1.679451  588.6833       30.38673 13.62551      123.5  607.6365       42.68378 569.2070       43.26886 65.75668 2.327005 63.62194 2.438724 2.134747       3.370805 0.03 
1 1 1 20  4  10 o 71.64246 1.663888  718.9733       33.30469 49.74429      -51.0  773.4245       47.65734 666.9970       46.56166 74.17791 2.302346 68.85667 2.424095 5.321236       3.343207 0.11 
1 1 1 20  4  11 o 44.40530 1.896337  277.0788       23.47254 54.72228      149.2  259.1478       31.49485 299.4825       35.20444 42.82108 2.645433 46.02399 2.750350 -3.202911      3.816116 0.08 
1 1 1 20  4  12 o 36.76149 3.642932  193.9092       36.92423 18.91113      3.1    228.9754       54.11339 163.3575       50.51012 39.54439 5.010178 33.08449 5.668218 6.459900       7.565090 0.02 
1 1 1 20  4  13 o 54.41298 1.709054  415.9257       25.94957 21.09735      -128.3 404.8157       35.10359 429.3118       38.53201 53.54686 2.352164 55.10648 2.509281 -1.559616      3.439356 0.04 
1 1 1 20  4  14 o 41.13668 1.911033  238.5518       21.90381 33.05980      94.9   227.9112       29.67711 251.2843       32.46342 40.03424 2.668491 42.01414 2.781246 -1.979900      3.854371 0.05 
1 1 1 20  4  15 o 59.09267 1.621762  490.9525       26.74981 24.94140      -38.2  464.6398       36.49771 521.4912       39.31960 57.30500 2.284195 60.70179 2.322730 -3.396790      3.257702 0.05 
1 1 1 20  4  16 o 8.905919 3.484992  7.156032       12.58854 32.03574      35.3   15.70447       17.17667 -2.763512      18.50298 11.35516 4.152899 8.942242 3.908178 2.412923       5.702668 0.01 
1 1 1 20  4  17 o 22.83073 2.597007  75.12270       16.27139 9.376815      -10.8  68.61623       24.52630 80.23771       21.74616 21.27641 4.274455 23.34976 3.436061 -2.073347      5.484294 0.01 
1 1 1 20  4  18 o 20.40267 2.608981  60.28986       14.53214 26.07522      -92.3  48.27772       23.43667 67.79295       18.52279 17.67228 4.675208 21.48075 3.182489 -3.808475      5.655600 0.02 
1 1 1 20  4  19 o 9.914569 3.673809  11.63157       13.51538 34.31004      -179.4 0.3901558E-01  22.33949 18.32450       16.97430 10.06216 4.346602 11.72522 4.148234 -1.663056      6.008394 0.01 
1 1 1 20  5  0  o 30.59201 1.795640  131.3602       15.28003 33.09345      158.4  144.0680       21.43580 118.2326       21.78694 31.98474 2.416635 28.92051 2.728623 3.064232       3.644929 0.03 
1 1 1 20  5  1  o 63.72197 1.823219  568.4960       32.42590 69.09743      3.3    581.1278       65.31953 564.3652       37.35348 64.21310 3.656005 63.46587 2.109521 0.7472382      4.220954 0.12 
1 1 1 20  5  2  o 72.42664 1.513383  733.5090       30.62373 35.86306      129.5  730.0070       43.20126 737.0461       43.41653 72.18608 2.144440 72.53355 2.144779 -0.3474655     3.032936 0.07 
1 1 1 20  5  3  o 160.1862 2.353441  3593.344       105.3269 50.62832      -114.6 3599.488       128.4356 3580.725       184.0560 160.2276 2.869045 159.4445 4.135199 0.7831116      5.033020 0.21 
1 1 1 20  5  4  o 116.2899 2.013486  1892.841       65.41862 44.93102      38.6   1842.373       77.61365 2016.664       121.5713 114.6790 2.422386 119.7143 3.638973 -5.035294      4.371508 0.14 
1 1 1 20  5  5  o 104.0546 1.669710  1514.741       48.54150 69.14249      -134.1 1499.822       67.45809 1530.760       69.90329 103.4689 2.333530 104.5228 2.393732 -1.053932      3.342950 0.18 
1 1 1 20  5  6  o 48.80043 1.718333  333.6756       23.39180 52.32394      117.4  338.6813       31.94451 327.8883       34.34812 49.10410 2.335145 48.28728 2.555100 0.8168144      3.461422 0.07 
1 1 1 20  5  7  o 81.71120 1.652912  934.4571       37.73481 16.37522      -78.0  1027.745       54.07107 845.8870       52.68602 85.59313 2.263062 77.62003 2.432469 7.973106       3.322402 0.04 
1 1 1 20  5  8  o 62.62127 1.650457  549.3848       28.85082 62.32993      -41.4  568.4108       40.32965 529.4420       41.28973 63.61585 2.272724 61.37226 2.412715 2.243587       3.314584 0.12 
1 1 1 20  5  9  f 59.79283 1.847583  501.4730       30.82779 26.31652      119.2  520.2077       47.10086 487.4330       40.77442 60.74581 2.782638 58.85185 2.485396 1.893959       3.730988 0.05 
1 1 1 20  5  10 o 36.66347 1.998570  189.1068       20.39476 30.89168      91.6   214.1419       27.73351 159.6243       30.09623 38.93801 2.563556 33.46703 3.259998 5.470978       4.147217 0.04 
1 1 1 20  5  11 o 57.52615 2.146691  465.4590       34.44159 59.64474      -118.9 477.8120       65.81312 460.7999       40.41806 57.77077 4.104221 57.15987 2.537214 0.6108971      4.825151 0.11 
1 1 1 20  5  13 o 49.80723 2.063879  349.6017       28.65797 3.671949      161.2  333.2063       32.71260 403.7148       59.42992 48.54349 2.419604 52.89533 4.052252 -4.351841      4.719664 0.01 
1 1 1 20  5  14 o 69.01834 1.648324  669.0517       31.78469 10.58112      81.7   688.1508       44.09886 648.4030       45.85312 69.79412 2.264503 67.68959 2.428514 2.104530       3.320490 0.03 
1 1 1 20  5  15 o 29.38518 2.090447  122.4090       17.05035 28.82571      -81.8  129.6569       23.24862 113.9734       25.08119 30.07812 2.798643 28.05476 3.260529 2.023354       4.296912 0.03 
1 1 1 20  5  16 o 6.412195 2.947212  -8.558796      12.08909 42.51104      -91.2  -5.119339      15.83995 -13.35713      18.70915 7.961455 3.541523 7.915060 3.648274 0.4639578E-01  5.084515 0.01 
1 1 1 20  5  17 o 34.47277 1.947830  168.3895       18.68391 50.38023      146.9  140.3453       29.37807 187.4366       24.21122 30.98386 3.452301 36.24554 2.404437 -5.261679      4.207100 0.06 
1 1 1 20  5  18 o 19.61701 2.736730  56.03590       14.59173 41.99738      -113.7 83.13011       23.95002 40.04169       18.40132 23.60922 3.756633 16.19517 4.071695 7.414051       5.539945 0.03 
1 1 1 20  5  19 o 38.40581 3.513749  216.3713       37.28592 49.82043      51.7   0.000000       0.000000 216.3713       37.28592 ?        ?        38.40581 3.513749 ?              ?        0.06 
1 1 1 20  5  20 o 27.86181 3.715106  115.5572       28.19947 11.72394      -169.7 115.5572       28.19947 0.000000       0.000000 27.86181 3.715106 ?        ?        ?              ?        0.01 
1 1 1 20  6  0  o 157.3532 2.254784  3466.525       99.12684 43.74286      131.2  3433.677       167.3232 3484.289       123.0436 156.2796 3.832156 157.6626 2.793313 -1.382996      4.742153 0.19 
1 1 1 20  6  1  o 154.4794 1.959211  3339.344       84.55956 38.86814      114.3  3343.465       120.0012 3335.280       119.1736 154.4416 2.781062 154.2554 2.765214 0.1861420      3.921826 0.16 
1 1 1 20  6  2  o 71.82432 1.526582  721.4003       30.63392 16.42413      99.4   732.8295       43.63592 710.2932       43.01653 72.32109 2.162002 71.19909 2.164985 1.122002       3.059643 0.03 
1 1 1 20  6  3  o 37.72395 1.760659  199.5241       18.50562 13.39300      22.5   186.1634       24.81097 216.2762       27.78213 36.37112 2.456012 39.20452 2.550245 -2.833405      3.540585 0.01 
1 1 1 20  6  4  o 65.40564 1.848379  599.1183       33.74282 60.93446      127.0  645.6006       40.61639 495.5723       60.62111 67.86835 2.144711 59.24485 3.680548 8.623501       4.259838 0.11 
1 1 1 20  6  5  o 35.36755 2.482296  176.1968       24.37265 52.29141      -90.8  176.1968       24.37265 0.000000       0.000000 35.36755 2.482296 ?        ?        ?              ?        0.05 
1 1 1 20  6  6  o 45.62922 1.713424  291.8035       21.80453 52.32994      4.8    289.4307       29.12368 294.8301       32.89146 45.38290 2.304449 45.77099 2.582542 -0.3880882     3.461215 0.07 
1 1 1 20  6  7  o 74.13346 1.613207  769.2183       33.41299 33.27674      174.1  758.4177       46.00769 781.2731       48.60546 73.51115 2.242718 74.59714 2.335002 -1.085991      3.237594 0.08 
1 1 1 20  6  8  o 82.76690 1.633217  959.1531       37.76689 28.44240      45.1   958.3482       52.56335 960.0121       54.29988 82.61172 2.279533 82.66936 2.353345 -0.5764771E-01 3.276355 0.08 
1 1 1 20  6  9  o 14.14580 4.663061  27.38205       21.37040 36.46023      67.1   45.73779       45.02881 22.04565       24.27889 18.89503 6.748978 13.60643 4.943274 5.288604       8.365684 0.02 
1 1 1 20  6  10 o 19.48437 3.333761  55.13221       17.49617 39.02042      -100.9 73.56242       23.97786 34.14514       25.58711 22.43836 3.970029 15.64636 5.099283 6.791999       6.462493 0.03 
1 1 1 20  6  11 o 111.2589 1.770966  1736.043       55.04978 27.33232      41.8   1769.750       77.73669 1702.135       77.96811 112.1216 2.481566 109.9394 2.538358 2.182274       3.549850 0.10 
1 1 1 20  6  12 o 61.20620 1.680565  525.9301       28.71113 14.30749      127.6  514.0864       38.67249 540.4752       42.85644 60.38279 2.296521 61.86710 2.484447 -1.484306      3.383265 0.03 
1 1 1 20  6  13 o 60.74611 1.667439  518.4201       28.27276 24.29053      172.7  510.3110       38.57254 527.8349       41.56205 60.11520 2.300835 61.09962 2.439617 -0.9844246     3.353442 0.05 
1 1 1 20  6  14 o 28.68097 2.226265  116.7784       17.69985 23.35644      -34.1  97.40110       22.84646 145.8695       27.99318 25.93994 3.221593 31.82782 3.190993 -5.887884      4.534434 0.02 
1 1 1 20  6  15 o 23.28927 2.372504  77.53538       15.22205 43.02651      176.0  93.06052       20.52016 58.53860       22.69880 25.39171 2.947217 19.70776 4.247746 5.683945       5.170052 0.04 
1 1 1 20  6  16 o 36.47069 1.774143  187.8339       18.02347 39.12440      -64.0  211.5698       24.85475 161.5104       26.17450 38.56909 2.317216 33.53047 2.820121 5.038620       3.650010 0.05 
1 1 1 20  6  17 o 23.22199 2.344615  77.33005       15.00373 42.61099      100.9  80.93393       23.81860 74.95938       19.31820 23.30553 3.787978 22.63144 3.139682 0.6740932      4.919999 0.03 
1 1 1 20  6  18 o 18.57608 3.697239  51.98231       18.51357 9.648673      -154.4 0.000000       0.000000 51.98231       18.51357 ?        ?        18.57608 3.697239 ?              ?        0.01 
1 1 1 20  6  20 o 30.09980 3.525317  133.9287       29.08541 16.26213      -3.7   133.9287       29.08541 0.000000       0.000000 30.09980 3.525317 ?        ?        ?              ?        0.02 
1 1 1 20  7  0  o 70.86478 1.482112  702.2355       29.34420 72.98758      83.2   696.7396       41.69041 707.6317       41.31013 70.51801 2.118449 71.07108 2.082675 -0.5530624     2.970751 0.15 
1 1 1 20  7  1  o 76.26724 1.663790  813.6022       35.45253 74.77834      -55.5  791.5789       56.70465 827.7355       45.42556 75.10072 2.706915 76.86748 2.117194 -1.766754      3.436553 0.16 
1 1 1 20  7  2  o 36.75151 1.737295  189.3738       17.78805 32.66130      60.7   187.9873       24.33331 190.9650       26.06845 36.55603 2.395692 36.82888 2.549200 -0.2728500     3.498252 0.03 
1 1 1 20  7  3  o 118.7599 1.734647  1973.280       57.55619 77.99054      137.6  2068.003       83.78247 1888.627       79.20385 121.4813 2.468499 116.0971 2.441822 5.384178       3.472172 0.26 
1 1 1 20  7  4  o 118.0110 1.993080  1949.715       65.71400 60.79707      -93.3  1911.232       79.92129 2030.032       115.4600 116.7757 2.449623 120.1096 3.444227 -3.333900      4.226506 0.19 
1 1 1 20  7  5  o 70.16403 1.594466  688.7826       31.25651 35.55635      -137.3 692.5330       43.28933 684.6979       45.17791 70.27065 2.207675 69.85752 2.317949 0.4131241      3.201050 0.07 
1 1 1 20  7  6  o 59.01860 1.883695  488.2798       31.02086 76.96661      31.5   508.3589       36.72517 438.2807       57.95274 60.18510 2.187697 55.61816 3.751410 4.566933       4.342706 0.13 
1 1 1 20  7  7  o 27.30691 2.654758  105.7313       19.99854 64.25497      139.8  114.0616       22.37496 72.64574       44.59149 28.33884 2.865302 22.24493 6.657635 6.093912       7.248039 0.06 
1 1 1 20  7  8  o 80.62810 2.001543  911.4724       45.08812 24.49925      -85.1  901.9608       86.22750 915.0518       52.89575 79.71427 3.883360 80.69712 2.348628 -0.9828491     4.538341 0.06 
1 1 1 20  7  9  o 58.85814 1.662473  485.7116       27.31095 43.90410      -93.4  462.6284       36.52262 514.9924       41.13437 57.34791 2.284037 60.48258 2.439246 -3.134670      3.341668 0.09 
1 1 1 20  7  10 o 43.76777 1.798985  269.0670       21.95160 31.20209      9.7    258.7524       29.01109 282.8823       33.57510 42.82143 2.434925 44.72978 2.699202 -1.908344      3.635182 0.05 
1 1 1 20  7  11 o 49.50267 1.769399  344.2107       24.43241 16.58724      127.0  367.9727       33.26161 316.3647       36.00670 51.08263 2.336744 47.27221 2.737972 3.810417       3.599564 0.03 
1 1 1 20  7  12 o 59.63403 1.876017  500.0615       31.21771 12.31794      -142.9 556.6834       47.95792 458.4288       41.12304 62.69310 2.744628 56.92396 2.592512 5.769142       3.775460 0.03 
1 1 1 20  7  13 f 28.82223 2.419119  118.1358       19.30071 21.72697      78.6   146.8621       24.23067 68.27249       31.92391 32.08617 2.728806 21.13427 5.390298 10.95190       6.041664 0.02 
1 1 1 20  7  14 o 16.15487 3.257111  38.56661       14.19285 8.953838      -101.8 46.69405       18.60036 27.23958       21.95849 17.67081 3.874502 13.99450 4.729224 3.676305       6.113700 0.01 
1 1 1 20  7  15 o 16.58547 3.112216  40.54414       13.89187 29.73150      168.8  33.68016       18.22152 50.07121       21.46723 14.97744 4.190625 18.17692 4.295619 -3.199480      6.001140 0.02 
1 1 1 20  7  16 o 24.37560 2.901826  86.09877       19.37479 9.796666      -157.8 89.08844       23.39851 79.57803       34.55613 24.60677 3.502236 22.48850 5.537313 2.118267       6.551908 0.01 
1 1 1 20  7  17 o 35.24557 2.425157  177.5515       23.73558 33.80165      30.7   0.000000       0.000000 177.5515       23.73558 ?        ?        35.24557 2.425157 ?              ?        0.04 
1 1 1 20  7  18 o 23.42498 2.936567  80.06186       18.79778 24.71615      101.8  67.35583       24.48191 98.31239       29.34121 20.95466 4.325154 25.44756 4.278532 -4.492891      6.083814 0.02 
1 1 1 20  7  19 o 6.548231 3.113000  -18.30565      15.51645 48.17390      -76.3  -29.40969      19.73896 -0.3471871     25.10258 6.946675 3.356462 10.54764 4.581740 -3.600961      5.679628 0.01 
1 1 1 20  7  20 o 12.95648 4.239980  24.57351       17.68138 22.83519      109.3  31.66316       22.68007 13.58766       28.23248 14.56549 4.803932 12.58148 5.118493 1.984011       7.019739 0.01 
1 1 1 20  8  0  o 48.22469 1.535236  325.5779       20.65863 39.58204      -31.3  313.3600       28.91844 338.3115       29.52236 47.25615 2.196318 49.10915 2.156942 -1.853004      3.078346 0.06 
1 1 1 20  8  1  o 57.54662 1.528333  463.4731       24.55071 42.58508      115.0  475.9875       34.83340 451.1205       34.60760 58.26739 2.143385 56.71847 2.188021 1.548923       3.062930 0.07 
1 1 1 20  8  2  o 54.71402 1.675892  419.1971       25.58839 43.95424      -53.3  402.9509       38.68320 431.8364       34.11979 53.55177 2.593168 55.48554 2.205371 -1.933773      3.404142 0.07 
1 1 1 20  8  3  o 45.26752 1.859740  287.2827       23.47059 10.31047      138.4  282.8225       28.64759 296.3885       40.93343 44.87223 2.292671 45.82018 3.217962 -0.9479485     3.951154 0.01 
1 1 1 20  8  4  o 47.57375 1.662681  317.0761       22.06576 27.47399      -51.5  313.3530       30.13330 321.3809       32.40140 47.23226 2.290306 47.81826 2.433264 -0.5860062     3.341598 0.04 
1 1 1 20  8  5  o 71.46230 1.580291  714.6069       31.55186 23.35991      78.4   706.2830       43.04501 724.2722       46.38397 70.95862 2.173799 71.83791 2.314037 -0.8792877     3.174928 0.05 
1 1 1 20  8  6  o 37.50845 2.408651  198.2172       25.10801 24.62951      163.6  198.2172       25.10801 0.000000       0.000000 37.50845 2.408651 ?        ?        ?              ?        0.03 
1 1 1 20  8  7  o 19.48092 5.523313  55.90933       31.43717 32.38906      -82.9  83.05372       50.05918 38.23259       40.39660 23.66208 7.047397 17.62883 6.380361 6.033251       9.506566 0.02 
1 1 1 20  8  8  o 43.53319 2.081903  266.4849       25.24825 38.75773      -68.0  287.3098       29.37464 207.5866       49.40052 45.16870 2.335617 37.84184 4.778861 7.326870       5.319080 0.06 
1 1 1 20  8  9  o 19.02621 2.926225  52.19985       15.05745 34.91553      107.0  42.18326       18.81903 70.02177       25.10236 16.89359 4.041478 21.81079 4.272286 -4.917208      5.880984 0.02 
1 1 1 20  8  10 f 66.11936 1.631189  612.7728       30.13309 8.420218      -88.2  646.6539       41.77547 576.0258       43.50646 67.79263 2.208554 63.92793 2.440341 3.864704       3.291348 0.02 
1 1 1 20  8  11 o 63.21885 1.650538  560.9409       29.12804 22.09609      93.8   586.7572       40.24902 532.5514       42.20725 64.53288 2.235733 61.41921 2.464648 3.113674       3.327610 0.05 
1 1 1 20  8  12 o 42.99535 1.951697  260.4670       23.38357 29.57240      -31.2  263.6152       28.12572 253.4198       42.08079 43.17462 2.340405 41.97227 3.623941 1.202347       4.313982 0.04 
1 1 1 20  8  13 o 28.18448 2.442266  113.1437       19.04191 26.67750      129.9  108.3002       26.42637 118.3744       27.46214 27.27958 3.551517 28.54892 3.517249 -1.269339      4.998431 0.03 
1 1 1 20  8  14 o 31.67869 1.988599  142.0158       17.51172 13.36643      -121.9 150.1625       23.34571 131.5348       26.47995 32.43415 2.597992 30.17556 3.189069 2.258598       4.113359 0.02 
1 1 1 20  8  15 o 44.95951 1.650641  284.8070       20.69890 36.10649      33.3   301.7231       28.35082 265.4967       30.29070 46.12411 2.206419 43.15912 2.523039 2.964993       3.351717 0.06 
1 1 1 20  8  17 o 31.18874 2.474744  139.4573       21.38781 30.87034      26.1   163.6439       29.06597 110.8974       31.58463 33.55143 3.137095 27.07697 4.320168 6.474461       5.339028 0.04 
1 1 1 20  8  18 o 6.403808 3.056510  -19.23288      15.26712 13.82583      -120.8 -31.35760      19.27085 1.204460       25.01941 6.711063 3.260009 10.70045 4.610985 -3.989388      5.647021 0.00 
1 1 1 20  9  0  o 51.37405 1.525726  369.4663       21.87509 95.30336      2.5    368.2017       30.84230 370.7465       31.03066 51.23238 2.159566 51.40887 2.165288 -0.1764870     3.058136 0.15 
1 1 1 20  9  1  o 81.34298 1.537838  925.5049       34.94953 84.77050      -139.1 946.5895       49.84519 905.1149       49.01741 82.18332 2.172751 80.35994 2.185261 1.823380       3.081592 0.21 
1 1 1 20  9  2  o 21.42740 2.574658  65.29712       15.10505 41.01974      -30.9  66.04013       19.78737 64.25947       23.38377 21.41016 3.423191 20.98913 4.134733 0.4210281      5.367891 0.03 
1 1 1 20  9  3  o 53.17418 1.594500  395.9529       23.66166 43.80896      58.5   403.2295       32.47439 387.7179       34.54698 53.60539 2.172815 52.54110 2.359443 1.064293       3.207506 0.07 
1 1 1 20  9  4  o 55.73996 1.732139  435.3164       26.94218 3.717094      53.5   465.7807       40.85165 411.8656       35.84197 57.56232 2.546460 54.14445 2.375117 3.417862       3.482189 0.01 
1 1 1 20  9  5  o 41.15104 1.780650  237.5669       20.42401 40.60934      153.5  253.9045       27.37717 217.0624       30.67039 42.48479 2.315200 39.20192 2.819103 3.282879       3.647943 0.05 
1 1 1 20  9  6  o 54.81105 2.134633  421.9686       32.62654 57.48267      -96.0  424.5308       65.30039 421.1162       37.66480 54.52429 4.321952 54.70525 2.470689 -0.1809654     4.978310 0.11 
1 1 1 20  9  7  o 28.05172 2.162554  111.0703       16.81798 31.64616      -0.9   122.0962       21.54088 93.85600       26.91536 29.34618 2.655974 25.45148 3.909957 3.894699       4.726728 0.03 
1 1 1 20  9  8  o 17.92347 3.456287  46.94650       16.68053 24.59406      146.1  48.53603       18.37327 39.49301       39.78624 18.18018 3.742046 17.65411 6.339448 0.5260677      7.361488 0.02 
1 1 1 20  9  9  f 46.80231 2.018275  308.0756       26.32913 23.15407      81.0   322.5989       30.24151 262.5865       53.52094 47.85286 2.268417 42.59285 4.568877 5.260002       5.101015 0.04 
1 1 1 20  9  10 o 48.89106 1.706635  335.6647       23.27633 20.62529      -174.5 344.1030       31.12545 324.9582       35.06009 49.40630 2.260867 47.93256 2.628067 1.473743       3.466736 0.04 
1 1 1 20  9  11 o 72.74274 1.838067  743.7250       37.32621 28.50078      -68.7  751.8818       45.37336 726.6484       65.65111 73.03730 2.226141 71.42107 3.298980 1.616234       3.979820 0.08 
1 1 1 20  9  12 o 58.62978 1.675022  483.1558       27.40970 36.32167      -135.2 532.7375       37.91038 428.8475       39.67622 61.42882 2.212509 54.99678 2.589426 6.432045       3.405924 0.08 
1 1 1 20  9  13 o 51.22385 1.705539  369.3279       24.37466 14.77942      169.6  398.0428       33.04210 335.0468       36.10286 53.03859 2.234802 48.51720 2.673729 4.521385       3.484705 0.03 
1 1 1 20  9  14 o 41.53846 1.903094  243.7177       22.02754 32.48165      37.8   252.6560       32.07604 235.7404       30.30282 42.04829 2.745384 40.63067 2.684470 1.417622       3.839728 0.05 
1 1 1 20  9  15 f 10.70281 3.721542  15.19612       13.62291 10.02002      -121.4 24.63539       18.14451 3.000513       20.62423 13.10665 4.295504 10.08948 4.261573 3.017171       6.050814 0.00 
1 1 1 20  9  16 o 10.86761 3.642156  16.41319       13.02497 10.08867      -159.6 29.33330       18.66391 4.146812       18.18559 14.01673 4.330332 9.674037 4.038387 4.342691       5.921178 0.00 
1 1 1 20  9  17 o 41.41463 1.831027  242.8849       21.13413 10.11087      -127.1 335.7288       36.11236 194.5220       26.06367 48.34504 2.684115 36.81466 2.549737 11.53038       3.702112 0.02 
1 1 1 20  9  18 o 15.33118 3.921558  35.99698       16.86301 10.77824      85.0   42.18571       21.79855 26.77427       26.61067 16.47163 4.574261 14.09848 5.166973 2.373147       6.900831 0.01 
1 1 1 20  9  19 o 18.67882 4.660781  54.84716       24.24306 20.66818      -131.0 54.84716       24.24306 0.000000       0.000000 18.67882 4.660781 ?        ?        ?              ?        0.01 
1 1 1 20  10 0  o 59.23275 1.729693  491.3881       28.59409 15.26294      38.0   480.0894       35.35359 512.7598       48.62283 58.50408 2.166643 60.37104 2.891111 -1.866962      3.612875 0.03 
1 1 1 20  10 1  o 81.72156 1.552382  934.2943       35.44428 7.884736      -47.9  973.1021       51.14878 898.4431       49.16180 83.31202 2.199363 80.04987 2.200232 3.262146       3.110983 0.02 
1 1 1 20  10 2  o 96.96980 1.613486  1315.739       43.71320 26.66743      84.5   1314.505       61.54711 1316.995       62.09613 96.84559 2.274662 96.93473 2.292843 -0.8914185E-01 3.229739 0.08 
1 1 1 20  10 3  o 89.06628 2.267782  1112.793       56.38610 58.75069      -65.3  0.000000       0.000000 1112.793       56.38610 ?        ?        89.06628 2.267782 ?              ?        0.16 
1 1 1 20  10 4  o 49.28399 1.644043  340.3826       22.60588 40.12994      167.3  338.0597       30.98368 343.0266       33.05595 49.04543 2.267254 49.38702 2.402876 -0.3415909     3.303673 0.06 
1 1 1 20  10 5  o 26.40229 2.341162  98.59558       17.09083 23.90256      170.0  99.43913       22.56224 97.45990       26.17926 26.39073 3.120268 26.00813 3.707630 0.3825951      4.845884 0.02 
1 1 1 20  10 6  o 42.97008 1.732669  259.1057       20.75874 17.33705      -20.1  276.4846       27.49279 236.0574       31.66110 44.32641 2.227096 40.85998 2.790171 3.466427       3.570016 0.03 
1 1 1 20  10 7  o 86.59907 1.625323  1050.613       39.32455 24.12062      71.0   1077.798       55.20980 1022.618       56.02582 87.56799 2.258513 85.27286 2.353868 2.295128       3.262143 0.08 
1 1 1 20  10 8  o 40.50858 1.795352  230.5565       20.26876 20.54503      -5.0   219.4071       26.12347 247.4204       32.12794 39.42766 2.382596 41.80632 2.766172 -2.378654      3.650818 0.03 
1 1 1 20  10 9  o 43.38476 1.808939  264.5450       21.87853 36.53811      130.9  294.8826       29.26652 226.1134       32.94005 45.72644 2.298198 39.88882 2.977186 5.837620       3.761030 0.06 
1 1 1 20  10 10 o 55.36828 2.247970  432.2876       34.70232 18.44580      -87.7  432.2876       34.70232 0.000000       0.000000 55.36828 2.247970 ?        ?        ?              ?        0.04 
1 1 1 20  10 11 o 74.09667 1.910568  772.4917       39.51934 9.794715      -92.2  831.2442       47.93250 647.7770       69.83539 76.76350 2.237320 67.16459 3.736279 9.598915       4.354926 0.03 
1 1 1 20  10 12 o 47.08260 1.731515  312.0480       22.73826 51.65163      -120.2 338.4005       30.71822 280.1080       33.81837 48.90574 2.254213 44.34663 2.742913 4.559113       3.550359 0.09 
1 1 1 20  10 13 o 19.24677 4.165060  55.79278       21.74568 59.78368      41.0   58.66660       42.28692 54.75959       25.35509 19.69239 6.561858 18.92849 4.790962 0.7639065      8.124733 0.05 
1 1 1 20  10 14 o 39.18673 1.758686  216.7295       19.20569 18.19532      -91.4  246.0589       25.92945 181.0815       28.58644 41.63106 2.237503 35.49008 2.908476 6.140976       3.669557 0.03 
1 1 1 20  10 15 o 21.73812 2.645880  68.35762       15.73891 21.52533      -126.4 83.85580       22.42728 53.31821       22.09285 23.84229 3.468433 18.66329 4.322095 5.178997       5.541708 0.02 
1 1 1 20  10 16 o 29.91475 2.104345  127.4961       17.47566 30.88957      111.2  149.9512       27.59723 112.4641       22.57965 32.09988 3.116336 27.82218 2.949676 4.277700       4.290936 0.03 
1 1 1 20  10 17 o 16.73678 3.677911  42.54782       16.72787 40.50996      -63.8  55.87841       21.28716 21.02602       27.04783 19.08224 4.114043 13.35098 5.140264 5.731264       6.583894 0.03 
1 1 1 20  10 18 o 11.96313 4.456060  17.84824       19.93234 27.81755      127.3  17.84824       19.93234 0.000000       0.000000 11.96313 4.456060 ?        ?        ?              ?        0.01 
1 1 1 20  10 19 o 8.388453 3.636312  -0.7416013     15.74497 17.36543      89.5   -10.61613      19.46327 17.95710       26.78324 8.270112 3.778047 12.86103 5.068034 -4.590914      6.321282 0.00 
1 1 1 20  11 0  o 68.29170 1.761205  653.2441       33.57578 88.83471      -141.3 632.3788       40.82494 696.8568       59.02276 67.14364 2.179141 70.35935 3.009478 -3.215714      3.715591 0.21 
1 1 1 20  11 1  o 44.70766 1.641607  280.1018       20.47028 33.93049      70.1   290.2676       28.80940 269.7361       29.09135 45.44781 2.276118 43.79353 2.386644 1.654289       3.297997 0.05 
1 1 1 20  11 2  o 60.73641 1.564563  516.5728       26.52719 22.37855      165.5  505.7599       36.84480 528.2100       38.22338 60.02558 2.200720 61.34064 2.234066 -1.315060      3.135956 0.05 
1 1 1 20  11 3  o 25.96847 3.025916  96.14079       21.54318 12.28287      -107.3 142.3887       48.51146 84.77966       24.04413 31.04836 5.805744 24.24377 3.663954 6.804590       6.865219 0.01 
1 1 1 20  11 4  o 81.06651 1.600771  920.1131       36.25613 33.03426      -34.2  954.3324       51.51120 886.5171       51.03987 82.44174 2.238441 79.44460 2.301933 2.997147       3.210843 0.10 
1 1 1 20  11 5  o 74.43211 1.577984  775.8324       32.81511 64.44011      99.9   757.0728       45.07161 796.9937       47.86982 73.40936 2.200043 75.30648 2.277813 -1.897125      3.166800 0.18 
1 1 1 20  11 6  o 35.85883 1.863684  180.7855       18.60742 36.77544      -129.4 197.5598       24.48113 157.8377       28.63390 37.42122 2.353465 33.29824 3.113974 4.122974       3.903284 0.05 
1 1 1 20  11 7  o 55.46569 1.756769  431.7791       27.18954 30.78113      13.8   429.1141       39.88993 434.0916       37.15881 55.14199 2.596519 55.50200 2.401993 -0.3600044     3.537157 0.07 
1 1 1 20  11 8  f 35.23877 1.924792  174.8346       18.87832 47.45422      132.2  182.6539       24.39072 163.1510       29.81460 35.93628 2.443838 33.80183 3.194937 2.134449       4.022433 0.07 
1 1 1 20  11 9  o 75.87608 1.648140  807.5115       34.93895 29.64096      -111.9 862.6194       48.86387 749.8638       49.97721 78.25816 2.237141 72.89750 2.457366 5.360664       3.323168 0.09 
1 1 1 20  11 10 o 51.47751 1.680070  372.3895       24.13091 19.66272      7.9    429.1222       33.67613 312.5189       34.59493 55.15237 2.189835 46.94110 2.648584 8.211269       3.436623 0.04 
1 1 1 20  11 11 o 63.57222 1.879504  569.0798       33.34605 17.57976      -156.7 599.3817       39.86134 498.4369       60.86280 65.15154 2.192986 58.80754 3.723435 6.344002       4.321244 0.05 
1 1 1 20  11 13 o 35.57954 1.906778  179.0162       18.88522 34.20862      -14.4  181.3683       24.66012 175.6803       29.36799 35.66167 2.490699 34.92109 3.040341 0.7405815      3.930300 0.05 
1 1 1 20  11 14 o 19.65081 2.710033  56.08355       14.48300 32.06976      -166.1 68.56917       18.09789 33.84690       24.15225 21.65491 3.077885 15.15381 4.955248 6.501105       5.833341 0.03 
1 1 1 20  11 15 o 17.47863 3.222133  45.42249       15.15524 29.58068      98.0   41.40273       20.91851 49.86334       21.98687 16.39392 4.452766 17.97679 4.411231 -1.582870      6.267861 0.02 
1 1 1 20  11 16 o 32.05785 2.037750  146.2894       18.15693 5.237638      116.2  195.1734       28.83526 114.1733       23.37231 36.74807 2.830318 27.97569 3.039040 8.772385       4.152887 0.01 
1 1 1 20  11 17 o 27.11031 2.851335  106.9982       21.27407 3.141271      -50.2  131.3505       26.39970 61.89403       35.92827 29.91312 3.208933 19.47703 6.006524 10.43609       6.809962 0.00 
1 1 1 20  11 18 o 15.20304 3.888946  35.58117       16.58323 15.50654      -79.4  43.42703       20.67468 21.42706       27.76896 16.67069 4.382056 13.41238 5.196427 3.258305       6.797446 0.01 
1 1 1 20  11 19 o 32.53611 2.548024  152.7743       22.97757 15.62977      101.3  147.0484       29.51653 161.5814       36.60662 31.52707 3.404924 32.67184 4.100357 -1.144770      5.329769 0.02 
1 1 1 20  12 0  o 69.99533 1.516714  685.5778       29.66084 11.65144      161.2  704.1090       42.79474 668.4459       41.14728 70.84000 2.164766 69.02496 2.136227 1.815041       3.041328 0.03 
1 1 1 20  12 1  o 66.54554 1.536271  619.7501       28.56260 45.70010      42.5   632.2776       41.00282 607.9405       39.81078 67.11597 2.189569 65.81332 2.168049 1.302650       3.081339 0.11 
1 1 1 20  12 2  o 61.57505 2.466988  533.2088       42.35480 20.62615      -89.7  490.4161       65.51276 563.9403       55.51790 58.72072 4.017426 63.19572 3.154348 -4.474998      5.107800 0.05 
1 1 1 20  12 3  o 52.90897 1.608395  392.3484       23.74806 23.98147      168.0  408.2200       33.11130 375.5352       34.07927 53.89264 2.203703 51.66167 2.367374 2.230968       3.234311 0.05 
1 1 1 20  12 4  o 52.63870 1.642570  388.5180       24.12726 28.97787      26.5   381.0234       32.83958 397.3084       35.56538 52.04062 2.264043 53.11970 2.402629 -1.079075      3.301290 0.06 
1 1 1 20  12 5  o 63.85226 1.599415  571.5342       28.51060 26.29641      86.1   606.7778       40.09518 535.4886       40.54881 65.69476 2.187543 61.67809 2.357418 4.016678       3.216017 0.07 
1 1 1 20  12 6  o 112.5240 1.730436  1775.248       54.40159 33.23482      -117.2 1868.089       78.64153 1690.049       75.33583 115.2203 2.442936 109.5865 2.460558 5.633797       3.467316 0.15 
1 1 1 20  12 7  o 52.81583 1.855062  391.9514       27.33119 32.43084      152.8  400.7664       32.91972 372.3954       49.03255 53.34209 2.213706 51.11369 3.453774 2.228405       4.102323 0.07 
1 1 1 20  12 8  o 20.12043 2.879791  58.36573       15.72750 19.30751      -92.9  68.19611       20.55276 44.47586       24.43059 21.63270 3.521566 17.28932 4.857720 4.343376       5.999906 0.02 
1 1 1 20  12 9  o 59.40153 1.660632  495.6223       27.53313 69.82516      9.0    544.0020       38.11382 442.8209       39.81747 62.10945 2.199887 55.93471 2.554639 6.174744       3.371303 0.17 
1 1 1 20  12 10 o 36.82430 1.898412  191.2611       19.46558 27.29897      -102.3 236.2721       26.30298 136.7612       28.94299 40.84900 2.314156 30.76137 3.425704 10.08764       4.134098 0.04 
1 1 1 20  12 11 o 60.80825 2.041634  522.0297       34.63658 16.47223      76.6   621.4229       69.71523 489.4548       39.91087 65.50985 3.825641 58.74674 2.436917 6.763111       4.535868 0.04 
1 1 1 20  12 12 o 35.54203 2.157512  179.2166       21.32338 39.29695      99.4   187.9147       24.38194 150.9252       43.97264 36.32768 2.415987 31.46973 5.181421 4.857950       5.717003 0.06 
1 1 1 20  12 13 o 45.24067 1.933073  289.4956       24.37731 9.865705      179.5  324.4030       29.46058 213.6977       43.41215 47.80551 2.211725 37.98748 4.158203 9.818035       4.709817 0.02 
1 1 1 20  12 14 o 45.64122 1.873132  294.8147       23.83486 25.77496      -128.7 344.7045       35.27496 252.9019       32.33213 49.07936 2.581587 41.93941 2.774917 7.139950       3.790086 0.05 
1 1 1 20  12 15 o 27.13586 2.296947  105.5296       17.25084 22.29401      110.3  131.6943       25.31569 82.84802       23.57045 30.06110 3.056679 23.53287 3.707494 6.528236       4.805080 0.02 
1 1 1 20  12 16 o 35.46670 2.396225  180.4475       23.60491 33.41901      -56.0  207.5866       30.57467 140.4026       37.13963 37.82007 2.916036 30.25187 4.533623 7.568197       5.390455 0.05 
1 1 1 20  12 17 o 13.36283 4.033516  27.06446       16.31617 18.83549      177.2  35.94093       20.39221 11.27117       27.20072 15.22682 4.488651 12.10544 4.985673 3.121379       6.708571 0.01 
1 1 1 20  12 18 o 31.18371 2.467463  140.2560       21.32247 16.89312      64.8   153.1595       27.62201 121.2290       33.54180 32.31083 3.097721 28.02530 4.430891 4.285534       5.406355 0.02 
1 1 1 20  13 0  o 71.27671 1.526365  711.1372       30.39602 23.26625      -5.2   705.1373       43.81878 716.7020       42.19985 70.86207 2.216000 71.45767 2.116069 -0.5956039     3.064050 0.06 
1 1 1 20  13 1  o 26.02652 2.948686  96.57428       21.06419 14.76471      -0.2   137.8627       51.59399 88.31562       23.07490 30.34830 6.291646 24.78369 3.423809 5.564619       7.162910 0.01 
1 1 1 20  13 2  o 33.12694 1.905023  154.3576       17.55727 22.41499      -145.5 151.7052       23.66701 157.6037       26.18259 32.74161 2.608774 33.33746 2.838010 -0.5958481     3.854867 0.03 
1 1 1 20  13 3  o 81.33558 1.835534  927.5526       41.71131 20.52869      -58.2  950.2675       51.18991 882.6726       71.95408 82.22392 2.230369 78.96441 3.268535 3.259506       3.957002 0.07 
1 1 1 20  13 4  o 22.02871 2.565470  69.21450       15.49431 9.425508      155.8  82.45470       20.04276 49.54948       24.42629 23.97543 3.061911 18.25628 4.745666 5.719141       5.647711 0.01 
1 1 1 20  13 5  o 29.57774 2.062675  123.4613       16.93855 22.07248      57.7   118.0726       22.04122 131.2344       26.47243 28.80238 2.773271 30.29672 3.174508 -1.494345      4.215274 0.03 
1 1 1 20  13 6  o 50.57500 1.882846  359.5562       26.55844 6.412421      -54.3  373.4928       32.28453 330.3816       46.71117 51.47923 2.250100 48.10549 3.499414 3.373737       4.160391 0.01 
1 1 1 20  13 7  o 21.93450 2.544333  68.75453       15.30346 18.18185      -139.1 88.53641       19.48481 36.90540       24.72357 24.86355 2.856775 15.96915 4.992137 8.894402       5.751748 0.02 
1 1 1 20  13 8  o 24.91832 2.301108  88.24769       15.83928 65.29801      -10.3  90.40598       20.04633 84.66108       25.84174 25.09734 2.912928 23.99778 3.994610 1.099560       4.943891 0.07 
1 1 1 20  13 9  o 38.97316 1.952014  214.2889       21.18726 16.22728      -172.0 210.4511       29.44807 218.4075       30.50657 38.43348 2.760829 39.14374 2.808118 -0.7102661     3.937982 0.03 
1 1 1 20  13 10 o 36.17799 2.563033  186.4283       25.73882 17.07002      -31.1  331.5274       58.27135 151.2567       28.68923 47.49183 4.443208 32.38336 3.213262 15.10846       5.483352 0.03 
1 1 1 20  13 11 o 30.45285 2.019871  131.4716       17.08838 31.65560      119.0  152.5510       22.26153 101.2330       26.66286 32.70447 2.454237 26.21375 3.747025 6.490715       4.479227 0.04 
1 1 1 20  13 12 o 38.77554 1.754598  212.3009       18.95918 11.34710      -66.0  206.1592       24.66303 221.1734       29.64340 38.05442 2.330876 39.29112 2.717101 -1.236698      3.579891 0.02 
1 1 1 20  13 13 o 14.98071 3.066306  33.39101       12.40128 32.77909      -169.1 29.99031       15.23750 40.06280       21.34279 14.08528 3.789530 16.15519 4.540830 -2.069907      5.914362 0.02 
1 1 1 20  13 14 o 46.11745 2.190617  302.8954       28.14487 29.58013      34.0   326.7531       34.93415 258.7671       47.51112 47.70394 2.631301 41.60271 4.142541 6.101227       4.907586 0.06 
1 1 1 20  13 15 o 49.20234 2.187733  345.1035       29.99878 19.26234      -66.3  437.5168       40.59637 233.9407       44.52456 55.16350 2.641731 39.48801 4.095127 15.67549       4.873275 0.04 
1 1 1 20  13 16 o 41.85833 2.247188  250.6508       26.18408 9.864985      96.1   303.8365       35.09221 183.8487       39.32859 45.83424 2.753064 34.86296 4.117019 10.97127       4.952697 0.02 
1 1 1 20  13 17 o 29.95630 2.552334  129.8315       21.15848 14.06619      61.1   173.5936       28.07138 72.26380       32.19616 34.48372 2.941723 21.01653 5.441001 13.46718       6.185324 0.02 
1 1 1 20  13 18 o 6.718221 3.146022  -13.40893      14.79014 15.36223      172.2  3.983676       17.79611 -52.24994      26.59427 9.464493 3.975864 7.357521 3.626405 2.106972       5.381292 0.00 
1 1 1 20  14 0  o 90.93124 1.738556  1158.685       44.16848 27.92623      -38.8  1182.499       73.67308 1145.323       55.18579 91.56680 2.883378 90.32335 2.186837 1.243446       3.618857 0.11 
1 1 1 20  14 1  o 26.25473 2.155129  97.42986       15.66951 14.35075      -107.9 87.78981       21.20848 109.0175       23.25235 24.74281 3.138469 27.62830 3.063765 -2.885487      4.385960 0.02 
1 1 1 20  14 2  o 62.98075 1.566754  555.7336       27.56891 3.535570      -49.1  604.0026       39.57854 510.2403       38.42376 65.53697 2.164506 60.20570 2.288457 5.331268       3.149940 0.01 
1 1 1 20  14 3  o 55.48865 1.597412  431.8650       24.73885 27.59239      138.2  444.0666       34.34645 418.7102       35.66270 56.16810 2.192889 54.50821 2.347256 1.659889       3.212222 0.07 
1 1 1 20  14 4  o 57.78819 1.618633  468.5338       26.10780 22.71499      -85.3  491.8962       36.28954 443.4687       37.58874 59.10509 2.201432 56.07259 2.404956 3.032509       3.260386 0.06 
1 1 1 20  14 5  o 16.61805 3.840874  40.93230       17.47546 39.51562      38.4   40.93230       17.47546 0.000000       0.000000 16.61805 3.840874 ?        ?        ?              ?        0.03 
1 1 1 20  14 6  o 28.03943 2.066073  111.1629       16.07181 21.38077      139.8  111.5195       20.87787 110.6442       25.17975 27.96574 2.705839 27.71444 3.317727 0.2512989      4.281224 0.03 
1 1 1 20  14 7  o 45.44824 1.716978  290.4452       21.76261 30.11372      -46.1  289.5901       29.45101 291.4738       32.29986 45.25544 2.337181 45.34859 2.559722 -0.9314728E-01 3.466208 0.06 
1 1 1 20  14 8  o 35.39611 1.886871  176.7558       18.59245 7.143188      -175.7 184.3443       24.71315 166.8592       28.22228 36.02606 2.470227 34.13383 2.989496 1.892227       3.878029 0.01 
1 1 1 20  14 9  o 20.94013 3.739892  64.91090       21.07714 5.448205      141.1  -3.662843      42.91048 86.71635       24.19731 13.53275 5.932081 24.29852 3.679338 -10.76576      6.980481 0.01 
1 1 1 20  14 10 o 40.93668 1.741365  236.3657       19.87101 23.95450      -126.8 269.4142       26.77757 195.8622       29.64430 43.58680 2.206073 36.93750 2.895649 6.649300       3.640267 0.05 
1 1 1 20  14 11 o 23.17978 2.458865  77.16704       15.68150 22.37420      149.7  81.50685       20.09784 70.41319       25.07203 23.64098 3.118798 21.54715 4.315338 2.093834       5.324381 0.02 
1 1 1 20  14 12 o 19.99560 2.472570  57.74774       13.51918 25.74790      8.0    62.37902       17.02134 49.83386       22.25041 20.62853 3.044759 17.99080 4.451278 2.637733       5.392998 0.02 
1 1 1 20  14 13 o 35.07874 2.237923  175.6533       21.81872 28.15475      -16.9  196.3192       27.06947 137.3280       36.86345 36.94175 2.640121 30.00389 4.539227 6.937862       5.251173 0.05 
1 1 1 20  14 14 o 17.49179 3.093632  45.51667       14.56569 19.84128      161.9  62.33326       20.25937 27.52323       20.95629 20.31002 3.706845 13.71262 4.620041 6.597406       5.923299 0.02 
1 1 1 20  14 15 o 31.28953 2.434198  140.9976       21.11241 25.34386      8.8    151.4217       26.95613 124.4565       33.95630 32.17167 3.034837 28.43716 4.417167 3.734512       5.359253 0.04 
1 1 1 20  14 16 o 25.05723 2.883609  92.02553       19.81976 38.52427      162.1  106.4860       25.29650 69.03638       31.89561 26.71062 3.471805 20.51842 5.466018 6.192202       6.475399 0.04 
1 1 1 20  14 17 o 21.91117 3.110217  71.32761       18.50569 17.21743      165.0  99.28635       23.30258 23.58504       30.45076 25.82088 3.305883 13.86358 5.421582 11.95730       6.349993 0.02 
1 1 1 20  15 0  o 15.29736 3.195559  34.31594       13.21650 23.96935      -177.9 24.10426       17.90492 46.54080       19.59051 13.16353 4.263839 17.72849 4.044820 -4.564960      5.877150 0.02 
1 1 1 20  15 1  o 49.51162 1.741320  344.2519       24.05028 32.19369      -140.7 371.0586       37.88445 326.1553       31.12701 51.23126 2.655830 48.09182 2.323498 3.139446       3.528749 0.08 
1 1 1 20  15 2  o 75.64906 1.573868  802.2039       33.26463 55.83957      36.2   808.2948       47.08010 796.1320       47.00657 75.77338 2.226287 75.19708 2.239913 0.5763016      3.158095 0.20 
1 1 1 20  15 3  o 42.35145 1.725904  252.0782       20.37910 27.06525      -172.2 299.6112       28.76047 204.1470       28.88071 46.08760 2.240288 37.92158 2.744474 8.166023       3.542743 0.06 
1 1 1 20  15 4  o 35.19781 2.092248  174.8553       20.48215 35.92585      -99.6  175.1727       23.89280 173.9755       39.77910 35.16397 2.447242 34.58242 4.203287 0.5815544      4.863806 0.06 
1 1 1 20  15 5  o 13.34090 3.660071  26.23534       14.05138 27.42068      67.1   59.05198       18.14616 -22.90973      22.20637 20.11649 3.346154 8.115157 3.817453 12.00133       5.076386 0.02 
1 1 1 20  15 6  o 37.09966 2.060172  194.3626       21.27039 18.73627      141.9  202.0820       25.56359 176.9928       38.34658 37.75173 2.436688 34.87312 4.008541 2.878609       4.691039 0.03 
1 1 1 20  15 7  o 23.06877 2.457689  76.09290       15.59664 7.537861      -46.9  94.74043       20.38337 49.75486       24.22463 25.66566 2.892920 18.12187 4.733634 7.543797       5.547637 0.01 
1 1 1 20  15 8  o 45.59990 1.700825  292.8221       21.63080 33.90108      -152.0 343.4537       30.13142 238.9823       31.07137 49.26245 2.194747 40.92153 2.733349 8.340927       3.505440 0.07 
1 1 1 20  15 9  o 46.64020 1.690370  306.5741       21.99045 24.49022      77.9   341.7684       30.30819 267.4500       31.95554 49.09597 2.215253 43.27563 2.655760 5.820347       3.458382 0.06 
1 1 1 20  15 10 o 18.78575 2.678008  51.28297       13.65817 19.86668      -156.7 60.89233       16.50045 30.37074       24.34159 20.41458 2.980872 14.59331 4.978649 5.821267       5.802804 0.02 
1 1 1 20  15 11 o 11.23951 3.522077  18.31008       12.29893 27.38307      -48.3  24.00173       14.81080 5.667054       22.07421 12.72044 3.843664 10.67328 4.451906 2.047159       5.881600 0.01 
1 1 1 20  15 12 o 14.41177 3.781085  31.61219       15.41174 22.29818      -4.5   33.38190       17.31015 24.84546       33.84845 14.77704 4.065681 14.61372 5.715728 0.1633177      7.014222 0.02 
1 1 1 20  15 13 o 12.12912 3.709023  21.91735       13.73568 26.99994      78.0   14.93783       17.43806 33.32657       22.29531 11.11641 4.162461 14.80065 4.754792 -3.684247      6.319345 0.01 
1 1 1 20  15 14 o 16.44508 3.260976  40.72034       14.45345 20.58109      -56.8  36.03642       19.87852 45.97385       21.05249 15.22422 4.416242 17.13169 4.381485 -1.907471      6.220981 0.02 
1 1 1 20  15 15 o 11.57834 4.873322  7.707630       26.81883 35.61192      114.7  0.000000       0.000000 7.707630       26.81883 ?        ?        11.57834 4.873322 ?              ?        0.02 
1 1 1 20  15 16 o 12.40207 3.979503  23.02028       15.62067 28.10646      -58.5  29.52427       18.85596 8.792351       27.88876 13.86026 4.363522 11.83019 4.973876 2.030062       6.616628 0.01 
1 1 1 20  15 17 o 23.82393 2.875092  83.56998       18.75058 7.055228      146.5  69.05547       23.02885 112.1197       32.29771 21.10600 4.052600 26.77154 4.475942 -5.665541      6.038014 0.01 
1 1 1 20  16 0  o 39.59305 1.695455  220.3359       18.71153 31.47502      133.4  234.7696       27.24758 207.4543       25.74086 40.74839 2.404034 38.29326 2.418319 2.455135       3.409934 0.07 
1 1 1 20  16 1  o 33.69074 1.812092  159.8347       16.99420 31.79962      -112.2 167.5454       23.75053 151.7452       24.32668 34.37734 2.489677 32.66657 2.689231 1.710770       3.664759 0.06 
1 1 1 20  16 2  o 49.98724 1.876678  351.5587       26.16302 14.72812      83.9   371.3271       31.84703 310.5205       45.88574 51.30180 2.227211 46.54033 3.555808 4.761478       4.195741 0.04 
1 1 1 20  16 3  o 26.98689 2.271097  103.3452       16.96502 9.045970      134.1  160.7029       25.41853 57.27015       22.78177 33.59592 2.731577 19.58292 4.283381 14.01300       5.080243 0.01 
1 1 1 20  16 4  o 34.66131 1.845607  169.3541       17.80847 38.23689      -166.1 148.4224       23.93998 195.2869       26.64687 32.27604 2.678920 37.07366 2.588855 -4.797619      3.725423 0.07 
1 1 1 20  16 5  o 38.74554 1.796906  211.5020       19.39874 39.63322      -46.9  257.5482       26.90434 161.6427       27.99615 42.66246 2.265296 33.58664 3.015530 9.075829       3.771603 0.08 
1 1 1 20  16 6  o 47.70999 2.114408  321.7420       28.11440 14.64179      163.1  368.0031       58.64123 307.9352       32.03629 50.18759 4.221201 46.57327 2.470879 3.614315       4.891194 0.04 
1 1 1 20  16 7  o 10.30919 3.679119  13.37497       13.37856 33.76229      131.5  33.94160       16.82195 -22.02326      22.06914 15.03087 3.953545 8.097449 3.808037 6.933422       5.489231 0.02 
1 1 1 20  16 8  o 32.64435 2.080111  151.2283       18.87297 13.57544      -58.6  147.8329       22.09895 160.3783       36.27753 32.16935 2.477855 32.94532 4.024701 -0.7759743     4.726308 0.02 
1 1 1 20  16 9  o 16.38415 2.958901  39.59986       13.04624 19.91987      -97.6  43.74376       15.93522 31.17595       22.72011 17.10232 3.454053 14.59442 4.807928 2.507905       5.920022 0.02 
1 1 1 20  16 10 o 11.50558 3.442614  19.51400       11.92423 8.095834      164.3  24.28801       14.19036 8.043698       21.99577 12.75279 3.740385 10.94608 4.493115 1.806709       5.846244 0.00 
1 1 1 20  16 11 o 50.92072 1.847438  367.2821       26.23946 37.36071      15.6   379.8065       30.80869 334.2010       50.07095 51.66217 2.139096 47.52180 3.802936 4.140366       4.363262 0.10 
1 1 1 20  16 12 o 14.70856 3.480154  32.89764       14.07679 25.03560      -114.7 20.52949       17.57754 55.01423       23.50525 12.13551 4.226875 18.72689 4.540133 -6.591386      6.203167 0.02 
1 1 1 20  16 13 o 42.70649 1.880961  259.2489       22.38813 9.815469      -10.2  355.2079       35.13624 193.6610       29.04853 49.66122 2.540815 36.47158 2.873954 13.18963       3.836060 0.02 
1 1 1 20  16 14 o 10.41548 4.631919  -4.409544      27.07705 30.27773      139.3  0.000000       0.000000 -4.409544      27.07705 ?        ?        10.41548 4.631919 ?              ?        0.01 
1 1 1 20  16 15 o 26.03512 2.581792  98.67523       18.53273 29.80496      -98.2  98.67523       23.03004 98.67523       31.21802 25.72663 3.278439 24.98296 4.643379 0.7436695      5.684112 0.04 
1 1 1 20  16 16 o 32.45605 2.373533  152.2193       21.37414 27.93160      68.8   169.2776       26.85186 122.7186       35.31200 33.98951 2.853936 27.80997 4.712882 6.179541       5.509647 0.04 
1 1 1 20  17 0  o 9.546533 3.504412  10.53535       12.24875 29.38073      163.0  13.67893       16.84238 7.006015       17.84585 11.00568 4.096770 10.12133 4.086950 0.8843460      5.786768 0.02 
1 1 1 20  17 1  o 29.18671 2.348305  120.9683       18.98769 10.16515      19.7   126.5751       22.41331 106.7151       35.73576 29.77790 2.724168 26.65379 4.981934 3.124107       5.678094 0.02 
1 1 1 20  17 2  o 40.44207 1.680707  230.1184       18.94911 20.69834      -63.8  230.1685       26.12758 230.0628       27.52300 40.31490 2.329573 40.27486 2.457670 0.4004669E-01  3.386303 0.05 
1 1 1 20  17 3  o 32.02660 1.873999  144.7968       16.69511 10.02080      -153.3 146.9059       23.33114 142.5837       23.90004 32.10084 2.624293 31.59476 2.734417 0.5060749      3.789980 0.02 
1 1 1 20  17 4  o 14.66917 3.422846  32.01805       13.77071 16.97205      32.0   38.55725       18.82514 24.49138       20.19655 16.01720 4.167448 13.34638 4.535306 2.670827       6.159272 0.01 
1 1 1 20  17 5  o 33.54241 2.444885  160.2407       22.75470 33.01493      -10.9  157.9529       50.58434 160.8210       25.47802 31.92282 5.888467 33.52064 2.744468 -1.597818      6.496626 0.06 
1 1 1 20  17 6  o 19.57377 2.640719  55.42496       14.07329 6.473026      -40.4  68.36477       18.14840 35.90715       22.28897 21.65215 3.087386 15.48948 4.722448 6.162669       5.642116 0.01 
1 1 1 20  17 7  o 56.37463 1.583560  447.5753       24.91716 29.79465      170.2  496.7287       35.63842 400.5695       34.85113 59.18956 2.158692 53.06831 2.356433 6.121243       3.195736 0.10 
1 1 1 20  17 8  o 8.718930 3.397015  7.203866       11.91875 18.19767      22.7   2.836963       14.56758 16.04603       20.72908 8.629758 3.609304 11.86847 4.517210 -3.238710      5.782063 0.01 
1 1 1 20  17 9  o 23.72074 2.483126  81.11053       16.21295 29.33613      -100.0 85.27537       18.61826 68.04332       32.97857 24.22906 2.801947 20.60180 5.588875 3.627268       6.251915 0.04 
1 1 1 20  17 10 o 29.37139 2.143781  123.2504       17.47088 10.15919      61.3   124.4849       20.13637 119.4912       35.13755 29.41199 2.473343 27.80939 4.689004 1.602608       5.301339 0.02 
1 1 1 20  17 11 o 22.84950 2.277388  75.22195       14.34526 12.07443      110.7  77.12810       17.41752 71.20221       25.29333 22.97748 2.768894 21.40288 4.377596 1.574602       5.179780 0.02 
1 1 1 20  17 13 o 10.60985 4.287953  9.894208       19.66350 24.38351      -8.3   0.000000       0.000000 9.894208       19.66350 ?        ?        10.60985 4.287953 ?              ?        0.01 
1 1 1 20  17 14 o 17.63191 3.373828  47.27962       16.01480 15.16613      -125.3 52.89924       19.26248 34.69961       28.82034 18.46976 3.857491 15.10902 5.399059 3.360735       6.635516 0.01 
1 1 1 20  17 15 o 8.443572 3.528173  3.497930       13.90081 23.07168      25.8   12.61370       16.09246 -23.29858      27.59083 10.38393 3.973273 9.020149 4.246896 1.363781       5.815757 0.01 
1 1 1 20  17 16 o 27.60780 2.566857  111.1627       19.57224 17.61473      -137.6 130.7967       24.14336 73.52422       33.42789 29.77603 2.940496 20.81319 5.618584 8.962833       6.341530 0.02 
1 1 1 20  18 0  o 55.96768 2.189241  442.7162       34.16671 33.04599      -3.6   442.7162       34.16671 0.000000       0.000000 55.96768 2.189241 ?        ?        ?              ?        0.12 
1 1 1 20  18 1  o 54.25895 1.546069  413.7794       23.41359 28.54256      173.4  432.5354       34.17826 397.1945       32.13935 55.30043 2.216621 53.00171 2.175004 2.298721       3.105487 0.10 
1 1 1 20  18 2  o 23.66470 2.191005  79.75294       14.32176 28.40029      -58.1  69.78085       19.70141 90.92805       20.85594 21.84089 3.334112 25.07513 3.038921 -3.234234      4.511247 0.04 
1 1 1 20  18 3  o 17.30199 2.947583  43.82687       13.73832 39.24179      50.6   55.05689       18.89860 31.24153       20.00654 19.24810 3.647714 14.54810 4.481440 4.700001       5.778332 0.04 
1 1 1 20  18 4  o 17.78769 2.889168  46.26097       13.86607 18.32814      124.1  61.47725       18.75335 27.90945       20.59494 20.41403 3.408129 13.93250 4.576937 6.481532       5.706461 0.02 
1 1 1 20  18 5  o 10.45911 3.524166  14.97466       12.19369 10.10088      173.9  32.82422       16.24651 -8.050767      18.45228 14.74409 3.888777 8.334227 3.755876 6.409860       5.406403 0.01 
1 1 1 20  18 6  o 14.88151 3.276886  33.15850       13.25519 22.24160      126.7  37.29683       17.85932 28.08290       19.77859 15.64578 4.053289 13.84024 4.481252 1.805548       6.042415 0.02 
1 1 1 20  18 7  o 38.10483 1.721720  205.3473       18.28227 26.35768      -1.8   233.6253       25.14688 173.6434       26.62660 40.48439 2.231872 34.69108 2.770177 5.793304       3.557405 0.06 
1 1 1 20  18 8  o 44.67076 1.663672  282.0109       20.72729 11.07121      79.5   318.0834       28.49841 241.4987       30.20127 47.26011 2.164060 40.96535 2.653014 6.294750       3.423689 0.03 
1 1 1 20  18 9  o 19.65590 2.539092  56.21472       13.61840 13.43386      -84.3  66.31812       16.92118 37.63762       22.94487 21.24479 2.928633 15.58416 4.799024 5.660636       5.622057 0.02 
1 1 1 20  18 10 o 22.70574 2.377771  74.57446       14.86057 22.48740      121.6  78.34641       17.96484 66.39983       26.44685 23.11513 2.841454 20.45554 4.723034 2.659588       5.511889 0.03 
1 1 1 20  18 11 o 12.79194 3.851458  24.94882       14.89005 14.35769      173.3  24.59719       16.64902 26.35414       33.28374 12.78409 4.109019 14.44147 5.662093 -1.657381      6.995952 0.01 
1 1 1 20  18 12 o 16.68048 4.315192  44.08917       20.26125 20.58250      -107.6 0.000000       0.000000 44.08917       20.26125 ?        ?        16.68048 4.315192 ?              ?        0.02 
1 1 1 20  18 13 o 29.62711 2.390763  127.1858       19.62165 13.55391      -68.8  156.8644       24.60317 75.31936       32.52465 32.75886 2.712430 21.16958 5.462613 11.58928       6.098969 0.02 
1 1 1 20  18 14 o 21.28232 2.912165  67.33459       16.86224 31.74824      55.8   88.74469       20.60845 23.96699       29.33046 24.39074 3.093693 13.62332 5.322869 10.76742       6.156612 0.03 
1 1 1 20  18 15 o 13.17130 3.908512  27.01082       15.41985 15.65407      175.2  23.33678       17.89972 37.58329       30.36422 12.50846 4.269290 15.44610 5.539185 -2.937640      6.993526 0.01 
1 1 1 20  19 0  o 42.84093 1.629437  258.5163       19.46772 18.81158      170.9  297.5609       29.35010 227.8437       26.01385 45.78419 2.301858 40.03870 2.335627 5.745483       3.279284 0.05 
1 1 1 20  19 1  o 59.76059 1.731193  503.3372       28.87442 22.50398      54.0   538.4493       37.85919 454.5134       44.64356 61.64511 2.201709 56.36220 2.844239 5.282917       3.596834 0.09 
1 1 1 20  19 2  o 44.32557 1.973919  278.0620       24.38393 12.12270      9.9    361.8919       55.64991 258.1433       27.12660 49.60259 4.050835 42.61039 2.286983 6.992199       4.651834 0.04 
1 1 1 20  19 3  o 9.254378 3.518731  9.126655       12.57015 23.87527      168.1  16.46815       17.62477 1.526146       17.93299 11.50795 4.207046 9.287523 3.950453 2.220431       5.771076 0.01 
1 1 1 20  19 4  o 36.90239 1.722118  192.4763       17.70634 13.99479      -153.6 220.2410       25.26814 165.6900       24.81901 39.30144 2.311402 33.96224 2.636266 5.339199       3.506063 0.04 
1 1 1 20  19 5  o 24.79790 2.084300  87.81052       14.30710 10.21189      -139.4 90.51157       19.65790 84.76833       20.86238 24.94189 2.873410 24.01845 3.187525 0.9234409      4.291481 0.02 
1 1 1 20  19 6  o 19.99297 2.449851  57.91183       13.39882 26.18398      -10.2  61.37590       17.57017 53.09773       20.71291 20.34964 3.195536 18.58328 4.099586 1.766363       5.197890 0.03 
1 1 1 20  19 7  o 15.31257 3.654767  35.80101       15.41798 5.774014      158.8  33.49649       17.94443 42.30030       30.13510 14.74878 4.169992 16.53319 5.539945 -1.784410      6.933962 0.01 
1 1 1 20  19 8  o 20.42277 2.472673  60.60836       13.82189 20.46244      132.5  66.97027       17.78516 50.90581       21.96376 21.26772 3.082916 18.01307 4.402130 3.254642       5.374302 0.03 
1 1 1 20  19 9  o 33.43592 1.866134  159.2307       17.36363 7.404538      -108.7 184.6702       22.27753 119.8561       27.71539 35.87019 2.234004 28.25266 3.592277 7.617529       4.230275 0.02 
1 1 1 20  19 10 o 5.513224 2.614981  -12.34539      10.82633 6.085411      133.1  -6.290686      12.68766 -28.56004      20.76293 6.786859 3.080937 7.190543 3.466373 -0.4036837     4.637663 0.00 
1 1 1 20  19 11 f 13.07702 3.513305  26.36338       13.10834 2.249934      29.5   15.36179       17.06720 42.18771       20.46903 11.00972 4.118892 16.25564 4.400229 -5.245924      6.027213 0.00 
1 1 1 20  19 12 o 33.32550 2.233696  160.2791       20.67742 10.41514      24.1   183.5432       25.99231 120.1787       34.12529 35.44987 2.643363 27.44284 4.614357 8.007029       5.317863 0.02 
1 1 1 20  19 13 o 33.73634 2.249007  164.4306       21.07718 10.10531      -26.9  199.3748       26.79420 107.7082       34.13739 36.95481 2.611959 25.68653 4.936103 11.26828       5.584572 0.02 
1 1 1 20  19 14 o 6.913620 3.120880  -5.214990      12.80196 4.916503      145.6  -7.801206      14.61547 3.309545       26.53480 7.153386 3.270173 10.86770 4.715773 -3.714311      5.738688 0.00 
1 1 1 20  20 0  o 42.49309 1.608806  254.7114       19.06548 13.94164      -112.1 279.6076       28.69249 235.0283       25.51217 44.29414 2.326680 40.62424 2.256634 3.669895       3.241271 0.05 
1 1 1 20  20 1  o 21.89367 2.904157  69.93813       17.32664 34.37159      64.5   106.9825       44.54895 63.33566       18.80744 25.58040 6.280324 20.66566 3.373677 4.914736       7.129107 0.06 
1 1 1 20  20 2  o 9.660600 3.500130  11.60240       12.16105 9.434470      -164.9 24.12052       17.68476 0.3727478      16.74992 12.89809 4.241466 8.820757 3.786507 4.077334       5.685743 0.01 
1 1 1 20  20 3  o 11.95865 3.699000  21.11663       13.61365 11.12107      -19.2  29.73748       17.20221 6.668742       22.26955 13.99224 4.122098 10.77923 4.481851 3.213003       6.089227 0.01 
1 1 1 20  20 4  o 29.17532 1.897902  121.1190       15.38639 25.02839      90.3   151.2477       21.96832 92.10847       21.55680 32.43173 2.442412 25.00836 3.155333 7.423370       3.990176 0.05 
1 1 1 20  20 5  o 40.49178 1.804098  232.6561       20.35851 25.78619      -72.2  296.3885       31.70602 187.9456       26.55623 45.39300 2.509780 36.05363 2.654993 9.339367       3.653490 0.08 
1 1 1 20  20 6  o 29.00240 2.203344  120.6941       17.72005 27.84049      71.3   132.8893       20.67401 86.93046       34.39978 30.34377 2.459692 23.08538 5.425741 7.258394       5.957243 0.06 
1 1 1 20  20 7  o 22.55607 2.139841  73.22979       13.32386 9.946033      -6.3   82.83366       17.72080 60.73961       20.20899 23.79905 2.713519 19.91631 3.769839 3.882738       4.644876 0.02 
1 1 1 20  20 8  o 18.88063 2.530459  52.25602       13.01255 23.99248      -65.6  60.08752       16.52837 39.48812       21.10410 20.07240 3.042530 15.74985 4.544864 4.322542       5.469257 0.03 
1 1 1 20  20 9  o 30.63800 2.160726  135.1488       18.37708 6.496531      -173.0 164.3887       25.34883 102.7560       26.68050 33.51802 2.730513 25.89303 3.801180 7.624990       4.680243 0.01 
1 1 1 20  20 10 o 20.94295 2.528436  64.34492       14.49544 21.60729      86.1   58.97215       18.62762 72.59297       23.07991 19.60989 3.529723 21.56911 3.976398 -1.959217      5.317019 0.03 
1 1 1 20  20 11 o 13.44132 3.364451  27.98847       12.60401 22.77880      -50.0  44.74474       16.43793 4.081410       19.63457 16.96996 3.579803 9.725183 4.135011 7.244774       5.469305 0.02 
1 1 1 20  20 12 o 7.057268 3.130174  -2.815636      12.28373 19.89894      158.0  -0.4766661     13.95750 -10.85103      25.87014 7.841371 3.411206 9.483994 4.341315 -1.642624      5.521173 0.01 
1 1 1 20  20 13 o 17.75225 3.399190  48.63974       16.24554 9.329289      107.1  59.60236       19.32731 22.24824       29.98792 19.55503 3.672366 13.29667 5.322585 6.258363       6.466544 0.01 
1 1 1 20  21 0  o 14.46323 3.181844  31.49564       12.50754 44.48549      51.3   29.06594       20.30827 32.98048       15.87580 13.94361 4.542821 14.67036 3.832080 -0.7267475     5.943237 0.05 
1 1 1 20  21 1  o 15.50124 2.904616  35.76709       12.11746 31.46277      -84.8  29.22018       17.18582 42.23963       17.08795 13.83449 4.131395 16.60193 3.770291 -2.767439      5.593167 0.04 
1 1 1 20  21 2  o 45.14604 1.525674  287.9553       19.21621 19.38589      -108.0 287.2289       27.45911 288.6525       26.90112 44.81919 2.199582 44.95425 2.148064 -0.1350670     3.074466 0.07 
1 1 1 20  21 3  o 42.99582 1.607454  261.6835       19.27571 18.78192      42.1   296.8878       27.78000 228.9972       26.76808 45.54908 2.189351 39.88695 2.413305 5.662132       3.258420 0.06 
1 1 1 20  21 4  o 17.79602 2.988643  47.20886       14.33341 15.91200      166.5  56.95357       18.26900 31.60587       23.11716 19.38156 3.502653 14.41837 4.852371 4.963189       5.984487 0.02 
1 1 1 20  21 5  o 10.02264 3.697583  12.59206       13.66443 4.278977      -37.8  16.48794       15.81565 1.121770       27.13762 11.08458 3.994854 10.90652 4.750419 0.1780634      6.206878 0.00 
1 1 1 20  21 6  o 10.70934 3.413239  16.92458       11.50622 14.94883      -135.1 20.68740       14.91568 11.39450       18.08220 11.81791 3.895707 10.51987 4.158388 1.298035       5.698133 0.01 
1 1 1 20  21 7  o 29.56762 1.877980  125.0476       15.43363 3.216684      149.0  115.5227       19.90210 139.4167       24.44449 28.13388 2.559976 30.75932 2.877828 -2.625446      3.851671 0.01 
1 1 1 20  21 8  o 16.34717 3.931606  42.26466       17.73589 21.88221      13.4   -24.99823      31.20339 74.36703       21.55672 9.540882 4.499531 21.98252 3.636962 -12.44164      5.785609 0.03 
1 1 1 20  21 9  o 34.85939 1.707394  173.2512       16.57835 26.09277      -168.4 190.5816       21.43486 147.4505       26.15367 36.37040 2.118585 31.48672 3.009576 4.883682       3.680483 0.06 
1 1 1 20  21 10 o 13.05037 3.416784  26.55431       12.60215 13.34906      61.3   53.72042       16.48494 -11.64641      19.54832 18.73878 3.267471 8.044010 3.715377 10.69477       4.947766 0.01 
1 1 1 20  21 11 o 6.289066 2.838014  -4.413404      10.57634 4.453168      -31.4  -15.23002      13.14928 15.40715       17.79976 5.987100 2.851749 10.98408 4.184623 -4.996978      5.063945 0.00 
1 1 1 20  21 12 o 21.53845 2.834733  69.44112       16.64467 10.49952      104.5  80.07455       19.80707 43.88536       30.70632 22.96857 3.171083 16.04162 5.586730 6.926952       6.423964 0.01 
1 1 1 20  21 13 o 11.37381 3.748497  19.61486       13.80998 15.21478      -96.2  21.82810       15.85463 12.65571       28.11385 11.96006 4.018463 11.93879 5.005085 0.2126598E-01  6.418639 0.01 
1 1 1 20  22 0  o 13.17376 3.025439  26.30051       10.90038 8.206492      -165.3 28.83487       16.11103 24.16100       14.80285 13.64651 3.980762 12.59499 3.850206 1.051517       5.538100 0.01 
1 1 1 20  22 1  f 18.30845 2.481168  49.11326       12.36533 10.50959      -111.9 53.77772       18.92864 45.64087       16.33176 18.66531 3.759857 17.26242 3.506059 1.402895       5.140912 0.02 
1 1 1 20  22 2  o 17.17085 2.567635  43.45897       11.94022 16.96884      51.1   24.49198       16.69149 63.33668       17.08752 12.71810 4.116602 20.59524 3.062698 -7.877145      5.130939 0.03 
1 1 1 20  22 3  o 30.00480 2.157923  129.5850       17.96914 24.99993      -86.0  160.4083       21.45470 57.15792       32.88771 33.32508 2.318771 18.36962 5.759903 14.95546       6.209121 0.07 
1 1 1 20  22 4  o 19.72319 2.346656  56.75017       12.67790 15.41962      52.6   82.58414       17.98878 31.25527       17.87034 23.66130 2.773742 14.09086 4.214033 9.570445       5.044970 0.03 
1 1 1 20  22 5  o 25.64350 2.011409  94.63927       14.29556 9.557827      -161.1 110.2050       19.74177 77.47902       20.72824 27.42069 2.608270 22.58247 3.389902 4.838221       4.277208 0.02 
1 1 1 20  22 6  o 15.27859 3.338488  36.06743       13.85172 17.05178      -21.7  37.22902       16.20996 32.92357       26.66771 15.35427 3.799547 14.51712 5.192835 0.8371572      6.434446 0.02 
1 1 1 20  22 7  o 13.01068 4.031273  26.63525       16.16133 16.62534      -137.0 14.84807       28.77630 32.06609       19.53277 12.31837 5.105895 14.12710 4.440267 -1.808724      6.766545 0.02 
1 1 1 20  22 8  o 13.03682 3.109715  26.23647       11.16750 15.97194      -136.0 19.77564       13.65886 39.26366       19.39527 11.41777 3.725985 15.52372 4.316144 -4.105948      5.701934 0.02 
1 1 1 20  22 9  o 14.46598 3.197551  32.44463       12.57919 6.603439      150.9  33.17184       16.14005 31.31941       20.07678 14.37286 3.914362 13.91453 4.515662 0.4583292      5.976072 0.01 
1 1 1 20  22 10 o 8.888869 3.418587  9.079667       11.95428 20.86703      -8.9   12.68054       15.63623 4.014230       18.54542 10.17350 3.910511 9.405819 4.009606 0.7676830      5.600807 0.01 
1 1 1 20  22 11 o 11.18283 3.925684  18.45744       15.17972 14.49693      -168.6 18.45744       15.17972 0.000000       0.000000 11.18283 3.925684 ?        ?        ?              ?        0.01 
1 1 1 20  22 12 o 12.94464 3.672600  26.63566       13.89451 18.55146      88.3   38.49996       16.11474 -7.742005      27.43092 15.50582 3.759220 9.881449 4.503028 5.624373       5.865918 0.02 
1 1 1 20  23 0  o 10.62280 3.125682  17.07872       9.895952 18.68695      -92.5  14.56731       13.92227 19.64329       14.06886 10.37979 3.747156 11.46856 3.783637 -1.088776      5.325138 0.02 
1 1 1 20  23 1  o 12.88680 2.959180  25.35068       10.42920 15.51365      -168.2 49.62956       15.02191 2.758646       14.49067 18.11154 3.078733 8.432691 3.567450 9.678845       4.712250 0.02 
1 1 1 20  23 2  o 10.65311 3.597169  16.54972       12.70407 14.65281      64.3   19.04258       14.83223 9.684190       24.61471 11.37679 3.886220 11.22269 4.692567 0.1541004      6.092855 0.01 
1 1 1 20  23 3  o 30.56577 1.900684  134.1349       16.15108 23.11801      -159.4 152.9877       25.42682 121.3832       20.91165 32.11911 2.863458 28.71500 2.635949 3.404108       3.891994 0.07 
1 1 1 20  23 4  o 9.119577 3.360080  10.64904       11.27763 6.856920      18.6   10.68009       15.13402 10.61027       16.91155 9.780664 3.822926 10.06788 4.008062 -0.2872152     5.538892 0.01 
1 1 1 20  23 5  o 8.219109 3.242564  6.696329       10.97508 5.939742      171.3  11.38503       14.30041 -0.2313839E-01 17.11944 9.746415 3.741434 8.620473 3.763555 1.125942       5.306852 0.00 
1 1 1 20  23 6  o 35.32012 1.659780  178.2137       16.33304 0.7727863     64.1   217.1071       22.39391 134.0097       23.87386 38.75519 2.075758 29.94222 2.889686 8.812963       3.557957 0.00 
1 1 1 20  23 7  o 26.03956 1.918178  97.87452       13.85717 17.75729      113.9  117.7032       17.83595 67.68006       22.00963 28.39251 2.267266 20.55136 3.976985 7.841146       4.577871 0.04 
1 1 1 20  23 8  o 6.846050 3.029617  -2.094682      11.44332 22.66937      -73.8  -0.4639310E-02 12.88966 -9.871343      24.86339 7.549332 3.281204 9.218575 4.233251 -1.669244      5.355998 0.01 
1 1 1 20  23 9  o 6.451022 2.912175  -4.343184      11.14827 12.69775      95.0   -7.371519      14.49490 0.4253569E-01  17.44350 7.091548 3.247455 8.648122 3.786773 -1.556574      4.988548 0.01 
1 1 1 20  23 10 o 17.85716 3.024248  48.94281       14.55033 10.95744      71.5   56.01208       17.65132 33.95482       25.70166 18.87645 3.474930 14.27431 5.098827 4.602139       6.170346 0.01 
1 1 1 20  23 11 o 14.28659 3.564494  32.62996       14.18061 13.52340      -71.1  28.01559       16.38429 46.40620       28.30980 13.14175 4.056793 16.16713 5.368476 -3.025383      6.728901 0.01 
1 1 1 20  24 0  o 8.998741 3.146965  11.24408       9.748820 12.37705      -169.1 -1.257411      13.92081 23.27590       13.65681 7.676514 3.371459 12.17507 3.693435 -4.498559      5.000820 0.01 
1 1 1 20  24 1  o 11.44091 3.174560  20.33395       10.50391 18.26266      34.5   9.100284       14.14489 34.14447       15.68353 9.284809 3.675460 14.57539 3.809556 -5.290585      5.293555 0.02 
1 1 1 20  24 2  o 14.83080 2.729535  33.36869       10.89340 16.44175      -123.1 31.74669       14.86059 35.25256       16.01534 14.07205 3.722832 14.78088 3.842927 -0.7088366     5.350473 0.03 
1 1 1 20  24 3  o 25.02938 1.924669  90.60424       13.35584 33.34239      159.9  100.9208       18.47480 79.31020       19.33026 26.08854 2.567906 22.79233 3.117143 3.296217       4.038654 0.08 
1 1 1 20  24 4  o 11.81973 3.868404  21.89581       14.71793 28.04300      -20.6  26.35414       26.50717 19.90873       17.69646 13.23621 5.090564 11.60651 4.219773 1.629705       6.612135 0.03 
1 1 1 20  24 5  o 22.01440 2.326463  71.43191       14.09294 3.384557      -55.3  63.05896       19.98747 79.70996       19.87388 19.88960 3.733932 22.75898 3.214926 -2.869379      4.927270 0.01 
1 1 1 20  24 6  o 7.158826 3.043365  1.665647       10.63314 4.194979      -38.4  -12.76091      13.18643 28.48510       17.97923 6.165271 2.912857 13.19177 4.272652 -7.026495      5.171102 0.00 
1 1 1 20  24 7  o 17.17178 2.544966  44.30538       11.84076 11.44104      172.2  43.67599       14.84291 45.40693       19.63631 16.66987 3.303763 16.46610 4.242188 0.2037659      5.376896 0.02 
1 1 1 20  24 8  o 8.409785 3.307154  7.590786       11.38430 3.402324      100.6  26.79337       15.27237 -16.42149      17.07824 12.83812 3.908088 6.933549 3.287398 5.904566       5.106872 0.00 
1 1 1 20  24 9  o 23.22309 3.318751  84.04678       20.92142 13.01190      98.3   84.04678       20.92142 0.000000       0.000000 23.22309 3.318751 ?        ?        ?              ?        0.02 
1 1 1 20  24 10 o 16.45556 3.345207  42.78282       14.85494 3.350383      -136.6 46.10064       17.64213 34.69961       27.53700 16.80936 3.840795 14.28777 5.252845 2.521588       6.507233 0.00 
1 1 1 20  25 0  o 19.98391 2.322739  59.20539       12.72719 11.65454      20.1   59.88344       16.43348 58.18917       20.11842 19.68483 3.089679 18.85461 3.946011 0.8302231      5.011698 0.03 
1 1 1 20  25 1  o 10.63821 3.220912  17.68585       10.39298 19.46831      171.8  40.59308       14.38810 -7.306289      15.02861 16.00770 3.325859 7.190846 3.298060 8.816853       4.683859 0.02 
1 1 1 20  25 2  o 16.14731 2.593370  39.50023       11.30371 2.408425      -3.1   45.21431       15.16356 32.35348       16.95829 16.90749 3.328586 13.92297 4.090389 2.984525       5.273592 0.00 
1 1 1 20  25 3  o 7.563994 3.305521  -0.1078533     13.23389 17.57600      88.9   10.11388       24.50352 -4.317229      15.72443 10.88554 4.623515 7.678881 3.463254 3.206657       5.776765 0.01 
1 1 1 20  25 4  o 12.39479 3.107954  24.29181       10.74183 17.02650      -46.1  12.34011       13.56670 44.37479       17.58626 9.661112 3.659685 16.39111 3.897522 -6.729998      5.346398 0.02 
1 1 1 20  25 5  o 18.63100 2.353419  51.78924       11.97747 12.27503      104.2  56.77489       15.55723 44.53290       18.76852 19.15793 3.005302 16.25274 4.126483 2.905190       5.104871 0.02 
1 1 1 20  25 6  o 19.07660 2.359509  54.28556       12.30793 10.15378      -150.9 49.57469       16.14724 60.81773       19.01412 17.64571 3.398559 19.42679 3.636827 -1.781082      4.977622 0.02 
1 1 1 20  25 7  o 16.48835 3.078284  42.54419       13.65928 21.13687      30.2   60.07979       19.27205 24.84353       19.36254 19.23404 3.720856 12.38952 4.425585 6.844518       5.781918 0.03 
1 1 1 20  25 8  o 6.034535 2.784541  -6.762089      10.94186 6.400796      99.3   -10.64287      14.44902 -1.544529      16.75377 6.679752 3.121993 8.191983 3.643267 -1.512231      4.797941 0.00 
1 1 1 20  25 9  o 8.441032 3.377023  7.275868       12.06485 8.865547      179.3  7.862317       16.40624 6.585246       17.80386 9.344082 3.862534 9.409080 3.966051 -0.6499767E-01 5.536129 0.01 
1 1 1 20  26 0  o 14.91321 2.731208  34.41850       10.96062 7.038563      59.1   25.49256       15.20671 44.06957       15.81233 12.36346 3.921982 16.42263 3.549873 -4.059166      5.289947 0.01 
1 1 1 20  26 1  o 9.120393 3.554966  10.28307       13.05738 8.371790      -97.7  -3.979856      22.70932 17.32720       15.95929 9.069209 4.118933 10.75994 3.991223 -1.690736      5.735457 0.01 
1 1 1 20  26 2  o 9.023283 3.399387  10.88306       11.66867 7.702695      40.4   11.93705       13.45666 7.688532       23.42721 9.481091 3.631958 10.30134 4.450546 -0.8202448     5.744431 0.01 
1 1 1 20  26 3  o 9.526229 3.307394  13.62664       10.75759 17.57645      45.0   32.86945       14.18263 -12.44289      16.50779 14.10099 3.590844 7.018014 3.298229 7.082973       4.875703 0.02 
1 1 1 20  26 4  o 11.51801 3.245202  21.37736       10.88734 24.91438      -131.8 14.19272       13.98480 32.43163       17.34678 9.971022 3.728820 13.73113 4.162006 -3.760108      5.588058 0.03 
1 1 1 20  26 5  o 11.51594 3.280424  21.39424       11.06328 15.03522      126.1  13.64736       14.04481 34.06033       17.95865 9.875972 3.727532 14.03002 4.230961 -4.154051      5.638752 0.02 
1 1 1 20  26 6  o 6.890959 3.043609  -1.111684      11.49562 11.58606      -53.6  -1.408481      12.80839 0.1176196      26.06718 7.206937 3.196453 9.929515 4.470384 -2.722578      5.495603 0.01 
1 1 1 20  26 7  o 18.23181 2.795255  51.29294       13.78503 6.399906      127.6  88.03809       19.97333 17.86864       19.04942 23.74658 3.083223 11.09393 4.302355 12.65266       5.293063 0.01 
1 1 1 20  27 0  o 11.56120 3.721607  22.47208       13.65402 5.089600      -67.6  -37.29683      24.13872 50.59315       16.55741 7.088564 3.486246 17.47419 3.513377 -10.38562      4.949518 0.01 
1 1 1 20  27 1  o 9.605818 3.283846  14.36351       10.59095 18.59937      81.3   6.378102       14.04982 24.87291       16.11800 8.515813 3.551843 12.04110 4.051744 -3.525290      5.388155 0.02 
1 1 1 20  27 2  o 8.393905 3.231682  8.983648       10.69088 14.93648      -67.1  -0.6362072     13.69319 24.00238       17.10949 7.467029 3.308768 11.88501 4.168094 -4.417981      5.321743 0.01 
1 1 1 20  27 3  o 8.440037 3.228540  9.226182       10.62320 8.513782      67.3   16.16370       14.03355 -0.8449370E-01 16.25758 10.25667 3.753337 8.110910 3.599094 2.145758       5.200098 0.01 
1 1 1 20  27 4  o 15.06113 3.245619  36.92123       13.25420 7.295636      146.7  47.63551       15.52852 8.167872       25.43857 17.06944 3.375755 10.41977 4.567470 6.649665       5.679569 0.01 
1 1 1 20  27 5  o 9.899171 3.525309  15.05693       12.27701 10.70051      -55.3  13.77887       14.10744 19.04564       24.92236 9.806723 3.727940 11.55851 4.767563 -1.751792      6.052041 0.01 
1 1 1 20  27 6  o 14.43427 3.397963  34.27700       13.47441 12.28135      151.9  39.37843       18.89537 28.99868       19.22018 14.87391 4.302989 12.85256 4.422817 2.021349       6.170658 0.02 
1 1 1 20  28 0  o 11.51813 2.793367  21.39363       8.895575 5.281571      24.7   32.86163       15.58601 15.85322       10.83333 13.59014 3.900853 9.882042 3.321731 3.708097       5.123529 0.01 
1 1 1 20  28 1  o 7.225372 3.127200  1.835815       11.60780 12.52184      151.5  -8.335928      17.68006 9.542315       15.38915 7.475892 3.480560 9.104735 3.749979 -1.628843      5.116312 0.01 
1 1 1 20  28 2  o 10.31950 3.392519  17.56097       11.31421 15.06120      -54.9  21.03781       15.60838 13.71118       16.42418 11.12076 3.973335 9.880889 3.944497 1.239867       5.598790 0.02 
1 1 1 20  28 3  o 11.48119 3.648963  22.49000       13.15798 8.262331      19.8   28.69243       15.18883 3.836627       26.34039 12.75873 3.900043 9.954868 4.486721 2.803863       5.944830 0.01 
1 1 1 20  28 4  o 7.156448 3.071475  2.150614       11.01724 18.35856      166.7  2.401224       14.46378 1.804240       17.00414 7.973252 3.470501 8.395790 3.705262 -0.4225378     5.076746 0.01 
1 1 1 20  29 0  o 8.341784 2.973104  10.61414       8.733789 10.34177      -167.2 4.304737       15.12938 13.76758       10.69595 8.186400 3.556511 9.260348 3.291253 -1.073948      4.845732 0.01 
1 1 1 20  29 1  o 5.479199 2.482380  -2.834935      8.187129 15.39369      -30.9  -16.40475      14.25649 3.842377       10.00061 5.949575 2.869189 7.107101 2.982686 -1.157526      4.138679 0.01 
1 1 1 21  0  0  o 63.72318 2.070468  569.6118       36.77359 86.21673      180.0  569.6118       36.77359 569.6118       36.77359 63.72318 2.070468 63.72318 2.070468 0.000000       0.000000 0.15 
1 1 1 21  0  1  o 90.13308 2.191216  1138.193       55.10614 46.63356      0.0    1138.193       55.10614 1138.193       55.10614 90.13308 2.191216 90.13308 2.191216 0.000000       0.000000 0.12 
1 1 1 21  0  2  o 11.66256 5.253187  27.66614       18.34108 24.52451      180.0  27.66614       18.34108 27.66614       18.34108 11.66256 5.253187 11.66256 5.253187 0.000000       0.000000 0.01 
1 1 1 21  0  3  o 55.79396 2.731648  438.8537       42.34789 90.23851      180.0  438.8537       42.34789 438.8537       42.34789 55.79396 2.731648 55.79396 2.731648 0.000000       0.000000 0.14 
1 1 1 21  0  4  o 16.87923 4.945894  49.00361       20.25929 45.89583      0.0    49.00361       20.25929 49.00361       20.25929 16.87923 4.945894 16.87923 4.945894 0.000000       0.000000 0.02 
1 1 1 21  0  5  o 133.3639 2.620035  2493.199       97.53888 2.417570      0.0    2493.199       97.53888 2493.199       97.53888 133.3639 2.620035 133.3639 2.620035 0.000000       0.000000 0.01 
1 1 1 21  0  6  o 157.0435 2.885577  3459.827       126.5123 12.32234      180.0  3459.827       126.5123 3459.827       126.5123 157.0435 2.885577 157.0435 2.885577 0.000000       0.000000 0.06 
1 1 1 21  0  7  o 18.47022 8.453998  71.09888       47.54981 22.11732      180.0  71.09888       47.54981 71.09888       47.54981 18.47022 8.453998 18.47022 8.453998 0.000000       0.000000 0.01 
1 1 1 21  0  8  o 37.74089 2.712811  202.7441       28.25867 49.60991      180.0  202.7441       28.25867 202.7441       28.25867 37.74089 2.712811 37.74089 2.712811 0.000000       0.000000 0.06 
1 1 1 21  0  9  o 14.07947 5.816947  39.35475       22.70345 13.00084      180.0  39.35475       22.70345 39.35475       22.70345 14.07947 5.816947 14.07947 5.816947 0.000000       0.000000 0.01 
1 1 1 21  0  10 o 82.52399 2.339768  956.8809       53.84850 13.76840      0.0    956.8809       53.84850 956.8809       53.84850 82.52399 2.339768 82.52399 2.339768 0.000000       0.000000 0.04 
1 1 1 21  0  11 o 42.05833 2.658457  251.3185       30.94904 37.12202      0.0    251.3185       30.94904 251.3185       30.94904 42.05833 2.658457 42.05833 2.658457 0.000000       0.000000 0.05 
1 1 1 21  0  12 f 55.31028 2.522915  432.3531       38.80165 33.24650      180.0  432.3531       38.80165 432.3531       38.80165 55.31028 2.522915 55.31028 2.522915 0.000000       0.000000 0.07 
1 1 1 21  0  13 o 20.18382 4.807577  66.71058       23.52644 44.64026      180.0  66.71058       23.52644 66.71058       23.52644 20.18382 4.807577 20.18382 4.807577 0.000000       0.000000 0.03 
1 1 1 21  0  14 o 5.062062 3.524212  -16.00672      17.82699 16.19130      0.0    -16.00672      17.82699 -16.00672      17.82699 5.062062 3.524212 5.062062 3.524212 0.000000       0.000000 0.00 
1 1 1 21  0  15 o 52.98467 2.234351  396.7932       32.94187 44.72092      0.0    396.7932       32.94187 396.7932       32.94187 52.98467 2.234351 52.98467 2.234351 0.000000       0.000000 0.08 
1 1 1 21  0  16 o 35.35467 3.647434  183.3522       35.07355 36.02493      180.0  183.3522       35.07355 183.3522       35.07355 35.35467 3.647434 35.35467 3.647434 0.000000       0.000000 0.04 
1 1 1 21  0  17 o 8.004150 4.852672  9.348080       20.09497 28.87231      0.0    9.348080       20.09497 9.348080       20.09497 8.004150 4.852672 8.004150 4.852672 0.000000       0.000000 0.01 
1 1 1 21  0  18 o 52.13517 2.975396  389.0100       43.01421 46.44160      180.0  389.0100       43.01421 389.0100       43.01421 52.13517 2.975396 52.13517 2.975396 0.000000       0.000000 0.08 
1 1 1 21  1  0  o 109.4051 1.637162  1674.177       50.04261 120.6192      -161.6 1671.373       70.75935 1676.982       70.78253 109.2446 2.318319 109.4281 2.315189 -0.1835251     3.276386 0.34 
1 1 1 21  1  1  o 82.01659 1.701676  941.0027       38.99324 33.82849      14.6   967.6464       49.82762 898.9052       62.63255 83.10766 2.147743 80.01647 2.805967 3.091187       3.533589 0.08 
1 1 1 21  1  2  o 62.60704 1.528248  548.2100       26.73178 68.80585      43.9   588.9229       38.48870 510.2689       37.15544 64.81912 2.128181 60.32240 2.208343 4.496723       3.066909 0.12 
1 1 1 21  1  3  o 37.37069 1.760662  195.8540       18.33138 20.60987      -35.8  203.6069       26.10047 188.3068       25.75200 38.03499 2.469497 36.56400 2.536572 1.470989       3.540143 0.02 
1 1 1 21  1  4  o 94.62926 1.811534  1253.379       47.89418 15.76903      60.7   1329.547       81.04375 1212.502       59.37081 97.25384 2.986186 93.01965 2.284480 4.234184       3.759808 0.04 
1 1 1 21  1  5  o 61.02299 1.580155  521.4224       26.91774 74.47469      36.7   514.8042       37.49029 528.4643       38.67208 60.56488 2.219331 61.35902 2.259700 -0.7941437     3.167282 0.13 
1 1 1 21  1  6  o 136.1041 2.206919  2597.580       83.92054 24.21768      122.4  2706.073       154.8542 2552.468       99.85525 138.2595 4.013071 134.8041 2.651289 3.455460       4.809789 0.10 
1 1 1 21  1  7  o 103.3019 1.696782  1494.498       48.97171 60.78404      -136.4 1547.671       70.88114 1445.936       67.73860 104.9874 2.416477 101.4840 2.389064 3.503410       3.398086 0.20 
1 1 1 21  1  8  o 121.4322 2.138531  2069.169       72.55379 23.74135      33.1   2072.988       87.21841 2060.588       130.7321 121.4233 2.570960 120.5003 3.888233 0.9229660      4.661351 0.09 
1 1 1 21  1  9  o 52.41181 1.733668  385.4308       25.35175 48.97024      34.9   380.1728       35.22824 391.0789       36.51178 51.94209 2.434279 52.67338 2.488057 -0.7312889     3.480825 0.09 
1 1 1 21  1  10 o 27.16413 2.366525  104.5718       17.78137 35.08949      -110.7 109.1763       24.53630 99.47876       25.80494 27.59227 3.244761 26.23714 3.616349 1.355125       4.858647 0.03 
1 1 1 21  1  11 o 51.35286 1.949707  370.9885       27.92255 31.23084      -138.8 373.0245       35.37067 367.6211       45.48798 51.38527 2.470976 50.81322 3.220695 0.5720444      4.059384 0.06 
1 1 1 21  1  12 o 59.02549 1.698611  489.5410       27.98288 47.62530      21.7   567.7831       41.29259 423.0938       38.05315 63.41114 2.334737 54.68242 2.497354 8.728722       3.418738 0.10 
1 1 1 21  1  13 o 34.92461 2.012537  172.3521       19.55434 41.60087      -150.3 199.1180       28.26145 147.7697       27.08414 37.37744 2.725008 32.08227 3.058584 5.295170       4.096414 0.05 
1 1 1 21  1  14 o 15.54090 3.645199  36.09396       15.55205 45.02327      43.0   33.38190       24.96422 37.81406       19.88136 15.25089 5.040465 15.85391 4.355293 -0.6030207     6.661446 0.02 
1 1 1 21  1  15 o 11.43409 3.980494  17.36443       15.58703 28.32647      33.4   11.16804       29.44040 19.77785       18.37346 12.68802 5.202044 12.24432 4.317256 0.4436998      6.760174 0.01 
1 1 1 21  1  16 o 34.50708 1.716031  168.1846       16.49224 22.43131      175.4  184.7910       23.35451 151.6659       23.29270 36.01111 2.333828 32.53545 2.583632 3.475658       3.481653 0.03 
1 1 1 21  1  17 o 9.357684 4.017747  0.4512668      18.86481 24.72857      -58.4  0.4512668      18.86481 0.000000       0.000000 9.357684 4.017747 ?        ?        ?              ?        0.01 
1 1 1 21  1  18 o 20.04635 3.140096  59.25199       17.00991 19.29552      114.8  65.40791       23.88631 52.91834       24.22865 20.67531 4.276320 18.44243 4.691708 2.232878       6.348152 0.01 
1 1 1 21  1  19 o 25.29302 4.095802  96.67003       27.95453 21.58008      25.8   96.67003       27.95453 0.000000       0.000000 25.29302 4.095802 ?        ?        ?              ?        0.02 
1 1 1 21  2  0  o 26.64495 2.683395  100.5123       19.70430 44.15449      81.5   100.5123       19.70430 0.000000       0.000000 26.64495 2.683395 ?        ?        ?              ?        0.03 
1 1 1 21  2  1  o 87.42035 1.539960  1068.839       37.61255 1.849511      -151.1 1043.480       52.16314 1096.303       54.28464 86.30101 2.165110 88.48308 2.195866 -2.182068      3.083753 0.00 
1 1 1 21  2  2  o 43.43320 1.631832  264.2630       19.76674 22.10131      -34.2  235.0196       27.28097 296.5833       28.68027 40.88587 2.398766 45.96267 2.240150 -5.076805      3.282126 0.03 
1 1 1 21  2  3  o 112.2049 1.691714  1761.540       53.03342 36.36591      59.4   1790.887       75.80217 1733.403       74.22389 113.0451 2.400044 111.2177 2.388686 1.827385       3.386153 0.11 
1 1 1 21  2  4  o 140.4851 1.895134  2763.060       74.38423 65.08488      -86.9  2742.942       104.8558 2783.440       105.5379 139.8193 2.684197 140.8482 2.681923 -1.028915      3.794421 0.25 
1 1 1 21  2  5  o 85.13703 1.791744  1014.793       42.61921 49.55569      38.3   1028.002       69.06506 1006.669       54.16129 85.48931 2.895763 84.70570 2.290680 0.7836151      3.692243 0.12 
1 1 1 21  2  6  o 34.67699 1.969011  169.0371       18.99819 41.21162      -118.1 185.0458       26.96695 153.2623       26.76912 36.19430 2.685882 32.88092 2.945088 3.313377       3.985913 0.05 
1 1 1 21  2  7  o 64.60171 1.629189  584.7496       29.38189 25.92012      179.9  608.8760       42.15502 561.9553       40.97465 65.82574 2.295663 63.23086 2.323349 2.594875       3.266193 0.06 
1 1 1 21  2  8  f 94.62579 1.681344  1254.361       44.45053 67.21904      63.4   1218.281       62.01788 1292.477       63.74270 93.09225 2.386442 95.91776 2.378596 -2.825508      3.369395 0.21 
1 1 1 21  2  9  o 23.93343 2.567498  81.51282       16.90019 30.12601      6.5    75.08028       22.78409 89.38114       25.19888 22.72699 3.716558 24.83575 3.748133 -2.108765      5.278380 0.02 
1 1 1 21  2  10 o 56.44820 1.858723  447.5630       29.27406 37.32934      -164.7 438.3641       36.10738 465.2078       50.00758 55.77913 2.322011 57.26655 3.137520 -1.487415      3.903302 0.07 
1 1 1 21  2  11 o 76.86775 1.667783  828.8604       35.81744 17.21910      126.6  775.5425       48.89093 890.6256       52.62159 74.16245 2.362587 79.47670 2.372465 -5.314247      3.348195 0.04 
1 1 1 21  2  12 o 41.72248 1.873116  245.1674       21.77894 25.06816      152.9  241.5304       30.64456 248.8792       30.95799 41.23782 2.674208 41.86646 2.660407 -0.6286316     3.772155 0.04 
1 1 1 21  2  13 o 11.85727 3.866980  19.66232       14.71329 37.33955      47.0   16.21570       20.56055 23.27981       21.06406 12.01177 4.515164 13.24242 4.626164 -1.230650      6.464372 0.02 
1 1 1 21  2  14 o 15.25514 4.006393  34.93058       17.29183 36.05328      -33.5  46.94092       35.31180 31.14208       19.83243 17.88514 5.996983 14.54198 4.458680 3.343161       7.472859 0.02 
1 1 1 21  2  15 o 54.25022 1.765858  414.9552       26.72939 49.28752      -109.1 446.8745       43.74969 395.9442       33.76373 55.91169 2.809672 52.82447 2.293191 3.087219       3.626704 0.09 
1 1 1 21  2  16 o 21.17294 2.512577  64.63361       14.57373 24.91537      105.0  60.30896       23.23340 67.43915       18.71310 19.89499 4.305051 21.42800 3.225677 -1.533016      5.379447 0.02 
1 1 1 21  2  17 o 33.10330 1.928999  155.4321       17.76350 20.14771      -45.0  165.7828       29.56497 149.5847       22.22167 33.76974 3.170655 32.31308 2.480394 1.456657       4.025594 0.02 
1 1 1 21  2  18 o 20.88195 4.463326  67.16486       25.25030 33.78431      74.4   67.16486       25.25030 0.000000       0.000000 20.88195 4.463326 ?        ?        ?              ?        0.02 
1 1 1 21  2  19 o 37.92537 3.247137  209.8782       34.07581 32.23134      -146.4 209.8782       34.07581 0.000000       0.000000 37.92537 3.247137 ?        ?        ?              ?        0.04 
1 1 1 21  3  0  o 82.73762 1.781444  957.7582       41.17996 61.50851      81.2   981.6719       49.73046 905.5892       73.45238 83.70980 2.128078 80.23875 3.283442 3.471054       3.912762 0.15 
1 1 1 21  3  1  o 90.30528 1.837783  1141.171       46.36799 62.99859      -35.9  1097.111       54.60473 1255.068       87.79481 88.51127 2.208111 94.46243 3.331804 -5.951164      3.997083 0.16 
1 1 1 21  3  2  o 104.9292 1.640268  1540.272       48.08640 37.16403      -125.9 1565.943       68.42834 1515.227       67.58831 105.7246 2.316590 103.9972 2.326157 1.727364       3.282925 0.11 
1 1 1 21  3  3  o 141.0038 2.208332  2785.169       86.99734 28.87340      96.2   2725.170       154.1135 2813.230       105.3961 138.9902 3.972752 141.6228 2.663671 -2.632599      4.783085 0.11 
1 1 1 21  3  4  o 51.17705 1.609051  366.8325       22.97819 32.32027      -21.0  382.0649       32.19164 351.0099       32.80929 52.16998 2.213603 49.98424 2.356009 2.185738       3.232772 0.05 
1 1 1 21  3  5  o 78.79346 1.568078  868.8015       34.51982 20.02877      -122.9 877.9220       48.73735 859.6200       48.89986 79.10773 2.207277 78.27348 2.238353 0.8342590      3.143612 0.05 
1 1 1 21  3  6  o 37.61765 1.983933  198.8639       20.77741 12.56268      158.4  185.7967       30.49532 210.1855       28.38540 36.20761 3.042671 38.58916 2.648872 -2.381554      4.034151 0.02 
1 1 1 21  3  7  o 15.56594 3.462303  35.54237       14.66852 56.18389      59.8   36.86227       19.59024 33.85805       22.13000 15.85093 4.310664 15.38441 4.708531 0.4665184      6.383737 0.03 
1 1 1 21  3  8  f 45.77730 1.747187  294.0777       22.30501 16.61946      -32.0  297.7796       30.72892 289.9552       32.42769 45.97269 2.400733 45.33459 2.570745 0.6381035      3.517421 0.03 
1 1 1 21  3  9  o 40.70409 2.017844  233.0966       22.87603 48.12061      -82.0  226.5499       28.55519 244.8261       38.22171 40.03921 2.566144 41.47251 3.326546 -1.433304      4.201310 0.07 
1 1 1 21  3  10 o 76.21678 1.653241  814.3987       35.20444 71.13353      99.7   782.3029       47.95178 851.9244       51.84956 74.53928 2.305319 77.76601 2.389241 -3.226723      3.320085 0.18 
1 1 1 21  3  11 o 51.14292 2.080012  368.4155       29.65890 22.04607      -144.5 386.8142       34.41402 315.2948       58.47531 52.34552 2.359189 46.57058 4.552241 5.774933       5.127248 0.04 
1 1 1 21  3  12 f 36.82250 1.944817  191.2314       19.93702 18.11144      -127.3 212.7825       27.64599 167.8786       28.77849 38.71452 2.570479 34.25288 3.038682 4.461636       3.980069 0.02 
1 1 1 21  3  14 o 42.02284 1.697259  248.7622       19.88611 47.88852      -64.2  259.9538       27.61373 236.7048       28.66197 42.80710 2.317506 40.78258 2.527905 2.024521       3.429451 0.07 
1 1 1 21  3  15 o 7.648103 3.265902  0.2193095      12.34134 12.43684      -21.2  -7.090868      16.59849 9.256589       18.45539 7.947537 3.573576 10.50283 4.185106 -2.555291      5.503231 0.00 
1 1 1 21  3  16 o 21.45181 2.519376  66.35301       14.81221 12.90815      35.1   75.52943       23.77500 60.53163       18.93639 22.45121 3.933557 20.19437 3.481987 2.256844       5.253295 0.01 
1 1 1 21  3  17 o 7.712689 3.270710  1.009930       12.22930 36.18425      -141.1 -7.323776      19.43849 6.469241       15.73303 8.631869 3.875404 9.461832 3.831364 -0.8299627     5.449596 0.01 
1 1 1 21  3  19 o 26.41714 3.876330  104.5763       27.75935 14.25412      -62.8  104.5763       27.75935 0.000000       0.000000 26.41714 3.876330 ?        ?        ?              ?        0.01 
1 1 1 21  4  0  o 83.89727 1.517834  984.4144       35.57811 35.40939      -69.9  966.5727       50.31252 1002.260       50.31757 83.05538 2.170050 84.58028 2.131011 -1.524902      3.041435 0.09 
1 1 1 21  4  1  o 57.18570 1.527456  457.7183       24.38249 14.14139      121.3  474.2423       34.87069 441.9109       34.10612 58.15499 2.149863 56.13191 2.178900 2.023079       3.060967 0.02 
1 1 1 21  4  2  o 56.79581 2.625989  453.2949       41.55690 65.82707      178.4  462.5342       61.93401 445.7286       56.04668 57.17211 3.900707 56.17469 3.589856 0.9974174      5.301187 0.11 
1 1 1 21  4  3  o 133.7117 2.143919  2504.424       80.09193 77.28548      -15.7  2518.464       97.34142 2474.997       140.9226 133.9999 2.600054 132.4802 3.811276 1.519653       4.613687 0.28 
1 1 1 21  4  4  o 92.45643 1.608667  1196.187       41.55412 86.14740      -175.7 1210.016       58.97683 1182.553       58.55820 92.91031 2.271991 91.84851 2.281943 1.061798       3.220126 0.23 
1 1 1 21  4  5  f 152.3836 1.987633  3253.390       84.62235 26.40378      93.4   3211.677       118.3661 3296.999       121.0264 151.1842 2.802271 153.1709 2.828089 -1.986771      3.981308 0.13 
1 1 1 21  4  6  o 54.20797 1.671268  411.8626       25.28139 31.95695      36.3   410.9618       34.89952 412.8572       36.67294 54.06613 2.315744 54.17366 2.429142 -0.1075363     3.356099 0.06 
1 1 1 21  4  7  o 83.43436 1.639858  974.9512       38.22626 37.31721      -112.6 948.8864       52.95431 1003.313       55.23818 82.17647 2.308733 84.49501 2.342160 -2.318542      3.288763 0.10 
1 1 1 21  4  8  o 43.53092 2.144086  266.6399       25.99636 28.72876      36.0   282.6385       34.91447 246.7358       38.94343 44.70775 2.809397 41.64400 3.376044 3.063747       4.392082 0.04 
1 1 1 21  4  9  o 31.73675 2.120665  142.0787       18.69588 20.72853      -114.4 118.7451       24.79230 172.8417       28.46688 28.82436 3.128672 34.87388 2.949279 -6.049524      4.299632 0.02 
1 1 1 21  4  10 o 72.77029 1.646236  742.4997       33.47010 13.82171      -157.4 760.1579       46.47893 723.4797       48.23778 73.47485 2.266869 71.64069 2.413444 1.834152       3.311103 0.04 
1 1 1 21  4  11 f 41.34164 1.869322  240.5680       21.53563 40.86282      -10.5  217.0940       29.01613 269.3575       32.13393 39.11178 2.671383 43.58982 2.651102 -4.478039      3.763592 0.06 
1 1 1 21  4  12 o 36.01165 2.400356  183.9106       24.01280 32.69768      83.9   196.5816       27.38514 141.7585       49.94818 37.17632 2.654017 30.35450 6.101436 6.821814       6.653670 0.04 
1 1 1 21  4  13 o 54.45121 1.662757  417.0373       25.26609 25.63744      -97.5  420.0389       34.82050 413.6996       36.71829 54.47994 2.292764 54.02073 2.439118 0.4592094      3.347546 0.05 
1 1 1 21  4  14 f 14.60768 3.212452  31.68740       12.75340 39.69040      -145.3 24.94651       16.88069 40.65162       19.46649 13.12376 4.128238 16.40269 4.222750 -3.278929      5.905418 0.02 
1 1 1 21  4  15 o 9.037748 3.446634  8.498117       12.08294 37.94576      138.3  13.77818       16.22322 1.920429       18.10732 10.83304 4.023007 9.398347 3.982458 1.434692       5.660791 0.01 
1 1 1 21  4  16 o 12.32239 3.836117  22.20208       14.61514 7.172476      123.1  22.24824       20.33379 22.15275       21.02119 12.85275 4.540852 12.91234 4.611367 -0.5958843E-01 6.471788 0.00 
1 1 1 21  4  17 o 9.407174 3.512951  10.14769       12.40353 26.31174      -135.3 0.4550863      20.22906 15.98705       15.70140 9.654485 4.153044 11.11468 3.983535 -1.460191      5.754678 0.01 
1 1 1 21  4  18 o 27.98821 3.629514  116.1301       27.71370 52.36344      20.2   116.1301       27.71370 0.000000       0.000000 27.98821 3.629514 ?        ?        ?              ?        0.04 
1 1 1 21  4  19 o 17.21647 4.769467  46.32981       23.73055 5.717025      177.0  46.32981       23.73055 0.000000       0.000000 17.21647 4.769467 ?        ?        ?              ?        0.00 
1 1 1 21  5  0  o 24.08947 2.085724  81.85643       13.89949 9.695477      11.9   68.72726       18.99618 96.98539       20.39164 21.89458 3.199910 26.14173 2.837397 -4.247147      4.276710 0.01 
1 1 1 21  5  1  o 54.22095 1.916519  412.0378       28.98728 97.40823      -99.7  464.8258       59.70026 395.7536       33.15824 57.34172 3.746969 53.10514 2.239858 4.236584       4.365403 0.16 
1 1 1 21  5  2  o 21.10406 2.469074  63.28140       14.28345 55.83043      75.9   60.16718       18.95694 67.37126       21.72439 20.40868 3.447282 21.57100 3.740178 -1.162323      5.086520 0.03 
1 1 1 21  5  3  o 135.0974 2.152865  2557.070       81.25956 34.74681      -149.8 2549.073       98.32296 2574.302       144.3326 134.7935 2.610810 135.0740 3.828425 -0.2805328     4.633915 0.14 
1 1 1 21  5  4  o 49.08066 1.935838  337.9191       26.49340 36.33645      -69.7  341.1378       30.75656 328.6628       52.15809 49.27967 2.239732 48.09254 3.915654 1.187126       4.510959 0.05 
1 1 1 21  5  5  o 88.44305 1.608872  1094.972       39.75539 34.57552      0.8    1093.145       55.45607 1096.903       57.02185 88.25403 2.250911 88.39458 2.310881 -0.1405487     3.225953 0.10 
1 1 1 21  5  6  o 124.4243 2.061728  2170.958       71.67168 19.15184      162.1  2163.800       88.36816 2184.720       122.5228 124.0940 2.548791 124.3120 3.531289 -0.2179871     4.355036 0.08 
1 1 1 21  5  7  o 27.46422 2.219757  106.5688       16.88769 37.70710      -15.0  96.50198       22.08131 120.7542       26.21201 25.97935 3.103502 29.06566 3.285340 -3.086308      4.519423 0.04 
1 1 1 21  5  8  o 19.54760 2.980119  55.09503       15.76163 22.91396      65.5   51.99547       20.63106 59.44024       24.42737 18.77512 4.052021 20.02731 4.478111 -1.252188      6.039234 0.02 
1 1 1 21  5  9  o 19.40068 3.220143  54.62210       16.84265 48.05001      -146.5 56.79507       23.54083 52.34327       24.10747 19.55530 4.413761 18.74581 4.630503 0.8094902      6.397096 0.03 
1 1 1 21  5  10 o 61.95900 2.043978  540.0854       35.33431 36.41836      -23.6  593.3500       68.15736 520.5084       41.32065 64.39806 3.805128 60.73316 2.440144 3.664902       4.520321 0.08 
1 1 1 21  5  11 o 24.56464 2.434331  85.93712       16.48758 20.50478      98.9   67.83154       21.82915 109.9846       25.15735 21.48767 3.773727 27.61670 3.327458 -6.129030      5.031201 0.02 
1 1 1 21  5  12 o 51.62346 1.720157  374.8698       24.77532 25.21065      178.8  385.8039       33.93452 362.3887       36.25573 52.22217 2.331700 50.53921 2.576158 1.682957       3.474681 0.05 
1 1 1 21  5  13 o 33.43132 2.381601  158.8731       22.09937 10.59843      48.3   164.0656       25.29700 142.1405       45.41115 33.89556 2.693387 30.48945 5.534701 3.406109       6.155262 0.01 
1 1 1 21  5  14 o 24.70963 2.160230  86.92973       14.76359 23.62045      -166.6 108.3943       20.28434 62.75026       21.52895 27.48582 2.675255 20.49739 3.901844 6.988430       4.730896 0.02 
1 1 1 21  5  15 o 11.19667 3.863687  16.88251       14.67126 26.77468      -93.2  19.17359       19.10054 13.58575       22.91233 12.19936 4.390988 11.89838 4.687876 0.3009844      6.423158 0.01 
1 1 1 21  5  16 o 44.34466 1.753576  277.7820       21.68302 31.86130      66.0   337.0656       37.40851 247.7872       26.60881 48.46362 2.774355 41.71282 2.292015 6.750801       3.598663 0.05 
1 1 1 21  5  17 o 16.06081 3.209874  38.51342       13.89943 12.87559      -105.2 33.38190       22.19721 41.82329       17.82710 14.89932 4.739884 16.56105 3.915026 -1.661729      6.147677 0.01 
1 1 1 21  5  18 o 36.79465 3.164052  197.2741       32.21107 38.33934      -2.7   197.2741       32.21107 0.000000       0.000000 36.79465 3.164052 ?        ?        ?              ?        0.04 
1 1 1 21  5  19 o 15.07955 4.846575  34.43225       23.16253 12.95988      176.4  34.43225       23.16253 0.000000       0.000000 15.07955 4.846575 ?        ?        ?              ?        0.01 
1 1 1 21  6  0  o 42.34660 1.733405  251.3489       20.46494 59.38764      -110.5 278.8191       32.11391 232.5650       26.55549 44.51661 2.593252 40.67181 2.346920 3.844799       3.497569 0.08 
1 1 1 21  6  1  o 100.5447 1.611038  1414.357       45.25597 12.81760      26.4   1434.702       64.82902 1395.018       63.20509 101.1866 2.293167 99.78080 2.267223 1.405792       3.224735 0.04 
1 1 1 21  6  2  o 134.7921 1.838563  2543.449       69.23948 52.36208      111.0  2583.738       98.96808 2504.824       96.90337 135.7108 2.610178 133.6253 2.595609 2.085419       3.681061 0.21 
1 1 1 21  6  3  o 58.12307 1.570166  473.0640       25.47458 47.52126      -157.3 510.3047       35.82423 434.9702       36.23221 60.30991 2.129411 55.64917 2.335565 4.660736       3.160578 0.08 
1 1 1 21  6  4  o 120.4899 2.058667  2034.549       69.30229 35.35672      73.1   2024.619       83.36299 2056.769       124.6945 120.1082 2.484218 120.6620 3.703227 -0.5537796     4.459286 0.14 
1 1 1 21  6  5  o 38.28660 2.411947  206.5989       25.66922 68.68187      -17.8  206.5989       25.66922 0.000000       0.000000 38.28660 2.411947 ?        ?        ?              ?        0.09 
1 1 1 21  6  6  o 68.72922 1.614417  661.5181       31.00046 39.34650      111.0  652.3772       42.57965 671.8286       45.22210 68.13844 2.239699 69.12867 2.344827 -0.9902344     3.242602 0.10 
1 1 1 21  6  7  o 41.90038 1.778598  246.5114       20.77387 15.19756      -25.7  252.8280       28.27676 239.1043       30.62039 42.34722 2.399800 41.13102 2.679171 1.216198       3.596804 0.02 
1 1 1 21  6  8  o 20.81305 2.773148  62.10272       15.72482 39.29704      -72.2  82.04830       21.29072 38.16415       23.32471 23.87122 3.278847 16.18470 4.808142 7.686525       5.819714 0.03 
1 1 1 21  6  9  o 51.14454 2.150001  368.2756       30.65343 21.90608      171.0  374.8781       59.46537 365.8863       35.77250 51.04924 4.206604 50.90347 2.523171 0.1457710      4.905294 0.04 
1 1 1 21  6  10 o 31.46437 2.228086  140.0360       19.46003 24.07312      54.1   128.6578       27.32716 151.7423       27.71829 29.91996 3.325155 32.58200 3.081549 -2.662046      4.533498 0.03 
1 1 1 21  6  11 o 30.61788 2.069986  132.5438       17.60326 26.64132      179.1  129.8905       23.08479 136.2302       27.21038 30.16597 2.769932 30.78964 3.210245 -0.6236744     4.240070 0.03 
1 1 1 21  6  12 o 6.087332 2.881105  -15.00506      13.00757 33.61760      9.5    -13.70124      16.32521 -17.27193      21.52601 7.241730 3.362347 8.345405 3.870018 -1.103675      5.126637 0.01 
1 1 1 21  6  13 o 24.15111 2.327289  83.24103       15.50932 13.60228      -128.9 87.44572       20.88352 78.06984       23.15963 24.56159 3.113067 23.00498 3.730983 1.556608       4.859159 0.01 
1 1 1 21  6  14 o 31.28300 2.531061  139.8976       21.93311 38.24653      128.2  139.8976       21.93311 0.000000       0.000000 31.28300 2.531061 ?        ?        ?              ?        0.04 
1 1 1 21  6  15 o 25.01842 2.325591  89.58495       16.06952 43.43892      -1.6   100.8332       24.22810 80.75015       21.47213 26.22455 3.385668 23.42936 3.377661 2.795193       4.782399 0.04 
1 1 1 21  6  16 o 13.00311 3.518029  25.39831       13.08809 27.22628      42.0   30.13538       20.94692 22.36457       16.76311 14.28016 4.610707 12.50249 4.130299 1.777677       6.190152 0.01 
1 1 1 21  6  17 o 28.81280 2.635708  119.7272       20.98271 16.32330      176.4  164.3696       28.88337 69.83846       30.53339 33.60315 3.111846 20.98339 5.227623 12.61975       6.083718 0.02 
1 1 1 21  6  18 o 8.786580 3.725743  1.865478       15.86612 45.50910      -82.3  3.737322       20.10942 -1.221266      25.82349 9.990769 4.213342 10.59469 4.623958 -0.6039228     6.255657 0.01 
1 1 1 21  6  19 o 15.00353 4.707539  34.29857       21.96442 31.70091      94.1   34.29857       21.96442 0.000000       0.000000 15.00353 4.707539 ?        ?        ?              ?        0.02 
1 1 1 21  7  0  o 40.49907 1.659048  229.8886       18.73245 32.87381      89.8   233.8205       26.84516 226.1571       26.15181 40.77508 2.366632 40.10160 2.344377 0.6734772      3.331223 0.04 
1 1 1 21  7  1  o 52.18787 1.692719  381.5555       24.64849 54.94941      -169.1 410.7808       39.00780 362.1303       31.80199 54.05138 2.590597 50.78459 2.246922 3.266796       3.429264 0.09 
1 1 1 21  7  2  o 33.25212 1.864263  155.3060       17.25023 31.55097      -38.6  162.0203       23.26868 147.1129       25.70368 33.89711 2.473995 32.23460 2.884509 1.662514       3.800138 0.03 
1 1 1 21  7  3  o 20.73776 2.557015  61.26812       14.50174 2.872898      55.4   61.36083       18.85827 61.13398       22.68499 20.60698 3.393516 20.43687 4.115460 0.1701107      5.334131 0.00 
1 1 1 21  7  4  o 32.70015 2.107432  150.5388       19.15118 30.43553      60.1   155.7299       22.99288 138.7794       34.60659 33.21076 2.496284 31.04972 4.088493 2.161041       4.790325 0.03 
1 1 1 21  7  5  o 32.39574 1.923555  147.6237       17.33181 36.65841      -135.5 143.0737       22.84436 153.7950       26.60493 31.80019 2.593724 32.92376 2.922626 -1.123569      3.907576 0.04 
1 1 1 21  7  6  o 78.20680 1.896494  857.5634       41.43876 35.59385      -82.7  861.8795       49.41968 847.3428       76.04974 78.31077 2.261115 77.31326 3.530045 0.9975052      4.192119 0.10 
1 1 1 21  7  7  o 52.79465 1.943635  391.5523       28.62025 20.93975      -67.0  376.8987       33.05695 435.4162       57.19313 51.73914 2.292516 55.27825 3.724962 -3.539108      4.373897 0.04 
1 1 1 21  7  8  o 34.59702 2.565241  169.4892       24.61936 8.133374      68.0   203.7671       53.17637 160.1373       27.77545 37.22471 5.259357 33.54037 2.995526 3.684341       6.052604 0.01 
1 1 1 21  7  9  o 61.61994 1.643761  532.8264       28.27370 17.76360      -170.5 550.9355       39.15032 513.0861       40.87556 62.53814 2.244317 60.30505 2.431030 2.233089       3.308605 0.04 
1 1 1 21  7  10 o 61.82375 1.660681  536.7432       28.65885 20.42788      40.1   500.8938       38.65674 580.4929       42.70434 59.57100 2.327104 64.11926 2.387988 -4.548264      3.334352 0.05 
1 1 1 21  7  11 o 58.42761 1.650769  479.7559       26.92028 13.54885      -151.8 509.4318       37.21713 447.1911       38.98653 60.06487 2.221572 56.19313 2.489430 3.871742       3.336562 0.03 
1 1 1 21  7  12 o 16.31892 3.324600  39.41594       14.64274 16.25302      69.5   30.14305       18.67027 54.23459       23.60191 14.30364 4.314082 18.91850 4.526075 -4.614861      6.252732 0.01 
1 1 1 21  7  13 o 34.34603 2.043682  167.0606       19.52237 9.549498      -78.8  177.0672       24.05151 147.7359       33.42365 35.25866 2.456923 31.73942 3.847628 3.519239       4.565163 0.01 
1 1 1 21  7  14 o 13.83351 3.412206  28.66051       13.10471 15.26506      -17.3  27.48767       17.12735 30.31673       20.35299 13.62395 4.136862 14.34466 4.535724 -0.7207098     6.138927 0.01 
1 1 1 21  7  15 o 24.41199 2.324122  85.39204       15.66056 18.86488      -170.6 120.5606       24.09845 59.68213       20.60449 28.81463 3.039126 19.91273 3.842775 8.901909       4.899306 0.02 
1 1 1 21  7  16 o 22.82289 2.526710  75.18912       15.84200 23.61119      -37.1  106.4860       26.87306 58.51961       19.61228 26.77968 3.689664 19.73289 3.693058 7.046791       5.220373 0.02 
1 1 1 21  7  17 o 9.978670 3.936212  9.282152       16.17095 42.11565      155.5  9.642177       20.34455 8.664399       26.64953 10.82404 4.366188 11.79630 4.903621 -0.9722633     6.565752 0.01 
1 1 1 21  7  18 o 25.52376 2.852451  94.90934       19.99367 18.47779      -123.6 92.06760       25.97857 99.03808       31.31351 24.71318 3.891008 25.30613 4.598211 -0.5929546     6.023578 0.02 
1 1 1 21  8  0  o 97.10384 1.598857  1319.412       43.37673 69.71750      130.3  1356.875       62.90588 1285.452       59.89289 98.38652 2.288468 95.76917 2.238405 2.617348       3.201178 0.22 
1 1 1 21  8  1  o 70.67776 1.525273  698.9468       30.11904 37.21939      -79.8  691.6555       42.60257 706.2327       42.58695 70.21674 2.174242 70.95670 2.150671 -0.7399673     3.058220 0.09 
1 1 1 21  8  2  o 56.28434 1.692582  443.8892       26.58609 66.06947      51.0   501.4925       42.10334 405.6902       34.28616 59.72053 2.529102 53.73658 2.288937 5.983948       3.411098 0.12 
1 1 1 21  8  3  o 83.38702 1.792564  973.9071       41.76225 15.93372      -125.0 938.4538       51.14881 1044.808       72.33231 81.76456 2.241142 86.11227 3.011101 -4.347710      3.753591 0.05 
1 1 1 21  8  4  o 15.33271 3.206699  34.36820       13.29446 23.10400      93.5   22.81396       16.40865 56.44496       22.68140 12.79786 4.075703 19.57106 4.268532 -6.773205      5.901840 0.01 
1 1 1 21  8  5  o 35.10305 1.891958  173.2529       18.48670 76.29549      -117.4 164.1955       24.43792 185.3704       28.26621 34.07307 2.586417 36.17580 2.818890 -2.102726      3.825662 0.10 
1 1 1 21  8  6  o 94.64929 1.659934  1255.271       43.89541 40.86033      -7.9   1261.151       61.66882 1249.231       62.49438 94.73118 2.330032 94.24209 2.375371 0.4890900      3.327377 0.15 
1 1 1 21  8  7  o 36.97303 3.510892  195.4654       35.83249 64.17771      136.9  190.1317       55.90824 199.1838       46.68053 35.77433 5.791444 37.02465 4.612415 -1.250320      7.403728 0.09 
1 1 1 21  8  8  o 40.77278 2.080163  234.1879       23.61788 23.21489      54.1   223.6743       26.61871 273.0900       51.20322 39.78797 2.405793 43.48788 4.269192 -3.699905      4.900392 0.03 
1 1 1 21  8  9  o 58.17249 1.656597  475.1174       26.89694 25.93090      -101.2 513.5443       37.28865 433.4384       38.83445 60.36348 2.214769 55.37652 2.516618 4.986965       3.352397 0.06 
1 1 1 21  8  10 o 19.85838 2.850085  56.96754       15.36035 9.197900      166.5  62.07322       19.73516 49.12158       24.46452 20.57359 3.562314 18.06494 4.775475 2.508650       5.957789 0.01 
1 1 1 21  8  11 o 30.50321 2.044440  131.6783       17.32271 7.761234      54.7   124.9144       22.39264 141.7585       27.33639 29.55200 2.743436 31.38297 3.160722 -1.830971      4.185285 0.01 
1 1 1 21  8  12 o 33.76949 2.149321  161.6623       20.17330 24.84313      -86.7  149.2937       24.20344 189.8071       36.51039 32.30711 2.706286 36.12663 3.668042 -3.819523      4.558346 0.03 
1 1 1 21  8  13 o 39.06567 1.890231  215.6763       20.56980 21.38944      97.7   221.5275       30.56553 210.8326       27.80956 39.32657 2.800177 38.42491 2.605837 0.9016647      3.825098 0.03 
1 1 1 21  8  14 o 20.42764 2.622150  60.39218       14.62063 34.69540      7.3    31.14754       19.66114 96.56985       21.86783 14.44599 4.441256 25.75697 3.101104 -11.31098      5.416788 0.03 
1 1 1 21  8  15 o 40.35494 2.350008  232.3733       26.38115 34.58572      -102.7 0.000000       0.000000 232.3733       26.38115 ?        ?        40.35494 2.350008 ?              ?        0.05 
1 1 1 21  8  18 o 10.30000 4.014760  10.83027       16.65347 16.86192      -105.5 17.60953       20.46533 -2.457810      28.65224 11.99374 4.505480 10.98159 4.829477 1.012153       6.604786 0.01 
1 1 1 21  9  0  o 150.7252 1.948361  3182.349       82.04762 6.559477      -124.2 3222.136       117.9025 3144.989       114.2494 151.4471 2.786451 149.6390 2.732740 1.808029       3.902842 0.03 
1 1 1 21  9  1  o 106.1630 1.890186  1578.794       56.06459 29.53530      79.0   1602.625       70.17749 1536.752       93.21297 106.8809 2.350102 104.4245 3.198714 2.456429       3.969225 0.11 
1 1 1 21  9  2  o 70.53962 1.537132  696.4717       30.29389 40.30575      -110.6 735.1802       43.51079 660.0548       42.20319 72.37299 2.154236 68.56414 2.205987 3.808846       3.083360 0.10 
1 1 1 21  9  3  o 37.50391 1.789112  197.5107       18.69264 47.05009      151.3  236.2751       26.12963 156.8773       26.75213 40.96396 2.292219 33.25789 2.908307 7.706066       3.703042 0.07 
1 1 1 21  9  4  o 55.06394 1.722711  425.2493       26.47012 20.63531      -42.8  417.2738       39.22083 431.9208       35.87176 54.40878 2.587517 55.40524 2.322498 -0.9964561     3.476958 0.04 
1 1 1 21  9  5  o 42.19537 1.707328  249.9257       20.08606 18.86571      146.1  246.3132       27.02615 254.3834       30.02132 41.80278 2.323163 42.44703 2.543125 -0.6442490     3.444499 0.03 
1 1 1 21  9  6  o 59.20292 1.612619  491.5261       26.64901 19.90672      105.7  507.9557       37.10902 474.0307       38.29367 60.08313 2.214419 58.00904 2.367741 2.074093       3.241889 0.05 
1 1 1 21  9  7  o 26.33360 2.214677  98.17667       16.14329 34.23280      -101.8 85.20460       20.69881 118.3190       25.79265 24.35100 3.113544 28.72222 3.272460 -4.371227      4.516984 0.04 
1 1 1 21  9  8  o 72.60294 1.900843  740.7855       38.52456 14.40211      -48.0  780.2351       46.37444 652.9333       69.20438 74.42854 2.232645 67.60075 3.677987 6.827789       4.302591 0.04 
1 1 1 21  9  9  o 65.87718 1.890375  610.4323       34.75718 44.59940      141.3  612.8298       40.93234 604.2354       65.80653 65.91951 2.225692 64.94297 3.641404 0.9765396      4.267731 0.12 
1 1 1 21  9  10 o 33.50580 1.928009  158.4750       17.97224 40.80431      -35.5  160.7797       23.54548 155.2578       27.81885 33.62576 2.524687 32.90403 3.061185 0.7217293      3.967984 0.06 
1 1 1 21  9  11 o 11.25168 3.751745  17.41188       13.82311 19.94995      170.1  12.24741       16.22104 31.10934       26.41713 10.60073 4.004848 15.00229 5.184202 -4.401562      6.550936 0.01 
1 1 1 21  9  12 o 36.16990 1.821282  184.7296       18.34576 43.51756      42.6   169.0897       23.92234 207.0613       28.58569 34.43531 2.503604 38.06178 2.705763 -3.626465      3.686351 0.06 
1 1 1 21  9  13 o 16.30781 3.043665  39.26460       13.35774 17.62366      -113.4 34.98292       16.70107 46.86664       22.25369 15.21458 3.908441 17.49241 4.520941 -2.277829      5.976188 0.01 
1 1 1 21  9  14 o 23.90808 3.546048  84.59737       22.96967 38.74452      -150.7 0.000000       0.000000 84.59737       22.96967 ?        ?        23.90808 3.546048 ?              ?        0.04 
1 1 1 21  9  15 o 32.40110 1.954003  149.1083       17.60649 21.28046      92.2   223.8192       29.49874 107.7658       21.94369 39.45116 2.692425 27.23077 2.930358 12.22039       3.979466 0.03 
1 1 1 21  9  16 o 9.803424 3.831304  9.440966       15.19874 9.741546      -124.8 16.02255       18.72764 -3.257982      26.01368 11.51517 4.313247 10.43348 4.594592 1.081694       6.301934 0.00 
1 1 1 21  9  17 o 21.43128 3.264827  68.16647       18.93208 37.48082      68.0   47.89578       23.54087 105.2829       31.85452 17.45520 4.716282 26.12657 4.527924 -8.671364      6.537997 0.03 
1 1 1 21  9  18 o 16.69012 3.807630  42.66992       17.36137 15.26460      -67.4  58.51382       21.97220 16.33766       28.32609 19.47125 4.164956 12.87041 5.165798 6.600840       6.635686 0.01 
1 1 1 21  10 0  o 40.25954 1.910148  227.6075       21.42428 64.97834      24.7   223.6289       26.40246 235.2775       36.65896 39.84737 2.382437 40.73707 3.247790 -0.8896980     4.027921 0.10 
1 1 1 21  10 1  o 14.83652 3.287548  32.24345       13.26876 46.87627      145.8  37.12415       17.54542 25.72283       20.27994 15.88483 3.965844 13.75150 4.542945 2.133324       6.030446 0.02 
1 1 1 21  10 2  o 30.80555 1.947742  133.5719       16.67793 58.54641      -64.3  123.4864       22.23113 146.5554       25.22357 29.50428 2.727779 32.14494 2.837664 -2.640657      3.936130 0.07 
1 1 1 21  10 3  o 48.62908 1.640921  331.6505       22.26240 13.67158      50.3   312.8371       30.32110 353.6543       32.79138 47.13604 2.309431 50.11716 2.348399 -2.981117      3.293698 0.03 
1 1 1 21  10 4  o 75.64055 1.930304  803.1193       40.76019 38.73801      90.9   1015.016       89.10855 747.0518       45.83661 84.48388 3.784763 72.88667 2.253593 11.59721       4.404897 0.12 
1 1 1 21  10 5  o 30.51172 2.088913  131.3436       17.69986 30.06391      -177.7 133.8332       24.03496 128.3936       26.16300 30.67538 2.836533 29.97258 3.172396 0.7028008      4.255586 0.04 
1 1 1 21  10 6  o 82.22308 1.615625  947.6816       37.11464 37.25843      -23.7  941.4970       51.88041 954.1647       53.11750 81.78613 2.272658 82.32421 2.311689 -0.5380783     3.241740 0.13 
1 1 1 21  10 7  o 23.44265 2.385959  78.18684       15.40963 16.23911      81.9   73.47497       19.41542 86.20729       25.33082 22.55942 3.167544 24.29964 3.860052 -1.740221      4.993329 0.01 
1 1 1 21  10 8  o 63.23363 1.611188  561.3197       28.44142 8.032982      -1.5   571.7164       38.88340 549.3568       41.70965 63.68569 2.188555 62.37012 2.398054 1.315567       3.246604 0.02 
1 1 1 21  10 9  o 29.56306 2.050627  123.6277       16.83243 22.47659      -32.2  139.5809       22.15373 101.8398       25.88983 31.31894 2.553952 26.45827 3.595260 4.860672       4.410053 0.03 
1 1 1 21  10 10 o 34.98186 2.201723  173.4038       21.40957 28.39176      164.2  188.0937       24.38992 124.0745       44.69450 36.38852 2.412651 28.33650 5.839720 8.052017       6.318481 0.04 
1 1 1 21  10 11 o 51.18045 1.948053  369.8671       27.80495 46.38035      18.0   358.0317       31.72646 409.0620       57.73569 50.25931 2.265228 52.98520 3.928066 -2.725891      4.534420 0.10 
1 1 1 21  10 12 o 18.15281 2.725253  47.93548       13.39530 23.73448      -130.9 51.95520       16.43373 39.97733       23.12300 18.77004 3.251449 16.23427 4.778202 2.535765       5.779544 0.02 
1 1 1 21  10 13 o 20.13895 4.174317  61.60407       22.71520 24.86012      143.0  0.000000       0.000000 61.60407       22.71520 ?        ?        20.13895 4.174317 ?              ?        0.02 
1 1 1 21  10 15 o 23.60093 2.356402  80.13658       15.33031 23.26174      -165.1 118.3835       24.19597 54.48574       19.81506 28.46468 3.092088 18.92884 3.877322 9.535837       4.959298 0.02 
1 1 1 21  10 16 o 12.11741 4.032677  21.12791       15.97227 33.93568      -6.0   35.19614       20.28555 -1.821109      25.90891 15.11154 4.482630 10.53035 4.612896 4.581191       6.432168 0.01 
1 1 1 21  10 17 o 23.19830 3.088719  79.34752       19.52215 6.141498      34.8   99.55370       24.54720 44.57286       32.20262 25.85315 3.487270 16.90133 5.727005 8.951822       6.705194 0.01 
1 1 1 21  11 0  o 73.31876 1.791055  753.2285       36.68892 44.93211      -13.4  765.8066       45.51591 729.8950       61.99305 73.83773 2.208832 71.89426 3.093538 1.943474       3.801173 0.13 
1 1 1 21  11 1  o 38.71373 1.751878  210.4440       18.89961 37.46254      -168.6 209.8496       26.20430 211.0885       27.28460 38.56576 2.444560 38.66474 2.539821 -0.9897614E-01 3.525133 0.06 
1 1 1 21  11 2  o 79.55942 1.566919  886.6067       34.82965 26.93647      94.6   897.9044       49.60921 875.6246       48.91132 79.92566 2.223758 78.92783 2.220241 0.9978256      3.142383 0.09 
1 1 1 21  11 3  o 16.39479 4.256102  39.75904       19.66407 28.18468      28.5   26.33504       48.09800 42.45308       21.54709 17.11030 6.776212 16.93346 4.484190 0.1768379      8.125578 0.02 
1 1 1 21  11 4  o 98.40051 1.650841  1357.260       45.38511 14.00281      -95.7  1392.467       65.10078 1323.968       63.30533 99.49651 2.341896 97.02023 2.335432 2.476280       3.307373 0.06 
1 1 1 21  11 5  o 54.57499 1.614151  417.8979       24.58506 15.80964      93.3   421.2095       33.53456 414.0497       36.14956 54.68909 2.199215 54.18111 2.393965 0.5079765      3.250787 0.04 
1 1 1 21  11 6  o 57.67239 1.615020  466.7918       25.99734 7.785222      123.8  487.4995       36.14209 444.5905       37.42293 58.82312 2.203040 56.12794 2.391909 2.695179       3.251863 0.02 
1 1 1 21  11 7  o 12.71287 3.597152  23.66956       13.34767 18.68477      144.4  27.15622       16.67777 17.45696       22.26229 13.65839 4.067720 12.52122 4.700073 1.137168       6.215869 0.01 
1 1 1 21  11 8  o 61.71095 1.826854  535.7509       31.46289 45.86596      -36.4  554.4350       38.85259 500.1557       53.62654 62.67391 2.222339 59.17153 3.256371 3.502384       3.942428 0.12 
1 1 1 21  11 9  o 54.62727 1.654999  419.6509       25.22998 27.28476      146.7  448.7056       35.03076 388.3358       36.36796 56.33789 2.229959 52.32567 2.494860 4.012218       3.346199 0.07 
1 1 1 21  11 10 o 35.29074 1.900236  176.0009       18.66701 17.99111      37.7   192.1894       24.81158 154.8859       28.33645 36.75203 2.430001 32.77094 3.132991 3.981091       3.964913 0.03 
1 1 1 21  11 11 o 24.39096 2.610436  85.52032       17.51272 24.24497      106.0  85.94067       19.41390 83.68393       40.57747 24.36989 2.908695 22.92171 6.191445 1.448185       6.840650 0.03 
1 1 1 21  11 12 o 11.62010 4.745214  9.655765       24.37513 33.14196      -86.2  -52.28813      37.84541 53.56765       31.86434 9.682681 4.670798 18.54823 5.644729 -8.865548      7.326617 0.01 
1 1 1 21  11 13 f 26.40928 2.221380  99.69283       16.23863 42.17764      140.8  102.8957       21.91924 95.79646       24.17606 26.59019 3.002961 25.46889 3.489167 1.121300       4.603484 0.05 
1 1 1 21  11 14 o 24.14423 2.287899  83.68542       15.24924 24.32546      37.0   57.23431       21.94361 108.3896       21.20663 19.30431 4.189154 27.32988 2.817641 -8.025564      5.048575 0.02 
1 1 1 21  11 15 o 26.56208 2.621976  102.1298       19.20465 24.24449      -108.8 110.8211       25.23883 90.17698       29.59802 27.38081 3.370256 24.12275 4.558621 3.258060       5.669185 0.03 
1 1 1 21  11 16 o 20.91327 4.118857  67.22215       23.20961 6.894023      53.6   67.22215       23.20961 0.000000       0.000000 20.91327 4.118857 ?        ?        ?              ?        0.01 
1 1 1 21  11 17 o 32.50240 2.492965  152.3560       22.46542 23.38868      -25.8  174.4720       28.90472 118.6127       35.70334 34.54599 3.025248 27.49646 4.823320 7.049522       5.693553 0.03 
1 1 1 21  12 0  o 23.48652 2.274191  78.21138       14.73650 39.82737      -90.7  76.23655       20.04195 80.53565       21.74294 23.01781 3.203148 23.63005 3.390371 -0.6122379     4.664201 0.04 
1 1 1 21  12 1  o 50.46015 1.584172  357.0961       22.30608 17.47168      -71.0  337.9760       30.85310 378.0345       32.28684 48.98867 2.260291 51.82076 2.235288 -2.832088      3.178904 0.04 
1 1 1 21  12 2  o 70.90460 2.483844  708.5547       49.12904 31.99769      103.2  784.5130       80.37447 663.2457       62.07581 74.14602 3.893535 68.37903 3.258669 5.766991       5.077257 0.10 
1 1 1 21  12 3  o 35.03867 1.845191  172.7496       17.99974 23.70872      176.4  176.8557       24.46035 167.9000       26.58285 35.35012 2.492610 34.38171 2.791333 0.9684105      3.742278 0.04 
1 1 1 21  12 4  o 66.25719 1.571172  615.4053       29.08490 40.18364      -42.0  606.2397       40.22571 625.4463       42.10301 65.61691 2.197304 66.63306 2.264875 -1.016151      3.155599 0.12 
1 1 1 21  12 5  o 82.30716 1.605862  950.0765       36.92807 34.78304      106.2  1012.478       52.99755 891.1888       51.48372 84.78182 2.239353 79.51372 2.319966 5.268105       3.224430 0.13 
1 1 1 21  12 6  o 65.09070 1.599041  594.3724       29.07966 19.64812      -97.8  648.5587       41.60892 542.6363       40.65730 67.83078 2.198482 61.99794 2.351464 5.832844       3.219115 0.06 
1 1 1 21  12 7  o 54.80016 1.840305  422.6342       28.13623 33.72998      -24.1  439.0191       34.65031 390.9197       48.20735 55.75815 2.228763 52.26568 3.318442 3.492466       3.997430 0.09 
1 1 1 21  12 8  o 19.26994 2.843005  53.81725       14.84705 12.25652      -136.8 37.77426       19.44280 76.25830       22.99524 15.87072 4.285294 22.76052 3.746369 -6.889798      5.692014 0.01 
1 1 1 21  12 9  o 44.26697 1.736575  276.1245       21.43585 20.18342      176.3  309.0872       29.56151 239.5734       31.12895 46.69812 2.272597 40.96188 2.735712 5.736240       3.556518 0.04 
1 1 1 21  12 10 o 9.212272 3.511276  8.854299       12.53607 31.35761      85.2   0.5261112      15.49174 24.65327       21.33729 8.571815 3.659678 13.42069 4.658069 -4.848873      5.923753 0.01 
1 1 1 21  12 11 o 16.38794 4.146502  40.87891       18.99719 33.31780      -127.1 44.59196       40.86067 39.85498       21.45727 17.69955 6.415376 16.15891 4.556902 1.540644       7.869079 0.02 
1 1 1 21  12 12 o 41.94023 1.976677  249.4109       23.09690 28.46168      145.7  279.6385       27.77379 181.6335       41.58877 44.31897 2.250394 34.75754 4.379720 9.561428       4.924045 0.05 
1 1 1 21  12 13 o 37.70410 2.299936  203.1416       24.11261 61.39821      -25.8  253.2289       30.43558 118.7082       39.51617 41.98150 2.607728 27.39362 5.355159 14.58788       5.956339 0.10 
1 1 1 21  12 14 o 53.16109 1.735937  399.8399       25.74874 21.13883      155.2  536.6313       44.37119 330.3867       31.61680 61.12541 2.604143 48.05770 2.361982 13.06771       3.515753 0.05 
1 1 1 21  12 15 o 35.85368 2.931943  187.1526       29.11348 19.92257      134.5  187.1526       29.11348 0.000000       0.000000 35.85368 2.931943 ?        ?        ?              ?        0.03 
1 1 1 21  12 16 o 20.14853 3.286921  60.70294       17.86575 10.34391      -52.3  63.28812       21.81618 55.43917       31.13016 20.29169 3.990400 18.44606 5.572182 1.845627       6.853649 0.01 
1 1 1 21  12 17 o 8.798390 3.716016  2.607495       15.68011 11.62246      172.4  6.890270       18.91414 -6.804333      28.03890 10.09354 4.157297 10.42188 4.668645 -0.3283329     6.251349 0.00 
1 1 1 21  13 0  o 12.75140 4.247186  22.11564       17.71593 42.50160      -179.6 73.54332       48.56800 14.22282       19.02690 22.24103 7.003209 11.52579 4.341131 10.71524       8.239560 0.03 
1 1 1 21  13 1  o 31.42941 1.933513  139.2050       16.89611 47.08646      5.7    140.0977       23.28791 138.2128       24.55155 31.40550 2.679653 31.15785 2.851930 0.2476444      3.913316 0.07 
1 1 1 21  13 2  o 17.62635 2.889096  45.02040       13.73523 27.70289      111.3  41.11153       17.84522 50.70192       21.51436 16.65127 3.904070 18.45947 4.258295 -1.808197      5.777096 0.02 
1 1 1 21  13 3  o 60.45285 1.812150  513.4991       30.57252 9.080266      -16.8  529.6186       37.19230 479.9126       53.68588 61.31755 2.174431 58.04126 3.324551 3.276287       3.972504 0.03 
1 1 1 21  13 4  o 11.93364 3.568593  20.55315       12.81577 17.27403      -30.7  21.65843       16.10582 18.64533       21.15999 12.46113 4.044549 12.54669 4.605982 -0.8556461E-01 6.129718 0.01 
1 1 1 21  13 5  f 46.32048 1.672287  301.5641       21.60635 25.92677      -174.0 315.0919       29.49331 285.8943       31.74249 47.23626 2.241184 44.91965 2.539607 2.316616       3.387109 0.06 
1 1 1 21  13 6  o 31.24489 2.220589  138.3344       19.25833 29.14692      -40.0  153.8930       22.78525 99.42002       36.03498 32.90411 2.497168 25.61066 5.213535 7.293455       5.780726 0.04 
1 1 1 21  13 7  f 8.840131 3.492631  6.483723       12.74986 11.93954      52.8   6.515902       15.85672 6.424866       21.44497 9.578701 3.857895 10.76301 4.429212 -1.184313      5.873779 0.00 
1 1 1 21  13 8  o 27.24242 2.091597  105.3611       15.79792 46.14576      -178.7 97.98325       20.18633 117.0213       25.37740 26.09456 2.813235 28.41180 3.255699 -2.317244      4.302775 0.06 
1 1 1 21  13 9  o 48.62570 1.807664  333.6934       24.51533 33.53066      29.7   367.0482       35.98118 304.7935       33.49228 50.75210 2.545654 46.21546 2.604399 4.536644       3.641875 0.08 
1 1 1 21  13 10 o 54.94878 1.633004  425.4682       25.04229 17.53164      -147.9 435.9648       34.07645 413.1432       36.92513 55.42709 2.204900 53.85138 2.460728 1.575718       3.304053 0.05 
1 1 1 21  13 11 o 14.17005 3.365078  30.19021       13.12283 10.65579      -22.6  42.30016       16.84315 11.48390       20.93372 16.72936 3.701677 11.22707 4.462636 5.502289       5.798063 0.01 
1 1 1 21  13 12 o 6.853371 3.034029  -3.167730      11.48747 20.97740      -42.7  -4.820133      14.35525 -0.2254695     19.15549 7.523575 3.357509 9.311258 4.023596 -1.787683      5.240438 0.01 
1 1 1 21  13 13 o 27.46386 2.192384  108.0090       16.68288 30.41795      64.5   159.6908       25.54573 69.57647       22.02922 33.20144 2.779397 21.43781 3.817957 11.76363       4.722482 0.04 
1 1 1 21  13 14 o 26.39881 3.280400  103.1249       23.67441 1.228367      -8.0   103.1249       23.67441 0.000000       0.000000 26.39881 3.280400 ?        ?        ?              ?        0.00 
1 1 1 21  13 15 o 23.97904 2.862605  84.27979       18.79969 50.85661      149.7  92.69781       24.01833 70.96519       30.20658 24.86228 3.559135 20.94293 5.189171 3.919350       6.292451 0.05 
1 1 1 21  13 16 o 11.84689 3.983287  20.31018       15.57810 26.19092      -28.9  14.70675       18.62411 33.36281       28.42480 11.18971 4.276177 15.00092 5.361718 -3.811205      6.858112 0.01 
1 1 1 21  14 0  o 33.74324 1.944360  160.4817       18.25288 29.32750      -132.1 157.8002       27.67254 162.5469       24.28490 33.25351 3.011124 33.84575 2.587780 -0.5922356     3.970324 0.05 
1 1 1 21  14 1  o 29.56219 1.979782  123.3685       16.25751 32.41382      -7.1   147.4615       22.60575 97.55754       23.39787 32.23312 2.530460 26.01120 3.293330 6.221920       4.153222 0.05 
1 1 1 21  14 2  o 68.49100 1.552981  657.8888       29.71737 43.86612      -172.1 683.2449       42.77711 634.2371       41.31445 69.62688 2.201760 67.07925 2.207470 2.547623       3.117799 0.16 
1 1 1 21  14 3  o 12.70678 3.552123  23.71248       13.09816 13.18669      11.7   25.22145       16.49694 21.13879       21.54478 13.22787 4.068471 12.98870 4.664936 0.2391644      6.189837 0.01 
1 1 1 21  14 4  o 24.20332 2.291125  83.33833       15.30853 10.53702      53.0   76.33430       19.88489 93.52970       23.98643 22.95672 3.186057 25.37602 3.474362 -2.419302      4.714037 0.01 
1 1 1 21  14 5  o 29.59641 2.709195  125.1521       22.15395 6.066454      -46.2  125.1521       22.15395 0.000000       0.000000 29.59641 2.709195 ?        ?        ?              ?        0.01 
1 1 1 21  14 6  o 47.95841 1.654321  323.6310       22.13323 22.22621      -102.0 340.3050       30.34527 304.6771       32.35336 49.03981 2.220545 46.31317 2.509746 2.726646       3.351066 0.05 
1 1 1 21  14 7  o 14.04163 3.305683  29.37550       12.75203 27.11921      172.3  32.51158       15.87044 23.66197       21.42141 14.72085 3.824595 13.29157 4.663645 1.429285       6.031344 0.02 
1 1 1 21  14 8  o 11.85103 4.332732  17.41498       18.69402 14.05564      45.6   48.23953       44.17593 10.69099       20.63246 18.38511 6.669609 11.11451 4.426313 7.270606       8.004745 0.01 
1 1 1 21  14 9  o 20.30345 2.544929  59.57298       14.12003 13.45435      -132.1 64.72746       17.68123 50.49863       23.45999 21.01531 3.104735 18.09772 4.623475 2.917585       5.569192 0.01 
1 1 1 21  14 10 o 16.39864 3.073126  39.88426       13.56267 34.49197      -35.4  67.36032       17.45601 -1.966079      21.54355 21.45598 2.993332 9.680576 4.224243 11.77540       5.177284 0.03 
1 1 1 21  14 11 o 25.44069 2.249408  92.76640       15.82395 25.56418      38.4   119.6630       22.02140 64.05184       22.75343 28.74172 2.776881 20.47073 4.121109 8.270983       4.969367 0.03 
1 1 1 21  14 12 o 46.57145 1.794905  307.3794       23.31085 12.83189      52.2   417.6558       38.21346 242.0228       29.41846 53.92039 2.543775 40.99839 2.581383 12.92200       3.624131 0.03 
1 1 1 21  14 13 o 31.04981 2.414986  138.8057       20.78540 30.02837      -146.1 227.2567       28.62031 40.08502       30.23619 39.68772 2.595354 16.15543 5.547768 23.53229       6.124834 0.05 
1 1 1 21  14 14 o 42.36205 2.146806  256.6005       25.32576 37.92058      85.5   327.8989       34.64894 174.8158       37.10960 47.64278 2.613052 33.97900 3.984603 13.66379       4.764987 0.07 
1 1 1 21  14 15 o 34.18009 2.358133  168.2691       22.38114 18.28753      -52.1  202.2393       28.98623 118.1162       35.22013 37.26052 2.804997 27.34130 4.784841 9.919220       5.546414 0.03 
1 1 1 21  14 16 o 27.98457 4.634177  123.0242       34.96584 13.10055      -127.0 0.000000       0.000000 123.0242       34.96584 ?        ?        27.98457 4.634177 ?              ?        0.02 
1 1 1 21  15 0  o 46.42503 1.592080  302.7646       20.61981 3.244065      -150.4 358.4251       30.29232 254.7078       28.14732 50.40435 2.156046 42.42536 2.384250 7.978996       3.214527 0.01 
1 1 1 21  15 1  o 32.99049 1.850805  153.4482       16.99086 9.505225      -17.9  154.9818       23.71692 151.8313       24.35312 33.01128 2.592274 32.64890 2.693724 0.3623734      3.738453 0.02 
1 1 1 21  15 2  o 15.47631 3.270277  35.36737       13.69696 10.46292      18.7   34.20309       18.62309 36.73929       20.21563 15.16520 4.234142 15.70291 4.421271 -0.5377140     6.121732 0.01 
1 1 1 21  15 3  o 65.43080 1.812694  602.4359       33.10540 33.27830      -143.2 624.0653       40.82244 560.8848       56.58069 66.48212 2.200809 62.63108 3.244521 3.851036       3.920520 0.11 
1 1 1 21  15 4  o 49.55205 1.651744  345.4002       22.83535 11.44848      -39.1  400.5215       32.98489 294.6664       31.64490 53.21778 2.223336 45.55743 2.495720 7.660351       3.342430 0.03 
1 1 1 21  15 5  o 8.916608 3.469141  7.384134       12.41641 22.79183      50.7   2.103412       15.45685 16.99053       20.84753 8.802405 3.702004 12.14157 4.550215 -3.339168      5.865943 0.01 
1 1 1 21  15 6  o 51.48113 1.828940  373.8978       26.26442 13.47581      141.7  415.0142       32.47845 296.1976       44.64769 54.14098 2.151414 45.18284 3.565717 8.958141       4.164483 0.04 
1 1 1 21  15 7  f 43.62033 2.194429  270.1523       26.65779 32.91683      -103.0 308.8017       55.89688 258.7739       30.32906 45.55231 4.448676 42.56503 2.562185 2.987278       5.133761 0.08 
1 1 1 21  15 8  o 15.38953 3.071481  35.18686       12.74343 25.31756      3.6    32.50873       15.88820 40.01712       21.33753 14.64963 3.836956 16.15477 4.540113 -1.505138      5.944314 0.02 
1 1 1 21  15 9  o 45.04300 1.661346  286.4739       20.87149 8.316141      -122.3 327.7077       29.12604 242.9509       29.92361 47.99986 2.177525 41.14720 2.616486 6.852657       3.404058 0.02 
1 1 1 21  15 10 o 36.36905 1.753960  187.3347       17.76970 22.89127      14.6   202.5136       24.03939 169.0502       26.38428 37.63657 2.297079 34.18727 2.786438 3.449299       3.611206 0.04 
1 1 1 21  15 11 o 20.19200 2.570312  59.35870       14.17206 7.548660      -141.7 74.26901       19.08942 41.04907       21.15384 22.41979 3.132975 16.20705 4.508109 6.212734       5.489862 0.01 
1 1 1 21  15 12 o 28.59452 2.418571  117.9300       19.14098 14.31802      145.9  140.2498       25.13902 87.14052       29.52596 30.97779 2.939791 23.55859 4.650989 7.419199       5.502188 0.02 
1 1 1 21  15 13 o 35.35439 2.278329  179.5782       22.38476 1.893082      34.9   186.8088       28.00902 166.7950       37.24167 35.80128 2.823024 33.05970 4.121237 2.741585       4.995404 0.00 
1 1 1 21  15 14 o 9.564624 3.717937  9.573260       14.25124 14.89071      -80.2  1.424460       16.61147 32.29337       27.73745 8.834126 3.781098 14.76335 5.294193 -5.929226      6.505781 0.01 
1 1 1 21  15 15 o 16.66751 5.429964  45.06939       29.01473 41.71572      40.7   0.000000       0.000000 45.06939       29.01473 ?        ?        16.66751 5.429964 ?              ?        0.03 
1 1 1 21  16 0  o 23.37996 2.238978  77.82201       14.44679 16.31117      92.2   63.04623       20.13219 93.50829       20.74320 20.69318 3.613614 25.48188 2.969188 -4.788694      4.676995 0.02 
1 1 1 21  16 1  o 29.13969 1.957884  120.1059       15.84728 20.82221      -153.4 120.2628       22.07885 119.9392       22.75953 28.98353 2.759828 28.92009 2.853938 0.6344223E-01  3.970090 0.04 
1 1 1 21  16 2  o 24.17501 2.514801  83.63416       16.73765 24.95197      42.2   87.29401       19.56341 73.63880       32.33047 24.60968 2.900975 21.87089 5.338468 2.738789       6.075763 0.03 
1 1 1 21  16 3  o 42.00843 1.821569  248.9153       21.32846 18.71299      28.1   253.2289       31.93558 245.4422       28.65619 42.12237 2.728311 41.54375 2.480182 0.5786171      3.687137 0.05 
1 1 1 21  16 4  o 23.06160 2.321894  76.04792       14.75695 36.80111      -90.9  93.83031       20.14462 55.45408       21.67868 25.49628 2.878199 19.16199 4.168196 6.334288       5.065361 0.05 
1 1 1 21  16 5  o 22.90468 2.300200  75.07583       14.52071 15.96906      178.9  75.06189       19.26719 75.09415       22.09224 22.68008 3.123482 22.52203 3.634634 0.1580467      4.792359 0.02 
1 1 1 21  16 6  o 34.55970 2.401199  170.5733       23.04091 25.11076      129.1  210.2602       51.98333 160.8701       25.70370 37.04345 5.162838 33.43441 2.776671 3.609039       5.862149 0.05 
1 1 1 21  16 7  o 12.92654 3.521643  25.11729       13.06136 26.47192      -17.4  47.70797       17.02539 -7.196936      20.36242 17.82597 3.543323 8.865795 3.974529 8.960175       5.324661 0.02 
1 1 1 21  16 8  o 25.54804 2.358573  93.72936       16.64523 23.86110      170.7  106.0041       19.46191 60.28986       32.12254 27.10544 2.601825 19.40818 5.609157 7.697260       6.183214 0.04 
1 1 1 21  16 9  o 37.54574 1.712017  199.5758       17.91163 35.63157      61.7   218.8176       24.32783 176.7975       26.46918 39.13840 2.234072 34.97302 2.730551 4.165382       3.528029 0.07 
1 1 1 21  16 10 o 14.51781 3.141210  31.75375       12.37043 19.04028      -164.4 23.53856       15.04715 48.88362       21.72814 12.53926 3.890598 17.66034 4.415710 -5.121076      5.885172 0.02 
1 1 1 21  16 11 o 34.36753 1.942353  168.3646       18.57445 25.60990      -141.4 193.6456       27.32032 146.6346       25.32903 36.53704 2.695315 31.67804 2.893792 4.859005       3.954587 0.05 
1 1 1 21  16 12 o 35.79120 1.924633  182.6746       19.17497 27.19130      6.7    265.4511       30.23733 126.9953       24.79915 42.85682 2.536644 29.34746 3.069874 13.50936       3.982297 0.05 
1 1 1 21  16 13 o 13.84446 3.679416  29.63962       14.47401 25.84837      177.9  23.03122       16.72969 49.30897       28.86256 12.44496 4.126743 17.33832 5.389779 -4.893361      6.788205 0.02 
1 1 1 21  16 14 o 13.98493 5.189245  27.80552       26.98224 39.81866      -17.6  0.000000       0.000000 27.80552       26.98224 ?        ?        13.98493 5.189245 ?              ?        0.02 
1 1 1 21  16 15 o 8.487461 3.545295  3.563148       14.02889 16.04788      155.4  14.80033       16.79251 -22.40102      25.52549 10.87431 4.082006 8.657777 4.078927 2.216535       5.770651 0.01 
1 1 1 21  17 0  o 51.05945 1.567965  366.6977       22.34129 10.35433      121.7  395.1052       33.05930 342.8183       30.31012 52.81518 2.245516 49.20063 2.210634 3.614548       3.151071 0.03 
1 1 1 21  17 1  o 7.890980 3.446668  -2.337606      14.37234 24.05106      -110.7 11.27381       16.96302 -36.97218      27.05867 10.55127 4.068518 8.325980 3.999223 2.225289       5.704965 0.01 
1 1 1 21  17 2  o 21.15775 2.408284  64.28320       13.98291 29.34684      62.2   64.40572       19.01595 64.13896       20.63245 20.91675 3.368330 20.77319 3.690166 0.1435604      4.996296 0.04 
1 1 1 21  17 3  o 10.99223 3.552712  17.11463       12.43471 11.18161      161.6  -0.7025629E-01 16.19445 41.80072       19.40971 8.665530 3.721586 16.57781 4.189491 -7.912276      5.603752 0.01 
1 1 1 21  17 4  o 13.71840 3.394745  28.25191       12.93992 34.47887      -148.4 25.83494       17.95043 30.86666       18.67043 13.30571 4.265609 14.34424 4.311388 -1.038521      6.064939 0.03 
1 1 1 21  17 5  o 19.27695 2.768066  54.22619       14.48114 16.16985      70.1   50.09195       20.42470 58.40504       20.53460 18.09932 4.130481 19.65930 3.876410 -1.559984      5.664576 0.02 
1 1 1 21  17 6  o 48.70072 1.618240  334.8120       21.98799 15.59286      4.2    377.4194       31.10397 292.2498       31.08745 51.50056 2.166528 45.18024 2.472202 6.320320       3.287191 0.05 
1 1 1 21  17 7  o 35.68716 1.751220  180.4068       17.40746 22.75670      156.8  202.7136       23.92160 155.2999       25.37869 37.65580 2.284523 32.74781 2.800666 4.907990       3.614246 0.05 
1 1 1 21  17 8  o 8.755927 3.323991  8.381019       11.20653 14.21139      -83.2  15.30686       13.85205 -4.739341      19.06562 10.66866 3.749694 8.751348 3.889599 1.917315       5.402702 0.01 
1 1 1 21  17 9  o 41.16021 1.940175  241.1626       22.24873 12.35172      104.1  262.3100       25.87275 181.1369       43.58966 42.83212 2.169094 34.14105 4.693895 8.691067       5.170844 0.03 
1 1 1 21  17 10 o 12.29757 3.510781  23.01092       12.65790 18.88749      -145.0 17.76040       16.24002 31.13773       20.20436 11.39367 4.054878 14.20981 4.522291 -2.816137      6.073973 0.01 
1 1 1 21  17 11 o 10.62144 3.491545  16.33126       11.98444 17.42049      -106.7 4.703640       16.12405 30.68379       17.91401 9.162112 3.811896 14.04859 4.223288 -4.886482      5.689175 0.01 
1 1 1 21  17 12 o 34.30252 2.215739  169.3653       21.12156 15.10323      -1.2   184.0970       26.68237 144.6422       34.56604 35.51508 2.709515 30.58906 4.151635 4.926023       4.957574 0.03 
1 1 1 21  17 13 o 28.81712 2.432037  120.5634       19.39823 20.44348      33.2   131.8471       24.15914 100.0884       32.54378 29.89670 2.929907 24.89716 4.852958 4.999546       5.668823 0.03 
1 1 1 21  17 14 o 16.56281 3.538525  42.37609       15.87718 14.01387      -162.8 50.58848       19.23664 24.82636       28.12091 17.95387 3.943070 13.60972 5.240884 4.344154       6.558557 0.01 
1 1 1 21  18 0  o 72.41052 1.738070  738.9701       35.16249 7.389351      92.3   800.5608       45.91245 651.5964       54.68439 75.14345 2.189232 67.40360 2.910679 7.739845       3.642086 0.04 
1 1 1 21  18 1  o 42.90397 1.659513  259.6971       19.85497 5.403184      150.1  303.1385       29.74461 224.7845       26.66541 46.14980 2.314279 39.68966 2.416142 6.460140       3.345689 0.02 
1 1 1 21  18 2  o 17.75344 2.895465  46.28054       13.86736 14.17379      124.5  49.94593       19.25002 42.32639       19.99393 18.15208 3.911220 16.61536 4.280646 1.536720       5.798411 0.02 
1 1 1 21  18 3  o 10.93461 4.071482  14.29576       16.63739 25.89488      -124.9 12.98801       44.86575 14.50426       17.91467 14.78181 6.266426 11.17156 4.211329 3.610250       7.550059 0.02 
1 1 1 21  18 4  o 35.40021 1.753793  177.4716       17.29183 27.88657      116.3  227.7572       25.71480 135.9642       23.36273 39.92102 2.315466 30.65654 2.757078 9.264482       3.600397 0.07 
1 1 1 21  18 5  o 26.62361 2.067553  101.2546       15.25876 28.62259      14.2   125.7662       21.20759 74.94667       21.97094 29.51051 2.598714 22.34273 3.645236 7.167780       4.476724 0.05 
1 1 1 21  18 6  o 21.43505 2.416154  66.49376       14.21791 11.74377      40.7   67.18394       19.73928 65.74961       20.49640 21.18174 3.454427 20.87310 3.647320 0.3086472      5.023546 0.02 
1 1 1 21  18 7  o 26.93725 1.926010  103.5184       14.39950 16.92814      -171.0 142.2201       19.63291 58.46276       21.18330 31.48439 2.246684 19.46943 4.027271 12.01497       4.611561 0.03 
1 1 1 21  18 8  o 14.21669 3.379741  30.87201       13.22631 1.220782      15.9   32.10385       14.99126 26.54511       28.09641 14.42657 3.701387 14.01075 5.275659 0.4158134      6.444598 0.00 
1 1 1 21  18 9  o 22.38210 2.203579  72.36577       13.60121 27.06636      -21.7  84.84197       17.14988 51.21573       22.32932 24.10873 2.586494 17.91755 4.474306 6.191181       5.168110 0.04 
1 1 1 21  18 10 o 25.37791 2.207843  92.95158       15.49869 23.44210      159.9  114.4113       21.79000 70.97823       22.04921 27.89990 2.834713 21.46786 3.815981 6.432037       4.753663 0.03 
1 1 1 21  18 11 o 15.92587 3.500553  39.17014       15.15027 25.24319      -13.2  22.57289       17.92583 80.66657       28.34436 12.37937 4.270832 22.35687 4.687817 -9.977503      6.341579 0.02 
1 1 1 21  18 12 o 13.29088 3.675789  27.48985       14.10825 14.89497      -104.2 18.66942       16.54361 51.00862       27.01425 11.50948 4.092967 17.50256 5.168087 -5.993079      6.592533 0.01 
1 1 1 21  18 13 o 9.497931 3.712368  9.614835       14.27119 31.75820      83.7   13.93523       16.64767 -2.360414      27.71623 10.64279 4.048760 10.55400 4.690321 0.8879375E-01  6.196093 0.01 
1 1 1 21  18 14 o 18.08800 3.318063  49.96714       16.15044 28.26509      -109.4 66.82110       19.48399 12.95936       28.87177 20.91361 3.455101 12.23411 5.096285 8.679503       6.157097 0.03 
1 1 1 21  19 0  o 12.08555 3.375506  21.87366       11.83356 40.45726      45.0   32.80036       17.29004 12.24506       16.23054 14.65845 4.075024 10.49438 3.996425 4.164071       5.707646 0.04 
1 1 1 21  19 1  o 30.69200 2.124599  134.4188       18.10608 34.72733      -154.3 153.5961       23.91122 108.6440       27.72079 32.63591 2.645028 26.95607 3.784888 5.679834       4.617526 0.09 
1 1 1 21  19 2  o 21.11803 3.000995  65.63732       17.20848 22.54084      -29.6  56.54681       42.00655 67.47057       18.86403 18.81690 6.535473 21.31842 3.271461 -2.501526      7.308547 0.04 
1 1 1 21  19 3  o 23.58560 2.204139  79.93718       14.35614 27.53783      82.9   83.50302       20.57984 76.55719       20.03637 23.76743 3.178828 22.71432 3.249742 1.053118       4.545962 0.05 
1 1 1 21  19 4  o 29.28699 1.899599  122.1847       15.45959 13.46277      -113.2 125.7793       21.72166 118.4948       22.00746 29.44433 2.669443 28.52060 2.797815 0.9237270      3.867001 0.03 
1 1 1 21  19 5  f 33.09327 1.728122  155.4719       15.92273 33.51108      5.2    200.2368       22.89154 113.5132       22.16244 37.38952 2.201099 27.84917 2.890340 9.540348       3.633029 0.08 
1 1 1 21  19 6  o 5.817554 2.676305  -6.894561      9.999948 32.25257      -134.7 -16.33279      12.63833 8.907155       16.35297 5.780300 2.764913 9.863250 3.936443 -4.082950      4.810440 0.01 
1 1 1 21  19 7  o 16.06419 3.053549  38.86920       13.20404 1.639525      -110.2 39.14266       15.10718 37.98433       27.17541 15.97113 3.483881 15.53333 5.261039 0.4378052      6.309989 0.00 
1 1 1 21  19 8  o 43.90788 1.738877  274.2344       21.28935 19.01125      147.2  336.8746       32.88124 229.0217       27.93519 48.25741 2.446769 39.71965 2.530461 8.537762       3.519931 0.06 
1 1 1 21  19 9  o 11.22808 3.501934  18.96322       12.17357 11.24323      -20.8  7.153811       15.39688 38.65654       19.88281 9.331235 3.785932 15.53800 4.388173 -6.206760      5.795632 0.01 
1 1 1 21  19 10 o 20.66083 3.859844  66.57424       21.46158 2.837894      -82.1  0.000000       0.000000 66.57424       21.46158 ?        ?        20.66083 3.859844 ?              ?        0.00 
1 1 1 21  19 11 o 31.73164 2.223884  145.6279       19.59102 26.74869      101.9  145.9790       24.12286 144.9478       33.57676 31.47805 2.771163 30.51851 4.036800 0.9595394      4.896438 0.05 
1 1 1 21  19 12 o 20.82911 2.902241  64.90312       16.43139 8.897711      -106.0 66.59194       19.80092 61.16833       29.44604 20.78757 3.535831 18.89211 5.341856 1.895460       6.406054 0.01 
1 1 1 21  19 13 o 14.89233 3.653412  34.85344       15.08430 12.17120      -90.4  50.05376       17.91952 -2.108331      27.94321 17.88245 3.708423 10.57028 4.702812 7.312178       5.989060 0.01 
1 1 1 21  20 0  o 10.97074 3.346606  17.83042       11.19144 19.66791      -97.0  25.56285       16.35433 11.02053       15.34776 13.01560 4.058891 10.05753 3.872108 2.958074       5.609619 0.02 
1 1 1 21  20 1  o 14.09901 3.239135  30.17962       12.49074 6.997278      132.2  37.04176       19.03444 24.98977       16.55343 15.38863 4.274764 12.88542 4.092493 2.503206       5.917948 0.01 
1 1 1 21  20 2  f 41.71690 1.601321  246.4367       18.62919 13.90340      38.4   272.2308       27.45255 224.4203       25.36269 43.56033 2.263461 39.51972 2.307084 4.040604       3.232011 0.05 
1 1 1 21  20 3  o 53.67780 1.739812  408.8449       26.05757 11.11148      -176.5 460.7524       34.12983 336.3017       40.34760 56.75340 2.156364 47.92345 3.028910 8.829948       3.718091 0.05 
1 1 1 21  20 4  o 19.66916 2.315569  56.21798       12.48137 1.267159      -144.7 48.28482       17.73550 64.00227       17.56832 17.69862 3.705704 20.69368 3.136879 -2.995066      4.855126 0.00 
1 1 1 21  20 5  o 18.87759 2.386528  52.04285       12.30624 15.24876      -133.7 50.61948       16.38444 53.88516       18.64030 18.25566 3.335212 18.69003 3.700680 -0.4343700     4.981834 0.02 
1 1 1 21  20 6  o 43.91479 1.799313  274.8029       22.02965 17.18992      17.4   316.2260       26.88261 190.1126       38.43851 46.97588 2.053222 35.17438 3.981289 11.80150       4.479551 0.06 
1 1 1 21  20 7  o 19.84951 2.287254  57.45070       12.45290 17.06376      -87.2  56.99313       16.06664 58.13918       19.70813 19.46243 3.055247 19.31469 3.787547 0.1477394      4.866214 0.02 
1 1 1 21  20 8  o 31.94044 2.274260  147.7605       20.16236 20.08106      115.0  147.7605       20.16236 0.000000       0.000000 31.94044 2.274260 ?        ?        ?              ?        0.04 
1 1 1 21  20 9  o 8.756943 3.856269  -1.583228      18.32465 10.44667      -87.4  0.000000       0.000000 -1.583228      18.32465 ?        ?        8.756943 3.856269 ?              ?        0.01 
1 1 1 21  20 10 o 19.32353 2.592420  55.33057       13.64319 4.402421      27.4   73.19956       18.71338 35.05632       19.93309 22.00400 3.132321 14.70009 4.462702 7.303905       5.452260 0.01 
1 1 1 21  20 11 o 39.98522 2.090394  230.6548       23.27168 4.070321      95.4   248.8365       29.43255 200.3296       38.01121 41.20672 2.569303 35.93539 3.845710 5.271332       4.625020 0.01 
1 1 1 21  20 12 o 23.49709 2.694882  81.89360       17.37172 24.94386      -152.1 93.34711       21.15630 58.18917       30.43582 24.87391 3.112206 18.23050 5.510255 6.643412       6.328408 0.04 
1 1 1 21  21 0  o 7.033597 3.001017  0.6820697      10.40527 24.99061      -93.7  -3.962669      16.73580 3.608928       13.28516 8.178841 3.639134 8.309983 3.458950 -0.1311426     5.020720 0.01 
1 1 1 21  21 1  f 18.57439 2.326510  50.31767       11.80931 23.68744      90.3   44.97179       16.72488 55.63300       16.67701 17.06408 3.620343 19.20056 3.222885 -2.136478      4.847048 0.04 
1 1 1 21  21 2  o 41.50434 1.561578  244.2644       18.07561 29.37279      -88.7  250.8058       26.19428 238.3177       24.97483 41.72446 2.255393 40.69706 2.204720 1.027405       3.153980 0.11 
1 1 1 21  21 3  o 5.642001 2.611104  -7.340900      9.725469 11.86784      42.6   -13.64160      13.17029 0.2150176      14.42264 6.161244 2.910991 8.083123 3.492103 -1.921879      4.546279 0.00 
1 1 1 21  21 4  o 7.753547 3.227997  3.094062       11.57369 12.94541      136.2  4.158895       13.14807 -0.5706243     24.39156 8.331277 3.452118 10.12998 4.455420 -1.798705      5.636301 0.01 
1 1 1 21  21 5  o 20.18099 2.621119  60.21808       14.43001 29.56814      -88.8  55.01707       17.11789 72.98950       26.82417 18.95402 3.355263 21.12645 4.668979 -2.172428      5.749535 0.05 
1 1 1 21  21 6  o 10.14213 3.257689  15.27279       10.46603 16.28023      155.1  20.90371       13.44188 6.603365       16.67882 11.68040 3.685125 9.441319 3.897811 2.239084       5.364054 0.01 
1 1 1 21  21 7  o 6.151473 2.764847  -3.794599      9.924426 22.98600      112.0  -11.58588      12.10596 12.17287       17.33057 5.985668 2.816618 10.39319 4.082465 -4.407526      4.959825 0.01 
1 1 1 21  21 8  o 27.06623 3.018241  110.0325       22.43612 7.409148      36.9   0.000000       0.000000 110.0325       22.43612 ?        ?        27.06623 3.018241 ?              ?        0.02 
1 1 1 21  21 9  o 25.44701 2.166635  94.14143       15.25764 18.34670      -29.7  119.6058       22.04124 70.71260       21.14197 28.33770 2.821392 21.24821 3.695436 7.089485       4.649354 0.03 
1 1 1 21  21 10 o 20.21765 2.817394  61.40251       15.48267 21.10376      132.6  60.17528       18.47250 64.30028       28.38540 19.66101 3.490721 19.25405 5.168734 0.4069633      6.237062 0.03 
1 1 1 21  21 11 o 8.434125 3.462081  5.343385       13.05957 15.92000      2.8    -6.433846      14.91430 44.05724       27.04049 7.329215 3.332332 16.00817 5.243681 -8.678958      6.212941 0.01 
1 1 1 21  22 0  o 26.84009 1.816583  103.2143       13.54203 23.75271      119.2  115.9256       20.08323 92.61597       18.33817 28.10346 2.586780 25.06206 2.659507 3.041407       3.710041 0.06 
1 1 1 21  22 1  o 8.499204 3.160959  8.812037       10.02246 21.36482      15.1   -9.117806      14.33339 25.96548       14.01963 6.924131 3.192152 12.87707 3.700735 -5.952935      4.887257 0.02 
1 1 1 21  22 2  o 41.63280 1.664386  247.0451       19.32076 19.74603      -122.1 290.4684       32.06561 222.2943       24.20875 44.53493 2.588233 39.18526 2.220340 5.349674       3.410111 0.08 
1 1 1 21  22 3  o 16.21396 3.174379  40.40415       13.86510 17.37898      34.2   56.06229       16.44559 1.919269       25.78246 19.16458 3.183036 10.51804 4.604716 8.646535       5.597779 0.03 
1 1 1 21  22 4  o 8.113679 3.178648  6.724838       10.48276 6.313836      91.6   8.594722       13.98603 4.327770       15.83533 9.193877 3.649867 8.903758 3.745985 0.2901192      5.230099 0.00 
1 1 1 21  22 5  o 28.51964 1.775271  116.6902       14.07540 3.188694      8.3    132.6477       18.99782 97.27103       20.95739 30.16867 2.270574 25.40812 3.010695 4.760546       3.770913 0.01 
1 1 1 21  22 6  o 19.74197 2.518963  57.82763       13.57782 2.978047      44.2   52.10699       15.44011 77.34366       28.51832 18.45385 3.104814 21.36466 4.884380 -2.910812      5.787663 0.01 
1 1 1 21  22 7  o 24.58620 1.964012  87.50301       13.37898 6.988029      -107.2 105.5459       17.34866 61.02603       21.01585 26.82785 2.337891 19.45059 4.000872 7.377262       4.633866 0.01 
1 1 1 21  22 8  o 9.870923 3.428375  14.03458       11.55952 10.97584      47.0   22.91664       15.50040 2.905125       17.35095 12.09387 3.970572 8.986910 3.855768 3.106965       5.534654 0.01 
1 1 1 21  22 9  o 6.790718 2.962786  -0.6732991     10.59460 8.832845      -103.8 -4.207113      13.77168 4.450544       16.58300 7.242093 3.255838 9.018863 3.815919 -1.776770      5.016146 0.00 
1 1 1 21  22 10 o 6.843527 3.062573  -3.399356      12.03287 1.446443      -110.9 -2.112150      13.71242 -7.709539      25.09217 7.482225 3.313520 9.422114 4.298735 -1.939889      5.427572 0.00 
1 1 1 21  23 0  o 14.29109 2.754345  31.07654       10.59877 15.09090      2.2    29.00275       15.21983 33.02908       14.76822 13.43106 3.854621 14.37398 3.666296 -0.9429207     5.319758 0.02 
1 1 1 21  23 1  o 11.47017 3.199685  20.50740       10.63995 17.82248      -152.7 20.62473       15.08051 20.39111       15.01403 11.59449 3.919189 11.54211 3.910489 0.5237770E-01  5.536422 0.02 
1 1 1 21  23 2  o 17.06338 3.063615  44.79132       14.06857 16.94581      151.0  62.80649       16.71797 1.076318       26.04232 20.28270 3.044032 10.35186 4.576222 9.930838       5.496175 0.03 
1 1 1 21  23 3  o 26.41884 2.037994  101.3800       14.92656 20.78428      -27.9  109.0068       22.53646 95.41953       19.92299 26.77834 3.067555 25.15254 2.887352 1.625801       4.212682 0.05 
1 1 1 21  23 4  f 20.79189 2.149679  63.29130       12.30770 13.27411      108.2  73.89938       16.44061 49.76675       18.56354 22.20089 2.706423 17.53142 3.891500 4.669472       4.740095 0.02 
1 1 1 21  23 5  o 14.84450 3.646870  35.46022       15.01425 5.601512      -136.7 59.08673       26.81515 24.67050       18.12115 18.28849 5.071322 12.47449 4.294435 5.814002       6.645335 0.01 
1 1 1 21  23 6  o 17.77798 2.439973  47.15059       11.79994 20.66944      131.0  56.89482       15.16095 32.17776       18.79336 19.32150 2.897759 13.90097 4.353455 5.420525       5.229682 0.03 
1 1 1 21  23 7  o 11.18407 3.454706  19.59749       11.87958 9.905096      23.9   35.02427       16.54645 3.186509       17.06611 14.59855 3.958130 8.910337 3.823471 5.688217       5.503247 0.01 
1 1 1 21  23 8  o 11.84484 3.770900  22.32600       14.04716 6.443770      -47.4  11.78488       16.78372 46.97911       25.66733 10.07232 3.998388 16.24718 5.087632 -6.174859      6.470788 0.01 
1 1 1 21  23 9  o 13.28041 3.572057  28.38233       13.54093 4.310317      169.7  24.04338       15.73426 40.77252       26.58842 12.24953 3.999157 15.22124 5.203105 -2.971702      6.562436 0.00 
1 1 1 21  24 0  o 10.56930 3.572358  17.11084       12.52948 5.955428      69.0   7.301714       14.35603 48.46869       25.66803 8.915312 3.641289 16.39511 5.080509 -7.479794      6.250645 0.01 
1 1 1 21  24 1  o 12.57556 3.039683  24.87218       10.56054 16.74011      -96.9  6.972880       14.19657 47.04803       15.80177 8.831321 3.615638 17.20581 3.407724 -8.374490      4.968442 0.02 
1 1 1 21  24 2  o 16.36879 2.493074  40.34522       11.04196 21.63378      76.6   41.15401       14.70390 39.29926       16.72128 16.08358 3.379764 15.43382 3.881985 0.6497545      5.147098 0.04 
1 1 1 21  24 3  o 12.46302 3.110762  24.54728       10.79707 15.64007      -54.8  34.04643       14.28530 11.89052       16.48953 14.50290 3.553805 9.998722 3.965111 4.504177       5.324625 0.02 
1 1 1 21  24 4  o 18.36517 2.998805  52.18585       14.85649 11.45978      123.1  58.97215       26.05285 48.91571       18.08514 18.10050 4.990855 17.25008 3.850174 0.8504238      6.303370 0.02 
1 1 1 21  24 5  o 16.48474 2.854252  41.84856       12.66989 9.048381      -118.0 47.30376       18.06692 36.56967       17.77257 16.92410 3.900912 14.72166 4.145700 2.202440       5.692446 0.01 
1 1 1 21  24 6  o 11.41649 3.519907  20.79473       12.33908 13.15900      -21.9  30.70830       17.32636 10.59285       17.57651 13.52879 4.171009 9.943336 4.041074 3.585449       5.807546 0.01 
1 1 1 21  24 7  o 16.29686 2.898576  41.08667       12.71403 14.53907      173.3  53.28119       17.80258 28.39258       18.16358 18.14811 3.637871 13.02991 4.299149 5.118197       5.631766 0.02 
1 1 1 21  24 8  o 6.516977 2.997436  -6.958580      12.53452 6.385706      -116.6 -2.511282      15.21836 -16.33956      22.10262 7.745338 3.456689 8.057257 3.795881 -0.3119183     5.133946 0.00 
1 1 1 21  25 0  o 12.24348 3.091782  23.95021       10.57667 13.47335      -158.7 22.45597       13.99395 25.94099       16.15255 11.71475 3.767334 12.44829 4.051150 -0.7335320     5.532145 0.02 
1 1 1 21  25 1  o 6.959855 3.027086  0.2846667      10.98625 10.42491      54.0   9.631667       12.72837 -27.02254      21.75581 8.940957 3.502646 7.229598 3.500543 1.711360       4.952003 0.01 
1 1 1 21  25 2  o 7.544940 3.284894  0.7514837      12.96492 12.54540      43.2   -16.59547      22.78573 9.056325       15.76584 8.091015 3.824595 9.333065 3.814378 -1.242050      5.401575 0.01 
1 1 1 21  25 3  o 19.87060 2.215190  58.72103       12.08907 22.44509      -175.0 67.12946       16.12953 47.94312       18.26128 20.87662 2.838835 16.87225 3.944856 4.004364       4.860131 0.05 
1 1 1 21  25 4  o 10.35299 3.249598  16.91279       10.46527 0.4029695     -35.5  18.97760       13.59266 13.90711       16.39967 10.94103 3.720623 10.20856 3.982635 0.7324705      5.450176 0.00 
1 1 1 21  25 5  o 11.13224 3.261596  19.89526       10.79495 2.026647      -88.2  28.95196       14.00927 6.658086       16.93668 13.20766 3.666730 9.186723 3.870064 4.020936       5.331257 0.00 
1 1 1 21  25 6  o 11.32160 3.526330  20.72711       12.34826 15.85923      45.6   39.07287       17.08713 0.6730387      17.86498 15.18012 3.980641 8.624367 3.802357 6.555755       5.504855 0.02 
1 1 1 21  25 7  o 10.16091 3.731153  15.06153       13.88685 6.489812      -85.4  15.99391       17.03323 13.21335       23.98143 10.64505 4.084096 11.02547 4.622440 -0.3804207     6.168209 0.01 
1 1 1 21  26 0  o 6.829928 2.927263  1.601692       9.981169 8.503261      22.3   -13.28851      13.26822 21.01257       15.14904 6.025584 2.868540 11.25835 3.923866 -5.232763      4.860580 0.01 
1 1 1 21  26 1  o 10.72966 3.733670  18.57550       13.71315 13.19792      -127.4 15.72463       25.90002 19.68600       16.16485 11.24573 4.763996 11.05521 4.030977 0.1905203      6.240547 0.02 
1 1 1 21  26 2  o 12.58216 3.447938  26.28931       12.47801 11.40136      29.0   28.81174       14.82723 20.16664       23.10043 12.98483 3.827420 11.57893 4.658913 1.405904       6.029479 0.02 
1 1 1 21  26 3  o 6.936399 2.962971  1.863919       10.16410 14.83975      -162.1 6.721543       13.09640 -5.493632      16.11783 8.414897 3.461940 7.503025 3.431571 0.9118724      4.874495 0.01 
1 1 1 21  26 4  o 12.58464 3.124736  25.66622       10.93605 8.964420      -37.7  27.81251       14.11229 22.43983       17.30260 12.81501 3.722061 11.62939 4.180052 1.185618       5.597015 0.01 
1 1 1 21  26 5  o 9.016311 3.395900  11.13031       11.64310 1.361562      174.4  3.830898       16.21750 18.89459       16.72594 8.610505 3.711381 10.99357 4.084439 -2.383065      5.518786 0.00 
1 1 1 21  27 0  o 10.70720 3.521312  19.17451       12.18912 9.132383      105.2  40.90620       18.95691 3.856967       15.91532 14.86380 4.312937 8.405924 3.649832 6.457874       5.650018 0.01 
1 1 1 21  27 1  o 17.45894 2.498888  47.10442       11.84202 12.03958      -69.3  49.69367       16.01716 43.98275       17.58700 17.23998 3.445918 15.73308 3.994454 1.506900       5.275416 0.03 
1 1 1 21  27 2  o 5.926978 2.728881  -5.420495      10.42663 8.489584      -10.7  -9.612150      13.57679 0.6060277      16.27938 6.400705 3.002734 8.104396 3.598560 -1.703691      4.686795 0.01 
1 1 1 21  27 3  o 4.635944 2.274261  -17.90582      10.06794 10.81052      108.2  -23.61140      13.39808 -10.50501      15.25921 5.292323 2.601736 6.769246 3.178075 -1.476923      4.107213 0.00 
1 1 1 21  28 0  o 7.057653 3.015415  2.803603       10.53116 11.89817      -38.4  11.99469       14.66723 -6.976840      15.13017 9.290659 3.721247 6.958471 3.232919 2.332188       4.929447 0.01 
1 1 1 21  28 1  o 7.353528 3.087305  4.183156       10.72092 16.37655      130.5  8.819434       14.40638 -1.571177      16.04973 8.779940 3.623445 7.727600 3.490792 1.052340       5.031399 0.02 
1 1 1 22  0  0  f 62.44183 2.112426  547.3244       36.75688 20.22477      0.0    547.3244       36.75688 547.3244       36.75688 62.44183 2.112426 62.44183 2.112426 0.000000       0.000000 0.04 
1 1 1 22  0  1  o 61.96048 2.103493  538.9702       36.31863 55.10081      0.0    538.9702       36.31863 538.9702       36.31863 61.96048 2.103493 61.96048 2.103493 0.000000       0.000000 0.11 
1 1 1 22  0  2  o 8.457994 4.747972  13.51493       16.94249 9.083827      0.0    13.51493       16.94249 13.51493       16.94249 8.457994 4.747972 8.457994 4.747972 0.000000       0.000000 0.00 
1 1 1 22  0  3  o 57.49830 2.259652  464.9452       36.17249 33.40424      0.0    464.9452       36.17249 464.9452       36.17249 57.49830 2.259652 57.49830 2.259652 0.000000       0.000000 0.07 
1 1 1 22  0  4  o 25.65582 3.143493  96.39861       21.62839 33.77769      0.0    96.39861       21.62839 96.39861       21.62839 25.65582 3.143493 25.65582 3.143493 0.000000       0.000000 0.03 
1 1 1 22  0  5  o 35.20502 2.586607  176.4919       25.11910 38.42919      180.0  176.4919       25.11910 176.4919       25.11910 35.20502 2.586607 35.20502 2.586607 0.000000       0.000000 0.05 
1 1 1 22  0  6  o 129.7429 2.608635  2363.149       94.47380 26.29193      180.0  2363.149       94.47380 2363.149       94.47380 129.7429 2.608635 129.7429 2.608635 0.000000       0.000000 0.12 
1 1 1 22  0  7  o 84.44173 3.655538  1009.669       85.87346 61.69873      0.0    1009.669       85.87346 1009.669       85.87346 84.44173 3.655538 84.44173 3.655538 0.000000       0.000000 0.19 
1 1 1 22  0  8  o 19.93906 4.522036  63.96143       21.96423 15.00038      0.0    63.96143       21.96423 63.96143       21.96423 19.93906 4.522036 19.93906 4.522036 0.000000       0.000000 0.01 
1 1 1 22  0  9  o 47.16697 2.521038  314.9598       33.00401 33.76815      180.0  314.9598       33.00401 314.9598       33.00401 47.16697 2.521038 47.16697 2.521038 0.000000       0.000000 0.06 
1 1 1 22  0  10 o 83.38236 2.344542  978.3135       54.52125 22.81908      180.0  978.3135       54.52125 978.3135       54.52125 83.38236 2.344542 83.38236 2.344542 0.000000       0.000000 0.07 
1 1 1 22  0  11 o 11.62545 5.507498  28.45210       20.29361 35.72189      0.0    28.45210       20.29361 28.45210       20.29361 11.62545 5.507498 11.62545 5.507498 0.000000       0.000000 0.02 
1 1 1 22  0  12 o 20.21419 5.262317  68.82631       25.67908 55.21468      180.0  68.82631       25.67908 68.82631       25.67908 20.21419 5.262317 20.21419 5.262317 0.000000       0.000000 0.04 
1 1 1 22  0  13 o 11.01115 5.136980  25.48170       17.60059 38.86414      0.0    25.48170       17.60059 25.48170       17.60059 11.01115 5.136980 11.01115 5.136980 0.000000       0.000000 0.02 
1 1 1 22  0  14 o 76.19492 2.178198  818.6287       46.28398 11.28874      0.0    818.6287       46.28398 818.6287       46.28398 76.19492 2.178198 76.19492 2.178198 0.000000       0.000000 0.03 
1 1 1 22  0  15 o 8.827488 4.967492  15.41335       18.60287 5.589238      180.0  15.41335       18.60287 15.41335       18.60287 8.827488 4.967492 8.827488 4.967492 0.000000       0.000000 0.00 
1 1 1 22  1  0  o 88.61933 1.544735  1098.796       38.24664 53.03926      -3.0   1094.880       54.02155 1102.731       54.15654 88.39187 2.187479 88.70851 2.185118 -0.3166428     3.091893 0.15 
1 1 1 22  1  1  o 66.90605 1.660410  626.5314       31.03784 9.520624      -73.6  613.6848       39.31737 647.7770       50.56208 66.14177 2.130417 67.87626 2.671438 -1.734489      3.416908 0.02 
1 1 1 22  1  2  o 49.19490 1.564328  339.0471       21.47367 60.19751      40.5   329.7030       30.33160 348.4366       30.40525 48.43760 2.247436 49.80476 2.190436 -1.367161      3.138308 0.09 
1 1 1 22  1  3  o 39.90324 1.697513  223.3666       18.88160 38.02289      -169.6 213.0574       26.38781 234.1828       27.02895 38.88136 2.441456 40.77871 2.382764 -1.897346      3.411491 0.05 
1 1 1 22  1  4  o 21.80856 2.521410  67.70544       15.08056 17.76494      -40.0  67.05027       22.41820 68.24696       20.38128 21.44148 3.885290 21.72038 3.475700 -0.2788906     5.213058 0.01 
1 1 1 22  1  5  o 24.41083 2.246046  84.36240       15.14675 10.37110      139.1  79.96445       21.12278 89.01755       21.73166 23.57603 3.296794 24.91829 3.194919 -1.342268      4.590899 0.01 
1 1 1 22  1  6  o 45.51905 2.106828  291.4786       26.72106 16.30796      136.7  280.3469       54.34816 295.0273       30.68618 44.10230 4.472531 45.74710 2.409363 -1.644802      5.080213 0.03 
1 1 1 22  1  7  o 40.89172 1.767347  234.9094       20.14380 74.09312      28.3   231.5288       27.70474 238.7012       29.34090 40.48896 2.460719 41.09380 2.568403 -0.6048470     3.556942 0.11 
1 1 1 22  1  8  o 36.60271 2.351033  189.3191       23.91554 13.89362      137.0  187.4776       26.95616 196.1283       51.83456 36.36309 2.671957 36.46924 5.237295 -0.1061478     5.879508 0.02 
1 1 1 22  1  9  o 39.95004 1.839763  224.6044       20.47964 30.79172      -135.2 239.4238       29.20507 210.2672       28.72603 41.11242 2.555209 38.48864 2.688259 2.623779       3.708885 0.05 
1 1 1 22  1  10 o 46.23208 1.747071  300.6489       22.52593 13.79599      167.9  281.7018       31.06137 321.6682       32.71594 44.58691 2.503516 47.66384 2.465118 -3.076935      3.513459 0.02 
1 1 1 22  1  11 o 16.35567 3.518049  39.73120       15.59855 33.88280      15.3   28.48050       20.12023 56.68049       24.69558 14.08230 4.516213 19.34404 4.630959 -5.261733      6.468536 0.02 
1 1 1 22  1  12 o 39.25807 1.773772  217.2955       19.40502 8.110568      -135.3 202.8392       27.02084 232.6915       27.88526 37.73237 2.578648 40.45399 2.479095 -2.721622      3.577057 0.01 
1 1 1 22  1  13 o 32.06486 1.797463  145.2877       16.03829 29.41006      -126.7 152.8724       23.25144 138.4036       22.15165 32.70430 2.565201 31.10694 2.571772 1.597361       3.632391 0.03 
1 1 1 22  1  14 o 14.93091 3.022521  33.05440       12.17547 11.23777      -145.0 20.84470       16.99843 45.91816       17.44779 12.25468 4.160804 17.48165 3.688446 -5.226973      5.560299 0.01 
1 1 1 22  1  15 o 32.23867 3.221837  151.2880       28.63132 28.46074      55.4   0.000000       0.000000 151.2880       28.63132 ?        ?        32.23867 3.221837 ?              ?        0.03 
1 1 1 22  1  16 o 11.32474 3.794685  17.99148       14.13882 14.15101      -30.6  29.54337       19.39865 4.900342       20.65065 14.06418 4.425617 10.27584 4.297503 3.788342       6.168842 0.01 
1 1 1 22  1  17 o 41.24568 3.063957  246.9268       35.05572 23.63298      65.2   246.9268       35.05572 0.000000       0.000000 41.24568 3.063957 ?        ?        ?              ?        0.03 
1 1 1 22  2  0  o 86.28603 2.183568  1044.042       52.59798 70.36680      -115.7 1044.042       52.59798 0.000000       0.000000 86.28603 2.183568 ?        ?        ?              ?        0.19 
1 1 1 22  2  1  o 96.15675 1.590540  1293.955       42.73024 18.49731      -123.5 1266.219       59.67883 1323.132       61.20962 95.03577 2.247617 97.14693 2.255172 -2.111160      3.183957 0.06 
1 1 1 22  2  2  o 103.1520 1.641411  1489.491       47.30486 33.27090      131.0  1471.697       66.39102 1507.840       67.41919 102.4280 2.319956 103.6768 2.327508 -1.248734      3.286258 0.11 
1 1 1 22  2  3  o 141.1615 1.891638  2792.130       74.60453 21.53669      -33.7  2824.709       106.6962 2760.964       104.3562 141.7613 2.693892 140.1618 2.664881 1.599457       3.789280 0.11 
1 1 1 22  2  4  o 45.44389 2.098292  290.2963       26.56920 30.15787      -127.0 276.9094       56.96037 294.0189       30.03706 43.82621 4.726535 45.69744 2.360637 -1.871231      5.283251 0.05 
1 1 1 22  2  5  o 17.18469 3.171268  42.96784       14.66520 30.56782      92.0   47.07460       21.24044 39.22673       20.27283 17.83854 4.310308 16.31573 4.362868 1.522810       6.132975 0.02 
1 1 1 22  2  6  o 62.32558 1.605441  544.5712       27.93250 61.49099      74.0   549.7626       39.52351 539.3907       39.48156 62.51259 2.266714 61.91556 2.286284 0.5970306      3.219486 0.14 
1 1 1 22  2  7  o 43.81385 1.747264  269.6012       21.34562 54.71249      -97.4  255.7065       29.62802 284.5970       30.77943 42.54741 2.503468 44.90203 2.462919 -2.354622      3.511883 0.09 
1 1 1 22  2  8  f 49.75610 1.684070  347.5845       23.37712 34.55201      -179.6 330.4656       32.20478 366.6513       33.98769 48.38984 2.389464 50.97555 2.393112 -2.585709      3.381793 0.06 
1 1 1 22  2  9  o 15.20252 4.095538  34.27365       17.78345 49.97009      86.4   27.09687       19.56486 68.38708       42.65546 13.84718 4.454670 21.29012 6.540990 -7.442936      7.913826 0.03 
1 1 1 22  2  10 o 38.40906 2.016874  208.1831       21.56745 28.14774      164.3  197.5699       27.26707 225.9199       35.24933 37.28079 2.634810 39.72074 3.203461 -2.439949      4.147817 0.04 
1 1 1 22  2  11 o 62.05233 1.626897  541.2872       28.18086 15.85323      -103.8 573.9006       40.23433 509.8792       39.48377 63.71031 2.263952 60.01583 2.359331 3.694481       3.269850 0.04 
1 1 1 22  2  12 o 28.69546 2.029551  116.7010       16.16639 26.09694      38.4   99.51073       22.19354 136.1332       23.59634 26.23013 3.087483 30.82383 2.769472 -4.593708      4.147593 0.03 
1 1 1 22  2  13 o 23.55136 2.123317  79.02201       13.82158 47.40685      -92.2  102.5946       19.87265 56.93507       19.23622 26.71505 2.699492 19.55811 3.654667 7.156944       4.543550 0.04 
1 1 1 22  2  14 o 20.76785 3.326583  63.62042       18.65064 12.63701      156.8  0.000000       0.000000 63.62042       18.65064 ?        ?        20.76785 3.326583 ?              ?        0.01 
1 1 1 22  2  15 o 12.83105 3.447844  24.69111       12.62303 23.75941      -1.0   21.88539       19.67426 26.65420       16.45684 12.70261 4.468427 13.37734 4.053643 -0.6747341     6.033147 0.01 
1 1 1 22  2  16 o 24.26240 2.597465  85.03979       17.33367 29.25579      178.4  96.88010       24.57338 73.31415       24.45409 25.57866 3.532785 21.96276 4.136963 3.615896       5.440131 0.02 
1 1 1 22  2  17 o 31.82423 3.284883  148.4043       28.78790 25.75458      1.3    148.4043       28.78790 0.000000       0.000000 31.82423 3.284883 ?        ?        ?              ?        0.03 
1 1 1 22  3  0  o 20.78550 2.901166  61.85437       16.38944 77.64552      -161.5 69.26472       18.24385 30.86108       37.31047 21.99146 3.051386 16.48377 6.104775 5.507692       6.824898 0.05 
1 1 1 22  3  1  o 77.62534 1.815108  843.7983       39.36560 30.75584      118.4  846.7665       47.01737 836.8393       71.99131 77.69180 2.168189 77.00915 3.354051 0.6826477      3.993833 0.08 
1 1 1 22  3  2  o 69.35571 1.530817  673.2165       29.66308 76.72144      -13.6  648.5104       41.17009 699.8874       42.77584 67.97304 2.170659 70.61684 2.170678 -2.643806      3.069788 0.17 
1 1 1 22  3  3  o 78.46085 1.876581  862.6517       41.13686 52.73523      175.1  886.3010       79.76844 854.0834       48.01405 79.11674 3.618288 77.99339 2.205648 1.123360       4.237556 0.15 
1 1 1 22  3  4  o 53.84435 1.578765  406.3312       23.72461 15.27097      28.7   387.7611       32.70357 426.9609       34.46937 52.51175 2.234197 55.10516 2.243569 -2.593403      3.166265 0.03 
1 1 1 22  3  5  o 40.42134 1.761965  229.4240       19.85063 33.10204      20.9   250.6011       27.66999 206.9666       28.49421 42.16628 2.358123 38.25409 2.683061 3.912189       3.572053 0.05 
1 1 1 22  3  6  o 96.05348 1.846739  1293.918       49.55978 12.80009      -57.0  1292.689       80.58393 1294.665       62.85159 95.64981 3.019241 95.96673 2.344147 -0.3169174     3.822413 0.05 
1 1 1 22  3  7  o 39.23070 1.798757  216.3276       19.66311 41.75618      -106.5 216.0444       27.34679 216.6308       28.29300 39.09020 2.517344 39.12732 2.602943 -0.3711319E-01 3.621096 0.06 
1 1 1 22  3  8  o 51.36165 1.652977  370.3258       23.68921 19.63224      134.7  363.6573       32.43249 377.9523       34.68393 50.78224 2.291808 51.74826 2.405535 -0.9660263     3.322496 0.04 
1 1 1 22  3  9  o 59.56322 1.828025  498.7750       30.38483 30.06941      4.2    500.9132       38.39206 495.1904       49.70911 59.57810 2.310831 59.02452 3.024427 0.5535851      3.806192 0.06 
1 1 1 22  3  10 o 33.84415 1.968061  161.7108       18.52914 14.45784      -160.5 169.7974       25.20865 152.2076       27.32778 34.54269 2.631869 32.59295 3.035941 1.949741       4.017919 0.02 
1 1 1 22  3  11 o 31.84587 2.419439  144.2651       21.36566 18.03043      81.2   139.7590       24.17233 160.3592       45.68279 31.24691 2.798456 32.61059 5.187569 -1.363682      5.894254 0.02 
1 1 1 22  3  12 o 54.98751 1.595383  425.3133       24.48388 19.09763      -150.7 468.5777       35.00368 383.8696       34.25920 57.54909 2.180977 52.02187 2.363285 5.527218       3.215863 0.04 
1 1 1 22  3  13 o 13.25734 3.288764  26.23965       12.12246 16.46741      167.3  19.17703       16.27516 35.04070       18.16810 11.87033 4.070416 15.23076 4.155079 -3.360423      5.816612 0.01 
1 1 1 22  3  14 o 11.64257 3.482023  19.92331       12.20090 32.35098      63.1   17.10918       18.32507 22.16414       16.35230 11.71883 4.288909 12.44827 4.077738 -0.7294378     5.917997 0.01 
1 1 1 22  3  15 o 15.88921 3.093197  37.50829       13.23745 34.43980      -80.5  45.85238       21.59049 32.48238       16.75640 17.24938 4.450478 14.62770 3.990314 2.621680       5.977404 0.02 
1 1 1 22  3  16 o 25.34183 2.634826  92.80522       18.38321 12.29984      169.9  112.3488       25.87137 72.87492       26.12607 27.61201 3.427122 21.76232 4.447279 5.849686       5.614575 0.01 
1 1 1 22  3  17 o 33.89557 3.279129  168.2272       30.66627 38.52879      -4.9   168.2272       30.66627 0.000000       0.000000 33.89557 3.279129 ?        ?        ?              ?        0.04 
1 1 1 22  4  0  o 42.68113 1.613768  255.3185       19.20901 49.29897      151.7  283.1242       27.40860 228.4774       26.92904 44.88874 2.192067 40.28749 2.403357 4.601250       3.252888 0.07 
1 1 1 22  4  1  o 64.95222 1.507829  590.3768       27.36258 56.47215      59.2   584.1788       38.81993 596.4966       38.57429 64.51575 2.156697 65.19816 2.120458 -0.6824112     3.024514 0.12 
1 1 1 22  4  2  o 87.29505 2.456175  1070.720       59.84498 46.04650      -76.9  1068.106       86.95995 1073.072       82.48447 86.90433 3.589242 87.16290 3.393598 -0.2585678     4.939551 0.14 
1 1 1 22  4  3  o 61.17759 1.844478  524.9515       31.49056 18.10641      -77.2  540.5515       37.06811 484.4960       59.69361 62.03755 2.141840 58.41695 3.676087 3.620602       4.254538 0.04 
1 1 1 22  4  4  o 60.05950 1.567394  505.4869       26.27844 21.09936      102.7  537.1774       37.25011 474.0901       37.07713 61.82882 2.159699 58.05843 2.290250 3.770397       3.147943 0.05 
1 1 1 22  4  5  o 84.24973 1.596384  994.3232       37.57655 5.563509      13.6   1014.424       53.33199 974.5077       52.95256 84.95155 2.248991 83.25539 2.278622 1.696167       3.201575 0.02 
1 1 1 22  4  6  o 13.62150 3.526474  27.28019       13.52475 20.07007      -39.0  34.62085       17.70948 17.00726       20.95008 15.32267 4.068856 12.30555 4.571328 3.017116       6.119855 0.01 
1 1 1 22  4  7  o 39.09814 1.976934  215.1834       21.52521 24.97583      107.4  202.8157       27.07632 236.4233       35.48314 37.85313 2.575559 40.75965 3.140069 -2.906521      4.061224 0.04 
1 1 1 22  4  8  o 19.24571 2.945815  53.56216       15.33664 19.65271      -135.2 41.15446       20.54487 69.17890       23.04905 16.62969 4.366838 21.68914 3.949088 -5.059448      5.887662 0.01 
1 1 1 22  4  9  o 56.27973 1.646893  444.8751       25.86788 37.21920      -40.4  438.2922       35.66846 452.1791       37.57106 55.71945 2.296140 56.57423 2.382303 -0.8547783     3.308720 0.08 
1 1 1 22  4  10 f 47.45195 1.697349  316.7196       22.46653 58.83567      76.7   361.4402       32.29168 274.7638       31.27753 50.55649 2.292103 43.99806 2.555413 6.558430       3.432764 0.11 
1 1 1 22  4  11 o 57.30086 2.000066  463.3278       31.97052 16.97339      -153.5 527.4647       65.74473 443.4641       36.58785 60.30291 3.923523 55.95187 2.345719 4.351040       4.571261 0.04 
1 1 1 22  4  12 o 30.46785 2.317243  132.1238       19.57738 6.158360      -95.7  142.0820       22.30935 98.77072       40.82865 31.54043 2.553496 25.07578 5.922801 6.464647       6.449800 0.01 
1 1 1 22  4  13 o 21.82012 2.361929  68.29076       14.16979 22.35593      132.5  67.28941       19.14794 69.50296       21.06755 21.39665 3.309803 21.65756 3.608631 -0.2609138     4.896633 0.02 
1 1 1 22  4  14 o 25.26959 2.202754  91.20305       15.39632 17.98897      -55.1  99.43913       24.35139 85.71809       19.87240 26.00715 3.435280 24.26676 2.994536 1.740387       4.557235 0.02 
1 1 1 22  4  15 o 26.28658 2.121734  98.58495       15.45015 13.85153      -165.0 118.1544       25.88604 87.75605       19.25611 28.39059 3.326482 24.57939 2.857247 3.811203       4.385128 0.01 
1 1 1 22  4  16 o 17.55374 4.542395  47.87668       22.44670 16.52385      104.2  47.87668       22.44670 0.000000       0.000000 17.55374 4.542395 ?        ?        ?              ?        0.01 
1 1 1 22  4  17 o 13.89652 4.706766  28.11108       21.75096 34.98877      -29.8  28.11108       21.75096 0.000000       0.000000 13.89652 4.706766 ?        ?        ?              ?        0.02 
1 1 1 22  5  0  o 27.04193 1.979426  103.0031       14.85145 32.73149      55.0   94.33318       20.74706 112.1146       21.26890 25.73788 2.937727 28.11797 2.742192 -2.380089      4.018688 0.03 
1 1 1 22  5  1  o 81.07572 1.847059  920.8172       41.83912 41.49655      51.7   947.4121       81.88500 911.4210       48.67217 81.84630 3.589650 80.59060 2.163608 1.255699       4.191275 0.11 
1 1 1 22  5  2  o 88.92501 1.584196  1107.126       39.35897 41.98304      -151.7 1074.174       54.84738 1142.111       56.51402 87.46485 2.246317 90.21838 2.242076 -2.753532      3.173775 0.14 
1 1 1 22  5  3  o 59.01654 1.856894  488.6685       30.57954 79.92484      34.2   478.0684       35.45694 519.4438       60.41513 58.32439 2.179742 60.49639 3.590570 -2.172001      4.200412 0.18 
1 1 1 22  5  4  o 55.56355 1.889297  433.3944       29.28660 53.98005      -93.6  441.5149       34.51144 412.4995       55.35950 56.03248 2.208839 53.83174 3.703372 2.200741       4.312068 0.11 
1 1 1 22  5  5  o 79.24155 1.583980  879.6928       35.06820 5.336360      115.3  911.0226       49.60159 848.3824       49.58627 80.50216 2.207432 77.66499 2.287699 2.837166       3.179044 0.02 
1 1 1 22  5  6  o 34.73223 1.973965  169.8716       19.07618 27.60479      3.4    178.5980       23.96021 154.7637       31.52644 35.54510 2.427247 32.86163 3.486957 2.683468       4.248576 0.04 
1 1 1 22  5  7  o 45.54266 1.712157  291.3209       21.74697 35.69628      -87.1  297.8789       29.71700 283.7594       31.90966 45.94978 2.322314 44.79691 2.560210 1.152866       3.456561 0.06 
1 1 1 22  5  8  f 15.71046 3.361147  36.37870       14.30717 34.07429      136.7  22.75436       18.68830 55.67095       22.23840 12.94951 4.362883 19.33788 4.233730 -6.388377      6.079409 0.02 
1 1 1 22  5  9  o 34.33949 2.051232  166.5357       19.59006 8.083375      -158.4 145.4061       27.35452 188.7824       28.06832 31.84595 3.114184 36.41072 2.780180 -4.564772      4.174631 0.01 
1 1 1 22  5  10 o 37.27947 2.417283  197.2651       25.04149 7.649515      46.4   243.6803       54.86928 185.0540       28.14337 40.50441 4.951420 35.99846 2.820728 4.505947       5.698514 0.01 
1 1 1 22  5  11 o 11.07805 3.669766  16.95605       13.23060 14.32434      -45.2  9.419937       17.50945 26.98545       20.19930 10.37475 4.094814 13.78247 4.533023 -3.407722      6.108666 0.01 
1 1 1 22  5  13 o 32.27915 2.242383  148.3454       20.09715 6.921127      -16.5  135.7318       22.88169 190.9147       42.03568 30.74094 2.691276 35.81743 4.285578 -5.076492      5.060548 0.01 
1 1 1 22  5  14 o 29.05124 2.057557  120.0670       16.59236 21.00107      -17.2  156.1960       26.85707 97.76512       21.10093 32.86044 2.956918 25.93850 2.964894 6.921940       4.187357 0.02 
1 1 1 22  5  16 f 17.35713 4.549935  46.86453       22.32912 17.47272      -108.9 46.86453       22.32912 0.000000       0.000000 17.35713 4.549935 ?        ?        ?              ?        0.01 
1 1 1 22  5  17 o 30.06434 3.452636  133.5085       28.47528 30.73703      -107.7 133.5085       28.47528 0.000000       0.000000 30.06434 3.452636 ?        ?        ?              ?        0.03 
1 1 1 22  6  0  o 49.01392 1.653612  336.7340       22.61213 39.19790      134.4  342.9857       35.60158 332.5067       29.27539 49.34731 2.591312 48.64696 2.159334 0.7003479      3.373073 0.07 
1 1 1 22  6  1  o 32.13310 1.808275  145.1081       16.16858 77.69974      -77.0  148.1509       22.16546 141.6478       23.63708 32.38684 2.468203 31.62902 2.700649 0.7578144      3.658625 0.09 
1 1 1 22  6  2  o 80.17290 1.557374  900.0112       34.88441 53.39035      91.8   871.0927       48.60131 930.7418       50.10088 78.75076 2.211121 81.40565 2.204855 -2.654892      3.122570 0.16 
1 1 1 22  6  3  o 55.16785 1.578833  426.6099       24.31006 18.43369      -97.3  418.2537       33.54159 435.8567       35.28377 54.53601 2.205904 55.66224 2.273623 -1.126228      3.167866 0.04 
1 1 1 22  6  4  o 41.74274 2.054819  245.1473       23.89069 22.58727      -136.6 271.3600       27.63578 167.6161       47.52851 43.89119 2.261258 33.77470 5.203637 10.11649       5.673722 0.04 
1 1 1 22  6  5  f 22.21475 3.149869  71.09970       19.00236 26.64234      -26.2  71.09970       19.00236 0.000000       0.000000 22.21475 3.149869 ?        ?        ?              ?        0.02 
1 1 1 22  6  6  o 34.43041 1.872200  166.8519       17.94189 33.53539      -111.1 181.2560       24.55429 150.3509       26.28096 35.79405 2.470460 32.49677 2.925909 3.297283       3.829376 0.05 
1 1 1 22  6  7  o 25.92841 2.191221  95.22871       15.72504 10.97194      122.9  78.39487       20.21369 121.0328       25.02639 23.31215 3.186846 29.06782 3.130909 -5.755661      4.467502 0.01 
1 1 1 22  6  8  o 26.28754 2.243448  98.03116       16.31963 43.62111      96.3   110.8747       21.72923 81.41236       24.71731 27.84951 2.831996 23.55853 3.890995 4.290981       4.812489 0.05 
1 1 1 22  6  9  o 38.41717 2.436136  209.2836       26.01328 3.453413      -107.0 202.8123       55.22902 211.1286       29.48919 36.71054 5.558503 38.50649 2.759348 -1.795956      6.205719 0.01 
1 1 1 22  6  10 o 70.71154 1.795123  703.8391       35.43595 15.98964      -17.9  696.2839       54.28499 709.4489       46.77699 69.95932 2.782856 70.79453 2.368283 -0.8352051     3.654183 0.04 
1 1 1 22  6  11 f 52.28376 1.638821  384.7101       23.90961 14.93744      21.1   402.4126       33.10130 365.3981       34.57329 53.30910 2.227362 50.72269 2.446868 2.586407       3.308822 0.03 
1 1 1 22  6  12 f 45.30022 1.617227  289.0334       20.43548 17.58427      -117.3 260.1462       27.37312 325.4045       30.71497 42.79362 2.297894 47.87241 2.303190 -5.078789      3.253460 0.03 
1 1 1 22  6  13 o 30.94786 2.047518  136.0519       17.60438 14.93849      124.9  140.4408       25.70807 132.1767       24.15696 31.15923 2.989697 30.25379 2.893132 0.9054375      4.160348 0.02 
1 1 1 22  6  15 o 10.76044 3.582749  16.25134       12.60672 12.87288      156.3  23.66143       19.59785 11.02061       16.46562 12.96441 4.465870 10.32808 4.001430 2.636332       5.996285 0.00 
1 1 1 22  6  16 o 24.90450 2.882734  90.39098       19.68830 17.57806      100.4  91.85753       25.37309 88.17178       31.21204 24.75135 3.789564 23.74558 4.868272 1.005768       6.169350 0.02 
1 1 1 22  7  0  o 99.60503 1.607982  1389.150       44.74797 22.58135      -93.4  1433.968       65.11548 1349.044       61.59733 101.0756 2.305828 98.04836 2.248592 3.027275       3.220716 0.08 
1 1 1 22  7  1  o 24.76220 2.284240  86.80615       15.62507 43.20814      -51.1  90.19608       22.84017 83.82405       21.42229 25.06120 3.345513 24.16230 3.256145 0.8989029      4.668505 0.04 
1 1 1 22  7  2  o 85.95414 1.574427  1034.751       37.80944 40.68869      -140.3 1045.905       53.76021 1023.835       53.18566 86.27546 2.232173 85.35978 2.232046 0.9156799      3.156680 0.14 
1 1 1 22  7  3  o 20.75822 2.466617  61.43637       14.02610 19.55947      25.1   68.03276       18.15497 51.66965       22.09107 21.74663 3.073672 18.67728 4.319532 3.069349       5.301492 0.02 
1 1 1 22  7  4  o 24.52026 2.376031  85.33279       16.07375 45.37617      -144.6 103.7038       19.96296 51.46695       27.10435 27.00104 2.681668 18.60396 5.075001 8.397083       5.739945 0.05 
1 1 1 22  7  5  o 25.13280 2.216719  89.47195       15.40610 11.89801      122.4  93.58418       20.07421 83.57899       24.03071 25.59544 2.855741 23.98438 3.705431 1.611061       4.678192 0.01 
1 1 1 22  7  6  o 30.30420 2.384772  130.0948       20.02854 40.53826      91.7   133.4065       22.45353 117.1995       44.30737 30.64083 2.648835 27.82124 5.884260 2.819595       6.452972 0.05 
1 1 1 22  7  7  o 10.18628 3.880109  10.58881       15.30201 33.71085      -100.3 17.81914       16.53653 -32.48434      40.36160 11.74556 4.099235 11.34617 5.274460 0.3993874      6.680094 0.01 
1 1 1 22  7  8  o 76.50105 1.973098  823.7509       42.13706 6.977586      48.5   968.8010       87.03329 779.3416       48.15743 82.14603 3.802488 74.30083 2.322697 7.845192       4.455764 0.02 
1 1 1 22  7  9  o 10.06407 3.631039  12.32655       13.07043 22.30935      108.2  5.145718       16.31872 25.17686       21.83008 9.481589 3.878540 13.65285 4.712907 -4.171263      6.103652 0.01 
1 1 1 22  7  10 o 34.25290 1.925662  165.8183       18.35422 18.23759      -46.3  171.8156       24.53938 158.2032       27.65208 34.72044 2.547424 33.17558 3.016251 1.544861       3.948055 0.03 
1 1 1 22  7  11 o 8.493469 3.424076  5.022860       12.50404 19.91902      -146.2 10.72747       15.88585 -4.267128      20.27238 10.25119 3.941285 9.206240 4.055007 1.044953       5.654804 0.01 
1 1 1 22  7  12 o 11.39635 3.450757  18.95337       11.92883 19.35493      37.6   19.93503       15.26903 17.41573       19.10979 11.90315 3.942314 11.90104 4.375784 0.2110481E-02  5.889765 0.01 
1 1 1 22  7  13 o 31.51608 2.266175  141.7054       19.82108 14.34857      -27.6  169.8314       26.43226 105.5693       29.96061 34.34488 2.778316 26.49447 4.186384 7.850409       5.024426 0.02 
1 1 1 22  7  14 o 8.623981 3.398840  6.592660       12.04753 37.16910      -156.1 14.32863       18.23593 0.6012678      16.04850 11.19498 4.242459 8.680983 3.716033 2.513995       5.639801 0.01 
1 1 1 22  7  15 o 39.87903 2.231344  226.9338       24.76205 24.16293      43.2   278.6281       34.21233 170.0606       35.88519 43.94313 2.801224 33.78016 3.872180 10.16297       4.779188 0.04 
1 1 1 22  7  16 o 28.72949 4.124022  124.8193       32.15470 10.28456      165.3  0.000000       0.000000 124.8193       32.15470 ?        ?        28.72949 4.124022 ?              ?        0.01 
1 1 1 22  7  17 o 14.47084 4.575009  31.79684       20.70771 21.59370      -123.3 31.79684       20.70771 0.000000       0.000000 14.47084 4.575009 ?        ?        ?              ?        0.01 
1 1 1 22  8  0  o 76.78331 1.527040  825.5026       32.75882 36.23286      46.2   819.6946       46.45914 831.2455       46.19790 76.39080 2.179030 76.93288 2.151424 -0.5420837     3.062156 0.11 
1 1 1 22  8  1  o 72.41664 1.537176  734.4290       31.10089 49.68212      150.2  738.3226       44.15800 730.5964       43.81066 72.48352 2.183004 72.10406 2.177244 0.3794556      3.083163 0.15 
1 1 1 22  8  2  o 58.43475 1.586325  478.7179       25.87452 24.28942      -72.8  475.2459       36.10808 482.3824       37.09610 58.12134 2.227731 58.54847 2.272098 -0.4271355     3.182015 0.06 
1 1 1 22  8  3  o 40.45123 1.798305  229.9244       20.27304 26.31991      -139.1 214.4616       29.14682 244.4160       28.21662 38.92015 2.697122 41.60965 2.437849 -2.689503      3.635598 0.04 
1 1 1 22  8  4  o 56.94344 1.598614  454.8195       25.40786 56.52703      73.1   472.4478       35.62311 436.5660       36.24935 57.93196 2.204937 55.65890 2.336262 2.273067       3.212456 0.13 
1 1 1 22  8  5  o 57.31413 1.594888  460.8647       25.51410 13.34193      -156.3 467.4760       35.35498 453.6800       36.85662 57.61285 2.200490 56.72704 2.330452 0.8858109      3.205178 0.03 
1 1 1 22  8  6  o 39.13921 1.784232  215.4714       19.45945 42.25842      -134.1 224.1869       26.52391 205.3118       28.63705 39.81686 2.395370 38.03119 2.712932 1.785671       3.619088 0.07 
1 1 1 22  8  7  o 38.55449 2.154786  209.9362       23.11844 9.148417      50.5   222.1937       26.64281 172.5814       46.51060 39.61234 2.418879 34.10058 5.032872 5.511757       5.583975 0.02 
1 1 1 22  8  8  o 13.16120 3.874729  25.35239       15.20372 28.26346      60.4   17.93816       16.57049 64.81590       38.22963 11.73948 4.103012 20.59425 6.164642 -8.854764      7.405236 0.01 
1 1 1 22  8  9  o 11.41531 3.593313  18.57500       12.78729 44.58177      -42.2  10.19228       16.12217 32.79245       20.99625 10.23295 3.960866 14.92809 4.589592 -4.695140      6.062410 0.02 
1 1 1 22  8  10 o 28.57818 2.089699  115.9160       16.56978 22.56218      124.0  122.8679       21.64480 106.0743       25.75353 29.28384 2.675053 26.94549 3.503793 2.338346       4.408228 0.03 
1 1 1 22  8  11 o 16.66656 2.992645  40.86730       13.42305 20.37809      -53.1  51.25014       17.13368 24.36805       21.59856 18.59144 3.424731 13.39445 4.684128 5.196993       5.802572 0.01 
1 1 1 22  8  12 o 9.290670 3.535644  9.174871       12.69822 18.03933      146.0  22.24824       16.21883 -11.53141      20.41159 12.45511 4.059875 8.491975 3.875425 3.963138       5.612620 0.01 
1 1 1 22  8  13 o 46.37469 1.781725  304.0832       23.04219 14.15097      -173.5 448.9752       39.32522 228.3303       28.43468 56.04192 2.518013 39.91149 2.563553 16.13043       3.593354 0.03 
1 1 1 22  8  14 o 28.20511 2.033507  113.3382       15.91692 12.59859      31.7   160.9703       26.31310 85.85146       19.98866 33.35110 2.851234 24.22958 3.017994 9.121527       4.151846 0.01 
1 1 1 22  8  15 o 9.304129 4.248531  -12.62134      24.57719 10.45143      18.5   0.000000       0.000000 -12.62134      24.57719 ?        ?        9.304129 4.248531 ?              ?        0.00 
1 1 1 22  8  16 o 13.41580 4.081464  27.21199       16.66088 35.05842      -15.8  49.88189       21.15643 -9.802593      27.03361 17.91518 4.284629 10.02880 4.530371 7.886383       6.235568 0.02 
1 1 1 22  8  17 o 23.21357 3.877027  81.60233       24.25880 13.97864      162.8  81.60233       24.25880 0.000000       0.000000 23.21357 3.877027 ?        ?        ?              ?        0.01 
1 1 1 22  9  0  o 38.79010 1.711876  211.2899       18.50687 34.52846      93.1   232.6774       26.34098 190.4404       26.00753 40.62313 2.330636 36.70226 2.552169 3.920872       3.456216 0.06 
1 1 1 22  9  1  o 16.37818 3.266362  39.24804       14.42209 28.24091      -132.5 40.76196       17.82684 36.38017       24.53593 16.60799 3.907569 15.93254 4.972019 0.6754513      6.323770 0.02 
1 1 1 22  9  2  o 79.89830 1.844045  895.5384       41.16422 28.88759      115.0  907.0675       50.16986 871.7872       72.00935 80.30061 2.238397 78.40524 3.294594 1.895363       3.983061 0.10 
1 1 1 22  9  3  o 40.72101 1.718255  232.9512       19.50473 18.77204      -37.4  224.0326       26.62282 243.2848       28.65708 39.82451 2.403918 41.49123 2.483459 -1.666721      3.456355 0.03 
1 1 1 22  9  4  o 40.87030 1.874322  234.9757       21.34544 12.18798      103.0  231.6490       30.28108 238.2613       30.09380 40.42946 2.696197 41.01679 2.640080 -0.5873299     3.773527 0.02 
1 1 1 22  9  5  o 95.31673 2.006559  1276.938       53.43576 48.43538      -64.7  1460.363       108.4867 1218.182       61.40060 101.0439 3.849911 92.95840 2.366063 8.085510       4.518857 0.20 
1 1 1 22  9  6  o 60.63775 1.607385  516.2211       27.20763 7.817315      -119.5 593.7177       39.63820 447.1815       37.41296 64.89777 2.189250 56.26291 2.385479 8.634853       3.237797 0.02 
1 1 1 22  9  7  o 42.50323 1.746607  254.2302       20.69672 31.31091      96.6   269.7850       28.53462 236.9629       30.06444 43.65906 2.347943 40.83493 2.649484 2.824127       3.540142 0.06 
1 1 1 22  9  8  o 40.37677 2.097881  230.4611       23.58475 2.453589      101.3  271.4058       27.77829 124.7238       44.63966 43.78082 2.278810 28.44582 5.813353 15.33500       6.244041 0.00 
1 1 1 22  9  9  o 45.57881 1.983776  293.4989       25.20143 5.821971      -77.4  312.7421       29.47521 241.1976       48.59312 46.97678 2.252319 40.42888 4.371463 6.547901       4.917584 0.01 
1 1 1 22  9  10 o 26.45401 2.182092  99.62921       15.98452 2.333704      -20.1  94.41925       20.42955 107.8533       25.66767 25.56056 2.912643 27.16417 3.460496 -1.603613      4.523109 0.00 
1 1 1 22  9  11 o 45.89803 1.641758  296.9539       21.01908 14.43058      139.9  312.7698       28.60530 278.3929       30.98846 46.94442 2.186991 44.16835 2.521659 2.776073       3.337918 0.03 
1 1 1 22  9  12 f 24.20576 2.366774  84.08279       15.80184 16.95759      -80.5  90.17698       21.92525 77.49583       22.79443 24.80025 3.241833 22.79749 3.705905 2.002766       4.923740 0.02 
1 1 1 22  9  14 o 37.05488 3.528093  202.4303       36.08524 1.523527      27.8   0.000000       0.000000 202.4303       36.08524 ?        ?        37.05488 3.528093 ?              ?        0.00 
1 1 1 22  9  15 o 8.866808 3.689417  3.820060       15.10679 41.35876      -17.4  -1.599963      18.49144 14.69720       26.19556 8.969052 3.913680 12.38715 4.969141 -3.418101      6.325286 0.01 
1 1 1 22  9  16 o 6.332208 3.003647  -16.20606      14.28869 9.114257      100.2  -24.40622      17.35405 1.054356       25.17766 6.609640 3.181969 10.64505 4.606444 -4.035406      5.598594 0.00 
1 1 1 22  10 0  o 54.92139 1.752810  423.4196       26.86152 22.74242      137.8  442.0681       34.03942 392.6384       43.73229 56.04601 2.177981 52.64055 2.985763 3.405460       3.695725 0.06 
1 1 1 22  10 1  o 82.07024 1.554487  943.8753       35.64377 29.85085      45.5   974.6130       51.46928 915.5484       49.40960 83.23274 2.215284 80.67485 2.194147 2.557892       3.117974 0.11 
1 1 1 22  10 2  o 83.69852 1.582660  981.9880       37.00977 23.87129      16.0   1012.237       53.43693 954.1016       51.30742 84.79842 2.257509 82.33250 2.232539 2.465919       3.174992 0.09 
1 1 1 22  10 3  o 33.96021 1.846223  162.3745       17.45134 40.82545      -130.0 166.3273       23.96928 157.9156       25.45777 34.25835 2.521927 33.32876 2.758637 0.9295959      3.737672 0.06 
1 1 1 22  10 4  o 13.04324 4.400563  23.06246       19.01241 32.74112      32.4   81.18220       52.20844 14.17648       20.41415 23.11315 7.258605 11.72976 4.478334 11.38339       8.528940 0.02 
1 1 1 22  10 5  o 24.75308 2.381650  87.17799       16.26786 15.54291      34.7   97.81586       22.00646 74.36053       24.15594 26.08359 3.079032 22.46307 3.995400 3.620520       5.044171 0.02 
1 1 1 22  10 6  f 29.17219 2.036198  120.3726       16.49167 21.27793      108.8  130.8603       21.73067 106.1282       25.32532 30.31050 2.590895 27.06702 3.425503 3.243486       4.294975 0.03 
1 1 1 22  10 7  o 37.29408 1.836226  196.1154       19.07390 20.57637      -130.9 192.6890       25.58196 200.4046       28.62255 36.82005 2.501643 37.48673 2.752056 -0.6666756     3.719144 0.03 
1 1 1 22  10 8  f 34.92411 1.891586  172.3031       18.38816 17.10791      20.5   227.1377       25.20821 109.9449       26.88200 40.02187 2.263642 27.43081 3.593979 12.59107       4.247442 0.03 
1 1 1 22  10 9  o 38.93778 1.924654  214.3688       20.87309 28.19232      -112.0 211.1454       25.24351 221.3365       37.11473 38.52832 2.356356 39.06622 3.435386 -0.5378990     4.165848 0.05 
1 1 1 22  10 10 o 47.69184 1.919795  321.5783       25.52827 20.31052      -3.0   348.0879       30.09775 253.6108       48.19289 49.53713 2.180003 41.38538 4.227285 8.151756       4.756297 0.04 
1 1 1 22  10 11 o 34.85242 2.103397  172.6657       20.38632 26.83057      -135.5 185.1059       23.77968 138.1682       39.59919 36.00586 2.377162 30.03260 4.887241 5.973253       5.434705 0.04 
1 1 1 22  10 12 f 26.94797 2.139687  103.6867       15.97752 44.35697      76.6   106.1231       22.82522 101.3458       22.37283 26.95845 3.086016 26.33232 3.100383 0.6261311      4.374457 0.05 
1 1 1 22  10 13 o 40.43926 2.354408  233.9239       26.48582 16.48292      -49.9  0.000000       0.000000 233.9239       26.48582 ?        ?        40.43926 2.354408 ?              ?        0.03 
1 1 1 22  10 14 o 19.82514 3.143589  58.31261       16.83186 13.18600      -119.8 66.15270       21.60834 46.21523       26.84149 20.86726 3.848077 17.09292 5.176427 3.774332       6.450046 0.01 
1 1 1 22  10 15 o 8.893240 3.664159  4.706161       14.69965 17.26334      -38.6  -6.687840      17.37962 33.34371       27.55308 8.118757 3.653110 15.04887 5.288457 -6.930110      6.427519 0.00 
1 1 1 22  10 16 o 10.65441 3.978852  13.78735       15.91198 24.78722      -142.9 8.771344       19.05054 25.36108       28.93776 10.39644 4.213753 14.01939 5.336874 -3.622949      6.799849 0.01 
1 1 1 22  11 0  o 16.33313 3.063780  38.94095       13.46754 13.10750      -33.0  47.93519       18.54871 28.91312       19.58552 18.01761 3.804296 14.22118 4.442855 3.796431       5.849071 0.01 
1 1 1 22  11 1  o 15.59234 3.644708  35.97036       15.59125 44.45769      93.7   35.43712       17.74670 37.77426       32.64076 15.46245 4.057738 16.68632 5.762774 -1.223864      7.048036 0.03 
1 1 1 22  11 2  o 39.15287 1.747186  215.5639       19.06419 7.541180      -137.9 232.5254       26.63782 197.7541       27.29589 40.55956 2.360891 37.33784 2.633494 3.221725       3.536820 0.01 
1 1 1 22  11 3  o 37.26033 2.339752  196.4039       24.23423 33.31370      -62.7  173.6890       54.83807 201.9167       27.01539 33.86248 6.016764 37.73162 2.578175 -3.869144      6.545872 0.06 
1 1 1 22  11 4  o 53.73344 1.616963  405.5205       24.24718 36.41638      112.8  423.8198       33.87135 386.2860       34.72600 54.80519 2.216649 52.27676 2.383855 2.528427       3.255195 0.09 
1 1 1 22  11 5  o 35.00734 1.861914  172.7940       18.14533 31.57198      -146.4 179.2141       24.33528 164.7553       27.23092 35.53166 2.466690 33.95695 2.897940 1.574711       3.805603 0.05 
1 1 1 22  11 6  o 30.03219 2.015090  127.6194       16.81015 23.51827      36.6   125.7199       21.99347 130.2880       26.06904 29.66166 2.682898 30.07579 3.149022 -0.4141350     4.136941 0.03 
1 1 1 22  11 7  o 17.67649 3.020744  45.74321       14.38288 20.03817      -102.9 88.76379       19.69400 -3.429252      21.05507 24.80798 2.895796 9.497847 4.159563 15.31013       5.068294 0.02 
1 1 1 22  11 8  o 27.00113 2.330539  104.0308       17.40932 11.26911      164.6  112.8787       21.01207 84.65788       31.09187 28.03188 2.716935 23.51068 4.892790 4.521204       5.596528 0.01 
1 1 1 22  11 9  o 17.87568 2.815134  46.66664       13.59507 27.06127      33.2   45.14249       17.07382 49.30704       22.47251 17.35402 3.637929 17.94157 4.493371 -0.5875492     5.781428 0.02 
1 1 1 22  11 10 o 22.15814 2.248174  70.34025       13.72547 34.59313      -155.2 87.64548       18.02956 46.48753       21.16730 24.64557 2.660511 17.40816 4.361581 7.237411       5.108983 0.03 
1 1 1 22  11 11 o 33.52216 2.285805  160.5092       21.28020 16.20916      18.6   162.9946       25.19571 154.3245       39.74610 33.63611 2.703842 31.84026 4.601222 1.795845       5.336853 0.03 
1 1 1 22  11 12 o 32.73623 2.384371  153.6760       21.65836 23.35631      -86.9  174.7585       27.34575 118.1926       35.47663 34.73723 2.842463 27.62580 4.768691 7.111437       5.551578 0.03 
1 1 1 22  11 13 o 40.62807 1.837427  234.1700       20.80280 38.45795      105.3  347.5690       35.02721 172.3754       25.85689 49.17672 2.558179 34.52857 2.701821 14.64816       3.720768 0.07 
1 1 1 22  11 14 o 21.39531 3.074991  67.68510       17.85378 7.382730      179.1  89.60406       23.38404 37.04857       27.64580 24.48110 3.519896 15.59849 5.306105 8.882607       6.367450 0.01 
1 1 1 22  11 15 o 11.79456 4.016022  19.83040       15.83741 34.37386      -104.9 20.24303       19.28245 18.97498       27.76343 12.22638 4.410406 13.05356 5.154968 -0.8271780     6.784200 0.01 
1 1 1 22  11 16 o 27.33685 3.306535  110.8211       24.74155 11.74147      132.6  110.8211       24.74155 0.000000       0.000000 27.33685 3.306535 ?        ?        ?              ?        0.01 
1 1 1 22  12 0  o 69.69444 1.532183  681.0608       29.83455 50.26624      -3.0   697.8688       43.21888 665.7599       41.23580 70.37747 2.200712 68.75139 2.149394 1.626083       3.076203 0.18 
1 1 1 22  12 1  o 59.99976 1.552958  505.2165       26.01087 6.118918      178.1  493.3722       36.97557 516.8197       36.59721 59.14465 2.241689 60.55454 2.166661 -1.409889      3.117625 0.02 
1 1 1 22  12 2  o 67.16354 1.822688  634.1985       34.17078 34.05227      -127.3 654.6054       42.14962 595.0687       58.36579 68.13273 2.217205 64.61047 3.243665 3.522263       3.929040 0.12 
1 1 1 22  12 3  o 28.65275 2.019958  116.0950       16.06673 16.09250      130.0  110.6278       21.30918 123.2976       24.45857 27.81448 2.779286 29.31787 3.029577 -1.503391      4.111298 0.02 
1 1 1 22  12 4  o 73.87581 1.586362  766.1528       32.74277 27.50518      -75.5  807.5729       46.77424 726.3533       45.85011 75.63930 2.215730 71.70564 2.291576 3.933662       3.187598 0.10 
1 1 1 22  12 5  o 49.07747 1.677139  338.8922       22.96273 20.70871      -18.6  359.1281       32.11601 317.7277       32.84465 50.37001 2.288096 47.31266 2.493517 3.057346       3.384230 0.05 
1 1 1 22  12 6  o 22.66229 2.359576  73.43590       14.72140 8.718235      134.3  78.78267       19.01194 65.42983       23.26431 23.32711 2.985465 20.89614 4.131326 2.430971       5.097141 0.01 
1 1 1 22  12 7  o 26.72320 2.302796  101.8709       17.02558 21.71544      139.8  93.55542       19.99381 123.8071       32.47390 25.45600 2.860669 28.87097 4.144565 -3.414970      5.035955 0.03 
1 1 1 22  12 8  o 32.35561 2.030676  148.5545       18.26440 22.93748      -19.4  148.3089       24.85983 148.8425       26.92288 32.10659 2.799322 32.08231 3.039884 0.2428818E-01  4.132445 0.04 
1 1 1 22  12 9  o 29.12592 1.919160  120.3719       15.53012 31.94450      -158.0 106.5095       19.77566 142.6770       25.08511 27.19949 2.635291 31.42864 2.889100 -4.229151      3.910455 0.05 
1 1 1 22  12 10 o 39.63256 1.712212  222.0463       18.91450 6.048146      153.3  235.5960       26.21449 207.3321       27.31790 40.62887 2.319014 38.00584 2.588124 2.623032       3.475085 0.01 
1 1 1 22  12 11 o 30.38291 2.021266  131.4959       17.06032 1.952219      -53.9  132.3245       24.77864 130.7490       23.52408 30.14310 2.981248 30.01823 2.838613 0.1248722      4.116499 0.00 
1 1 1 22  12 12 o 16.41367 3.679904  41.09196       16.45755 38.31337      -6.9   45.69960       20.32236 32.31246       28.05239 17.14971 4.260415 14.96050 5.328761 2.189209       6.822524 0.03 
1 1 1 22  12 13 o 43.94726 2.159744  275.8784       26.43703 42.77575      147.3  398.7495       37.86568 159.0224       36.92718 52.61256 2.583902 32.32781 4.186684 20.28475       4.919845 0.08 
1 1 1 22  12 14 o 32.98297 2.360892  156.4928       21.61200 11.05976      78.2   213.1248       28.86459 84.23775       32.60383 38.34699 2.711647 22.82685 5.225328 15.52014       5.887027 0.02 
1 1 1 22  12 15 o 17.01276 4.346567  45.58501       20.73313 19.19393      -93.9  45.58501       20.73313 0.000000       0.000000 17.01276 4.346567 ?        ?        ?              ?        0.01 
1 1 1 22  13 0  o 15.66658 4.028545  36.59467       17.73124 27.10349      -106.0 65.96173       49.61514 32.29482       18.98500 21.13029 7.108746 14.80258 4.322176 6.327718       8.319585 0.02 
1 1 1 22  13 1  o 20.33953 2.473085  59.27577       13.76522 26.63614      -145.0 55.99773       18.43562 63.40585       20.69333 19.52112 3.509190 20.75149 3.705155 -1.230366      5.103194 0.03 
1 1 1 22  13 2  o 38.36394 1.753241  207.2556       18.74244 37.74621      21.5   203.2270       25.51529 211.9767       27.62144 37.85058 2.425542 38.62337 2.574374 -0.7727852     3.537040 0.08 
1 1 1 22  13 3  o 36.41016 2.050576  187.3804       20.77546 4.913755      -98.7  193.7853       24.67861 171.7984       38.49257 36.94956 2.403611 34.25903 4.103041 2.690529       4.755239 0.01 
1 1 1 22  13 4  o 37.28735 1.802258  196.0973       18.71980 24.73929      -72.4  202.7684       25.46074 188.2478       27.61826 37.77343 2.425351 36.30322 2.743254 1.470207       3.661662 0.05 
1 1 1 22  13 5  o 73.96646 1.583150  768.9637       32.71657 13.35294      123.0  802.2406       46.46229 736.2370       46.07656 75.30103 2.210851 72.10078 2.290237 3.200241       3.183245 0.05 
1 1 1 22  13 6  o 42.11276 1.722600  250.1448       20.22513 15.18269      108.2  275.3026       27.84189 222.0363       29.42941 44.03043 2.270936 39.39722 2.689788 4.633209       3.520243 0.04 
1 1 1 22  13 7  o 20.30776 2.549783  59.58979       14.14883 11.20803      41.4   61.59514       17.95434 56.30378       22.98315 20.44993 3.251145 19.18356 4.384168 1.266371       5.458101 0.01 
1 1 1 22  13 8  o 41.56660 1.688759  243.9440       19.57122 8.472164      1.8    234.3771       26.38004 255.6561       29.18828 40.54524 2.338684 42.29882 2.480733 -1.753574      3.409322 0.02 
1 1 1 22  13 9  o 24.22226 2.984338  85.62798       19.76986 12.49954      -69.5  123.7881       42.52621 75.10709       22.32948 27.88517 5.652250 22.41024 3.694989 5.474928       6.752842 0.02 
1 1 1 22  13 10 o 12.25464 3.569843  22.50715       12.96442 35.54707      46.1   8.232803       16.85306 43.19879       20.29074 9.934216 3.985520 16.69202 4.318409 -6.757809      5.876481 0.02 
1 1 1 22  13 11 o 21.83105 2.434654  68.98687       14.59743 6.653233      -151.0 72.03464       20.98931 66.13181       20.31495 21.90728 3.550687 20.95206 3.600088 0.9552212      5.056482 0.01 
1 1 1 22  13 12 o 34.89130 1.905003  173.2533       18.50005 32.37148      147.9  236.8053       30.17262 134.9688       23.41856 40.45858 2.684446 30.45763 2.782740 10.00095       3.866509 0.06 
1 1 1 22  13 13 o 17.52239 3.352986  46.40592       15.81702 32.29100      16.6   40.75343       19.51931 57.21521       26.99249 16.12226 4.267324 18.82125 5.034903 -2.698997      6.600023 0.03 
1 1 1 22  13 14 o 30.85686 3.090726  140.2880       26.28717 7.700776      -104.7 140.2880       26.28717 0.000000       0.000000 30.85686 3.090726 ?        ?        ?              ?        0.01 
1 1 1 22  13 15 o 34.56102 2.322260  171.9403       22.29359 18.61737      175.2  195.9373       28.87518 136.5259       35.07817 36.64111 2.842849 29.69531 4.357601 6.945793       5.202929 0.03 
1 1 1 22  14 0  o 45.46878 1.714042  290.9587       21.73538 15.20857      -153.1 287.2219       34.16109 293.5004       28.17385 44.91983 2.734926 45.55364 2.220356 -0.6338043     3.522755 0.04 
1 1 1 22  14 1  o 18.79003 2.647838  50.99290       13.51552 10.83923      -33.2  40.71626       17.99768 64.28328       20.46726 16.48171 3.958319 20.88071 3.640652 -4.399004      5.377977 0.01 
1 1 1 22  14 2  o 36.31822 1.777529  186.0035       17.98170 14.44923      81.9   177.9870       24.47741 195.4018       26.50315 35.36405 2.493363 37.03884 2.577192 -1.674793      3.585914 0.03 
1 1 1 22  14 3  o 29.14048 1.998440  120.3190       16.17192 29.53761      48.5   123.7355       21.60867 115.9688       24.38290 29.39651 2.659753 28.31675 3.134406 1.079756       4.110814 0.05 
1 1 1 22  14 4  o 22.68103 2.654715  74.11417       16.50463 12.78493      -3.3   94.86663       19.93790 28.93226       29.41893 25.64879 2.829241 14.89939 5.437164 10.74939       6.129221 0.02 
1 1 1 22  14 5  o 36.03192 2.055834  184.1199       20.61011 26.27836      -167.6 203.6384       24.75942 140.0780       37.19209 37.81318 2.355310 30.53338 4.494080 7.279797       5.073879 0.06 
1 1 1 22  14 6  o 32.07807 1.908588  145.8844       17.02799 16.41871      -125.9 162.4220       23.17926 126.4966       25.09738 33.68874 2.480042 29.50659 3.090156 4.182150       3.962281 0.03 
1 1 1 22  14 7  o 35.37005 1.776623  177.0262       17.50044 31.19556      14.2   193.4724       23.97796 158.2792       25.60033 36.81028 2.343655 33.12614 2.792042 3.684139       3.645301 0.06 
1 1 1 22  14 8  o 38.08231 2.245555  206.9207       23.78624 20.42732      -155.6 246.7358       51.54404 196.1475       26.81185 40.28316 4.665959 36.93686 2.615007 3.346310       5.348779 0.04 
1 1 1 22  14 9  o 44.36926 1.670257  278.3856       20.66808 20.73654      70.2   279.5917       27.77859 276.8900       30.93344 44.24616 2.254539 43.90646 2.532418 0.3397026      3.390589 0.05 
1 1 1 22  14 10 o 22.23184 2.473429  71.63750       15.10354 17.72772      90.9   71.70998       21.18381 71.56255       21.53989 21.82275 3.599839 21.76942 3.671995 0.5333328E-01  5.142216 0.02 
1 1 1 22  14 11 o 22.59354 2.431216  73.96194       15.10560 15.01971      124.2  118.6318       23.48071 42.42155       19.73046 28.43633 3.000663 16.46728 4.257407 11.96905       5.208598 0.02 
1 1 1 22  14 12 o 8.785563 3.556594  5.910883       13.55330 21.53735      -102.0 0.5635583      16.22241 18.27029       24.66300 8.635699 3.716991 12.52424 4.884590 -3.888541      6.138016 0.01 
1 1 1 22  14 13 o 28.82459 2.498343  120.4267       19.92143 6.062930      14.5   132.4200       24.84417 98.82801       33.34027 30.00101 3.004377 24.80681 4.983629 5.194204       5.819178 0.01 
1 1 1 22  14 14 o 17.30310 3.634348  46.05940       17.00972 27.93578      12.5   50.09195       20.51940 37.20135       30.41192 17.83476 4.189658 15.55685 5.547569 2.277914       6.951889 0.02 
1 1 1 22  15 0  o 15.64151 3.119629  36.13392       13.15470 32.00539      153.2  64.03758       18.81631 9.457547       18.39786 20.89721 3.334838 10.55107 4.186949 10.34614       5.352727 0.03 
1 1 1 22  15 1  o 16.80061 2.897381  41.32964       13.10896 37.24747      -1.6   59.58903       18.01592 20.78478       19.11018 20.13516 3.317980 12.52664 4.404119 7.608518       5.514096 0.04 
1 1 1 22  15 2  o 19.61926 2.598202  55.62966       13.89208 38.92286      -126.8 40.96349       19.27691 71.47668       20.03793 16.43672 4.186749 22.06495 3.356037 -5.628225      5.365804 0.05 
1 1 1 22  15 3  o 17.43086 3.276577  45.02996       15.37131 20.06424      -159.4 54.14113       18.37541 23.79511       28.05271 19.06437 3.581344 14.00835 5.272245 5.056026       6.373585 0.02 
1 1 1 22  15 4  o 11.98072 3.504381  21.23945       12.47081 16.76290      135.2  11.67194       15.71419 37.51638       20.49644 10.34432 3.933989 15.68989 4.463624 -5.345569      5.949807 0.01 
1 1 1 22  15 5  o 17.57710 2.899544  45.42941       13.74320 1.372492      143.0  56.50537       18.10699 30.37782       21.10798 19.47091 3.455032 14.32212 4.628753 5.148787       5.776037 0.00 
1 1 1 22  15 6  o 38.58364 1.991622  211.4026       21.39679 17.09861      -58.1  237.7255       26.25994 159.4043       36.90807 40.80800 2.312698 32.59560 4.146489 8.212395       4.747836 0.04 
1 1 1 22  15 7  o 21.00192 3.351498  65.58501       19.00508 12.42297      108.7  122.1648       44.15979 52.72308       21.05471 27.41118 5.938195 18.50366 4.172561 8.907524       7.257577 0.02 
1 1 1 22  15 8  o 9.223595 3.319108  10.76155       10.91273 8.590050      4.9    -1.694791      13.26315 36.86701       19.20069 7.585526 3.312169 15.42380 4.296708 -7.838272      5.425142 0.00 
1 1 1 22  15 9  o 39.40661 1.848394  220.6378       20.29376 14.61811      163.5  266.9789       30.38057 183.3001       27.27014 43.04514 2.537416 35.53473 2.768612 7.510414       3.755489 0.03 
1 1 1 22  15 10 o 24.77931 2.170396  88.28064       14.87430 35.81810      -70.2  110.3818       21.85788 69.21886       20.29935 27.44490 2.894120 21.42012 3.513669 6.024775       4.552120 0.05 
1 1 1 22  15 11 o 31.84714 1.941977  144.8217       17.19712 8.056652      92.8   198.8018       27.21259 108.9298       22.18967 37.00404 2.649683 27.20013 2.968008 9.803911       3.978680 0.01 
1 1 1 22  15 12 o 35.64124 2.218009  182.5806       21.97704 4.969588      137.4  219.9997       28.07163 123.3297       35.32386 38.93941 2.595094 27.91739 4.695269 11.02202       5.364706 0.01 
1 1 1 22  15 13 o 18.72035 3.203777  52.82950       16.15458 46.22818      -54.1  60.55722       19.82210 37.54510       27.87715 19.84496 3.711514 15.45753 5.326239 4.387423       6.491853 0.04 
1 1 1 22  15 14 o 22.98005 2.941480  78.23969       18.45302 23.09368      132.6  124.7429       23.40657 1.872671       29.99502 29.10113 2.918172 11.40612 4.980676 17.69501       5.772596 0.03 
1 1 1 22  16 0  o 25.36786 2.099044  91.62642       14.74398 33.51377      -157.6 77.32774       20.81237 106.0321       20.89012 22.94711 3.344574 27.11459 2.797695 -4.167480      4.360421 0.06 
1 1 1 22  16 1  o 18.10689 2.729375  47.78176       13.37893 21.54044      14.0   61.67593       18.62195 32.95889       19.23424 20.42463 3.381545 14.78810 4.359351 5.636530       5.517136 0.03 
1 1 1 22  16 2  o 12.14672 3.816642  21.48936       14.43249 21.95942      -157.2 26.52271       17.46547 10.65242       25.62745 13.40723 4.196544 11.93284 4.868364 1.474393       6.427437 0.02 
1 1 1 22  16 3  o 32.18684 1.989741  147.1741       17.80563 31.28333      -140.9 186.5605       27.04788 117.0520       23.65393 36.01107 2.708197 28.36800 3.031375 7.643063       4.064919 0.07 
1 1 1 22  16 4  o 32.76086 1.865101  152.2856       17.00085 5.321294      -85.8  183.8772       24.15433 121.2708       23.93286 35.82430 2.427611 28.85347 3.013195 6.970827       3.869450 0.01 
1 1 1 22  16 5  o 40.47388 1.686749  231.6876       19.03195 21.97016      54.7   245.1036       26.82874 218.0973       27.00259 41.40381 2.328643 38.98346 2.492269 2.420349       3.410862 0.06 
1 1 1 22  16 6  o 32.86599 1.834085  153.3793       16.77455 15.55478      148.5  169.3572       23.16729 135.7714       24.32027 34.33539 2.430743 30.54970 2.883495 3.785690       3.771346 0.03 
1 1 1 22  16 7  o 28.13366 1.947145  112.8804       15.21065 19.70704      -86.5  132.9752       20.53117 88.43217       22.64623 30.37607 2.439698 24.35389 3.422566 6.022184       4.203104 0.03 
1 1 1 22  16 8  o 49.03653 1.823786  341.4945       24.94290 9.184108      62.5   340.2333       29.69971 344.5135       45.94897 48.77280 2.185082 48.27003 3.429453 0.5027657      4.066415 0.03 
1 1 1 22  16 9  o 22.58086 2.380294  73.94852       14.79131 10.51231      -62.8  92.04851       21.13312 56.56701       20.70944 24.92289 3.101914 19.08137 4.012114 5.841516       5.071383 0.01 
1 1 1 22  16 10 o 34.58499 2.175634  171.7719       20.91599 21.70847      -88.5  224.7740       28.10810 106.0086       31.30955 39.37619 2.569004 25.98298 4.474403 13.39320       5.159463 0.04 
1 1 1 22  16 11 o 34.19806 2.234742  168.4293       21.23509 17.70797      19.7   172.6960       26.55124 160.8557       35.37432 34.34651 2.790917 32.38804 3.993738 1.958473       4.872285 0.03 
1 1 1 22  16 12 o 27.66987 2.475040  111.3566       18.93191 11.73841      121.6  146.7047       24.14532 54.94265       30.50301 31.64276 2.758717 18.08819 5.526423 13.55457       6.176721 0.02 
1 1 1 22  16 13 f 10.80735 4.623473  4.858328       24.81617 5.026703      -52.9  0.000000       0.000000 4.858328       24.81617 ?        ?        10.80735 4.623473 ?              ?        0.00 
1 1 1 22  17 0  o 67.76930 1.796655  649.0466       33.98798 30.26602      62.7   687.1793       43.11819 586.4750       55.23328 69.52197 2.222727 63.68531 3.113645 5.836666       3.825611 0.14 
1 1 1 22  17 1  o 23.94354 2.156444  82.03170       14.27131 22.24064      -158.8 92.24702       20.80156 72.94768       19.61594 25.12970 3.023432 22.22973 3.254796 2.899973       4.442391 0.04 
1 1 1 22  17 2  o 7.684401 3.224895  1.920789       11.69036 8.210801      -146.2 22.54348       15.87467 -22.51452      17.27989 12.42119 4.014124 6.737507 3.225531 5.683686       5.149490 0.00 
1 1 1 22  17 3  o 20.84563 2.503057  63.03004       14.28671 40.63485      85.9   60.85334       19.99805 65.29898       20.41739 20.05926 3.704747 20.82047 3.642527 -0.7612152     5.195494 0.06 
1 1 1 22  17 4  o 23.96048 2.822581  83.84203       18.53313 19.99540      -27.5  134.7307       45.97093 73.96599       20.25181 28.67768 5.933383 22.28712 3.356416 6.390558       6.816932 0.03 
1 1 1 22  17 5  o 22.00958 2.362744  70.03619       14.30192 14.46482      -5.0   71.30894       20.82357 68.89973       19.67703 21.77456 3.544725 21.45730 3.395113 0.3172588      4.908346 0.02 
1 1 1 22  17 6  o 24.11451 3.148977  86.15769       20.70942 27.84181      -172.0 0.000000       0.000000 86.15769       20.70942 ?        ?        24.11451 3.148977 ?              ?        0.04 
1 1 1 22  17 7  o 15.93139 2.874838  37.88462       12.32538 27.38158      -33.6  44.61964       16.48505 29.34710       18.56036 17.06853 3.571747 13.81041 4.326571 3.258119       5.610401 0.03 
1 1 1 22  17 8  o 13.22403 3.262467  26.74875       11.97816 15.49627      -61.2  20.22541       15.55695 36.24666       18.77168 11.77918 3.980621 15.15418 4.258217 -3.374998      5.829044 0.01 
1 1 1 22  17 9  o 28.04398 2.955852  116.1110       22.81178 25.12594      128.8  116.1110       22.81178 0.000000       0.000000 28.04398 2.955852 ?        ?        ?              ?        0.04 
1 1 1 22  17 10 o 7.001737 3.040523  -0.7076467     11.04790 24.21778      -89.1  1.386457       14.73603 -3.395473      16.69484 8.326435 3.562473 8.216015 3.646373 0.1104202      5.097770 0.01 
1 1 1 22  17 11 o 7.801112 3.341443  0.9047620      12.99068 11.97289      98.6   4.273953       14.93321 -9.577246      26.33981 8.783956 3.662598 9.726264 4.424636 -0.9423084     5.743869 0.00 
1 1 1 22  17 12 o 14.42455 5.242020  31.68225       27.30486 24.02721      65.8   0.000000       0.000000 31.68225       27.30486 ?        ?        14.42455 5.242020 ?              ?        0.02 
1 1 1 22  17 13 o 10.45010 3.720592  14.99885       13.67404 37.77697      -139.8 24.50171       15.85727 -12.56023      27.00435 12.62285 4.005085 9.605923 4.411354 3.016924       5.958251 0.02 
1 1 1 22  18 0  o 15.44398 3.409119  36.14532       14.31574 13.33837      161.7  41.93527       18.78787 28.13018       22.10530 16.45768 4.100993 13.87248 4.744160 2.585200       6.270981 0.02 
1 1 1 22  18 1  o 13.05965 3.342416  25.89002       12.24528 19.56544      -1.7   42.05135       18.14535 12.37495       16.59342 16.49068 3.983456 10.51979 4.032292 5.970889       5.668095 0.02 
1 1 1 22  18 2  o 39.15075 1.669390  217.1579       18.21841 31.58235      95.1   252.0565       27.35295 189.3320       24.42449 41.90611 2.345592 36.26833 2.424309 5.637779       3.373289 0.10 
1 1 1 22  18 3  o 31.32363 2.344380  141.2048       20.36803 19.50652      20.3   159.4807       47.09457 136.9997       22.59004 31.35124 5.581182 30.72370 2.657789 0.6275425      6.181701 0.05 
1 1 1 22  18 4  o 34.46851 1.703338  168.6551       16.35260 31.54947      -110.6 179.3927       23.17624 158.0100       23.07623 35.29568 2.363859 33.04916 2.518115 2.246517       3.453800 0.08 
1 1 1 22  18 5  o 16.12203 2.762685  38.63807       11.99655 18.75977      -159.5 44.75094       16.15439 31.12188       17.91293 17.10903 3.497681 14.14011 4.216743 2.968922       5.478567 0.02 
1 1 1 22  18 6  o 6.635212 2.942709  -2.869601      10.85402 29.50730      53.3   -17.94182      14.57960 15.86983       16.25680 6.245352 2.982534 11.00057 4.037411 -4.755213      5.019582 0.01 
1 1 1 22  18 7  o 10.61810 3.345550  16.74571       11.08217 28.14747      175.3  24.19179       14.05409 4.504086       18.02016 12.53742 3.734128 9.497962 3.996023 3.039462       5.469178 0.02 
1 1 1 22  18 8  o 20.41711 2.764995  61.74218       15.36746 25.47106      -18.1  74.59367       18.88015 36.51385       26.45288 22.31402 3.113047 15.16263 5.189645 7.151395       6.051734 0.03 
1 1 1 22  18 9  o 22.03297 2.300380  70.67696       13.95228 11.63385      155.1  102.2655       20.14718 41.56726       19.34053 26.31807 2.782055 16.09453 4.241988 10.22354       5.072898 0.02 
1 1 1 22  18 11 o 13.51809 5.184469  25.53296       27.44134 11.91689      -115.3 0.000000       0.000000 25.53296       27.44134 ?        ?        13.51809 5.184469 ?              ?        0.01 
1 1 1 22  18 12 o 20.85676 2.911548  65.06384       16.50435 2.002302      -177.2 64.94958       19.93964 65.31242       29.41176 20.49091 3.615026 19.58686 5.262788 0.9040508      6.384775 0.00 
1 1 1 22  19 0  o 22.74657 2.138623  74.52291       13.43184 19.75907      -28.2  84.40593       20.29792 66.82384       17.91538 23.83799 3.122704 21.17204 3.122277 2.665945       4.415869 0.04 
1 1 1 22  19 1  o 25.36799 2.078411  92.42168       14.60183 8.240440      63.4   105.4023       22.25058 82.60297       19.35176 26.70950 3.035488 23.62608 2.999183 3.083424       4.267234 0.02 
1 1 1 22  19 2  o 15.76008 4.345469  39.33648       19.75068 14.81019      147.6  39.49301       39.12183 39.28294       22.88059 16.28972 6.204320 15.69500 4.784633 0.5947170      7.834941 0.02 
1 1 1 22  19 3  o 25.54863 1.921118  93.45931       13.61255 12.94810      -35.1  128.2372       19.74830 61.97623       18.78957 29.76109 2.395250 20.20241 3.452864 9.558680       4.202320 0.03 
1 1 1 22  19 4  o 22.32671 2.095864  71.92009       12.92083 19.12795      -130.5 82.68565       17.92088 60.26528       18.64634 23.69137 2.759004 19.87111 3.485664 3.820263       4.445442 0.03 
1 1 1 22  19 5  o 48.66862 2.128159  340.2283       28.86773 7.639892      -132.3 340.2283       28.86773 0.000000       0.000000 48.66862 2.128159 ?        ?        ?              ?        0.03 
1 1 1 22  19 6  f 17.91806 2.423120  47.20241       11.81983 11.93848      47.6   42.47061       15.48385 53.81043       18.29789 16.57876 3.455052 18.62240 3.647405 -2.043646      5.024037 0.02 
1 1 1 22  19 7  o 16.39362 2.659837  40.06094       11.76548 9.880170      -172.0 56.02889       15.43515 17.91661       18.17681 19.32245 2.952730 11.50772 4.261176 7.814728       5.184229 0.01 
1 1 1 22  19 8  o 26.96656 2.071599  105.0003       15.48829 20.58705      -139.5 136.8314       22.28740 75.27036       21.53925 30.50899 2.640666 22.06971 3.618487 8.439278       4.479572 0.04 
1 1 1 22  19 9  o 13.49574 3.167402  28.11899       11.73655 24.44269      41.3   21.56074       15.12195 38.05423       18.61241 11.90193 3.922513 15.34533 4.213386 -3.443401      5.756625 0.02 
1 1 1 22  19 10 o 28.35303 4.310392  128.2759       33.07118 13.81057      162.1  0.000000       0.000000 128.2759       33.07118 ?        ?        28.35303 4.310392 ?              ?        0.02 
1 1 1 22  19 11 o 25.56707 2.507319  96.03728       17.68018 9.171540      -157.0 108.2811       21.53470 70.71693       30.96811 26.94168 2.906866 20.19046 5.389269 6.751211       6.123242 0.02 
1 1 1 22  20 0  o 6.738809 3.080853  -7.304205      12.97502 20.10355      60.8   31.91142       36.76286 -12.88419      13.86743 15.11922 5.943802 6.446327 3.027482 8.672890       6.670414 0.01 
1 1 1 22  20 1  o 19.52814 2.278982  55.57048       12.20058 26.60533      -104.3 49.47751       17.69279 61.09467       16.84674 17.85284 3.669849 20.16086 3.089142 -2.308018      4.796936 0.05 
1 1 1 22  20 2  o 39.77262 1.565211  224.6027       17.35878 17.98350      44.4   237.3076       25.20726 213.1432       23.93979 40.54899 2.233653 38.41965 2.239978 2.129333       3.163338 0.06 
1 1 1 22  20 3  o 31.32135 1.938349  140.7801       16.87914 12.03307      167.0  129.4790       21.06950 161.0276       28.20205 29.74058 2.560584 32.84622 3.110204 -3.105642      4.028643 0.03 
1 1 1 22  20 4  o 33.67651 1.692300  161.7732       15.87162 11.79471      -145.8 175.5503       22.18435 147.3267       22.71684 34.78833 2.295280 31.69800 2.587601 3.090332       3.458899 0.03 
1 1 1 22  20 5  o 27.35263 2.040730  107.9931       15.48297 34.46200      75.1   121.3902       18.41197 75.64401       28.61063 28.88519 2.300459 21.27079 4.913276 7.614405       5.425163 0.07 
1 1 1 22  20 6  o 12.98506 3.032368  25.93720       10.80079 11.17840      -31.4  21.57259       13.74603 32.97992       17.46123 11.83062 3.725794 14.32126 4.134472 -2.490647      5.565555 0.01 
1 1 1 22  20 7  o 10.65204 3.435257  17.09027       11.63015 8.378697      23.6   36.49475       15.80850 -5.802839      17.17087 15.14121 3.755357 7.993309 3.610754 7.147897       5.209630 0.01 
1 1 1 22  20 8  o 10.47410 3.431564  16.39705       11.58023 6.638231      -78.7  18.81838       15.29073 13.14037       17.73323 11.29893 3.941904 10.56869 4.136083 0.7302437      5.713649 0.00 
1 1 1 22  20 9  o 14.88310 3.463045  34.83359       14.12833 7.227540      51.0   30.65101       16.63068 45.68050       26.78185 13.79306 4.050272 16.29790 5.208814 -2.504848      6.598215 0.01 
1 1 1 22  20 10 o 30.05778 2.327072  131.9543       19.39029 6.957369      -90.0  135.6474       23.98741 124.9912       32.93755 30.13415 2.884300 27.79967 4.385980 2.334480       5.249382 0.01 
1 1 1 22  21 0  o 19.88882 2.233584  57.79502       12.19720 10.40588      -101.7 61.20653       19.57132 55.62853       15.59647 19.78893 3.675129 19.17738 3.009897 0.6115513      4.750374 0.02 
1 1 1 22  21 1  o 10.53738 3.265605  16.83113       10.60460 1.415498      -9.3   21.03145       15.32663 12.97351       14.68809 11.77070 3.950949 10.11280 3.813037 1.657906       5.490833 0.00 
1 1 1 22  21 2  o 26.68816 1.832746  102.3419       13.58273 12.80116      72.5   119.2168       19.62045 86.81228       18.82218 28.49124 2.489820 24.09745 2.850829 4.393789       3.785027 0.03 
1 1 1 22  21 3  o 12.01337 3.241919  22.48024       11.13141 8.663617      -57.2  26.24466       15.46763 18.43615       16.03193 12.85339 3.936955 11.27246 4.026958 1.580929       5.631697 0.01 
1 1 1 22  21 4  o 9.051016 3.373299  10.35066       11.42584 13.18803      165.6  8.235904       13.44031 15.86213       21.69764 9.010082 3.577613 11.47020 4.548469 -2.460117      5.786872 0.01 
1 1 1 22  21 5  o 18.87742 2.591429  53.13916       13.30728 4.481577      71.5   48.05563       15.32155 68.74992       26.84923 17.64068 3.227585 20.12868 4.835004 -2.488003      5.813310 0.01 
1 1 1 22  21 6  f 20.60108 2.364248  62.58642       13.36166 8.173469      96.6   75.60581       18.82318 49.36290       18.97016 22.26685 3.110437 17.45796 3.978211 4.808887       5.049850 0.01 
1 1 1 22  21 7  o 16.25378 4.064244  43.14961       18.40618 8.636369      -138.4 0.000000       0.000000 43.14961       18.40618 ?        ?        16.25378 4.064244 ?              ?        0.01 
1 1 1 22  21 8  o 8.587148 3.267205  8.791969       10.84176 3.137250      157.6  12.82377       14.58923 3.819214       16.20248 9.999039 3.793392 8.859437 3.761176 1.139602       5.341935 0.00 
1 1 1 22  21 9  o 10.50565 3.678387  16.12142       13.32183 7.722340      29.7   12.12099       15.51499 27.34719       25.99001 10.00924 3.882472 13.37953 5.066013 -3.370294      6.382638 0.01 
1 1 1 22  22 0  f 17.53860 2.342338  45.58073       11.19101 8.620560      -91.5  54.26667       17.23494 39.24901       14.71507 18.60155 3.443046 15.76052 3.438713 2.841027       4.866139 0.02 
1 1 1 22  22 1  o 19.56649 2.231727  56.33077       11.98227 10.18365      178.6  83.23583       17.99176 34.88564       16.06279 23.52223 2.792094 14.64114 3.869133 8.881084       4.771371 0.02 
1 1 1 22  22 2  o 8.484765 3.271370  8.266977       10.96630 12.76116      -7.5   -1.928817      16.00323 17.29311       15.05734 8.068364 3.576020 10.87938 3.900767 -2.811021      5.291871 0.01 
1 1 1 22  22 3  o 24.15657 1.968883  84.67443       13.17306 9.822166      95.3   85.66246       17.72756 83.45618       19.68483 23.91687 2.700128 23.36843 3.090735 0.5484467      4.104064 0.02 
1 1 1 22  22 4  o 23.15976 1.941427  77.84308       12.44670 8.734514      129.8  85.77684       16.55705 67.53317       18.87429 24.03168 2.502592 20.81053 3.360683 3.221146       4.190126 0.02 
1 1 1 22  22 5  o 15.76144 2.650680  37.63306       11.25867 11.27581      -62.8  50.81712       14.69052 18.86714       17.52660 18.19137 2.994524 11.36473 4.188540 6.826640       5.148888 0.02 
1 1 1 22  22 6  o 5.348745 2.651101  -32.16146      14.93924 16.72347      -56.4  0.000000       0.000000 -32.16146      14.93924 ?        ?        5.348745 2.651101 ?              ?        0.01 
1 1 1 22  22 7  o 9.599289 3.574073  12.31057       12.82021 7.658426      -147.6 17.24477       14.97691 -1.216874      24.79830 10.82710 3.889325 9.858729 4.405331 0.9683676      5.876546 0.01 
1 1 1 22  22 8  o 15.74911 3.410651  39.33384       14.57210 6.934639      -122.9 52.28813       17.47084 9.718565       26.41586 18.12222 3.577614 11.17496 4.775184 6.947254       5.966716 0.01 
1 1 1 22  23 0  o 18.02544 2.265253  48.26189       11.15679 17.21797      -167.5 64.97791       15.50046 30.29228       16.07117 20.68323 2.750465 13.50088 3.986102 7.182342       4.842940 0.03 
1 1 1 22  23 1  o 23.39936 2.243855  80.79559       14.48976 23.74336      55.3   97.43681       17.52353 44.82113       25.76477 25.56520 2.484665 15.75515 5.115684 9.810054       5.687159 0.06 
1 1 1 22  23 2  o 19.17738 2.282815  54.59471       11.99146 10.56913      -93.7  69.26852       16.14569 36.54310       17.90784 21.35080 2.772023 14.71026 4.168004 6.640542       5.005634 0.02 
1 1 1 22  23 3  o 19.25670 2.253767  54.99275       11.89645 8.598352      -173.6 73.75916       15.79801 30.41263       18.08022 22.13352 2.604503 13.43974 4.278057 8.693780       5.008513 0.02 
1 1 1 22  23 4  o 11.56287 3.421500  21.36044       11.83008 7.401561      -178.2 22.55379       16.20280 19.99797       17.31284 11.87747 4.061691 11.45148 4.172236 0.4259834      5.822790 0.01 
1 1 1 22  23 5  o 7.786003 3.492630  -3.290864      15.75080 6.749880      -47.4  0.000000       0.000000 -3.290864      15.75080 ?        ?        7.786003 3.492630 ?              ?        0.00 
1 1 1 22  23 6  o 6.005514 2.780532  -7.369319      11.04616 8.214494      -174.8 -4.846869      15.21040 -10.18428      16.06812 7.475676 3.385557 7.161301 3.328676 0.3143754      4.747850 0.00 
1 1 1 22  23 7  o 5.930705 2.746843  -7.341219      10.79400 7.727492      22.0   -21.44616      14.37905 10.86857       16.33793 5.809176 2.820538 9.807769 3.927777 -3.998593      4.835583 0.00 
1 1 1 22  24 0  o 11.18552 3.484502  20.24377       12.05654 12.31691      75.0   17.93141       14.39941 25.66664       22.05117 10.73764 3.818519 12.46592 4.678066 -1.728284      6.038658 0.02 
1 1 1 22  24 1  o 4.892615 2.351847  -12.36400      9.398293 2.560537      132.0  -5.336384      11.96829 -23.66817      15.17914 6.487602 2.963312 5.845438 2.851531 0.6421633      4.112475 0.00 
1 1 1 22  24 2  o 13.50022 2.904015  28.68233       10.62812 7.070415      -127.1 31.21854       14.14719 25.39646       16.10286 13.72574 3.632916 12.32561 4.047018 1.400131       5.438422 0.01 
1 1 1 22  24 3  o 8.588325 3.519361  6.839497       13.46602 1.822701      -95.3  11.63210       25.07248 4.896574       15.96390 10.94434 4.663675 8.777885 3.730233 2.166451       5.971976 0.00 
1 1 1 22  24 4  o 13.56706 3.007788  29.15328       11.10168 10.60159      8.1    27.17079       14.54441 31.92063       17.18394 12.76348 3.798037 13.64956 4.143496 -0.8860788     5.620822 0.01 
1 1 1 22  24 5  o 9.368220 3.417920  12.48167       11.62437 6.776048      -7.1   19.30727       16.17197 5.185252       16.72044 11.14527 4.036518 8.961287 3.813226 2.183978       5.552852 0.01 
1 1 1 22  24 6  o 7.392391 3.154583  2.080660       11.50054 15.07628      -162.0 -5.551556      16.16464 9.903881       16.36566 7.600367 3.460901 9.592608 3.899076 -1.992241      5.213505 0.01 
1 1 1 22  25 0  o 6.226675 2.770439  -1.711862      9.698677 10.44521      123.8  -2.323872      12.61431 -0.8269642     15.16808 6.981227 3.129077 7.780513 3.463040 -0.7992864     4.667309 0.01 
1 1 1 22  25 1  o 8.845948 3.357980  10.55693       11.43650 15.45006      -61.4  22.28296       13.59056 -17.89217      21.16880 11.55545 3.712308 7.592622 3.617003 3.962832       5.183044 0.01 
1 1 1 22  25 2  o 11.56967 3.733338  22.34446       13.73475 9.693340      167.4  43.99995       26.38503 14.29529       16.08604 15.01693 5.181424 10.11019 3.944338 4.906740       6.511909 0.01 
1 1 1 22  25 3  o 8.131523 3.170805  7.913079       10.39119 10.03172      5.8    2.210971       13.51661 16.15289       16.24833 7.820190 3.379580 10.45062 3.994032 -2.630427      5.232003 0.01 
1 1 1 22  25 4  o 13.16274 3.363774  28.45843       12.41510 9.796411      125.8  18.80310       17.57451 38.07669       17.54075 11.03926 4.169014 14.78644 4.102149 -3.747174      5.848787 0.01 
1 1 1 22  26 0  o 8.732185 3.281916  10.84258       10.86198 5.422057      11.3   16.19002       14.86465 4.715816       15.91100 10.17655 3.836147 8.517882 3.673834 1.658670       5.311598 0.01 
1 1 1 22  26 1  o 8.331669 3.245119  8.862165       10.87399 6.192581      -100.9 21.32198       14.61216 -6.602018      16.27879 11.20339 3.856318 7.349899 3.393245 3.853491       5.136662 0.01 
1 1 1 22  26 2  o 5.965035 2.716342  -4.012626      9.958854 4.367301      55.8   -8.133815      12.92733 2.003744       15.61942 6.379766 2.972234 8.164558 3.578949 -1.784793      4.652210 0.00 
1 1 1 22  27 0  o 9.611072 3.461206  14.76780       11.86980 9.663246      97.0   36.45655       18.27264 -1.065487      15.61239 13.89417 4.283347 7.692277 3.461704 6.201891       5.507309 0.01 
1 1 1 23  0  0  o 13.66104 4.822926  34.51002       16.71864 16.76220      180.0  34.51002       16.71864 34.51002       16.71864 13.66104 4.822926 13.66104 4.822926 0.000000       0.000000 0.01 
1 1 1 23  0  1  o 108.8548 2.364210  1662.628       71.82601 15.20930      0.0    1662.628       71.82601 1662.628       71.82601 108.8548 2.364210 108.8548 2.364210 0.000000       0.000000 0.07 
1 1 1 23  0  2  o 85.33665 2.840278  1025.329       67.54832 30.29585      180.0  1025.329       67.54832 1025.329       67.54832 85.33665 2.840278 85.33665 2.840278 0.000000       0.000000 0.10 
1 1 1 23  0  3  o 109.8579 2.422162  1694.393       74.26228 14.89317      0.0    1694.393       74.26228 1694.393       74.26228 109.8579 2.422162 109.8579 2.422162 0.000000       0.000000 0.07 
1 1 1 23  0  4  o 71.75822 2.193207  723.5632       43.87752 18.87103      0.0    723.5632       43.87752 723.5632       43.87752 71.75822 2.193207 71.75822 2.193207 0.000000       0.000000 0.06 
1 1 1 23  0  5  o 77.24686 2.241624  838.6069       48.28649 24.83809      180.0  838.6069       48.28649 838.6069       48.28649 77.24686 2.241624 77.24686 2.241624 0.000000       0.000000 0.08 
1 1 1 23  0  6  o 155.1141 2.896813  3386.381       125.4414 18.85693      0.0    3386.381       125.4414 3386.381       125.4414 155.1141 2.896813 155.1141 2.896813 0.000000       0.000000 0.11 
1 1 1 23  0  7  o 71.53352 3.795434  729.7040       75.36385 57.37351      180.0  729.7040       75.36385 729.7040       75.36385 71.53352 3.795434 71.53352 3.795434 0.000000       0.000000 0.16 
1 1 1 23  0  8  o 50.42113 2.324187  359.2712       32.58223 14.37391      180.0  359.2712       32.58223 359.2712       32.58223 50.42113 2.324187 50.42113 2.324187 0.000000       0.000000 0.03 
1 1 1 23  0  9  o 23.40600 3.531480  82.51093       21.54126 6.770635      180.0  82.51093       21.54126 82.51093       21.54126 23.40600 3.531480 23.40600 3.531480 0.000000       0.000000 0.01 
1 1 1 23  0  10 o 7.046819 4.325978  6.058063       16.41540 4.783660      180.0  6.058063       16.41540 6.058063       16.41540 7.046819 4.325978 7.046819 4.325978 0.000000       0.000000 0.00 
1 1 1 23  0  11 o 40.46582 2.313144  232.6092       25.95474 28.35866      180.0  232.6092       25.95474 232.6092       25.95474 40.46582 2.313144 40.46582 2.313144 0.000000       0.000000 0.04 
1 1 1 23  0  12 o 13.10679 5.394436  34.64232       19.54364 20.12979      180.0  34.64232       19.54364 34.64232       19.54364 13.10679 5.394436 13.10679 5.394436 0.000000       0.000000 0.01 
1 1 1 23  0  13 o 60.28981 2.804482  517.5341       47.00610 32.75602      0.0    517.5341       47.00610 517.5341       47.00610 60.28981 2.804482 60.28981 2.804482 0.000000       0.000000 0.07 
1 1 1 23  0  14 o 5.183451 3.568084  -11.75242      17.01463 22.00175      0.0    -11.75242      17.01463 -11.75242      17.01463 5.183451 3.568084 5.183451 3.568084 0.000000       0.000000 0.00 
1 1 1 23  0  15 o 47.68486 2.938030  326.1802       38.79825 6.849841      0.0    326.1802       38.79825 326.1802       38.79825 47.68486 2.938030 47.68486 2.938030 0.000000       0.000000 0.01 
1 1 1 23  1  0  o 98.42280 1.600420  1356.790       44.00891 55.23413      -171.6 1389.141       63.09351 1326.135       61.41636 99.45732 2.270582 97.17757 2.262076 2.279755       3.205079 0.22 
1 1 1 23  1  1  o 32.52364 1.866195  148.8091       16.88651 9.690517      172.5  143.4639       22.11015 156.2915       26.15961 31.84166 2.505507 33.18364 2.849159 -1.341980      3.794111 0.01 
1 1 1 23  1  2  o 42.31150 1.626347  251.2148       19.18991 22.60757      -160.9 256.5522       26.87307 245.6611       27.41224 42.67091 2.262190 41.73679 2.360415 0.9341202      3.269414 0.04 
1 1 1 23  1  3  o 10.37269 3.452399  14.46098       11.70629 10.57639      -135.0 16.62454       15.66346 11.72350       17.61892 11.41882 3.989261 10.86541 4.157463 0.5534115      5.761832 0.00 
1 1 1 23  1  4  o 28.19382 2.110919  112.2978       16.50715 31.71103      63.5   124.2273       24.52128 102.4118       22.32259 29.49863 3.017779 26.75032 3.040687 2.748310       4.284013 0.04 
1 1 1 23  1  5  o 32.54087 1.887396  149.1598       17.08580 4.609095      169.1  167.1224       24.99009 133.3929       23.41290 34.32407 2.625838 30.61553 2.767013 3.708542       3.814628 0.01 
1 1 1 23  1  6  o 43.31191 1.739766  263.7075       21.00992 36.16811      -96.4  282.6703       29.86478 245.1265       29.56256 44.72099 2.398995 41.60279 2.555700 3.118195       3.505250 0.06 
1 1 1 23  1  7  o 48.67741 1.661604  332.9884       22.56465 34.52781      131.6  331.7378       31.76377 334.2625       32.06079 48.44109 2.354016 48.62226 2.367202 -0.1811714     3.338419 0.07 
1 1 1 23  1  8  o 41.57482 2.150663  244.2978       24.89630 45.21329      19.6   238.2036       27.99302 267.3608       54.45648 40.97906 2.456263 42.62817 4.647558 -1.649109      5.256712 0.08 
1 1 1 23  1  9  o 21.31971 2.497790  65.22820       14.59636 9.741887      88.8   49.77582       20.05336 82.63950       21.28654 18.20807 4.046895 23.82667 3.284973 -5.618595      5.212332 0.01 
1 1 1 23  1  10 o 20.22848 2.426482  58.77320       13.44022 36.08955      -121.2 61.96645       19.46212 55.86192       18.58301 20.48788 3.527263 19.42110 3.555765 1.066782       5.008498 0.03 
1 1 1 23  1  11 o 33.41920 1.859022  157.9503       17.28927 24.64552      18.6   156.5238       22.16227 160.1682       27.63507 33.13005 2.410813 33.33225 2.999510 -0.2022057     3.848257 0.03 
1 1 1 23  1  12 o 44.10630 2.215740  276.4451       27.21680 29.37395      -143.2 276.4451       27.21680 0.000000       0.000000 44.10630 2.215740 ?        ?        ?              ?        0.05 
1 1 1 23  1  13 o 32.80425 2.171730  153.2893       19.79225 12.29301      40.5   164.7133       28.37558 142.4651       27.62061 33.70374 3.046246 31.26418 3.207532 2.439556       4.423560 0.01 
1 1 1 23  1  14 o 10.36968 3.665138  14.10155       13.24833 7.362010      -37.3  26.29684       19.51595 3.678121       18.04260 13.44490 4.457121 9.556065 4.008112 3.888837       5.994238 0.00 
1 1 1 23  1  15 o 23.92363 3.769524  85.80372       24.36261 12.07112      88.2   85.80372       24.36261 0.000000       0.000000 23.92363 3.769524 ?        ?        ?              ?        0.01 
1 1 1 23  2  0  o 9.661486 3.763081  8.244463       14.62230 64.48074      43.8   8.244463       14.62230 0.000000       0.000000 9.661486 3.763081 ?        ?        ?              ?        0.02 
1 1 1 23  2  1  o 36.09972 1.720384  183.0561       17.30169 32.69920      -42.2  141.7632       23.46780 232.2268       25.60871 31.61955 2.681747 40.59478 2.266914 -8.975235      3.511504 0.05 
1 1 1 23  2  2  o 39.95810 1.639709  224.1163       18.26665 20.06483      179.4  205.7058       25.27999 244.2306       26.42384 38.17470 2.382102 41.62540 2.280812 -3.450703      3.297955 0.03 
1 1 1 23  2  3  o 43.74895 1.620529  268.6056       19.77352 19.72987      170.2  269.2361       27.58010 267.9386       28.36436 43.70480 2.266428 43.58665 2.337763 0.1181488      3.256046 0.04 
1 1 1 23  2  4  o 78.14156 1.892690  857.0224       41.32115 35.61849      -58.8  809.9122       78.43499 875.1202       48.61445 75.36447 3.736705 78.86504 2.208502 -3.500572      4.340559 0.11 
1 1 1 23  2  5  o 50.40752 1.746418  356.9272       24.55827 9.808678      27.2   335.3468       37.28554 373.4630       32.63792 48.65637 2.754017 51.46525 2.275478 -2.808876      3.572452 0.02 
1 1 1 23  2  6  o 65.90093 1.587069  609.1026       29.22121 24.59663      -139.6 619.6132       41.55650 598.8230       41.09739 66.29810 2.246751 65.17146 2.260497 1.126640       3.187121 0.07 
1 1 1 23  2  7  o 46.00261 1.709692  297.5672       21.93587 53.85749      60.9   313.2301       31.02435 281.9091       31.01967 47.06082 2.367168 44.60803 2.498923 2.452785       3.442107 0.10 
1 1 1 23  2  8  o 61.18479 1.594792  525.9843       27.23879 15.68375      150.2  563.1519       39.25025 491.4545       37.83183 63.13989 2.228483 58.95668 2.301168 4.183208       3.203359 0.04 
1 1 1 23  2  9  o 35.13427 2.320733  175.2970       22.65311 13.48086      126.3  196.6221       25.50700 95.67697       49.28608 37.17966 2.469515 24.45905 6.909301 12.72061       7.337366 0.02 
1 1 1 23  2  10 o 53.11007 1.765391  397.5014       26.15922 23.08256      22.9   429.2808       34.45491 354.2531       40.19413 55.04819 2.244964 49.76188 2.903662 5.286320       3.670302 0.05 
1 1 1 23  2  11 o 21.30968 2.202355  64.93693       12.92346 6.273186      -122.0 61.67937       17.84892 68.52649       18.73643 20.49559 3.223335 21.63403 3.195918 -1.138437      4.539139 0.01 
1 1 1 23  2  12 o 41.72036 1.786318  245.9540       20.77357 15.60285      51.0   253.0379       32.81827 241.2181       26.83364 41.96819 2.815166 41.14735 2.343833 0.8208313      3.663156 0.03 
1 1 1 23  2  13 o 41.97870 1.758021  249.1111       20.57318 15.64841      -71.5  324.8434       37.16042 215.6392       24.70477 47.52805 2.811018 38.89146 2.283658 8.636589       3.621728 0.02 
1 1 1 23  2  14 o 12.53579 3.679199  23.50292       13.72597 33.51671      -111.9 33.95482       19.17299 12.51439       19.65903 14.90708 4.340923 11.12702 4.354796 3.780058       6.148809 0.01 
1 1 1 23  2  15 o 31.75614 3.188651  147.4495       27.90838 13.27023      113.6  147.4495       27.90838 0.000000       0.000000 31.75614 3.188651 ?        ?        ?              ?        0.01 
1 1 1 23  3  0  o 42.88842 1.605069  258.0294       19.19896 40.43506      27.2   255.7347       26.48945 260.5689       27.86565 42.61423 2.232673 43.00126 2.328090 -0.3870277     3.225652 0.07 
1 1 1 23  3  1  o 40.25798 1.987784  227.9679       22.28881 33.95193      -103.5 214.9132       25.12782 276.1455       48.27176 39.03699 2.314307 43.89734 3.979078 -4.860355      4.603160 0.06 
1 1 1 23  3  2  f 59.04605 1.520013  488.7089       25.05462 12.61759      -72.5  494.4522       34.86740 482.5775       36.02619 59.29903 2.107912 58.56351 2.205755 0.7355156      3.051008 0.03 
1 1 1 23  3  3  o 36.59614 2.168769  188.8559       22.07534 38.84421      57.2   220.7636       48.17012 180.3731       24.83701 39.01650 4.501373 35.70531 2.505656 3.311188       5.151764 0.06 
1 1 1 23  3  4  o 39.43454 1.657849  218.4268       18.22479 12.18369      -45.8  214.1996       25.16170 223.0919       26.43275 38.94804 2.322849 39.73841 2.391862 -0.7903709     3.334161 0.02 
1 1 1 23  3  5  o 52.23776 1.607387  383.0036       23.43142 15.92733      160.9  410.4821       33.51477 356.7300       32.77179 53.96561 2.227630 50.27845 2.339374 3.687157       3.230326 0.03 
1 1 1 23  3  6  o 24.86285 2.292982  87.81191       15.74872 35.45263      97.4   77.78289       22.50019 97.44424       22.05071 23.09648 3.604488 26.03544 3.091722 -2.938965      4.748798 0.04 
1 1 1 23  3  7  o 68.17657 1.584615  652.2787       30.18352 42.74201      -6.3   681.9205       43.27661 624.2017       42.11881 69.51841 2.231029 66.49634 2.270414 3.022072       3.183122 0.11 
1 1 1 23  3  8  o 34.46293 1.857664  167.5708       17.82059 17.52940      -81.2  152.3554       24.59434 184.3890       25.85730 32.66847 2.719242 35.99372 2.588545 -3.325245      3.754310 0.03 
1 1 1 23  3  9  f 25.11738 2.189475  89.76705       15.21133 11.36961      94.9   85.76257       20.90863 94.26968       22.17097 24.30923 3.152721 25.49550 3.181556 -1.186268      4.479057 0.01 
1 1 1 23  3  10 o 58.01860 1.597953  473.6292       25.87786 20.70620      173.0  519.4711       37.36909 431.3901       35.87054 60.56717 2.212048 55.14408 2.333517 5.423096       3.215348 0.05 
1 1 1 23  3  11 o 41.87715 1.621776  247.1642       18.93900 9.909612      114.8  273.0485       26.74716 221.1376       26.82057 43.86236 2.189526 39.38218 2.449701 4.480186       3.285584 0.02 
1 1 1 23  3  12 o 32.31504 2.490691  149.5246       22.31380 6.662653      18.4   0.000000       0.000000 149.5246       22.31380 ?        ?        32.31504 2.490691 ?              ?        0.01 
1 1 1 23  3  13 o 8.148508 3.266182  5.047798       11.30793 24.41754      -132.8 11.90137       18.83731 1.186744       14.13882 10.91411 4.265341 8.269448 3.512210 2.644662       5.525283 0.01 
1 1 1 23  3  14 o 16.63700 3.287755  41.43864       14.74012 23.78752      174.5  38.32808       20.65250 44.66835       21.04436 15.76319 4.479291 16.98185 4.400147 -1.218657      6.278960 0.01 
1 1 1 23  3  15 o 26.65391 3.516532  105.3401       25.54881 26.09671      32.1   105.3401       25.54881 0.000000       0.000000 26.65391 3.516532 ?        ?        ?              ?        0.02 
1 1 1 23  4  0  o 80.73206 1.524768  912.8715       34.39226 29.82913      -88.4  892.8145       48.14135 933.7780       49.15035 79.70583 2.163811 81.51597 2.160011 -1.810143      3.057405 0.10 
1 1 1 23  4  1  o 51.55326 1.534513  372.6301       22.07771 48.56213      -91.6  366.9624       30.52138 378.8503       31.97447 51.07072 2.143820 51.88115 2.210955 -0.8104248     3.079656 0.11 
1 1 1 23  4  2  o 61.85900 2.607996  540.0082       44.97230 68.27538      43.6   548.2806       66.91634 533.1938       60.73318 61.95372 3.885495 61.19832 3.567490 0.7553940      5.274851 0.18 
1 1 1 23  4  3  o 60.68251 1.858772  517.2299       31.47662 38.90440      -165.5 525.3011       36.87844 495.5723       60.40949 61.09564 2.163903 58.92588 3.687833 2.169762       4.275814 0.10 
1 1 1 23  4  4  o 28.98300 1.940368  118.4873       15.62173 19.00362      91.8   127.7790       21.46787 108.0296       22.77495 29.99477 2.586982 27.47475 3.016520 2.520025       3.973898 0.02 
1 1 1 23  4  5  o 61.51968 1.575584  531.0433       27.05882 30.55348      -65.1  549.8431       38.18800 512.0871       38.34640 62.47202 2.191309 60.26473 2.281579 2.207287       3.163454 0.07 
1 1 1 23  4  6  o 24.94238 2.159261  88.23299       14.89908 10.52905      -74.3  84.18093       20.04283 93.23759       22.27436 24.18016 3.033382 25.42395 3.207036 -1.243790      4.414350 0.01 
1 1 1 23  4  7  o 39.55488 1.883665  220.5176       20.75702 0.1165174     122.5  231.9808       26.53142 202.4303       33.32685 40.47262 2.356519 37.57568 3.205076 2.896935       3.978152 0.00 
1 1 1 23  4  8  o 41.17917 1.880079  239.1621       21.57333 39.85432      147.5  268.1247       33.00517 217.5581       28.50562 43.38171 2.737057 39.09206 2.625162 4.289650       3.792487 0.07 
1 1 1 23  4  9  o 28.97953 1.988656  118.9748       16.00373 42.43694      -0.1   156.2598       22.53643 81.04587       22.73019 33.11919 2.452948 23.48567 3.576883 9.633520       4.337170 0.05 
1 1 1 23  4  10 o 22.16311 2.287730  70.26054       13.96263 33.66222      -126.4 69.81663       19.01565 70.77987       20.56786 21.85105 3.210440 21.92444 3.473394 -0.7339096E-01 4.729840 0.03 
1 1 1 23  4  11 o 46.29191 1.982223  303.3116       25.57772 15.41694      96.8   296.9615       49.85604 305.5800       29.79802 44.91172 4.015585 46.35813 2.307908 -1.446407      4.631561 0.03 
1 1 1 23  4  12 o 6.698986 3.088657  -9.769163      13.42371 12.61457      116.0  5.860931       14.89155 -77.53463      31.00725 9.180185 3.723785 7.391972 3.689127 1.788213       5.241777 0.00 
1 1 1 23  4  13 o 47.68708 1.684708  321.1461       22.41059 21.30422      -137.7 376.0239       38.00142 291.8837       27.74961 51.19907 2.665787 45.28625 2.199788 5.912819       3.456224 0.04 
1 1 1 23  4  14 o 37.93895 3.004299  208.9234       31.58507 27.07573      111.8  208.9234       31.58507 0.000000       0.000000 37.93895 3.004299 ?        ?        ?              ?        0.04 
1 1 1 23  4  16 o 18.21829 4.463063  51.79161       22.53479 7.838272      -111.0 51.79161       22.53479 0.000000       0.000000 18.21829 4.463063 ?        ?        ?              ?        0.01 
1 1 1 23  5  0  o 63.64907 1.856524  568.7274       32.97912 46.42934      -53.7  555.5375       68.33916 572.7316       37.65376 62.37108 3.941875 63.82646 2.114446 -1.455379      4.473171 0.13 
1 1 1 23  5  1  o 84.64384 1.545768  1003.810       36.55532 48.13145      117.5  979.6913       51.16687 1028.954       52.24401 83.46751 2.196029 85.54382 2.187730 -2.076309      3.099791 0.17 
1 1 1 23  5  2  o 62.19036 1.532836  541.9422       26.63359 26.65091      -164.4 544.2020       37.52705 539.6487       37.80566 62.18912 2.163121 61.92278 2.188663 0.2663422      3.077230 0.07 
1 1 1 23  5  3  o 19.34302 3.108531  54.23605       16.23023 27.52392      -37.1  48.01744       17.79046 85.09712       39.63200 18.06495 3.650587 23.66014 5.990482 -5.595188      7.015174 0.02 
1 1 1 23  5  4  o 56.84952 1.888768  454.3452       29.95800 21.51489      -77.5  458.3162       34.90813 443.2460       58.36091 57.03484 2.194759 55.62619 3.777601 1.408649       4.368895 0.05 
1 1 1 23  5  5  o 50.14654 1.586884  353.0482       22.20496 15.90248      -132.2 386.0428       31.42101 320.1310       31.38415 52.33199 2.153629 47.60139 2.367253 4.730598       3.200313 0.03 
1 1 1 23  5  6  o 9.425499 3.498821  9.937765       12.26857 29.54745      23.4   9.456640       15.17057 10.84721       20.85745 9.942134 3.843845 11.28670 4.464665 -1.344565      5.891382 0.01 
1 1 1 23  5  7  o 47.13648 1.666359  312.4717       21.91052 31.81620      145.9  316.6067       30.35130 307.9718       31.66261 47.30452 2.303410 46.61754 2.439498 0.6869812      3.355123 0.06 
1 1 1 23  5  8  o 25.58501 2.221750  93.12894       15.72421 20.64717      -62.0  122.5803       21.75580 60.91743       22.75245 29.26767 2.690668 20.14920 4.178858 9.118467       4.970166 0.02 
1 1 1 23  5  9  o 41.72626 1.841362  245.7387       21.41354 20.65388      -15.0  238.1421       31.39263 252.3491       29.28387 40.81174 2.769568 42.10464 2.500624 -1.292892      3.731437 0.04 
1 1 1 23  5  10 o 59.22566 1.911637  495.3705       31.59054 14.12307      107.1  466.5446       60.74267 506.0579       36.98595 56.53564 3.868889 59.74971 2.219451 -3.214066      4.460299 0.03 
1 1 1 23  5  11 o 36.28324 1.706959  185.9169       17.25523 9.051316      -39.2  201.3522       23.86776 169.0163       24.97503 37.60555 2.282437 34.33574 2.623309 3.269810       3.477250 0.01 
1 1 1 23  5  12 o 28.52647 2.038663  115.8121       16.14106 20.18598      164.8  121.9165       24.34306 111.0224       21.56279 28.95005 3.055691 27.69324 2.826481 1.256807       4.162480 0.02 
1 1 1 23  5  13 o 41.27937 2.232012  242.8805       25.64614 28.15036      90.5   290.4684       34.61332 184.9564       38.18779 44.91723 2.771660 35.25101 3.944991 9.666222       4.821313 0.05 
1 1 1 23  5  14 o 22.16684 3.921618  74.38359       23.39890 19.12749      -12.8  74.38359       23.39890 0.000000       0.000000 22.16684 3.921618 ?        ?        ?              ?        0.02 
1 1 1 23  5  15 o 14.98835 4.454113  34.56593       20.01384 24.92894      -60.3  34.56593       20.01384 0.000000       0.000000 14.98835 4.454113 ?        ?        ?              ?        0.01 
1 1 1 23  5  16 o 32.85308 3.254364  158.4495       29.47910 33.27156      -154.1 158.4495       29.47910 0.000000       0.000000 32.85308 3.254364 ?        ?        ?              ?        0.04 
1 1 1 23  6  0  o 88.38567 1.727673  1095.397       42.66329 29.83807      -136.6 1109.356       70.38276 1087.289       53.64145 88.61924 2.846369 87.95996 2.182753 0.6592789      3.586952 0.12 
1 1 1 23  6  1  o 70.39185 1.527875  694.3147       30.04837 47.64302      146.8  715.2816       43.12838 674.5361       41.88836 71.30417 2.167414 69.24149 2.167962 2.062683       3.065574 0.15 
1 1 1 23  6  2  o 57.31216 1.552845  460.7110       24.84194 50.94195      -53.9  457.2057       34.84374 464.3347       35.42714 56.97953 2.192838 57.41856 2.212516 -0.4390221     3.115087 0.13 
1 1 1 23  6  3  o 17.70683 2.701600  45.24073       12.94254 19.36267      117.4  40.07402       17.16224 52.05371       19.70767 16.44601 3.809934 18.76893 3.886284 -2.322920      5.442315 0.02 
1 1 1 23  6  4  o 39.24455 2.077934  217.1914       22.70237 21.71002      62.8   213.2031       25.79746 230.8851       47.80153 38.82254 2.389970 39.85046 4.364680 -1.027920      4.976182 0.04 
1 1 1 23  6  5  o 36.78272 2.452362  191.7553       25.05829 11.74976      166.5  191.7553       25.05829 0.000000       0.000000 36.78272 2.452362 ?        ?        ?              ?        0.02 
1 1 1 23  6  6  o 13.45995 3.292039  26.83442       12.27577 28.01094      -169.2 27.20518       15.98094 26.30077       19.17282 13.60824 3.963251 13.62562 4.412121 -0.1738167E-01 5.930782 0.02 
1 1 1 23  6  7  o 37.14182 1.812246  194.4989       18.74900 44.83038      28.1   189.6544       25.52854 200.1721       27.62565 36.51931 2.517434 37.48630 2.654900 -0.9669876     3.658683 0.08 
1 1 1 23  6  8  f 14.55777 3.199660  31.45506       12.65832 23.40674      48.7   48.28835       16.36539 6.386075       19.97148 18.08048 3.363462 10.43111 4.281514 7.649372       5.444653 0.01 
1 1 1 23  6  9  o 33.58788 2.501143  160.9890       23.30254 25.69136      -97.5  191.1630       52.48663 153.5813       26.00610 35.31552 5.498440 32.69054 2.876670 2.624981       6.205487 0.04 
1 1 1 23  6  10 o 41.16747 1.811785  239.3979       20.78772 18.09869      107.6  273.2809       32.06793 214.8403       27.30067 43.72655 2.637170 38.78751 2.533105 4.939041       3.656677 0.03 
1 1 1 23  6  11 o 10.99663 3.556284  17.21031       12.45857 18.49211      -32.0  25.11282       17.20196 8.491984       18.06808 13.10146 4.173140 10.27202 4.124743 2.829441       5.867589 0.01 
1 1 1 23  6  12 o 33.25130 1.923778  156.9261       17.79574 18.89329      112.9  202.0484       28.41114 127.7935       22.82881 37.45934 2.733489 29.73275 2.780374 7.726583       3.899031 0.02 
1 1 1 23  6  13 o 11.34065 3.516508  18.84002       12.29480 11.53428      -107.5 21.10241       19.16553 17.25789       16.02725 12.45417 4.407698 11.37753 4.030321 1.076635       5.972545 0.01 
1 1 1 23  6  14 o 21.92053 3.957722  72.97041       23.34683 27.72885      22.9   72.97041       23.34683 0.000000       0.000000 21.92053 3.957722 ?        ?        ?              ?        0.02 
1 1 1 23  6  15 o 27.71707 3.425341  113.8384       25.96154 19.37622      -161.6 113.8384       25.96154 0.000000       0.000000 27.71707 3.425341 ?        ?        ?              ?        0.02 
1 1 1 23  6  16 o 32.68014 3.190456  156.5970       28.75990 6.605689      160.1  156.5970       28.75990 0.000000       0.000000 32.68014 3.190456 ?        ?        ?              ?        0.01 
1 1 1 23  7  0  o 32.70488 1.772610  150.4869       16.13653 32.64665      -160.5 170.7030       23.22134 131.6088       22.43974 34.73975 2.407378 30.43522 2.665835 4.304529       3.591956 0.05 
1 1 1 23  7  1  o 97.81272 1.798832  1342.570       49.15828 22.91718      -66.8  1331.457       80.37358 1349.212       62.13523 96.98631 2.969641 97.92313 2.271129 -0.9368210     3.738556 0.11 
1 1 1 23  7  2  o 27.31366 1.959430  105.3321       14.85338 22.82472      91.9   111.3210       20.22635 98.32184       21.88304 27.97058 2.618690 26.18318 3.048340 1.787399       4.018695 0.03 
1 1 1 23  7  3  o 60.75886 1.563491  518.0049       26.51886 35.96688      45.1   552.3292       37.98808 485.3784       37.03668 62.61230 2.174887 58.66912 2.263744 3.943180       3.139215 0.10 
1 1 1 23  7  4  o 74.69469 1.579571  782.6381       32.96399 25.42704      -136.7 828.5887       47.44688 739.7634       45.83132 76.67119 2.217283 72.42657 2.267718 4.244614       3.171575 0.08 
1 1 1 23  7  5  o 39.33722 1.745407  217.7961       19.13501 18.38422      -176.0 256.8810       27.15918 179.2715       26.96384 42.61765 2.289356 35.47780 2.741538 7.139851       3.571720 0.03 
1 1 1 23  7  6  o 10.96596 3.790553  15.81478       14.12342 15.65313      -126.4 11.72611       15.26939 40.02773       37.15819 10.35154 3.891060 17.18854 6.131794 -6.836995      7.262179 0.01 
1 1 1 23  7  7  o 35.33076 2.162577  176.8625       21.24467 37.77179      -13.7  173.1256       24.06615 190.0553       45.21861 34.87536 2.486191 35.77186 4.633168 -0.8964958     5.258079 0.06 
1 1 1 23  7  8  o 27.55135 2.055843  107.7503       15.71091 16.39035      -52.8  107.8078       20.67169 107.6716       24.17441 27.39260 2.737681 27.22622 3.241610 0.1663857      4.242986 0.02 
1 1 1 23  7  9  o 46.05851 1.648405  298.9174       21.17794 24.44682      153.7  301.7692       29.05977 295.6872       30.92770 46.10372 2.262947 45.57714 2.437656 0.5265732      3.326123 0.05 
1 1 1 23  7  10 o 47.34455 1.592123  315.8636       21.02999 28.17530      -64.6  330.1185       29.10641 300.2943       30.41878 48.22635 2.165723 45.91625 2.379296 2.310097       3.217360 0.06 
1 1 1 23  7  11 o 39.47003 1.811198  220.4369       19.91980 27.41401      110.3  217.1352       29.34776 223.2575       27.12505 38.86433 2.719965 39.50801 2.469746 -0.6436844     3.673942 0.05 
1 1 1 23  7  12 o 17.72785 2.885943  46.26010       13.80280 12.20759      -62.4  33.28642       20.40527 57.20377       18.74098 14.79900 4.519779 19.52930 3.566111 -4.730302      5.757217 0.01 
1 1 1 23  7  13 o 24.17260 2.829039  85.15096       18.74516 17.61746      -5.9   97.14746       23.99939 66.38187       30.01889 25.60002 3.442619 20.37750 5.242692 5.222513       6.271956 0.02 
1 1 1 23  7  14 o 38.44563 2.309500  211.5602       24.69272 11.53056      -120.7 237.1872       32.28980 175.4651       38.32127 40.45419 2.875621 34.12448 4.101534 6.329712       5.009169 0.02 
1 1 1 23  7  15 o 30.59739 3.216472  137.7099       27.08566 22.18884      -116.7 137.7099       27.08566 0.000000       0.000000 30.59739 3.216472 ?        ?        ?              ?        0.02 
1 1 1 23  8  0  o 57.39270 1.515839  462.0057       24.28512 28.97896      82.7   493.4300       35.53709 434.4726       33.26416 59.19418 2.152364 55.54144 2.147671 3.652744       3.040586 0.08 
1 1 1 23  8  1  o 31.23128 1.842133  137.4263       16.00253 14.69510      -33.0  145.0964       22.66363 129.8003       22.59849 31.97097 2.558586 30.19803 2.707183 1.772942       3.724943 0.02 
1 1 1 23  8  2  o 46.43876 1.793218  303.2360       23.22242 23.31569      -116.1 342.5320       30.17593 246.1629       36.36655 49.28207 2.197122 41.53771 3.157288 7.744358       3.846533 0.05 
1 1 1 23  8  3  o 24.58788 2.212222  85.81801       15.03478 20.02151      75.0   79.55894       21.02129 92.37270       21.51198 23.43417 3.302134 25.33087 3.104443 -1.896706      4.532290 0.02 
1 1 1 23  8  4  o 22.10115 2.286394  69.59340       13.91448 49.53197      -93.3  76.80589       18.53674 60.28374       21.05997 23.09129 2.939818 20.18526 3.875185 2.906027       4.864113 0.05 
1 1 1 23  8  5  o 29.04939 1.946030  119.2951       15.70309 30.76818      120.5  104.1356       20.52649 140.6863       24.38324 26.96337 2.763844 31.36824 2.812016 -4.404869      3.942876 0.04 
1 1 1 23  8  6  o 51.92013 2.081228  380.7440       30.12904 43.95392      67.3   496.7182       69.56809 353.9694       33.42650 58.32030 4.299757 49.96710 2.401426 8.353195       4.924912 0.10 
1 1 1 23  8  7  o 42.42161 2.064312  254.6092       24.39312 43.65115      -67.5  267.3873       28.36049 218.2810       47.81935 43.39605 2.347865 38.33747 4.553297 5.058575       5.122985 0.08 
1 1 1 23  8  8  f 14.40102 3.719933  31.15930       15.07214 11.88487      -18.8  35.22024       16.49257 10.58367       37.12375 15.28450 3.861417 13.76284 5.759358 1.521665       6.934028 0.01 
1 1 1 23  8  9  o 18.37086 2.650550  49.03155       13.21132 28.24131      163.2  39.80767       16.93435 63.37600       21.11805 16.23517 3.800828 20.57621 3.813885 -4.341043      5.384423 0.02 
1 1 1 23  8  10 o 13.62774 3.215478  27.82763       12.04378 19.11450      0.6    11.93362       15.09465 55.67277       19.97934 10.26722 3.866716 19.20477 3.857649 -8.937550      5.461955 0.01 
1 1 1 23  8  11 o 43.69622 2.024892  271.1358       24.65326 28.79598      177.9  286.8399       32.86835 250.9372       37.27610 44.69388 2.644015 41.50981 3.239815 3.184071       4.181772 0.05 
1 1 1 23  8  12 o 15.09906 3.164996  34.16614       12.92399 15.62811      -1.2   42.47217       19.46234 27.61438       17.28530 16.58952 4.196659 13.55481 4.163733 3.034717       5.911736 0.01 
1 1 1 23  8  13 f 22.43535 2.834070  73.60135       17.36890 6.156946      -49.6  84.92525       22.29735 56.12667       27.69872 23.88783 3.439956 18.74489 5.137224 5.142939       6.182586 0.01 
1 1 1 23  8  14 o 7.999707 3.483182  -1.347646      14.57996 8.274831      -58.8  13.05103       17.40109 -35.27253      26.71004 10.78255 4.130203 8.228506 3.957807 2.554043       5.720386 0.00 
1 1 1 23  8  15 o 14.04391 4.626092  29.60066       21.03426 16.90948      69.9   29.60066       21.03426 0.000000       0.000000 14.04391 4.626092 ?        ?        ?              ?        0.01 
1 1 1 23  9  0  o 47.52335 1.563478  317.0622       20.73090 9.654002      141.3  321.9142       29.69455 312.4488       28.95527 47.76455 2.231321 47.06039 2.208382 0.7041588      3.139386 0.02 
1 1 1 23  9  1  o 85.29456 1.790991  1021.653       42.68011 10.77744      88.2   1032.677       53.82614 1002.985       70.04562 85.59431 2.252762 84.06996 2.986895 1.524345       3.741187 0.05 
1 1 1 23  9  2  o 40.14290 1.683858  226.6081       18.84341 29.26027      -102.0 244.2617       27.11388 210.1163       26.20650 41.55396 2.344954 38.50817 2.448501 3.045780       3.390275 0.06 
1 1 1 23  9  3  o 31.38588 1.914405  139.0367       16.70738 30.96316      -50.1  138.1316       23.36358 139.9839       23.90119 31.12290 2.714000 31.32171 2.759447 -0.1988106     3.870445 0.05 
1 1 1 23  9  4  o 14.11729 3.457714  29.61262       13.52795 27.83993      125.8  31.68225       18.17465 27.04153       20.25714 14.62362 4.216972 13.83929 4.538863 0.7843304      6.195493 0.02 
1 1 1 23  9  5  o 9.962276 4.070946  5.967452       17.95490 29.49829      97.2   7.678984       51.55353 5.731191       19.15411 15.59395 6.667392 10.18979 4.188860 5.404159       7.874050 0.01 
1 1 1 23  9  6  o 14.33221 3.224531  30.52754       12.59861 12.82932      54.6   26.66218       16.04749 36.73752       20.34032 13.44075 3.986962 15.62902 4.446685 -2.188274      5.972342 0.01 
1 1 1 23  9  7  o 16.26194 3.012212  38.96765       13.18187 25.93789      -130.9 26.98749       16.48371 60.22005       21.95471 13.50146 4.049448 19.99586 4.068457 -6.494402      5.740242 0.02 
1 1 1 23  9  9  o 54.12247 1.851335  414.0380       27.95333 35.36575      11.3   439.3762       33.55232 356.5447       50.54096 55.63831 2.162547 49.36272 3.691390 6.275589       4.278197 0.09 
1 1 1 23  9  10 o 25.97390 2.446765  96.97801       17.54662 33.69367      142.8  124.4565       22.15704 50.76036       28.73556 29.35625 2.732862 17.97350 5.336084 11.38274       5.995192 0.04 
1 1 1 23  9  11 o 29.48177 2.051996  123.8999       16.79662 27.12701      -0.3   153.0068       25.54165 101.7208       22.29581 32.49448 2.841956 26.35861 3.085886 6.135870       4.195165 0.03 
1 1 1 23  9  13 o 38.39320 2.247542  210.9265       24.00322 15.26636      -64.0  279.0101       33.32450 137.5189       34.60293 43.93673 2.728180 30.04153 4.240478 13.89520       5.042283 0.02 
1 1 1 23  9  14 f 10.81331 3.943132  15.00438       15.46849 21.96996      139.3  21.71352       19.30068 2.956246       25.86422 12.49724 4.423186 10.95125 4.703223 1.545993       6.456383 0.01 
1 1 1 23  9  15 o 9.995434 4.092820  7.140443       18.19433 30.34519      161.3  7.140443       18.19433 0.000000       0.000000 9.995434 4.092820 ?        ?        ?              ?        0.01 
1 1 1 23  10 0  o 46.04291 1.817835  298.3048       23.33854 12.12372      14.0   323.5052       30.25092 261.2497       36.68247 47.85646 2.268955 42.78540 3.089490 5.071056       3.833159 0.03 
1 1 1 23  10 1  f 20.78736 2.418254  61.79883       13.78280 10.58663      -92.6  56.22959       18.87338 68.16293       20.17533 19.54773 3.587932 21.60405 3.459192 -2.056326      4.983901 0.01 
1 1 1 23  10 2  o 29.79006 1.966166  125.4146       16.27299 23.29240      -148.5 142.6070       23.18981 108.7355       22.84112 31.63402 2.648083 27.50484 3.022056 4.129183       4.018105 0.03 
1 1 1 23  10 3  o 39.80850 1.738194  223.1609       19.28576 30.83663      104.2  240.2176       27.04075 205.5021       27.51378 41.16852 2.360845 38.00578 2.606922 3.162743       3.517049 0.06 
1 1 1 23  10 4  o 17.29505 4.074143  44.96531       19.36028 6.218360      48.2   88.34365       52.00166 37.98521       20.85986 23.57331 7.218337 15.90741 4.495455 7.665895       8.503734 0.01 
1 1 1 23  10 5  o 7.413378 3.168889  0.6762281E-02  11.64029 17.57862      20.0   -5.391140      14.74944 8.920843       18.95401 7.625767 3.403191 10.57786 4.232471 -2.952089      5.430978 0.01 
1 1 1 23  10 6  o 55.15627 1.617918  428.3177       24.90535 35.32548      -94.7  466.7032       35.61286 391.5745       34.84274 57.37986 2.225671 52.49556 2.381836 4.884300       3.259870 0.10 
1 1 1 23  10 7  o 36.36016 1.791205  186.8481       18.14024 8.297890      149.4  192.8594       24.67463 179.7775       26.76049 36.77002 2.415223 35.39467 2.727123 1.375347       3.642870 0.02 
1 1 1 23  10 8  o 28.68600 1.977353  116.8826       15.75070 16.39719      -71.0  127.4284       21.62476 104.9659       22.98734 29.77631 2.626270 26.84307 3.123377 2.933241       4.080781 0.02 
1 1 1 23  10 9  o 19.07362 2.739269  53.09073       14.17922 14.07071      77.7   68.72144       17.19365 19.86109       25.06925 21.69259 2.910266 13.00319 4.963173 8.689401       5.753498 0.01 
1 1 1 23  10 10 o 35.71674 2.258961  182.2570       22.42646 12.10666      -122.5 191.1630       27.18006 163.2620       39.69450 36.41567 2.690476 32.77386 4.449867 3.641811       5.199998 0.02 
1 1 1 23  10 11 o 43.97953 2.138430  275.6967       26.19707 14.05634      105.3  341.0760       35.67506 199.1838       38.59328 48.68397 2.632610 36.54618 3.836860 12.13779       4.653185 0.03 
1 1 1 23  10 12 o 13.37396 5.148814  21.73261       27.13676 7.159842      90.9   0.000000       0.000000 21.73261       27.13676 ?        ?        13.37396 5.148814 ?              ?        0.00 
1 1 1 23  10 13 o 29.42222 2.501235  125.0353       20.36612 6.719865      162.1  143.6491       26.01740 95.58149       32.72779 31.32877 3.009387 24.55053 4.942603 6.778234       5.786686 0.01 
1 1 1 23  10 14 o 30.82856 2.509083  137.3889       21.42451 25.09665      -103.0 136.1630       27.01487 139.4668       35.17180 30.35867 3.234762 30.12928 4.300116 0.2293835      5.380955 0.03 
1 1 1 23  11 0  o 53.85595 1.553182  407.4181       23.34602 9.875250      -135.3 433.2509       34.14459 384.7386       31.99287 55.38421 2.211051 52.18950 2.199043 3.194714       3.118419 0.03 
1 1 1 23  11 1  o 79.57950 1.850916  890.7961       41.15274 6.812149      -174.8 918.0508       50.67108 837.9851       70.53436 80.62451 2.251686 76.54414 3.306003 4.080376       3.999968 0.03 
1 1 1 23  11 2  o 27.33580 2.031114  105.8711       15.40148 27.73521      51.2   106.3911       21.97667 105.3693       21.59044 27.19782 2.938736 27.07581 2.899182 0.1220188      4.128127 0.04 
1 1 1 23  11 3  o 35.81584 1.794565  180.9693       17.90026 31.99927      -121.2 212.0346       25.38436 150.2423       25.24580 38.64223 2.362510 32.38411 2.818313 6.258121       3.677546 0.06 
1 1 1 23  11 4  o 38.85131 1.725772  212.8204       18.68593 10.62784      42.5   219.3105       25.89001 205.7638       26.99651 39.28194 2.370027 37.99099 2.558326 1.290951       3.487414 0.02 
1 1 1 23  11 5  o 26.20223 2.102673  97.65767       15.26380 16.86829      36.5   97.37355       20.28826 98.02824       23.17024 25.97418 2.842048 25.93033 3.270874 0.4385185E-01  4.333111 0.02 
1 1 1 23  11 6  o 27.15983 2.082862  104.9615       15.68453 15.91194      -49.8  118.6183       20.97289 87.63094       23.62590 28.72964 2.642446 24.35888 3.578095 4.370770       4.448065 0.02 
1 1 1 23  11 7  o 29.66795 2.072773  125.1946       17.07298 13.77197      179.5  149.5120       24.08073 100.6165       24.20947 32.24421 2.697755 26.17694 3.389724 6.067270       4.332218 0.02 
1 1 1 23  11 8  o 33.21334 2.044054  156.8458       18.87586 39.95919      134.2  199.5282       23.71243 83.01553       31.18666 37.39922 2.280192 23.05161 4.987496 14.34761       5.484012 0.07 
1 1 1 23  11 9  o 9.654143 3.486177  11.71325       12.05155 8.857175      -69.1  6.388013       15.88322 18.93915       18.50186 9.453253 3.841641 11.99071 4.320889 -2.537453      5.781720 0.00 
1 1 1 23  11 10 o 9.308249 3.443446  10.34505       11.86479 12.81875      -12.1  12.98610       17.62211 8.155043       16.04698 10.81622 4.152993 9.742347 3.895667 1.073874       5.694170 0.01 
1 1 1 23  11 11 o 15.82761 5.237545  38.63364       26.95203 14.22460      -68.0  0.000000       0.000000 38.63364       26.95203 ?        ?        15.82761 5.237545 ?              ?        0.01 
1 1 1 23  11 12 o 11.22663 3.896310  17.50533       14.92902 36.78110      117.1  -2.625865      18.24416 58.30375       25.97233 8.759697 3.852989 19.09516 4.857514 -10.33547      6.200078 0.02 
1 1 1 23  11 13 o 23.01149 2.913996  77.91736       18.31518 33.66210      -72.5  72.45477       22.38059 88.99295       31.86807 21.79960 3.813426 23.58023 4.992933 -1.780634      6.282643 0.03 
1 1 1 23  11 14 o 23.75253 2.804246  82.71902       18.25123 9.440141      88.1   81.43046       22.39272 85.26900       31.50087 23.24099 3.561954 23.01606 5.038749 0.2249279      6.170617 0.01 
1 1 1 23  12 0  o 16.98869 2.831035  42.06481       12.96479 24.69202      -66.1  46.76981       18.00216 36.99505       18.68696 17.71253 3.754483 15.69851 4.184667 2.014024       5.622062 0.02 
1 1 1 23  12 1  o 19.24195 3.427071  54.57787       17.74842 21.65643      111.0  97.64398       48.04046 47.77058       19.09969 24.73469 6.760184 17.85153 3.935576 6.883156       7.822330 0.02 
1 1 1 23  12 2  o 45.82789 1.934505  296.5845       24.71340 15.85859      24.6   285.4986       29.65463 321.7878       44.71320 44.83876 2.375641 47.21415 3.412664 -2.375389      4.158118 0.04 
1 1 1 23  12 3  o 18.20550 2.723266  48.16347       13.42680 9.435291      -3.0   64.09905       18.13999 28.85407       19.96812 20.92289 3.205097 14.07572 4.497566 6.847165       5.522748 0.01 
1 1 1 23  12 4  o 26.41162 2.076077  99.21434       15.19661 14.17294      157.2  99.91879       20.30424 98.31715       22.91417 26.31567 2.804779 25.96993 3.227514 0.3457413      4.275937 0.02 
1 1 1 23  12 5  o 60.03040 1.589706  507.6720       26.63892 11.79842      -5.4   566.7943       39.08826 456.3986       36.40133 63.18410 2.217694 56.65306 2.304573 6.531036       3.198316 0.04 
1 1 1 23  12 6  o 42.46091 1.706045  254.6447       20.19786 9.401855      -13.5  281.4572       28.06857 225.8516       29.08682 44.46104 2.267075 39.67974 2.638707 4.781296       3.478851 0.02 
1 1 1 23  12 7  o 34.86034 1.803225  172.1261       17.50305 14.74865      114.6  173.5874       23.59665 170.3385       26.09803 34.81129 2.441643 34.37265 2.740262 0.4386444      3.670239 0.03 
1 1 1 23  12 8  o 20.02115 2.677221  58.43293       14.60058 3.695914      -94.3  76.21693       19.87470 37.58265       21.51998 22.72007 3.221179 15.60179 4.614205 7.118281       5.627333 0.00 
1 1 1 23  12 9  o 7.344944 3.143036  0.2902898      11.47362 7.897027      13.8   20.79685       15.43554 -25.03108      17.15217 11.99238 3.963440 6.516829 3.143835 5.475550       5.058908 0.00 
1 1 1 23  12 10 o 18.89643 3.539834  54.01175       18.00189 24.28132      171.1  0.000000       0.000000 54.01175       18.00189 ?        ?        18.89643 3.539834 ?              ?        0.02 
1 1 1 23  12 11 o 7.424194 3.271951  -2.645365      13.21647 20.11737      34.6   3.005899       15.75221 -16.08366      24.29074 8.867387 3.733727 8.907647 4.123884 -0.4026031E-01 5.563015 0.01 
1 1 1 23  12 12 o 27.23811 2.485146  107.4586       18.70401 17.49261      -71.2  142.7516       24.16632 54.73258       29.53783 31.28533 2.794149 18.28963 5.405025 12.99570       6.084535 0.02 
1 1 1 23  12 13 o 8.656120 3.510890  5.621254       13.23610 3.772434      131.0  1.259651       15.60799 16.79026       24.97647 8.570451 3.666604 12.34993 4.885534 -3.779482      6.108390 0.00 
1 1 1 23  12 14 o 19.84914 3.311796  59.26777       17.71936 17.46955      128.0  78.89053       22.24334 25.18921       29.31302 22.82609 3.607584 13.92662 5.353956 8.899470       6.455967 0.02 
1 1 1 23  13 0  o 22.04489 3.002300  70.60623       18.01146 17.93626      56.5   39.70308       49.42399 75.33894       19.34155 17.97255 6.940829 22.74869 3.125704 -4.776134      7.612170 0.02 
1 1 1 23  13 1  o 45.41510 1.596004  290.4195       20.21946 31.44761      16.1   271.8333       28.52004 309.2014       28.66981 43.73569 2.342560 46.69742 2.203677 -2.961731      3.216175 0.09 
1 1 1 23  13 2  o 31.54332 1.901630  140.8842       16.68102 19.80502      -105.5 178.9235       23.92816 104.9187       23.26680 35.41882 2.432820 26.86600 3.160087 8.552822       3.988077 0.04 
1 1 1 23  13 3  o 22.47341 2.315317  72.40009       14.32971 27.24978      -178.3 74.42218       19.83376 70.19193       20.72622 22.52184 3.245592 21.76814 3.528611 0.7536964      4.794264 0.04 
1 1 1 23  13 4  o 73.82758 1.832668  769.6408       37.80187 6.445250      -106.8 831.1523       47.67937 665.5374       62.02758 76.49204 2.233412 67.78476 3.285011 8.707283       3.972333 0.03 
1 1 1 23  13 5  o 14.96093 3.479641  33.77777       14.26915 8.622282      -54.8  27.74196       17.02130 48.04856       26.17272 13.60541 4.122539 17.53789 5.061440 -3.932473      6.527902 0.01 
1 1 1 23  13 6  o 18.84360 2.571842  51.64512       13.18701 18.23731      26.0   50.54874       17.09120 53.25796       20.72948 18.36456 3.457890 18.64777 4.091448 -0.2832031     5.356954 0.02 
1 1 1 23  13 7  o 19.05276 2.440102  52.65575       12.69126 8.509301      141.3  80.87130       16.65954 13.63683       19.59099 23.63445 2.563965 11.25510 4.363572 12.37935       5.061094 0.01 
1 1 1 23  13 8  o 28.11691 1.990488  112.7897       15.53536 26.78392      98.8   134.6977       20.46781 83.01544       23.86113 30.59488 2.414029 23.45138 3.769473 7.143501       4.476211 0.04 
1 1 1 23  13 9  f 16.62971 4.020201  42.91573       18.47043 13.82018      13.1   0.000000       0.000000 42.91573       18.47043 ?        ?        16.62971 4.020201 ?              ?        0.01 
1 1 1 23  13 10 o 5.748496 2.678724  -9.096998      10.50941 17.79505      -122.2 -23.87150      14.82417 5.831508       14.90123 5.904206 2.866023 9.087394 3.710465 -3.183188      4.688458 0.00 
1 1 1 23  13 11 o 20.50766 2.943489  62.30699       16.38235 15.97251      -149.4 49.76730       20.16058 86.68219       28.10825 17.82988 4.128533 23.50753 4.442468 -5.677654      6.064677 0.02 
1 1 1 23  13 12 o 25.42944 2.583358  94.20560       18.09959 22.98818      3.6    117.1422       22.66731 53.85410       30.06527 28.23231 2.915604 18.06278 5.480216 10.16952       6.207536 0.03 
1 1 1 23  13 13 o 25.08722 3.307658  94.14919       22.61948 13.56692      -133.8 94.14919       22.61948 0.000000       0.000000 25.08722 3.307658 ?        ?        ?              ?        0.02 
1 1 1 23  14 0  o 25.85468 2.136431  95.24638       15.29497 30.81766      -94.3  128.9252       24.43518 73.55051       19.61218 29.86077 2.968149 22.39907 3.226869 7.461697       4.384358 0.05 
1 1 1 23  14 1  o 22.73403 2.250516  73.99134       14.10714 27.47336      -144.5 78.92094       20.23778 69.33205       19.67512 23.21077 3.206325 21.68202 3.356276 1.528748       4.641671 0.04 
1 1 1 23  14 2  o 11.06780 3.464414  17.73298       11.90289 5.844501      117.3  7.369985       15.31580 33.53806       18.91453 9.518225 3.805937 14.86352 4.306716 -5.345294      5.747430 0.00 
1 1 1 23  14 3  o 36.57309 1.734472  189.2025       17.67260 6.360645      -66.6  190.9129       24.64393 187.3918       25.35698 36.52272 2.428907 36.14753 2.526687 0.3751907      3.504816 0.01 
1 1 1 23  14 4  o 34.83258 2.025085  172.5770       19.62289 18.55707      -64.6  170.0416       23.96317 177.7376       34.18810 34.41120 2.509746 34.71277 3.576247 -0.3015671     4.369024 0.04 
1 1 1 23  14 5  o 19.16723 2.792348  53.83367       14.51417 7.491788      -86.6  49.10649       16.60590 69.13187       29.87319 18.09185 3.410298 20.83754 5.158929 -2.745689      6.184228 0.01 
1 1 1 23  14 6  o 47.54990 1.568720  319.3079       20.81186 14.74396      -157.8 324.9167       28.76457 313.1462       30.14906 47.73501 2.162416 46.79207 2.313339 0.9429398      3.166635 0.04 
1 1 1 23  14 7  o 17.72083 2.727318  46.21810       13.07066 3.326609      45.8   62.14405       16.98387 23.08379       20.46973 20.48320 3.061552 12.84852 4.554442 7.634683       5.487809 0.00 
1 1 1 23  14 8  o 37.21643 2.497116  199.9001       25.81450 9.330759      6.9    0.000000       0.000000 199.9001       25.81450 ?        ?        37.21643 2.497116 ?              ?        0.02 
1 1 1 23  14 9  o 23.04538 2.253764  76.67044       14.32590 21.21446      -105.4 113.0363       22.45809 51.72036       18.60209 27.73736 2.942839 18.34356 3.756192 9.393805       4.771717 0.03 
1 1 1 23  14 10 o 44.63622 1.743572  283.0460       21.70211 24.05980      87.9   460.4335       38.28918 199.0866       26.34203 56.51903 2.430450 37.05820 2.559947 19.46082       3.529932 0.06 
1 1 1 23  14 11 f 11.20644 3.820284  17.98934       14.33189 20.00886      -66.3  19.93748       17.32439 13.76526       25.51021 11.88602 4.192084 11.99629 4.870996 -0.1102734     6.426521 0.01 
1 1 1 23  14 12 o 16.30583 4.094810  41.95655       18.62620 20.75500      -100.1 41.95655       18.62620 0.000000       0.000000 16.30583 4.094810 ?        ?        ?              ?        0.02 
1 1 1 23  14 13 o 9.228021 3.652352  8.155643       13.96536 26.16898      87.5   4.113537       16.70367 17.54269       25.45496 9.186195 3.854981 12.44229 4.928928 -3.256097      6.257412 0.01 
1 1 1 23  15 0  o 6.845255 2.992887  -1.843720      10.86052 22.93772      -23.3  -14.89991      15.33080 11.30930       15.38755 6.787793 3.186383 10.19265 3.888910 -3.404854      5.027590 0.01 
1 1 1 23  15 1  o 15.57163 2.957233  35.98611       12.39527 42.09384      -155.4 40.87467       17.50720 31.07250       17.55200 16.36224 3.887502 14.29735 4.150475 2.064888       5.686749 0.05 
1 1 1 23  15 2  o 34.06019 1.879476  164.7001       17.81590 8.759656      -157.2 201.8574       28.09467 139.7078       23.04119 37.40915 2.706334 31.10008 2.677799 6.309069       3.807211 0.02 
1 1 1 23  15 3  o 45.66038 1.882967  295.7917       23.96957 11.23584      75.9   301.5753       29.41335 284.3573       41.35742 45.93327 2.299267 44.01993 3.388806 1.913342       4.095197 0.04 
1 1 1 23  15 4  o 19.18922 2.437847  53.45683       12.77537 19.40265      29.3   58.96398       16.74183 45.77976       19.76683 19.94967 3.104663 17.18857 4.161143 2.761101       5.191729 0.02 
1 1 1 23  15 5  o 21.20829 2.224097  64.81484       12.98282 7.632201      -74.2  64.36806       17.32446 65.38714       19.60778 20.85714 3.064290 20.86133 3.487145 -0.4190445E-02 4.642203 0.01 
1 1 1 23  15 6  o 39.38429 1.672856  219.8371       18.36548 12.32064      -111.7 252.6956       25.81882 186.1835       26.12939 42.01140 2.207419 35.85894 2.626295 6.152462       3.430761 0.03 
1 1 1 23  15 7  o 40.32260 1.920816  231.7039       21.57717 14.24119      -0.4   243.7813       25.57282 201.8574       40.20115 41.22304 2.228670 36.44262 4.014818 4.780418       4.591921 0.03 
1 1 1 23  15 8  o 12.04726 3.401152  22.09810       11.94648 24.17434      -6.4   15.06769       16.52591 29.79339       17.28971 10.91169 4.058810 13.85683 4.145235 -2.945138      5.801457 0.02 
1 1 1 23  15 9  o 12.10371 3.369168  22.37707       11.81069 20.42961      -110.5 27.04164       17.27110 18.27960       16.18721 13.26389 4.176167 11.44594 4.050778 1.817955       5.818004 0.01 
1 1 1 23  15 10 o 35.44175 2.144351  180.5065       21.13417 18.66471      141.9  210.2602       27.79843 139.7533       32.53346 37.99758 2.634825 30.17170 3.954493 7.825882       4.751875 0.04 
1 1 1 23  15 11 o 22.64540 3.416739  77.66831       20.94528 18.32064      50.0   77.66831       20.94528 0.000000       0.000000 22.64540 3.416739 ?        ?        ?              ?        0.02 
1 1 1 23  15 12 o 8.908296 3.592148  6.656707       13.76522 10.64970      -49.5  0.6575166      16.36016 21.19789       25.47071 8.625775 3.722877 12.87618 4.979988 -4.250407      6.217724 0.00 
1 1 1 23  16 0  o 7.748448 3.179737  3.475455       11.01241 34.56680      161.9  14.91221       15.72945 -7.519829      15.42287 10.85729 3.973574 7.505773 3.403146 3.351516       5.231701 0.02 
1 1 1 23  16 1  o 31.92442 1.835631  144.8537       16.30363 14.72048      91.5   144.3578       23.48156 145.3153       22.65433 31.56423 2.688247 31.71430 2.578972 -0.1500664     3.725288 0.03 
1 1 1 23  16 2  o 10.80470 3.494512  16.88739       12.02936 10.56353      9.3    30.18455       16.98811 3.514881       17.03617 14.02082 4.087038 9.250163 3.888196 4.770653       5.641094 0.01 
1 1 1 23  16 3  o 10.20668 3.430797  14.62800       11.55642 15.05534      -94.2  10.03940       16.53960 19.00499       16.15372 10.11022 3.983069 11.66227 4.052667 -1.552049      5.682336 0.01 
1 1 1 23  16 4  o 14.33442 2.953625  30.85048       11.43527 13.88318      98.5   35.72814       14.94558 23.96284       17.75998 15.26746 3.568218 12.75023 4.252599 2.517232       5.551286 0.01 
1 1 1 23  16 5  o 14.68037 3.849558  33.44985       15.98039 10.12757      -149.7 14.32290       34.53048 38.66287       18.02705 13.29125 5.557757 15.71809 4.072408 -2.426840      6.890078 0.01 
1 1 1 23  16 6  o 9.468744 3.317107  12.09834       10.83440 7.779209      0.9    11.53156       13.69348 13.04707       17.71641 9.809489 3.685334 10.73693 4.153130 -0.9274454     5.552493 0.00 
1 1 1 23  16 7  o 14.94792 3.060260  33.83862       12.34991 8.135973      120.7  49.36626       17.38287 18.01254       17.54912 17.91375 3.598209 11.53846 4.201109 6.375297       5.531404 0.01 
1 1 1 23  16 8  o 20.22365 2.887180  60.80934       15.85085 6.465924      -89.8  53.60584       19.16450 76.40790       28.20122 18.56416 3.822371 21.71057 4.779008 -3.146410      6.119595 0.01 
1 1 1 23  16 9  o 13.37302 3.307214  27.55065       12.28691 26.50611      168.4  59.37320       17.35424 -4.434295      17.39846 19.80537 3.248803 8.269256 3.692880 11.53612       4.918545 0.02 
1 1 1 23  16 10 o 7.259771 3.284207  -6.040444      14.26702 30.31759      21.5   -6.040444      14.26702 0.000000       0.000000 7.259771 3.284207 ?        ?        ?              ?        0.01 
1 1 1 23  16 11 o 26.58182 2.489466  103.2072       18.27340 9.735267      107.8  108.8540       22.64259 92.65961       30.94556 27.01792 3.053020 23.83549 4.812884 3.182428       5.699543 0.01 
1 1 1 23  17 0  o 29.60975 2.164647  125.8284       17.78368 7.058704      -178.2 135.6168       22.78552 110.5728       28.44575 30.52562 2.699469 26.96489 3.887976 3.560730       4.733232 0.02 
1 1 1 23  17 1  o 21.41022 2.246269  66.24709       13.23689 18.09724      89.8   59.37733       19.00800 72.71545       18.44431 19.76673 3.573332 22.14155 3.063552 -2.374813      4.706809 0.03 
1 1 1 23  17 2  o 33.58219 1.685351  160.1328       15.76231 7.927324      -10.0  173.3371       22.76844 147.9802       21.84289 34.67677 2.364227 31.98583 2.463187 2.690939       3.414215 0.02 
1 1 1 23  17 3  o 6.633061 2.882222  -0.9142612     9.940278 28.09637      -168.7 12.05843       13.39248 -16.82773      14.83298 9.868174 3.656985 6.417794 3.048889 3.450379       4.761225 0.01 
1 1 1 23  17 4  o 15.42839 3.693982  36.96139       15.71185 9.839446      -28.1  79.78810       36.47486 27.20433       17.40988 21.56639 5.888958 13.29643 4.193781 8.269958       7.229635 0.01 
1 1 1 23  17 5  f 39.43346 1.711642  221.1830       18.81279 18.32939      88.7   232.9858       28.53209 212.1052       25.02262 40.03519 2.564308 38.31306 2.348917 1.722134       3.477511 0.05 
1 1 1 23  17 6  o 36.94999 1.592530  193.8831       16.40182 15.55430      -173.5 236.6616       23.33709 152.1261       23.05680 40.61097 2.063566 32.29079 2.577067 8.320187       3.301451 0.04 
1 1 1 23  17 7  o 26.07966 2.029821  97.88931       14.67369 26.87486      -69.9  126.6526       21.79383 74.03741       19.84611 29.37862 2.684807 22.11341 3.314222 7.265217       4.265238 0.05 
1 1 1 23  17 8  o 5.287489 2.516859  -12.17258      10.20806 14.29404      -179.2 -4.875515      13.23186 -22.90073      16.04388 7.082372 3.187087 6.278364 3.031705 0.8040085      4.398722 0.00 
1 1 1 23  17 9  o 15.52105 3.407994  37.29517       14.37290 18.31648      66.0   37.27773       16.36065 37.35413       30.08552 15.36247 3.826265 15.30358 5.510522 0.5889034E-01  6.708663 0.02 
1 1 1 23  17 10 o 18.01710 3.154566  49.38972       15.30119 7.286298      -88.4  41.78468       18.04811 68.82631       28.85298 16.17794 4.012601 20.19494 5.110347 -4.016996      6.497432 0.01 
1 1 1 23  17 11 o 16.59158 3.294695  42.30017       14.73389 8.836867      -83.2  43.80898       17.62992 38.80551       26.83101 16.64283 3.865656 15.40831 5.227515 1.234524       6.501554 0.01 
1 1 1 23  18 0  o 27.08093 2.198959  105.7787       16.49460 29.30966      95.9   109.4006       21.40973 100.4895       25.87264 27.25778 2.853557 25.66903 3.715555 1.588751       4.684884 0.07 
1 1 1 23  18 1  o 20.47972 2.237463  60.86755       12.59433 12.80378      177.9  58.30411       18.07552 63.28628       17.55791 19.56603 3.431634 20.52353 3.163552 -0.9575043     4.667352 0.02 
1 1 1 23  18 2  o 27.49133 1.840286  108.0814       14.05347 24.89122      -40.2  111.7143       20.02094 104.5528       19.73142 27.62804 2.625231 26.69437 2.681922 0.9336700      3.752938 0.05 
1 1 1 23  18 3  o 39.07351 1.601923  216.8715       17.45070 34.16874      179.1  221.1921       24.57003 212.4734       24.78948 39.14579 2.256074 38.32540 2.326052 0.8203926      3.240430 0.11 
1 1 1 23  18 4  o 41.60695 1.560683  245.7917       18.11010 6.747571      28.9   265.8072       25.46877 225.3209       25.75675 42.97661 2.127735 39.43369 2.348467 3.542919       3.168998 0.02 
1 1 1 23  18 5  o 25.71717 1.862732  94.87819       13.29324 25.42242      31.1   122.6881       18.69328 66.42716       18.90753 29.06051 2.321642 20.86803 3.356795 8.192482       4.081433 0.05 
1 1 1 23  18 6  o 13.04389 3.170078  26.23660       11.43815 34.81779      -153.7 28.93226       15.78558 23.25673       16.59687 13.53238 3.938319 12.34947 4.110793 1.182917       5.692888 0.03 
1 1 1 23  18 7  o 12.36895 3.296570  23.73471       11.59811 14.35172      33.1   19.74651       15.47454 28.84667       17.51956 11.54525 3.968691 13.48107 4.200527 -1.935823      5.778835 0.01 
1 1 1 23  18 8  o 18.11637 2.655309  48.87770       13.04110 13.76242      32.3   76.04505       18.31976 20.96741       18.56856 22.50481 2.987338 12.02659 4.329332 10.47822       5.259972 0.02 
1 1 1 23  18 9  o 24.82172 2.520911  90.63467       17.24012 16.34325      97.7   106.7151       21.20917 59.31590       29.59897 26.75358 2.882925 18.47031 5.397823 8.283264       6.119457 0.02 
1 1 1 23  18 10 o 13.12876 3.729632  27.19103       14.32015 16.57130      -83.2  32.63712       16.59430 11.30554       28.34112 14.27610 4.000848 11.85845 5.001496 2.417658       6.404822 0.01 
1 1 1 23  19 0  o 19.63580 2.216424  56.17408       11.94715 14.70850      -139.4 89.22028       18.19619 31.13339       15.83955 24.58492 2.693136 14.02621 3.900757 10.55871       4.740136 0.03 
1 1 1 23  19 1  o 26.67341 2.264419  103.3717       16.71575 21.99812      43.6   163.2620       39.70875 90.47303       18.42809 31.87184 4.591610 24.73622 2.710817 7.135622       5.332111 0.05 
1 1 1 23  19 2  o 34.19342 1.921837  167.8378       18.28599 17.66815      -172.4 187.2998       23.00314 134.4252       30.14033 35.92001 2.304286 29.50720 3.739912 6.412815       4.392799 0.05 
1 1 1 23  19 3  o 24.87834 1.912977  89.11860       13.19461 30.36716      49.2   108.7190       18.42006 68.46265       18.90956 27.24596 2.445788 21.16081 3.306567 6.085150       4.112817 0.06 
1 1 1 23  19 4  o 29.22146 1.706870  122.0931       13.87453 10.03540      -55.8  125.8925       19.29210 118.0227       19.96847 29.36553 2.371583 28.33286 2.549821 1.032673       3.482240 0.02 
1 1 1 23  19 5  o 20.61384 2.052256  61.67708       11.66270 23.29377      -93.3  77.66801       15.64045 41.64977       17.50345 22.96964 2.476242 16.11969 3.923937 6.849947       4.639941 0.04 
1 1 1 23  19 6  o 15.96766 3.092443  39.15091       13.29753 12.89913      91.5   34.31767       16.46377 48.22043       22.55289 14.60114 3.943725 16.98037 4.628184 -2.379232      6.080547 0.02 
1 1 1 23  19 7  o 5.915324 2.695512  -5.201242      9.827569 13.13166      166.1  -6.617180      12.87571 -3.225127      15.21091 6.734831 3.075232 7.776658 3.464213 -1.041827      4.632259 0.00 
1 1 1 23  19 8  o 13.51395 3.561306  28.91229       13.63294 7.323291      -5.6   37.75517       15.88313 4.167009       26.56965 15.38306 3.733758 10.80469 4.703332 4.578371       6.005188 0.01 
1 1 1 23  19 9  o 31.77956 4.030089  159.5953       34.97921 11.84787      -128.0 0.000000       0.000000 159.5953       34.97921 ?        ?        31.77956 4.030089 ?              ?        0.03 
1 1 1 23  20 0  o 18.68015 2.818459  52.57935       14.25235 26.20511      22.9   91.39920       35.47640 45.10815       15.56353 22.64121 5.631598 17.00673 3.394474 5.634476       6.575511 0.05 
1 1 1 23  20 1  o 16.62986 2.508826  41.24536       11.29421 8.499818      91.2   39.72329       16.35919 42.63153       15.61185 15.75284 3.767794 16.46070 3.502350 -0.7078609     5.144194 0.01 
1 1 1 23  20 2  o 11.95088 3.045968  22.16044       10.19882 21.32698      -117.5 35.98728       14.10115 6.993637       14.76862 15.12444 3.417809 9.050520 3.694484 6.073922       5.032955 0.02 
1 1 1 23  20 3  o 13.68036 2.877584  28.70468       10.64940 24.44640      79.1   26.46040       14.52798 31.31111       15.65630 12.88214 3.786327 13.93828 3.878809 -1.056145      5.420464 0.03 
1 1 1 23  20 4  o 31.60358 1.895002  143.9435       16.65549 1.880891      -50.2  169.7466       20.33307 91.32281       29.03657 34.18716 2.139498 23.43821 4.598470 10.74895       5.071822 0.01 
1 1 1 23  20 5  o 16.88990 3.112687  43.99236       14.14732 13.58498      -111.7 58.41833       17.45868 16.40450       24.14336 19.39398 3.342727 11.76616 4.752763 7.627823       5.810558 0.02 
1 1 1 23  20 6  o 8.921153 3.217723  10.70769       10.26328 18.73609      102.7  14.12047       13.81942 6.510127       15.32619 10.15065 3.722960 9.071369 3.739884 1.079278       5.277041 0.01 
1 1 1 23  20 7  o 9.978426 3.368347  14.70650       11.13922 15.49825      -54.4  15.69599       14.90324 13.45398       16.76749 10.57546 3.868226 10.40727 4.036342 0.1681881      5.590638 0.01 
1 1 1 23  20 8  o 8.519308 3.970702  -14.39738      23.11069 8.902021      -66.6  0.000000       0.000000 -14.39738      23.11069 ?        ?        8.519308 3.970702 ?              ?        0.00 
1 1 1 23  21 0  o 9.996849 3.129767  15.28381       9.713955 3.688257      -109.4 35.36468       14.18790 -2.435718      13.32763 14.88249 3.475466 7.309842 3.250292 7.572651       4.758493 0.00 
1 1 1 23  21 1  o 12.03716 3.224246  22.84647       11.06040 14.41981      -20.1  18.05640       16.62323 26.65155       14.81586 11.13883 4.083564 12.83241 3.836874 -1.693583      5.603311 0.02 
1 1 1 23  21 2  o 14.59945 2.707681  32.50218       10.63790 5.151714      154.4  31.65849       14.80015 33.40392       15.30087 13.97521 3.723598 14.33507 3.770584 -0.3598623     5.299291 0.01 
1 1 1 23  21 3  o 21.68291 1.988189  68.47946       11.91049 3.599936      -34.6  69.24368       16.07417 67.54906       17.73616 21.41956 2.749328 20.93193 3.128621 0.4876213      4.164982 0.01 
1 1 1 23  21 4  o 15.60931 2.557675  36.76766       10.76827 21.71279      -100.5 40.09042       14.04277 32.02522       16.77659 15.97649 3.256608 13.92386 4.062293 2.052629       5.206507 0.03 
1 1 1 23  21 5  o 16.62967 3.216107  43.22307       14.40208 11.21003      146.2  37.88884       17.19437 55.76382       26.36406 15.15415 4.002344 17.71017 5.070208 -2.556025      6.459548 0.01 
1 1 1 23  21 6  o 8.471499 3.234931  8.600238       10.65316 5.475868      43.2   31.20482       14.25677 -19.97852      16.03040 13.89314 3.632587 6.391778 3.072242 7.501358       4.757558 0.00 
1 1 1 23  21 7  o 7.187543 3.480416  -28.70309      21.51561 6.840186      -96.3  0.000000       0.000000 -28.70309      21.51561 ?        ?        7.187543 3.480416 ?              ?        0.00 
1 1 1 23  22 0  o 7.459683 2.976228  5.347925       9.345088 12.13879      -62.6  -6.773082      12.95984 18.47678       13.48788 6.653119 3.055580 10.89235 3.706219 -4.239228      4.803398 0.01 
1 1 1 23  22 1  o 7.783140 3.028180  6.735854       9.460601 3.528557      15.4   9.634564       12.70986 3.134361       14.16706 8.991716 3.506615 8.212142 3.502729 0.7795744      4.956356 0.00 
1 1 1 23  22 2  o 18.67072 2.912476  53.73211       14.69702 12.25926      147.7  44.49648       18.28993 70.56416       24.69147 16.28233 4.039920 20.26668 4.479961 -3.984350      6.032496 0.02 
1 1 1 23  22 3  o 15.16649 2.690458  35.22903       10.98300 6.904156      20.0   41.71416       14.55885 26.66402       16.73138 16.18950 3.329932 12.69879 4.122397 3.490713       5.299303 0.01 
1 1 1 23  22 4  o 6.290185 2.837766  -3.774465      10.56637 17.10118      -93.9  -21.84720      14.32816 17.77205       15.64470 5.761862 2.801690 10.90541 3.967210 -5.143546      4.856771 0.01 
1 1 1 23  22 5  o 4.917316 2.382865  -15.31168      10.13309 9.926383      80.8   0.1755224      13.89535 -32.90238      14.80896 7.747458 3.386379 5.249760 2.608449 2.497698       4.274525 0.00 
1 1 1 23  22 6  o 10.74793 3.436776  18.07948       11.65798 18.74153      20.6   15.40571       16.27195 20.89933       16.71056 10.55239 4.005522 11.58842 4.114327 -1.036030      5.742116 0.02 
1 1 1 23  23 0  o 13.86386 2.815441  30.11599       10.53270 7.746642      141.2  23.72901       14.27501 37.74816       15.60460 11.95138 3.800963 15.01202 3.735562 -3.060640      5.329329 0.01 
1 1 1 23  23 1  o 14.87601 3.078891  35.16031       12.37452 20.02045      -86.8  34.51578       14.49131 36.89579       23.77918 14.43833 3.603892 14.23802 4.918627 0.2003174      6.097617 0.03 
1 1 1 23  23 2  o 17.50405 2.384356  46.15638       11.35775 6.320914      123.3  39.40135       14.97611 55.30140       17.42520 15.50760 3.535361 18.47467 3.504081 -2.967077      4.977686 0.01 
1 1 1 23  23 3  o 11.46314 3.200734  21.12678       10.64154 5.823121      -1.6   20.08964       13.69356 22.70812       16.90874 11.17213 3.734309 11.79678 4.143072 -0.6246500     5.577644 0.01 
1 1 1 23  23 4  o 7.893908 3.556576  -3.410442      16.53442 16.77394      143.7  0.000000       0.000000 -3.410442      16.53442 ?        ?        7.893908 3.556576 ?              ?        0.01 
1 1 1 23  23 5  o 8.005636 3.237735  6.040802       11.21981 6.134930      -141.4 17.08627       15.61809 -5.738619      16.12864 10.71370 3.952986 7.572018 3.451490 3.141681       5.247751 0.00 
1 1 1 23  24 0  o 7.169661 3.097185  1.447533       11.34298 19.15692      -115.1 15.84363       13.37425 -35.44440      21.40981 10.12788 3.670410 6.634661 3.266966 3.493222       4.913754 0.01 
1 1 1 23  24 1  o 7.764993 3.082725  6.596044       9.977560 5.209099      101.0  -5.048122      13.05308 22.96165       15.47480 6.777224 3.095257 11.67201 3.969856 -4.894782      5.033922 0.00 
1 1 1 23  24 2  o 10.22026 3.256938  16.72047       10.47683 11.29798      44.3   21.99113       13.76484 9.462297       16.15298 11.49119 3.739763 9.355737 3.846437 2.135453       5.364784 0.01 
1 1 1 23  24 3  o 10.33360 3.964401  15.43579       16.04889 3.021733      -22.0  0.000000       0.000000 15.43579       16.04889 ?        ?        10.33360 3.964401 ?              ?        0.00 
1 1 1 23  25 0  o 10.90271 3.339045  19.80148       11.12666 7.285705      162.4  11.72683       14.85279 30.12827       16.79689 9.404459 3.752139 12.93303 4.124185 -3.528574      5.575612 0.01 
1 1 1 23  25 1  o 12.50825 3.415436  26.31359       12.26919 3.256393      83.9   20.40892       14.33669 42.47217       23.71662 11.03802 3.818891 14.71733 4.914398 -3.679310      6.223763 0.01 
1 1 1 24  0  0  o 41.99998 2.244146  249.4329       26.16082 12.26467      180.0  249.4329       26.16082 249.4329       26.16082 41.99998 2.244146 41.99998 2.244146 0.000000       0.000000 0.02 
1 1 1 24  0  1  o 56.87569 2.136492  455.3695       33.84102 21.26097      180.0  455.3695       33.84102 455.3695       33.84102 56.87569 2.136492 56.87569 2.136492 0.000000       0.000000 0.06 
1 1 1 24  0  2  o 109.8421 3.150335  1703.088       96.50007 22.20930      0.0    1703.088       96.50007 1703.088       96.50007 109.8421 3.150335 109.8421 3.150335 0.000000       0.000000 0.11 
1 1 1 24  0  4  o 40.77397 2.374406  235.8126       26.83710 32.98937      180.0  235.8126       26.83710 235.8126       26.83710 40.77397 2.374406 40.77397 2.374406 0.000000       0.000000 0.06 
1 1 1 24  0  5  o 97.40694 2.339054  1335.122       63.57332 23.17414      0.0    1335.122       63.57332 1335.122       63.57332 97.40694 2.339054 97.40694 2.339054 0.000000       0.000000 0.10 
1 1 1 24  0  6  o 9.053955 4.773138  17.05494       16.06729 24.99567      180.0  17.05494       16.06729 17.05494       16.06729 9.053955 4.773138 9.053955 4.773138 0.000000       0.000000 0.01 
1 1 1 24  0  7  o 13.36261 7.541708  37.02947       43.04260 51.80817      0.0    37.02947       43.04260 37.02947       43.04260 13.36261 7.541708 13.36261 7.541708 0.000000       0.000000 0.03 
1 1 1 24  0  8  o 11.63642 5.009825  27.63860       16.71432 16.79639      180.0  27.63860       16.71432 27.63860       16.71432 11.63642 5.009825 11.63642 5.009825 0.000000       0.000000 0.01 
1 1 1 24  0  9  o 13.04227 4.693347  32.11066       15.65487 30.45886      180.0  32.11066       15.65487 32.11066       15.65487 13.04227 4.693347 13.04227 4.693347 0.000000       0.000000 0.02 
1 1 1 24  0  10 o 50.68773 2.192900  363.6784       30.92249 15.19041      0.0    363.6784       30.92249 363.6784       30.92249 50.68773 2.192900 50.68773 2.192900 0.000000       0.000000 0.03 
1 1 1 24  0  11 o 4.702362 3.279912  -14.38783      15.63912 37.55453      180.0  -14.38783      15.63912 -14.38783      15.63912 4.702362 3.279912 4.702362 3.279912 0.000000       0.000000 0.01 
1 1 1 24  0  12 o 35.10751 3.091534  179.0744       29.75883 36.26028      0.0    179.0744       29.75883 179.0744       29.75883 35.10751 3.091534 35.10751 3.091534 0.000000       0.000000 0.05 
1 1 1 24  0  13 o 10.69574 5.416124  24.84546       20.13805 0.5459699     180.0  24.84546       20.13805 24.84546       20.13805 10.69574 5.416124 10.69574 5.416124 0.000000       0.000000 0.00 
1 1 1 24  1  0  o 42.91468 1.575665  258.5668       18.86004 19.12797      -81.3  266.1734       26.99116 251.3094       26.36415 43.43400 2.231719 42.19823 2.244261 1.235767       3.165008 0.04 
1 1 1 24  1  1  o 14.09335 3.058423  29.20452       11.69608 40.07794      -175.3 37.14254       16.21994 20.60588       16.88138 15.82917 3.729297 12.33689 4.146553 3.492276       5.576877 0.03 
1 1 1 24  1  2  o 49.08724 1.547731  338.2449       21.19980 5.749336      145.6  353.6741       30.60119 324.0060       29.39714 50.07450 2.192628 47.92225 2.201500 2.152248       3.107124 0.01 
1 1 1 24  1  3  o 51.38694 1.554425  370.7507       22.29122 13.87027      -18.8  382.1451       31.65241 359.5386       31.39820 52.04512 2.181625 50.46779 2.232316 1.577332       3.121333 0.03 
1 1 1 24  1  4  f 51.89097 1.705525  378.6242       24.69279 39.66673      33.3   358.2635       38.15061 393.3033       32.39325 50.21829 2.729381 52.77458 2.201781 -2.556290      3.506759 0.09 
1 1 1 24  1  6  o 79.82928 1.580586  895.3121       35.25260 40.52092      66.6   925.0300       50.92237 867.9623       48.85149 80.87570 2.255818 78.34859 2.233981 2.527107       3.174805 0.15 
1 1 1 24  1  7  o 33.94780 1.795525  162.7455       16.96941 3.053319      153.5  151.3329       23.65203 174.8520       24.36039 32.53150 2.624538 35.01660 2.506580 -2.485100      3.629207 0.00 
1 1 1 24  1  8  o 38.22261 2.105608  207.1321       22.39894 2.247208      75.7   198.3596       25.42270 237.5692       47.35472 37.30401 2.452854 40.05788 4.298359 -2.753868      4.948978 0.00 
1 1 1 24  1  9  o 60.07107 1.509210  507.7868       25.30940 15.42286      -73.7  513.5488       36.07415 502.2010       35.51813 60.18739 2.148707 59.52168 2.139297 0.6657104      3.032084 0.04 
1 1 1 24  1  10 o 27.78549 1.893628  109.5858       14.61236 6.129838      150.3  121.3240       20.87733 98.31341       20.45901 29.04607 2.600100 26.04343 2.858676 3.002642       3.864266 0.01 
1 1 1 24  1  11 f 25.12739 2.333418  90.59982       16.19422 4.425844      2.6    97.93044       23.11329 83.53115       22.69657 25.81501 3.278482 23.71854 3.532630 2.096470       4.819535 0.00 
1 1 1 24  1  12 o 21.21303 2.696838  65.49304       15.62257 26.80010      -134.2 57.96000       22.19200 72.89401       21.99660 19.41294 4.212853 22.03540 3.704207 -2.622456      5.609749 0.02 
1 1 1 24  1  13 o 20.86893 4.020123  66.43916       22.58947 11.29471      -136.2 66.43916       22.58947 0.000000       0.000000 20.86893 4.020123 ?        ?        ?              ?        0.01 
1 1 1 24  2  0  o 35.68142 2.366604  180.1274       23.45942 26.41396      174.9  180.1274       23.45942 0.000000       0.000000 35.68142 2.366604 ?        ?        ?              ?        0.05 
1 1 1 24  2  1  o 29.58236 1.774256  123.2852       14.59686 33.96642      -14.5  113.4073       20.41257 133.6222       20.88158 28.22446 2.618432 30.68817 2.455946 -2.463711      3.589966 0.05 
1 1 1 24  2  2  o 63.83625 1.518029  571.4293       27.07437 13.81577      61.5   604.6973       39.06348 540.6749       37.55870 65.51261 2.137060 61.93445 2.173909 3.578159       3.048427 0.04 
1 1 1 24  2  3  o 53.81239 1.561821  406.5903       23.45658 22.11456      -94.8  427.5440       33.61852 386.7125       32.74399 55.04906 2.190209 52.33708 2.244512 2.711979       3.136056 0.05 
1 1 1 24  2  4  o 19.11590 3.417237  53.66331       17.58082 39.93087      114.1  55.63014       44.02223 53.29010       19.17643 19.58949 6.695060 18.96614 3.751840 0.6233540      7.674642 0.03 
1 1 1 24  2  5  o 55.07506 1.696522  426.6743       26.07397 9.904806      52.0   420.5204       40.36282 431.0814       34.15746 54.40218 2.663647 55.22447 2.218338 -0.8222923     3.466416 0.02 
1 1 1 24  2  6  o 35.26369 1.775629  175.4169       17.43777 31.86221      15.1   162.2491       24.22249 189.5828       25.12366 33.72405 2.590638 36.49967 2.478373 -2.775623      3.585211 0.05 
1 1 1 24  2  7  o 29.17247 1.946682  120.5561       15.77563 49.31705      -153.7 115.1960       21.81377 126.4335       22.84196 28.30526 2.794804 29.66746 2.788458 -1.362198      3.947965 0.06 
1 1 1 24  2  8  o 52.01465 1.574425  380.8528       22.85379 10.39047      99.7   406.0903       32.71722 356.8044       31.93718 53.52230 2.192559 50.13158 2.286226 3.390720       3.167671 0.02 
1 1 1 24  2  9  o 45.49195 1.959732  292.9447       24.84977 16.22423      72.5   306.7771       28.80142 252.6560       49.15382 46.46826 2.224899 41.19721 4.335406 5.271049       4.872979 0.03 
1 1 1 24  2  11 o 28.68315 2.201523  117.5384       17.50767 15.34369      41.8   139.8297       25.21396 96.78461       24.32893 31.04249 2.942316 25.57253 3.496652 5.469963       4.569880 0.02 
1 1 1 24  2  12 o 25.16972 2.374530  91.10838       16.50075 27.70426      -161.2 110.8020       23.99094 73.42873       22.73116 27.48589 3.182872 22.06392 3.826088 5.421970       4.976909 0.03 
1 1 1 24  3  0  o 54.71433 1.504092  419.9762       22.97069 21.16837      -127.5 408.8032       32.05088 431.7763       32.93822 53.86541 2.133926 55.36058 2.133548 -1.495163      3.017560 0.06 
1 1 1 24  3  1  o 71.09004 1.829810  710.2524       36.31319 39.07381      67.5   699.7822       42.75855 737.3429       68.77858 70.47670 2.174134 71.89566 3.433974 -1.418961      4.064362 0.13 
1 1 1 24  3  2  o 23.29483 2.137788  77.01649       13.75845 24.61999      141.6  89.50094       19.29659 64.10709       19.62227 24.99436 2.812032 20.94814 3.474356 4.046217       4.469751 0.03 
1 1 1 24  3  3  o 41.56529 2.082169  243.8289       24.10307 27.01524      -131.5 290.0865       54.97390 232.8204       26.81821 44.57227 4.474972 40.55066 2.377556 4.021614       5.067360 0.05 
1 1 1 24  3  4  o 60.90105 1.552158  520.9170       26.38867 16.57544      -88.1  523.9288       37.58972 517.9904       37.05447 60.90884 2.212586 60.56791 2.193335 0.3409348      3.115486 0.05 
1 1 1 24  3  5  o 50.97272 1.587760  365.2666       22.58414 10.69490      -30.6  358.9728       31.60388 371.8344       32.28461 50.37060 2.251393 51.26437 2.259630 -0.8937645     3.189781 0.02 
1 1 1 24  3  6  o 53.99411 1.715604  410.5193       25.84775 17.96648      -17.8  401.2322       39.38469 417.5458       34.25768 53.08292 2.664111 54.29610 2.263246 -1.213184      3.495679 0.05 
1 1 1 24  3  7  o 27.14205 1.971199  104.4890       14.84615 36.29025      124.4  83.29902       19.95137 130.7793       22.22314 23.95056 3.050723 30.20783 2.660299 -6.257267      4.047728 0.05 
1 1 1 24  3  8  o 30.57678 1.985407  132.5819       16.86931 43.89354      -58.6  153.7703       22.46505 105.1874       25.54407 32.81118 2.468719 26.78411 3.496946 6.027075       4.280561 0.06 
1 1 1 24  3  9  o 34.16034 1.720750  164.8998       16.37005 35.20106      163.4  188.7459       23.52289 142.5052       22.79573 36.38627 2.326069 31.50962 2.612875 4.876650       3.498245 0.05 
1 1 1 24  3  10 o 15.20524 3.761266  35.08757       15.88935 28.19498      69.2   35.84544       17.80396 32.12149       35.22172 15.32573 4.084288 15.67632 5.905981 -0.3505898     7.180669 0.02 
1 1 1 24  3  11 o 41.60163 1.964814  245.6261       22.77265 14.92706      -105.9 287.0309       33.17525 208.7324       31.31591 44.68976 2.669185 37.95301 2.977115 6.736752       3.998470 0.02 
1 1 1 24  3  13 o 21.25198 3.783949  68.29159       21.64381 26.84086      34.7   68.29159       21.64381 0.000000       0.000000 21.25198 3.783949 ?        ?        ?              ?        0.02 
1 1 1 24  4  0  o 77.27800 1.520473  837.3239       32.82807 48.22329      106.4  828.9170       46.50915 845.6710       46.34310 76.71231 2.172201 77.49294 2.142541 -0.7806244     3.051055 0.18 
1 1 1 24  4  1  o 12.75019 3.202092  23.98831       11.38952 38.44308      174.0  25.89012       15.49485 21.75305       16.79845 13.31895 3.909097 12.54349 4.134247 0.7754669      5.689731 0.02 
1 1 1 24  4  2  o 55.77143 2.719628  441.1409       42.24941 46.22380      -47.6  432.7426       62.49218 448.2113       57.33923 54.71024 4.118572 55.86687 3.694293 -1.156631      5.532670 0.12 
1 1 1 24  4  3  o 55.25686 1.903210  429.9358       29.33830 14.44172      -167.7 448.9438       34.68441 382.1350       55.00264 56.39061 2.205744 51.45651 3.853886 4.934097       4.440467 0.04 
1 1 1 24  4  4  o 45.27008 1.615082  288.1774       20.39483 30.77780      4.2    342.6367       30.06998 241.7829       27.75430 49.23635 2.191422 41.28847 2.416536 7.947876       3.262204 0.06 
1 1 1 24  4  5  o 25.44824 2.050900  91.89098       14.45846 17.91348      -138.4 92.40578       19.60329 91.27689       21.41075 25.34892 2.815383 25.11125 3.118782 0.2376671      4.201569 0.02 
1 1 1 24  4  6  o 52.85809 1.587209  393.0840       23.41339 21.60502      157.4  379.6691       32.42060 407.7067       33.84860 51.76366 2.247093 53.63868 2.263755 -1.875019      3.189673 0.05 
1 1 1 24  4  7  o 46.84705 1.772825  309.6027       23.16191 24.47032      -14.6  318.5489       29.58378 295.4337       37.23095 47.38285 2.241063 45.36913 2.953245 2.013718       3.707293 0.05 
1 1 1 24  4  8  o 21.67804 2.268221  67.31313       13.53466 18.31053      65.6   75.07311       19.33245 59.85327       18.95493 22.66688 3.136672 20.08437 3.505399 2.582512       4.703885 0.02 
1 1 1 24  4  9  o 23.01582 2.072402  75.58276       13.18378 18.54529      147.9  63.70205       18.00545 89.31435       19.35722 20.80359 3.200207 24.82164 2.842479 -4.018045      4.280305 0.02 
1 1 1 24  4  10 o 20.07158 2.443159  58.21926       13.41884 9.790233      -0.5   87.21691       20.44827 36.28643       17.78372 24.42449 3.063771 15.40603 4.071059 9.018468       5.095117 0.01 
1 1 1 24  4  11 o 11.45327 4.000304  17.81004       15.74972 16.39075      174.6  0.000000       0.000000 17.81004       15.74972 ?        ?        11.45327 4.000304 ?              ?        0.01 
1 1 1 24  4  12 o 30.60866 3.076757  136.8887       25.95514 29.49780      21.8   136.8887       25.95514 0.000000       0.000000 30.60866 3.076757 ?        ?        ?              ?        0.04 
1 1 1 24  4  13 f 40.11338 2.893703  233.3678       32.21257 13.09169      -107.5 233.3678       32.21257 0.000000       0.000000 40.11338 2.893703 ?        ?        ?              ?        0.02 
1 1 1 24  5  0  o 78.16388 1.844225  858.3373       40.27456 54.52272      130.1  1031.631       86.61466 810.5336       45.49162 84.91555 3.659435 75.84973 2.148842 9.065819       4.243699 0.21 
1 1 1 24  5  1  o 69.38403 1.518857  675.2244       29.44335 58.16018      -53.1  648.6578       41.57110 701.9657       41.70760 67.82218 2.196758 70.58002 2.117454 -2.757835      3.051124 0.20 
1 1 1 24  5  2  o 63.01454 1.529135  557.0825       26.92138 26.82351      40.4   593.2146       39.36508 525.3347       36.89956 64.84892 2.175770 61.02390 2.167708 3.825020       3.071308 0.08 
1 1 1 24  5  3  o 17.57141 3.327653  45.44299       15.73841 22.21820      80.1   47.90496       17.41201 34.45135       36.79081 17.99106 3.589910 16.47851 6.069349 1.512545       7.051557 0.02 
1 1 1 24  5  4  o 52.02823 1.937264  381.6950       28.11122 22.44616      141.8  405.4300       33.04234 319.4962       53.48928 53.54841 2.213352 46.81472 4.131899 6.733688       4.687378 0.05 
1 1 1 24  5  5  f 39.47369 1.699788  219.5447       18.70226 11.36343      -136.1 232.1458       26.30905 206.6719       26.59120 40.44107 2.338448 38.10295 2.511873 2.338116       3.431887 0.02 
1 1 1 24  5  6  o 51.02869 1.731489  367.0007       24.64992 34.79643      -8.8   379.3276       31.45350 347.3781       39.68452 51.74652 2.180476 49.25303 2.896670 2.493500       3.625627 0.08 
1 1 1 24  5  7  o 67.73565 1.559125  645.2670       29.50592 34.91393      -5.1   663.9052       41.58645 626.3734       41.87035 68.45599 2.177119 66.45562 2.258372 2.000374       3.136892 0.11 
1 1 1 24  5  8  o 56.56977 1.544450  450.5614       24.38724 44.14916      -167.3 450.2118       34.17945 450.9240       34.80662 56.33209 2.175784 56.36109 2.214715 -0.2899933E-01 3.104674 0.11 
1 1 1 24  5  9  o 33.32191 1.909596  157.4548       17.70353 34.27923      67.2   193.8366       27.37328 131.2950       23.21147 36.72804 2.686160 30.15832 2.786252 6.569719       3.870228 0.05 
1 1 1 24  5  10 o 9.434161 3.816784  6.602790       15.59788 32.60027      -84.1  0.000000       0.000000 6.602790       15.59788 ?        ?        9.434161 3.816784 ?              ?        0.01 
1 1 1 24  5  11 o 17.47524 2.604966  44.61549       12.33050 18.41049      106.6  48.22043       18.92780 41.95766       16.25232 17.76480 3.918891 16.64167 3.600292 1.123127       5.321636 0.01 
1 1 1 24  5  12 o 30.09672 3.216459  133.0502       26.62750 2.850851      -98.8  133.0502       26.62750 0.000000       0.000000 30.09672 3.216459 ?        ?        ?              ?        0.00 
1 1 1 24  5  14 o 31.42948 3.274465  145.5398       28.33219 27.16734      146.1  145.5398       28.33219 0.000000       0.000000 31.42948 3.274465 ?        ?        ?              ?        0.03 
1 1 1 24  6  0  o 39.79773 1.743633  222.8716       19.34056 49.95821      28.0   235.2775       29.97656 214.0247       25.31412 40.70308 2.650404 38.88466 2.340936 1.818417       3.536188 0.10 
1 1 1 24  6  1  f 12.42053 3.284265  22.76225       11.56923 23.08243      -110.6 23.45474       15.99918 22.00330       16.74931 12.80533 4.017740 12.57091 4.127447 0.2344170      5.760039 0.01 
1 1 1 24  6  2  o 64.12925 1.544733  577.1808       27.67708 7.317881      137.6  599.4119       40.03194 556.8235       38.30758 65.16079 2.202084 62.80532 2.186454 2.355465       3.103185 0.02 
1 1 1 24  6  3  o 7.637661 3.144007  2.775650       10.80962 14.02763      103.7  -0.7798986     14.13364 7.786490       16.77861 8.051999 3.467640 9.983609 3.986387 -1.931610      5.283542 0.00 
1 1 1 24  6  4  o 23.99112 2.671248  82.65937       17.60175 21.28907      -118.0 89.78454       19.59225 52.84195       40.07945 24.96764 2.860209 18.91440 6.389251 6.053240       7.000237 0.02 
1 1 1 24  6  5  o 23.84808 2.995915  82.40150       19.52211 9.785498      145.3  82.40150       19.52211 0.000000       0.000000 23.84808 2.995915 ?        ?        ?              ?        0.01 
1 1 1 24  6  6  o 40.41371 1.676484  230.2989       18.88839 28.82208      -21.9  221.6772       25.85923 240.1600       27.65560 39.46996 2.355692 41.06707 2.421084 -1.597107      3.378007 0.06 
1 1 1 24  6  7  o 55.70867 1.569749  436.9619       24.40792 34.26239      -170.8 462.9061       34.40335 410.6690       34.63382 57.14211 2.158814 53.75885 2.311295 3.383259       3.162683 0.09 
1 1 1 24  6  8  o 46.58781 1.597776  305.9641       20.76614 21.54123      20.1   305.8134       28.80379 306.1271       29.96620 46.37874 2.229429 46.36902 2.320466 0.9719849E-02  3.217905 0.05 
1 1 1 24  6  9  o 34.98690 1.849107  173.4638       18.01082 10.76228      -94.9  194.9824       26.88290 155.9382       24.26076 36.83963 2.629143 32.91470 2.660840 3.924931       3.740650 0.02 
1 1 1 24  6  10 o 29.62687 1.938774  124.8328       15.95993 8.798780      136.4  143.2672       24.19855 110.6403       21.23266 31.46458 2.781296 27.61911 2.789793 3.845469       3.939360 0.01 
1 1 1 24  6  11 o 10.51955 3.438499  15.75572       11.63013 4.319627      44.3   27.38538       18.41749 8.042686       14.99891 13.54318 4.318538 9.518107 3.779353 4.025070       5.738752 0.00 
1 1 1 24  6  12 o 25.25384 3.458776  94.89399       23.76345 14.38067      -85.2  94.89399       23.76345 0.000000       0.000000 25.25384 3.458776 ?        ?        ?              ?        0.01 
1 1 1 24  6  14 o 26.79985 3.456963  106.9061       25.28207 3.012088      111.2  106.9061       25.28207 0.000000       0.000000 26.79985 3.456963 ?        ?        ?              ?        0.00 
1 1 1 24  7  0  o 46.39775 1.587097  302.5146       20.54335 21.15573      31.6   322.3666       30.08344 285.1680       28.12109 47.75476 2.261181 44.91179 2.248248 2.842972       3.188661 0.05 
1 1 1 24  7  1  o 62.99030 1.653178  557.6426       29.06890 32.15585      -173.6 547.3257       46.17036 564.4179       37.41562 62.10504 2.667099 63.24947 2.120311 -1.144424      3.407218 0.10 
1 1 1 24  7  2  o 32.27055 1.823153  146.9519       16.37082 13.19870      5.7    141.8465       22.97224 152.2201       23.33570 31.53138 2.631627 32.68518 2.576214 -1.153803      3.682708 0.02 
1 1 1 24  7  3  f 38.88321 1.846444  213.2989       20.00167 27.91617      -116.8 193.7758       25.28078 245.9719       32.70480 36.91290 2.465464 41.49424 2.838152 -4.581345      3.759471 0.05 
1 1 1 24  7  4  o 22.07921 2.287368  69.67503       13.90596 24.56315      73.2   72.18288       18.98402 66.77139       20.42719 22.26336 3.139034 21.27495 3.562440 0.9884148      4.748106 0.03 
1 1 1 24  7  5  f 52.70016 1.573940  390.8862       23.14856 18.70543      -3.9   413.8263       33.72307 370.4459       31.83268 54.02209 2.239172 51.10885 2.234690 2.913239       3.163500 0.05 
1 1 1 24  7  6  o 24.01389 2.648952  83.11662       17.47749 43.70898      -100.0 96.95176       19.67671 31.39580       38.04462 25.92462 2.758952 15.97329 6.109882 9.951331       6.703915 0.05 
1 1 1 24  7  7  o 43.52890 2.980623  273.0572       36.03022 2.215809      20.1   327.3260       60.05257 242.5344       45.03684 46.68670 4.666375 40.49924 4.033834 6.187458       6.168214 0.00 
1 1 1 24  7  8  o 29.14359 1.904533  120.5747       15.42255 33.74335      125.4  152.7153       21.18893 84.36317       22.49082 32.68927 2.335412 23.88211 3.472363 8.807161       4.184669 0.05 
1 1 1 24  7  9  o 28.78053 1.994421  117.9018       15.93792 34.85507      -26.4  130.5294       23.21859 106.6504       21.91694 30.02870 2.799770 27.06760 2.945596 2.961102       4.063895 0.05 
1 1 1 24  7  10 o 15.35909 3.118855  35.30540       12.92611 39.27485      145.7  35.96003       18.99545 34.74084       17.64024 15.27292 4.280647 15.03528 4.091189 0.2376423      5.921298 0.03 
1 1 1 24  7  11 o 15.81474 3.647254  38.15753       15.78637 34.11032      -26.9  32.50343       19.40199 49.23258       27.15423 14.55888 4.399275 17.59190 5.178043 -3.033020      6.794538 0.02 
1 1 1 24  7  12 o 10.84532 4.144082  13.39669       17.48991 24.35324      149.6  13.39669       17.48991 0.000000       0.000000 10.84532 4.144082 ?        ?        ?              ?        0.01 
1 1 1 24  7  13 o 40.39419 2.896996  237.3782       32.47762 4.907823      -106.4 237.3782       32.47762 0.000000       0.000000 40.39419 2.896996 ?        ?        ?              ?        0.01 
1 1 1 24  7  14 o 15.47277 4.516765  37.39232       20.73514 24.72003      37.0   37.39232       20.73514 0.000000       0.000000 15.47277 4.516765 ?        ?        ?              ?        0.01 
1 1 1 24  8  0  o 64.59325 1.524089  585.6213       27.50480 31.92517      -62.9  602.7430       40.23299 570.5981       37.68703 65.32496 2.207581 63.58309 2.124466 1.741871       3.063783 0.11 
1 1 1 24  8  1  o 66.77430 1.546886  626.0779       28.85882 12.95262      135.8  623.1751       41.52948 628.7887       40.13148 66.39602 2.241956 66.72436 2.155560 -0.3283386     3.110113 0.05 
1 1 1 24  8  2  o 48.39742 1.779205  330.0215       24.01702 11.14966      -115.7 346.3334       31.05501 305.7462       37.88446 49.45467 2.253494 46.23593 2.948077 3.218739       3.710713 0.03 
1 1 1 24  8  3  o 64.43397 1.686578  584.3930       30.33602 26.88768      131.0  669.9297       50.38282 535.7466       37.99541 68.62489 2.632669 61.52304 2.214070 7.101845       3.439920 0.09 
1 1 1 24  8  4  o 45.17854 1.620936  287.4795       20.42699 32.51533      24.3   312.7883       29.35410 263.7162       28.44365 46.95488 2.244068 43.06592 2.373138 3.888962       3.266133 0.08 
1 1 1 24  8  5  o 13.88164 3.199282  28.77179       12.15338 18.08182      8.5    36.09174       16.55300 20.21111       17.90099 15.45083 3.848935 12.23675 4.265369 3.214079       5.745231 0.01 
1 1 1 24  8  6  o 16.64950 3.868972  41.99015       17.65357 36.83570      -179.0 83.32108       52.36448 36.69030       18.75130 22.50934 7.291827 15.52566 4.215326 6.983685       8.422571 0.03 
1 1 1 24  8  7  o 37.85496 2.042098  203.4694       21.51789 9.004721      -153.2 220.8723       24.99686 153.6752       42.28281 39.36713 2.282482 31.64290 4.944421 7.724234       5.445827 0.02 
1 1 1 24  8  8  o 29.45754 2.489753  124.6987       20.29933 21.52732      -17.9  155.1457       24.35895 55.49646       36.72371 32.80981 2.680667 18.71446 6.109675 14.09534       6.671889 0.03 
1 1 1 24  8  9  o 29.22069 2.016673  121.6815       16.36307 36.99680      114.2  138.3401       23.91615 107.0205       22.43642 30.89325 2.801295 27.06091 3.018925 3.832342       4.118393 0.05 
1 1 1 24  8  10 o 40.17461 1.794670  228.8178       20.09321 31.05621      -40.2  292.3781       33.20975 192.1136       25.23653 45.04707 2.650400 36.55555 2.485746 8.491520       3.633670 0.05 
1 1 1 24  8  11 o 27.21000 3.301256  109.5606       24.58406 13.05759      136.8  109.5606       24.58406 0.000000       0.000000 27.21000 3.301256 ?        ?        ?              ?        0.02 
1 1 1 24  8  12 f 9.420053 3.952061  3.947391       17.54831 14.92468      -66.0  3.947391       17.54831 0.000000       0.000000 9.420053 3.952061 ?        ?        ?              ?        0.01 
1 1 1 24  8  13 o 20.47673 3.951756  64.43395       21.78900 32.61911      68.1   64.43395       21.78900 0.000000       0.000000 20.47673 3.951756 ?        ?        ?              ?        0.03 
1 1 1 24  9  0  o 32.40141 1.795142  148.1635       16.18724 10.86962      -22.9  145.5889       23.31096 150.5610       22.49526 31.93101 2.636456 32.51123 2.495629 -0.5802288     3.630298 0.02 
1 1 1 24  9  1  o 22.31548 2.389518  71.27962       14.66631 11.40931      81.1   86.78783       18.98330 48.31592       23.10000 24.54231 2.819668 17.82242 4.606041 6.719898       5.400568 0.01 
1 1 1 24  9  2  o 26.52685 2.007309  99.83782       14.76643 14.30760      22.3   108.8744       20.74897 90.56412       21.01943 27.53394 2.733272 24.99415 3.074761 2.539787       4.113992 0.02 
1 1 1 24  9  3  o 15.96025 3.001915  37.55379       12.89475 8.225864      89.1   48.36575       17.76208 25.50586       18.74985 17.98754 3.659061 13.34302 4.366193 4.644513       5.696699 0.01 
1 1 1 24  9  4  o 7.132464 3.063269  -0.3268541     10.97247 20.30812      -40.9  -14.42220      14.29739 19.87073       17.11468 6.532261 3.069796 12.08261 4.172877 -5.550351      5.180400 0.01 
1 1 1 24  9  5  o 62.25353 1.955855  548.3524       33.97601 19.70330      -137.1 747.2734       80.89840 505.7512       37.43782 71.21587 4.082971 59.66111 2.250025 11.55476       4.661895 0.07 
1 1 1 24  9  6  o 46.48085 1.607835  304.7122       20.84837 39.55905      161.8  337.3665       29.59872 272.5591       29.37070 48.71919 2.180035 43.69349 2.415348 5.025696       3.253684 0.10 
1 1 1 24  9  7  o 42.56336 1.629663  255.7963       19.34378 23.46556      -60.6  296.2080       27.96478 218.7203       26.78577 45.61155 2.200947 39.08179 2.465689 6.529758       3.305115 0.05 
1 1 1 24  9  8  o 23.25725 2.824765  78.87026       17.97899 27.92528      37.0   88.30545       20.99232 52.89924       34.82809 24.51285 3.136978 18.24463 5.949481 6.268221       6.725842 0.03 
1 1 1 24  9  9  f 28.27170 2.466512  115.2169       19.28769 43.62661      -151.4 112.2342       23.35705 121.6110       34.19814 27.66815 3.073321 28.10051 4.508302 -0.4323559     5.456197 0.06 
1 1 1 24  9  10 o 25.57867 2.493912  94.61217       17.59647 35.31535      14.5   117.2950       23.86806 67.60409       26.04446 28.27247 3.070910 20.73883 4.613942 7.533640       5.542468 0.04 
1 1 1 24  9  11 o 11.52308 3.909674  18.89741       15.00818 16.08876      179.0  33.15274       18.65492 -7.258845      25.26926 14.62773 4.288143 9.847019 4.419960 4.780711       6.158264 0.01 
1 1 1 24  10 0  o 24.04532 2.171653  82.36697       14.43212 16.83793      -67.6  104.3841       20.30711 59.89742       20.51469 26.95243 2.734549 20.04507 3.802157 6.907364       4.683392 0.02 
1 1 1 24  10 1  o 10.75030 3.451259  16.34635       11.74782 20.07118      91.4   11.07004       15.94290 22.61495       17.37751 10.31479 3.952777 12.67178 4.206014 -2.356996      5.771914 0.01 
1 1 1 24  10 2  o 39.46537 1.675145  219.6534       18.42852 9.487361      -153.3 243.9718       26.56070 197.0799       25.59012 41.42591 2.303937 37.16712 2.478514 4.258797       3.383956 0.02 
1 1 1 24  10 3  o 24.47818 2.063103  85.33659       13.97825 28.21046      4.6    79.29337       19.54222 91.66769       20.00228 23.31617 3.074761 25.15072 2.899557 -1.834549      4.226297 0.04 
1 1 1 24  10 4  o 10.88063 3.499243  16.89424       12.07305 14.77653      -163.0 33.83208       16.28106 -3.797667      17.99508 14.93248 3.870834 8.650653 3.814970 6.281822       5.434828 0.01 
1 1 1 24  10 5  o 25.12707 2.176647  90.22883       15.13005 27.36289      -88.5  118.1865       20.98104 59.93791       21.83898 28.63860 2.652322 19.85249 4.074042 8.786114       4.861341 0.04 
1 1 1 24  10 6  o 20.37567 2.338597  59.84455       13.07204 38.52020      61.0   70.92576       17.71010 46.58166       19.37521 22.01773 2.953389 17.43908 4.053791 4.578651       5.015549 0.04 
1 1 1 24  10 7  o 25.66396 2.003619  93.95837       14.25267 26.78822      129.8  91.53959       19.19625 96.92981       21.27654 25.08958 2.785378 25.74139 3.015502 -0.6518078     4.105068 0.04 
1 1 1 24  10 8  o 23.19743 2.236844  77.37274       14.31771 31.41374      -79.3  95.77246       21.24390 62.05898       19.38071 25.54835 3.035456 20.31034 3.544253 5.238016       4.666447 0.04 
1 1 1 24  10 9  o 11.49243 3.439416  19.70870       11.90111 13.47196      -19.2  12.74547       17.50360 25.69539       16.22989 10.73314 4.134365 13.05267 4.039065 -2.319527      5.779881 0.01 
1 1 1 24  10 10 o 14.43601 3.722484  32.05963       15.11064 6.345738      -62.1  37.06767       18.27003 21.21699       26.88272 15.42617 4.149190 13.22408 5.115723 2.202093       6.586836 0.00 
1 1 1 24  10 11 o 23.52364 2.755527  80.99644       17.76723 18.27226      94.9   109.4270       22.77976 36.83850       28.38972 27.25933 3.042881 15.51370 5.373615 11.74562       6.175343 0.02 
1 1 1 24  10 13 o 7.259159 3.356507  -11.30172      16.01765 26.51600      -6.0   -11.30172      16.01765 0.000000       0.000000 7.259159 3.356507 ?        ?        ?              ?        0.01 
1 1 1 24  11 0  o 44.70095 1.579556  281.4373       19.69607 25.69968      94.2   277.3411       28.49000 285.1873       27.25962 44.16678 2.316900 44.83243 2.182850 -0.6656494     3.183216 0.07 
1 1 1 24  11 1  o 36.05580 2.088631  184.5182       20.95003 28.55206      -53.4  201.9984       25.18904 145.2915       37.73372 37.63469 2.408227 31.09226 4.472268 6.542429       5.079443 0.06 
1 1 1 24  11 2  o 25.02203 2.704334  90.41566       18.60570 7.201042      139.2  109.4461       51.57371 87.56833       19.94909 25.62255 7.004992 24.53871 2.970159 1.083839       7.608664 0.01 
1 1 1 24  11 3  o 17.73955 2.659720  45.91431       12.77639 7.932616      -140.8 61.01694       17.47164 28.55577       18.73114 20.34170 3.178130 13.85342 4.347348 6.488278       5.385160 0.01 
1 1 1 24  11 4  o 22.00880 2.330942  69.66551       14.11545 22.27723      -23.9  57.04039       18.73405 86.24557       21.46875 19.51127 3.568094 24.21324 3.255981 -4.701969      4.830394 0.03 
1 1 1 24  11 5  o 26.17816 1.984267  97.63618       14.40468 19.12587      163.5  102.0116       19.34786 92.19474       21.57645 26.56661 2.641633 25.06626 3.150326 1.500349       4.111299 0.03 
1 1 1 24  11 6  o 19.50988 2.403669  55.12419       12.82539 22.99123      59.0   38.73583       16.71296 78.59958       20.00285 15.91052 3.810127 23.07812 3.187284 -7.167603      4.967479 0.02 
1 1 1 24  11 7  o 21.38781 2.506153  66.38279       14.69192 9.062249      154.2  83.11102       20.53766 48.84964       21.02597 23.71561 3.179644 17.70745 4.294669 6.008160       5.343624 0.01 
1 1 1 24  11 8  o 25.35165 2.132455  92.19274       14.96429 24.37835      -105.6 106.6579       22.45410 80.63484       20.07123 26.93855 3.036220 23.33268 3.160075 3.605871       4.382317 0.03 
1 1 1 24  11 9  o 12.84215 3.306467  25.07568       11.93422 29.79127      105.2  23.43226       17.49743 26.50522       16.31918 12.63488 4.221194 13.20069 4.043978 -0.5658064     5.845703 0.02 
1 1 1 24  11 10 o 31.46745 2.305112  142.5629       20.12522 24.21041      -48.4  179.1508       26.70320 94.45475       30.61985 35.08363 2.746123 24.45927 4.650657 10.62436       5.400907 0.04 
1 1 1 24  11 11 o 8.408597 3.935674  -18.87949      23.09933 5.183093      -142.6 0.000000       0.000000 -18.87949      23.09933 ?        ?        8.408597 3.935674 ?              ?        0.00 
1 1 1 24  11 12 o 12.19475 4.309020  21.00692       18.31106 2.066531      103.2  21.00692       18.31106 0.000000       0.000000 12.19475 4.309020 ?        ?        ?              ?        0.00 
1 1 1 24  12 0  o 46.77835 1.583754  308.4590       20.66887 22.40645      -157.7 318.1779       30.32539 300.0275       28.24569 47.27550 2.302862 45.93939 2.207133 1.336105       3.189767 0.07 
1 1 1 24  12 1  o 36.69298 2.181263  191.7053       22.26063 14.37927      -103.2 224.7740       57.20333 185.8037       24.16549 37.92726 5.563659 36.04555 2.413475 1.881710       6.064583 0.04 
1 1 1 24  12 2  o 9.831498 3.640714  11.48418       13.26917 3.476072      89.8   10.24029       14.97559 16.02828       28.62304 9.916378 3.823007 12.96654 5.196774 -3.050160      6.451499 0.00 
1 1 1 24  12 3  o 46.52464 1.622403  305.6627       21.05656 15.24061      -33.3  323.4457       30.20455 288.8488       29.36995 47.61499 2.277080 44.96165 2.346147 2.653332       3.269480 0.05 
1 1 1 24  12 4  o 31.30540 1.822701  139.0860       15.87314 15.65325      -9.4   163.4314       22.41579 114.6001       22.48038 33.75920 2.392065 28.05779 2.909939 5.701403       3.766924 0.03 
1 1 1 24  12 5  o 24.94759 2.032222  88.93240       14.04221 14.96851      110.4  97.18538       19.22473 79.49336       20.55979 25.87411 2.699042 23.16831 3.266813 2.705803       4.237557 0.02 
1 1 1 24  12 6  o 17.52108 2.812629  45.32275       13.30265 13.95690      -111.1 60.25037       16.19049 14.30762       23.33734 20.20553 2.955395 11.87938 4.715124 8.326153       5.564778 0.01 
1 1 1 24  12 7  o 21.64310 2.347760  67.79752       13.96947 16.74865      84.1   83.77942       19.96438 52.46645       19.55365 23.81270 3.072319 18.44605 3.915391 5.366653       4.976890 0.02 
1 1 1 24  12 8  o 8.230412 3.308898  5.350159       11.64228 16.74890      -160.5 35.40621       17.41154 -18.95424      15.65718 15.07830 4.048304 6.503590 3.101689 8.574714       5.099925 0.01 
1 1 1 24  12 9  o 10.89342 3.434807  17.52219       11.67939 16.64987      -121.6 24.23435       17.51215 12.14482       15.67450 12.75162 4.221922 10.27305 3.923681 2.478566       5.763671 0.01 
1 1 1 24  12 10 o 16.03967 5.228683  41.11627       26.90139 7.706004      -8.2   0.000000       0.000000 41.11627       26.90139 ?        ?        16.03967 5.228683 ?              ?        0.01 
1 1 1 24  12 11 o 11.99774 3.891828  21.47882       14.91375 10.24780      18.5   19.05710       18.02431 26.73608       26.55686 11.79617 4.262910 13.82068 5.144382 -2.024506      6.681098 0.01 
1 1 1 24  12 12 o 16.09421 4.047854  40.69613       18.18149 27.42654      -169.7 40.69613       18.18149 0.000000       0.000000 16.09421 4.047854 ?        ?        ?              ?        0.02 
1 1 1 24  13 0  o 37.99381 2.113320  205.5372       22.34469 14.52976      -62.8  188.8522       57.96622 208.4491       24.21619 34.02069 6.331415 38.20438 2.279084 -4.183689      6.729118 0.04 
1 1 1 24  13 1  o 10.84296 3.404356  17.10544       11.48499 30.83734      -156.8 10.88107       16.02686 23.67601       16.46653 10.20424 3.949307 12.69036 4.087142 -2.486116      5.683464 0.02 
1 1 1 24  13 2  o 22.01299 2.226961  69.67278       13.50809 20.94097      -34.6  101.4387       19.71026 41.53901       18.54922 26.44229 2.706104 16.40956 4.066688 10.03273       4.884767 0.03 
1 1 1 24  13 3  o 20.46181 2.367492  60.54691       13.28513 10.54577      64.6   74.74339       18.38634 45.03836       19.21722 22.55273 2.991724 17.07381 4.083635 5.478922       5.062261 0.01 
1 1 1 24  13 4  o 21.43839 2.519636  66.74837       14.80401 13.72132      -168.7 50.35496       17.10207 115.7481       29.56725 18.26079 3.479105 27.67417 3.934823 -9.413374      5.252333 0.02 
1 1 1 24  13 5  o 28.12143 2.085342  113.2055       16.26762 21.09854      126.9  115.5760       20.33144 108.9877       27.12001 28.22735 2.607483 26.91153 3.705189 1.315828       4.530716 0.04 
1 1 1 24  13 6  o 42.06903 2.384026  254.6088       27.90636 18.15219      -41.7  0.000000       0.000000 254.6088       27.90636 ?        ?        42.06903 2.384026 ?              ?        0.04 
1 1 1 24  13 7  o 43.88894 1.732030  273.4847       21.19668 7.777500      -56.9  331.1454       33.64120 235.5220       27.29668 47.87861 2.523804 40.40828 2.429061 7.470333       3.502845 0.02 
1 1 1 24  13 8  o 14.39471 3.207010  31.54200       12.56739 16.06644      84.0   54.98084       18.59962 11.85165       17.04758 18.93909 3.647383 10.43926 4.063991 8.499831       5.460716 0.01 
1 1 1 24  13 9  o 11.49610 3.787220  19.46555       14.09730 17.66406      0.5    32.78989       17.34062 -6.504507      24.20908 14.45835 4.103097 9.615779 4.320385 4.842572       5.958283 0.01 
1 1 1 24  13 10 o 9.676108 3.685946  10.79782       13.80929 13.92793      -130.8 19.55553       16.61615 -8.757976      24.82979 11.72775 4.107965 9.539092 4.322255 2.188654       5.962991 0.01 
1 1 1 24  13 11 o 9.389665 3.701897  8.766139       14.29618 5.614839      106.7  -1.454634      16.78024 35.82635       27.30373 8.474637 3.712360 15.13527 5.268292 -6.660631      6.444884 0.00 
1 1 1 24  14 0  o 21.95763 2.236965  69.43533       13.53176 30.28285      137.5  64.92989       19.65185 73.49754       18.66023 20.78398 3.509074 22.31303 3.074954 -1.529053      4.665720 0.05 
1 1 1 24  14 1  o 22.04901 2.366053  70.27664       14.34780 13.24229      34.0   86.10928       22.64227 59.65357       18.54678 24.00474 3.477220 19.91551 3.458650 4.089222       4.904418 0.02 
1 1 1 24  14 2  o 18.90425 2.473133  52.04565       12.74932 14.38611      12.8   49.75318       17.57908 54.58957       18.51805 18.08911 3.604920 18.95983 3.627953 -0.8707256     5.114439 0.02 
1 1 1 24  14 3  o 6.231137 2.794835  -4.026815      10.08266 10.32033      -122.7 11.28299       13.19069 -25.54354      15.63763 9.714500 3.623704 6.036691 2.933397 3.677809       4.662193 0.00 
1 1 1 24  14 4  o 18.72911 2.621309  51.47759       13.34149 15.21259      -110.0 50.79441       16.16460 52.93744       23.62923 18.36983 3.269404 18.22034 4.632284 0.1494846      5.669837 0.02 
1 1 1 24  14 5  o 7.875018 3.311248  2.257547       12.36177 3.502384      -110.2 10.06765       13.99988 -25.38018      26.33584 9.600570 3.697651 8.667823 4.101577 0.9327469      5.522278 0.00 
1 1 1 24  14 6  o 21.37173 2.274132  66.20557       13.37067 13.26274      15.3   55.15271       18.29336 78.88247       19.59128 18.98512 3.580065 23.00303 3.129441 -4.017912      4.755025 0.02 
1 1 1 24  14 7  f 7.973639 3.511382  -2.364914      15.19402 29.17790      0.5    0.000000       0.000000 -2.364914      15.19402 ?        ?        7.973639 3.511382 ?              ?        0.01 
1 1 1 24  14 8  o 17.40091 2.766297  45.04173       12.99909 24.80257      158.3  68.86450       19.08452 24.42390       17.75442 21.35547 3.305290 12.73248 4.252047 8.622999       5.385614 0.02 
1 1 1 24  14 9  o 37.33630 2.195911  200.6754       22.80526 22.70071      117.4  243.1074       29.63377 139.0467       35.71345 40.86319 2.609268 29.72223 4.436321 11.14095       5.146769 0.05 
1 1 1 24  14 10 o 23.08208 2.748778  78.62865       17.37875 16.72339      -59.9  85.13531       21.45942 66.22909       29.62386 23.75063 3.324905 19.86438 5.256734 3.886248       6.219988 0.02 
1 1 1 24  14 11 o 21.63611 2.880333  69.52692       16.97923 10.91528      100.7  82.36622       21.01315 45.37495       28.82020 23.36827 3.311121 16.57208 5.412585 6.796192       6.345045 0.01 
1 1 1 24  15 0  o 7.027156 3.026004  -0.1798538     10.76086 14.47141      -177.8 -3.513744      15.81682 2.693072       14.68270 8.031040 3.557527 8.554008 3.603429 -0.5229673     5.063664 0.01 
1 1 1 24  15 1  o 30.54530 1.780973  132.7497       15.13299 6.652991      -48.7  142.2864       22.67899 125.0955       20.31774 31.30568 2.616841 29.39120 2.497914 1.914478       3.617656 0.02 
1 1 1 24  15 2  o 20.01235 2.348731  58.18245       12.88270 13.05888      178.0  62.90618       18.78653 53.98943       17.69977 20.41292 3.414558 18.84874 3.489530 1.564178       4.882215 0.02 
1 1 1 24  15 3  o 20.12821 2.271262  58.77105       12.54992 5.319599      60.0   56.58168       17.21132 61.25668       18.33883 19.36347 3.299608 20.12947 3.380546 -0.7659969     4.723928 0.01 
1 1 1 24  15 4  o 16.08568 2.719836  38.47762       11.78815 12.04479      -64.9  33.82780       15.87151 44.19850       17.60483 14.72426 3.824344 16.84511 3.827888 -2.120850      5.410946 0.01 
1 1 1 24  15 5  o 19.86267 2.180126  57.19841       11.89985 22.69735      63.2   58.28510       16.26918 55.94815       17.45073 19.72416 3.050635 19.17546 3.380796 0.5487022      4.553697 0.03 
1 1 1 24  15 6  o 14.25351 4.070890  31.98923       17.01545 4.278814      -53.0  0.000000       0.000000 31.98923       17.01545 ?        ?        14.25351 4.070890 ?              ?        0.00 
1 1 1 24  15 7  o 9.008941 3.568909  7.823647       13.34588 21.30587      -135.0 10.98853       15.90076 0.2795830      24.54945 10.03868 3.920081 10.26187 4.492896 -0.2231903     5.962646 0.01 
1 1 1 24  15 8  o 16.78515 3.208880  42.94684       14.50005 21.80483      110.6  41.95655       17.20471 45.37495       26.94008 16.33218 3.836153 16.53340 5.217113 -0.2012196     6.475673 0.02 
1 1 1 24  15 9  o 26.64090 2.440738  103.5097       17.96524 23.71336      -50.0  126.6144       22.71655 64.93048       29.35409 29.29258 2.810135 19.60040 5.253750 9.692184       5.958083 0.03 
1 1 1 24  15 10 o 33.13778 2.212671  158.6458       20.36834 7.514631      125.7  170.4234       25.51580 137.9582       33.81714 34.07975 2.701894 29.66562 4.197206 4.414131       4.991671 0.01 
1 1 1 24  16 0  o 28.76738 1.752549  117.9282       14.01896 13.18338      -6.6   127.2556       21.03880 110.4794       18.80099 29.56038 2.573029 27.57551 2.466329 1.984873       3.564163 0.03 
1 1 1 24  16 1  o 24.14345 2.184169  84.16970       14.57397 1.952303      21.2   104.1318       18.47227 51.25689       23.71918 26.74535 2.501079 17.78483 4.702515 8.960520       5.326260 0.00 
1 1 1 24  16 2  o 15.18643 2.672944  34.38272       10.92713 15.77112      -152.5 37.34377       15.02621 31.05935       15.91901 15.53205 3.541511 14.07761 3.908832 1.454439       5.274587 0.02 
1 1 1 24  16 3  o 8.488528 3.161215  8.631972       10.03051 1.660807      -58.5  0.3353685      13.42866 19.10307       15.08616 7.836279 3.377443 11.45801 3.919207 -3.621731      5.173713 0.00 
1 1 1 24  16 4  o 15.76766 2.776228  37.26741       11.78368 19.38661      140.0  26.73608       16.61331 47.92991       16.71644 13.10388 4.091588 17.61551 3.519752 -4.511631      5.397198 0.02 
1 1 1 24  16 5  o 28.54773 2.598740  119.3973       20.50045 25.95297      -91.3  0.000000       0.000000 119.3973       20.50045 ?        ?        28.54773 2.598740 ?              ?        0.05 
1 1 1 24  16 6  o 26.44568 1.937220  100.5068       14.21415 17.44411      -132.4 119.9113       21.39508 85.17467       19.01793 28.53006 2.716871 23.91696 2.905613 4.613102       3.977936 0.03 
1 1 1 24  16 7  o 10.01224 3.265600  14.71471       10.49269 7.411744      -85.9  18.27984       14.35534 10.62520       15.37487 11.17484 3.823079 9.848273 3.852095 1.326568       5.427207 0.00 
1 1 1 24  16 8  o 14.52217 3.634317  33.12641       14.70905 19.07534      64.4   38.57634       18.01029 22.21004       25.48966 15.51241 4.095849 12.89219 4.983008 2.620214       6.450298 0.02 
1 1 1 24  16 9  o 15.46206 3.536663  37.38163       14.94562 12.27756      -24.1  34.39406       17.15564 46.78814       30.44122 14.65918 4.053062 16.57977 5.568155 -1.920596      6.887064 0.01 
1 1 1 24  16 10 o 29.71282 2.342228  128.3845       19.28679 13.78097      -167.6 140.1925       24.20734 107.8610       31.91426 30.77489 2.847687 25.84566 4.587658 4.929234       5.399623 0.02 
1 1 1 24  17 0  o 6.595031 2.929267  -2.829831      10.79529 4.924076      30.5   8.621245       13.46076 -23.47046      18.07206 9.157915 3.597713 6.790286 3.263331 2.367629       4.857249 0.00 
1 1 1 24  17 1  o 9.040207 3.164764  11.14765       9.860987 4.241460      125.4  5.731070       13.37681 17.59444       14.59359 8.631877 3.518920 11.06261 3.851533 -2.430737      5.217001 0.00 
1 1 1 24  17 2  o 37.86757 1.568198  203.8227       16.55535 25.10994      148.6  224.0517       23.87589 185.0903       22.97565 39.39578 2.177670 35.72105 2.314607 3.674732       3.177995 0.08 
1 1 1 24  17 3  o 23.45720 1.924385  79.23691       12.50107 29.35149      -33.8  78.06129       17.04055 80.60691       18.39547 22.95218 2.709517 23.23590 2.896321 -0.2837143     3.966126 0.05 
1 1 1 24  17 4  o 22.89417 1.953971  75.57961       12.37903 14.97677      161.7  81.52750       17.30131 69.34078       17.71938 23.47040 2.686811 21.45684 3.040866 2.013554       4.057810 0.02 
1 1 1 24  17 5  o 14.79860 2.864660  33.23476       11.41605 19.19837      -111.0 40.00863       16.44463 26.93343       15.86067 15.89076 3.762545 13.05991 3.984051 2.830859       5.479910 0.02 
1 1 1 24  17 6  o 18.11953 2.560950  48.74660       12.60360 21.40327      2.4    80.13185       18.34777 20.70471       17.34300 23.13662 2.902069 11.85782 4.193239 11.27880       5.099535 0.03 
1 1 1 24  17 7  o 14.77354 3.351806  33.98046       13.51619 18.40264      116.7  24.48261       16.11142 56.54681       24.83430 12.53337 4.043392 18.37086 4.789957 -5.837481      6.268389 0.02 
1 1 1 24  17 8  o 19.93895 3.337945  61.13014       17.93813 24.86876      5.5    61.13014       17.93813 0.000000       0.000000 19.93895 3.337945 ?        ?        ?              ?        0.03 
1 1 1 24  17 9  o 16.14647 3.414505  40.57158       14.92132 24.49338      -132.2 69.39922       17.59522 -33.24823      28.15637 21.45236 3.019092 8.429123 4.056664 13.02323       5.056820 0.03 
1 1 1 24  18 0  o 11.61498 3.095899  20.84163       10.22850 19.65747      37.6   34.47808       15.02975 9.077277       13.95999 14.74773 3.663976 9.278856 3.658141 5.468875       5.177520 0.02 
1 1 1 24  18 1  o 7.288759 3.120168  0.9741631      11.31504 15.08004      -168.4 -7.193209      14.16037 15.39998       18.81930 7.047856 3.220763 11.06972 4.280829 -4.021859      5.357127 0.01 
1 1 1 24  18 2  o 20.69652 2.619292  63.66626       14.80714 24.34266      9.7    124.3992       33.26385 48.65804       16.53580 27.70182 4.448414 17.65656 3.475824 10.04526       5.645329 0.04 
1 1 1 24  18 3  f 15.79775 2.427209  37.08320       10.37087 14.76222      -145.8 55.78471       14.27895 16.20327       15.08768 19.30953 2.722201 10.75686 3.898430 8.552671       4.754801 0.02 
1 1 1 24  18 4  o 17.75056 2.504364  46.83967       12.07526 6.793259      153.8  62.65791       17.21185 31.50765       16.94525 20.25836 3.142732 13.95642 4.085708 6.301941       5.154588 0.01 
1 1 1 24  18 5  o 16.76832 2.620157  42.12625       11.87378 17.30460      113.0  54.96174       17.53407 31.25478       16.13692 18.77321 3.470792 13.92376 3.960380 4.849442       5.266023 0.02 
1 1 1 24  18 6  o 13.36120 3.087402  27.66070       11.29378 26.72392      87.2   34.14579       15.75782 20.81097       16.19477 14.58572 3.821647 11.73782 4.058931 2.847909       5.574935 0.02 
1 1 1 24  18 7  f 18.14210 3.631026  51.94439       17.76184 18.90838      -101.2 51.94439       17.76184 0.000000       0.000000 18.14210 3.631026 ?        ?        ?              ?        0.02 
1 1 1 24  18 8  o 12.82915 3.591504  26.03072       13.37991 8.767619      -62.8  38.34718       15.60378 -8.177421      26.00469 15.53482 3.656319 9.609881 4.381249 5.924939       5.706489 0.01 
1 1 1 24  19 0  o 21.79158 1.964106  68.94273       11.82996 7.363243      65.1   69.60737       17.42854 68.37489       16.10941 21.38274 2.999727 21.31589 2.770473 0.6685448E-01  4.083367 0.02 
1 1 1 24  19 1  o 24.46318 2.247369  87.68029       15.18874 19.13048      -136.8 84.21865       32.92225 88.61631       17.11953 21.69956 5.440979 24.43750 2.544631 -2.737942      6.006613 0.04 
1 1 1 24  19 2  o 13.78853 3.106929  29.61877       11.68125 35.43362      37.8   29.77165       14.31580 29.31420       20.20643 13.61816 3.677153 13.42683 4.536633 0.1913357      5.839734 0.04 
1 1 1 24  19 3  o 9.831913 3.145508  14.57918       9.764713 33.32734      -142.7 16.81786       13.21934 11.89085       14.48623 10.62977 3.667549 9.795982 3.764332 0.8337908      5.255579 0.03 
1 1 1 24  19 4  o 14.21747 2.916790  31.13627       11.19724 6.328334      106.4  34.05031       15.62193 28.05742       16.05765 14.49933 3.808093 13.15873 4.007627 1.340594       5.528349 0.01 
1 1 1 24  19 5  o 9.585018 3.286241  13.32384       10.60821 26.74755      59.3   10.33922       14.69217 16.57443       15.33288 9.559696 3.757732 10.78233 3.926722 -1.222636      5.435043 0.02 
1 1 1 24  19 6  o 7.909823 3.437462  0.3838537      14.14292 34.78052      -105.3 0.3838537      14.14292 0.000000       0.000000 7.909823 3.437462 ?        ?        ?              ?        0.02 
1 1 1 24  19 7  o 9.328046 3.521830  10.96952       12.53970 1.460985      8.0    2.801559       14.53850 34.69961       24.78063 8.347339 3.553981 14.40792 5.018737 -6.060586      6.149675 0.00 
1 1 1 24  20 0  o 5.624042 2.563740  -4.587970      8.900823 12.99699      -89.0  5.744706       12.60146 -14.87553      12.57392 8.314842 3.405585 5.777295 2.761952 2.537547       4.384790 0.01 
1 1 1 24  20 1  o 7.705116 3.013312  6.313197       9.406886 6.236158      111.6  4.214578       13.24611 8.448483       13.36133 8.205517 3.437468 8.932487 3.560447 -0.7269697     4.949037 0.00 
1 1 1 24  20 2  o 21.60464 1.989328  68.09708       11.87309 7.700881      -91.8  54.16204       16.32325 83.75256       17.30159 18.59767 3.260298 23.59730 2.671216 -4.999630      4.214848 0.02 
1 1 1 24  20 3  o 20.98114 2.267606  65.01447       13.08157 11.02781      137.9  81.25858       19.60051 51.96689       17.56646 22.95329 3.138525 18.00492 3.617736 4.948368       4.789400 0.02 
1 1 1 24  20 4  o 8.160304 3.310239  5.876486       11.76826 15.80495      47.8   14.91873       13.55680 -21.77081      23.70529 10.20525 3.695804 8.060032 3.836257 2.145218       5.326897 0.01 
1 1 1 24  20 5  o 10.08062 3.364917  15.35875       11.11904 11.88438      -8.0   11.34183       15.09859 20.11869       16.43576 9.733241 3.814313 11.46971 4.079523 -1.736465      5.584935 0.01 
1 1 1 24  20 6  o 6.940790 3.074821  -1.995887      11.81809 16.06034      -100.1 8.209887       13.89111 -28.74129      22.48736 9.011280 3.617301 7.394649 3.575253 1.616631       5.085990 0.01 
1 1 1 24  21 0  o 6.375041 2.774825  -0.2018652     9.246122 6.010051      59.0   6.494881       12.67600 -7.816019      13.51641 8.391542 3.423783 6.680636 3.086998 1.710907       4.609972 0.00 
1 1 1 24  21 1  o 6.527062 2.854172  -0.5309800     9.880198 14.54843      121.9  -13.05103      13.56619 13.61091       14.41812 6.202891 2.937728 9.960024 3.772806 -3.757133      4.781664 0.01 
1 1 1 24  21 2  o 10.18560 3.240707  16.14254       10.37605 21.11490      -69.7  0.8658900      13.30791 39.82870       16.57078 7.684183 3.336965 15.48471 3.847322 -7.800529      5.092860 0.02 
1 1 1 24  21 3  o 15.97450 3.265112  40.57072       14.08008 12.34526      144.5  56.54681       18.04264 15.68835       22.51702 18.72186 3.579800 11.22544 4.569520 7.496415       5.804780 0.02 
1 1 1 24  21 4  o 17.05838 2.758346  44.58924       12.69766 19.88613      43.2   54.78987       18.37385 35.26410       17.56768 18.34471 3.712502 14.42637 4.141590 3.918336       5.561964 0.03 
1 1 1 24  21 5  o 10.73110 3.585379  17.87209       12.62329 19.02242      -66.7  28.51212       15.03887 -7.501380      23.22383 13.15304 3.848613 8.957458 4.105154 4.195585       5.627087 0.02 
1 1 1 24  22 0  o 7.700710 3.326709  1.828609       13.08739 12.27703      -99.5  -30.30726      26.02819 12.70251       15.14055 7.856516 3.809955 9.794307 3.825059 -1.937790      5.398780 0.01 
1 1 1 24  22 1  o 10.77294 3.153164  18.59008       10.09350 9.706562      88.0   23.91996       13.53334 11.90884       15.15215 12.01104 3.683253 9.669251 3.811423 2.341793       5.300311 0.01 
1 1 1 24  22 2  o 8.996934 3.524401  9.924924       12.88644 8.161492      -126.1 1.978470       15.38246 28.62670       23.59829 8.243392 3.583654 12.92717 4.841836 -4.683782      6.023783 0.01 
1 1 1 24  22 3  o 7.837679 3.184228  5.615967       10.90872 8.094734      86.5   24.71177       15.15019 -14.94355      15.72010 12.18944 3.919872 6.615784 3.141735 5.573661       5.023533 0.01 
1 1 1 24  23 0  f 8.310946 3.203911  8.813913       10.51765 3.540308      -138.6 11.27830       13.48664 4.988770       16.80249 9.232129 3.608766 8.797538 3.784712 0.4345913      5.229458 0.00 
1 1 1 24  23 1  o 6.876734 2.928091  2.022014       9.870062 12.05368      46.6   14.52560       12.78266 -16.43977      15.53248 9.817162 3.583784 6.395457 3.060787 3.421705       4.712953 0.01 
1 1 1 24  23 2  o 8.631522 3.311543  9.627283       11.19856 13.61665      -127.4 27.09893       15.81202 -7.955898      15.86241 12.57299 4.000557 7.213634 3.337126 5.359357       5.209690 0.01 
1 1 1 24  24 0  o 4.747618 2.325882  -17.94765      10.42052 5.404865      139.1  -15.11553      12.41178 -24.71177      19.18160 5.593650 2.692383 6.668375 3.242292 -1.074726      4.214426 0.00 
1 1 1 25  0  0  o 7.873072 4.406734  12.01621       14.54167 44.23621      180.0  12.01621       14.54167 12.01621       14.54167 7.873072 4.406734 7.873072 4.406734 0.000000       0.000000 0.02 
1 1 1 25  0  1  o 31.46983 2.470359  141.8125       21.40370 29.11920      0.0    141.8125       21.40370 141.8125       21.40370 31.46983 2.470359 31.46983 2.470359 0.000000       0.000000 0.05 
1 1 1 25  0  2  o 41.11139 2.662030  241.0067       30.27838 20.76521      0.0    241.0067       30.27838 241.0067       30.27838 41.11139 2.662030 41.11139 2.662030 0.000000       0.000000 0.04 
1 1 1 25  0  3  o 55.40769 2.182763  433.4513       33.67060 34.34714      0.0    433.4513       33.67060 433.4513       33.67060 55.40769 2.182763 55.40769 2.182763 0.000000       0.000000 0.10 
1 1 1 25  0  4  o 35.74786 2.400608  182.3134       23.72433 21.39356      180.0  182.3134       23.72433 182.3134       23.72433 35.74786 2.400608 35.74786 2.400608 0.000000       0.000000 0.04 
1 1 1 25  0  5  o 18.67175 3.823769  55.21289       17.63338 7.198676      0.0    55.21289       17.63338 55.21289       17.63338 18.67175 3.823769 18.67175 3.823769 0.000000       0.000000 0.01 
1 1 1 25  0  6  o 10.42684 4.799417  22.77968       15.33409 3.946505      0.0    22.77968       15.33409 22.77968       15.33409 10.42684 4.799417 10.42684 4.799417 0.000000       0.000000 0.00 
1 1 1 25  0  7  o 8.081216 4.488788  13.08414       14.95030 13.24044      180.0  13.08414       14.95030 13.08414       14.95030 8.081216 4.488788 8.081216 4.488788 0.000000       0.000000 0.00 
1 1 1 25  0  8  o 11.83431 4.987549  28.55031       16.61989 17.50179      180.0  28.55031       16.61989 28.55031       16.61989 11.83431 4.987549 11.83431 4.987549 0.000000       0.000000 0.01 
1 1 1 25  0  9  o 8.718053 4.754220  15.77429       16.43573 1.052597      180.0  15.77429       16.43573 15.77429       16.43573 8.718053 4.754220 8.718053 4.754220 0.000000       0.000000 0.00 
1 1 1 25  0  10 o 8.043310 4.737177  11.39148       18.11400 6.434883      180.0  11.39148       18.11400 11.39148       18.11400 8.043310 4.737177 8.043310 4.737177 0.000000       0.000000 0.00 
1 1 1 25  1  0  o 15.28901 2.673787  34.07526       11.00566 19.78273      4.0    34.08586       15.34173 34.06402       15.79696 15.11178 3.670598 15.09910 3.759257 0.1268005E-01  5.254075 0.02 
1 1 1 25  1  1  o 87.48674 1.755509  1076.689       42.90976 9.985162      -57.7  1089.206       54.79308 1056.839       69.00162 87.77699 2.236083 86.13218 2.871379 1.644814       3.639353 0.05 
1 1 1 25  1  2  o 75.96261 1.533918  810.6063       32.55463 10.64517      -110.8 821.8457       46.52079 799.8206       45.57226 76.23820 2.186313 75.21524 2.170893 1.022964       3.081030 0.04 
1 1 1 25  1  3  o 18.55571 2.343470  49.51414       11.87874 20.70590      85.6   43.65543       16.49283 55.82913       17.12304 17.10451 3.566900 19.48530 3.260401 -2.380796      4.832493 0.02 
1 1 1 25  1  4  o 36.46182 1.789634  187.8107       18.17542 11.07154      -157.5 185.6630       26.98111 189.5949       24.59249 35.99759 2.702451 36.46602 2.427635 -0.4684296     3.632720 0.02 
1 1 1 25  1  5  o 36.08945 2.162354  185.0842       21.70310 40.58447      33.9   197.4650       49.60462 182.1531       24.13579 35.98595 5.074465 35.72130 2.432895 0.2646561      5.627537 0.07 
1 1 1 25  1  6  o 40.67750 1.606174  233.3593       18.21810 48.47085      -145.5 235.1634       25.59796 231.5076       25.93388 40.64628 2.263037 40.31170 2.312339 0.3345795      3.235467 0.10 
1 1 1 25  1  7  o 35.12609 1.656318  174.3262       16.20912 7.070226      70.2   157.8544       22.64228 191.6415       23.21476 33.19424 2.458902 36.65305 2.278220 -3.458809      3.352087 0.01 
1 1 1 25  1  8  o 36.53002 2.317372  190.7255       23.52946 14.54536      -16.2  193.2637       27.64815 184.0588       44.80833 36.61789 2.721943 34.67967 4.749214 1.938221       5.473939 0.02 
1 1 1 25  1  9  f 34.14821 1.992455  165.9026       18.92677 8.865904      -3.3   170.2133       26.77982 161.6005       26.75319 34.28411 2.820713 33.36721 2.898482 0.9169006      4.044456 0.01 
1 1 1 25  1  10 o 13.03439 3.482525  25.75199       12.92358 6.570325      22.5   -5.194438      17.78594 60.36625       18.81045 8.392758 3.741850 20.05784 3.482920 -11.66508      5.111964 0.00 
1 1 1 25  1  11 o 24.23201 3.606560  87.99989       23.67403 43.25390      -164.6 87.99989       23.67403 0.000000       0.000000 24.23201 3.606560 ?        ?        ?              ?        0.04 
1 1 1 25  2  0  o 21.99338 3.018331  70.11021       18.05813 25.23515      40.7   70.11021       18.05813 0.000000       0.000000 21.99338 3.018331 ?        ?        ?              ?        0.03 
1 1 1 25  2  1  o 38.69994 1.614553  210.8332       17.41880 28.62142      -169.4 217.1926       25.15052 204.9707       24.14787 39.12503 2.311108 38.01130 2.284357 1.113728       3.249540 0.06 
1 1 1 25  2  2  o 35.18564 1.685184  174.5271       16.51807 37.50193      -97.8  174.1949       23.33662 174.8606       23.38360 34.98974 2.401754 35.05678 2.401932 -0.6703949E-01 3.396719 0.07 
1 1 1 25  2  3  o 14.38477 2.882812  30.52710       11.18197 13.43191      66.8   44.74900       15.50207 15.10123       16.14491 17.38288 3.312866 11.07740 4.030081 6.305477       5.216957 0.01 
1 1 1 25  2  4  o 39.12560 2.131115  217.2067       23.20791 6.891800      104.6  228.5935       52.27062 214.4108       25.90084 38.90041 4.919229 38.79153 2.401603 0.1088829      5.474167 0.01 
1 1 1 25  2  5  o 23.48046 2.113043  78.64451       13.71387 22.73232      -40.5  63.82285       19.39557 93.46241       19.39311 20.75682 3.466675 25.43625 2.773764 -4.679422      4.439775 0.03 
1 1 1 25  2  6  f 16.77746 2.513815  40.93244       11.42099 24.91690      163.3  41.34133       15.49275 40.44575       16.90261 16.61050 3.451230 16.34597 3.776981 0.2645321      5.116305 0.02 
1 1 1 25  2  7  o 25.08403 1.937212  89.52667       13.47130 32.83052      -66.1  95.87328       19.20687 83.38161       18.89944 25.74636 2.710742 23.93743 2.883963 1.808929       3.957949 0.04 
1 1 1 25  2  8  o 27.31211 1.948452  106.1561       14.77046 32.22287      99.8   119.0710       22.71074 96.68866       19.44467 28.63655 2.877532 25.82706 2.736301 2.809490       3.970835 0.04 
1 1 1 25  2  9  o 26.77310 3.156909  105.2256       23.16061 3.826735      -7.5   105.2256       23.16061 0.000000       0.000000 26.77310 3.156909 ?        ?        ?              ?        0.00 
1 1 1 25  2  10 o 22.01061 2.519608  70.24090       15.21553 3.207668      -121.4 84.19955       21.83417 57.06243       21.21520 23.80509 3.377599 19.26204 4.069832 4.543045       5.288828 0.00 
1 1 1 25  2  11 o 12.02710 4.287627  19.65102       18.16527 15.63133      161.3  19.65102       18.16527 0.000000       0.000000 12.02710 4.287627 ?        ?        ?              ?        0.01 
1 1 1 25  3  0  o 34.33504 1.705975  166.1601       16.31393 20.52036      -176.3 186.0603       23.55482 147.8136       22.61655 36.20066 2.341468 32.20256 2.534173 3.998093       3.450291 0.04 
1 1 1 25  3  1  o 25.58018 2.449690  93.51215       17.29389 21.80680      -44.0  89.35845       19.11806 112.2151       40.56784 24.91574 2.794471 26.95245 5.571528 -2.036711      6.233056 0.03 
1 1 1 25  3  2  o 26.39664 1.902196  98.70683       13.93454 12.03778      114.7  115.1998       19.65715 82.04747       19.75604 28.39139 2.503752 23.78346 3.042731 4.607937       3.940429 0.02 
1 1 1 25  3  3  o 55.00938 1.931938  427.4573       29.64600 33.02830      -0.7   445.5377       64.32107 422.5804       33.40588 55.04167 4.214704 54.60680 2.194070 0.4348717      4.751597 0.10 
1 1 1 25  3  4  o 13.37746 3.068828  26.66102       11.22560 29.27518      168.3  14.08705       14.69009 44.30875       17.40335 10.63182 3.847611 17.15816 3.736481 -6.526336      5.363339 0.02 
1 1 1 25  3  5  o 16.31983 2.650507  38.90420       11.67098 18.53936      -71.5  29.85709       15.57590 50.48650       17.62364 14.07369 3.850455 18.37804 3.560924 -4.304350      5.244634 0.02 
1 1 1 25  3  6  o 47.84301 1.685135  323.0705       22.48979 18.44897      90.3   364.3746       35.46451 295.2875       29.08624 50.49801 2.521652 45.53677 2.293586 4.961246       3.408704 0.04 
1 1 1 25  3  7  o 31.77524 1.715169  142.8858       15.17029 15.91446      5.6    146.3658       21.18720 139.2247       21.73120 31.97003 2.389308 31.13334 2.519833 0.8366966      3.472513 0.02 
1 1 1 25  3  8  o 34.28306 1.984745  167.1217       18.92930 29.29068      115.4  217.5171       27.62074 122.4894       25.99344 38.91305 2.554688 28.87735 3.279811 10.03570       4.157353 0.05 
1 1 1 25  3  9  o 9.730874 3.520693  11.92653       12.29884 12.83123      -111.8 26.08678       18.00374 -0.4634891     16.84081 13.26110 4.273905 8.711281 3.768513 4.549817       5.698066 0.00 
1 1 1 25  3  10 o 19.03673 3.896230  55.43917       20.02412 15.09669      -74.4  55.43917       20.02412 0.000000       0.000000 19.03673 3.896230 ?        ?        ?              ?        0.01 
1 1 1 25  3  11 o 21.80501 3.669345  71.76727       21.56107 15.62418      52.6   71.76727       21.56107 0.000000       0.000000 21.80501 3.669345 ?        ?        ?              ?        0.01 
1 1 1 25  4  0  o 31.37273 1.758641  138.9147       15.35318 46.17996      -50.7  158.5613       22.44967 121.6517       21.04379 33.37745 2.423905 29.16741 2.609904 4.210045       3.561869 0.08 
1 1 1 25  4  1  o 26.61629 1.938798  100.3873       14.31866 20.78299      47.6   114.3759       21.07890 88.40207       19.51114 28.24006 2.704614 24.75111 2.874909 3.488951       3.947155 0.03 
1 1 1 25  4  2  o 28.47003 2.311325  115.5131       18.22684 35.99803      103.1  118.9359       20.45545 102.3228       40.15569 28.82606 2.566694 25.55254 5.762596 3.273516       6.308362 0.06 
1 1 1 25  4  3  o 38.93497 2.069589  214.8681       22.43219 38.18485      -120.1 216.5751       25.64414 209.3053       46.29246 39.00447 2.364325 37.43859 4.516853 1.565887       5.098235 0.08 
1 1 1 25  4  4  o 9.290651 3.228950  11.30428       10.25464 11.37823      -170.9 7.323636       14.06788 15.81756       14.97953 9.250294 3.664284 11.01212 3.896788 -1.761824      5.349013 0.01 
1 1 1 25  4  5  o 31.68004 1.784874  142.0229       15.73417 33.63867      -18.5  153.3143       21.76421 129.6605       22.77301 32.75522 2.394765 29.99962 2.747503 2.755596       3.644678 0.05 
1 1 1 25  4  6  o 53.58870 1.530494  404.6001       22.89131 17.34114      -70.4  411.0728       32.11456 397.9146       32.63818 53.79898 2.140845 52.89976 2.213206 0.8992157      3.079204 0.05 
1 1 1 25  4  7  o 11.68484 3.373605  20.32783       11.62540 61.36192      141.7  24.04338       15.01657 14.76977       18.36626 12.71120 3.876373 11.27417 4.260960 1.437033       5.760386 0.03 
1 1 1 25  4  8  o 20.27265 2.419066  59.46500       13.43149 35.30742      2.8    81.08672       20.82359 44.06059       17.57653 23.42088 3.271435 16.99312 3.797787 6.427753       5.012532 0.03 
1 1 1 25  4  9  o 18.57691 2.844666  50.78315       14.29508 28.67625      -127.4 53.96869       19.73346 47.26557       20.73641 18.79605 3.886169 17.44184 4.286354 1.354208       5.785770 0.02 
1 1 1 25  4  10 o 23.43220 3.476124  82.04157       22.06833 19.29537      88.1   82.04157       22.06833 0.000000       0.000000 23.43220 3.476124 ?        ?        ?              ?        0.02 
1 1 1 25  4  11 o 13.85504 4.375600  29.12323       18.94654 1.409034      -89.9  29.12323       18.94654 0.000000       0.000000 13.85504 4.375600 ?        ?        ?              ?        0.00 
1 1 1 25  5  0  o 51.35788 1.887396  372.1823       27.03595 15.48138      -140.2 456.4231       62.15444 352.5237       30.02526 55.94108 4.003233 49.90421 2.158575 6.036877       4.548111 0.05 
1 1 1 25  5  1  o 60.41876 1.520537  513.2838       25.64686 29.65682      159.2  542.2059       37.58300 488.0773       35.08591 61.88923 2.176919 58.72736 2.141951 3.161865       3.054003 0.10 
1 1 1 25  5  2  o 17.94377 2.454258  46.51857       11.98186 26.35205      52.8   37.88851       16.37688 56.45922       17.57647 15.86385 3.753868 19.56034 3.335767 -3.696495      5.021839 0.03 
1 1 1 25  5  3  o 11.77137 3.721091  19.99934       13.69939 41.55365      -103.7 17.81906       14.77325 33.38190       36.60074 11.40051 3.878805 16.06159 6.027022 -4.661076      7.167295 0.02 
1 1 1 25  5  4  f 27.68855 2.429272  109.8447       18.60240 33.15443      23.5   111.2988       20.83058 104.1179       41.33949 27.78641 2.717951 25.51620 5.914401 2.270205       6.509024 0.05 
1 1 1 25  5  5  o 47.98631 1.611672  324.7323       21.57686 26.05218      -151.2 333.5906       30.58439 315.9548       30.44466 48.41569 2.267310 47.09503 2.320947 1.320660       3.244609 0.06 
1 1 1 25  5  6  o 23.01635 2.242494  75.95085       14.23779 28.69587      120.0  77.71931       18.12856 73.10408       23.00072 23.10139 2.870490 22.03819 3.877048 1.063204       4.824024 0.03 
1 1 1 25  5  7  o 19.20260 2.463378  53.46196       12.91203 32.75469      -39.1  66.85930       18.77264 41.43333       17.78787 21.24542 3.267125 16.45151 3.924976 4.793911       5.106813 0.03 
1 1 1 25  5  8  o 21.06013 2.340019  64.02551       13.53647 3.214695      -142.9 67.47041       20.09391 61.16317       18.31625 21.22368 3.511378 20.24381 3.355890 0.9798679      4.857136 0.00 
1 1 1 25  5  9  o 25.49637 3.440573  96.63184       23.88376 5.511716      -90.2  0.000000       0.000000 96.63184       23.88376 ?        ?        25.49637 3.440573 ?              ?        0.01 
1 1 1 25  5  10 o 16.13940 4.175545  40.54336       18.97009 15.86543      101.5  40.54336       18.97009 0.000000       0.000000 16.13940 4.175545 ?        ?        ?              ?        0.01 
1 1 1 25  5  11 o 8.741294 3.718627  1.776040       15.89381 18.51053      -125.9 1.776040       15.89381 0.000000       0.000000 8.741294 3.718627 ?        ?        ?              ?        0.01 
1 1 1 25  6  0  o 41.48467 1.703470  242.6263       19.70190 43.36735      -167.7 260.4858       31.07608 230.6232       25.47632 42.72725 2.615754 40.30003 2.271866 2.427212       3.464613 0.10 
1 1 1 25  6  1  o 58.16360 1.523389  475.8873       24.73426 32.31095      11.9   503.4981       36.16726 451.6274       33.90162 59.61553 2.175074 56.46520 2.152906 3.150330       3.060384 0.10 
1 1 1 25  6  2  o 36.27184 1.683367  185.6837       17.01269 22.61137      -114.6 215.5412       24.67396 158.6252       23.48892 38.92537 2.278762 33.29547 2.544305 5.629898       3.415588 0.05 
1 1 1 25  6  3  o 43.03871 1.604013  261.1809       19.25384 9.755311      87.4   273.3239       27.26712 249.1055       27.19111 43.84073 2.233491 41.81310 2.336873 2.027630       3.232562 0.02 
1 1 1 25  6  4  o 40.06067 1.846410  227.1233       20.61045 15.01955      87.0   253.9359       26.92760 189.1960       32.02610 42.21991 2.291397 36.07743 3.210805 6.142479       3.944587 0.03 
1 1 1 25  6  5  o 36.64243 2.088173  190.9296       21.28922 41.77411      -130.6 177.7319       24.09235 237.9511       45.47557 35.22705 2.463416 39.95293 4.133613 -4.725876      4.811982 0.08 
1 1 1 25  6  6  o 38.57317 1.666849  210.3261       17.92117 25.79487      73.4   231.3509       25.65904 190.3019       25.04098 40.25216 2.291066 36.42760 2.475124 3.824562       3.372717 0.05 
1 1 1 25  6  7  o 47.81762 1.661800  323.1964       22.16751 26.34832      55.1   354.6350       35.04590 302.2292       28.62032 49.71413 2.531504 46.02178 2.232533 3.692348       3.375309 0.06 
1 1 1 25  6  8  o 14.49663 3.987384  32.29456       16.65256 40.04597      -74.6  0.000000       0.000000 32.29456       16.65256 ?        ?        14.49663 3.987384 ?              ?        0.03 
1 1 1 25  6  9  o 17.38835 3.005970  44.95941       14.07527 39.94232      91.6   52.63189       19.31197 36.26558       20.55722 18.53597 3.854862 15.27435 4.507854 3.261614       5.931333 0.03 
1 1 1 25  6  10 f 33.53822 2.883760  163.9877       26.75942 15.47548      -46.9  163.9877       26.75942 0.000000       0.000000 33.53822 2.883760 ?        ?        ?              ?        0.02 
1 1 1 25  6  11 f 23.27842 3.457494  81.20129       21.80467 29.09244      98.9   81.20129       21.80467 0.000000       0.000000 23.27842 3.457494 ?        ?        ?              ?        0.03 
1 1 1 25  7  0  o 28.35646 1.868897  113.8943       14.72381 43.29527      78.1   112.9550       21.23188 114.7645       20.43615 28.01731 2.747681 28.28093 2.616035 -0.2636166     3.793862 0.07 
1 1 1 25  7  1  o 49.96128 1.667136  351.9176       23.23843 14.69409      -138.4 403.1419       37.65022 320.3940       29.53569 53.16186 2.542242 47.49514 2.232049 5.666725       3.383052 0.05 
1 1 1 25  7  2  o 21.24818 2.228067  64.70724       13.03050 16.70366      -42.7  89.14852       18.59612 41.13074       18.26418 24.83925 2.724267 16.44124 4.012043 8.398010       4.849548 0.02 
1 1 1 25  7  3  o 26.23234 2.093566  98.10257       15.21662 21.79795      111.3  81.17342       19.13948 127.1874       25.08681 23.59786 2.968533 29.57168 3.081554 -5.973820      4.278803 0.03 
1 1 1 25  7  4  o 36.91843 1.683299  192.6113       17.31694 22.54882      -73.2  219.6018       24.91627 167.3926       24.08459 39.24152 2.282470 34.15660 2.542020 5.084919       3.416362 0.05 
1 1 1 25  7  5  o 7.980702 3.148602  5.525746       10.34851 20.26379      87.1   -1.203665      13.88477 13.93536       15.52166 7.852578 3.409319 10.68170 3.940838 -2.829120      5.210917 0.01 
1 1 1 25  7  6  o 22.01726 2.754937  70.66091       16.57681 11.77807      45.8   70.02018       18.68638 73.02769       35.91440 21.77543 3.163998 21.13194 5.872504 0.6434917      6.670621 0.01 
1 1 1 25  7  7  o 17.31431 5.545641  47.49474       30.34514 24.54041      -129.0 0.000000       0.000000 47.49474       30.34514 ?        ?        17.31431 5.545641 ?              ?        0.02 
1 1 1 25  7  8  o 37.37918 1.772704  198.2188       18.46025 30.64149      31.1   231.6490       29.38274 176.4180       23.72794 40.05208 2.640498 35.01718 2.440590 5.034901       3.595651 0.05 
1 1 1 25  7  9  o 18.73670 4.098310  54.42702       20.85554 18.01342      -140.1 54.42702       20.85554 0.000000       0.000000 18.73670 4.098310 ?        ?        ?              ?        0.02 
1 1 1 25  7  10 o 10.81334 4.083285  13.98106       16.85818 7.864211      47.8   13.98106       16.85818 0.000000       0.000000 10.81334 4.083285 ?        ?        ?              ?        0.00 
1 1 1 25  7  11 o 8.983523 3.840798  1.584877       17.10583 8.381791      -117.1 1.584877       17.10583 0.000000       0.000000 8.983523 3.840798 ?        ?        ?              ?        0.00 
1 1 1 25  7  12 o 16.43244 4.456143  42.66314       20.96996 14.69921      -11.2  42.66314       20.96996 0.000000       0.000000 16.43244 4.456143 ?        ?        ?              ?        0.01 
1 1 1 25  8  0  o 13.86939 3.059354  28.65139       11.53613 31.88172      75.5   37.79624       16.30656 19.48860       16.32254 15.81621 3.747924 11.90805 4.076548 3.908162       5.537615 0.03 
1 1 1 25  8  1  o 31.54086 1.762421  140.7656       15.46904 29.74843      -98.2  159.9911       22.46336 123.4256       21.33340 33.45013 2.419984 29.29309 2.634782 4.157042       3.577485 0.06 
1 1 1 25  8  2  o 33.81461 1.918679  162.2112       18.05226 14.55576      51.9   155.6357       23.06812 172.6005       28.99631 32.93555 2.526179 34.49647 3.039608 -1.560917      3.952316 0.03 
1 1 1 25  8  3  o 21.37018 2.292117  65.66039       13.47175 9.642858      64.6   61.68396       19.21138 69.50749       18.89640 20.32878 3.509292 21.71247 3.211777 -1.383692      4.757168 0.01 
1 1 1 25  8  4  o 26.77658 1.955627  102.0609       14.52938 18.26014      175.2  126.3978       20.61561 78.04229       20.48035 29.64444 2.512748 22.98939 3.281617 6.655052       4.133149 0.03 
1 1 1 25  8  5  o 25.92253 1.897820  95.64822       13.64970 25.73508      143.4  112.0398       19.66949 80.42200       18.95738 27.86718 2.554723 23.43847 2.960881 4.428707       3.910681 0.04 
1 1 1 25  8  6  o 18.58965 3.602580  52.30082       18.03519 26.12264      -47.7  0.000000       0.000000 52.30082       18.03519 ?        ?        18.58965 3.602580 ?              ?        0.03 
1 1 1 25  8  7  o 9.656652 3.662252  10.54566       13.59517 8.566324      13.7   8.102942       15.35230 19.42185       29.26512 9.570677 3.815953 13.31210 5.281291 -3.741420      6.515637 0.00 
1 1 1 25  8  8  o 16.77497 3.435656  42.68001       15.55991 31.74617      164.9  50.66487       18.66704 24.50171       28.16557 18.17797 3.798129 13.80922 5.263193 4.368743       6.490530 0.02 
1 1 1 25  8  9  o 19.75366 4.014443  60.32805       21.39934 40.61898      -21.1  60.32805       21.39934 0.000000       0.000000 19.75366 4.014443 ?        ?        ?              ?        0.04 
1 1 1 25  8  10 o 38.91363 2.862172  220.7636       30.90004 17.67805      -155.5 220.7636       30.90004 0.000000       0.000000 38.91363 2.862172 ?        ?        ?              ?        0.03 
1 1 1 25  8  11 o 26.51884 3.259633  104.6145       23.64346 18.16790      12.2   104.6145       23.64346 0.000000       0.000000 26.51884 3.259633 ?        ?        ?              ?        0.02 
1 1 1 25  8  12 o 34.37267 3.035579  173.4981       28.85252 11.72944      -160.6 173.4981       28.85252 0.000000       0.000000 34.37267 3.035579 ?        ?        ?              ?        0.02 
1 1 1 25  9  0  o 14.76667 2.916681  32.33487       11.60618 12.07325      44.5   33.58052       16.34374 31.06769       16.48439 14.86340 3.890906 14.31449 3.978782 0.5489140      5.565056 0.01 
1 1 1 25  9  1  o 32.94497 1.906817  154.0301       17.47629 13.93994      -60.1  152.1244       22.63126 156.8453       27.50627 32.55555 2.507435 32.86142 3.030050 -0.3058624     3.932993 0.03 
1 1 1 25  9  2  o 35.25270 1.714076  175.8537       16.83177 14.19381      37.1   179.6259       24.24703 172.3454       23.38386 35.39020 2.467710 34.67632 2.429002 0.7138824      3.462606 0.03 
1 1 1 25  9  3  o 27.16677 1.938157  105.0386       14.61422 27.81186      -176.7 145.8842       21.28125 68.58637       20.10420 31.89117 2.406199 21.44789 3.473700 10.44328       4.225682 0.05 
1 1 1 25  9  4  o 24.67855 2.104523  87.13216       14.37224 8.533398      -89.4  92.39225       21.15046 82.61963       19.58996 25.09290 3.081503 23.73227 3.023018 1.360632       4.316747 0.01 
1 1 1 25  9  5  o 39.08596 1.671858  216.2521       18.21489 31.61791      20.9   265.0881       26.79719 174.3091       24.83416 43.06622 2.234754 34.76461 2.575110 8.301609       3.409592 0.07 
1 1 1 25  9  7  o 38.91651 1.751448  214.9325       18.99448 25.74419      -112.4 265.0691       31.81649 187.1675       23.67680 42.79427 2.674437 36.07752 2.361948 6.716751       3.568110 0.05 
1 1 1 25  9  8  o 25.66192 2.175246  94.66482       15.44903 5.971239      -100.1 133.9859       24.72783 69.49036       19.78578 30.22368 2.966561 21.50464 3.406532 8.719042       4.517183 0.01 
1 1 1 25  9  9  o 9.287400 3.783074  6.443396       15.44538 12.81675      64.6   6.443396       15.44538 0.000000       0.000000 9.287400 3.783074 ?        ?        ?              ?        0.01 
1 1 1 25  9  10 o 22.54555 3.498438  76.71346       21.32288 8.954303      101.9  76.71346       21.32288 0.000000       0.000000 22.54555 3.498438 ?        ?        ?              ?        0.01 
1 1 1 25  9  11 o 18.67762 4.008544  54.33154       20.29191 14.37798      -146.3 54.33154       20.29191 0.000000       0.000000 18.67762 4.008544 ?        ?        ?              ?        0.01 
1 1 1 25  10 0  o 28.84085 2.277623  119.1032       18.20386 21.46994      -102.7 127.8167       21.60510 97.77766       33.79953 29.76725 2.624662 24.97337 5.018508 4.793879       5.663416 0.04 
1 1 1 25  10 1  o 7.319794 3.052043  2.089592       10.36921 12.04739      91.4   13.23984       14.70471 -8.938852      14.62417 10.40148 3.836031 7.133388 3.264845 3.268091       5.037295 0.00 
1 1 1 25  10 2  o 10.32886 3.354815  15.21483       11.07993 2.449681      -81.0  18.14066       15.75537 12.35201       15.58481 11.49813 4.001983 10.37778 3.924423 1.120346       5.605084 0.00 
1 1 1 25  10 3  o 6.736010 3.139383  -12.29202      14.44381 6.636846      -24.1  -0.9365267     45.60056 -13.55834      15.22788 13.65700 6.045547 6.853716 3.203867 6.803286       6.842032 0.00 
1 1 1 25  10 4  o 8.388535 3.203619  7.475201       10.44870 4.162006      68.2   25.02336       14.30048 -12.62193      15.30389 12.85135 3.750875 6.954458 3.237943 5.896896       4.955132 0.00 
1 1 1 25  10 5  o 10.82719 3.254770  17.40010       10.63989 17.57372      52.2   15.61666       13.97800 19.85696       16.40612 10.72469 3.766916 11.85423 4.085954 -1.129539      5.557398 0.01 
1 1 1 25  10 6  o 8.078460 3.276065  4.681606       11.52258 26.63826      -175.4 12.71301       16.73649 -2.555564      15.88741 10.56698 4.049826 8.165849 3.593519 2.401134       5.414283 0.01 
1 1 1 25  10 7  o 17.42191 2.649958  44.71015       12.49272 20.79787      -43.8  45.08849       19.18820 44.43178       16.45894 16.98493 4.092216 17.04243 3.571153 -0.5750656E-01 5.431332 0.02 
1 1 1 25  10 8  o 46.18176 2.679300  309.5656       34.42183 28.08561      70.2   309.5656       34.42183 0.000000       0.000000 46.18176 2.679300 ?        ?        ?              ?        0.07 
1 1 1 25  10 9  o 16.85105 4.170072  44.72564       19.52517 27.90575      -128.7 44.72564       19.52517 0.000000       0.000000 16.85105 4.170072 ?        ?        ?              ?        0.02 
1 1 1 25  10 10 o 26.96008 3.217989  108.2620       23.76107 8.187800      86.4   108.2620       23.76107 0.000000       0.000000 26.96008 3.217989 ?        ?        ?              ?        0.01 
1 1 1 25  10 11 o 14.92384 4.314006  35.10065       18.99922 2.509163      28.9   35.10065       18.99922 0.000000       0.000000 14.92384 4.314006 ?        ?        ?              ?        0.00 
1 1 1 25  11 0  o 14.83987 2.933850  32.85305       11.73281 32.10026      -58.3  53.49738       17.44327 15.79592       15.85552 18.86582 3.435886 11.03937 3.997016 7.826451       5.270811 0.03 
1 1 1 25  11 1  o 5.220277 2.539069  -20.01602      11.79068 18.63313      80.9   -20.56756      13.42995 -18.16144      24.62690 5.719743 2.764844 8.860077 4.119184 -3.140334      4.961052 0.00 
1 1 1 25  11 2  o 38.12800 2.081988  207.3895       22.09439 20.18408      -67.1  208.5414       55.05938 207.1684       24.12172 36.01004 5.659098 38.02902 2.280775 -2.018974      6.101419 0.05 
1 1 1 25  11 3  o 34.17529 1.661082  165.5027       15.81289 10.01782      14.4   190.7614       22.92436 142.5759       21.84059 36.48222 2.260180 31.42544 2.508358 5.056782       3.376429 0.02 
1 1 1 25  11 4  o 24.24575 2.004353  84.17731       13.45634 25.93312      138.4  95.23421       19.12297 73.33254       18.93863 25.54813 2.720892 22.22510 3.137100 3.323023       4.152668 0.04 
1 1 1 25  11 5  o 30.28728 1.912430  130.8993       16.10028 33.11521      -99.1  150.3141       23.76944 114.4402       21.88552 32.15405 2.669959 27.95469 2.841600 4.199360       3.899150 0.06 
1 1 1 25  11 6  o 44.37074 1.697073  279.3744       20.99939 27.36003      84.1   349.8607       34.48610 237.8376       26.47330 49.21332 2.516488 40.64700 2.341046 8.566322       3.437035 0.07 
1 1 1 25  11 7  o 43.24965 1.970565  267.0438       23.74880 23.79313      134.5  376.9787       35.17485 174.9494       32.19444 51.09657 2.471265 34.23977 3.410738 16.85680       4.211922 0.06 
1 1 1 25  11 8  o 6.621928 3.014076  -6.463405      12.24370 5.276298      -92.9  -9.869433      14.28681 2.956246       23.75903 6.879505 3.177068 10.45770 4.499725 -3.578197      5.508293 0.00 
1 1 1 25  11 9  f 12.60123 4.068785  24.02428       16.31217 10.64303      -86.2  24.02428       16.31217 0.000000       0.000000 12.60123 4.068785 ?        ?        ?              ?        0.01 
1 1 1 25  11 10 o 7.815301 3.469054  -3.437496      15.11628 16.80363      31.7   -3.437496      15.11628 0.000000       0.000000 7.815301 3.469054 ?        ?        ?              ?        0.01 
1 1 1 25  12 0  o 27.41777 1.887024  107.1570       14.36692 10.38585      -137.3 91.49186       20.91371 121.1559       19.77026 24.91098 3.069752 28.96363 2.466587 -4.052656      3.937947 0.02 
1 1 1 25  12 1  o 21.65886 2.842398  68.94677       16.78541 16.35287      -42.7  52.19265       46.56907 71.44844       17.99500 18.22360 6.806564 21.99133 3.007514 -3.767729      7.441401 0.03 
1 1 1 25  12 2  o 9.603940 3.279990  12.70652       10.56556 24.66045      90.5   17.50036       14.12741 6.622088       15.91589 11.12490 3.792925 9.430941 3.840743 1.693963       5.397924 0.01 
1 1 1 25  12 3  o 14.29756 2.986465  30.79259       11.54435 8.258217      -75.9  55.68686       15.90483 3.073756       16.78289 19.33207 3.045342 9.094743 3.842990 10.23732       4.903334 0.01 
1 1 1 25  12 4  o 11.43055 3.267966  19.75734       10.95982 9.323158      64.7   37.13414       15.28647 1.376824       15.72175 15.52376 3.595302 8.605744 3.680780 6.918013       5.145322 0.01 
1 1 1 25  12 5  o 11.69968 3.330060  20.80742       11.40520 8.941281      -103.4 27.55726       15.88551 13.62656       16.38486 13.34881 3.968560 10.62102 4.022196 2.727785       5.650445 0.01 
1 1 1 25  12 6  o 13.13427 3.552078  26.59614       13.34588 15.94045      33.8   33.38190       17.79859 17.88071       20.17114 14.57403 4.163870 11.83765 4.467309 2.736379       6.106936 0.01 
1 1 1 25  12 7  o 25.68085 2.092983  94.94597       14.88699 10.37400      103.1  128.6006       22.15365 67.23546       20.10229 29.63643 2.705322 20.98320 3.555805 8.653225       4.467943 0.02 
1 1 1 25  12 8  o 17.67424 3.104512  47.11438       14.77100 31.12740      -59.1  39.95134       17.55337 64.49125       27.33995 15.93147 3.960570 19.81217 4.952932 -3.880696      6.341739 0.03 
1 1 1 25  12 10 o 10.47369 3.938670  13.61248       15.64900 1.766195      156.2  13.61248       15.64900 0.000000       0.000000 10.47369 3.938670 ?        ?        ?              ?        0.00 
1 1 1 25  13 0  o 33.31145 1.713784  157.6563       15.89637 16.38258      -142.8 184.5979       23.73888 135.7543       21.40375 35.77823 2.388499 30.60114 2.525940 5.177092       3.476392 0.04 
1 1 1 25  13 1  o 9.473634 3.247435  12.36692       10.35902 17.39564      -28.1  22.88806       14.14639 0.2022286      15.21124 12.29058 3.765148 8.323352 3.591049 3.967229       5.203074 0.01 
1 1 1 25  13 2  o 7.480049 3.047588  3.754617       10.02634 16.97877      -153.1 -12.42810      14.07295 20.43629       14.28826 6.569835 3.074030 11.73159 3.809635 -5.161753      4.895199 0.01 
1 1 1 25  13 3  o 11.49076 3.230834  20.05959       10.80277 13.49759      178.6  15.42080       15.15060 24.85702       15.40750 10.76674 3.905906 12.74054 3.934191 -1.973803      5.543822 0.01 
1 1 1 25  13 4  o 11.73327 3.630772  20.84827       13.11452 18.21580      -2.2   33.57288       15.39099 -12.87724      25.05668 14.66582 3.743903 9.230433 4.242727 5.435385       5.658404 0.01 
1 1 1 25  13 5  f 14.92966 3.214202  34.05387       13.01002 11.57930      39.3   43.65620       16.99791 20.47220       20.21546 16.74726 3.728634 12.22311 4.499503 4.524146       5.843649 0.01 
1 1 1 25  13 6  o 23.67822 2.140473  81.00585       14.00744 14.92412      -30.6  84.54330       20.74838 78.04334       18.98755 23.72334 3.212890 22.85833 3.049107 0.8650074      4.429415 0.02 
1 1 1 25  13 7  o 17.57257 3.257546  47.04001       15.40447 20.79966      100.1  43.71349       18.45062 54.69438       27.98790 16.61256 4.019291 18.05262 5.241197 -1.440067      6.604911 0.02 
1 1 1 25  13 8  o 13.60001 5.148351  25.91490       26.83820 2.541508      27.3   0.000000       0.000000 25.91490       26.83820 ?        ?        13.60001 5.148351 ?              ?        0.00 
1 1 1 25  13 9  o 24.33960 3.276234  89.35580       21.71391 20.57733      -154.3 89.35580       21.71391 0.000000       0.000000 24.33960 3.276234 ?        ?        ?              ?        0.03 
1 1 1 25  14 0  o 8.218971 3.080347  7.843344       9.554396 3.518406      118.0  5.398760       13.54272 10.26584       13.48140 8.657419 3.536381 9.507890 3.637022 -0.8504705     5.072861 0.00 
1 1 1 25  14 1  o 8.388341 3.143519  8.239726       9.949798 10.11874      -145.2 16.16387       14.05807 0.2860488      14.08424 10.75832 3.777771 8.010172 3.455692 2.748150       5.119898 0.01 
1 1 1 25  14 2  o 24.29318 1.899923  84.64587       12.79279 19.50536      -83.2  78.43370       17.53088 91.72187       18.71011 23.04126 2.779322 24.96256 2.727036 -1.921301      3.893759 0.04 
1 1 1 25  14 3  o 18.81867 2.499777  52.10666       12.81843 4.753069      -74.8  51.41846       15.68384 53.49126       22.24610 18.42663 3.160168 18.20825 4.418386 0.2183838      5.432200 0.01 
1 1 1 25  14 4  o 14.52603 2.952122  32.00046       11.57202 18.45540      3.3    35.73086       16.55141 28.43324       16.18536 15.03780 3.905208 13.46208 4.006724 1.575712       5.595041 0.02 
1 1 1 25  14 5  o 6.036579 2.794913  -8.237799      11.16068 6.646802      107.4  -15.48592      12.45683 21.25518       25.12778 5.760596 2.752631 12.77338 4.944691 -7.012786      5.659235 0.00 
1 1 1 25  14 6  o 9.997832 3.371064  14.37424       11.15720 15.45627      -133.1 0.2001387      15.64279 29.05175       15.91814 8.358832 3.623978 13.57234 3.956217 -5.213511      5.365154 0.01 
1 1 1 25  14 7  o 16.09382 5.161438  42.98780       26.27989 7.103650      -26.5  0.000000       0.000000 42.98780       26.27989 ?        ?        16.09382 5.161438 ?              ?        0.01 
1 1 1 25  14 8  o 22.33138 2.649848  73.66743       16.21093 19.75805      -163.7 78.87144       19.76255 62.96347       28.34305 22.85544 3.180954 19.28175 5.159877 3.573690       6.061584 0.03 
1 1 1 25  14 9  o 19.16949 3.580447  56.85237       18.47104 1.102879      7.5    56.85237       18.47104 0.000000       0.000000 19.16949 3.580447 ?        ?        ?              ?        0.00 
1 1 1 25  15 0  o 31.17640 1.638217  138.4241       14.21941 14.25749      122.2  138.0699       20.65259 138.7433       19.60671 30.79333 2.419961 30.93656 2.284528 -0.1432304     3.327955 0.04 
1 1 1 25  15 1  o 31.84951 1.632369  144.4624       14.47707 17.47383      -126.2 158.8763       21.05209 131.5305       19.94045 33.10536 2.290188 30.05720 2.394295 3.048162       3.313248 0.04 
1 1 1 25  15 2  o 33.54582 2.045454  162.0408       19.07961 9.740867      86.0   180.9460       25.62278 138.5120       28.58488 35.12047 2.630400 30.18714 3.451202 4.933327       4.339332 0.02 
1 1 1 25  15 3  o 16.33360 2.684159  39.88505       11.82390 10.65547      117.0  41.44093       17.06803 38.44941       16.39528 16.17648 3.835186 15.58773 3.799687 0.5887566      5.398729 0.01 
1 1 1 25  15 4  o 12.17151 3.101054  22.81966       10.57378 30.03116      -88.8  21.65623       14.57705 24.11158       15.36089 11.89968 3.846650 12.46166 3.940413 -0.5619812     5.506684 0.03 
1 1 1 25  15 5  o 17.66683 2.518227  46.24881       12.07836 12.18282      110.5  58.51382       17.11343 34.07526       17.04951 19.57653 3.242284 14.57762 4.044331 4.998912       5.183533 0.01 
1 1 1 25  15 6  o 11.65537 4.826165  12.49148       25.67336 14.48269      -108.9 0.000000       0.000000 12.49148       25.67336 ?        ?        11.65537 4.826165 ?              ?        0.01 
1 1 1 25  15 7  o 11.90982 3.666018  21.95048       13.39133 16.28893      29.4   29.73434       16.01568 3.863364       24.41364 13.66718 3.963830 10.50170 4.540207 3.165482       6.027058 0.01 
1 1 1 25  15 8  o 24.29344 2.625892  87.12660       17.53992 7.920339      -55.2  94.30197       21.33160 72.14922       30.81905 25.01911 3.119258 20.46462 5.336050 4.554487       6.180874 0.01 
1 1 1 25  16 0  o 17.07193 2.307571  42.91726       10.72492 23.55792      140.1  31.50371       15.20812 54.20918       15.12686 14.06465 3.786701 18.93785 2.955432 -4.873199      4.803507 0.03 
1 1 1 25  16 1  o 26.89961 2.029019  104.5991       15.13664 8.382967      -162.9 107.1061       19.01316 100.2603       25.01314 26.96214 2.554464 25.43933 3.621418 1.522814       4.431698 0.02 
1 1 1 25  16 2  o 8.787774 3.124446  10.40834       9.640058 13.78508      -70.5  16.82527       12.82040 2.060132       14.62294 10.67710 3.613570 8.317048 3.553370 2.360048       5.067971 0.01 
1 1 1 25  16 3  o 8.035984 3.152303  6.523004       10.32104 21.80119      150.3  -4.896522      14.61692 17.87786       14.57548 7.430937 3.346340 11.04869 3.848989 -3.617754      5.100266 0.01 
1 1 1 25  16 4  o 14.23708 2.927567  31.02367       11.25585 26.62394      -83.5  32.14059       16.00978 29.93195       15.82813 14.14581 3.916996 13.66624 3.933637 0.4795732      5.551249 0.03 
1 1 1 25  16 5  o 22.35835 2.126301  72.70300       13.12266 12.84016      37.9   81.64053       19.15740 64.80225       18.01200 23.26315 3.018635 20.57607 3.240250 2.687073       4.428473 0.02 
1 1 1 25  16 6  o 6.600667 2.951348  -3.374314      11.14902 20.53869      100.6  2.855031       12.66474 -24.82636      23.50225 7.945374 3.346826 7.936638 3.789272 0.8735657E-02  5.055673 0.01 
1 1 1 25  16 7  o 9.671029 3.603789  12.03376       13.03955 17.09425      -59.1  20.18574       15.19446 -10.74790      25.40075 11.56733 3.933742 9.315506 4.278127 2.251825       5.811772 0.01 
1 1 1 25  17 0  o 7.712029 3.057102  5.693372       9.798462 13.78352      -176.8 10.87169       13.44272 -0.1766157     14.31236 9.466161 3.629111 7.895411 3.444206 1.570750       5.003299 0.01 
1 1 1 25  17 1  o 29.24818 1.662837  122.4702       13.53214 8.064290      57.1   107.4971       18.24099 140.7962       20.18029 27.01803 2.442849 31.00460 2.347083 -3.986565      3.387670 0.02 
1 1 1 25  17 2  o 6.326368 2.745505  -0.3948993     8.996268 2.946443      -68.2  -2.653809      11.87076 2.653004       13.78891 6.899253 3.067628 8.160639 3.467332 -1.261386      4.629550 0.00 
1 1 1 25  17 3  o 9.869991 3.827069  11.68771       15.07119 15.47073      98.6   0.000000       0.000000 11.68771       15.07119 ?        ?        9.869991 3.827069 ?              ?        0.01 
1 1 1 25  17 4  o 6.279529 2.777721  -1.987740      9.609520 15.83166      126.3  -4.522217      12.67412 1.439396       14.73803 6.900644 3.111027 8.218400 3.540171 -1.317756      4.712887 0.01 
1 1 1 25  17 5  o 4.422416 2.185134  -20.99383      9.864515 15.85839      -16.7  -24.69268      11.00179 -5.826556      22.27837 4.579872 2.270893 9.064505 4.101985 -4.484633      4.688629 0.00 
1 1 1 25  17 6  o 26.46614 2.407071  103.0328       17.60426 16.42042      -135.7 101.6162       21.64831 105.7985       30.24820 25.89933 3.050168 25.41997 4.419408 0.4793663      5.369794 0.03 
1 1 1 25  17 7  o 27.76525 2.322250  112.8054       17.84961 13.65339      -12.0  122.3749       21.64229 92.44955       31.56494 28.68202 2.733765 23.30746 4.997331 5.374557       5.696208 0.03 
1 1 1 25  18 0  o 18.38708 2.150405  49.73623       10.83859 3.504863      3.3    58.90065       15.17870 40.20195       15.48196 19.68450 2.842143 15.82896 3.584355 3.855540       4.574427 0.01 
1 1 1 25  18 1  o 19.36411 2.406933  55.76632       12.74159 18.91284      35.6   57.83116       15.06952 50.58848       23.86325 19.49671 2.850730 17.02753 4.806893 2.469177       5.588639 0.03 
1 1 1 25  18 2  o 19.10353 3.242850  56.78537       16.68995 38.12825      -176.1 0.000000       0.000000 56.78537       16.68995 ?        ?        19.10353 3.242850 ?              ?        0.06 
1 1 1 25  18 3  o 7.036330 2.983189  1.724150       10.16969 31.24629      35.5   -9.313704      13.89863 14.44366       14.91986 6.703387 3.108953 10.30049 3.851577 -3.597102      4.949771 0.02 
1 1 1 25  18 4  o 7.660427 3.107829  4.855049       10.37449 5.970326      -150.3 -9.191483      14.11774 21.34524       15.29655 6.776899 3.139687 11.69208 3.947174 -4.915180      5.043591 0.00 
1 1 1 25  18 5  o 8.339599 3.384214  6.082433       12.30535 25.70400      -128.2 13.20189       14.68827 -10.67724      22.53616 10.04531 3.807329 8.652976 3.994003 1.392339       5.517953 0.01 
1 1 1 25  18 6  o 20.82994 2.723632  65.20358       15.47134 9.791800      35.1   60.38535       18.64534 75.85408       27.72116 19.58112 3.538371 21.05708 4.816761 -1.475956      5.976727 0.02 
1 1 1 25  19 0  o 16.34636 2.388769  40.11988       10.58740 12.34244      64.6   35.20383       14.32455 46.03886       15.71795 14.73095 3.527218 16.95656 3.435631 -2.225613      4.923903 0.02 
1 1 1 25  19 1  o 19.45209 2.165037  55.85241       11.56722 8.512269      -143.5 56.63370       15.43211 54.85060       17.47466 19.15345 2.980753 18.52143 3.505278 0.6320210      4.601289 0.02 
1 1 1 25  19 2  o 21.25618 2.228532  66.72634       13.03819 9.125065      2.5    92.79330       20.04187 47.59998       17.16759 24.61938 2.973927 17.12270 3.697003 7.496683       4.744689 0.02 
1 1 1 25  19 3  o 5.856665 2.730122  -8.427034      10.93242 20.89712      11.6   -6.836797      12.25614 -14.61891      24.18432 6.451254 2.966022 8.604343 4.027213 -2.153089      5.001573 0.01 
1 1 1 25  19 4  o 9.955864 3.573704  14.27205       12.64215 8.710490      -149.5 12.05606       14.86938 20.05206       24.01454 9.808426 3.801864 12.04480 4.782316 -2.236371      6.109396 0.01 
1 1 1 25  19 5  o 11.18105 3.854834  19.21178       14.60292 19.57363      -132.8 19.21178       14.60292 0.000000       0.000000 11.18105 3.854834 ?        ?        ?              ?        0.02 
1 1 1 25  20 0  o 11.25331 3.279931  20.34259       10.94157 10.70938      47.7   15.04668       15.05254 26.27567       15.93234 10.25918 3.861830 12.52687 4.018955 -2.267690      5.573664 0.01 
1 1 1 25  20 1  o 15.25457 2.854118  36.21499       11.71715 24.56210      -89.9  33.03815       17.27197 38.92352       15.94820 13.90005 4.139514 15.30241 3.758113 -1.402361      5.590974 0.03 
1 1 1 25  20 2  o 8.091818 3.205766  7.002824       10.76868 34.07184      70.0   16.69095       15.09382 -3.040881      15.36831 10.58875 3.889642 7.675487 3.445958 2.913267       5.196532 0.02 
1 1 1 25  20 3  o 12.73625 3.253156  26.01917       11.61602 17.28871      -70.1  38.88190       16.81720 14.28319       16.06375 15.23811 3.925910 10.28029 3.960474 4.957826       5.576569 0.02 
1 1 1 25  21 0  o 9.377036 3.161260  13.51323       9.811644 5.278693      5.6    1.362826       12.74017 31.22423       15.38160 7.529902 3.267522 13.50852 3.874485 -5.978619      5.068366 0.00 
1 1 1 25  21 1  o 17.86467 2.592566  48.84695       12.56245 13.98386      -137.5 29.88712       18.12853 66.36247       17.42436 13.10484 4.293536 20.47937 3.145738 -7.374531      5.322605 0.03 
1 1 1 25  21 2  o 14.12474 2.948032  31.49615       11.25734 8.581515      17.3   20.89234       15.75818 42.54779       16.08749 11.38508 3.999540 16.01734 3.673303 -4.632262      5.430422 0.01 
1 1 1 25  22 0  o 8.793677 3.313686  10.66273       11.08922 5.336130      -41.3  15.82394       15.91987 5.798230       15.45550 10.30884 3.950067 8.673905 3.677558 1.634938       5.396986 0.01 
1 1 1 26  0  0  o 46.91795 2.206249  311.9070       28.77419 6.188918      0.0    311.9070       28.77419 311.9070       28.77419 46.91795 2.206249 46.91795 2.206249 0.000000       0.000000 0.02 
1 1 1 26  0  1  o 68.32793 2.141562  659.1078       40.79169 12.32657      180.0  659.1078       40.79169 659.1078       40.79169 68.32793 2.141562 68.32793 2.141562 0.000000       0.000000 0.05 
1 1 1 26  0  2  o 32.11169 2.790318  149.1491       24.58065 0.8830833     0.0    149.1491       24.58065 149.1491       24.58065 32.11169 2.790318 32.11169 2.790318 0.000000       0.000000 0.00 
1 1 1 26  0  3  o 6.627606 3.998174  6.465891       13.50085 15.14730      0.0    6.465891       13.50085 6.465891       13.50085 6.627606 3.998174 6.627606 3.998174 0.000000       0.000000 0.01 
1 1 1 26  0  4  o 28.97564 2.578922  121.4387       20.47955 32.67102      0.0    121.4387       20.47955 121.4387       20.47955 28.97564 2.578922 28.97564 2.578922 0.000000       0.000000 0.05 
1 1 1 26  0  5  o 11.59634 4.694237  26.91284       14.86739 49.74945      180.0  26.91284       14.86739 26.91284       14.86739 11.59634 4.694237 11.59634 4.694237 0.000000       0.000000 0.03 
1 1 1 26  0  7  o 6.444150 4.029825  4.042877       14.90539 14.19720      0.0    4.042877       14.90539 4.042877       14.90539 6.444150 4.029825 6.444150 4.029825 0.000000       0.000000 0.00 
1 1 1 26  0  8  o 19.98519 4.042052  63.76555       19.99044 1.887177      0.0    63.76555       19.99044 63.76555       19.99044 19.98519 4.042052 19.98519 4.042052 0.000000       0.000000 0.00 
1 1 1 26  1  0  o 7.900541 3.091013  5.639943       9.901653 25.21829      -179.5 3.472336       14.27737 7.648612       13.74397 8.656057 3.592942 9.221618 3.631523 -0.5655603     5.108541 0.01 
1 1 1 26  1  1  o 44.02593 1.703941  273.8147       20.91959 11.29994      -80.6  270.6502       27.64412 278.0552       32.00141 43.58024 2.278312 44.03845 2.612658 -0.4582062     3.466509 0.03 
1 1 1 26  1  2  o 38.08485 1.620981  204.8242       17.20864 13.85699      87.4   188.9135       24.10844 221.3520       24.57154 36.34331 2.387512 39.40461 2.241140 -3.061298      3.274587 0.03 
1 1 1 26  1  3  o 43.15076 1.552515  262.6743       18.68644 19.94006      44.5   263.0712       26.10192 262.2569       26.76375 42.98045 2.180782 42.89086 2.241201 0.8959579E-01  3.127106 0.05 
1 1 1 26  1  4  o 25.63381 1.985666  93.66826       14.11019 25.18480      -109.0 114.9269       21.18814 76.72721       18.91449 28.17593 2.725549 22.86956 3.035094 5.306376       4.079266 0.03 
1 1 1 26  1  5  o 12.38888 3.856860  22.79905       14.77357 26.73345      -161.0 0.000000       0.000000 22.79905       14.77357 ?        ?        12.38888 3.856860 ?              ?        0.02 
1 1 1 26  1  6  o 33.49022 1.939805  159.6490       18.07275 10.25029      5.0    140.9373       24.71427 181.1560       26.49612 31.11160 2.875782 35.38259 2.700698 -4.270994      3.945110 0.02 
1 1 1 26  1  7  o 41.19705 1.920148  241.3489       22.04019 29.83991      35.8   254.9476       31.21522 227.8296       31.12404 42.00144 2.673944 39.61627 2.830627 2.385170       3.893896 0.06 
1 1 1 26  1  8  f 34.30917 2.870443  171.5501       27.26307 13.24058      -174.3 171.5501       27.26307 0.000000       0.000000 34.30917 2.870443 ?        ?        ?              ?        0.02 
1 1 1 26  2  0  o 36.32991 2.403114  188.6104       24.25504 8.284336      143.4  188.6104       24.25504 0.000000       0.000000 36.32991 2.403114 ?        ?        ?              ?        0.02 
1 1 1 26  2  1  o 19.28398 2.240190  53.50832       11.84522 8.124545      -26.1  61.73632       17.14421 45.99300       16.38491 20.48430 3.091789 17.51073 3.471797 2.973568       4.648929 0.01 
1 1 1 26  2  2  o 41.84068 1.593001  247.0722       18.58795 16.05345      -22.1  236.7507       26.24930 257.4538       26.32553 40.72519 2.316533 42.50862 2.224349 -1.783428      3.211550 0.04 
1 1 1 26  2  3  o 40.58620 1.602458  232.5976       18.13516 20.93632      -131.7 214.3597       24.88882 253.2404       26.47896 38.73575 2.310250 42.13362 2.257616 -3.397865      3.230183 0.05 
1 1 1 26  2  4  o 14.71093 3.724604  32.99261       15.32096 23.14684      -141.1 -38.63364      38.46271 46.50080       16.70330 10.34494 4.913128 17.55808 3.527539 -7.213141      6.048335 0.02 
1 1 1 26  2  5  o 39.74093 1.693057  223.5455       18.75530 48.59774      77.4   222.4824       28.33259 224.3748       25.02272 39.30326 2.594676 39.60964 2.270630 -0.3063736     3.447913 0.10 
1 1 1 26  2  6  o 33.57240 1.948438  160.4890       18.19741 23.80676      -50.6  176.5154       25.66975 144.2984       25.80080 34.94051 2.649295 31.43293 2.973241 3.507587       3.982327 0.04 
1 1 1 26  2  7  f 26.98938 2.187011  104.5032       16.35013 29.00062      121.6  117.9634       23.27062 91.38010       22.97733 28.38020 2.979182 24.76244 3.411783 3.617764       4.529436 0.04 
1 1 1 26  2  8  o 30.50324 2.934539  136.1248       24.70078 18.08612      -125.7 136.1248       24.70078 0.000000       0.000000 30.50324 2.934539 ?        ?        ?              ?        0.03 
1 1 1 26  3  0  o 9.283410 3.200054  11.46907       10.06320 21.71258      64.7   17.22954       14.35244 5.898723       14.11361 11.19266 3.822858 8.996552 3.633909 2.196106       5.274423 0.01 
1 1 1 26  3  1  o 17.42479 3.089760  44.99674       14.49120 31.74890      -161.7 37.91913       15.63148 88.26726       38.65031 15.82603 3.614732 23.32548 5.921319 -7.499447      6.937456 0.03 
1 1 1 26  3  2  o 28.57369 1.792598  115.7956       14.23857 35.27649      -121.5 114.1148       19.94665 117.5420       20.33162 28.14528 2.564754 28.56448 2.575245 -0.4191971     3.634536 0.06 
1 1 1 26  3  3  o 28.91352 2.360591  119.9263       18.90338 26.53039      36.5   147.5259       45.78426 114.2546       20.75503 30.45355 5.586877 28.11284 2.674643 2.340710       6.194103 0.04 
1 1 1 26  3  4  o 21.68113 2.109856  67.39278       12.61898 15.31880      -40.1  63.07360       17.36319 72.22809       18.37131 20.66438 3.103215 22.15927 3.048053 -1.494892      4.349778 0.02 
1 1 1 26  3  5  o 13.63044 2.968464  27.85028       10.98359 21.35495      147.0  30.05899       15.34694 25.53103       15.72629 14.01847 3.816617 13.01900 3.966259 0.9994640      5.504341 0.02 
1 1 1 26  3  6  o 43.48019 1.883652  268.6161       22.82819 22.43053      92.2   291.4233       32.34196 245.9719       32.22623 44.96272 2.585461 41.17572 2.818279 3.786999       3.824566 0.05 
1 1 1 26  3  7  o 45.07415 1.906541  288.8458       23.95536 22.05387      -60.6  331.1454       34.57460 249.7914       33.22186 47.92005 2.592082 41.44295 2.887268 6.477097       3.880104 0.05 
1 1 1 26  3  8  o 16.76508 4.067371  43.77078       18.85476 10.82501      164.9  43.77078       18.85476 0.000000       0.000000 16.76508 4.067371 ?        ?        ?              ?        0.01 
1 1 1 26  4  0  o 19.17679 2.213512  52.89983       11.64217 17.50680      148.9  43.58497       16.78609 61.53358       16.16073 16.97991 3.647224 20.50577 2.901790 -3.525860      4.660755 0.02 
1 1 1 26  4  1  o 22.45720 2.697365  73.23969       16.58579 12.46620      18.6   65.35062       49.90747 74.21916       17.58528 20.16631 7.114911 22.55882 2.853876 -2.392506      7.665935 0.02 
1 1 1 26  4  2  o 17.27696 3.116701  44.35559       14.49094 31.70072      -121.5 42.89276       15.86929 51.69612       35.54861 16.87304 3.481837 18.13550 6.015604 -1.262455      6.950589 0.03 
1 1 1 26  4  3  o 18.39759 2.970883  49.97107       14.75051 26.11768      -9.8   46.82837       16.30972 64.09020       34.57000 17.64972 3.431097 19.86275 5.841409 -2.213028      6.774547 0.03 
1 1 1 26  4  4  o 26.19503 1.859177  97.64853       13.51820 36.81882      138.7  88.97284       18.46859 107.6608       19.84027 24.73919 2.716650 27.26779 2.637148 -2.528608      3.786124 0.05 
1 1 1 26  4  5  o 44.39631 1.678738  278.9784       20.78535 17.59972      13.5   255.3296       31.08658 298.0990       27.95244 42.05701 2.659212 45.68523 2.196378 -3.628223      3.448984 0.04 
1 1 1 26  4  6  o 8.958502 3.354776  9.285861       11.32783 17.01713      -131.2 0.8987142      15.26181 19.57463       16.90366 8.464045 3.623504 11.85398 4.143983 -3.389932      5.504760 0.01 
1 1 1 26  4  7  o 11.41155 3.542760  19.31077       12.47481 20.44019      -31.3  16.82463       17.13510 22.11456       18.19684 11.36362 4.149145 12.44888 4.302622 -1.085255      5.977287 0.01 
1 1 1 26  4  8  o 24.19508 3.384363  87.54156       22.25287 13.35475      92.0   87.54156       22.25287 0.000000       0.000000 24.19508 3.384363 ?        ?        ?              ?        0.02 
1 1 1 26  4  9  o 14.57547 4.401346  33.03815       19.42488 13.76384      166.0  33.03815       19.42488 0.000000       0.000000 14.57547 4.401346 ?        ?        ?              ?        0.01 
1 1 1 26  5  0  f 23.63392 2.560569  80.75530       16.63788 22.21757      -17.5  128.8679       48.72596 74.40531       17.70181 27.92735 6.384350 22.57696 2.871208 5.350389       7.000268 0.03 
1 1 1 26  5  1  o 23.24866 1.989342  77.14893       12.79760 14.01233      153.3  65.04923       17.95488 89.64375       18.24569 20.98580 3.160250 24.87417 2.667027 -3.888372      4.135241 0.02 
1 1 1 26  5  2  o 5.157823 2.423277  -9.064594      8.899520 25.06800      58.2   -9.743913      12.09206 -8.261762      13.14547 6.248934 2.898765 6.753260 3.092563 -0.5043254     4.238725 0.01 
1 1 1 26  5  3  o 28.70897 2.299564  118.2318       18.29068 7.130046      159.3  137.3789       21.22759 63.03986       36.04013 30.89590 2.479987 19.64110 6.008318 11.25479       6.500017 0.01 
1 1 1 26  5  4  o 34.75702 2.110503  172.4739       20.39800 38.96943      -154.8 190.1094       23.57392 119.9304       40.69092 36.41277 2.329436 27.26433 5.531198 9.148439       6.001701 0.08 
1 1 1 26  5  5  f 9.871322 3.348409  13.49407       11.00834 54.29546      50.1   17.93991       15.19986 8.589638       15.96456 11.35605 3.932010 9.772759 3.893025 1.583288       5.533205 0.03 
1 1 1 26  5  6  o 16.62141 3.034319  41.29720       13.57188 32.41191      -85.3  21.99997       17.92772 67.20305       20.77191 12.39990 4.271346 21.05183 3.664694 -8.651929      5.628000 0.03 
1 1 1 26  5  7  o 6.007909 2.811772  -10.84541      11.78580 16.62896      -82.9  -33.09545      16.05962 15.12498       17.35038 5.706195 2.813554 11.07866 4.151229 -5.372466      5.014857 0.00 
1 1 1 26  5  8  o 14.28703 4.215384  31.70135       17.97816 30.84225      48.8   31.70135       17.97816 0.000000       0.000000 14.28703 4.215384 ?        ?        ?              ?        0.02 
1 1 1 26  6  0  o 55.52727 1.621641  435.4119       25.13080 2.046945      -157.8 459.0967       40.62573 420.7310       31.98476 56.55835 2.577727 54.37987 2.109203 2.178486       3.330678 0.01 
1 1 1 26  6  1  o 14.37108 2.935312  30.80792       11.38686 29.25380      -113.3 26.56062       16.55267 34.62353       15.68894 13.29189 4.072973 15.05546 3.745222 -1.763571      5.533154 0.03 
1 1 1 26  6  2  o 11.01529 3.163479  18.07085       10.24788 52.56359      106.1  15.31045       14.05681 21.20233       14.97182 10.70534 3.776069 12.04913 3.898673 -1.343794      5.427555 0.03 
1 1 1 26  6  3  o 27.17871 1.844712  105.0995       13.92473 25.53068      -106.0 119.7301       19.75709 90.65845       19.62863 28.81453 2.478198 24.90630 2.873399 3.908228       3.794455 0.04 
1 1 1 26  6  4  o 19.40198 2.578913  54.95644       13.63368 35.95652      20.8   64.45305       18.50274 43.67530       20.16639 20.77690 3.297480 16.71580 4.295209 4.061094       5.414997 0.04 
1 1 1 26  6  5  o 28.09756 2.531390  114.3272       19.65901 9.439273      -119.4 141.2429       23.92769 58.41833       34.48565 31.14464 2.778998 18.80060 5.898622 12.34404       6.520473 0.01 
1 1 1 26  6  6  f 36.23170 2.088748  187.6967       21.05431 32.59740      -167.8 222.8643       29.55867 151.4790       29.99673 39.18821 2.716534 31.91948 3.416715 7.268732       4.365031 0.06 
1 1 1 26  6  7  o 11.85212 4.162559  19.68921       17.06820 20.66029      -33.0  19.68921       17.06820 0.000000       0.000000 11.85212 4.162559 ?        ?        ?              ?        0.01 
1 1 1 26  6  9  o 27.56798 3.117878  112.5016       23.59358 11.54008      -25.2  112.5016       23.59358 0.000000       0.000000 27.56798 3.117878 ?        ?        ?              ?        0.01 
1 1 1 26  7  0  o 30.90963 1.750418  135.5287       15.05455 28.50095      -121.5 126.6019       21.62720 143.9201       20.96875 29.58243 2.644574 31.65166 2.388816 -2.069229      3.563736 0.06 
1 1 1 26  7  1  o 34.24623 1.690945  166.1317       16.12903 37.36198      51.3   192.7228       23.54521 142.6211       22.13942 36.67860 2.309345 31.44672 2.541518 5.231882       3.434005 0.08 
1 1 1 26  7  2  o 21.41429 2.110950  65.85075       12.46563 3.722942      138.1  72.84200       17.70094 58.97192       17.55806 22.27334 2.914298 19.87724 3.275619 2.396097       4.384383 0.00 
1 1 1 26  7  3  o 17.09693 2.621734  42.93750       12.12438 13.11058      -103.5 46.79195       15.70907 37.25864       19.06779 17.63132 3.310545 15.46223 4.272151 2.169090       5.404718 0.01 
1 1 1 26  7  4  o 7.045814 2.978490  1.171249       10.08849 23.98436      113.2  -7.869956      14.05855 10.77006       14.48559 7.049212 3.216718 9.847394 3.769261 -2.798182      4.955260 0.01 
1 1 1 26  7  5  o 37.70889 1.747018  201.9484       18.35566 35.13504      -58.9  257.0483       30.20627 169.6891       23.11260 42.16127 2.576627 34.29453 2.427895 7.866741       3.540293 0.07 
1 1 1 26  7  6  o 51.00571 2.680076  376.9787       38.05836 9.896049      78.3   376.9787       38.05836 0.000000       0.000000 51.00571 2.680076 ?        ?        ?              ?        0.03 
1 1 1 26  7  8  o 16.67365 3.988393  43.46523       18.32959 37.77225      -83.5  43.46523       18.32959 0.000000       0.000000 16.67365 3.988393 ?        ?        ?              ?        0.03 
1 1 1 26  7  9  o 12.26730 4.152519  22.09546       16.92984 7.358184      50.7   22.09546       16.92984 0.000000       0.000000 12.26730 4.152519 ?        ?        ?              ?        0.00 
1 1 1 26  8  0  o 28.17403 1.825982  112.9078       14.29587 13.25536      -13.5  128.2277       20.78661 99.15815       19.69256 29.79964 2.520283 26.09933 2.741489 3.700314       3.723921 0.03 
1 1 1 26  8  1  o 8.884665 3.215713  9.872427       10.26156 28.11635      115.9  -14.07578      13.72090 40.26814       15.45797 6.336914 2.987050 16.26852 3.504476 -9.931610      4.604761 0.02 
1 1 1 26  8  2  o 17.53159 2.632954  45.14617       12.49851 17.96243      -60.8  48.86088       15.99475 39.32113       20.02923 18.02350 3.297834 15.84199 4.379096 2.181510       5.481987 0.02 
1 1 1 26  8  3  o 17.30314 2.574860  43.95746       12.06902 9.657016      147.7  62.79159       17.48923 26.83391       16.67612 20.52864 3.149701 13.27125 4.092060 7.257394       5.163872 0.01 
1 1 1 26  8  4  f 12.60356 3.197822  24.15519       11.27676 15.89968      -90.3  30.70830       16.50684 18.42036       15.44188 14.07519 4.006200 11.43550 3.963001 2.639692       5.635158 0.01 
1 1 1 26  8  5  o 15.82184 2.923746  37.47193       12.44835 10.80657      -101.6 58.22736       18.89114 21.54291       16.54957 19.54227 3.592307 12.14889 4.105650 7.393379       5.455368 0.01 
1 1 1 26  8  6  o 14.34940 3.374975  31.54196       13.30226 31.05539      96.1   50.53119       18.22177 9.875162       19.46409 18.10814 3.726035 10.55532 4.266068 7.552816       5.664156 0.02 
1 1 1 26  8  8  o 28.13667 2.968668  116.7985       22.98563 31.13670      -4.9   116.7985       22.98563 0.000000       0.000000 28.13667 2.968668 ?        ?        ?              ?        0.04 
1 1 1 26  8  9  o 10.08718 3.931808  10.96561       15.97241 5.597394      -151.4 10.96561       15.97241 0.000000       0.000000 10.08718 3.931808 ?        ?        ?              ?        0.00 
1 1 1 26  9  0  f 26.53249 2.045418  100.7812       15.04553 9.403434      104.9  111.8540       20.03843 86.47212       22.77932 27.75438 2.614990 24.00874 3.498768 3.745649       4.368014 0.02 
1 1 1 26  9  1  o 10.87761 3.207549  17.66893       10.41175 1.668472      -72.9  29.40544       14.75496 6.029050       14.69409 13.82552 3.733122 9.071877 3.691924 4.753642       5.250381 0.00 
1 1 1 26  9  2  o 9.306265 3.204247  11.81534       10.08861 16.06606      -45.2  14.39605       13.97109 9.003421       14.58351 10.44435 3.755880 9.532861 3.744828 0.9114933      5.303807 0.01 
1 1 1 26  9  3  o 14.89119 2.846517  33.18163       11.41125 14.71721      98.9   32.69440       15.99708 33.68640       16.28260 14.50548 3.874115 14.71480 3.898751 -0.2093124     5.496274 0.01 
1 1 1 26  9  4  o 34.99134 2.343374  176.6229       22.77730 14.03018      81.1   0.000000       0.000000 176.6229       22.77730 ?        ?        34.99134 2.343374 ?              ?        0.03 
1 1 1 26  9  5  o 26.37700 2.000635  99.75557       14.63366 23.47847      -130.0 118.3835       22.50648 86.11294       19.26077 28.37640 2.878619 24.14739 2.913745 4.229006       4.095895 0.03 
1 1 1 26  9  6  o 8.693845 3.635091  3.756419       14.77028 18.15585      -27.7  3.756419       14.77028 0.000000       0.000000 8.693845 3.635091 ?        ?        ?              ?        0.01 
1 1 1 26  9  7  o 33.20712 2.774414  161.4859       25.50526 16.48368      106.3  161.4859       25.50526 0.000000       0.000000 33.20712 2.774414 ?        ?        ?              ?        0.03 
1 1 1 26  9  8  o 39.92251 2.712164  232.6039       30.07173 31.13873      149.9  232.6039       30.07173 0.000000       0.000000 39.92251 2.712164 ?        ?        ?              ?        0.06 
1 1 1 26  9  9  o 28.12149 3.052913  117.2950       23.60191 0.5800438     160.2  117.2950       23.60191 0.000000       0.000000 28.12149 3.052913 ?        ?        ?              ?        0.00 
1 1 1 26  10 0  o 21.51302 2.542917  67.54502       14.98915 13.54740      69.7   60.26488       17.60370 86.73949       28.58394 20.03477 3.256651 23.45964 4.525016 -3.424866      5.575083 0.02 
1 1 1 26  10 1  o 30.53549 1.713317  132.5978       14.55822 21.18285      -97.1  130.4400       21.30289 134.4886       19.94135 29.95834 2.569935 30.51558 2.357217 -0.5572357     3.487268 0.04 
1 1 1 26  10 2  o 32.86847 1.679103  153.5207       15.36831 17.28055      50.2   169.3312       22.17122 138.8984       21.32180 34.26083 2.330092 30.94625 2.486992 3.314571       3.407999 0.04 
1 1 1 26  10 3  o 19.58847 3.259477  57.90425       17.21194 16.38664      157.3  0.000000       0.000000 57.90425       17.21194 ?        ?        19.58847 3.259477 ?              ?        0.02 
1 1 1 26  10 4  o 18.86360 2.458270  52.11834       12.64791 13.89897      -145.0 56.81417       18.06419 47.60249       17.71462 19.29622 3.478644 17.52068 3.733156 1.775537       5.102687 0.02 
1 1 1 26  10 5  o 26.37176 1.991669  99.82364       14.56616 29.77260      58.6   113.1891       21.82258 89.08412       19.56169 27.71438 2.859318 24.53407 2.910451 3.180309       4.080003 0.05 
1 1 1 26  10 6  f 22.43843 3.229907  75.73949       19.66597 18.25306      17.3   75.73949       19.66597 0.000000       0.000000 22.43843 3.229907 ?        ?        ?              ?        0.02 
1 1 1 26  10 7  f 22.80055 3.234423  78.16484       20.02652 8.723513      -143.4 78.16484       20.02652 0.000000       0.000000 22.80055 3.234423 ?        ?        ?              ?        0.01 
1 1 1 26  10 8  o 7.736727 3.481351  -5.542007      15.78552 14.23822      -152.0 -5.542007      15.78552 0.000000       0.000000 7.736727 3.481351 ?        ?        ?              ?        0.00 
1 1 1 26  10 9  o 10.96772 4.070981  15.62533       16.60857 17.65695      -5.1   15.62533       16.60857 0.000000       0.000000 10.96772 4.070981 ?        ?        ?              ?        0.01 
1 1 1 26  11 0  o 10.98841 3.199011  18.23483       10.41371 9.740114      116.7  20.40327       15.49642 16.44918       14.06224 11.79151 3.972871 10.83471 3.780219 0.9568014      5.483954 0.01 
1 1 1 26  11 1  o 23.82173 2.404929  82.55506       15.78720 9.615336      -26.9  102.3271       18.99991 38.46176       28.37345 26.45893 2.603912 15.56523 5.373008 10.89370       5.970726 0.02 
1 1 1 26  11 2  o 20.25143 2.846890  60.90989       15.66373 13.40009      -67.4  157.8193       48.22273 49.47910       16.56179 30.47989 5.875760 17.98441 3.421071 12.49548       6.799139 0.02 
1 1 1 26  11 3  o 19.98736 2.279020  58.15112       12.49953 15.99659      45.4   64.35757       18.26491 52.68405       17.14245 20.62551 3.279236 18.55536 3.433099 2.070150       4.747585 0.02 
1 1 1 26  11 4  o 10.52474 3.346601  16.41796       11.06660 14.77048      7.1    19.34546       16.12781 13.81306       15.21328 11.60219 4.048321 10.43716 3.891946 1.165033       5.615705 0.01 
1 1 1 26  11 5  o 10.91310 3.527972  17.69951       12.26168 10.16637      139.2  14.51005       15.59757 22.85935       19.83884 10.60694 3.943600 12.55029 4.480058 -1.943358      5.968492 0.01 
1 1 1 26  11 6  o 10.92849 3.932171  16.41404       15.31586 21.37809      -160.7 16.41404       15.31586 0.000000       0.000000 10.92849 3.932171 ?        ?        ?              ?        0.01 
1 1 1 26  11 7  o 11.80434 4.132866  20.18574       16.81697 16.10098      -35.1  20.18574       16.81697 0.000000       0.000000 11.80434 4.132866 ?        ?        ?              ?        0.01 
1 1 1 26  11 8  o 18.95414 3.764548  55.97390       19.23246 12.23441      43.5   55.97390       19.23246 0.000000       0.000000 18.95414 3.764548 ?        ?        ?              ?        0.01 
1 1 1 26  12 0  o 24.67465 1.893199  87.34850       12.95173 20.82284      -58.8  97.69167       19.03041 78.42381       17.67737 25.77539 2.681768 23.01228 2.807511 2.763107       3.882525 0.04 
1 1 1 26  12 1  o 21.30891 2.079563  65.65907       12.22330 16.98887      112.5  57.83690       17.40714 73.26785       17.16806 19.48911 3.315485 22.21616 2.830089 -2.727057      4.359111 0.03 
1 1 1 26  12 2  o 11.09763 3.129435  18.78706       10.11995 3.824994      0.7    23.62324       14.30898 13.94711       14.31456 12.36683 3.786386 10.30674 3.787594 2.060091       5.355612 0.00 
1 1 1 26  12 3  o 15.71355 3.269959  37.91658       13.88801 18.54675      -26.3  42.14752       16.31305 26.77427       26.47307 16.43055 3.648652 13.65261 5.125210 2.777936       6.291299 0.02 
1 1 1 26  12 4  o 10.78500 3.279543  17.59770       10.75876 19.64888      85.3   11.06492       14.79853 24.92174       15.66914 9.835679 3.798099 12.67511 3.975969 -2.839431      5.498535 0.01 
1 1 1 26  12 5  o 21.84648 3.368633  72.74123       19.90096 14.70528      -85.6  72.74123       19.90096 0.000000       0.000000 21.84648 3.368633 ?        ?        ?              ?        0.02 
1 1 1 26  12 6  o 24.16930 3.094095  87.65615       20.41481 14.10685      -97.7  87.65615       20.41481 0.000000       0.000000 24.16930 3.094095 ?        ?        ?              ?        0.02 
1 1 1 26  12 7  f 23.43201 3.165449  82.78636       20.19361 11.50769      -0.9   82.78636       20.19361 0.000000       0.000000 23.43201 3.165449 ?        ?        ?              ?        0.02 
1 1 1 26  12 8  o 18.12511 3.913350  51.82980       19.23605 17.40984      140.1  51.82980       19.23605 0.000000       0.000000 18.12511 3.913350 ?        ?        ?              ?        0.02 
1 1 1 26  13 0  o 6.131393 2.744722  -3.350946      9.672752 14.38402      -58.7  3.462322       14.21268 -9.229538      13.20185 8.451119 3.551810 6.573963 3.042336 1.877157       4.676661 0.01 
1 1 1 26  13 1  o 21.87048 1.959573  69.03231       11.84700 17.74865      -130.2 50.79113       16.11633 90.47705       17.47431 18.19651 3.291176 24.79933 2.558717 -6.602819      4.168798 0.03 
1 1 1 26  13 2  o 13.20076 3.057818  26.77797       11.05601 11.08219      155.9  27.11802       15.61787 26.43637       15.65332 13.11847 3.943274 12.96988 3.958186 0.1485929      5.587186 0.01 
1 1 1 26  13 3  o 21.05075 2.151644  64.42046       12.47681 21.86036      -35.6  71.88186       18.11502 57.68633       17.20954 21.84207 3.051662 19.41656 3.289718 2.425503       4.487192 0.03 
1 1 1 26  13 4  o 20.84628 3.240885  66.20999       18.26271 6.119253      -10.2  66.20999       18.26271 0.000000       0.000000 20.84628 3.240885 ?        ?        ?              ?        0.01 
1 1 1 26  13 5  o 6.734937 3.078304  -6.970478      12.94282 16.72663      -157.9 -6.970478      12.94282 0.000000       0.000000 6.734937 3.078304 ?        ?        ?              ?        0.01 
1 1 1 26  13 6  o 14.63475 3.980039  34.27947       16.70008 10.41366      56.6   34.27947       16.70008 0.000000       0.000000 14.63475 3.980039 ?        ?        ?              ?        0.01 
1 1 1 26  13 7  o 10.93394 3.906347  16.86092       15.08629 16.54288      133.0  16.86092       15.08629 0.000000       0.000000 10.93394 3.906347 ?        ?        ?              ?        0.01 
1 1 1 26  14 0  o 29.64417 1.660949  125.5962       13.70143 19.54968      -133.1 140.1216       19.65676 111.8699       19.10838 31.01185 2.284721 27.57561 2.507604 3.436241       3.392349 0.05 
1 1 1 26  14 1  o 7.270683 2.998596  3.260978       9.857426 3.138108      105.6  -7.128985      13.20888 16.32058       14.80894 6.780729 3.103215 10.75776 3.867077 -3.977031      4.958248 0.00 
1 1 1 26  14 2  o 14.46040 2.886226  31.89611       11.25188 17.32263      -17.1  40.52426       16.44434 24.30030       15.42925 15.95830 3.751837 12.44743 3.950811 3.510875       5.448412 0.02 
1 1 1 26  14 3  o 18.97295 2.583189  53.54615       13.33781 18.92245      -146.7 62.81069       17.07692 39.05378       21.35835 20.31614 3.107139 15.33242 4.611956 4.983719       5.560976 0.03 
1 1 1 26  14 4  o 25.31540 2.279124  93.54408       15.94754 10.71998      52.1   98.78981       20.25218 84.98254       25.87286 25.70894 2.868337 23.01783 4.176962 2.691103       5.066988 0.02 
1 1 1 26  14 5  o 21.21817 3.264031  68.90269       18.73051 8.303496      -53.5  68.90269       18.73051 0.000000       0.000000 21.21817 3.264031 ?        ?        ?              ?        0.01 
1 1 1 26  14 6  o 14.35328 3.942533  33.09545       16.29275 6.771100      -154.6 33.09545       16.29275 0.000000       0.000000 14.35328 3.942533 ?        ?        ?              ?        0.01 
1 1 1 26  14 7  o 10.08195 3.826717  12.65189       14.85107 11.64928      167.4  12.65189       14.85107 0.000000       0.000000 10.08195 3.826717 ?        ?        ?              ?        0.01 
1 1 1 26  15 0  o 8.087046 3.008452  8.075413       9.079803 10.20593      -137.7 0.9340732      12.15449 17.09308       13.65822 7.491541 3.220860 10.75316 3.727070 -3.261622      4.925951 0.01 
1 1 1 26  15 1  o 17.82597 2.400753  47.12173       11.65302 6.302442      66.4   61.91312       17.22496 34.63891       15.82377 20.07796 3.176173 14.64914 3.825432 5.428821       4.972123 0.01 
1 1 1 26  15 2  f 12.21976 3.470380  23.56187       12.40035 6.339223      151.6  20.26213       15.68294 29.06594       20.25485 11.55553 3.994352 13.41293 4.542015 -1.857395      6.048532 0.01 
1 1 1 26  15 3  o 8.020009 3.124441  6.821447       10.08210 17.07719      -135.5 18.79928       13.40324 -8.788353      15.30098 11.11388 3.694024 7.176450 3.304742 3.937432       4.956524 0.01 
1 1 1 26  15 4  o 19.68425 3.293079  59.85062       17.47133 4.400868      -11.1  59.85062       17.47133 0.000000       0.000000 19.68425 3.293079 ?        ?        ?              ?        0.01 
1 1 1 26  15 6  o 11.20616 3.858422  18.74008       14.62847 12.77228      -28.0  18.74008       14.62847 0.000000       0.000000 11.20616 3.858422 ?        ?        ?              ?        0.01 
1 1 1 26  16 0  o 32.74176 1.619144  153.5535       14.76553 11.10224      135.0  163.7985       20.67938 142.8977       21.08988 33.45771 2.224872 31.09388 2.447378 2.363827       3.307524 0.03 
1 1 1 26  16 1  o 15.41270 2.729051  36.17631       11.32170 12.91202      -17.1  50.66487       16.79287 24.10272       15.32959 17.89258 3.484593 12.27068 3.942728 5.621908       5.261891 0.02 
1 1 1 26  16 2  o 9.846291 3.231555  14.54601       10.26774 12.97100      131.6  19.97567       13.95830 8.143533       15.15724 11.35111 3.769644 9.256262 3.756046 2.094844       5.321475 0.01 
1 1 1 26  16 3  o 10.79629 3.479623  17.94394       11.93370 10.44726      165.5  24.73087       15.08746 6.601902       19.50405 12.42666 3.901960 9.819398 4.145694 2.607264       5.693160 0.01 
1 1 1 26  16 5  o 12.34849 3.900258  24.25344       15.05325 5.989813      123.3  24.25344       15.05325 0.000000       0.000000 12.34849 3.900258 ?        ?        ?              ?        0.01 
1 1 1 26  17 0  f 8.428551 3.370156  7.198690       12.00903 7.638549      106.8  7.100339       14.34762 7.428811       21.94656 8.871775 3.633811 10.20516 4.356421 -1.333390      5.673006 0.01 
1 1 1 26  17 1  o 16.47627 2.647192  41.20797       11.77318 12.21799      155.9  57.04334       16.49548 24.76585       16.80853 19.12341 3.200363 12.36738 4.137361 6.756028       5.230686 0.02 
1 1 1 26  17 2  o 5.133086 2.468046  -13.85680      10.36461 12.74964      10.6   -19.99477      12.63774 -1.246283      18.11439 5.397260 2.625954 8.565517 3.800039 -3.168258      4.619083 0.00 
1 1 1 26  17 4  o 7.477857 3.316265  -2.037671      13.78299 13.36736      -126.5 -2.037671      13.78299 0.000000       0.000000 7.477857 3.316265 ?        ?        ?              ?        0.01 
1 1 1 26  18 0  o 20.00331 2.607477  60.62315       14.22595 5.357307      -134.1 71.99644       18.38159 43.63710       22.46395 21.45499 3.161134 15.61964 4.736654 5.835350       5.694616 0.01 
1 1 1 26  18 1  o 12.14466 3.918840  24.19615       15.13360 3.723189      -45.9  24.19615       15.13360 0.000000       0.000000 12.14466 3.918840 ?        ?        ?              ?        0.00 
1 1 1 26  18 2  o 10.87632 3.505975  18.66949       12.11483 16.26442      13.6   38.93919       15.13708 -17.45102      20.20670 15.47465 3.573323 7.549416 3.578357 7.925237       5.057003 0.01 
1 1 1 26  18 3  o 13.52980 3.861759  30.24996       15.31683 16.39418      164.6  30.24996       15.31683 0.000000       0.000000 13.52980 3.861759 ?        ?        ?              ?        0.02 
1 1 1 26  19 0  o 18.88190 4.476083  63.00166       23.25126 4.785983      -79.0  0.000000       0.000000 63.00166       23.25126 ?        ?        18.88190 4.476083 ?              ?        0.01 
1 1 1 26  19 1  o 17.54194 2.880839  47.80820       13.62942 24.72588      41.4   51.37147       17.33130 42.03294       22.06440 17.70538 3.625718 15.25223 4.707678 2.453148       5.942059 0.04 
1 1 1 26  19 2  o 7.570215 3.358425  -1.424651      14.14821 21.99396      -142.5 -1.424651      14.14821 0.000000       0.000000 7.570215 3.358425 ?        ?        ?              ?        0.01 
1 1 1 26  20 0  o 11.21756 3.479065  20.64463       12.03366 11.22722      150.8  20.20484       14.97549 21.44616       20.21688 11.14342 3.900134 11.60594 4.450273 -0.4625158     5.917430 0.01 
1 1 1 27  0  0  o 11.72190 4.821860  27.84660       15.61715 15.48039      0.0    27.84660       15.61715 27.84660       15.61715 11.72190 4.821860 11.72190 4.821860 0.000000       0.000000 0.01 
1 1 1 27  0  1  o 7.510192 4.331146  10.61776       14.63367 0.9442157     0.0    10.61776       14.63367 10.61776       14.63367 7.510192 4.331146 7.510192 4.331146 0.000000       0.000000 0.00 
1 1 1 27  0  2  o 36.88947 2.706436  196.3192       27.54148 11.86376      0.0    196.3192       27.54148 196.3192       27.54148 36.88947 2.706436 36.88947 2.706436 0.000000       0.000000 0.03 
1 1 1 27  0  3  o 46.14040 2.597994  304.9823       33.24648 37.40400      180.0  304.9823       33.24648 304.9823       33.24648 46.14040 2.597994 46.14040 2.597994 0.000000       0.000000 0.10 
1 1 1 27  0  4  o 40.84689 2.703561  240.2428       30.53894 31.87307      180.0  240.2428       30.53894 240.2428       30.53894 40.84689 2.703561 40.84689 2.703561 0.000000       0.000000 0.07 
1 1 1 27  0  5  o 30.58805 2.944919  137.0033       24.59679 42.95829      0.0    137.0033       24.59679 137.0033       24.59679 30.58805 2.944919 30.58805 2.944919 0.000000       0.000000 0.07 
1 1 1 27  1  0  o 32.75557 1.701761  152.2039       15.52040 22.66233      13.6   159.7290       22.25291 145.0762       21.65751 33.30780 2.407526 31.71331 2.463620 1.594492       3.444649 0.05 
1 1 1 27  1  1  o 31.47587 1.880193  141.0964       16.45914 9.773775      -114.8 141.3943       21.88123 140.7082       24.97856 31.27170 2.525910 31.02319 2.916034 0.2485142      3.857911 0.02 
1 1 1 27  1  2  o 13.42441 3.114436  27.29164       11.45467 36.35051      -148.7 1.392950       15.51288 58.34195       16.98582 8.578254 3.662294 19.75837 3.185265 -11.18011      4.853690 0.03 
1 1 1 27  1  3  o 25.49122 2.158814  93.43253       15.23062 14.67334      133.9  94.22559       21.67920 92.65961       21.40218 25.20928 3.146331 25.00250 3.132377 0.2067738      4.439728 0.02 
1 1 1 27  1  4  o 14.25228 3.094844  30.75090       11.96966 42.30964      31.3   29.14233       16.57637 32.50343       17.30227 13.72871 4.046936 14.44112 4.098674 -0.7124109     5.759932 0.03 
1 1 1 27  1  5  o 23.03943 3.385772  79.74991       21.14458 19.17033      -95.3  0.000000       0.000000 79.74991       21.14458 ?        ?        23.03943 3.385772 ?              ?        0.02 
1 1 1 27  2  0  o 21.92932 2.928448  70.83628       17.49402 38.41950      -150.3 70.83628       17.49402 0.000000       0.000000 21.92932 2.928448 ?        ?        ?              ?        0.06 
1 1 1 27  2  1  o 20.86291 2.152746  62.71349       12.36814 8.105183      44.4   73.58763       17.58207 52.06132       17.40171 22.36581 2.880489 18.53326 3.488677 3.832550       4.524167 0.01 
1 1 1 27  2  2  o 16.61996 2.774290  40.94241       12.42848 20.18914      -2.6   56.10757       17.77324 26.43052       17.38620 19.26814 3.427142 13.20597 4.194158 6.062172       5.416296 0.02 
1 1 1 27  2  3  o 32.53622 1.966974  151.1996       17.79686 22.18710      100.2  164.8088       25.13570 137.5189       25.20155 33.65790 2.695477 30.58818 2.986935 3.069721       4.023354 0.04 
1 1 1 27  2  4  o 17.03240 4.064693  45.41314       19.07263 15.31479      86.7   0.000000       0.000000 45.41314       19.07263 ?        ?        17.03240 4.064693 ?              ?        0.01 
1 1 1 27  2  5  o 35.57440 1.977601  180.8147       19.57829 37.22595      -91.4  190.2081       27.62850 171.3401       27.74764 36.11631 2.758943 34.17447 2.934503 1.941849       4.027788 0.08 
1 1 1 27  3  0  o 18.39836 2.260708  49.06115       11.37675 4.764206      -47.7  53.18463       16.19474 45.04348       15.98561 18.85440 3.187844 17.22910 3.441413 1.625298       4.691020 0.01 
1 1 1 27  3  1  o 18.92137 3.005341  53.24443       15.35695 3.875817      52.9   58.19389       16.74853 27.11802       38.48021 19.74667 3.140874 15.03596 6.025741 4.710715       6.795192 0.00 
1 1 1 27  3  2  o 26.74094 2.156160  102.7532       15.97253 1.843323      7.0    105.1683       21.87114 99.99294       23.38155 26.72622 2.979643 25.90303 3.306063 0.8231945      4.450654 0.00 
1 1 1 27  3  3  o 10.60300 3.407002  16.43287       11.44666 19.69972      68.2   21.71352       15.98548 10.87586       16.39847 12.13916 4.034185 10.17714 3.978980 1.962020       5.666298 0.01 
1 1 1 27  3  4  o 34.32977 1.985059  168.4450       18.95828 30.42696      -97.2  171.6838       26.16631 164.8661       27.50594 34.30691 2.753012 33.50004 2.969531 0.8068657      4.049345 0.06 
1 1 1 27  3  5  o 16.25419 2.995306  39.66984       13.10141 20.92421      141.5  53.73952       17.95846 23.66143       19.15584 18.75235 3.557822 12.73489 4.413890 6.017459       5.669261 0.02 
1 1 1 27  3  6  o 15.88772 4.326777  40.06593       19.72062 21.26517      -45.1  40.06593       19.72062 0.000000       0.000000 15.88772 4.326777 ?        ?        ?              ?        0.02 
1 1 1 27  4  0  o 14.20276 2.694749  30.01172       10.30198 37.30240      90.9   39.11537       15.41350 22.66132       13.84998 15.98629 3.544046 12.25310 3.719953 3.733189       5.137929 0.03 
1 1 1 27  4  1  o 36.68501 2.071910  192.4867       21.14957 23.25495      -67.8  157.3227       51.65299 199.5695       23.18192 30.42726 6.284211 37.28515 2.235641 -6.857885      6.670037 0.06 
1 1 1 27  4  2  o 14.49065 3.874057  32.61802       15.98661 22.80726      -162.9 32.61802       15.98661 0.000000       0.000000 14.49065 3.874057 ?        ?        ?              ?        0.02 
1 1 1 27  4  3  o 28.78595 2.937871  121.9547       23.29695 15.95136      135.9  121.9547       23.29695 0.000000       0.000000 28.78595 2.937871 ?        ?        ?              ?        0.03 
1 1 1 27  4  4  o 20.40348 2.550856  60.93327       14.22439 40.02213      7.4    63.68916       19.27206 57.63535       21.08225 20.48314 3.492778 19.21308 4.055026 1.270058       5.351891 0.05 
1 1 1 27  4  5  o 23.09336 3.286771  80.01727       20.60844 30.70086      -146.9 80.01727       20.60844 0.000000       0.000000 23.09336 3.286771 ?        ?        ?              ?        0.04 
1 1 1 27  4  6  o 9.238653 3.835857  5.137147       16.27972 17.69497      -21.3  5.137147       16.27972 0.000000       0.000000 9.238653 3.835857 ?        ?        ?              ?        0.01 
1 1 1 27  5  0  f 20.08315 2.849424  59.59660       15.53990 18.41832      -143.2 22.82115       40.65104 65.89053       16.81719 14.76463 6.089328 21.10215 2.931491 -6.337527      6.758221 0.03 
1 1 1 27  5  1  o 26.04847 1.837725  96.84777       13.28854 16.29942      77.0   99.65946       19.30127 94.31400       18.32256 26.11897 2.683070 25.42956 2.616195 0.6894054      3.747444 0.03 
1 1 1 27  5  2  o 11.43520 3.231925  19.80586       10.78113 21.31196      167.3  22.55379       14.74889 16.65276       15.79886 12.23036 3.860326 11.10387 3.993891 1.126488       5.554574 0.01 
1 1 1 27  5  3  o 26.22815 3.043598  101.9218       21.88950 38.23575      -32.6  101.9218       21.88950 0.000000       0.000000 26.22815 3.043598 ?        ?        ?              ?        0.06 
1 1 1 27  5  4  o 13.30402 4.083754  27.30900       16.63136 22.59679      -172.2 27.30900       16.63136 0.000000       0.000000 13.30402 4.083754 ?        ?        ?              ?        0.02 
1 1 1 27  5  5  o 29.60849 2.919889  129.1926       23.84021 2.899420      -43.7  129.1926       23.84021 0.000000       0.000000 29.60849 2.919889 ?        ?        ?              ?        0.00 
1 1 1 27  5  6  o 17.30357 4.027848  47.09370       19.10643 6.993144      -103.8 47.09370       19.10643 0.000000       0.000000 17.30357 4.027848 ?        ?        ?              ?        0.01 
1 1 1 27  6  0  o 30.43307 1.749313  131.8408       14.81120 30.84394      21.3   132.7446       22.52929 131.1528       19.65590 30.15442 2.702785 30.12799 2.353805 0.2643967E-01  3.584055 0.07 
1 1 1 27  6  1  o 14.18702 2.772588  30.15049       10.59560 13.86443      -168.9 28.60761       15.35260 31.55377       14.64155 13.58030 3.863018 14.27021 3.656225 -0.6899099     5.318918 0.01 
1 1 1 27  6  2  o 12.04730 3.226989  22.15503       11.07917 8.364705      -54.4  33.47739       15.42088 10.07568       15.92804 14.66233 3.749940 9.930440 3.909811 4.731889       5.417441 0.01 
1 1 1 27  6  3  f 18.50137 2.693979  50.60476       13.51676 20.08544      89.8   59.01035       18.82073 41.65099       19.42475 19.63954 3.561100 16.19389 4.243101 3.445642       5.539435 0.02 
1 1 1 27  6  4  o 13.65838 3.334315  28.67046       12.61097 35.14780      -86.1  39.76037       16.92715 14.83662       18.90564 15.94349 3.844987 11.17049 4.298340 4.772993       5.767118 0.03 
1 1 1 27  6  5  o 30.65013 2.897058  138.4738       24.51410 22.49721      109.9  138.4738       24.51410 0.000000       0.000000 30.65013 2.897058 ?        ?        ?              ?        0.04 
1 1 1 27  6  6  o 25.43484 3.155413  96.59364       21.94253 25.30455      -166.6 96.59364       21.94253 0.000000       0.000000 25.43484 3.155413 ?        ?        ?              ?        0.03 
1 1 1 27  7  0  o 20.04461 2.091786  58.03730       11.54235 30.42465      123.6  55.32570       16.21459 60.82289       16.43433 19.18647 3.132835 20.18942 3.004962 -1.002953      4.341020 0.04 
1 1 1 27  7  1  o 25.20769 1.939474  91.10720       13.55434 37.21062      -85.8  84.63879       19.66806 96.95802       18.70559 23.86259 3.017424 25.73621 2.638781 -1.873621      4.008492 0.06 
1 1 1 27  7  2  o 26.72304 2.110645  102.8571       15.63053 29.58099      84.5   88.40094       21.01128 120.7707       23.38925 24.30565 3.169531 28.56578 2.974118 -4.260126      4.346413 0.05 
1 1 1 27  7  3  o 15.33526 3.114528  35.72990       12.88827 22.22076      -143.5 35.10065       17.40020 36.49475       19.18355 14.90779 4.066054 15.14053 4.321902 -0.2327394     5.933939 0.02 
1 1 1 27  7  4  o 37.73088 2.003908  203.9962       21.04870 9.813473      34.2   246.3539       29.50402 160.0918       30.03787 41.14223 2.579728 32.68583 3.335987 8.456406       4.217085 0.02 
1 1 1 27  7  5  o 33.33151 2.769460  163.0710       25.55781 31.55632      76.0   163.0710       25.55781 0.000000       0.000000 33.33151 2.769460 ?        ?        ?              ?        0.06 
1 1 1 27  7  6  o 14.43818 4.110527  32.94267       17.37564 25.35494      -148.5 32.94267       17.37564 0.000000       0.000000 14.43818 4.110527 ?        ?        ?              ?        0.02 
1 1 1 27  8  0  o 26.95756 1.789995  103.8249       13.40529 12.02724      -42.6  121.8226       19.49639 87.68655       18.46179 28.94798 2.433096 24.38955 2.757626 4.558430       3.677562 0.02 
1 1 1 27  8  1  o 18.17814 2.664988  48.96336       13.13311 13.83354      -129.5 47.91488       17.05002 50.49300       20.59389 17.59871 3.589405 17.79440 4.208739 -0.1956997     5.531484 0.02 
1 1 1 27  8  2  o 11.18622 3.401771  18.94354       11.57540 18.89560      66.2   22.24824       15.27724 14.48905       17.73695 12.12413 3.939436 10.90900 4.172053 1.215125       5.738047 0.01 
1 1 1 27  8  3  o 25.82586 2.222027  96.53119       15.87728 16.15222      36.4   95.04677       21.44634 98.33149       23.61819 25.21654 3.109903 25.49715 3.400140 -0.2806149     4.607868 0.03 
1 1 1 27  8  4  o 23.88814 3.160846  85.68914       20.57863 26.94359      -158.2 85.68914       20.57863 0.000000       0.000000 23.88814 3.160846 ?        ?        ?              ?        0.04 
1 1 1 27  8  6  o 17.93328 3.877608  50.51209       18.86160 18.01016      85.8   50.51209       18.86160 0.000000       0.000000 17.93328 3.877608 ?        ?        ?              ?        0.02 
1 1 1 27  9  0  o 32.54869 1.845274  151.5665       16.71178 24.62588      31.8   156.0593       22.03459 145.4825       25.64138 32.75269 2.425153 31.31235 2.966366 1.440344       3.831540 0.06 
1 1 1 27  9  1  o 33.56407 1.958549  161.6446       18.28643 19.46965      105.7  152.4911       24.63972 172.8679       27.28377 32.17744 2.767639 34.19981 2.882219 -2.022366      3.995874 0.05 
1 1 1 27  9  2  o 22.99312 2.319450  77.00142       14.69680 4.754208      -75.9  81.43046       19.83896 71.61450       21.87934 23.27886 3.129531 21.46965 3.785832 1.809210       4.911872 0.01 
1 1 1 27  9  3  o 7.814804 3.202109  4.131996       11.14645 15.59885      26.8   3.194962       14.33491 5.564924       17.72676 8.457802 3.561563 9.531493 3.983605 -1.073691      5.343579 0.01 
1 1 1 27  9  5  o 14.41138 4.009592  32.98087       16.73184 27.45403      -69.0  32.98087       16.73184 0.000000       0.000000 14.41138 4.009592 ?        ?        ?              ?        0.02 
1 1 1 27  10 0  o 25.08395 2.461782  92.20064       17.03070 21.10118      -82.0  111.1266       20.96669 55.49646       29.19836 27.39100 2.778135 17.94554 5.391121 9.445459       6.064835 0.04 
1 1 1 27  10 1  o 17.61191 2.680938  46.24622       12.77613 15.39400      102.2  55.42008       17.10854 34.68052       19.20981 19.00868 3.343453 14.65571 4.365805 4.352965       5.498994 0.02 
1 1 1 27  10 2  o 7.319506 3.126613  1.010464       11.31776 15.67304      -27.6  10.13106       15.34077 -9.882801      16.76542 9.746259 3.837128 7.514018 3.459860 2.232241       5.166641 0.01 
1 1 1 27  10 3  o 8.109497 3.645591  -5.154334      17.26347 6.736739      -42.8  0.000000       0.000000 -5.154334      17.26347 ?        ?        8.109497 3.645591 ?              ?        0.00 
1 1 1 27  10 4  o 17.29054 3.652285  46.80724       17.08957 19.66070      136.5  46.80724       17.08957 0.000000       0.000000 17.29054 3.652285 ?        ?        ?              ?        0.02 
1 1 1 27  10 5  o 23.70100 3.301835  85.32629       21.27141 12.48332      -159.6 85.32629       21.27141 0.000000       0.000000 23.70100 3.301835 ?        ?        ?              ?        0.02 
1 1 1 27  11 0  o 24.04057 2.239842  84.23663       14.87123 18.03619      -14.5  95.61968       19.97055 70.06763       22.28078 25.29983 2.876281 21.02742 3.937233 4.272411       4.875941 0.03 
1 1 1 27  11 1  o 15.78971 3.739966  39.55030       16.24319 10.45701      -2.1   39.55030       16.24319 0.000000       0.000000 15.78971 3.739966 ?        ?        ?              ?        0.01 
1 1 1 27  11 2  o 23.31896 2.380715  79.71751       15.29318 4.150954      -45.0  66.80200       20.03287 97.75857       23.67655 20.72218 3.590172 25.24117 3.447354 -4.518993      4.977307 0.01 
1 1 1 27  11 3  o 10.54188 3.898393  14.88818       15.20460 6.065984      -127.8 14.88818       15.20460 0.000000       0.000000 10.54188 3.898393 ?        ?        ?              ?        0.00 
1 1 1 27  11 4  o 16.86942 3.705055  44.89752       16.98375 13.92981      -153.1 44.89752       16.98375 0.000000       0.000000 16.86942 3.705055 ?        ?        ?              ?        0.01 
1 1 1 27  11 5  o 14.05029 4.065288  31.68225       16.86435 15.70248      -146.4 31.68225       16.86435 0.000000       0.000000 14.05029 4.065288 ?        ?        ?              ?        0.01 
1 1 1 27  12 0  f 12.03638 4.294241  21.67532       18.22480 14.25078      177.7  0.000000       0.000000 21.67532       18.22480 ?        ?        12.03638 4.294241 ?              ?        0.01 
1 1 1 27  12 1  o 17.62811 2.644265  46.54317       12.62207 8.162792      158.4  45.54682       16.19112 48.08675       20.15279 17.02175 3.520825 17.11828 4.236776 -0.9652901E-01 5.508764 0.01 
1 1 1 27  12 2  o 15.63115 2.960199  37.35691       12.45455 17.13720      -62.8  51.61973       16.36707 17.73748       19.19604 18.25370 3.332032 11.45876 4.350328 6.794938       5.479762 0.02 
1 1 1 27  12 3  o 17.55268 3.603117  48.48779       17.07741 4.610216      -150.5 48.48779       17.07741 0.000000       0.000000 17.55268 3.603117 ?        ?        ?              ?        0.01 
1 1 1 27  12 4  o 12.30144 3.918300  23.71872       15.16518 11.06605      94.0   23.71872       15.16518 0.000000       0.000000 12.30144 3.918300 ?        ?        ?              ?        0.01 
1 1 1 27  12 5  o 6.050634 2.876276  -14.68575      13.24244 19.60210      26.7   -14.68575      13.24244 0.000000       0.000000 6.050634 2.876276 ?        ?        ?              ?        0.01 
1 1 1 27  13 0  o 15.65296 2.877783  37.48477       12.12172 7.962339      -49.9  41.82287       15.64813 30.97566       19.16786 16.22263 3.551212 13.71989 4.408819 2.502740       5.661165 0.01 
1 1 1 27  13 1  o 12.06598 3.312004  22.89754       11.50255 19.45769      -57.2  22.89754       14.03098 22.89754       20.08635 12.03711 3.760427 12.31279 4.492803 -0.2756767     5.858847 0.02 
1 1 1 27  13 2  o 8.847552 3.284802  9.994473       10.81435 17.35007      163.3  10.66197       13.38015 8.736969       18.36505 9.415718 3.617880 9.950067 4.097180 -0.5343485     5.465889 0.01 
1 1 1 27  13 3  o 24.12442 2.973810  87.99989       19.62007 7.583126      -53.2  87.99989       19.62007 0.000000       0.000000 24.12442 2.973810 ?        ?        ?              ?        0.01 
1 1 1 27  13 4  o 10.95034 3.873720  17.54078       14.80175 13.10858      45.5   17.54078       14.80175 0.000000       0.000000 10.95034 3.873720 ?        ?        ?              ?        0.01 
1 1 1 27  13 5  o 8.177900 3.510254  1.618106       14.39277 21.45970      140.8  1.618106       14.39277 0.000000       0.000000 8.177900 3.510254 ?        ?        ?              ?        0.01 
1 1 1 27  14 0  o 5.355061 2.507782  -8.255567      9.399452 4.283792      118.3  -7.474644      11.70058 -9.676551      15.78330 6.228250 2.875901 7.174834 3.322542 -0.9465847     4.394325 0.00 
1 1 1 27  14 1  o 12.09346 3.353024  23.15834       11.72310 5.843661      98.2   33.51559       15.13766 7.638880       18.52998 14.38091 3.734745 9.771429 4.077548 4.609483       5.529440 0.01 
1 1 1 27  14 2  o 11.50101 3.935606  20.39581       15.21303 17.23737      163.4  20.39581       15.21303 0.000000       0.000000 11.50101 3.935606 ?        ?        ?              ?        0.01 
1 1 1 27  14 3  o 9.456224 3.734715  9.961100       14.57387 13.52225      -73.9  9.961100       14.57387 0.000000       0.000000 9.456224 3.734715 ?        ?        ?              ?        0.01 
1 1 1 27  14 4  o 9.109976 3.658202  8.185061       14.21228 16.65247      51.9   8.185061       14.21228 0.000000       0.000000 9.109976 3.658202 ?        ?        ?              ?        0.01 
1 1 1 27  15 0  o 10.28287 3.364733  16.24993       11.13511 7.735359      -26.6  4.581418       13.84731 37.60239       18.73190 8.384230 3.513626 14.88927 4.277292 -6.505035      5.535413 0.01 
1 1 1 27  15 1  o 11.03033 3.447611  19.14469       11.79218 22.10700      -157.2 18.40588       15.30517 20.22394       18.49825 11.04060 3.935671 11.61239 4.298917 -0.5717897     5.828395 0.02 
1 1 1 27  15 2  o 11.36470 3.882109  20.10935       14.80087 2.605045      42.5   20.10935       14.80087 0.000000       0.000000 11.36470 3.882109 ?        ?        ?              ?        0.00 
1 1 1 27  15 3  o 14.13296 3.841665  32.65621       15.56360 9.160712      -99.3  32.65621       15.56360 0.000000       0.000000 14.13296 3.841665 ?        ?        ?              ?        0.01 
1 1 1 27  16 0  o 5.954739 2.738615  -6.050406      10.46036 6.845749      89.4   -7.201554      13.29051 -4.176558      16.95678 6.689635 3.080355 7.938570 3.586897 -1.248935      4.728046 0.00 
1 1 1 27  16 1  o 7.836390 3.346386  2.484546       12.95767 2.273880      146.8  2.484546       12.95767 0.000000       0.000000 7.836390 3.346386 ?        ?        ?              ?        0.00 
1 1 1 27  16 2  f 10.41361 3.772224  15.86404       14.12440 14.27307      -21.8  15.86404       14.12440 0.000000       0.000000 10.41361 3.772224 ?        ?        ?              ?        0.01 
1 1 1 27  17 0  o 14.01830 3.891230  33.17184       15.77848 8.203871      -170.5 33.17184       15.77848 0.000000       0.000000 14.01830 3.891230 ?        ?        ?              ?        0.01 
1 1 1 27  17 1  o 10.20343 3.764871  15.10779       14.16723 7.910972      28.5   15.10779       14.16723 0.000000       0.000000 10.20343 3.764871 ?        ?        ?              ?        0.01 
1 1 1 28  0  0  o 7.723377 4.499214  11.31127       16.04237 30.26762      180.0  11.31127       16.04237 11.31127       16.04237 7.723377 4.499214 7.723377 4.499214 0.000000       0.000000 0.02 
1 1 1 28  0  1  o 6.815610 4.240769  5.457980       16.29522 31.79270      180.0  5.457980       16.29522 5.457980       16.29522 6.815610 4.240769 6.815610 4.240769 0.000000       0.000000 0.01 
1 1 1 28  0  2  o 26.06413 3.308467  102.2273       23.03550 12.70781      0.0    102.2273       23.03550 102.2273       23.03550 26.06413 3.308467 26.06413 3.308467 0.000000       0.000000 0.02 
1 1 1 28  1  0  o 6.956515 3.032393  -0.9934258     11.07690 10.62342      1.7    3.479510       15.45839 -5.713882      15.88034 8.773681 3.696758 7.731108 3.484170 1.042573       5.079907 0.00 
1 1 1 28  1  1  o 29.78807 2.108783  127.8468       17.43687 7.701002      -142.2 132.1335       24.49672 123.4443       24.82550 29.84634 2.977373 28.74625 3.142166 1.100094       4.328737 0.01 
1 1 1 28  1  2  o 17.67952 2.781655  46.62036       13.28653 17.89598      53.0   36.32287       17.94792 59.10583       19.76292 15.10314 4.133726 19.49694 3.764374 -4.393806      5.590904 0.02 
1 1 1 28  2  0  o 15.57191 3.977794  38.48086       17.36625 19.99644      56.5   38.48086       17.36625 0.000000       0.000000 15.57191 3.977794 ?        ?        ?              ?        0.02 
1 1 1 28  2  1  o 16.00253 3.025816  38.80026       13.03278 7.758353      101.3  39.49301       17.62853 37.96523       19.35439 15.77720 3.995641 15.37552 4.325005 0.4016809      5.888193 0.01 
1 1 1 28  2  2  o 17.78286 2.776331  47.16815       13.34326 7.665891      -43.3  42.47217       18.05266 52.82286       19.80995 16.36906 3.985258 18.29061 3.989145 -1.921545      5.638755 0.01 
1 1 1 28  3  0  o 37.66515 1.928865  203.2527       20.23036 31.11759      -111.9 212.1699       28.09171 193.6456       29.15819 38.06443 2.658190 36.19453 2.907862 1.869900       3.939750 0.08 
1 1 1 28  3  1  o 11.87495 4.016214  20.98782       15.83650 13.26772      132.6  20.98782       15.83650 0.000000       0.000000 11.87495 4.016214 ?        ?        ?              ?        0.01 
1 1 1 28  3  2  o 15.27929 4.566390  37.79336       20.98910 10.91286      39.7   0.000000       0.000000 37.79336       20.98910 ?        ?        15.27929 4.566390 ?              ?        0.01 
1 1 1 28  4  0  o 20.27964 2.448575  60.38515       13.59295 7.843197      -108.3 41.65099       18.20478 83.98949       20.43451 16.15426 4.043418 23.60594 3.179103 -7.451679      5.143533 0.01 
1 1 1 28  4  1  o 22.14704 3.557351  75.31936       21.26653 27.24738      80.5   0.000000       0.000000 75.31936       21.26653 ?        ?        22.14704 3.557351 ?              ?        0.04 
1 1 1 28  4  2  o 11.63710 3.926973  20.14755       15.14038 29.94327      -76.6  20.14755       15.14038 0.000000       0.000000 11.63710 3.926973 ?        ?        ?              ?        0.02 
1 1 1 28  5  0  o 35.13319 2.837021  182.4355       27.61115 36.25740      150.6  0.000000       0.000000 182.4355       27.61115 ?        ?        35.13319 2.837021 ?              ?        0.09 
1 1 1 28  5  1  o 6.833163 2.957283  -0.3034292     10.37947 19.84604      -29.6  1.299564       13.76010 -2.419615      15.81003 8.031612 3.439548 8.068292 3.566221 -0.3667927E-01 4.954636 0.01 
1 1 1 28  5  2  o 13.00601 3.952448  26.54511       15.63003 10.83777      -18.2  26.54511       15.63003 0.000000       0.000000 13.00601 3.952448 ?        ?        ?              ?        0.01 
1 1 1 28  6  0  o 21.40192 2.372361  67.10820       13.94753 14.91753      -95.8  68.46346       18.65126 65.38881       21.00794 21.20754 3.251326 20.40891 3.824779 0.7986259      5.019965 0.02 
1 1 1 28  6  1  o 12.46715 3.297737  24.11971       11.66176 17.05584      16.2   26.33504       15.50728 21.23609       17.69234 12.94025 3.937799 12.00693 4.236224 0.9333181      5.783758 0.02 
1 1 1 28  6  2  o 7.192375 3.190298  -2.746177      12.76212 26.55171      169.4  -2.746177      12.76212 0.000000       0.000000 7.192375 3.190298 ?        ?        ?              ?        0.01 
1 1 1 28  7  0  o 25.26330 2.174977  92.70275       15.20236 12.72507      78.9   88.95476       20.04483 97.77766       23.32478 24.32727 3.013544 25.29654 3.385134 -0.9692650     4.532172 0.03 
1 1 1 28  7  1  o 9.761950 3.311406  13.72858       10.76639 16.45343      -1.6   10.95224       13.79405 18.05640       17.22225 9.598752 3.677163 11.35621 4.157586 -1.757455      5.550410 0.01 
1 1 1 28  7  2  o 11.49675 3.897384  19.80380       14.91371 6.759648      -151.6 19.80380       14.91371 0.000000       0.000000 11.49675 3.897384 ?        ?        ?              ?        0.01 
1 1 1 28  8  0  o 27.86099 2.059895  112.3685       15.92099 23.17766      153.8  87.29330       20.62077 149.3783       25.05194 23.97606 3.154812 31.65320 2.863729 -7.677143      4.260726 0.05 
1 1 1 28  8  1  o 22.39907 3.149238  76.29331       19.16466 19.90705      -67.1  76.29331       19.16466 0.000000       0.000000 22.39907 3.149238 ?        ?        ?              ?        0.03 
1 1 1 28  9  0  o 29.48758 2.005637  125.7886       16.42517 21.19410      66.6   126.4044       21.98250 125.0103       24.71409 29.14092 2.731846 28.70791 3.132028 0.4330120      4.156030 0.05 
1 1 1 28  9  1  o 13.68461 3.909792  30.13538       15.69267 28.09412      -100.3 30.13538       15.69267 0.000000       0.000000 13.68461 3.909792 ?        ?        ?              ?        0.03 
1 1 1 28  10 0  o 9.112163 3.617602  8.715962       13.74048 16.27859      72.6   8.715962       13.74048 0.000000       0.000000 9.112163 3.617602 ?        ?        ?              ?        0.01 
1 1 1 28  10 1  o 9.078996 3.618060  8.395129       13.79428 19.72437      -158.7 8.395129       13.79428 0.000000       0.000000 9.078996 3.618060 ?        ?        ?              ?        0.01 
1 1 1 28  11 0  o 9.336709 3.390908  11.91420       11.42302 10.59485      24.2   31.39580       14.04920 -26.08678      19.62170 13.98380 3.580797 6.913187 3.341793 7.070614       4.897927 0.01 
# 
#END OF REFLECTIONS
